REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : ARIA 1.0 REMARK 3 AUTHORS : LINGE, NILGES REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NO MANUAL ASSIGNMENTS OF NOE PEAKS REMARK 3 WERE INITIALLY PERFORMED - THE GLOBAL FOLD OF THE PROTEIN WAS REMARK 3 DETERMINED USING RESTRAINTS WITH LOW AMBIGUITY. THE SET OF REMARK 3 GLOBAL FOLD STRUCTURES SERVED AS AN ASSIGNMENT FILTER TO REMARK 3 REDUCE THE AMBIGUITY OF THE OTHER RESTRAINTS. THE RESTRAINT REMARK 3 LIST AND STRUCTURES WERE FURTHER REFINED BY MANUALLY CHOOSING REMARK 3 POSSIBILITIES FROM THE RESTRAINTS WITH LOW AMBIGUITY (BASED ON REMARK 3 THE SPECTRA). REMARK 4 REMARK 4 1IEH COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-APR-01. REMARK 100 THE RCSB ID CODE IS RCSB013207. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : 0.16 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 10MM SODIUM PHOSPHATE 150MM REMARK 210 NACL 0.2MM EDTA REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D COMBINED 13C/15N-SEPARATED REMARK 210 NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE, NMRVIEW 4.1.2, ARIA REMARK 210 1.0, CNS 1.0 REMARK 210 METHOD USED : SIMULATED ANNEALING USING REMARK 210 TORSION ANGLE AND CARTESIAN REMARK 210 DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 150 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 SER A 7 -178.21 -171.82 REMARK 500 1 PRO A 14 90.55 -51.69 REMARK 500 1 SER A 30 30.24 -78.23 REMARK 500 1 SER A 31 -34.85 -150.71 REMARK 500 1 PRO A 41 93.35 -31.80 REMARK 500 1 LYS A 43 -155.74 41.38 REMARK 500 1 LEU A 45 142.58 66.55 REMARK 500 1 ASP A 62 -56.33 75.55 REMARK 500 1 ALA A 75 69.71 -162.57 REMARK 500 1 LYS A 76 -16.21 -167.64 REMARK 500 1 LYS A 87 45.85 -162.24 REMARK 500 1 THR A 91 95.57 -60.31 REMARK 500 1 ALA A 92 -163.93 -175.06 REMARK 500 1 SER A 100 57.79 -143.49 REMARK 500 1 ALA A 106 111.97 63.43 REMARK 500 1 LYS A 122 -13.21 -157.80 REMARK 500 1 LEU A 123 111.60 63.33 REMARK 500 1 ILE A 124 -58.74 -131.38 REMARK 500 1 GLU A 126 16.76 -164.75 REMARK 500 1 GLU A 127 109.04 61.31 REMARK 500 1 LEU A 129 -147.24 56.48 REMARK 500 1 ASN A 130 -59.67 -152.70 REMARK 500 1 HIS A 131 29.39 -163.42 REMARK 500 2 PRO A 14 91.26 -48.83 REMARK 500 2 SER A 25 111.35 -172.60 REMARK 500 2 PHE A 27 -11.79 -168.06 REMARK 500 2 THR A 28 144.01 65.10 REMARK 500 2 SER A 30 14.59 58.38 REMARK 500 2 LEU A 45 153.38 64.66 REMARK 500 2 VAL A 48 -75.94 59.04 REMARK 500 2 ASP A 55 73.90 52.10 REMARK 500 2 SER A 57 -165.99 -65.05 REMARK 500 2 ASP A 62 -12.80 71.41 REMARK 500 2 ARG A 67 -65.01 -122.29 REMARK 500 2 ALA A 75 -62.24 -168.93 REMARK 500 2 LYS A 87 -57.68 -135.30 REMARK 500 2 SER A 88 -20.91 -173.42 REMARK 500 2 