============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 9 1.040 11.276 57.210 60.321 -99.200 -91.000 TRP6 9 1.020 10.823 59.517 60.494 -99.200 -91.000 TYR 16 0.840 7.785 59.925 48.569 -99.200 -91.000 TYR 21 0.840 10.654 67.713 40.742 -99.200 -91.000 PHE 38 1.000 10.930 57.296 50.213 -99.200 -91.000 TRP 41 1.040 15.143 51.304 51.729 -99.200 -91.000 TRP6 41 1.020 16.781 50.029 52.862 -99.200 -91.000 PHE 49 1.000 8.830 54.422 52.922 -99.200 -91.000 PHE 63 1.000 17.627 66.239 43.093 -99.200 -91.000 TYR 64 0.840 18.317 71.897 49.594 -99.200 -91.000 HIS 68 0.900 22.846 71.440 51.886 -99.200 -91.000 PHE 74 1.000 24.854 67.656 49.553 -99.200 -91.000 HIS 83 0.900 23.828 66.014 53.612 -99.200 -91.000 PHE 85 1.000 20.408 65.970 58.220 -99.200 -91.000 HIS 96 0.900 19.184 68.129 53.046 -99.200 -91.000 PHE 97 1.000 18.948 62.443 46.993 -99.200 -91.000 TRP 103 1.040 22.032 64.247 40.883 -99.200 -91.000 TRP6 103 1.020 22.661 62.562 42.411 -99.200 -91.000 TYR 110 0.840 28.588 59.922 41.136 -99.200 -91.000 PHE 113 1.000 16.458 52.063 42.248 -99.200 -91.000 HIS 118 0.900 24.257 54.475 51.051 -99.200 -91.000 PHE 120 1.000 14.660 58.021 49.771 -99.200 -91.000 HIS 122 0.900 23.128 56.474 55.676 -99.200 -91.000 HIS 128 0.900 27.814 54.618 55.459 -99.200 -91.000 TYR 137 0.840 31.516 48.672 50.949 -99.200 -91.000 TYR 140 0.840 27.127 55.237 42.248 -99.200 -91.000 PHE 142 1.000 24.200 50.637 36.746 -99.200 -91.000 TYR 148 0.840 19.213 47.070 43.663 -99.200 -91.000 TYR 162 0.840 11.672 50.844 60.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i76A1 MET 80 HA 0.05 0.07 -0.03 -0.75 4.52 3.87 1i76A1 MET 80 HB2 0.05 0.03 -0.11 -0.04 2.15 2.07 1i76A1 MET 80 HB3 0.07 -0.01 0.00 -0.04 2.03 2.05 1i76A1 MET 80 HG2 0.08 -0.10 -0.03 -0.04 2.63 2.54 1i76A1 MET 80 HG3 0.05 -0.03 0.01 -0.04 2.56 2.56 1i76A1 MET 80 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 1i76A1 LEU 81 H 0.01 0.12 0.10 -0.55 8.37 8.04 1i76A1 LEU 81 HA -0.01 0.24 1.13 -0.75 4.35 4.96 1i76A1 LEU 81 HB2 -0.02 -0.11 0.11 -0.04 1.64 1.58 1i76A1 LEU 81 HB3 -0.04 0.10 0.02 -0.04 1.64 1.69 1i76A1 LEU 81 HG -0.05 0.15 0.05 -0.04 1.64 1.75 1i76A1 LEU 81 HD13 0.00 0.03 -0.21 -0.04 0.93 0.71 1i76A1 LEU 81 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1i76A1 THR 82 H -0.04 0.72 0.21 -0.55 8.28 8.63 1i76A1 THR 82 HA -0.04 0.02 0.49 -0.75 4.39 4.11 1i76A1 THR 82 HB -0.06 0.07 0.06 -0.04 4.32 4.34 1i76A1 THR 82 HG23 -0.07 -0.00 -0.00 -0.04 1.22 1.10 1i76A1 PRO 83 HA -0.03 -0.02 0.52 -0.51 4.44 4.40 1i76A1 PRO 83 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 1i76A1 PRO 83 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.06 1i76A1 PRO 83 HG2 -0.05 0.02 0.11 -0.04 2.03 2.08 1i76A1 PRO 83 HG3 -0.04 0.01 0.10 -0.04 2.03 2.07 1i76A1 PRO 83 HD2 -0.05 0.07 0.25 -0.04 3.68 3.91 1i76A1 PRO 83 HD3 -0.03 0.16 0.19 -0.04 3.65 3.93 1i76A1 GLY 84 H -0.03 0.10 0.19 -0.55 8.43 8.14 1i76A1 GLY 84 HA2 -0.04 -0.06 0.35 -0.51 4.01 3.76 1i76A1 GLY 84 HA3 -0.05 0.11 0.60 -0.51 4.01 4.17 1i76A1 ASN 85 H -0.05 0.36 -0.28 -0.55 8.53 8.01 1i76A1 ASN 85 HA -0.07 0.13 0.24 -0.75 4.76 4.31 1i76A1 ASN 85 HB2 -0.05 0.06 -0.16 -0.04 2.88 2.68 1i76A1 ASN 85 HB3 -0.07 0.03 0.10 -0.04 2.79 2.81 1i76A1 ASN 85 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 1i76A1 ASN 85 HD22 -0.04 0.02 -0.12 -0.04 7.74 7.57 1i76A1 PRO 86 HA -0.12 0.01 0.35 -0.51 4.44 4.17 1i76A1 PRO 86 HB2 -0.19 0.08 0.01 -0.04 2.28 2.14 1i76A1 PRO 86 HB3 -0.12 -0.03 0.05 -0.04 2.02 1.87 1i76A1 PRO 86 HG2 -0.10 0.01 0.10 -0.04 2.03 1.99 1i76A1 PRO 86 HG3 -0.09 -0.03 0.01 -0.04 2.03 1.88 1i76A1 PRO 86 HD2 -0.07 0.10 -0.04 -0.04 3.68 3.62 1i76A1 PRO 86 HD3 -0.07 0.19 -0.36 -0.04 3.65 3.37 1i76A1 LYS 87 H -0.14 0.16 0.23 -0.55 8.42 8.12 1i76A1 LYS 87 HA -0.10 0.19 0.40 -0.75 4.32 4.05 1i76A1 LYS 87 HB2 -0.22 0.01 0.14 -0.04 1.87 1.75 1i76A1 LYS 87 HB3 -0.20 0.11 -0.03 -0.04 1.79 1.63 1i76A1 LYS 87 HG2 -0.09 -0.02 0.02 -0.04 1.46 1.34 1i76A1 LYS 87 HG3 -0.01 -0.03 -0.28 -0.04 1.46 1.10 1i76A1 LYS 87 HD2 -0.26 0.08 0.02 -0.04 1.69 1.50 1i76A1 LYS 87 HD3 -0.09 -0.11 0.01 -0.04 1.68 1.45 1i76A1 LYS 87 HE2 0.04 -0.09 -0.03 -0.04 2.99 2.87 1i76A1 LYS 87 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 1i76A1 TRP 88 H 0.42 0.22 0.12 -0.55 7.97 8.18 1i76A1 TRP 88 HA 0.07 -0.02 0.65 -0.75 4.62 4.56 1i76A1 TRP 88 HB2 0.13 0.07 0.14 -0.04 3.23 3.53 1i76A1 TRP 88 HB3 0.04 -0.03 0.10 -0.04 3.23 3.29 1i76A1 TRP 88 HD1 0.12 0.06 0.12 -0.04 7.22 7.48 1i76A1 TRP 88 HE1 0.07 0.42 0.13 -0.04 10.20 10.78 1i76A1 TRP 88 HE3 0.03 -0.11 0.04 -0.04 7.59 7.51 1i76A1 TRP 88 HZ2 0.06 0.10 -0.05 -0.04 7.44 7.51 1i76A1 TRP 88 HZ3 0.02 -0.06 -0.04 -0.04 7.13 7.01 1i76A1 TRP 88 HH2 0.04 0.35 -0.07 -0.04 7.19 7.47 1i76A1 GLU 