============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 9 0.840 48.882 71.530 9.526 -99.200 -91.000 HIS 13 0.900 55.979 64.264 9.666 -99.200 -91.000 HIS 26 0.900 35.626 52.720 11.949 -99.200 -91.000 PHE 33 1.000 32.815 51.227 1.666 -99.200 -91.000 PHE 48 1.000 49.964 54.683 8.173 -99.200 -91.000 HIS 53 0.900 40.869 62.034 17.389 -99.200 -91.000 HIS 76 0.900 47.417 55.018 17.729 -99.200 -91.000 TYR 88 0.840 34.875 66.481 22.333 -99.200 -91.000 TRP 96 1.040 27.184 72.128 33.728 -99.200 -91.000 TRP6 96 1.020 26.932 69.835 33.167 -99.200 -91.000 HIS 99 0.900 27.227 73.275 42.193 -99.200 -91.000 PHE 132 1.000 30.821 68.167 31.738 -99.200 -91.000 TYR 138 0.840 22.128 79.468 24.601 -99.200 -91.000 PHE 140 1.000 14.230 75.487 25.267 -99.200 -91.000 HIS 154 0.900 28.280 56.274 22.459 -99.200 -91.000 HIS 159 0.900 31.454 61.158 32.739 -99.200 -91.000 TYR 162 0.840 25.868 59.988 37.418 -99.200 -91.000 HIS 165 0.900 22.045 70.016 34.048 -99.200 -91.000 PHE 169 1.000 16.745 67.692 17.783 -99.200 -91.000 TYR 173 0.840 24.124 57.344 25.679 -99.200 -91.000 PHE 178 1.000 17.411 70.327 25.512 -99.200 -91.000 PHE 193 1.000 25.017 72.905 19.634 -99.200 -91.000 HIS 195 0.900 32.286 71.674 16.138 -99.200 -91.000 PHE 201 1.000 48.266 68.057 16.899 -99.200 -91.000 HIS 203 0.900 54.052 68.279 12.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpiB1 ALA 89 HA -0.01 -0.07 0.06 -0.75 4.34 3.57 1xpiB1 ALA 89 HB3 -0.01 -0.03 0.00 -0.04 1.41 1.34 1xpiB1 ALA 90 H -0.00 0.10 0.09 -0.55 8.40 8.05 1xpiB1 ALA 90 HA -0.00 0.02 0.19 -0.75 4.34 3.79 1xpiB1 ALA 90 HB3 -0.00 0.01 0.04 -0.04 1.41 1.43 1xpiB1 LEU 91 H -0.00 0.19 0.13 -0.55 8.37 8.13 1xpiB1 LEU 91 HA -0.00 0.15 0.63 -0.75 4.35 4.37 1xpiB1 LEU 91 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.73 1xpiB1 LEU 91 HB3 -0.00 0.07 0.03 -0.04 1.64 1.70 1xpiB1 LEU 91 HG -0.00 0.03 0.06 -0.04 1.64 1.68 1xpiB1 LEU 91 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 1xpiB1 LEU 91 HD23 -0.01 0.02 0.02 -0.04 0.89 0.89 1xpiB1 ALA 92 H -0.00 0.08 -0.03 -0.55 8.40 7.89 1xpiB1 ALA 92 HA -0.00 0.09 0.46 -0.75 4.34 4.13 1xpiB1 ALA 92 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1xpiB1 ASP 93 H 0.00 0.23 -0.85 -0.55 8.40 7.24 1xpiB1 ASP 93 HA 0.01 0.19 0.50 -0.75 4.63 4.58 1xpiB1 ASP 93 HB2 0.01 0.17 0.04 -0.04 2.71 2.89 1xpiB1 ASP 93 HB3 0.01 0.00 0.04 -0.04 2.70 2.72 1xpiB1 VAL 94 H 0.01 0.43 -0.08 -0.55 8.24 8.04 1xpiB1 VAL 94 HA 0.01 0.08 0.63 -0.75 4.13 4.10 1xpiB1 VAL 94 HB 0.00 0.00 0.16 -0.04 2.12 2.25 1xpiB1 VAL 94 HG13 0.00 0.08 0.13 -0.04 0.97 1.14 1xpiB1 VAL 94 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 1xpiB1 ILE 95 H 0.01 0.25 -0.39 -0.55 8.25 7.58 1xpiB1 ILE 95 HA 0.02 0.11 0.71 -0.75 4.18 4.27 1xpiB1 ILE 95 HB 0.00 0.10 0.10 -0.04 1.89 2.05 1xpiB1 ILE 95 HG12 0.00 -0.00 -0.09 -0.04 1.49 1.35 1xpiB1 ILE 95 HG13 0.00 -0.06 -0.11 -0.04 1.21 1.00 1xpiB1 ILE 95 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 1xpiB1 ILE 95 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 1xpiB1 LEU 96 H 0.06 0.62 0.34 -0.55 8.37 8.84 1xpiB1 LEU 96 HA 0.07 0.14 0.64 -0.75 4.35 4.45 1xpiB1 LEU 96 HB2 0.10 -0.05 -0.09 -0.04 1.64 1.56 1xpiB1 LEU 96 HB3 0.09 -0.02 0.03 -0.04 1.64 1.70 1xpiB1 LEU 96 HG 0.05 -0.00 -0.30 -0.04 1.64 1.34 1xpiB1 LEU 96 HD13 0.04 -0.00 -0.31 -0.04 0.93 0.61 1xpiB1 LEU 96 HD23 0.05 0.04 -0.00 -0.04 0.89 0.93 1xpiB1 TYR 97 H 0.10 0.31 0.05 -0.55 8.29 8.20 1xpiB1 TYR 97 HA 0.05 0.11 0.64 -0.75 4.56 4.61 1xpiB1 TYR 97 HB2 0.07 0.20 -0.24 -0.04 3.06 3.04 1xpiB1 TYR 97 HB3 0.09 -0.11 -0.14 -0.04 2.98 2.78 1xpiB1 TYR 97 HD2 0.09 0.00 -0.20 -0.04 7.15 6.99 1xpiB1 TYR 97 HE2 0.12 -0.07 -0.11 -0.04 6.85 6.75 1xpiB1 GLU 98 H -0.73 0.31 0.17 -0.55 8.60 7.81 1xpiB1 GLU 98 HA -0.10 0.22 0.78 -0.75 4.29 4.43 1xpiB1 GLU 98 HB2 -0.08 -0.03 -0.10 -0.04 2.09 1.84 1xpiB1 GLU 98 HB3 -0.14 -0.02 0.07 -0.04 1.99 1.86 1xpiB1 GLU 98 HG2 -0.05 0.17 0.05 -0.04 2.34 2.47 1xpiB1 GLU 98 HG3 -0.02 -0.01 0.19 -0.04 2.34 2.46 1xpiB1 ASP 99 H 0.03 0.50 0.24 -0.55 8.40 8.62 1xpiB1 ASP 99 HA -0.04 0.20 0.38 -0.75 4.63 4.42 1xpiB1 ASP 99 HB2 0.16 -0.09 0.27 -0.04 2.71 3.02 1xpiB1 ASP 99 HB3 0.09 0.16 0.15 -0.04 2.70 3.06 1xpiB1 ASP 100 H 0.14 0.14 0.17 -0.55 8.40 8.30 1xpiB1 ASP 100 HA -0.00 0.21 0.47 -0.75 4.63 4.55 1xpiB1 ASP 100 HB2 0.04 -0.05 0.08 -0.04 2.71 2.74 1xpiB1 ASP 100 HB3 -0.11 0.04 0.05 -0.04 2.70 2.63 1xpiB1 HIS 101 H 0.28 -0.04 -0.13 -0.55 8.41 7.99 1xpiB1 HIS 101 HA 0.01 0.16 0.83 -0.75 4.63 4.88 1xpiB1 HIS 101 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.29 1xpiB1 HIS 101 HB3 -0.06 -0.02 0.03 -0.04 3.20 3.10 1xpiB1 HIS 101 HD2 0.17 -0.06 0.00 -0.04 6.97 7.04 1xpiB1 HIS 101 HE1 0.04 0.09 -0.03 -0.04 7.75 7.80 1xpiB1 ILE 102 H 0.19 0.01 -0.02 -0.55 8.25 7.88 1xpiB1 ILE 102 HA 0.06 0.27 1.07 -0.75 4.18 4.83 1xpiB1 ILE 102 HB 0.06 0.09 -0.03 -0.04 1.89 1.97 1xpiB1 ILE 102 HG12 0.25 -0.17 -0.05 -0.04 1.49 1.48 1xpiB1 ILE 102 HG13 0.43 0.01 -0.34 -0.04 1.21 1.28 1xpiB1 ILE 102 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 1xpiB1 ILE 102 HD13 0.21 0.02 -0.17 -0.04 0.88 0.90 1xpiB1 LEU 103 H 0.06 0.68 0.28 -0.55 8.37 8.84 1xpiB1 LEU 103 HA 0.07 0.21 0.91 -0.75 4.35 4.78 1xpiB1 LEU 103 HB2 0.03 0.05 -0.07 -0.04 1.64 1.60 1xpiB1 LEU 103 HB3 0.03 -0.05 0.08 -0.04 1.64 1.66 1xpiB1 LEU 103 HG 0.03 -0.01 -0.28 -0.04 1.64 1.33 1xpiB1 LEU 103 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 1xpiB1 LEU 103 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1xpiB1 VAL 104 H 0.14 0.82 0.33 -0.55 8.24 8.99 1xpiB1 VAL 104 HA 0.06 0.32 1.07 -0.75 4.13 4.82 1xpiB1 VAL 104 HB 0.19 -0.04 0.08 -0.04 2.12 2.31 1xpiB1 VAL 104 HG13 0.07 0.01 -0.19 -0.04 0.97 0.83 1xpiB1 VAL 104 HG23 0.15 -0.02 -0.19 -0.04 0.95 0.85 1xpiB1 LEU 105 H 0.03 0.68 0.33 -0.55 8.37 8.86 1xpiB1 LEU 105 HA 0.03 0.30 1.06 -0.75 4.35 4.99 1xpiB1 LEU 105 HB2 0.00 -0.06 -0.00 -0.04 1.64 1.54 1xpiB1 LEU 105 HB3 0.01 0.08 -0.08 -0.04 1.64 1.61 1xpiB1 LEU 105 HG 0.01 -0.03 -0.19 -0.04 1.64 1.39 1xpiB1 LEU 105 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 1xpiB1 LEU 105 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 1xpiB1 ASN 106 H 0.02 0.75 0.27 -0.55 8.53 9.03 1xpiB1 ASN 106 HA 0.01 0.05 0.60 -0.75 4.76 4.66 1xpiB1 ASN 106 HB2 0.04 0.04 0.04 -0.04 2.88 2.96 1xpiB1 ASN 106 HB3 0.03 0.01 0.19 -0.04 2.79 2.98 1xpiB1 ASN 106 HD21 0.09 0.40 -0.04 -0.04 7.03 7.44 1xpiB1 ASN 106 HD22 0.05 0.02 -0.00 -0.04 7.74 7.76 1xpiB1 LYS 107 H -0.02 0.83 0.09 -0.55 8.42 8.77 1xpiB1 LYS 107 HA -0.01 0.05 0.41 -0.75 4.32 4.03 1xpiB1 LYS 107 HB2 -0.04 -0.05 0.02 -0.04 1.87 1.76 1xpiB1 LYS 107 HB3 -0.03 -0.08 0.02 -0.04 1.79 1.65 1xpiB1 LYS 107 HG2 -0.01 0.30 -0.16 -0.04 1.46 1.54 1xpiB1 LYS 107 HG3 -0.03 -0.13 -0.00 -0.04 1.46 1.27 1xpiB1 LYS 107 HD2 -0.05 -0.21 -0.05 -0.04 1.69 1.34 1xpiB1 LYS 107 HD3 -0.02 0.00 -0.15 -0.04 1.68 1.46 1xpiB1 LYS 107 HE2 -0.03 0.04 0.03 -0.04 2.99 2.99 1xpiB1 LYS 107 HE3 -0.02 -0.08 -0.16 -0.04 2.99 2.68 1xpiB1 PRO 108 HA 0.01 0.01 0.56 -0.51 4.44 4.51 1xpiB1 PRO 108 HB2 -0.01 0.10 -0.03 -0.04 2.28 2.31 1xpiB1 PRO 108 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1xpiB1 PRO 108 HG2 -0.00 -0.03 0.05 -0.04 2.03 2.01 1xpiB1 PRO 108 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 1xpiB1 PRO 108 HD2 -0.01 0.03 0.22 -0.04 3.68 3.89 1xpiB1 PRO 108 HD3 -0.00 0.20 0.26 -0.04 3.65 4.06 1xpiB1 SER 109 H -0.00 0.02 0.14 -0.55 8.46 8.06 1xpiB1 SER 109 HA 0.00 0.26 0.53 -0.75 4.49 4.53 1xpiB1 SER 109 HB2 -0.01 0.00 0.03 -0.04 3.95 3.94 1xpiB1 SER 109 HB3 -0.03 -0.12 0.11 -0.04 3.93 3.85 1xpiB1 GLY 110 H 0.00 0.57 0.26 -0.55 8.43 8.71 1xpiB1 GLY 110 HA2 0.00 -0.12 0.24 -0.51 4.01 3.62 1xpiB1 GLY 110 HA3 -0.01 0.14 0.62 -0.51 4.01 4.25 1xpiB1 THR 111 H -0.00 0.47 -0.15 -0.55 8.28 8.05 1xpiB1 THR 111 HA 0.00 0.09 0.94 -0.75 4.39 4.67 1xpiB1 THR 111 HB -0.00 0.07 0.11 -0.04 4.32 4.46 1xpiB1 THR 111 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 1xpiB1 ALA 112 H -0.01 0.13 0.09 -0.55 8.40 8.06 1xpiB1 ALA 112 HA -0.05 0.07 0.61 -0.75 4.34 4.21 1xpiB1 ALA 112 HB3 -0.07 0.00 0.10 -0.04 1.41 1.40 1xpiB1 VAL 113 H -0.13 0.20 0.18 -0.55 8.24 7.93 1xpiB1 VAL 113 HA -0.05 0.10 0.65 -0.75 4.13 4.07 1xpiB1 VAL 113 HB -0.06 -0.00 0.08 -0.04 2.12 2.10 1xpiB1 VAL 113 HG13 -0.09 0.01 0.14 -0.04 0.97 0.99 1xpiB1 VAL 113 HG23 -0.25 -0.00 0.06 -0.04 0.95 0.72 1xpiB1 HIS 114 H -0.34 0.25 -0.08 -0.55 8.41 7.69 1xpiB1 HIS 114 HA 0.03 -0.08 0.48 -0.75 4.63 4.31 1xpiB1 HIS 114 HB2 0.02 -0.00 0.15 -0.04 3.26 3.39 1xpiB1 HIS 114 HB3 0.00 0.04 -0.00 -0.04 3.20 3.20 1xpiB1 HIS 114 HD2 -0.01 0.00 -0.10 -0.04 6.97 6.81 1xpiB1 HIS 114 HE1 -0.01 0.01 -0.08 -0.04 7.75 7.63 1xpiB1 GLY 115 H 0.21 0.10 0.12 -0.55 8.43 8.31 1xpiB1 GLY 115 HA2 0.03 -0.07 -0.01 -0.51 4.01 3.45 1xpiB1 GLY 115 HA3 0.03 0.26 0.36 -0.51 4.01 4.15 1xpiB1 GLY 116 H -0.03 0.01 -0.03 -0.55 8.43 7.83 1xpiB1 GLY 116 HA2 0.05 0.10 0.35 -0.51 4.01 4.00 1xpiB1 GLY 116 HA3 -0.00 -0.09 0.31 -0.51 4.01 3.71 1xpiB1 SER 117 H -0.00 0.04 0.15 -0.55 8.46 8.10 1xpiB1 SER 117 HA -0.01 0.20 0.74 -0.75 4.49 4.67 1xpiB1 SER 117 HB2 -0.00 0.08 0.20 -0.04 3.95 4.19 1xpiB1 SER 117 HB3 -0.01 0.03 