THR A 91 90.70 -60.71 REMARK 500 2 ALA A 92 -171.06 -172.58 REMARK 500 2 ALA A 106 96.74 67.61 REMARK 500 2 SER A 116 -117.92 -159.70 REMARK 500 2 SER A 117 -13.75 69.62 REMARK 500 2 LYS A 122 48.53 -90.00 REMARK 500 2 SER A 125 -177.61 57.83 REMARK 500 2 GLU A 126 -93.69 55.66 REMARK 500 2 HIS A 133 -178.65 59.61 REMARK 500 2 HIS A 134 85.66 55.40 REMARK 500 3 PRO A 14 91.33 -49.03 REMARK 500 3 THR A 28 -116.09 -72.53 REMARK 500 3 PHE A 29 -54.90 -177.52 REMARK 500 3 PRO A 41 97.65 -49.88 REMARK 500 3 LEU A 45 124.97 65.72 REMARK 500 3 VAL A 48 -77.98 56.58 REMARK 500 3 ASP A 55 -76.45 -76.62 REMARK 500 3 SER A 57 -178.68 -59.71 REMARK 500 3 ASP A 62 -43.50 75.79 REMARK 500 3 ASN A 74 31.67 -88.41 REMARK 500 3 ALA A 75 16.45 -149.79 REMARK 500 3 LYS A 87 51.21 -158.38 REMARK 500 3 THR A 91 95.09 -61.44 REMARK 500 3 ALA A 92 -167.60 -177.34 REMARK 500 3 ALA A 106 -56.03 76.52 REMARK 500 3 TRP A 107 -151.90 44.53 REMARK 500 3 GLN A 118 63.10 -150.28 REMARK 500 3 ILE A 124 86.29 54.80 REMARK 500 3 GLU A 127 -45.68 -132.39 REMARK 500 3 LEU A 129 -129.55 -128.95 REMARK 500 3 ASN A 130 -97.85 60.69 REMARK 500 4 PRO A 14 92.76 -51.91 REMARK 500 4 SER A 25 137.32 -171.18 REMARK 500 4 PHE A 27 -12.69 -158.90 REMARK 500 4 THR A 28 141.92 65.14 REMARK 500 4 SER A 31 -28.62 -146.35 REMARK 500 4 PRO A 41 91.91 -57.89 REMARK 500 4 LEU A 45 160.54 62.85 REMARK 500 4 VAL A 48 -78.40 56.57 REMARK 500 4 PRO A 53 -73.42 -53.49 REMARK 500 4 ASP A 55 -80.30 63.95 REMARK 500 4 ASP A 62 -48.30 76.00 REMARK 500 4 ARG A 67 -55.97 -145.20 REMARK 500 4 LYS A 76 -155.79 -138.76 REMARK 500 4 LYS A 87 61.60 -159.61 REMARK 500 4 THR A 91 90.73 -59.21 REMARK 500 4 SER A 100 -31.54 -131.87 REMARK 500 4 ALA A 106 89.87 63.29 REMARK 500 4 SER A 116 -104.14 -120.34 REMARK 500 4 SER A 117 58.80 -173.34 REMARK 500 4 GLN A 118 158.34 64.41 REMARK 500 4 SER A 119 -29.54 -148.07 REMARK 500 4 GLU A 120 -85.12 61.24 REMARK 500 4 LEU A 123 75.94 55.57 REMARK 500 4 ILE A 124 148.22 -175.13 REMARK 500 4 SER A 125 -71.93 -113.05 REMARK 500 4 GLU A 127 -162.53 55.15 REMARK 500 4 ASP A 128 113.65 63.26 REMARK 500 4 LEU A 129 -147.01 59.58 REMARK 500 4 HIS A 131 125.09 64.75 REMARK 500 5 PRO A 14 90.72 -52.91 REMARK 500 5 SER A 17 149.58 -175.03 REMARK 500 5 PHE A 29 -169.77 -76.01 REMARK 500 5 SER A 30 18.44 57.58 REMARK 500 5 SER A 31 -22.40 -151.54 REMARK 500 5 ALA A 40 -54.25 165.57 REMARK 500 5 PRO A 41 -73.46 -63.18 REMARK 500 5 LYS A 43 -168.27 47.23 REMARK 500 5 LEU A 45 160.06 68.15 REMARK 500 5 PRO A 53 -83.82 -51.09 REMARK 500 5 ASP A 62 -31.36 74.70 REMARK 500 5 SER A 85 -71.77 70.47 REMARK 500 5 LEU A 86 153.89 61.23 REMARK 500 5 LYS A 87 -67.99 -172.08 REMARK 500 