89 H 0.27 0.05 0.19 -0.55 8.60 8.56 1i76A1 GLU 89 HA 0.13 0.21 0.60 -0.75 4.29 4.47 1i76A1 GLU 89 HB2 0.11 -0.07 0.14 -0.04 2.09 2.23 1i76A1 GLU 89 HB3 0.07 -0.03 0.05 -0.04 1.99 2.04 1i76A1 GLU 89 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 1i76A1 GLU 89 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 1i76A1 ARG 90 H 0.21 0.06 -0.05 -0.55 8.46 8.12 1i76A1 ARG 90 HA 0.05 0.20 0.88 -0.75 4.34 4.71 1i76A1 ARG 90 HB2 -0.03 0.00 -0.12 -0.04 1.90 1.71 1i76A1 ARG 90 HB3 -0.00 -0.03 0.11 -0.04 1.80 1.84 1i76A1 ARG 90 HG2 0.03 0.00 -0.04 -0.04 1.67 1.62 1i76A1 ARG 90 HG3 0.09 -0.13 -0.08 -0.04 1.67 1.51 1i76A1 ARG 90 HD2 -0.01 0.09 -0.00 -0.04 3.22 3.25 1i76A1 ARG 90 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1i76A1 THR 91 H -0.04 0.07 0.13 -0.55 8.28 7.89 1i76A1 THR 91 HA -0.17 0.31 0.79 -0.75 4.39 4.56 1i76A1 THR 91 HB -0.15 0.05 -0.08 -0.04 4.32 4.10 1i76A1 THR 91 HG23 0.02 0.03 -0.17 -0.04 1.22 1.05 1i76A1 ASN 92 H -0.13 -0.00 0.02 -0.55 8.53 7.87 1i76A1 ASN 92 HA -0.28 0.39 1.06 -0.75 4.76 5.17 1i76A1 ASN 92 HB2 -0.13 0.01 0.07 -0.04 2.88 2.79 1i76A1 ASN 92 HB3 -0.11 -0.08 0.18 -0.04 2.79 2.75 1i76A1 ASN 92 HD21 -0.08 -0.02 -0.08 -0.04 7.03 6.81 1i76A1 ASN 92 HD22 -0.08 -0.03 -0.01 -0.04 7.74 7.58 1i76A1 LEU 93 H -0.42 0.65 0.28 -0.55 8.37 8.33 1i76A1 LEU 93 HA -0.30 0.08 0.90 -0.75 4.35 4.28 1i76A1 LEU 93 HB2 -0.37 -0.00 -0.00 -0.04 1.64 1.23 1i76A1 LEU 93 HB3 -0.54 0.01 0.03 -0.04 1.64 1.10 1i76A1 LEU 93 HG -0.51 -0.02 -0.38 -0.04 1.64 0.70 1i76A1 LEU 93 HD13 -0.91 0.02 -0.05 -0.04 0.93 -0.05 1i76A1 LEU 93 HD23 -0.69 0.03 -0.11 -0.04 0.89 0.09 1i76A1 THR 94 H -0.20 0.07 0.24 -0.55 8.28 7.84 1i76A1 THR 94 HA -0.12 0.30 1.21 -0.75 4.39 5.02 1i76A1 THR 94 HB -0.13 0.11 0.16 -0.04 4.32 4.42 1i76A1 THR 94 HG23 -0.10 0.01 -0.05 -0.04 1.22 1.03 1i76A1 TYR 95 H -0.23 0.55 0.32 -0.55 8.29 8.39 1i76A1 TYR 95 HA -0.08 0.25 0.84 -0.75 4.56 4.81 1i76A1 TYR 95 HB2 -0.04 0.12 0.05 -0.04 3.06 3.15 1i76A1 TYR 95 HB3 -0.43 0.02 -0.21 -0.04 2.98 2.32 1i76A1 TYR 95 HD2 -0.23 0.00 -0.33 -0.04 7.15 6.56 1i76A1 TYR 95 HE2 -0.02 -0.00 -0.19 -0.04 6.85 6.60 1i76A1 ARG 96 H 0.17 0.65 0.31 -0.55 8.46 9.03 1i76A1 ARG 96 HA -0.03 0.19 0.87 -0.75 4.34 4.62 1i76A1 ARG 96 HB2 -0.01 -0.00 -0.29 -0.04 1.90 1.55 1i76A1 ARG 96 HB3 0.05 -0.07 -0.03 -0.04 1.80 1.72 1i76A1 ARG 96 HG2 0.01 0.03 -0.12 -0.04 1.67 1.56 1i76A1 ARG 96 HG3 -0.00 -0.02 -0.35 -0.04 1.67 1.26 1i76A1 ARG 96 HD2 0.04 -0.12 -0.35 -0.04 3.22 2.75 1i76A1 ARG 96 HD3 0.03 0.19 -0.28 -0.04 3.22 3.11 1i76A1 ILE 97 H 0.06 0.20 0.12 -0.55 8.25 8.08 1i76A1 ILE 97 HA 0.01 0.14 0.88 -0.75 4.18 4.47 1i76A1 ILE 97 HB -0.03 -0.01 0.17 -0.04 1.89 1.98 1i76A1 ILE 97 HG12 0.12 0.04 -0.06 -0.04 1.49 1.55 1i76A1 ILE 97 HG13 0.28 -0.04 -0.06 -0.04 1.21 1.34 1i76A1 ILE 97 HG23 -0.41 -0.02 -0.07 -0.04 0.93 0.39 1i76A1 ILE 97 HD13 0.18 -0.01 -0.06 -0.04 0.88 0.95 1i76A1 ARG 98 H -0.03 0.83 0.40 -0.55 8.46 9.11 1i76A1 ARG 98 HA 0.01 0.09 0.46 -0.75 4.34 4.15 1i76A1 ARG 98 HB2 -0.00 -0.01 0.13 -0.04 1.90 1.97 1i76A1 ARG 98 HB3 0.06 -0.05 0.03 -0.04 1.80 1.80 1i76A1 ARG 98 HG2 0.06 -0.02 -0.07 -0.04 1.67 1.60 1i76A1 ARG 98 HG3 0.07 0.09 0.05 -0.04 1.67 1.83 1i76A1 ARG 98 HD2 0.13 -0.00 -0.07 -0.04 3.22 3.24 1i76A1 ARG 98 HD3 0.15 -0.01 -0.10 -0.04 3.22 3.21 1i76A1 ASN 99 H -0.14 0.25 0.13 -0.55 8.53 8.23 1i76A1 ASN 99 HA 0.04 0.11 0.47 -0.75 4.76 4.63 1i76A1 ASN 99 HB2 0.08 -0.06 0.24 -0.04 2.88 3.10 1i76A1 ASN 99 HB3 0.06 0.15 0.03 -0.04 2.79 2.99 1i76A1 ASN 99 HD21 -0.12 0.32 0.12 -0.04 7.03 7.31 1i76A1 ASN 99 HD22 0.10 -0.01 0.05 -0.04 7.74 7.83 1i76A1 TYR 100 H 0.12 0.21 0.19 -0.55 8.29 8.25 1i76A1 TYR 100 HA -0.12 0.16 0.78 -0.75 4.56 4.63 1i76A1 TYR 100 HB2 -0.07 0.01 -0.00 -0.04 3.06 2.96 1i76A1 TYR 100 HB3 -0.14 0.06 0.06 -0.04 2.98 2.91 1i76A1 TYR 100 HD2 -0.01 -0.02 -0.08 -0.04 7.15 7.00 1i76A1 TYR 100 HE2 0.03 0.04 -0.06 -0.04 6.85 6.83 1i76A1 THR 101 H -0.51 0.16 0.14 -0.55 8.28 7.52 1i76A1 THR 101 HA -0.32 0.29 0.83 -0.75 4.39 4.44 1i76A1 THR 101 HB -1.18 0.07 0.08 -0.04 4.32 3.25 1i76A1 THR 101 HG23 -0.46 -0.04 0.02 -0.04 1.22 0.71 1i76A1 PRO 102 HA -0.04 0.11 0.46 -0.51 4.44 4.46 1i76A1 PRO 102 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.23 1i76A1 PRO 102 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1i76A1 PRO 102 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 1i76A1 PRO 102 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 1i76A1 PRO 102 HD2 -0.02 0.16 0.20 -0.04 3.68 3.98 1i76A1 PRO 102 HD3 -0.05 0.21 0.12 -0.04 3.65 3.89 1i76A1 GLN 103 H -0.01 0.05 -0.46 -0.55 8.47 7.50 1i76A1 GLN 103 HA 0.01 0.10 0.46 -0.75 4.36 4.17 1i76A1 GLN 103 HB2 0.09 -0.02 -0.01 -0.04 2.15 2.18 1i76A1 GLN 103 HB3 0.05 0.04 0.12 -0.04 2.02 