0.07 -0.04 3.93 3.97 1xpiB1 GLY 118 H -0.03 -0.08 0.01 -0.55 8.43 7.78 1xpiB1 GLY 118 HA2 -0.04 0.16 0.57 -0.51 4.01 4.19 1xpiB1 GLY 118 HA3 -0.04 -0.04 0.33 -0.51 4.01 3.75 1xpiB1 LEU 119 H -0.06 0.13 0.06 -0.55 8.37 7.95 1xpiB1 LEU 119 HA -0.17 0.20 0.63 -0.75 4.35 4.27 1xpiB1 LEU 119 HB2 -0.06 -0.03 0.23 -0.04 1.64 1.73 1xpiB1 LEU 119 HB3 -0.10 0.03 0.08 -0.04 1.64 1.61 1xpiB1 LEU 119 HG -0.05 -0.05 0.01 -0.04 1.64 1.52 1xpiB1 LEU 119 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 1xpiB1 LEU 119 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 1xpiB1 SER 120 H -0.29 0.48 0.01 -0.55 8.46 8.12 1xpiB1 SER 120 HA -0.20 0.17 0.78 -0.75 4.49 4.49 1xpiB1 SER 120 HB2 -0.05 0.11 0.05 -0.04 3.95 4.02 1xpiB1 SER 120 HB3 -0.08 0.03 -0.34 -0.04 3.93 3.50 1xpiB1 PHE 121 H 0.02 0.24 0.17 -0.55 8.34 8.21 1xpiB1 PHE 121 HA 0.02 0.09 0.80 -0.75 4.62 4.78 1xpiB1 PHE 121 HB2 0.00 0.04 0.01 -0.04 3.15 3.17 1xpiB1 PHE 121 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1xpiB1 PHE 121 HD2 0.00 -0.04 -0.00 -0.04 7.28 7.20 1xpiB1 PHE 121 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.31 1xpiB1 PHE 121 HZ -0.00 0.02 -0.06 -0.04 7.32 7.24 1xpiB1 GLY 122 H 0.20 -0.01 -0.05 -0.55 8.43 8.02 1xpiB1 GLY 122 HA2 0.06 0.25 0.65 -0.51 4.01 4.46 1xpiB1 GLY 122 HA3 0.05 0.05 -0.13 -0.51 4.01 3.47 1xpiB1 VAL 123 H 0.01 0.68 0.14 -0.55 8.24 8.53 1xpiB1 VAL 123 HA 0.01 0.04 0.32 -0.75 4.13 3.75 1xpiB1 VAL 123 HB -0.01 0.02 0.23 -0.04 2.12 2.32 1xpiB1 VAL 123 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 1xpiB1 VAL 123 HG23 -0.01 0.04 0.01 -0.04 0.95 0.95 1xpiB1 ILE 124 H 0.04 0.58 0.02 -0.55 8.25 8.34 1xpiB1 ILE 124 HA -0.00 0.07 0.27 -0.75 4.18 3.77 1xpiB1 ILE 124 HB 0.03 0.07 0.15 -0.04 1.89 2.10 1xpiB1 ILE 124 HG12 -0.03 -0.06 0.02 -0.04 1.49 1.39 1xpiB1 ILE 124 HG13 -0.03 0.05 -0.04 -0.04 1.21 1.15 1xpiB1 ILE 124 HG23 0.07 -0.01 0.09 -0.04 0.93 1.04 1xpiB1 ILE 124 HD13 -0.03 -0.00 -0.19 -0.04 0.88 0.62 1xpiB1 GLU 125 H 0.06 0.03 -0.16 -0.55 8.60 7.98 1xpiB1 GLU 125 HA -0.04 0.11 0.43 -0.75 4.29 4.03 1xpiB1 GLU 125 HB2 0.09 -0.03 0.11 -0.04 2.09 2.23 1xpiB1 GLU 125 HB3 -0.20 0.08 0.05 -0.04 1.99 1.87 1xpiB1 GLU 125 HG2 0.30 0.10 0.08 -0.04 2.34 2.77 1xpiB1 GLU 125 HG3 0.07 0.06 0.04 -0.04 2.34 2.47 1xpiB1 GLY 126 H -0.00 0.42 -0.22 -0.55 8.43 8.08 1xpiB1 GLY 126 HA2 -0.06 0.03 0.37 -0.51 4.01 3.83 1xpiB1 GLY 126 HA3 -0.02 0.07 0.23 -0.51 4.01 3.78 1xpiB1 LEU 127 H -0.02 0.59 -0.07 -0.55 8.37 8.33 1xpiB1 LEU 127 HA -0.02 0.02 0.43 -0.75 4.35 4.03 1xpiB1 LEU 127 HB2 -0.02 0.10 0.14 -0.04 1.64 1.82 1xpiB1 LEU 127 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 1xpiB1 LEU 127 HG -0.01 0.07 0.01 -0.04 1.64 1.67 1xpiB1 LEU 127 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1xpiB1 LEU 127 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1xpiB1 ARG 128 H -0.04 0.57 -0.08 -0.55 8.46 8.36 1xpiB1 ARG 128 HA -0.04 0.07 0.34 -0.75 4.34 3.96 1xpiB1 ARG 128 HB2 -0.06 0.03 0.14 -0.04 1.90 1.96 1xpiB1 ARG 128 HB3 -0.06 -0.01 -0.01 -0.04 1.80 1.69 1xpiB1 ARG 128 HG2 -0.05 -0.00 -0.01 -0.04 1.67 1.56 1xpiB1 ARG 128 HG3 -0.05 0.05 0.05 -0.04 1.67 1.69 1xpiB1 ARG 128 HD2 -0.05 -0.08 -0.04 -0.04 3.22 3.01 1xpiB1 ARG 128 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.12 1xpiB1 ALA 129 H -0.07 0.51 -0.29 -0.55 8.40 7.99 1xpiB1 ALA 129 HA -0.07 0.01 0.36 -0.75 4.34 3.88 1xpiB1 ALA 129 HB3 -0.10 -0.00 0.09 -0.04 1.41 1.35 1xpiB1 LEU 130 H -0.04 0.41 -0.29 -0.55 8.37 7.90 1xpiB1 LEU 130 HA -0.03 0.05 0.46 -0.75 4.35 4.08 1xpiB1 LEU 130 HB2 -0.02 0.09 0.11 -0.04 1.64 1.77 1xpiB1 LEU 130 HB3 -0.02 -0.09 0.07 -0.04 1.64 1.56 1xpiB1 LEU 130 HG -0.03 0.15 0.02 -0.04 1.64 1.73 1xpiB1 LEU 130 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 1xpiB1 LEU 130 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1xpiB1 ARG 131 H -0.03 0.35 -0.57 -0.55 8.46 7.66 1xpiB1 ARG 131 HA -0.02 0.07 0.68 -0.75 4.34 4.33 1xpiB1 ARG 131 HB2 -0.02 0.01 -0.15 -0.04 1.90 1.70 1xpiB1 ARG 131 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 1xpiB1 ARG 131 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 1xpiB1 ARG 131 HG3 -0.01 -0.15 0.02 -0.04 1.67 1.49 1xpiB1 ARG 131 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.16 1xpiB1 ARG 131 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1xpiB1 PRO 132 HA -0.03 0.20 0.65 -0.51 4.44 4.75 1xpiB1 PRO 132 HB2 -0.02 -0.06 0.17 -0.04 2.28 2.32 1xpiB1 PRO 132 HB3 -0.04 0.08 0.12 -0.04 2.02 2.15 1xpiB1 PRO 132 HG2 -0.02 -0.05 -0.06 -0.04 2.03 1.86 1xpiB1 PRO 132 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1xpiB1 PRO 132 HD2 -0.02 0.03 -0.04 -0.04 3.68 3.61 1xpiB1 PRO 132 HD3 -0.03 0.34 -0.33 -0.04 3.65 3.59 1xpiB1 GLU 133 H -0.01 0.04 -0.69 -0.55 8.60 7.39 1xpiB1 GLU 133 HA -0.01 0.21 0.71 -0.75 4.29 4.46 1xpiB1 GLU 133 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 1xpiB1 GLU 133 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 1xpiB1 GLU 133 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 1xpiB1 GLU 133 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1xpiB1 ALA 134 H -0.01 0.40 -0.05 -0.55 8.40 8.19 1xpiB1 ALA 134 HA 0.01 0.03 0.69 -0.75 4.34 4.32 1xpiB1 ALA 134 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1xpiB1 ARG 135 H 0.04 0.13 0.14 -0.55 8.46 8.21 1xpiB1 ARG 135 HA 0.03 0.16 0.50 -0.75 4.34 4.28 1xpiB1 ARG 135 HB2 0.04 0.02 0.14 -0.04 1.90 2.05 1xpiB1 ARG 135 HB3 0.09 -0.02 0.05 -0.04 1.80 1.87 1xpiB1 ARG 135 HG2 0.04 -0.05 0.03 -0.04 1.67 1.64 1xpiB1 ARG 135 HG3 0.05 -0.00 0.07 -0.04 1.67 1.74 1xpiB1 ARG 135 HD2 0.02 0.07 -0.04 -0.04 3.22 3.23 1xpiB1 ARG 135 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 1xpiB1 PHE 136 H 0.13 0.18 -0.02 -0.55 8.34 8.08 1xpiB1 PHE 136 HA -0.01 0.14 0.71 -0.75 4.62 4.71 1xpiB1 PHE 136 HB2 -0.02 -0.02 -0.25 -0.04 3.15 2.82 1xpiB1 PHE 136 HB3 -0.03 0.21 -0.05 -0.04 3.06 3.15 1xpiB1 PHE 136 HD2 -0.02 0.07 -0.41 -0.04 7.28 6.88 1xpiB1 PHE 136 HE2 -0.02 0.02 -0.22 -0.04 7.38 7.12 1xpiB1 PHE 136 HZ -0.02 0.03 -0.13 -0.04 7.32 7.16 1xpiB1 LEU 137 H -0.40 0.28 -0.00 -0.55 8.37 7.70 1xpiB1 LEU 137 HA -0.00 0.24 0.61 -0.75 4.35 4.44 1xpiB1 LEU 137 HB2 -0.08 -0.00 -0.02 -0.04 1.64 1.50 1xpiB1 LEU 137 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.41 1xpiB1 LEU 137 HG -0.01 -0.00 -0.20 -0.04 1.64 1.40 1xpiB1 LEU 137 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.70 1xpiB1 LEU 137 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 1xpiB1 GLU 138 H -0.05 0.64 0.19 -0.55 8.60 8.83 1xpiB1 GLU 138 HA -0.14 0.14 0.94 -0.75 4.29 4.47 1xpiB1 GLU 138 HB2 -0.06 -0.05 -0.04 -0.04 2.09 1.90 1xpiB1 GLU 138 HB3 -0.10 0.09 0.02 -0.04 1.99 1.96 1xpiB1 GLU 138 HG2 -1.22 -0.17 -0.59 -0.04 2.34 0.32 1xpiB1 GLU 138 HG3 -0.84 -0.02 -0.14 -0.04 2.34 1.29 1xpiB1 LEU 139 H -0.02 0.12 0.14 -0.55 8.37 8.07 1xpiB1 LEU 139 HA 0.01 0.10 0.75 -0.75 4.35 4.46 1xpiB1 LEU 139 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 1xpiB1 LEU 139 HB3 0.02 0.19 -0.02 -0.04 1.64 1.78 1xpiB1 LEU 139 HG 0.02 -0.06 0.09 -0.04 1.64 1.64 1xpiB1 LEU 139 HD13 0.12 0.02 -0.08 -0.04 0.93 0.95 1xpiB1 LEU 139 HD23 -0.02 0.03 0.04 -0.04 0.89 0.90 1xpiB1 VAL 140 H 0.08 0.60 0.38 -0.55 8.24 8.76 1xpiB1 VAL 140 HA 0.05 0.09 0.53 -0.75 4.13 4.04 1xpiB1 VAL 140 HB 0.15 0.05 0.06 -0.04 2.12 2.34 1xpiB1 VAL 140 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.73 1xpiB1 VAL 140 HG23 -0.06 -0.03 -0.18 -0.04 0.95 0.64 1xpiB1 HIS 141 H 0.14 0.24 0.15 -0.55 8.41 8.39 1xpiB1 HIS 141 HA 0.06 0.14 0.57 -0.75 4.63 4.65 1xpiB1 HIS 141 HB2 0.03 0.02 0.09 -0.04 3.26 3.37 1xpiB1 HIS 141 HB3 0.04 0.10 -0.18 -0.04 3.20 3.10 1xpiB1 HIS 141 HD2 -0.03 -0.07 0.10 -0.04 6.97 6.92 1xpiB1 HIS 141 HE1 -0.04 0.22 -0.04 -0.04 7.75 7.84 1xpiB1 ARG 142 H 0.05 0.21 0.14 -0.55 8.46 8.30 1xpiB1 ARG 142 HA -0.14 0.16 0.92 -0.75 4.34 4.52 1xpiB1 ARG 142 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 1xpiB1 ARG 142 HB3 -0.05 0.02 -0.01 -0.04 1.80 1.73 1xpiB1 ARG 142 HG2 0.03 0.06 -0.21 -0.04 1.67 1.51 1xpiB1 ARG 142 HG3 0.05 0.00 -0.23 -0.04 1.67 1.45 1xpiB1 ARG 142 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1xpiB1 ARG 142 HD3 0.26 0.04 -0.09 -0.04 3.22 3.39 1xpiB1 LEU 143 H -0.11 0.22 0.17 -0.55 8.37 8.10 1xpiB1 LEU 143 HA 0.05 0.08 0.43 -0.75 4.35 4.16 1xpiB1 LEU 143 HB2 -0.04 0.05 -0.00 -0.04 1.64 1.61 1xpiB1 LEU 143 HB3 0.04 0.01 -0.07 -0.04 1.64 1.58 1xpiB1 LEU 143 HG -0.13 -0.09 -0.21 -0.04 1.64 1.17 1xpiB1 LEU 143 HD13 -0.06 0.08 -0.41 -0.04 0.93 0.51 1xpiB1 LEU 143 HD23 0.12 0.03 -0.00 -0.04 0.89 0.99 1xpiB1 ASP 144 H 0.08 0.07 0.04 -0.55 8.40 8.04 1xpiB1 ASP 144 HA 0.06 0.05 0.47 -0.75 4.63 4.46 1xpiB1 ASP 144 HB2 0.09 0.00 0.01 -0.04 2.71 2.78 1xpiB1 ASP 144 HB3 0.08 -0.12 -0.04 -0.04 2.70 2.58 1xpiB1 ARG 145 H 0.03 0.09 0.16 -0.55 8.46 8.20 1xpiB1 ARG 145 HA -0.01 0.16 0.14 -0.75 4.34 3.87 1xpiB1 ARG 145 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 1xpiB1 ARG 145 HB3 0.01 -0.06 0.11 -0.04 1.80 1.82 1xpiB1 ARG 145 HG2 0.00 -0.05 -0.39 -0.04 1.67 1.19 1xpiB1 ARG 145 HG3 -0.01 -0.05 -0.29 -0.04 1.67 1.28 1xpiB1 ARG 145 HD2 0.00 0.15 -0.03 -0.04 3.22 3.29 1xpiB1 ARG 145 