5 SER A 88 -44.54 -151.07 REMARK 500 5 THR A 91 89.73 -67.61 REMARK 500 5 LEU A 104 171.02 61.52 REMARK 500 5 ALA A 106 117.59 64.97 REMARK 500 5 TRP A 107 -134.18 -129.65 REMARK 500 5 GLN A 118 -179.05 60.62 REMARK 500 5 LEU A 129 -87.05 -131.42 REMARK 500 5 HIS A 131 15.99 -166.85 REMARK 500 5 HIS A 132 -78.50 -128.92 REMARK 500 5 HIS A 133 -7.83 -157.80 REMARK 500 5 HIS A 134 -87.04 61.89 REMARK 500 6 PRO A 14 30.90 -69.94 REMARK 500 6 SER A 25 103.41 -162.50 REMARK 500 6 THR A 28 -106.72 -85.13 REMARK 500 6 PHE A 29 -62.35 -173.81 REMARK 500 6 PRO A 41 -18.05 -49.37 REMARK 500 6 LEU A 45 149.44 66.42 REMARK 500 6 ASP A 62 -51.11 76.53 REMARK 500 6 ALA A 75 19.01 58.07 REMARK 500 6 THR A 91 90.55 -63.95 REMARK 500 6 ALA A 92 -179.49 -170.24 REMARK 500 6 ALA A 103 159.63 66.62 REMARK 500 6 ALA A 106 108.97 64.34 REMARK 500 6 LYS A 122 -72.30 -104.11 REMARK 500 6 LEU A 123 91.42 57.11 REMARK 500 6 GLU A 127 97.68 57.74 REMARK 500 6 LEU A 129 -82.04 63.06 REMARK 500 6 ASN A 130 68.86 61.06 REMARK 500 7 PRO A 14 82.90 -58.17 REMARK 500 7 SER A 17 136.45 -174.75 REMARK 500 7 THR A 28 -119.05 -72.57 REMARK 500 7 PHE A 29 -60.04 -169.70 REMARK 500 7 TYR A 32 -168.98 -112.75 REMARK 500 7 PRO A 41 92.54 -54.21 REMARK 500 7 LYS A 43 -99.29 -142.86 REMARK 500 7 LEU A 45 162.92 64.19 REMARK 500 7 VAL A 48 -76.79 55.99 REMARK 500 7 ASP A 62 -27.93 73.04 REMARK 500 7 ALA A 75 51.91 -171.44 REMARK 500 7 LYS A 76 -8.25 -158.85 REMARK 500 7 ASN A 77 73.37 54.99 REMARK 500 7 LYS A 87 -49.94 -162.32 REMARK 500 7 SER A 88 -46.03 -175.85 REMARK 500 7 THR A 91 92.74 -63.79 REMARK 500 7 ALA A 92 -166.58 -172.39 REMARK 500 7 SER A 100 -47.33 -153.21 REMARK 500 7 ALA A 106 111.14 67.17 REMARK 500 7 GLN A 118 -152.06 38.58 REMARK 500 7 SER A 119 31.64 -142.25 REMARK 500 7 GLN A 121 -30.72 -157.63 REMARK 500 7 LEU A 123 70.01 -165.06 REMARK 500 7 ILE A 124 -95.57 52.43 REMARK 500 7 SER A 125 15.78 57.53 REMARK 500 7 GLU A 126 19.06 -160.52 REMARK 500 7 ASP A 128 -178.93 60.33 REMARK 500 7 HIS A 131 -166.37 -114.11 REMARK 500 7 HIS A 133 -64.21 -105.06 REMARK 500 8 PRO A 14 93.97 -34.14 REMARK 500 8 SER A 25 114.94 179.52 REMARK 500 8 PHE A 27 -24.55 -154.64 REMARK 500 8 THR A 28 161.20 61.80 REMARK 500 8 PHE A 29 -160.05 -105.25 REMARK 500 8 SER A 30 -7.24 66.62 REMARK 500 8 PRO A 41 98.89 -50.59 REMARK 500 8 LEU A 45 166.44 64.05 REMARK 500 8 VAL A 48 -77.98 58.52 REMARK 500 8 ASP A 55 83.86 57.66 REMARK 500 8 ASP A 62 -24.57 73.35 REMARK 500 8 ASN A 77 66.93 -104.28 REMARK 500 8 SER A 85 -93.87 -176.39 REMARK 500 8 LEU A 86 94.24 53.07 REMARK 500 8 SER A 88 17.19 57.44 REMARK 500 8 ASP A 90 -98.94 -59.47 REMARK 500 8 THR A 91 91.05 44.07 REMARK 500 