2.18 1i76A1 GLN 103 HG2 0.02 0.02 -0.01 -0.04 2.40 2.38 1i76A1 GLN 103 HG3 0.04 -0.05 0.04 -0.04 2.39 2.37 1i76A1 GLN 103 HE21 0.02 0.72 0.33 -0.04 6.97 8.00 1i76A1 GLN 103 HE22 0.15 -0.06 0.09 -0.04 7.69 7.83 1i76A1 LEU 104 H -0.02 0.31 -0.28 -0.55 8.37 7.83 1i76A1 LEU 104 HA 0.01 0.11 0.64 -0.75 4.35 4.36 1i76A1 LEU 104 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.57 1i76A1 LEU 104 HB3 0.02 -0.09 0.01 -0.04 1.64 1.54 1i76A1 LEU 104 HG 0.08 0.16 -0.39 -0.04 1.64 1.46 1i76A1 LEU 104 HD13 0.08 -0.02 -0.28 -0.04 0.93 0.67 1i76A1 LEU 104 HD23 0.06 -0.04 0.01 -0.04 0.89 0.88 1i76A1 SER 105 H -0.01 0.08 0.09 -0.55 8.46 8.08 1i76A1 SER 105 HA -0.05 0.23 0.71 -0.75 4.49 4.62 1i76A1 SER 105 HB2 -0.04 0.01 0.15 -0.04 3.95 4.03 1i76A1 SER 105 HB3 -0.02 0.13 0.14 -0.04 3.93 4.14 1i76A1 GLU 106 H -0.13 0.21 0.16 -0.55 8.60 8.30 1i76A1 GLU 106 HA -0.20 0.13 0.39 -0.75 4.29 3.85 1i76A1 GLU 106 HB2 -0.22 -0.03 0.16 -0.04 2.09 1.96 1i76A1 GLU 106 HB3 -0.42 0.07 0.03 -0.04 1.99 1.62 1i76A1 GLU 106 HG2 -1.27 0.02 0.03 -0.04 2.34 1.08 1i76A1 GLU 106 HG3 -0.36 -0.00 0.09 -0.04 2.34 2.02 1i76A1 ALA 107 H -0.04 0.10 -0.12 -0.55 8.40 7.79 1i76A1 ALA 107 HA 0.03 0.12 0.31 -0.75 4.34 4.04 1i76A1 ALA 107 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1i76A1 GLU 108 H 0.01 0.04 -0.38 -0.55 8.60 7.73 1i76A1 GLU 108 HA 0.03 0.08 0.42 -0.75 4.29 4.07 1i76A1 GLU 108 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1i76A1 GLU 108 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 1i76A1 GLU 108 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 1i76A1 GLU 108 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1i76A1 VAL 109 H 0.06 0.50 -0.19 -0.55 8.24 8.06 1i76A1 VAL 109 HA 0.04 0.01 0.46 -0.75 4.13 3.89 1i76A1 VAL 109 HB 0.28 0.12 0.14 -0.04 2.12 2.63 1i76A1 VAL 109 HG13 0.10 0.00 -0.14 -0.04 0.97 0.90 1i76A1 VAL 109 HG23 -0.00 -0.00 -0.02 -0.04 0.95 0.89 1i76A1 GLU 110 H 0.16 0.63 -0.03 -0.55 8.60 8.80 1i76A1 GLU 110 HA 0.17 0.03 0.43 -0.75 4.29 4.17 1i76A1 GLU 110 HB2 0.11 0.04 0.14 -0.04 2.09 2.34 1i76A1 GLU 110 HB3 0.14 -0.01 0.01 -0.04 1.99 2.08 1i76A1 GLU 110 HG2 0.22 0.00 0.02 -0.04 2.34 2.54 1i76A1 GLU 110 HG3 0.34 0.02 0.05 -0.04 2.34 2.71 1i76A1 ARG 111 H 0.08 0.54 -0.22 -0.55 8.46 8.30 1i76A1 ARG 111 HA 0.08 0.03 0.43 -0.75 4.34 4.13 1i76A1 ARG 111 HB2 0.04 0.02 0.09 -0.04 1.90 2.01 1i76A1 ARG 111 HB3 0.04 0.04 0.15 -0.04 1.80 1.99 1i76A1 ARG 111 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1i76A1 ARG 111 HG3 -0.01 -0.01 -0.22 -0.04 1.67 1.39 1i76A1 ARG 111 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 1i76A1 ARG 111 HD3 0.04 -0.07 0.11 -0.04 3.22 3.25 1i76A1 ALA 112 H 0.07 0.56 -0.06 -0.55 8.40 8.43 1i76A1 ALA 112 HA 0.14 -0.01 0.51 -0.75 4.34 4.22 1i76A1 ALA 112 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 1i76A1 ILE 113 H 0.08 0.55 -0.23 -0.55 8.25 8.09 1i76A1 ILE 113 HA 0.05 0.03 0.39 -0.75 4.18 3.90 1i76A1 ILE 113 HB 0.13 0.09 0.09 -0.04 1.89 2.16 1i76A1 ILE 113 HG12 -0.04 0.18 0.01 -0.04 1.49 1.61 1i76A1 ILE 113 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.05 1i76A1 ILE 113 HG23 0.08 -0.00 -0.21 -0.04 0.93 0.75 1i76A1 ILE 113 HD13 -0.25 -0.01 -0.12 -0.04 0.88 0.45 1i76A1 LYS 114 H 0.17 0.66 -0.01 -0.55 8.42 8.68 1i76A1 LYS 114 HA 0.26 0.01 0.46 -0.75 4.32 4.29 1i76A1 LYS 114 HB2 0.21 0.01 0.12 -0.04 1.87 2.17 1i76A1 LYS 114 HB3 0.14 0.04 0.18 -0.04 1.79 2.11 1i76A1 LYS 114 HG2 0.14 0.01 -0.25 -0.04 1.46 1.31 1i76A1 LYS 114 HG3 0.19 -0.01 0.01 -0.04 1.46 1.61 1i76A1 LYS 114 HD2 0.11 -0.02 -0.02 -0.04 1.69 1.72 1i76A1 LYS 114 HD3 0.09 -0.02 -0.03 -0.04 1.68 1.68 1i76A1 LYS 114 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.96 1i76A1 LYS 114 HE3 0.09 0.02 -0.04 -0.04 2.99 3.01 1i76A1 ASP 115 H 0.14 0.62 -0.19 -0.55 8.40 8.42 1i76A1 ASP 115 HA 0.14 0.03 0.41 -0.75 4.63 4.46 1i76A1 ASP 115 HB2 0.01 0.08 0.13 -0.04 2.71 2.89 1i76A1 ASP 115 HB3 -0.07 -0.02 0.01 -0.04 2.70 2.59 1i76A1 ALA 116 H 0.27 0.44 -0.25 -0.55 8.40 8.31 1i76A1 ALA 116 HA 0.13 -0.00 0.43 -0.75 4.34 4.15 1i76A1 ALA 116 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 1i76A1 PHE 117 H 0.12 0.54 -0.14 -0.55 8.34 8.30 1i76A1 PHE 117 HA -0.04 0.06 0.42 -0.75 4.62 4.31 1i76A1 PHE 117 HB2 -0.21 0.10 0.12 -0.04 3.15 3.12 1i76A1 PHE 117 HB3 -0.49 -0.05 -0.08 -0.04 3.06 2.40 1i76A1 PHE 117 HD2 -1.34 0.02 -0.10 -0.04 7.28 5.81 1i76A1 PHE 117 HE2 -1.29 0.00 -0.13 -0.04 7.38 5.92 1i76A1 PHE 117 HZ -1.08 0.04 -0.12 -0.04 7.32 6.11 1i76A1 GLU 118 H 0.24 0.50 -0.20 -0.55 8.60 8.59 1i76A1 GLU 118 HA 0.25 -0.01 0.41 -0.75 4.29 4.19 1i76A1 GLU 118 HB2 0.17 0.05 0.12 -0.04 2.09 2.38 1i76A1 GLU 118 HB3 0.15 0.10 0.11 -0.04 1.99 2.30 1i76A1 GLU 118 HG2 0.09 -0.03 -0.01 -0.04 2.34 2.35 