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1xpiB1 ASP 146 H 0.03 -0.06 -0.24 -0.55 8.40 7.58 1xpiB1 ASP 146 HA 0.02 0.03 0.56 -0.75 4.63 4.48 1xpiB1 ASP 146 HB2 0.04 -0.06 0.05 -0.04 2.71 2.69 1xpiB1 ASP 146 HB3 0.04 -0.01 0.15 -0.04 2.70 2.84 1xpiB1 THR 147 H 0.05 0.04 -0.31 -0.55 8.28 7.51 1xpiB1 THR 147 HA 0.09 0.22 0.72 -0.75 4.39 4.66 1xpiB1 THR 147 HB 0.08 0.03 -0.00 -0.04 4.32 4.39 1xpiB1 THR 147 HG23 0.18 0.06 -0.11 -0.04 1.22 1.30 1xpiB1 SER 148 H 0.08 0.33 0.36 -0.55 8.46 8.68 1xpiB1 SER 148 HA 0.01 0.35 0.68 -0.75 4.49 4.77 1xpiB1 SER 148 HB2 0.13 0.09 0.13 -0.04 3.95 4.26 1xpiB1 SER 148 HB3 0.05 -0.12 -0.01 -0.04 3.93 3.80 1xpiB1 GLY 149 H -0.02 0.44 0.20 -0.55 8.43 8.50 1xpiB1 GLY 149 HA2 -0.15 0.06 0.27 -0.51 4.01 3.69 1xpiB1 GLY 149 HA3 -0.54 0.23 0.85 -0.51 4.01 4.03 1xpiB1 VAL 150 H -0.22 0.49 0.18 -0.55 8.24 8.15 1xpiB1 VAL 150 HA -0.02 0.18 0.28 -0.75 4.13 3.82 1xpiB1 VAL 150 HB -0.08 -0.04 -0.05 -0.04 2.12 1.91 1xpiB1 VAL 150 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.71 1xpiB1 VAL 150 HG23 -0.05 0.08 -0.22 -0.04 0.95 0.72 1xpiB1 LEU 151 H 0.01 0.54 0.31 -0.55 8.37 8.69 1xpiB1 LEU 151 HA 0.04 0.11 0.79 -0.75 4.35 4.54 1xpiB1 LEU 151 HB2 -0.07 0.10 -0.07 -0.04 1.64 1.56 1xpiB1 LEU 151 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.62 1xpiB1 LEU 151 HG -0.08 0.02 -0.30 -0.04 1.64 1.25 1xpiB1 LEU 151 HD13 -0.39 -0.00 -0.01 -0.04 0.93 0.48 1xpiB1 LEU 151 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1xpiB1 LEU 152 H 0.51 0.16 0.09 -0.55 8.37 8.59 1xpiB1 LEU 152 HA 0.01 0.19 0.77 -0.75 4.35 4.57 1xpiB1 LEU 152 HB2 -0.08 0.02 -0.03 -0.04 1.64 1.52 1xpiB1 LEU 152 HB3 0.03 -0.06 0.09 -0.04 1.64 1.66 1xpiB1 LEU 152 HG -0.20 -0.01 -0.17 -0.04 1.64 1.22 1xpiB1 LEU 152 HD13 -0.36 0.01 -0.14 -0.04 0.93 0.40 1xpiB1 LEU 152 HD23 -0.66 0.01 -0.13 -0.04 0.89 0.07 1xpiB1 VAL 153 H 0.02 0.81 0.46 -0.55 8.24 8.97 1xpiB1 VAL 153 HA 0.02 0.13 0.87 -0.75 4.13 4.39 1xpiB1 VAL 153 HB 0.02 0.02 0.14 -0.04 2.12 2.26 1xpiB1 VAL 153 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.70 1xpiB1 VAL 153 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.72 1xpiB1 ALA 154 H 0.04 0.61 0.24 -0.55 8.40 8.74 1xpiB1 ALA 154 HA 0.04 0.14 0.91 -0.75 4.34 4.68 1xpiB1 ALA 154 HB3 0.08 -0.01 -0.00 -0.04 1.41 1.44 1xpiB1 LYS 155 H 0.06 0.75 0.36 -0.55 8.42 9.03 1xpiB1 LYS 155 HA 0.21 0.27 0.71 -0.75 4.32 4.76 1xpiB1 LYS 155 HB2 0.02 0.06 -0.29 -0.04 1.87 1.61 1xpiB1 LYS 155 HB3 0.04 -0.00 0.11 -0.04 1.79 1.90 1xpiB1 LYS 155 HG2 0.05 0.03 -0.16 -0.04 1.46 1.34 1xpiB1 LYS 155 HG3 0.06 -0.11 -0.47 -0.04 1.46 0.90 1xpiB1 LYS 155 HD2 0.02 -0.04 -0.21 -0.04 1.69 1.42 1xpiB1 LYS 155 HD3 0.04 0.04 -0.32 -0.04 1.68 1.40 1xpiB1 LYS 155 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1xpiB1 LYS 155 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 1xpiB1 LYS 156 H -0.04 0.10 0.18 -0.55 8.42 8.11 1xpiB1 LYS 156 HA -0.43 0.24 0.70 -0.75 4.32 4.09 1xpiB1 LYS 156 HB2 -0.15 -0.22 0.10 -0.04 1.87 1.55 1xpiB1 LYS 156 HB3 -0.23 -0.07 0.09 -0.04 1.79 1.55 1xpiB1 LYS 156 HG2 -0.18 0.08 0.06 -0.04 1.46 1.38 1xpiB1 LYS 156 HG3 -0.18 0.18 -0.27 -0.04 1.46 1.14 1xpiB1 LYS 156 HD2 -0.51 -0.11 0.00 -0.04 1.69 1.03 1xpiB1 LYS 156 HD3 -0.21 -0.05 0.00 -0.04 1.68 1.38 1xpiB1 LYS 156 HE2 -0.39 0.22 -0.10 -0.04 2.99 2.68 1xpiB1 LYS 156 HE3 -0.83 -0.07 -0.10 -0.04 2.99 1.94 1xpiB1 ARG 157 H -0.88 0.26 0.10 -0.55 8.46 7.38 1xpiB1 ARG 157 HA -0.57 0.10 0.42 -0.75 4.34 3.53 1xpiB1 ARG 157 HB2 -0.49 0.06 0.12 -0.04 1.90 1.55 1xpiB1 ARG 157 HB3 -0.23 0.02 0.06 -0.04 1.80 1.61 1xpiB1 ARG 157 HG2 -0.06 0.00 -0.02 -0.04 1.67 1.55 1xpiB1 ARG 157 HG3 -0.00 0.01 0.06 -0.04 1.67 1.69 1xpiB1 ARG 157 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 1xpiB1 ARG 157 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 1xpiB1 SER 158 H -0.19 0.11 -0.20 -0.55 8.46 7.62 1xpiB1 SER 158 HA -0.06 0.11 0.34 -0.75 4.49 4.13 1xpiB1 SER 158 HB2 0.01 0.10 -0.05 -0.04 3.95 3.96 1xpiB1 SER 158 HB3 -0.03 0.05 0.06 -0.04 3.93 3.97 1xpiB1 ALA 159 H -0.08 0.11 -0.23 -0.55 8.40 7.66 1xpiB1 ALA 159 HA 0.00 0.06 0.41 -0.75 4.34 4.07 1xpiB1 ALA 159 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 1xpiB1 LEU 160 H -0.07 0.42 -0.09 -0.55 8.37 8.09 1xpiB1 LEU 160 HA -0.17 0.01 0.38 -0.75 4.35 3.82 1xpiB1 LEU 160 HB2 0.15 -0.03 0.03 -0.04 1.64 1.75 1xpiB1 LEU 160 HB3 0.00 0.12 0.13 -0.04 1.64 1.85 1xpiB1 LEU 160 HG -0.34 0.01 -0.15 -0.04 1.64 1.12 1xpiB1 LEU 160 HD13 -0.25 0.01 -0.07 -0.04 0.93 0.58 1xpiB1 LEU 160 HD23 0.22 -0.00 -0.06 -0.04 0.89 1.00 1xpiB1 ARG 161 H -0.06 0.56 -0.12 -0.55 8.46 8.28 1xpiB1 ARG 161 HA 0.04 0.02 0.28 -0.75 4.34 3.92 1xpiB1 ARG 161 HB2 -0.00 0.06 0.09 -0.04 1.90 2.01 1xpiB1 ARG 161 HB3 0.03 -0.02 0.03 -0.04 1.80 1.80 1xpiB1 ARG 161 HG2 0.04 -0.03 0.02 -0.04 1.67 1.65 1xpiB1 ARG 161 HG3 -0.02 0.27 0.05 -0.04 1.67 1.93 1xpiB1 ARG 161 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1xpiB1 ARG 161 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1xpiB1 SER 162 H -0.02 0.47 -0.18 -0.55 8.46 8.18 1xpiB1 SER 162 HA 0.01 0.02 0.36 -0.75 4.49 4.13 1xpiB1 SER 162 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 1xpiB1 SER 162 HB3 -0.01 0.04 0.24 -0.04 3.93 4.16 1xpiB1 LEU 163 H -0.06 0.57 -0.09 -0.55 8.37 8.24 1xpiB1 LEU 163 HA -0.02 0.02 0.43 -0.75 4.35 4.03 1xpiB1 LEU 163 HB2 -0.13 0.09 0.08 -0.04 1.64 1.65 1xpiB1 LEU 163 HB3 -0.13 -0.05 -0.04 -0.04 1.64 1.38 1xpiB1 LEU 163 HG -0.08 0.06 0.06 -0.04 1.64 1.64 1xpiB1 LEU 163 HD13 -0.17 -0.05 -0.16 -0.04 0.93 0.51 1xpiB1 LEU 163 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.57 1xpiB1 HIS 164 H -0.04 0.65 -0.01 -0.55 8.41 8.46 1xpiB1 HIS 164 HA 0.00 0.04 0.55 -0.75 4.63 4.47 1xpiB1 HIS 164 HB2 0.02 0.12 0.19 -0.04 3.26 3.55 1xpiB1 HIS 164 HB3 0.01 -0.06 0.01 -0.04 3.20 3.12 1xpiB1 HIS 164 HD2 0.03 0.08 0.12 -0.04 6.97 7.15 1xpiB1 HIS 164 HE1 0.05 -0.06 -0.02 -0.04 7.75 7.68 1xpiB1 GLU 165 H 0.08 0.53 -0.22 -0.55 8.60 8.44 1xpiB1 GLU 165 HA 0.05 -0.01 0.44 -0.75 4.29 4.01 1xpiB1 GLU 165 HB2 0.04 0.01 0.11 -0.04 2.09 2.22 1xpiB1 GLU 165 HB3 0.03 0.16 0.20 -0.04 1.99 2.34 1xpiB1 GLU 165 HG2 0.02 0.02 -0.19 -0.04 2.34 2.16 1xpiB1 GLU 165 HG3 0.03 -0.05 0.00 -0.04 2.34 2.27 1xpiB1 GLN 166 H 0.03 0.66 0.05 -0.55 8.47 8.67 1xpiB1 GLN 166 HA 0.03 0.02 0.51 -0.75 4.36 4.16 1xpiB1 GLN 166 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 1xpiB1 GLN 166 HB3 0.04 -0.03 -0.11 -0.04 2.02 1.88 1xpiB1 GLN 166 HG2 0.04 -0.03 0.05 -0.04 2.40 2.43 1xpiB1 GLN 166 HG3 0.04 0.21 0.09 -0.04 2.39 2.69 1xpiB1 GLN 166 HE21 0.14 0.49 0.03 -0.04 6.97 7.59 1xpiB1 GLN 166 HE22 0.05 -0.04 -0.17 -0.04 7.69 7.49 1xpiB1 LEU 167 H 0.03 0.51 -0.31 -0.55 8.37 8.05 1xpiB1 LEU 167 HA 0.01 -0.01 0.38 -0.75 4.35 3.98 1xpiB1 LEU 167 HB2 0.05 0.13 0.25 -0.04 1.64 2.04 1xpiB1 LEU 167 HB3 0.02 -0.04 0.01 -0.04 1.64 1.58 1xpiB1 LEU 167 HG -0.03 0.03 -0.00 -0.04 1.64 1.59 1xpiB1 LEU 167 HD13 0.06 -0.04 -0.05 -0.04 0.93 0.86 1xpiB1 LEU 167 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1xpiB1 ARG 168 H 0.03 0.54 0.07 -0.55 8.46 8.54 1xpiB1 ARG 168 HA 0.01 -0.03 0.49 -0.75 4.34 4.05 1xpiB1 ARG 168 HB2 0.01 0.01 0.17 -0.04 1.90 2.05 1xpiB1 ARG 168 HB3 0.02 0.11 0.16 -0.04 1.80 2.05 1xpiB1 ARG 168 HG2 0.01 0.01 -0.07 -0.04 1.67 1.58 1xpiB1 ARG 168 HG3 0.00 -0.05 0.08 -0.04 1.67 1.65 1xpiB1 ARG 168 HD2 0.00 -0.05 0.00 -0.04 3.22 3.14 1xpiB1 ARG 168 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1xpiB1 GLU 169 H 0.02 0.63 -0.23 -0.55 8.60 8.48 1xpiB1 GLU 169 HA 0.01 0.08 0.54 -0.75 4.29 4.17 1xpiB1 GLU 169 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1xpiB1 GLU 169 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 1xpiB1 GLU 169 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 1xpiB1 GLU 169 HG3 0.02 0.12 -0.00 -0.04 2.34 2.43 1xpiB1 LYS 170 H 0.01 0.34 -0.73 -0.55 8.42 7.49 1xpiB1 LYS 170 HA 0.01 0.10 0.39 -0.75 4.32 4.07 1xpiB1 LYS 170 HB2 0.01 -0.03 0.20 -0.04 1.87 2.01 1xpiB1 LYS 170 HB3 0.01 0.01 0.24 -0.04 1.79 2.01 1xpiB1 LYS 170 HG2 0.01 0.09 0.16 -0.04 1.46 1.67 1xpiB1 LYS 170 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1xpiB1 LYS 170 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1xpiB1 LYS 170 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1xpiB1 LYS 170 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1xpiB1 LYS 170 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1xpiB1 GLY 171 H 0.02 0.77 -0.12 -0.55 8.43 8.55 1xpiB1 GLY 171 HA2 0.02 0.14 0.70 -0.51 4.01 4.35 1xpiB1 GLY 171 HA3 0.02 -0.08 0.31 -0.51 4.01 3.75 1xpiB1 MET 172 H 0.02 0.19 -0.34 -0.55 8.47 7.79 1xpiB1 MET 172 HA 0.05 0.31 0.91 -0.75 4.52 5.04 1xpiB1 MET 172 HB2 0.00 -0.01 -0.02 -0.04 2.15 2.08 1xpiB1 MET 172 HB3 0.00 -0.01 -0.07 -0.04 2.03 1.91 1xpiB1 MET 172 HG2 0.10 0.06 -0.00 -0.04 2.63 2.74 1xpiB1 MET 172 HG3 0.02 -0.08 -0.40 -0.04 2.56 2.06 1xpiB1 MET 172 HE3 -0.15 0.02 -0.06 -0.04 2.10 1.87 1xpiB1 GLN 173 H 0.03 0.31 0.20 -0.55 8.47 8.46 1xpiB1 GLN 173 HA 0.02 0.25 0.86 -0.75 4.36 4.73 1xpiB1 GLN 173 HB2 0.01 0.04 0.06 -0.04 2.15 2.22 1xpiB1 GLN 173 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 1xpiB1 GLN 173 