8 ALA A 106 109.99 61.27 REMARK 500 8 TRP A 107 -128.62 -128.70 REMARK 500 8 SER A 116 109.31 -161.34 REMARK 500 8 SER A 117 109.51 -165.47 REMARK 500 8 GLN A 118 177.96 56.00 REMARK 500 8 GLN A 121 -15.58 -146.99 REMARK 500 8 ILE A 124 105.53 -53.92 REMARK 500 8 SER A 125 7.84 -170.39 REMARK 500 8 GLU A 126 -68.61 -143.38 REMARK 500 8 ASP A 128 51.87 -95.34 REMARK 500 8 LEU A 129 -32.93 -147.50 REMARK 500 8 ASN A 130 111.90 63.39 REMARK 500 8 HIS A 132 -162.37 -70.16 REMARK 500 9 GLN A 3 160.13 61.80 REMARK 500 9 PRO A 14 94.49 -45.76 REMARK 500 9 SER A 17 112.29 -164.54 REMARK 500 9 PHE A 27 -13.21 -158.27 REMARK 500 9 THR A 28 144.70 65.65 REMARK 500 9 SER A 30 5.68 59.59 REMARK 500 9 LEU A 45 165.73 161.98 REMARK 500 9 ASP A 55 -63.00 -161.48 REMARK 500 9 ASP A 62 -42.54 76.29 REMARK 500 9 ARG A 67 -65.77 -99.09 REMARK 500 9 LYS A 87 -48.55 -153.11 REMARK 500 9 SER A 88 -49.55 -175.46 REMARK 500 9 SER A 100 -69.67 -127.18 REMARK 500 9 ALA A 103 142.03 -170.70 REMARK 500 9 ALA A 106 119.10 63.96 REMARK 500 9 TRP A 107 -85.88 -111.61 REMARK 500 9 GLN A 109 -132.54 76.75 REMARK 500 9 GLN A 118 -70.50 -129.07 REMARK 500 9 SER A 119 -90.88 59.02 REMARK 500 9 GLU A 120 -175.24 58.77 REMARK 500 9 GLN A 121 -72.06 -126.66 REMARK 500 9 GLU A 127 9.44 -167.31 REMARK 500 9 ASP A 128 -74.01 -96.13 REMARK 500 9 LEU A 129 109.66 61.85 REMARK 500 9 HIS A 131 -165.61 57.61 REMARK 500 10 PRO A 14 106.14 -49.21 REMARK 500 10 SER A 17 112.56 -167.92 REMARK 500 10 PHE A 27 -14.14 -167.88 REMARK 500 10 THR A 28 159.88 64.06 REMARK 500 10 PHE A 29 -164.97 -100.52 REMARK 500 10 SER A 30 14.17 59.61 REMARK 500 10 SER A 31 -37.57 -136.17 REMARK 500 10 LYS A 43 -176.94 54.94 REMARK 500 10 LEU A 45 134.76 62.24 REMARK 500 10 VAL A 48 -77.84 55.13 REMARK 500 10 ALA A 61 20.60 -76.61 REMARK 500 10 ASP A 62 -57.07 75.90 REMARK 500 10 SER A 63 30.71 -81.05 REMARK 500 10 VAL A 64 -11.14 -148.44 REMARK 500 10 ARG A 67 -65.66 -96.42 REMARK 500 10 ASN A 74 46.87 -88.66 REMARK 500 10 ALA A 75 -69.71 -155.46 REMARK 500 10 SER A 88 -34.15 177.93 REMARK 500 10 THR A 91 99.25 -46.69 REMARK 500 10 ALA A 92 174.14 179.74 REMARK 500 10 SER A 100 136.02 -171.04 REMARK 500 10 ALA A 106 115.91 65.85 REMARK 500 10 TRP A 107 -130.26 -124.44 REMARK 500 10 SER A 116 -116.95 -119.63 REMARK 500 10 SER A 117 25.33 -158.23 REMARK 500 10 GLN A 118 -164.29 -129.92 REMARK 500 10 GLU A 120 46.74 -148.29 REMARK 500 10 GLN A 121 -63.29 -159.95 REMARK 500 10 LEU A 123 112.29 62.59 REMARK 500 10 GLU A 127 119.02 63.59 REMARK 500 10 LEU A 129 6.55 -162.73 REMARK 500 10 HIS A 132 -168.46 -100.69 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4969 RELATED DB: BMRB REMARK 900 NMR DATA