1i76A1 GLU 118 HG3 0.10 -0.01 -0.05 -0.04 2.34 2.34 1i76A1 LEU 119 H 0.14 0.44 -0.34 -0.55 8.37 8.06 1i76A1 LEU 119 HA -0.01 -0.01 0.36 -0.75 4.35 3.94 1i76A1 LEU 119 HB2 -0.32 0.22 0.08 -0.04 1.64 1.57 1i76A1 LEU 119 HB3 -0.44 -0.12 -0.09 -0.04 1.64 0.95 1i76A1 LEU 119 HG 0.24 0.23 0.07 -0.04 1.64 2.14 1i76A1 LEU 119 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 1i76A1 LEU 119 HD23 0.17 -0.06 -0.13 -0.04 0.89 0.83 1i76A1 TRP 120 H 0.23 0.34 -0.30 -0.55 7.97 7.69 1i76A1 TRP 120 HA 0.12 0.04 0.53 -0.75 4.62 4.56 1i76A1 TRP 120 HB2 0.25 0.12 0.07 -0.04 3.23 3.64 1i76A1 TRP 120 HB3 0.22 0.00 -0.04 -0.04 3.23 3.37 1i76A1 TRP 120 HD1 0.06 0.09 0.00 -0.04 7.22 7.33 1i76A1 TRP 120 HE1 0.01 0.26 0.06 -0.04 10.20 10.49 1i76A1 TRP 120 HE3 0.12 0.03 -0.03 -0.04 7.59 7.67 1i76A1 TRP 120 HZ2 -0.04 0.06 -0.04 -0.04 7.44 7.38 1i76A1 TRP 120 HZ3 0.07 0.08 -0.02 -0.04 7.13 7.22 1i76A1 TRP 120 HH2 0.00 -0.08 -0.02 -0.04 7.19 7.05 1i76A1 SER 121 H 0.43 0.41 -0.06 -0.55 8.46 8.69 1i76A1 SER 121 HA 0.20 0.09 0.35 -0.75 4.49 4.37 1i76A1 SER 121 HB2 0.14 0.16 0.10 -0.04 3.95 4.30 1i76A1 SER 121 HB3 0.49 -0.07 -0.01 -0.04 3.93 4.31 1i76A1 VAL 122 H 0.13 0.45 -0.24 -0.55 8.24 8.03 1i76A1 VAL 122 HA 0.06 0.09 0.47 -0.75 4.13 4.00 1i76A1 VAL 122 HB 0.03 -0.08 0.16 -0.04 2.12 2.19 1i76A1 VAL 122 HG13 0.06 0.01 0.03 -0.04 0.97 1.03 1i76A1 VAL 122 HG23 0.02 0.03 -0.01 -0.04 0.95 0.94 1i76A1 ALA 123 H 0.13 0.36 -0.61 -0.55 8.40 7.73 1i76A1 ALA 123 HA 0.06 0.09 0.80 -0.75 4.34 4.54 1i76A1 ALA 123 HB3 0.08 -0.02 0.09 -0.04 1.41 1.51 1i76A1 SER 124 H 0.10 0.50 -0.09 -0.55 8.46 8.42 1i76A1 SER 124 HA 0.11 0.25 0.60 -0.75 4.49 4.70 1i76A1 SER 124 HB2 0.12 -0.00 0.05 -0.04 3.95 4.08 1i76A1 SER 124 HB3 0.21 0.01 -0.35 -0.04 3.93 3.76 1i76A1 PRO 125 HA -0.00 0.15 0.75 -0.51 4.44 4.82 1i76A1 PRO 125 HB2 -0.01 -0.02 -0.07 -0.04 2.28 2.14 1i76A1 PRO 125 HB3 0.01 -0.05 0.10 -0.04 2.02 2.03 1i76A1 PRO 125 HG2 0.08 0.19 0.11 -0.04 2.03 2.36 1i76A1 PRO 125 HG3 0.05 -0.07 0.01 -0.04 2.03 1.98 1i76A1 PRO 125 HD2 0.09 0.09 0.12 -0.04 3.68 3.93 1i76A1 PRO 125 HD3 0.11 0.34 0.06 -0.04 3.65 4.11 1i76A1 LEU 126 H -0.09 0.08 -0.16 -0.55 8.37 7.65 1i76A1 LEU 126 HA -0.34 0.20 0.68 -0.75 4.35 4.13 1i76A1 LEU 126 HB2 -0.13 -0.03 -0.08 -0.04 1.64 1.36 1i76A1 LEU 126 HB3 -0.80 -0.02 -0.07 -0.04 1.64 0.70 1i76A1 LEU 126 HG -0.33 -0.03 0.04 -0.04 1.64 1.29 1i76A1 LEU 126 HD13 -0.23 0.01 -0.06 -0.04 0.93 0.61 1i76A1 LEU 126 HD23 -0.61 -0.01 0.04 -0.04 0.89 0.27 1i76A1 ILE 127 H -0.46 0.70 0.43 -0.55 8.25 8.37 1i76A1 ILE 127 HA -0.21 0.10 0.78 -0.75 4.18 4.09 1i76A1 ILE 127 HB -0.19 -0.08 0.13 -0.04 1.89 1.71 1i76A1 ILE 127 HG12 -0.07 0.03 -0.07 -0.04 1.49 1.34 1i76A1 ILE 127 HG13 -0.13 0.23 -0.38 -0.04 1.21 0.90 1i76A1 ILE 127 HG23 -0.08 -0.03 -0.13 -0.04 0.93 0.65 1i76A1 ILE 127 HD13 -0.06 -0.04 -0.03 -0.04 0.88 0.70 1i76A1 PHE 128 H -0.02 0.18 0.11 -0.55 8.34 8.05 1i76A1 PHE 128 HA -0.22 0.37 1.00 -0.75 4.62 5.02 1i76A1 PHE 128 HB2 -0.14 -0.04 0.05 -0.04 3.15 2.97 1i76A1 PHE 128 HB3 -0.47 -0.02 -0.09 -0.04 3.06 2.44 1i76A1 PHE 128 HD2 -0.28 -0.00 -0.16 -0.04 7.28 6.79 1i76A1 PHE 128 HE2 -0.06 0.04 -0.14 -0.04 7.38 7.18 1i76A1 PHE 128 HZ -0.02 0.05 -0.13 -0.04 7.32 7.19 1i76A1 THR 129 H -0.06 0.70 0.34 -0.55 8.28 8.71 1i76A1 THR 129 HA -0.06 0.10 0.88 -0.75 4.39 4.56 1i76A1 THR 129 HB -0.11 -0.02 0.02 -0.04 4.32 4.18 1i76A1 THR 129 HG23 -0.09 0.00 -0.15 -0.04 1.22 0.94 1i76A1 ARG 130 H -0.23 0.14 0.12 -0.55 8.46 7.94 1i76A1 ARG 130 HA -1.06 0.19 0.69 -0.75 4.34 3.41 1i76A1 ARG 130 HB2 -0.62 -0.02 0.06 -0.04 1.90 1.29 1i76A1 ARG 130 HB3 -0.23 -0.04 0.08 -0.04 1.80 1.57 1i76A1 ARG 130 HG2 -0.23 0.04 -0.28 -0.04 1.67 1.17 1i76A1 ARG 130 HG3 -0.55 0.02 0.01 -0.04 1.67 1.10 1i76A1 ARG 130 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.20 1i76A1 ARG 130 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.07 1i76A1 ILE 131 H -0.31 0.71 0.44 -0.55 8.25 8.54 1i76A1 ILE 131 HA -0.10 0.12 0.84 -0.75 4.18 4.29 1i76A1 ILE 131 HB -0.06 -0.02 0.11 -0.04 1.89 1.87 1i76A1 ILE 131 HG12 -0.11 0.07 -0.13 -0.04 1.49 1.28 1i76A1 ILE 131 HG13 -0.05 -0.04 -0.38 -0.04 1.21 0.70 1i76A1 ILE 131 HG23 -0.10 0.02 -0.16 -0.04 0.93 0.65 1i76A1 ILE 131 HD13 -0.04 -0.00 -0.43 -0.04 0.88 0.37 1i76A1 SER 132 H -0.04 0.13 0.15 -0.55 8.46 8.15 1i76A1 SER 132 HA -0.01 0.14 0.61 -0.75 4.49 4.48 1i76A1 SER 132 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 1i76A1 SER 132 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 1i76A1 GLN 133 H -0.02 0.25 0.03 -0.55 8.47 8.18 1i76A1 GLN 133 HA 0.02 0.17 0.57 -0.75 4.36 4.36 1i76A1 GLN 133 HB2 0.00 -0.05 -0.07 -0.04 2.15 1.99 1i76A1 GLN 133 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 1i76A1 GLN 133 HG2 0.01 -0.06 -0.48 -0.04 2.40 1.83 1i76A1 GLN 133 HG3 0.01 -0.04 -0.06 -0.04 2.39 2.26 1i76A1 GLN 133 HE21 0.04 0.00 0.08 -0.04 6.97 7.05 1i76A1 GLN 133 HE22 0.02 -0.10 0.11 -0.04 7.69 7.69 1i76A1 GLY 134 H 0.01 0.11 0.09 -0.55 8.43 8.10 1i76A1 GLY 134 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1i76A1 GLY 134 HA3 -0.00 0.12 0.43 -0.51 4.01 4.04 1i76A1 GLU 135 H 0.00 0.11 0.11 -0.55 8.60 8.28 1i76A1 GLU 135 HA 0.02 0.18 0.49 -0.75 4.29 4.23 1i76A1 GLU 135 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 1i76A1 GLU 135 HB3 0.02 0.00 -0.03 -0.04 1.99 1.94 1i76A1 GLU 135 HG2 0.03 0.00 -0.07 -0.04 2.34 2.26 1i76A1 GLU 135 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 1i76A1 ALA 136 H 0.03 0.22 0.08 -0.55 8.40 8.18 1i76A1 ALA 136 HA -0.03 0.12 0.66 -0.75 4.34 4.33 1i76A1 ALA 136 HB3 0.00 0.02 -0.40 -0.04 1.41 0.99 1i76A1 ASP 137 H -0.07 0.04 0.09 -0.55 8.40 7.92 1i76A1 ASP 137 HA 0.05 0.04 0.54 -0.75 4.63 4.51 1i76A1 ASP 137 HB2 -0.31 0.17 0.26 -0.04 2.71 2.78 1i76A1 ASP 137 HB3 -0.64 0.08 0.06 -0.04 2.70 2.17 1i76A1 ILE 138 H -0.02 0.44 0.09 -0.55 8.25 8.22 1i76A1 ILE 138 HA 0.17 0.27 0.71 -0.75 4.18 4.57 1i76A1 ILE 138 HB 0.02 -0.10 0.12 -0.04 1.89 1.90 1i76A1 ILE 138 HG12 0.24 0.23 -0.09 -0.04 1.49 1.83 1i76A1 ILE 138 HG13 -0.14 -0.14 -0.28 -0.04 1.21 0.61 1i76A1 ILE 138 HG23 0.15 0.04 -0.17 -0.04 0.93 0.91 1i76A1 ILE 138 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1i76A1 ASN 139 H 0.16 0.30 0.03 -0.55 8.53 8.47 1i76A1 ASN 139 HA 0.13 0.12 0.90 -0.75 4.76 5.16 1i76A1 ASN 139 HB2 0.18 0.02 0.09 -0.04 2.88 3.13 1i76A1 ASN 139 HB3 0.16 -0.03 -0.05 -0.04 2.79 2.84 1i76A1 ASN 139 HD21 0.08 -0.01 -0.04 -0.04 7.03 7.03 1i76A1 ASN 139 HD22 0.11 0.10 -0.02 -0.04 7.74 7.89 1i76A1 ILE 140 H 0.13 0.64 0.43 -0.55 8.25 8.90 1i76A1 ILE 140 HA 0.23 0.45 1.02 -0.75 4.18 5.13 1i76A1 ILE 140 HB 0.12 -0.05 0.14 -0.04 1.89 2.06 1i76A1 ILE 140 HG12 0.44 -0.00 -0.08 -0.04 1.49 1.81 1i76A1 ILE 140 HG13 0.28 0.07 -0.46 -0.04 1.21 1.06 1i76A1 ILE 140 HG23 -0.09 -0.03 -0.15 -0.04 0.93 0.63 1i76A1 ILE 140 HD13 0.22 -0.01 -0.18 -0.04 0.88 0.87 1i76A1 ALA 141 H 0.06 0.58 0.38 -0.55 8.40 8.87 1i76A1 ALA 141 HA -0.21 0.02 0.68 -0.75 4.34 4.08 1i76A1 ALA 141 HB3 -0.50 0.04 -0.10 -0.04 1.41 0.80 1i76A1 PHE 142 H -0.10 0.17 0.07 -0.55 8.34 7.92 1i76A1 PHE 142 HA -0.10 0.27 0.90 -0.75 4.62 4.94 1i76A1 PHE 142 HB2 -0.12 0.04 0.04 -0.04 3.15 3.08 1i76A1 PHE 142 HB3 -0.03 0.00 -0.03 -0.04 3.06 2.96 1i76A1 PHE 142 HD2 -0.21 0.06 -0.32 -0.04 7.28 6.78 1i76A1 PHE 142 HE2 -0.97 0.04 -0.09 -0.04 7.38 6.31 1i76A1 PHE 142 HZ -0.67 -0.03 -0.09 -0.04 7.32 6.49 1i76A1 TYR 143 H 0.09 0.64 0.33 -0.55 8.29 8.80 1i76A1 TYR 143 HA 0.09 0.18 0.87 -0.75 4.56 4.95 1i76A1 TYR 143 HB2 -0.36 -0.01 -0.14 -0.04 3.06 2.51 1i76A1 TYR 143 HB3 -0.05 0.07 -0.12 -0.04 2.98 2.83 1i76A1 TYR 143 HD2 -0.31 0.01 -0.06 -0.04 7.15 6.74 1i76A1 TYR 143 HE2 -0.29 0.02 -0.10 -0.04 6.85 6.44 1i76A1 GLN 144 H 0.26 0.29 0.12 -0.55 8.47 8.61 1i76A1 GLN 144 HA 0.22 -0.03 0.75 -0.75 4.36 4.55 1i76A1 GLN 144 HB2 0.14 -0.00 -0.07 -0.04 2.15 2.18 1i76A1 GLN 144 HB3 0.16 0.05 0.08 -0.04 2.02 2.27 1i76A1 GLN 144 HG2 0.12 0.02 -0.28 -0.04 2.40 2.21 1i76A1 GLN 144 HG3 0.12 -0.06 -0.08 -0.04 2.39 2.32 1i76A1 GLN 144 HE21 0.07 0.03 -0.05 -0.04 6.97 6.98 1i76A1 GLN 144 HE22 0.09 -0.02 -0.08 -0.04 7.69 7.64 1i76A1 ARG 145 H 0.27 0.01 0.03 -0.55 8.46 8.21 1i76A1 ARG 145 HA 0.20 0.32 0.23 -0.75 4.34 4.33 1i76A1 ARG 145 HB2 0.11 0.15 -0.02 -0.04 1.90 2.10 1i76A1 ARG 145 HB3 0.09 0.00 0.15 -0.04 1.80 2.00 1i76A1 ARG 145 HG2 0.10 -0.01 -0.17 -0.04 1.67 1.55 1i76A1 ARG 145 HG3 0.08 0.05 -0.04 -0.04 1.67 1.72 1i76A1 ARG 145 HD2 0.14 0.00 -0.10 -0.04 3.22 3.22 1i76A1 ARG 145 HD3 0.10 -0.05 -0.05 -0.04 3.22 3.18 1i76A1 ASP 146 H 0.08 0.11 0.19 -0.55 8.40 8.23 1i76A1 ASP 146 HA -0.02 -0.03 0.49 -0.75 4.63 4.31 1i76A1 ASP 146 HB2 0.02 0.05 0.13 -0.04 2.71 2.86 1i76A1 ASP 146 HB3 -0.03 -0.08 0.01 -0.04 2.70 2.56 1i76A1 HIS 147 H -0.36 -0.07 0.11 -0.55 8.41 7.54 1i76A1 HIS 147 HA -0.17 0.21 0.73 -0.75 4.63 4.64 1i76A1 HIS 147 HB2 -0.77 0.01 0.07 -0.04 3.26 2.53 1i76A1 HIS 147 HB3 -0.08 0.14 -0.39 -0.04 3.20 2.83 1i76A1 HIS 147 HD2 -0.28 0.03 -0.13 -0.04 6.97 6.55 1i76A1 HIS 147 HE1 -0.80 0.16 -0.09 -0.04 7.75 6.98 1i76A1 GLY 148 H -0.19 0.00 0.06 -0.55 8.43 7.76 1i76A1 GLY 148 HA2 -0.10 0.04 0.27 -0.51 4.01 3.71 1i76A1 GLY 148 HA3 -0.12 0.24 0.36 -0.51 4.01 3.98 1i76A1 ASP 149 H -0.30 -0.04 -0.21 -0.55 8.40 7.30 1i76A1 ASP 149 HA -0.06 0.31 0.89 -0.75 4.63 5.01 1i76A1 ASP 149 HB2 0.07 0.07 0.07 -0.04 2.71 2.88 1i76A1 ASP 149 HB3 0.06 0.08 -0.16 -0.04 2.70 2.63 1i76A1 ASN 150 H -0.14 -0.06 -0.13 -0.55 8.53 7.66 1i76A1 ASN 150 HA -0.08 -0.03 0.24 -0.75 4.76 4.14 1i76A1 ASN 150 HB2 -0.05 -0.03 -0.31 -0.04 2.88 2.45 1i76A1 ASN 150 HB3 -0.04 0.18 0.11 -0.04 2.79 3.00 1i76A1 ASN 150 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.97 1i76A1 ASN 150 HD22 -0.03 0.05 0.02 -0.04 7.74 7.74 1i76A1 SER 151 H -0.15 -0.06 -0.70 -0.55 8.46 7.00 1i76A1 SER 151 HA -0.06 0.24 0.74 -0.75 4.49 4.66 1i76A1 SER 151 HB2 -0.21 -0.05 -0.02 -0.04 3.95 3.63 1i76A1 SER 151 HB3 -0.12 0.03 -0.00 -0.04 3.93 3.80 1i76A1 PRO 152 HA -0.03 0.07 0.33 -0.51 4.44 4.29 1i76A1 PRO 152 HB2 0.06 0.18 -0.19 -0.04 2.28 2.29 1i76A1 PRO 152 HB3 -0.00 -0.15 -0.12 -0.04 2.02 1.71 1i76A1 PRO 152 HG2 0.02 0.08 -0.04 -0.04 2.03 2.05 1i76A1 PRO 152 HG3 -0.00 0.01 -0.04 -0.04 2.03 1.96 1i76A1 PRO 152 HD2 -0.03 0.24 -0.05 -0.04 3.68 3.80 1i76A1 PRO 152 HD3 -0.06 -0.03 -0.25 -0.04 3.65 3.27 1i76A1 PHE 153 H 0.23 0.38 0.10 -0.55 8.34 8.50 1i76A1 PHE 153 HA 0.10 0.20 0.63 -0.75 4.62 4.80 1i76A1 PHE 153 HB2 0.12 -0.09 0.09 -0.04 3.15 3.23 1i76A1 PHE 153 HB3 0.06 -0.12 0.16 -0.04 3.06 3.12 1i76A1 PHE 153 HD2 -0.05 0.04 -0.18 -0.04 7.28 7.05 1i76A1 PHE 153 HE2 -0.32 -0.02 -0.39 -0.04 7.38 6.61 1i76A1 PHE 153 HZ -0.59 0.11 -0.38 -0.04 7.32 6.41 1i76A1 ASP 154 H 0.22 0.23 0.16 -0.55 8.40 8.46 1i76A1 ASP 154 HA 0.10 0.16 0.71 -0.75 4.63 4.85 1i76A1 ASP 154 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 1i76A1 ASP 154 HB3 0.10 0.04 -0.13 -0.04 2.70 2.66 1i76A1 GLY 155 H 0.10 -0.13 -0.01 -0.55 8.43 7.85 1i76A1 GLY 155 HA2 0.04 -0.09 0.30 -0.51 4.01 3.75 1i76A1 GLY 155 HA3 0.03 0.17 0.65 -0.51 4.01 4.34 1i76A1 PRO 156 HA -0.07 -0.03 0.27 -0.51 4.44 4.09 1i76A1 PRO 156 HB2 -0.02 -0.00 0.03 -0.04 2.28 2.25 1i76A1 PRO 156 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.02 1i76A1 PRO 156 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 1i76A1 PRO 156 HG3 -0.02 0.18 0.12 -0.04 2.03 2.27 1i76A1 PRO 156 HD2 0.00 0.12 0.20 -0.04 3.68 3.97 1i76A1 PRO 156 HD3 0.01 0.02 0.19 -0.04 3.65 3.83 1i76A1 ASN 157 H -0.08 -0.02 0.10 -0.55 8.53 7.99 1i76A1 ASN 157 HA -0.07 -0.01 0.21 -0.75 4.76 4.14 1i76A1 ASN 157 HB2 -0.00 0.21 -0.01 -0.04 2.88 3.04 1i76A1 ASN 157 HB3 0.02 -0.12 0.19 -0.04 2.79 2.85 1i76A1 ASN 157 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 1i76A1 ASN 157 HD22 -0.01 0.10 -0.23 -0.04 7.74 7.56 1i76A1 GLY 158 H -0.02 0.03 0.12 -0.55 8.43 8.00 1i76A1 GLY 158 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1i76A1 GLY 158 HA3 -0.01 0.08 0.35 -0.51 4.01 3.91 1i76A1 ILE 159 H 0.02 0.09 0.17 -0.55 8.25 7.98 1i76A1 ILE 159 HA -0.02 0.04 0.61 -0.75 4.18 4.06 1i76A1 ILE 159 HB 0.16 -0.04 0.14 -0.04 1.89 2.11 1i76A1 ILE 159 HG12 0.06 -0.05 0.07 -0.04 1.49 1.53 1i76A1 ILE 159 HG13 0.10 0.05 0.02 -0.04 1.21 1.35 1i76A1 ILE 159 HG23 0.22 0.00 -0.10 -0.04 0.93 1.01 1i76A1 ILE 159 HD13 0.04 0.02 -0.00 -0.04 0.88 0.89 1i76A1 LEU 160 H -0.10 0.15 0.24 -0.55 8.37 8.11 1i76A1 LEU 160 HA -0.30 0.15 0.68 -0.75 4.35 4.13 1i76A1 LEU 160 HB2 -0.11 0.05 0.03 -0.04 1.64 1.56 1i76A1 LEU 160 HB3 -0.20 -0.07 0.01 -0.04 1.64 1.34 1i76A1 LEU 160 HG -0.35 0.13 0.06 -0.04 1.64 1.44 1i76A1 LEU 160 HD13 -0.57 -0.02 -0.01 -0.04 0.93 0.30 1i76A1 LEU 160 HD23 -1.14 0.00 -0.19 -0.04 0.89 -0.49 1i76A1 ALA 161 H -0.02 0.30 0.19 -0.55 8.40 8.32 1i76A1 ALA 161 HA -0.29 0.08 0.62 -0.75 4.34 4.00 1i76A1 ALA 161 HB3 -0.36 0.04 -0.02 -0.04 1.41 1.02 1i76A1 HIS 162 H -0.09 0.69 0.40 -0.55 8.41 8.86 1i76A1 HIS 162 HA -0.05 0.10 0.45 -0.75 4.63 4.37 1i76A1 HIS 162 HB2 -0.22 0.04 0.11 -0.04 3.26 3.16 1i76A1 HIS 162 HB3 0.02 0.09 0.03 -0.04 3.20 3.30 1i76A1 HIS 162 HD2 -0.07 0.01 -0.19 -0.04 6.97 6.67 1i76A1 HIS 162 HE1 0.66 -0.07 -0.15 -0.04 7.75 8.15 1i76A1 ALA 163 H -0.19 0.29 0.21 -0.55 8.40 8.17 1i76A1 ALA 163 HA -0.00 0.29 1.03 -0.75 4.34 4.90 1i76A1 ALA 163 HB3 0.08 0.01 -0.13 -0.04 1.41 1.33 1i76A1 PHE 164 H 0.24 0.59 0.11 -0.55 8.34 8.72 1i76A1 PHE 164 HA -0.11 0.06 0.77 -0.75 4.62 4.59 1i76A1 PHE 164 HB2 -0.03 0.11 0.09 -0.04 3.15 3.28 1i76A1 PHE 164 HB3 -0.07 -0.01 -0.05 -0.04 3.06 2.89 1i76A1 PHE 164 HD2 -0.14 0.13 -0.06 -0.04 7.28 7.17 1i76A1 PHE 164 HE2 -0.25 -0.03 -0.12 -0.04 7.38 6.94 1i76A1 PHE 164 HZ -0.18 -0.06 -0.11 -0.04 7.32 6.93 1i76A1 GLN 165 H -0.01 0.03 0.11 -0.55 8.47 8.06 1i76A1 GLN 165 HA -0.03 0.34 0.41 -0.75 4.36 4.33 1i76A1 GLN 165 HB2 -0.10 0.12 0.10 -0.04 2.15 2.23 1i76A1 GLN 165 HB3 -0.08 -0.05 0.11 -0.04 2.02 1.96 1i76A1 GLN 165 HG2 -0.03 -0.15 0.03 -0.04 2.40 2.20 1i76A1 GLN 165 HG3 -0.10 0.16 -0.23 -0.04 2.39 2.17 1i76A1 GLN 165 HE21 -0.07 -0.01 -0.01 -0.04 6.97 6.84 1i76A1 GLN 165 HE22 -0.09 0.01 -0.03 -0.04 7.69 7.54 1i76A1 PRO 166 HA -0.97 0.07 0.35 -0.51 4.44 3.37 1i76A1 PRO 166 HB2 -0.62 -0.07 -0.34 -0.04 2.28 1.21 1i76A1 PRO 166 HB3 -1.99 -0.06 -0.18 -0.04 2.02 -0.25 1i76A1 PRO 166 HG2 -0.22 0.19 -0.44 -0.04 2.03 1.53 1i76A1 PRO 166 HG3 -0.25 0.22 -0.14 -0.04 2.03 1.82 1i76A1 PRO 166 HD2 -0.17 0.08 0.03 -0.04 3.68 3.59 1i76A1 PRO 166 HD3 -0.07 0.25 -0.03 -0.04 3.65 3.77 1i76A1 GLY 167 H -1.05 0.33 0.12 -0.55 8.43 7.28 1i76A1 GLY 167 HA2 -0.28 -0.03 0.26 -0.51 4.01 3.46 1i76A1 GLY 167 HA3 -0.20 0.11 0.57 -0.51 4.01 3.98 1i76A1 GLN 168 H -0.05 0.07 0.15 -0.55 8.47 8.10 1i76A1 GLN 168 HA 0.10 0.14 0.53 -0.75 4.36 4.38 1i76A1 GLN 168 HB2 0.04 0.00 0.14 -0.04 2.15 2.29 1i76A1 GLN 168 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 1i76A1 GLN 168 HG2 -0.00 0.01 0.04 -0.04 2.40 2.40 1i76A1 GLN 168 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 1i76A1 GLN 168 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1i76A1 GLN 168 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1i76A1 GLY 169 H 0.06 0.10 0.18 -0.55 8.43 8.22 1i76A1 GLY 169 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 1i76A1 GLY 169 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.82 1i76A1 ILE 170 H -0.09 0.05 0.20 -0.55 8.25 7.86 1i76A1 ILE 170 HA -0.10 0.04 0.47 -0.75 4.18 3.84 1i76A1 ILE 170 HB -0.24 -0.07 0.12 -0.04 1.89 1.66 1i76A1 ILE 170 HG12 -1.88 0.01 -0.05 -0.04 1.49 -0.46 1i76A1 ILE 170 HG13 -0.42 0.00 0.07 -0.04 1.21 0.82 1i76A1 ILE 170 HG23 -0.37 0.00 -0.10 -0.04 0.93 0.42 1i76A1 ILE 170 HD13 -0.42 -0.01 -0.05 -0.04 0.88 0.36 1i76A1 GLY 171 H -0.05 0.29 -0.48 -0.55 8.43 7.65 1i76A1 GLY 171 HA2 0.04 -0.01 0.23 -0.51 4.01 3.75 1i76A1 GLY 171 HA3 -0.05 -0.03 0.00 -0.51 4.01 3.43 1i76A1 GLY 172 H 0.14 0.43 -0.24 -0.55 8.43 8.21 1i76A1 GLY 172 HA2 0.36 0.15 0.40 -0.51 4.01 4.41 1i76A1 GLY 172 HA3 0.64 0.02 0.49 -0.51 4.01 4.65 1i76A1 ASP 173 H 0.18 0.52 -0.30 -0.55 8.40 8.25 1i76A1 ASP 173 HA 0.21 -0.01 0.35 -0.75 4.63 4.43 1i76A1 ASP 173 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1i76A1 ASP 173 HB3 0.19 -0.04 0.07 -0.04 2.70 2.88 1i76A1 ALA 174 H 0.24 0.66 0.39 -0.55 8.40 9.14 1i76A1 ALA 174 HA 0.05 0.22 1.06 -0.75 4.34 4.91 1i76A1 ALA 174 HB3 0.24 -0.01 -0.02 -0.04 1.41 1.58 1i76A1 HIS 175 H 0.02 0.77 0.41 -0.55 8.41 9.06 1i76A1 HIS 175 HA 0.01 0.24 1.05 -0.75 4.63 5.17 1i76A1 HIS 175 HB2 0.16 -0.02 0.04 -0.04 3.26 3.40 1i76A1 HIS 175 HB3 0.24 -0.05 -0.04 -0.04 3.20 3.31 1i76A1 HIS 175 HD2 0.24 0.14 -0.42 -0.04 6.97 6.88 1i76A1 HIS 175 HE1 0.30 -0.02 -0.14 -0.04 7.75 7.84 1i76A1 PHE 176 H -0.04 0.57 0.46 -0.55 8.34 8.78 1i76A1 PHE 176 HA -0.23 0.17 1.01 -0.75 4.62 4.82 1i76A1 PHE 176 HB2 -1.14 -0.06 0.02 -0.04 3.15 1.93 1i76A1 PHE 176 HB3 -0.68 0.04 -0.02 -0.04 3.06 2.35 1i76A1 PHE 176 HD2 -0.65 0.07 -0.13 -0.04 7.28 6.53 1i76A1 PHE 176 HE2 -0.27 0.00 -0.25 -0.04 7.38 6.82 1i76A1 PHE 176 HZ -0.51 0.03 -0.11 -0.04 7.32 6.69 1i76A1 ASP 177 H -0.23 0.81 0.27 -0.55 8.40 8.70 1i76A1 ASP 177 HA -0.58 0.19 0.58 -0.75 4.63 4.07 1i76A1 ASP 177 HB2 -1.19 0.05 -0.02 -0.04 2.71 1.51 1i76A1 ASP 177 HB3 -0.27 0.06 0.25 -0.04 2.70 2.70 1i76A1 ALA 178 H 0.14 0.70 0.27 -0.55 8.40 8.96 1i76A1 ALA 178 HA 0.43 0.06 0.30 -0.75 4.34 4.38 1i76A1 ALA 178 HB3 0.18 -0.02 -0.19 -0.04 1.41 1.35 1i76A1 GLU 179 H 0.07 0.01 -0.44 -0.55 8.60 7.68 1i76A1 GLU 179 HA 0.04 0.17 0.57 -0.75 4.29 4.32 1i76A1 GLU 179 HB2 0.01 -0.04 -0.11 -0.04 2.09 1.91 1i76A1 GLU 179 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 1i76A1 GLU 179 HG2 0.05 0.08 -0.07 -0.04 2.34 2.37 1i76A1 GLU 179 HG3 0.08 -0.11 -0.06 -0.04 2.34 2.22 1i76A1 GLU 180 H -0.06 0.40 -0.32 -0.55 8.60 8.08 1i76A1 GLU 180 HA -0.25 -0.00 0.65 -0.75 4.29 3.94 1i76A1 GLU 180 HB2 -1.75 0.02 -0.16 -0.04 2.09 0.16 1i76A1 GLU 180 HB3 -0.88 0.03 -0.02 -0.04 1.99 1.08 1i76A1 GLU 180 HG2 -0.28 0.08 0.10 -0.04 2.34 2.21 1i76A1 GLU 180 HG3 -0.80 -0.01 0.06 -0.04 2.34 1.55 1i76A1 THR 181 H -0.24 0.10 0.14 -0.55 8.28 7.73 1i76A1 THR 181 HA -0.13 0.08 0.72 -0.75 4.39 4.30 1i76A1 THR 181 HB -0.20 0.06 0.21 -0.04 4.32 4.35 1i76A1 THR 181 HG23 -0.09 -0.02 -0.11 -0.04 1.22 0.96 1i76A1 TRP 182 H 0.09 0.20 0.11 -0.55 7.97 7.83 1i76A1 TRP 182 HA 0.07 0.31 0.94 -0.75 4.62 5.19 1i76A1 TRP 182 HB2 -0.02 -0.07 0.04 -0.04 3.23 3.14 1i76A1 TRP 182 HB3 0.05 -0.05 -0.05 -0.04 3.23 3.13 1i76A1 TRP 182 HD1 -0.02 0.00 -0.05 -0.04 7.22 7.11 1i76A1 TRP 182 HE1 0.17 0.26 -0.13 -0.04 10.20 10.46 1i76A1 TRP 182 HE3 0.10 0.02 -0.06 -0.04 7.59 7.62 1i76A1 TRP 182 HZ2 -0.03 0.06 0.10 -0.04 7.44 7.52 1i76A1 TRP 182 HZ3 0.07 -0.04 -0.20 -0.04 7.13 6.92 1i76A1 TRP 182 HH2 -0.01 0.02 -0.08 -0.04 7.19 7.09 1i76A1 THR 183 H 0.32 0.59 0.33 -0.55 8.28 8.98 1i76A1 THR 183 HA 0.11 0.25 0.87 -0.75 4.39 4.86 1i76A1 THR 183 HB 0.03 -0.10 -0.01 -0.04 4.32 4.19 1i76A1 THR 183 HG23 -0.02 0.04 -0.58 -0.04 1.22 0.62 1i76A1 ASN 184 H 0.07 0.21 0.12 -0.55 8.53 8.39 1i76A1 ASN 184 HA 0.15 0.13 0.63 -0.75 4.76 4.91 1i76A1 