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 1xpiB1 GLN 173 HG3 0.01 -0.11 0.09 -0.04 2.39 2.34 1xpiB1 GLN 173 HE21 0.00 -0.01 -0.21 -0.04 6.97 6.71 1xpiB1 GLN 173 HE22 -0.00 -0.06 -0.20 -0.04 7.69 7.39 1xpiB1 LYS 174 H 0.04 0.33 0.11 -0.55 8.42 8.34 1xpiB1 LYS 174 HA -0.02 0.21 0.99 -0.75 4.32 4.75 1xpiB1 LYS 174 HB2 0.24 -0.03 0.07 -0.04 1.87 2.11 1xpiB1 LYS 174 HB3 0.00 -0.01 0.09 -0.04 1.79 1.84 1xpiB1 LYS 174 HG2 0.02 -0.03 -0.23 -0.04 1.46 1.18 1xpiB1 LYS 174 HG3 0.07 0.10 0.09 -0.04 1.46 1.68 1xpiB1 LYS 174 HD2 0.19 -0.05 0.02 -0.04 1.69 1.81 1xpiB1 LYS 174 HD3 0.08 -0.06 -0.03 -0.04 1.68 1.64 1xpiB1 LYS 174 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1xpiB1 LYS 174 HE3 0.04 0.21 -0.03 -0.04 2.99 3.17 1xpiB1 ASP 175 H -0.05 0.68 0.32 -0.55 8.40 8.80 1xpiB1 ASP 175 HA 0.10 0.34 1.14 -0.75 4.63 5.46 1xpiB1 ASP 175 HB2 -0.00 -0.08 0.10 -0.04 2.71 2.69 1xpiB1 ASP 175 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 1xpiB1 TYR 176 H 0.24 0.58 0.41 -0.55 8.29 8.97 1xpiB1 TYR 176 HA 0.03 0.09 1.32 -0.75 4.56 5.24 1xpiB1 TYR 176 HB2 0.00 -0.00 0.11 -0.04 3.06 3.13 1xpiB1 TYR 176 HB3 0.06 -0.02 -0.05 -0.04 2.98 2.93 1xpiB1 TYR 176 HD2 0.01 0.09 -0.25 -0.04 7.15 6.96 1xpiB1 TYR 176 HE2 0.01 0.01 -0.07 -0.04 6.85 6.75 1xpiB1 LEU 177 H 0.24 0.65 0.46 -0.55 8.37 9.18 1xpiB1 LEU 177 HA 0.14 0.38 1.09 -0.75 4.35 5.20 1xpiB1 LEU 177 HB2 0.28 -0.06 0.16 -0.04 1.64 1.98 1xpiB1 LEU 177 HB3 0.23 0.00 -0.00 -0.04 1.64 1.83 1xpiB1 LEU 177 HG 0.13 -0.06 -0.21 -0.04 1.64 1.46 1xpiB1 LEU 177 HD13 0.13 0.00 -0.05 -0.04 0.93 0.97 1xpiB1 LEU 177 HD23 0.07 0.05 -0.06 -0.04 0.89 0.91 1xpiB1 ALA 178 H 0.08 0.67 0.33 -0.55 8.40 8.93 1xpiB1 ALA 178 HA 0.31 0.33 0.97 -0.75 4.34 5.19 1xpiB1 ALA 178 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.43 1xpiB1 LEU 179 H 0.01 0.34 0.25 -0.55 8.37 8.42 1xpiB1 LEU 179 HA -0.18 0.31 1.03 -0.75 4.35 4.76 1xpiB1 LEU 179 HB2 -1.57 -0.01 0.08 -0.04 1.64 0.10 1xpiB1 LEU 179 HB3 -0.17 -0.14 0.24 -0.04 1.64 1.53 1xpiB1 LEU 179 HG 0.12 -0.02 -0.21 -0.04 1.64 1.49 1xpiB1 LEU 179 HD13 -0.06 0.06 -0.22 -0.04 0.93 0.67 1xpiB1 LEU 179 HD23 -0.21 -0.01 -0.09 -0.04 0.89 0.54 1xpiB1 VAL 180 H 0.00 0.78 0.32 -0.55 8.24 8.79 1xpiB1 VAL 180 HA 0.18 0.12 0.83 -0.75 4.13 4.51 1xpiB1 VAL 180 HB 0.17 0.24 -0.17 -0.04 2.12 2.32 1xpiB1 VAL 180 HG13 0.01 -0.06 -0.26 -0.04 0.97 0.62 1xpiB1 VAL 180 HG23 0.04 0.04 -0.12 -0.04 0.95 0.87 1xpiB1 ARG 181 H -0.15 0.63 0.04 -0.55 8.46 8.43 1xpiB1 ARG 181 HA -1.62 -0.02 0.52 -0.75 4.34 2.47 1xpiB1 ARG 181 HB2 -0.74 -0.08 0.12 -0.04 1.90 1.15 1xpiB1 ARG 181 HB3 -0.20 0.04 0.12 -0.04 1.80 1.71 1xpiB1 ARG 181 HG2 -0.26 0.11 -0.13 -0.04 1.67 1.35 1xpiB1 ARG 181 HG3 -0.68 -0.08 0.09 -0.04 1.67 0.97 1xpiB1 ARG 181 HD2 -0.04 -0.04 0.00 -0.04 3.22 3.10 1xpiB1 ARG 181 HD3 -0.04 -0.16 0.03 -0.04 3.22 3.00 1xpiB1 GLY 182 H -0.23 0.51 0.34 -0.55 8.43 8.50 1xpiB1 GLY 182 HA2 -0.01 0.03 0.12 -0.51 4.01 3.64 1xpiB1 GLY 182 HA3 -0.01 0.06 0.23 -0.51 4.01 3.77 1xpiB1 GLN 183 H -0.06 0.14 0.05 -0.55 8.47 8.06 1xpiB1 GLN 183 HA -0.10 0.12 0.61 -0.75 4.36 4.24 1xpiB1 GLN 183 HB2 -0.05 -0.05 0.08 -0.04 2.15 2.09 1xpiB1 GLN 183 HB3 -0.05 0.03 -0.02 -0.04 2.02 1.94 1xpiB1 GLN 183 HG2 -0.01 -0.07 -0.02 -0.04 2.40 2.26 1xpiB1 GLN 183 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 1xpiB1 GLN 183 HE21 0.01 0.40 -0.11 -0.04 6.97 7.23 1xpiB1 GLN 183 HE22 0.03 -0.11 -0.18 -0.04 7.69 7.39 1xpiB1 TRP 184 H -0.07 0.16 0.01 -0.55 7.97 7.52 1xpiB1 TRP 184 HA -0.62 0.11 0.57 -0.75 4.62 3.92 1xpiB1 TRP 184 HB2 -0.30 0.04 -0.03 -0.04 3.23 2.90 1xpiB1 TRP 184 HB3 -0.18 -0.07 -0.06 -0.04 3.23 2.87 1xpiB1 TRP 184 HD1 -0.09 -0.04 -0.45 -0.04 7.22 6.60 1xpiB1 TRP 184 HE1 -0.07 0.38 -0.07 -0.04 10.20 10.40 1xpiB1 TRP 184 HE3 -0.15 0.04 -0.10 -0.04 7.59 7.34 1xpiB1 TRP 184 HZ2 -0.88 -0.04 -0.21 -0.04 7.44 6.28 1xpiB1 TRP 184 HZ3 -0.15 0.05 -0.01 -0.04 7.13 6.98 1xpiB1 TRP 184 HH2 -0.89 -0.02 -0.13 -0.04 7.19 6.12 1xpiB1 GLN 185 H -0.65 0.19 0.11 -0.55 8.47 7.57 1xpiB1 GLN 185 HA -0.09 0.06 0.43 -0.75 4.36 4.00 1xpiB1 GLN 185 HB2 -0.65 -0.21 0.03 -0.04 2.15 1.28 1xpiB1 GLN 185 HB3 -0.16 0.03 0.08 -0.04 2.02 1.92 1xpiB1 GLN 185 HG2 -0.50 0.01 0.21 -0.04 2.40 2.09 1xpiB1 GLN 185 HG3 -0.61 0.02 0.09 -0.04 2.39 1.84 1xpiB1 GLN 185 HE21 -0.07 0.00 0.03 -0.04 6.97 6.88 1xpiB1 GLN 185 HE22 -0.23 0.00 0.04 -0.04 7.69 7.46 1xpiB1 SER 186 H 0.03 0.18 0.18 -0.55 8.46 8.30 1xpiB1 SER 186 HA 0.14 0.08 0.41 -0.75 4.49 4.36 1xpiB1 SER 186 HB2 0.07 0.03 0.04 -0.04 3.95 4.05 1xpiB1 SER 186 HB3 0.06 0.03 0.13 -0.04 3.93 4.11 1xpiB1 HIS 187 H 0.01 -0.04 -0.45 -0.55 8.41 7.39 1xpiB1 HIS 187 HA 0.04 0.18 0.54 -0.75 4.63 4.64 1xpiB1 HIS 187 HB2 0.00 0.02 0.09 -0.04 3.26 3.33 1xpiB1 HIS 187 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.12 1xpiB1 HIS 187 HD2 -0.03 -0.00 -0.13 -0.04 6.97 6.76 1xpiB1 HIS 187 HE1 -0.09 0.02 -0.01 -0.04 7.75 7.62 1xpiB1 VAL 188 H -0.35 0.34 -0.21 -0.55 8.24 7.47 1xpiB1 VAL 188 HA -0.07 0.09 0.94 -0.75 4.13 4.34 1xpiB1 VAL 188 HB -0.48 0.06 0.14 -0.04 2.12 1.80 1xpiB1 VAL 188 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1xpiB1 VAL 188 HG23 -0.58 -0.01 0.04 -0.04 0.95 0.35 1xpiB1 LYS 189 H 0.13 0.17 0.14 -0.55 8.42 8.31 1xpiB1 LYS 189 HA 0.27 0.39 0.92 -0.75 4.32 5.15 1xpiB1 LYS 189 HB2 0.11 -0.02 0.07 -0.04 1.87 1.99 1xpiB1 LYS 189 HB3 0.11 -0.05 0.17 -0.04 1.79 1.98 1xpiB1 LYS 189 HG2 0.11 0.01 0.11 -0.04 1.46 1.64 1xpiB1 LYS 189 HG3 0.15 0.13 -0.29 -0.04 1.46 1.41 1xpiB1 LYS 189 HD2 0.08 -0.06 0.01 -0.04 1.69 1.68 1xpiB1 LYS 189 HD3 0.08 -0.02 0.02 -0.04 1.68 1.72 1xpiB1 LYS 189 HE2 0.11 0.18 0.05 -0.04 2.99 3.30 1xpiB1 LYS 189 HE3 0.11 0.07 -0.11 -0.04 2.99 3.01 1xpiB1 SER 190 H 0.20 0.19 0.12 -0.55 8.46 8.43 1xpiB1 SER 190 HA 0.20 0.26 0.83 -0.75 4.49 5.03 1xpiB1 SER 190 HB2 0.09 0.08 -0.05 -0.04 3.95 4.02 1xpiB1 SER 190 HB3 0.09 -0.06 0.03 -0.04 3.93 3.95 1xpiB1 VAL 191 H 0.33 0.73 0.29 -0.55 8.24 9.04 1xpiB1 VAL 191 HA 0.08 0.16 0.62 -0.75 4.13 4.24 1xpiB1 VAL 191 HB 0.30 -0.09 0.06 -0.04 2.12 2.35 1xpiB1 VAL 191 HG13 -0.07 0.02 -0.17 -0.04 0.97 0.71 1xpiB1 VAL 191 HG23 0.24 0.03 -0.10 -0.04 0.95 1.08 1xpiB1 GLN 192 H -0.02 0.27 0.10 -0.55 8.47 8.28 1xpiB1 GLN 192 HA -0.09 0.35 1.07 -0.75 4.36 4.94 1xpiB1 GLN 192 HB2 0.00 -0.01 0.11 -0.04 2.15 2.21 1xpiB1 GLN 192 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1xpiB1 GLN 192 HG2 0.02 0.00 0.00 -0.04 2.40 2.39 1xpiB1 GLN 192 HG3 0.03 -0.06 -0.23 -0.04 2.39 2.09 1xpiB1 GLN 192 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1xpiB1 GLN 192 HE22 0.03 -0.00 -0.05 -0.04 7.69 7.62 1xpiB1 ALA 193 H -0.03 0.51 0.19 -0.55 8.40 8.52 1xpiB1 ALA 193 HA -0.13 0.10 0.49 -0.75 4.34 4.05 1xpiB1 ALA 193 HB3 -0.39 0.03 -0.06 -0.04 1.41 0.95 1xpiB1 PRO 194 HA 0.01 0.19 0.51 -0.51 4.44 4.64 1xpiB1 PRO 194 HB2 -0.02 0.21 -0.23 -0.04 2.28 2.20 1xpiB1 PRO 194 HB3 -0.01 -0.01 -0.09 -0.04 2.02 1.86 1xpiB1 PRO 194 HG2 -0.05 -0.08 -0.23 -0.04 2.03 1.62 1xpiB1 PRO 194 HG3 -0.03 0.03 -0.03 -0.04 2.03 1.95 1xpiB1 PRO 194 HD2 -0.13 0.07 0.13 -0.04 3.68 3.70 1xpiB1 PRO 194 HD3 -0.05 0.13 0.11 -0.04 3.65 3.79 1xpiB1 LEU 195 H -0.01 0.73 0.20 -0.55 8.37 8.75 1xpiB1 LEU 195 HA -0.03 0.30 1.03 -0.75 4.35 4.89 1xpiB1 LEU 195 HB2 -0.05 -0.06 0.01 -0.04 1.64 1.50 1xpiB1 LEU 195 HB3 -0.06 -0.03 -0.21 -0.04 1.64 1.30 1xpiB1 LEU 195 HG 0.00 0.20 -0.16 -0.04 1.64 1.65 1xpiB1 LEU 195 HD13 -0.26 -0.01 -0.17 -0.04 0.93 0.44 1xpiB1 LEU 195 HD23 -0.06 0.00 -0.36 -0.04 0.89 0.43 1xpiB1 LEU 196 H -0.01 0.86 0.33 -0.55 8.37 9.00 1xpiB1 LEU 196 HA -0.01 0.09 0.95 -0.75 4.35 4.63 1xpiB1 LEU 196 HB2 -0.00 -0.04 -0.13 -0.04 1.64 1.43 1xpiB1 LEU 196 HB3 0.00 0.04 0.10 -0.04 1.64 1.74 1xpiB1 LEU 196 HG 0.01 0.02 -0.30 -0.04 1.64 1.33 1xpiB1 LEU 196 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1xpiB1 LEU 196 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1xpiB1 LYS 197 H -0.01 0.16 0.17 -0.55 8.42 8.19 1xpiB1 LYS 197 HA 0.02 0.17 0.87 -0.75 4.32 4.62 1xpiB1 LYS 197 HB2 -0.03 -0.05 -0.03 -0.04 1.87 1.71 1xpiB1 LYS 197 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 1xpiB1 LYS 197 HG2 -0.01 -0.01 -0.38 -0.04 1.46 1.02 1xpiB1 LYS 197 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.36 1xpiB1 LYS 197 HD2 -0.04 -0.00 -0.11 -0.04 1.69 1.50 1xpiB1 LYS 197 HD3 -0.09 -0.08 -0.09 -0.04 1.68 1.38 1xpiB1 LYS 197 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.90 1xpiB1 LYS 197 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 1xpiB1 ASN 198 H 0.04 0.74 0.41 -0.55 8.53 9.18 1xpiB1 ASN 198 HA 0.01 0.16 0.80 -0.75 4.76 4.99 1xpiB1 ASN 198 HB2 0.02 0.03 -0.04 -0.04 2.88 2.85 1xpiB1 ASN 198 HB3 0.04 0.00 0.09 -0.04 2.79 2.88 1xpiB1 ASN 198 HD21 0.02 0.00 -0.23 -0.04 7.03 6.78 1xpiB1 ASN 198 HD22 0.03 -0.07 -0.22 -0.04 7.74 7.43 1xpiB1 ILE 199 H 0.01 0.20 0.10 -0.55 8.25 8.01 1xpiB1 ILE 199 HA 0.02 0.17 0.91 -0.75 4.18 4.53 1xpiB1 ILE 199 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 1xpiB1 ILE 199 HG12 0.01 0.01 -0.10 -0.04 1.49 1.37 1xpiB1 ILE 199 HG13 0.00 -0.10 -0.19 -0.04 1.21 0.88 1xpiB1 ILE 199 HG23 0.01 0.06 -0.15 -0.04 0.93 0.82 1xpiB1 ILE 199 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1xpiB1 LEU 200 H 0.02 0.75 0.16 -0.55 8.37 8.75 1xpiB1 LEU 200 HA 0.01 0.14 0.55 -0.75 4.35 4.30 1xpiB1 LEU 200 HB2 0.01 -0.07 0.04 -0.04 1.64 1.57 1xpiB1 LEU 200 HB3 0.01 -0.11 0.11 -0.04 1.64 1.60 1xpiB1 LEU 200 HG 0.02 0.10 -0.12 -0.04 1.64 1.60 1xpiB1 LEU 200 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1xpiB1 LEU 200 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1xpiB1 GLN 201 H 0.01 0.17 0.15 -0.55 8.47 8.24 1xpiB1 GLN 201 HA 0.00 0.15 0.31 -0.75 4.36 4.06 1xpiB1 GLN 201 HB2 0.00 -0.05 0.14 -0.04 2.15 2.21 1xpiB1 GLN 201 HB3 0.00 0.05 -0.06 -0.04 2.02 1.97 1xpiB1 GLN 201 HG2 0.00 0.04 0.06 -0.04 2.40 2.46 1xpiB1 GLN 201 HG3 0.00 -0.00 0.06 -0.04 2.39 2.41 1xpiB1 GLN 201 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 1xpiB1 GLN 201 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1xpiB1 SER 202 H 0.00 0.02 -0.19 -0.55 8.46 7.75 1xpiB1 SER 202 HA -0.00 0.16 0.55 -0.75 4.49 4.44 1xpiB1 SER 202 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 1xpiB1 SER 202 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 1xpiB1 GLY 203 H 0.01 0.66 -0.47 -0.55 8.43 8.08 1xpiB1 GLY 203 HA2 0.01 0.09 0.28 -0.51 4.01 3.88 1xpiB1 GLY 203 HA3 0.01 0.11 0.75 -0.51 4.01 4.37 1xpiB1 GLU 204 H 0.01 -0.03 -0.44 -0.55 8.60 7.59 1xpiB1 GLU 204 HA 0.03 0.06 0.60 -0.75 4.29 4.23 1xpiB1 GLU 204 HB2 0.02 -0.07 0.00 -0.04 2.09 1.99 1xpiB1 GLU 204 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 1xpiB1 GLU 204 HG2 0.01 -0.00 -0.06 -0.04 2.34 2.25 1xpiB1 GLU 204 HG3 0.00 0.03 0.00 -0.04 2.34 2.33 1xpiB1 ARG 205 H 0.08 0.07 0.20 -0.55 8.46 8.26 1xpiB1 ARG 205 HA 0.04 0.27 0.81 -0.75 4.34 4.70 1xpiB1 ARG 205 HB2 0.01 -0.10 0.07 -0.04 1.90 1.84 1xpiB1 ARG 205 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 1xpiB1 ARG 205 HG2 -0.01 0.04 -0.06 -0.04 1.67 1.60 1xpiB1 ARG 205 HG3 0.01 0.07 -0.06 -0.04 1.67 1.65 1xpiB1 ARG 205 HD2 -0.07 -0.02 -0.02 -0.04 3.22 3.06 1xpiB1 ARG 205 HD3 -0.00 0.07 -0.00 -0.04 3.22 3.25 1xpiB1 ILE 206 H 0.07 0.75 0.37 -0.55 8.25 8.90 1xpiB1 ILE 206 HA 0.25 0.07 0.70 -0.75 4.18 4.46 1xpiB1 ILE 206 HB 0.06 -0.03 -0.20 -0.04 1.89 1.68 1xpiB1 ILE 206 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 1xpiB1 ILE 206 HG13 0.14 -0.01 0.04 -0.04 1.21 1.34 1xpiB1 ILE 206 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 1xpiB1 ILE 206 HD13 -0.10 0.01 0.06 -0.04 0.88 0.82 1xpiB1 VAL 207 H 0.47 0.21 0.09 -0.55 8.24 8.47 1xpiB1 VAL 207 HA 0.08 0.37 1.24 -0.75 4.13 5.07 1xpiB1 VAL 207 HB 0.01 0.03 -0.28 -0.04 2.12 1.84 1xpiB1 VAL 207 HG13 0.03 -0.03 -0.37 -0.04 0.97 0.56 1xpiB1 VAL 207 HG23 -0.02 0.06 -0.29 -0.04 0.95 0.66 1xpiB1 ARG 208 H 0.03 0.73 0.30 -0.55 8.46 8.98 1xpiB1 ARG 208 HA 0.05 0.14 0.85 -0.75 4.34 4.63 1xpiB1 ARG 208 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.85 1xpiB1 ARG 208 HB3 0.04 0.11 -0.01 -0.04 1.80 1.89 1xpiB1 ARG 208 HG2 0.10 -0.14 -0.44 -0.04 1.67 1.15 1xpiB1 ARG 208 HG3 0.05 0.01 -0.11 -0.04 1.67 1.58 1xpiB1 ARG 208 HD2 0.07 -0.02 -0.11 -0.04 3.22 3.12 1xpiB1 ARG 208 HD3 0.06 0.03 -0.05 -0.04 3.22 3.23 1xpiB1 VAL 209 H -0.01 0.13 0.12 -0.55 8.24 7.92 1xpiB1 VAL 209 HA -0.08 0.34 0.70 -0.75 4.13 4.33 1xpiB1 VAL 209 HB -0.07 -0.04 0.16 -0.04 2.12 2.12 1xpiB1 VAL 209 HG13 -0.31 0.00 -0.15 -0.04 0.97 0.47 1xpiB1 VAL 209 HG23 -0.27 0.00 -0.04 -0.04 0.95 0.60 1xpiB1 SER 210 H -0.04 0.78 0.23 -0.55 8.46 8.88 1xpiB1 SER 210 HA -0.02 0.08 0.56 -0.75 4.49 4.36 1xpiB1 SER 210 HB2 0.00 0.12 0.00 -0.04 3.95 4.03 1xpiB1 SER 210 HB3 -0.01 0.04 -0.19 -0.04 3.93 3.73 1xpiB1 GLN 211 H -0.01 0.19 0.12 -0.55 8.47 8.22 1xpiB1 GLN 211 HA -0.02 0.13 0.40 -0.75 4.36 4.12 1xpiB1 GLN 211 HB2 -0.01 -0.00 0.13 -0.04 2.15 2.23 1xpiB1 GLN 211 HB3 -0.00 0.01 0.05 -0.04 2.02 2.03 1xpiB1 GLN 211 HG2 -0.00 0.00 0.04 -0.04 2.40 2.39 1xpiB1 GLN 211 HG3 -0.00 0.02 0.04 -0.04 2.39 2.41 1xpiB1 GLN 211 HE21 -0.01 0.00 0.05 -0.04 6.97 6.97 1xpiB1 GLN 211 HE22 -0.00 0.01 0.08 -0.04 7.69 7.73 1xpiB1 GLU 212 H -0.01 -0.04 -0.38 -0.55 8.60 7.63 1xpiB1 GLU 212 HA -0.00 0.19 0.63 -0.75 4.29 4.35 1xpiB1 GLU 212 HB2 -0.00 -0.06 -0.00 -0.04 2.09 1.98 1xpiB1 GLU 212 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 1xpiB1 GLU 212 HG2 -0.00 0.01 -0.12 -0.04 2.34 2.18 1xpiB1 GLU 212 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 1xpiB1 GLY 213 H -0.01 0.44 -0.52 -0.55 8.43 7.79 1xpiB1 GLY 213 HA2 -0.01 0.09 0.58 -0.51 4.01 4.17 1xpiB1 GLY 213 HA3 -0.01 -0.07 -0.27 -0.51 4.01 3.15 1xpiB1 LYS 214 H -0.01 0.33 0.22 -0.55 8.42 8.40 1xpiB1 LYS 214 HA -0.00 0.12 0.40 -0.75 4.32 4.09 1xpiB1 LYS 214 HB2 -0.01 -0.09 0.11 -0.04 1.87 1.84 1xpiB1 LYS 214 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 1xpiB1 LYS 214 HG2 -0.01 0.00 0.14 -0.04 1.46 1.55 1xpiB1 LYS 214 HG3 -0.02 0.01 0.20 -0.04 1.46 1.62 1xpiB1 LYS 214 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.66 1xpiB1 LYS 214 HD3 -0.01 0.04 0.06 -0.04 1.68 1.73 1xpiB1 LYS 214 HE2 -0.01 0.02 0.04 -0.04 2.99 3.01 1xpiB1 LYS 214 HE3 -0.01 -0.01 0.08 -0.04 2.99 3.01 1xpiB1 PRO 215 HA 0.01 0.02 0.49 -0.51 4.44 4.45 1xpiB1 PRO 215 HB2 0.01 0.01 -0.03 -0.04 2.28 2.23 1xpiB1 PRO 215 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1xpiB1 PRO 215 HG2 0.01 0.00 0.13 -0.04 2.03 2.12 1xpiB1 PRO 215 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1xpiB1 PRO 215 HD2 0.00 0.04 0.25 -0.04 3.68 3.92 1xpiB1 PRO 215 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 1xpiB1 SER 216 H 0.06 0.20 0.09 -0.55 8.46 8.26 1xpiB1 SER 216 HA 0.06 0.09 0.93 -0.75 4.49 4.81 1xpiB1 SER 216 HB2 0.21 0.28 0.10 -0.04 3.95 4.51 1xpiB1 SER 216 HB3 0.07 -0.08 -0.03 -0.04 3.93 3.85 1xpiB1 GLU 217 H 0.09 0.08 0.25 -0.55 8.60 8.47 1xpiB1 GLU 217 HA 0.12 0.41 0.91 -0.75 4.29 4.97 1xpiB1 GLU 217 HB2 0.04 0.02 -0.01 -0.04 2.09 2.10 1xpiB1 GLU 217 HB3 0.04 -0.08 0.12 -0.04 1.99 2.03 1xpiB1 GLU 217 HG2 0.04 -0.03 -0.41 -0.04 2.34 1.90 1xpiB1 GLU 217 HG3 0.05 0.07 -0.10 -0.04 2.34 2.32 1xpiB1 THR 218 H 0.16 0.72 0.31 -0.55 8.28 8.92 1xpiB1 THR 218 HA -0.07 0.08 0.90 -0.75 4.39 4.54 1xpiB1 THR 218 HB 0.11 -0.01 -0.01 -0.04 4.32 4.37 1xpiB1 THR 218 HG23 -0.50 0.03 -0.21 -0.04 1.22 0.50 1xpiB1 ARG 219 H -0.17 0.62 0.24 -0.55 8.46 8.61 1xpiB1 ARG 219 HA 0.02 0.19 1.01 -0.75 4.34 4.80 1xpiB1 ARG 219 HB2 -0.06 -0.01 0.18 -0.04 1.90 1.97 1xpiB1 ARG 219 HB3 0.00 0.14 0.18 -0.04 1.80 2.08 1xpiB1 ARG 219 HG2 0.03 0.03 0.09 -0.04 1.67 1.78 1xpiB1 ARG 219 HG3 -0.01 -0.12 -0.04 -0.04 1.67 1.46 1xpiB1 ARG 219 HD2 -0.00 0.01 0.03 -0.04 3.22 3.21 1xpiB1 ARG 219 HD3 0.02 0.02 0.03 -0.04 3.22 3.24 1xpiB1 PHE 220 H 0.21 0.39 -0.00 -0.55 8.34 8.39 1xpiB1 PHE 220 HA -0.10 0.35 1.00 -0.75 4.62 5.12 1xpiB1 PHE 220 HB2 0.21 0.09 -0.16 -0.04 3.15 3.25 1xpiB1 PHE 220 HB3 -0.49 -0.01 -0.10 -0.04 3.06 2.42 1xpiB1 PHE 220 HD2 -0.14 0.01 -0.31 -0.04 7.28 6.79 1xpiB1 PHE 220 HE2 0.01 -0.05 -0.17 -0.04 7.38 7.13 1xpiB1 PHE 220 HZ 0.16 -0.07 -0.22 -0.04 7.32 7.15 1xpiB1 LYS 221 H -0.01 0.53 0.31 -0.55 8.42 8.70 1xpiB1 LYS 221 HA 0.08 0.15 0.71 -0.75 4.32 4.51 1xpiB1 LYS 221 HB2 0.03 0.05 -0.12 -0.04 1.87 1.79 1xpiB1 LYS 221 HB3 0.00 -0.10 0.03 -0.04 1.79 1.69 1xpiB1 LYS 221 HG2 0.02 0.13 -0.00 -0.04 1.46 1.57 1xpiB1 LYS 221 HG3 0.03 0.00 0.07 -0.04 1.46 1.52 1xpiB1 LYS 221 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 1xpiB1 LYS 221 HD3 0.01 -0.08 -0.09 -0.04 1.68 1.47 1xpiB1 LYS 221 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1xpiB1 LYS 221 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1xpiB1 VAL 222 H 0.05 0.18 0.13 -0.55 8.24 8.06 1xpiB1 VAL 222 HA -0.08 0.07 0.68 -0.75 4.13 4.05 1xpiB1 VAL 222 HB 0.09 0.04 0.04 -0.04 2.12 2.25 1xpiB1 VAL 222 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 1xpiB1 VAL 222 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 1xpiB1 GLU 223 H -0.09 0.71 0.51 -0.55 8.60 9.18 1xpiB1 GLU 223 HA -0.03 0.20 1.00 -0.75 4.29 4.71 1xpiB1 GLU 223 HB2 -0.05 0.06 -0.12 -0.04 2.09 1.95 1xpiB1 GLU 223 HB3 -0.02 -0.03 -0.07 -0.04 1.99 1.83 1xpiB1 GLU 223 HG2 -0.02 -0.09 -0.18 -0.04 2.34 2.00 1xpiB1 GLU 223 HG3 0.01 -0.03 -0.19 -0.04 2.34 2.09 1xpiB1 GLU 224 H -0.16 0.36 0.28 -0.55 8.60 8.54 1xpiB1 GLU 224 HA -0.17 0.10 0.66 -0.75 4.29 4.12 1xpiB1 GLU 224 HB2 -0.09 0.00 -0.38 -0.04 2.09 1.57 1xpiB1 GLU 224 HB3 -0.38 -0.07 -0.06 -0.04 1.99 1.44 1xpiB1 GLU 224 HG2 -0.21 0.00 0.10 -0.04 2.34 2.19 1xpiB1 GLU 224 HG3 -0.07 0.06 0.10 -0.04 2.34 2.39 1xpiB1 ARG 225 H -0.27 0.19 0.18 -0.55 8.46 8.00 1xpiB1 ARG 225 HA -0.31 0.09 0.83 -0.75 4.34 4.20 1xpiB1 ARG 225 HB2 -0.12 -0.01 0.16 -0.04 1.90 1.88 1xpiB1 ARG 225 HB3 -0.10 0.11 0.02 -0.04 1.80 1.78 1xpiB1 ARG 225 HG2 -0.11 -0.11 -0.11 -0.04 1.67 1.30 1xpiB1 ARG 225 HG3 -0.07 0.00 0.01 -0.04 1.67 1.58 1xpiB1 ARG 225 HD2 -0.05 0.03 0.01 -0.04 3.22 3.17 1xpiB1 ARG 225 HD3 -0.08 0.04 0.05 -0.04 3.22 3.19 1xpiB1 TYR 226 H -0.18 0.46 0.42 -0.55 8.29 8.43 1xpiB1 TYR 226 HA -0.06 0.29 0.86 -0.75 4.56 4.89 1xpiB1 TYR 226 HB2 -0.19 -0.08 0.01 -0.04 3.06 2.76 1xpiB1 TYR 226 HB3 -0.16 0.03 0.16 -0.04 2.98 2.97 1xpiB1 TYR 226 HD2 -0.09 0.08 -0.30 -0.04 7.15 6.79 1xpiB1 TYR 226 HE2 -0.09 -0.04 -0.16 -0.04 6.85 6.52 1xpiB1 ALA 227 H 0.04 0.24 0.19 -0.55 8.40 8.32 1xpiB1 ALA 227 HA 0.05 0.09 0.39 -0.75 4.34 4.12 1xpiB1 ALA 227 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 1xpiB1 PHE 228 H -0.39 0.09 0.04 -0.55 8.34 7.52 1xpiB1 PHE 228 HA 0.05 0.27 0.90 -0.75 4.62 5.08 1xpiB1 PHE 228 HB2 0.11 -0.05 0.21 -0.04 3.15 3.37 1xpiB1 PHE 228 HB3 0.08 0.04 0.01 -0.04 3.06 3.15 1xpiB1 PHE 228 HD2 0.28 -0.04 -0.05 -0.04 7.28 7.43 1xpiB1 PHE 228 HE2 0.10 0.01 -0.08 -0.04 7.38 7.37 1xpiB1 PHE 228 HZ 0.04 0.02 -0.07 -0.04 7.32 7.27 1xpiB1 ALA 229 H -0.09 0.17 -0.26 -0.55 8.40 7.67 1xpiB1 ALA 229 HA -0.03 0.22 0.76 -0.75 4.34 4.53 1xpiB1 ALA 229 HB3 0.17 -0.02 -0.13 -0.04 1.41 1.39 1xpiB1 THR 230 H 0.03 0.58 0.29 -0.55 8.28 8.64 1xpiB1 THR 230 HA -0.13 0.09 0.98 -0.75 4.39 4.58 1xpiB1 THR 230 HB -0.04 -0.04 0.03 -0.04 4.32 4.24 1xpiB1 THR 230 HG23 -0.07 0.01 -0.02 -0.04 1.22 1.10 1xpiB1 LEU 231 H -0.24 0.62 0.33 -0.55 8.37 8.52 1xpiB1 LEU 231 HA -0.09 0.26 1.05 -0.75 4.35 4.81 1xpiB1 LEU 231 HB2 0.09 0.00 0.04 -0.04 1.64 1.73 1xpiB1 LEU 231 HB3 -0.09 -0.05 0.17 -0.04 1.64 1.63 1xpiB1 LEU 231 HG -0.01 0.03 -0.23 -0.04 1.64 1.39 1xpiB1 LEU 231 HD13 -0.04 0.02 -0.19 -0.04 0.93 0.67 1xpiB1 LEU 231 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.80 1xpiB1 VAL 232 H -0.10 0.65 0.37 -0.55 8.24 8.61 1xpiB1 VAL 232 HA -0.14 0.13 1.11 -0.75 4.13 4.48 1xpiB1 VAL 232 HB -0.34 0.12 -0.00 -0.04 2.12 1.85 1xpiB1 VAL 232 HG13 -0.68 -0.01 -0.23 -0.04 0.97 0.00 1xpiB1 VAL 232 HG23 -0.36 0.00 -0.05 -0.04 0.95 0.50 1xpiB1 ARG 233 H -0.05 0.49 0.26 -0.55 8.46 8.61 1xpiB1 ARG 233 HA 0.03 0.36 1.05 -0.75 4.34 5.02 1xpiB1 ARG 233 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 1xpiB1 ARG 233 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1xpiB1 ARG 233 HG2 0.02 -0.01 -0.09 -0.04 1.67 1.55 1xpiB1 ARG 233 HG3 0.04 0.05 0.06 -0.04 1.67 1.78 1xpiB1 ARG 233 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 1xpiB1 ARG 233 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.10 1xpiB1 CYS 234 H 0.05 0.57 0.31 -0.55 8.50 8.88 1xpiB1 CYS 234 HA -0.38 0.31 0.95 -0.75 4.58 4.71 1xpiB1 CYS 234 HB2 -0.02 -0.10 0.09 -0.04 2.97 2.90 1xpiB1 CYS 234 HB3 -0.27 -0.03 -0.04 -0.04 2.97 2.59 1xpiB1 SER 235 H -0.25 0.83 0.21 -0.55 8.46 8.70 1xpiB1 SER 235 HA 0.03 0.40 1.06 -0.75 4.49 5.22 1xpiB1 SER 235 HB2 -0.05 -0.05 0.16 -0.04 3.95 3.96 1xpiB1 SER 235 HB3 -0.01 0.06 0.09 -0.04 3.93 4.03 1xpiB1 PRO 236 HA -0.09 -0.08 0.70 -0.51 4.44 4.46 1xpiB1 PRO 236 HB2 -0.04 0.38 0.10 -0.04 2.28 2.68 1xpiB1 PRO 236 HB3 -0.13 -0.18 0.08 -0.04 2.02 1.75 1xpiB1 PRO 236 HG2 0.07 0.06 0.12 -0.04 2.03 2.24 1xpiB1 PRO 236 HG3 -0.21 -0.11 0.04 -0.04 2.03 1.71 1xpiB1 PRO 236 HD2 0.13 0.35 0.31 -0.04 3.68 4.43 1xpiB1 PRO 236 HD3 -0.04 0.09 -0.07 -0.04 3.65 3.59 1xpiB1 VAL 237 H -0.01 0.52 0.52 -0.55 8.24 8.72 1xpiB1 VAL 237 HA 0.00 0.15 0.80 -0.75 4.13 4.33 1xpiB1 VAL 237 HB 0.02 -0.09 0.23 -0.04 2.12 2.24 1xpiB1 VAL 237 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 1xpiB1 VAL 237 HG23 -0.00 -0.00 -0.00 -0.04 0.95 0.90 1xpiB1 THR 238 H 0.02 0.00 0.29 -0.55 8.28 8.04 1xpiB1 THR 238 HA 0.01 0.19 0.71 -0.75 4.39 4.54 1xpiB1 THR 238 HB 0.00 -0.05 0.19 -0.04 4.32 4.42 1xpiB1 THR 238 HG23 0.02 0.09 0.14 -0.04 1.22 1.43 1xpiB1 GLY 239 H -0.01 0.15 0.05 -0.55 8.43 8.07 1xpiB1 GLY 239 HA2 -0.02 0.20 0.77 -0.51 4.01 4.45 1xpiB1 GLY 239 HA3 0.01 0.06 0.33 -0.51 4.01 3.91 1xpiB1 ARG 240 H -0.05 0.08 -0.14 -0.55 8.46 7.80 1xpiB1 ARG 240 HA -0.04 0.11 0.42 -0.75 4.34 4.08 1xpiB1 ARG 240 HB2 -0.09 -0.03 -0.02 -0.04 1.90 1.73 1xpiB1 ARG 240 HB3 -0.07 0.05 0.00 -0.04 1.80 1.74 1xpiB1 ARG 240 HG2 -0.03 0.10 -0.02 -0.04 1.67 1.67 1xpiB1 ARG 240 HG3 -0.03 0.01 0.02 -0.04 1.67 1.63 1xpiB1 ARG 240 HD2 -0.02 -0.13 -0.04 -0.04 3.22 2.99 1xpiB1 ARG 240 HD3 -0.02 -0.08 0.01 -0.04 3.22 3.08 1xpiB1 THR 241 H -0.07 0.13 0.09 -0.55 8.28 7.89 1xpiB1 THR 241 HA -0.12 0.02 0.48 -0.75 4.39 4.02 1xpiB1 THR 241 HB -0.14 0.00 0.02 -0.04 4.32 4.16 1xpiB1 THR 241 HG23 -0.46 -0.00 -0.10 -0.04 1.22 0.61 1xpiB1 HIS 242 H -0.04 0.13 0.11 -0.55 8.41 8.06 1xpiB1 HIS 242 HA -0.01 -0.04 0.29 -0.75 4.63 4.12 1xpiB1 HIS 242 HB2 -0.03 0.18 -0.23 -0.04 3.26 3.13 1xpiB1 HIS 242 HB3 -0.01 -0.07 0.11 -0.04 3.20 3.19 1xpiB1 HIS 242 HD2 0.07 -0.03 0.06 -0.04 6.97 7.03 1xpiB1 HIS 242 HE1 0.09 0.22 -0.07 -0.04 7.75 7.95 1xpiB1 GLN 243 H -0.07 0.38 -0.47 -0.55 8.47 7.77 1xpiB1 GLN 243 HA -0.26 0.11 0.13 -0.75 4.36 3.59 1xpiB1 GLN 243 HB2 -0.18 -0.02 -0.18 -0.04 2.15 1.73 1xpiB1 GLN 243 HB3 -0.14 0.09 -0.07 -0.04 2.02 1.85 1xpiB1 GLN 243 HG2 -0.24 0.00 -0.49 -0.04 2.40 1.64 1xpiB1 GLN 243 HG3 -0.72 0.01 -0.19 -0.04 2.39 1.45 1xpiB1 GLN 243 HE21 -0.01 0.18 -0.02 -0.04 6.97 7.09 1xpiB1 GLN 243 HE22 -0.01 -0.07 -0.27 -0.04 7.69 7.30 1xpiB1 ILE 244 H -0.13 0.11 -0.17 -0.55 8.25 7.51 1xpiB1 ILE 244 HA 0.05 0.14 0.36 -0.75 4.18 3.97 1xpiB1 ILE 244 HB -0.15 -0.08 -0.00 -0.04 1.89 1.61 1xpiB1 ILE 244 HG12 -0.25 0.06 -0.10 -0.04 1.49 1.17 1xpiB1 ILE 244 HG13 -0.26 -0.07 -0.05 -0.04 1.21 0.79 1xpiB1 ILE 244 HG23 0.03 0.03 -0.17 -0.04 0.93 0.77 1xpiB1 ILE 244 HD13 -0.90 0.03 -0.07 -0.04 0.88 -0.10 1xpiB1 ARG 245 H -0.01 0.00 -0.30 -0.55 8.46 7.61 1xpiB1 ARG 245 HA 0.09 0.04 0.30 -0.75 4.34 4.02 1xpiB1 ARG 245 HB2 -0.02 0.13 0.04 -0.04 1.90 2.00 1xpiB1 ARG 245 HB3 0.15 -0.03 -0.06 -0.04 1.80 1.82 1xpiB1 ARG 245 HG2 0.11 0.02 -0.04 -0.04 1.67 1.72 1xpiB1 ARG 245 HG3 0.06 -0.04 -0.03 -0.04 1.67 1.61 1xpiB1 ARG 245 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.19 1xpiB1 ARG 245 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 1xpiB1 VAL 246 H -0.18 0.59 -0.19 -0.55 8.24 7.91 1xpiB1 VAL 246 HA -0.26 0.07 0.61 -0.75 4.13 3.79 1xpiB1 VAL 246 HB -0.21 0.08 -0.03 -0.04 2.12 1.92 1xpiB1 VAL 246 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 1xpiB1 VAL 246 HG23 -0.72 0.01 -0.05 -0.04 0.95 0.14 1xpiB1 HIS 247 H 0.04 0.64 -0.08 -0.55 8.41 8.47 1xpiB1 HIS 247 HA 0.18 0.04 0.40 -0.75 4.63 4.49 1xpiB1 HIS 247 HB2 0.26 0.08 0.03 -0.04 3.26 3.59 1xpiB1 HIS 247 HB3 0.37 -0.02 -0.16 -0.04 3.20 3.35 1xpiB1 HIS 247 HD2 0.00 -0.05 -0.21 -0.04 6.97 6.66 1xpiB1 HIS 247 HE1 0.03 -0.18 -0.51 -0.04 7.75 7.04 1xpiB1 THR 248 H 0.25 0.53 -0.23 -0.55 8.28 8.28 1xpiB1 THR 248 HA 0.33 0.08 0.45 -0.75 4.39 4.49 1xpiB1 THR 248 HB 0.20 0.38 -0.04 -0.04 4.32 4.81 1xpiB1 THR 248 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.15 1xpiB1 GLN 249 H 0.13 0.31 -0.33 -0.55 8.47 8.03 1xpiB1 GLN 249 HA 0.10 -0.01 0.29 -0.75 4.36 3.98 1xpiB1 GLN 249 HB2 0.12 0.05 0.24 -0.04 2.15 2.52 1xpiB1 GLN 249 HB3 0.08 0.05 0.29 -0.04 2.02 2.40 1xpiB1 GLN 249 HG2 0.10 -0.01 -0.18 -0.04 2.40 2.27 1xpiB1 GLN 249 HG3 0.12 0.09 0.10 -0.04 2.39 2.66 1xpiB1 GLN 249 HE21 0.24 -0.01 0.10 -0.04 6.97 7.26 1xpiB1 GLN 249 HE22 0.16 0.10 0.05 -0.04 7.69 7.96 1xpiB1 TYR 250 H 0.21 0.86 0.08 -0.55 8.29 8.89 1xpiB1 TYR 250 HA -0.00 -0.03 0.35 -0.75 4.56 4.12 1xpiB1 TYR 250 HB2 0.06 -0.03 0.10 -0.04 3.06 3.15 1xpiB1 TYR 250 HB3 0.06 0.07 0.09 -0.04 2.98 3.16 1xpiB1 TYR 250 HD2 -0.02 -0.01 -0.02 -0.04 7.15 7.05 1xpiB1 TYR 250 HE2 -0.03 0.01 0.01 -0.04 6.85 6.80 1xpiB1 ALA 251 H 0.05 0.34 -0.73 -0.55 8.40 7.52 1xpiB1 ALA 251 HA -0.41 0.04 0.41 -0.75 4.34 3.63 1xpiB1 ALA 251 HB3 -0.28 -0.02 0.10 -0.04 1.41 1.17 1xpiB1 GLY 252 H -0.18 0.79 -0.44 -0.55 8.43 8.05 1xpiB1 GLY 252 HA2 -0.20 -0.05 0.30 -0.51 4.01 3.56 1xpiB1 GLY 252 HA3 -0.42 0.02 0.46 -0.51 4.01 3.56 1xpiB1 HIS 253 H -0.07 0.45 -0.26 -0.55 8.41 7.98 1xpiB1 HIS 253 HA -0.03 0.19 0.79 -0.75 4.63 4.83 1xpiB1 HIS 253 HB2 0.43 -0.09 0.01 -0.04 3.26 3.58 1xpiB1 HIS 253 HB3 0.20 -0.03 -0.09 -0.04 3.20 3.24 1xpiB1 HIS 253 HD2 -0.09 0.10 -0.09 -0.04 6.97 6.85 1xpiB1 HIS 253 HE1 -0.52 -0.19 0.10 -0.04 7.75 7.09 1xpiB1 PRO 254 HA 0.15 0.03 0.18 -0.51 4.44 4.30 1xpiB1 PRO 254 HB2 0.16 -0.17 -0.02 -0.04 2.28 2.21 1xpiB1 PRO 254 HB3 0.15 0.31 0.20 -0.04 2.02 2.64 1xpiB1 PRO 254 HG2 0.06 -0.04 -0.03 -0.04 2.03 1.98 1xpiB1 PRO 254 HG3 0.06 0.11 0.00 -0.04 2.03 2.17 1xpiB1 PRO 254 HD2 -0.01 -0.00 0.08 -0.04 3.68 3.72 1xpiB1 PRO 254 HD3 0.00 0.30 -0.52 -0.04 3.65 3.39 1xpiB1 ILE 255 H 0.19 0.08 0.10 -0.55 8.25 8.08 1xpiB1 ILE 255 HA 0.25 0.30 0.50 -0.75 4.18 4.47 1xpiB1 ILE 255 HB 0.19 -0.14 0.05 -0.04 1.89 1.94 1xpiB1 ILE 255 HG12 0.16 0.09 -0.15 -0.04 1.49 1.55 1xpiB1 ILE 255 HG13 0.15 0.05 -0.11 -0.04 1.21 1.26 1xpiB1 ILE 255 HG23 0.24 0.06 -0.11 -0.04 0.93 1.08 1xpiB1 ILE 255 HD13 0.13 -0.03 -0.17 -0.04 0.88 0.77 1xpiB1 ALA 256 H 0.39 0.78 0.35 -0.55 8.40 9.36 1xpiB1 ALA 256 HA 0.15 -0.04 0.49 -0.75 4.34 4.19 1xpiB1 ALA 256 HB3 0.23 0.02 0.06 -0.04 1.41 1.68 1xpiB1 PHE 257 H -0.06 0.13 0.07 -0.55 8.34 7.92 1xpiB1 PHE 257 HA 0.02 0.03 0.12 -0.75 4.62 4.04 1xpiB1 PHE 257 HB2 0.04 0.25 -0.67 -0.04 3.15 2.73 1xpiB1 PHE 257 HB3 0.02 -0.05 -0.22 -0.04 3.06 2.77 1xpiB1 PHE 257 HD2 -0.03 -0.06 -0.22 -0.04 7.28 6.93 1xpiB1 PHE 257 HE2 -0.06 0.00 -0.08 -0.04 7.38 7.21 1xpiB1 PHE 257 HZ -0.04 0.03 -0.05 -0.04 7.32 7.22 1xpiB1 ASP 258 H 0.14 0.34 -0.48 -0.55 8.40 7.85 1xpiB1 ASP 258 HA 0.09 0.09 0.70 -0.75 4.63 4.76 1xpiB1 ASP 258 HB2 0.17 0.13 -0.05 -0.04 2.71 2.92 1xpiB1 ASP 258 HB3 0.14 -0.00 0.10 -0.04 2.70 2.90 1xpiB1 ASP 259 H 0.02 0.29 0.04 -0.55 8.40 8.20 1xpiB1 ASP 259 HA -0.03 0.13 0.35 -0.75 4.63 4.32 1xpiB1 ASP 259 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 1xpiB1 ASP 259 HB3 0.01 0.05 -0.00 -0.04 2.70 2.72 1xpiB1 ARG 260 H -0.15 -0.18 -0.49 -0.55 8.46 7.08 1xpiB1 ARG 260 HA -0.24 0.27 0.65 -0.75 4.34 4.27 1xpiB1 ARG 260 HB2 -1.60 -0.00 -0.12 -0.04 1.90 0.14 1xpiB1 ARG 260 HB3 -0.60 0.06 0.10 -0.04 1.80 1.32 1xpiB1 ARG 260 HG2 -0.22 0.11 -0.15 -0.04 1.67 1.37 1xpiB1 ARG 260 HG3 -0.31 -0.14 -0.12 -0.04 1.67 1.06 1xpiB1 ARG 260 HD2 -0.29 -0.08 -0.00 -0.04 3.22 2.80 1xpiB1 ARG 260 HD3 -0.57 -0.02 -0.01 -0.04 3.22 2.58 1xpiB1 TYR 261 H -0.08 -0.15 0.00 -0.55 8.29 7.52 1xpiB1 TYR 261 HA 0.03 0.30 0.91 -0.75 4.56 5.05 1xpiB1 TYR 261 HB2 0.04 -0.07 -0.04 -0.04 3.06 2.95 1xpiB1 TYR 261 HB3 0.06 0.08 0.14 -0.04 2.98 3.21 1xpiB1 TYR 261 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.05 1xpiB1 TYR 261 HE2 -0.17 0.02 -0.01 -0.04 6.85 6.65 1xpiB1 GLY 262 H 0.04 0.20 0.08 -0.55 8.43 8.20 1xpiB1 GLY 262 HA2 0.15 0.14 0.64 -0.51 4.01 4.43 1xpiB1 GLY 262 HA3 0.10 -0.01 0.38 -0.51 4.01 3.98 1xpiB1 ASP 263 H 0.14 0.17 0.04 -0.55 8.40 8.20 1xpiB1 ASP 263 HA 0.05 0.25 0.81 -0.75 4.63 4.99 1xpiB1 ASP 263 HB2 0.09 0.21 -0.06 -0.04 2.71 2.91 1xpiB1 ASP 263 HB3 0.21 -0.01 0.18 -0.04 2.70 3.04 1xpiB1 ARG 264 H -0.00 0.34 0.07 -0.55 8.46 8.31 1xpiB1 ARG 264 HA -0.11 0.03 0.37 -0.75 4.34 3.88 1xpiB1 ARG 264 HB2 -0.02 0.04 0.05 -0.04 1.90 1.93 1xpiB1 ARG 264 HB3 -0.05 0.05 0.06 -0.04 1.80 1.82 1xpiB1 ARG 264 HG2 -0.03 0.03 0.02 -0.04 1.67 1.66 1xpiB1 ARG 264 HG3 -0.03 0.07 0.01 -0.04 1.67 1.68 1xpiB1 ARG 264 HD2 -0.04 0.07 -0.04 -0.04 3.22 3.16 1xpiB1 ARG 264 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.12 1xpiB1 GLU 265 H 0.02 0.06 -0.49 -0.55 8.60 7.65 1xpiB1 GLU 265 HA -0.02 0.14 0.59 -0.75 4.29 4.25 1xpiB1 GLU 265 HB2 0.03 0.01 0.04 -0.04 2.09 2.12 1xpiB1 GLU 265 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 1xpiB1 GLU 265 HG2 -0.00 -0.06 -0.05 -0.04 2.34 2.18 1xpiB1 GLU 265 HG3 0.00 0.08 -0.01 -0.04 2.34 2.37 1xpiB1 PHE 266 H 0.18 0.14 0.01 -0.55 8.34 8.11 1xpiB1 PHE 266 HA 0.02 0.15 0.64 -0.75 4.62 4.67 1xpiB1 PHE 266 HB2 0.06 0.04 0.14 -0.04 3.15 3.36 1xpiB1 PHE 266 HB3 0.02 0.01 0.16 -0.04 3.06 3.22 1xpiB1 PHE 266 HD2 0.17 -0.01 -0.04 -0.04 7.28 7.36 1xpiB1 PHE 266 HE2 0.27 0.03 -0.15 -0.04 7.38 7.49 1xpiB1 PHE 266 HZ 0.08 0.03 -0.30 -0.04 7.32 7.09 1xpiB1 ASP 267 H -0.09 0.47 -0.11 -0.55 8.40 8.13 1xpiB1 ASP 267 HA -0.53 0.04 0.48 -0.75 4.63 3.87 1xpiB1 ASP 267 HB2 -0.35 0.11 0.06 -0.04 2.71 2.48 1xpiB1 ASP 267 HB3 -1.02 0.06 -0.07 -0.04 2.70 1.63 1xpiB1 ARG 268 H -0.12 0.56 -0.06 -0.55 8.46 8.29 1xpiB1 ARG 268 HA -0.05 0.03 0.48 -0.75 4.34 4.05 1xpiB1 ARG 268 HB2 -0.05 0.03 0.16 -0.04 1.90 2.00 1xpiB1 ARG 268 HB3 -0.05 0.03 0.23 -0.04 1.80 1.98 1xpiB1 ARG 268 HG2 -0.05 0.00 -0.25 -0.04 1.67 1.34 1xpiB1 ARG 268 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.61 1xpiB1 ARG 268 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1xpiB1 ARG 268 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.13 1xpiB1 GLN 269 H -0.08 0.46 -0.34 -0.55 8.47 7.97 1xpiB1 GLN 269 HA -0.17 0.01 0.32 -0.75 4.36 3.76 1xpiB1 GLN 269 HB2 -0.15 0.12 0.21 -0.04 2.15 2.28 1xpiB1 GLN 269 HB3 -0.11 0.15 0.15 -0.04 2.02 2.17 1xpiB1 GLN 269 HG2 -2.11 -0.01 -0.07 -0.04 2.40 0.17 1xpiB1 GLN 269 HG3 -0.68 -0.03 0.09 -0.04 2.39 1.73 1xpiB1 GLN 269 HE21 -0.16 0.01 0.02 -0.04 6.97 6.81 1xpiB1 GLN 269 HE22 -0.56 -0.00 0.01 -0.04 7.69 7.10 1xpiB1 LEU 270 H -0.06 0.30 -0.46 -0.55 8.37 7.61 1xpiB1 LEU 270 HA 0.26 0.09 0.48 -0.75 4.35 4.43 1xpiB1 LEU 270 HB2 0.09 0.08 0.17 -0.04 1.64 1.94 1xpiB1 LEU 270 HB3 0.18 -0.09 -0.06 -0.04 1.64 1.63 1xpiB1 LEU 270 HG -0.07 0.09 -0.05 -0.04 1.64 1.57 1xpiB1 LEU 270 HD13 -0.58 -0.03 -0.11 -0.04 0.93 0.17 1xpiB1 LEU 270 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.87 1xpiB1 THR 271 H 0.09 0.53 -0.01 -0.55 8.28 8.35 1xpiB1 THR 271 HA 0.10 -0.07 0.49 -0.75 4.39 4.15 1xpiB1 THR 271 HB 0.05 0.13 0.18 -0.04 4.32 4.64 1xpiB1 THR 271 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.17 1xpiB1 GLU 272 H 0.00 0.54 -0.15 -0.55 8.60 8.44 1xpiB1 GLU 272 HA 0.01 0.06 0.47 -0.75 4.29 4.08 1xpiB1 GLU 272 HB2 -0.05 0.04 0.07 -0.04 2.09 2.11 1xpiB1 GLU 272 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 1xpiB1 GLU 272 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1xpiB1 GLU 272 HG3 -0.02 0.10 0.02 -0.04 2.34 2.40 1xpiB1 ALA 273 H 0.05 0.35 -0.22 -0.55 8.40 8.03 1xpiB1 ALA 273 HA 0.07 0.07 0.47 -0.75 4.34 4.19 1xpiB1 ALA 273 HB3 0.21 0.01 0.10 -0.04 1.41 1.69 1xpiB1 GLY 274 H 0.04 0.21 -0.97 -0.55 8.43 7.17 1xpiB1 GLY 274 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 1xpiB1 GLY 274 HA3 0.02 0.05 0.33 -0.51 4.01 3.90 1xpiB1 THR 275 H 0.04 0.34 0.02 -0.55 8.28 8.13 1xpiB1 THR 275 HA -0.00 0.17 0.34 -0.75 4.39 4.15 1xpiB1 THR 275 HB -0.01 -0.08 0.08 -0.04 4.32 4.27 1xpiB1 THR 275 HG23 0.04 0.05 -0.02 -0.04 1.22 1.24 1xpiB1 GLY 276 H -0.01 0.09 -0.13 -0.55 8.43 7.84 1xpiB1 GLY 276 HA2 -0.04 0.03 0.20 -0.51 4.01 3.69 1xpiB1 GLY 276 HA3 -0.05 0.13 0.39 -0.51 4.01 3.98 1xpiB1 LEU 277 H -0.10 -0.03 -0.50 -0.55 8.37 7.19 1xpiB1 LEU 277 HA -0.22 0.03 0.29 -0.75 4.35 3.69 1xpiB1 LEU 277 HB2 -0.08 0.06 -0.04 -0.04 1.64 1.54 1xpiB1 LEU 277 HB3 -0.31 -0.03 -0.07 -0.04 1.64 1.18 1xpiB1 LEU 277 HG -0.55 -0.10 -0.23 -0.04 1.64 0.71 1xpiB1 LEU 277 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.74 1xpiB1 LEU 277 HD23 0.22 0.00 -0.11 -0.04 0.89 0.96 1xpiB1 ASN 278 H -0.34 0.07 0.15 -0.55 8.53 7.86 1xpiB1 ASN 278 HA -0.36 0.17 0.57 -0.75 4.76 4.39 1xpiB1 ASN 278 HB2 -0.16 0.19 0.04 -0.04 2.88 2.91 1xpiB1 ASN 278 HB3 -0.14 -0.04 -0.04 -0.04 2.79 2.53 1xpiB1 ASN 278 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.95 1xpiB1 ASN 278 HD22 -0.07 -0.03 -0.00 -0.04 7.74 7.60 1xpiB1 ARG 279 H -0.42 0.20 -0.02 -0.55 8.46 7.66 1xpiB1 ARG 279 HA -0.01 0.11 0.79 -0.75 4.34 4.48 1xpiB1 ARG 279 HB2 -0.04 0.10 -0.00 -0.04 1.90 1.92 1xpiB1 ARG 279 HB3 -0.08 0.10 -0.31 -0.04 1.80 1.48 1xpiB1 ARG 279 HG2 -0.16 -0.12 -0.15 -0.04 1.67 1.20 1xpiB1 ARG 279 HG3 -0.15 -0.00 -0.18 -0.04 1.67 1.29 1xpiB1 ARG 279 HD2 -0.09 0.03 -0.04 -0.04 3.22 3.07 1xpiB1 ARG 279 HD3 -0.18 -0.16 -0.07 -0.04 3.22 2.78 1xpiB1 LEU 280 H 0.08 0.07 0.13 -0.55 8.37 8.11 1xpiB1 LEU 280 HA 0.19 0.18 0.34 -0.75 4.35 4.31 1xpiB1 LEU 280 HB2 0.09 -0.03 0.10 -0.04 1.64 1.76 1xpiB1 LEU 280 HB3 0.07 0.10 0.02 -0.04 1.64 1.79 1xpiB1 LEU 280 HG 0.15 0.04 -0.37 -0.04 1.64 1.42 1xpiB1 LEU 280 HD13 0.14 -0.00 -0.13 -0.04 0.93 0.90 1xpiB1 LEU 280 HD23 0.09 -0.02 -0.19 -0.04 0.89 0.73 1xpiB1 PHE 281 H 0.30 0.43 0.13 -0.55 8.34 8.65 1xpiB1 PHE 281 HA 0.07 0.17 0.73 -0.75 4.62 4.83 1xpiB1 PHE 281 HB2 0.08 0.05 0.11 -0.04 3.15 3.36 1xpiB1 PHE 281 HB3 0.13 -0.07 0.36 -0.04 3.06 3.44 1xpiB1 PHE 281 HD2 0.05 0.00 -0.17 -0.04 7.28 7.12 1xpiB1 PHE 281 HE2 0.01 0.07 -0.12 -0.04 7.38 7.30 1xpiB1 PHE 281 HZ 0.01 0.04 -0.12 -0.04 7.32 7.20 1xpiB1 LEU 282 H 0.12 0.48 -0.14 -0.55 8.37 8.28 1xpiB1 LEU 282 HA 0.30 0.31 0.93 -0.75 4.35 5.14 1xpiB1 LEU 282 HB2 0.19 -0.02 -0.23 -0.04 1.64 1.54 1xpiB1 LEU 282 HB3 0.16 -0.07 -0.02 -0.04 1.64 1.68 1xpiB1 LEU 282 HG 0.28 0.03 -0.23 -0.04 1.64 1.68 1xpiB1 LEU 282 HD13 0.10 0.03 -0.12 -0.04 0.93 0.91 1xpiB1 LEU 282 HD23 0.06 -0.04 -0.10 -0.04 0.89 0.77 1xpiB1 HIS 283 H 0.33 0.74 0.32 -0.55 8.41 9.25 1xpiB1 HIS 283 HA 0.05 0.22 1.06 -0.75 4.63 5.20 1xpiB1 HIS 283 HB2 -0.05 -0.05 -0.12 -0.04 3.26 3.01 1xpiB1 HIS 283 HB3 0.08 -0.02 0.13 -0.04 3.20 3.34 1xpiB1 HIS 283 HD2 0.01 -0.12 -0.21 -0.04 6.97 6.60 1xpiB1 HIS 283 HE1 -0.03 0.10 -0.26 -0.04 7.75 7.51 1xpiB1 ALA 284 H -0.27 0.66 0.28 -0.55 8.40 8.53 1xpiB1 ALA 284 HA -0.86 0.09 0.87 -0.75 4.34 3.69 1xpiB1 ALA 284 HB3 -0.47 -0.01 0.11 -0.04 1.41 1.00 1xpiB1 ALA 285 H -0.18 0.37 0.48 -0.55 8.40 8.53 1xpiB1 ALA 285 HA 0.01 0.16 0.44 -0.75 4.34 4.21 1xpiB1 ALA 285 HB3 0.10 -0.02 -0.02 -0.04 1.41 1.42 1xpiB1 ALA 286 H -0.12 0.47 0.24 -0.55 8.40 8.44 1xpiB1 ALA 286 HA -0.02 0.33 1.00 -0.75 4.34 4.90 1xpiB1 ALA 286 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.25 1xpiB1 LEU 287 H 0.02 0.62 0.34 -0.55 8.37 8.80 1xpiB1 LEU 287 HA 0.01 0.27 1.01 -0.75 4.35 4.89 1xpiB1 LEU 287 HB2 -0.03 0.01 -0.13 -0.04 1.64 1.45 1xpiB1 LEU 287 HB3 0.08 -0.06 0.05 -0.04 1.64 1.66 1xpiB1 LEU 287 HG 0.21 -0.02 -0.31 -0.04 1.64 1.48 1xpiB1 LEU 287 HD13 -0.04 0.04 -0.02 -0.04 0.93 0.87 1xpiB1 LEU 287 HD23 -0.19 -0.02 -0.16 -0.04 0.89 0.48 1xpiB1 LYS 288 H 0.06 0.75 0.36 -0.55 8.42 9.04 1xpiB1 LYS 288 HA -0.03 0.38 1.13 -0.75 4.32 5.04 1xpiB1 LYS 288 HB2 -0.01 -0.05 -0.01 -0.04 1.87 1.76 1xpiB1 LYS 288 HB3 0.01 -0.10 0.18 -0.04 1.79 1.83 1xpiB1 LYS 288 HG2 -0.05 0.02 -0.07 -0.04 1.46 1.31 1xpiB1 LYS 288 HG3 -0.08 0.02 -0.02 -0.04 1.46 1.34 1xpiB1 LYS 288 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 1xpiB1 LYS 288 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 1xpiB1 LYS 288 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.83 1xpiB1 LYS 288 HE3 -0.05 -0.02 -0.09 -0.04 2.99 2.79 1xpiB1 PHE 289 H -0.32 0.60 0.40 -0.55 8.34 8.46 1xpiB1 PHE 289 HA -0.03 0.31 0.70 -0.75 4.62 4.85 1xpiB1 PHE 289 HB2 -0.05 -0.01 0.02 -0.04 3.15 3.07 1xpiB1 PHE 289 HB3 -0.06 0.07 -0.26 -0.04 3.06 2.77 1xpiB1 PHE 289 HD2 -0.06 0.09 -0.53 -0.04 7.28 6.74 1xpiB1 PHE 289 HE2 -0.10 -0.05 -0.22 -0.04 7.38 6.98 1xpiB1 PHE 289 HZ -0.10 -0.04 -0.18 -0.04 7.32 6.95 1xpiB1 THR 290 H 0.18 0.23 0.08 -0.55 8.28 8.21 1xpiB1 THR 290 HA -0.09 0.13 0.66 -0.75 4.39 4.33 1xpiB1 THR 290 HB 0.06 -0.02 0.03 -0.04 4.32 4.34 1xpiB1 THR 290 HG23 0.01 0.05 -0.28 -0.04 1.22 0.96 1xpiB1 HIS 291 H -0.02 0.70 0.05 -0.55 8.41 8.59 1xpiB1 HIS 291 HA 0.23 0.07 0.31 -0.75 4.63 4.48 1xpiB1 HIS 291 HB2 -0.13 0.19 0.08 -0.04 3.26 3.36 1xpiB1 HIS 291 HB3 -0.07 -0.15 0.10 -0.04 3.20 3.03 1xpiB1 HIS 291 HD2 -0.02 0.10 -0.04 -0.04 6.97 6.97 1xpiB1 HIS 291 HE1 -0.37 0.03 0.04 -0.04 7.75 7.41 1xpiB1 PRO 292 HA 0.03 0.20 0.26 -0.51 4.44 4.41 1xpiB1 PRO 292 HB2 0.01 -0.00 -0.04 -0.04 2.28 2.20 1xpiB1 PRO 292 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 1xpiB1 PRO 292 HG2 -0.12 -0.08 0.03 -0.04 2.03 1.82 1xpiB1 PRO 292 HG3 -0.08 0.07 0.06 -0.04 2.03 2.04 1xpiB1 PRO 292 HD2 -0.78 -0.03 0.15 -0.04 3.68 2.98 1xpiB1 PRO 292 HD3 -0.02 0.25 0.15 -0.04 3.65 3.99 1xpiB1 GLY 293 H 0.06 -0.02 -0.20 -0.55 8.43 7.72 1xpiB1 GLY 293 HA2 -0.14 0.20 0.70 -0.51 4.01 4.25 1xpiB1 GLY 293 HA3 -0.63 -0.04 0.27 -0.51 4.01 3.11 1xpiB1 THR 294 H 0.19 -0.04 -0.06 -0.55 8.28 7.82 1xpiB1 THR 294 HA -0.09 0.14 0.39 -0.75 4.39 4.07 1xpiB1 THR 294 HB -0.46 -0.04 0.10 -0.04 4.32 3.87 1xpiB1 THR 294 HG23 -0.15 -0.14 -0.05 -0.04 1.22 0.84 1xpiB1 GLY 295 H 0.05 0.32 -0.36 -0.55 8.43 7.90 1xpiB1 GLY 295 HA2 0.02 0.10 0.19 -0.51 4.01 3.81 1xpiB1 GLY 295 HA3 -0.01 0.08 0.49 -0.51 4.01 4.06 1xpiB1 GLU 296 H -0.06 -0.06 -0.55 -0.55 8.60 7.38 1xpiB1 GLU 296 HA -0.06 0.23 0.94 -0.75 4.29 4.65 1xpiB1 GLU 296 HB2 -0.11 -0.08 0.03 -0.04 2.09 1.89 1xpiB1 GLU 296 HB3 -0.09 0.11 0.03 -0.04 1.99 2.00 1xpiB1 GLU 296 HG2 -0.05 0.02 -0.00 -0.04 2.34 2.27 1xpiB1 GLU 296 HG3 -0.06 0.08 -0.11 -0.04 2.34 2.21 1xpiB1 VAL 297 H -0.08 0.12 0.17 -0.55 8.24 7.89 1xpiB1 VAL 297 HA -0.17 0.15 0.52 -0.75 4.13 3.88 1xpiB1 VAL 297 HB -0.09 -0.04 0.13 -0.04 2.12 2.08 1xpiB1 VAL 297 HG13 -0.11 0.00 -0.12 -0.04 0.97 0.70 1xpiB1 VAL 297 HG23 -0.06 0.01 0.01 -0.04 0.95 0.88 1xpiB1 MET 298 H -0.47 0.78 0.45 -0.55 8.47 8.68 1xpiB1 MET 298 HA -0.27 0.13 0.80 -0.75 4.52 4.42 1xpiB1 MET 298 HB2 -1.32 -0.03 0.04 -0.04 2.15 0.80 1xpiB1 MET 298 HB3 -0.48 0.01 -0.05 -0.04 2.03 1.47 1xpiB1 MET 298 HG2 -0.27 0.09 -0.07 -0.04 2.63 2.34 1xpiB1 MET 298 HG3 -0.33 0.05 -0.18 -0.04 2.56 2.06 1xpiB1 MET 298 HE3 -0.68 0.01 -0.08 -0.04 2.10 1.31 1xpiB1 ARG 299 H -0.16 0.20 0.11 -0.55 8.46 8.06 1xpiB1 ARG 299 HA -0.09 0.35 0.99 -0.75 4.34 4.84 1xpiB1 ARG 299 HB2 -0.07 -0.01 -0.03 -0.04 1.90 1.74 1xpiB1 ARG 299 HB3 -0.06 -0.02 0.09 -0.04 1.80 1.78 1xpiB1 ARG 299 HG2 -0.02 -0.02 -0.25 -0.04 1.67 1.34 1xpiB1 ARG 299 HG3 -0.02 0.07 -0.10 -0.04 1.67 1.58 1xpiB1 ARG 299 HD2 -0.03 -0.00 -0.09 -0.04 3.22 3.07 1xpiB1 ARG 299 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.06 1xpiB1 ILE 300 H 0.03 0.68 0.29 -0.55 8.25 8.70 1xpiB1 ILE 300 HA 0.02 0.20 0.98 -0.75 4.18 4.61 1xpiB1 ILE 300 HB 0.11 -0.05 0.03 -0.04 1.89 1.94 1xpiB1 ILE 300 HG12 0.06 -0.06 -0.31 -0.04 1.49 1.15 1xpiB1 ILE 300 HG13 0.21 -0.05 -0.15 -0.04 1.21 1.18 1xpiB1 ILE 300 HG23 0.08 0.03 -0.16 -0.04 0.93 0.84 1xpiB1 ILE 300 HD13 -0.05 0.03 -0.15 -0.04 0.88 0.67 1xpiB1 GLU 301 H 0.03 0.21 0.20 -0.55 8.60 8.49 1xpiB1 GLU 301 HA 0.02 0.28 1.08 -0.75 4.29 4.92 1xpiB1 GLU 301 HB2 0.03 -0.03 0.10 -0.04 2.09 2.14 1xpiB1 GLU 301 HB3 0.04 0.04 -0.04 -0.04 1.99 1.98 1xpiB1 GLU 301 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 1xpiB1 GLU 301 HG3 0.01 -0.03 -0.18 -0.04 2.34 2.09 1xpiB1 ALA 302 H 0.04 0.72 0.28 -0.55 8.40 8.89 1xpiB1 ALA 302 HA 0.06 0.22 0.93 -0.75 4.34 4.79 1xpiB1 ALA 302 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1xpiB1 PRO 303 HA 0.02 -0.04 0.47 -0.51 4.44 4.39 1xpiB1 PRO 303 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1xpiB1 PRO 303 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 1xpiB1 PRO 303 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 1xpiB1 PRO 303 HG3 0.03 0.02 0.02 -0.04 2.03 2.06 1xpiB1 PRO 303 HD2 0.06 0.11 0.18 -0.04 3.68 3.99 1xpiB1 PRO 303 HD3 0.05 0.29 0.09 -0.04 3.65 4.04 1xpiB1 MET 304 H -0.14 0.06 0.14 -0.55 8.47 7.99 1xpiB1 MET 304 HA -0.77 0.04 0.57 -0.75 4.52 3.61 1xpiB1 MET 304 HB2 -0.16 0.01 0.07 -0.04 2.15 2.03 1xpiB1 MET 304 HB3 -0.26 -0.04 0.02 -0.04 2.03 1.71 1xpiB1 MET 304 HG2 -0.72 -0.02 0.02 -0.04 2.63 1.86 1xpiB1 MET 304 HG3 -0.35 0.06 0.03 -0.04 2.56 2.26 1xpiB1 MET 304 HE3 0.05 0.01 -0.05 -0.04 2.10 2.07 1xpiB1 ASP 305 H -0.22 0.03 0.12 -0.55 8.40 7.78 1xpiB1 ASP 305 HA -0.07 0.27 0.56 -0.75 4.63 4.64 1xpiB1 ASP 305 HB2 -0.06 -0.01 0.17 -0.04 2.71 2.77 1xpiB1 ASP 305 HB3 -0.06 0.14 0.09 -0.04 2.70 2.83 1xpiB1 GLU 306 H -0.06 0.23 0.13 -0.55 8.60 8.35 1xpiB1 GLU 306 HA -0.05 0.12 0.43 -0.75 4.29 4.03 1xpiB1 GLU 306 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.11 1xpiB1 GLU 306 HB3 -0.04 0.05 0.00 -0.04 1.99 1.97 1xpiB1 GLU 306 HG2 -0.03 0.01 0.06 -0.04 2.34 2.35 1xpiB1 GLU 306 HG3 -0.02 0.08 0.03 -0.04 2.34 2.38 1xpiB1 GLY 307 H -0.08 0.10 -0.11 -0.55 8.43 7.80 1xpiB1 GLY 307 HA2 -0.07 0.15 0.40 -0.51 4.01 3.98 1xpiB1 GLY 307 HA3 -0.10 0.05 0.23 -0.51 4.01 3.68 1xpiB1 LEU 308 H -0.17 0.05 -0.36 -0.55 8.37 7.34 1xpiB1 LEU 308 HA -0.24 0.05 0.32 -0.75 4.35 3.73 1xpiB1 LEU 308 HB2 -0.29 0.06 0.04 -0.04 1.64 1.40 1xpiB1 LEU 308 HB3 -0.53 0.03 -0.08 -0.04 1.64 1.02 1xpiB1 LEU 308 HG -0.36 -0.07 0.01 -0.04 1.64 1.17 1xpiB1 LEU 308 HD13 -0.51 -0.00 -0.03 -0.04 0.93 0.35 1xpiB1 LEU 308 HD23 -1.22 0.02 -0.06 -0.04 0.89 -0.41 1xpiB1 LYS 309 H -0.08 0.48 -0.14 -0.55 8.42 8.12 1xpiB1 LYS 309 HA 0.03 0.00 0.48 -0.75 4.32 4.08 1xpiB1 LYS 309 HB2 -0.04 0.04 0.11 -0.04 1.87 1.95 1xpiB1 LYS 309 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 1xpiB1 LYS 309 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.38 1xpiB1 LYS 309 HG3 -0.05 0.02 -0.09 -0.04 1.46 1.30 1xpiB1 LYS 309 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 1xpiB1 LYS 309 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1xpiB1 LYS 309 HE2 -0.05 0.10 -0.29 -0.04 2.99 2.72 1xpiB1 LYS 309 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.79 1xpiB1 ARG 310 H -0.03 0.81 -0.04 -0.55 8.46 8.65 1xpiB1 ARG 310 HA -0.01 -0.03 0.33 -0.75 4.34 3.88 1xpiB1 CYS 311 H -0.01 0.49 -0.14 -0.55 8.50 8.29 1xpiB1 CYS 311 HA -0.02 0.05 0.49 -0.75 4.58 4.35 1xpiB1 CYS 311 HB2 0.01 -0.06 0.04 -0.04 2.97 2.92 1xpiB1 CYS 311 HB3 0.13 0.13 0.12 -0.04 2.97 3.31 1xpiB1 LEU 312 H 0.06 0.48 -0.16 -0.55 8.37 8.20 1xpiB1 LEU 312 HA -0.25 -0.01 0.42 -0.75 4.35 3.76 1xpiB1 LEU 312 HB2 0.07 0.11 0.15 -0.04 1.64 1.93 1xpiB1 LEU 312 HB3 0.06 -0.02 -0.08 -0.04 1.64 1.56 1xpiB1 LEU 312 HG 0.35 0.13 -0.02 -0.04 1.64 2.06 1xpiB1 LEU 312 HD13 0.19 -0.02 -0.09 -0.04 0.93 0.97 1xpiB1 LEU 312 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.56 1xpiB1 GLN 313 H -0.01 0.58 0.01 -0.55 8.47 8.50 1xpiB1 GLN 313 HA -0.01 -0.02 0.57 -0.75 4.36 4.15 1xpiB1 GLN 313 HB2 -0.01 0.16 0.13 -0.04 2.15 2.39 1xpiB1 GLN 313 HB3 -0.00 -0.06 0.05 -0.04 2.02 1.96 1xpiB1 GLN 313 HG2 0.01 -0.06 0.01 -0.04 2.40 2.33 1xpiB1 GLN 313 HG3 0.01 0.07 0.07 -0.04 2.39 2.49 1xpiB1 GLN 313 HE21 -0.00 -0.04 -0.10 -0.04 6.97 6.79 1xpiB1 GLN 313 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.56 1xpiB1 LYS 314 H -0.04 0.64 -0.07 -0.55 8.42 8.39 1xpiB1 LYS 314 HA -0.02 -0.03 0.38 -0.75 4.32 3.90 1xpiB1 LYS 314 HB2 -0.05 0.03 0.14 -0.04 1.87 1.96 1xpiB1 LYS 314 HB3 -0.01 0.06 -0.05 -0.04 1.79 1.75 1xpiB1 LYS 314 HG2 -0.02 0.23 0.06 -0.04 1.46 1.69 1xpiB1 LYS 314 HG3 -0.02 -0.08 0.05 -0.04 1.46 1.38 1xpiB1 LYS 314 HD2 -0.00 0.27 0.01 -0.04 1.69 1.93 1xpiB1 LYS 314 HD3 -0.01 -0.09 0.02 -0.04 1.68 1.56 1xpiB1 LYS 314 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 1xpiB1 LYS 314 HE3 -0.01 -0.07 -0.00 -0.04 2.99 2.87 1xpiB1 LEU 315 H -0.20 0.47 -0.11 -0.55 8.37 7.98 1xpiB1 LEU 315 HA -0.15 0.08 0.50 -0.75 4.35 4.03 1xpiB1 LEU 315 HB2 -1.03 0.05 0.03 -0.04 1.64 0.65 1xpiB1 LEU 315 HB3 -0.58 -0.15 0.05 -0.04 1.64 0.92 1xpiB1 LEU 315 HG -0.26 0.29 0.06 -0.04 1.64 1.69 1xpiB1 LEU 315 HD13 -0.39 -0.06 -0.10 -0.04 0.93 0.34 1xpiB1 LEU 315 HD23 -0.19 -0.03 -0.05 -0.04 0.89 0.58 1xpiB1 ARG 316 H -0.16 0.50 -0.13 -0.55 8.46 8.12 1xpiB1 ARG 316 HA 0.20 -0.02 0.54 -0.75 4.34 4.31 1xpiB1 ARG 316 HB2 0.09 0.06 0.14 -0.04 1.90 2.15 1xpiB1 ARG 316 HB3 0.03 0.01 0.19 -0.04 1.80 1.98 1xpiB1 ARG 316 HG2 0.07 -0.01 -0.07 -0.04 1.67 1.61 1xpiB1 ARG 316 HG3 0.15 -0.02 0.07 -0.04 1.67 1.82 1xpiB1 ARG 316 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 1xpiB1 ARG 316 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 1xpiB1 ASN 317 H -0.01 0.53 -0.16 -0.55 8.53 8.35 1xpiB1 ASN 317 HA 0.02 0.13 0.53 -0.75 4.76 4.69 1xpiB1 ASN 317 HB2 0.01 0.06 0.06 -0.04 2.88 2.97 1xpiB1 ASN 317 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 1xpiB1 ASN 317 HD21 0.03 -0.04 -0.12 -0.04 7.03 6.86 1xpiB1 ASN 317 HD22 0.03 0.11 -0.34 -0.04 7.74 7.50