ASN 184 HB2 0.06 0.04 0.25 -0.04 2.88 3.19 1i76A1 ASN 184 HB3 0.08 0.02 0.14 -0.04 2.79 3.00 1i76A1 ASN 184 HD21 0.02 0.01 0.05 -0.04 7.03 7.06 1i76A1 ASN 184 HD22 0.03 0.02 0.06 -0.04 7.74 7.81 1i76A1 THR 185 H 0.06 0.14 -0.13 -0.55 8.28 7.80 1i76A1 THR 185 HA 0.01 0.23 0.83 -0.75 4.39 4.71 1i76A1 THR 185 HB -0.09 -0.07 0.15 -0.04 4.32 4.27 1i76A1 THR 185 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.04 1i76A1 SER 186 H -0.29 0.15 0.11 -0.55 8.46 7.89 1i76A1 SER 186 HA -1.99 0.14 0.46 -0.75 4.49 2.35 1i76A1 SER 186 HB2 -0.74 0.05 0.05 -0.04 3.95 3.26 1i76A1 SER 186 HB3 -0.69 -0.01 0.05 -0.04 3.93 3.24 1i76A1 ALA 187 H -0.20 -0.05 -0.23 -0.55 8.40 7.38 1i76A1 ALA 187 HA -0.17 0.08 0.62 -0.75 4.34 4.11 1i76A1 ALA 187 HB3 -0.12 0.01 -0.05 -0.04 1.41 1.22 1i76A1 ASN 188 H -0.23 0.10 0.13 -0.55 8.53 7.98 1i76A1 ASN 188 HA -0.32 -0.01 0.27 -0.75 4.76 3.94 1i76A1 ASN 188 HB2 -0.70 -0.02 0.11 -0.04 2.88 2.22 1i76A1 ASN 188 HB3 -2.32 0.04 0.01 -0.04 2.79 0.48 1i76A1 ASN 188 HD21 -0.09 0.03 0.03 -0.04 7.03 6.96 1i76A1 ASN 188 HD22 -0.49 -0.00 0.03 -0.04 7.74 7.23 1i76A1 TYR 189 H -0.21 0.64 0.20 -0.55 8.29 8.37 1i76A1 TYR 189 HA -0.25 -0.06 0.41 -0.75 4.56 3.91 1i76A1 TYR 189 HB2 -0.79 0.11 0.11 -0.04 3.06 2.45 1i76A1 TYR 189 HB3 -0.39 0.02 -0.07 -0.04 2.98 2.50 1i76A1 TYR 189 HD2 -1.20 0.06 -0.01 -0.04 7.15 5.96 1i76A1 TYR 189 HE2 -0.31 -0.01 -0.00 -0.04 6.85 6.48 1i76A1 ASN 190 H 0.44 0.14 0.05 -0.55 8.53 8.63 1i76A1 ASN 190 HA 0.29 0.13 0.57 -0.75 4.76 4.99 1i76A1 ASN 190 HB2 0.41 0.25 0.09 -0.04 2.88 3.59 1i76A1 ASN 190 HB3 0.46 -0.04 0.16 -0.04 2.79 3.33 1i76A1 ASN 190 HD21 0.29 -0.02 -0.17 -0.04 7.03 7.10 1i76A1 ASN 190 HD22 0.31 0.40 -0.12 -0.04 7.74 8.29 1i76A1 LEU 191 H 0.32 0.64 0.42 -0.55 8.37 9.20 1i76A1 LEU 191 HA 0.27 0.09 0.32 -0.75 4.35 4.27 1i76A1 LEU 191 HB2 0.17 0.02 0.09 -0.04 1.64 1.88 1i76A1 LEU 191 HB3 0.10 0.00 0.12 -0.04 1.64 1.83 1i76A1 LEU 191 HG -0.21 -0.00 -0.32 -0.04 1.64 1.07 1i76A1 LEU 191 HD13 -1.05 0.00 -0.05 -0.04 0.93 -0.20 1i76A1 LEU 191 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.68 1i76A1 PHE 192 H 0.26 0.13 -0.02 -0.55 8.34 8.16 1i76A1 PHE 192 HA -0.05 0.14 0.42 -0.75 4.62 4.38 1i76A1 PHE 192 HB2 0.01 0.00 0.16 -0.04 3.15 3.28 1i76A1 PHE 192 HB3 0.03 -0.08 0.10 -0.04 3.06 3.07 1i76A1 PHE 192 HD2 -0.04 0.04 -0.02 -0.04 7.28 7.22 1i76A1 PHE 192 HE2 -0.16 0.07 -0.33 -0.04 7.38 6.92 1i76A1 PHE 192 HZ 0.15 0.06 -0.15 -0.04 7.32 7.35 1i76A1 LEU 193 H 0.10 0.06 -0.30 -0.55 8.37 7.69 1i76A1 LEU 193 HA -0.60 0.11 0.42 -0.75 4.35 3.52 1i76A1 LEU 193 HB2 0.15 0.02 0.08 -0.04 1.64 1.85 1i76A1 LEU 193 HB3 -0.11 0.09 -0.02 -0.04 1.64 1.56 1i76A1 LEU 193 HG -0.00 -0.11 -0.01 -0.04 1.64 1.48 1i76A1 LEU 193 HD13 -0.20 0.07 0.09 -0.04 0.93 0.85 1i76A1 LEU 193 HD23 -0.69 0.04 -0.05 -0.04 0.89 0.15 1i76A1 VAL 194 H 0.20 0.43 -0.12 -0.55 8.24 8.20 1i76A1 VAL 194 HA 0.15 0.09 0.47 -0.75 4.13 4.09 1i76A1 VAL 194 HB 0.36 0.03 0.05 -0.04 2.12 2.51 1i76A1 VAL 194 HG13 0.25 0.01 -0.17 -0.04 0.97 1.01 1i76A1 VAL 194 HG23 0.35 0.03 -0.05 -0.04 0.95 1.24 1i76A1 ALA 195 H -0.06 0.69 -0.13 -0.55 8.40 8.35 1i76A1 ALA 195 HA -0.17 0.01 0.35 -0.75 4.34 3.77 1i76A1 ALA 195 HB3 -0.53 0.00 -0.01 -0.04 1.41 0.84 1i76A1 ALA 196 H -0.34 0.57 -0.17 -0.55 8.40 7.91 1i76A1 ALA 196 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1i76A1 ALA 196 HB3 -0.35 0.01 0.09 -0.04 1.41 1.12 1i76A1 HIS 197 H 0.06 0.48 -0.24 -0.55 8.41 8.17 1i76A1 HIS 197 HA 0.14 -0.00 0.35 -0.75 4.63 4.36 1i76A1 HIS 197 HB2 0.04 0.05 0.10 -0.04 3.26 3.41 1i76A1 HIS 197 HB3 0.02 0.07 0.14 -0.04 3.20 3.40 1i76A1 HIS 197 HD2 0.13 -0.06 -0.31 -0.04 6.97 6.68 1i76A1 HIS 197 HE1 0.13 0.13 -0.34 -0.04 7.75 7.63 1i76A1 GLU 198 H 0.00 0.59 -0.12 -0.55 8.60 8.52 1i76A1 GLU 198 HA 0.13 0.00 0.33 -0.75 4.29 3.99 1i76A1 GLU 198 HB2 -0.30 0.06 0.05 -0.04 2.09 1.86 1i76A1 GLU 198 HB3 -0.09 -0.03 -0.12 -0.04 1.99 1.71 1i76A1 GLU 198 HG2 -0.04 0.24 -0.05 -0.04 2.34 2.44 1i76A1 GLU 198 HG3 -0.52 -0.06 -0.14 -0.04 2.34 1.58 1i76A1 PHE 199 H -0.23 0.60 -0.30 -0.55 8.34 7.87 1i76A1 PHE 199 HA -0.11 0.03 0.35 -0.75 4.62 4.13 1i76A1 PHE 199 HB2 -0.06 0.11 0.01 -0.04 3.15 3.16 1i76A1 PHE 199 HB3 -0.33 -0.04 -0.03 -0.04 3.06 2.62 1i76A1 PHE 199 HD2 -0.43 0.01 -0.29 -0.04 7.28 6.53 1i76A1 PHE 199 HE2 -0.48 -0.01 -0.09 -0.04 7.38 6.76 1i76A1 PHE 199 HZ -0.35 -0.10 -0.10 -0.04 7.32 6.73 1i76A1 GLY 200 H -0.03 0.40 -0.34 -0.55 8.43 7.92 1i76A1 GLY 200 HA2 -1.23 -0.00 0.46 -0.51 4.01 2.73 1i76A1 GLY 200 HA3 -0.41 0.04 0.24 -0.51 4.01 3.37 1i76A1 HIS 201 H -0.31 0.33 -0.21 -0.55 8.41 7.68 1i76A1 HIS 201 HA -0.13 0.27 0.58 -0.75 4.63 4.60 1i76A1 HIS 201 HB2 -0.07 0.13 0.06 -0.04 3.26 3.34 1i76A1 HIS 201 HB3 -0.11 -0.04 -0.17 -0.04 3.20 2.84 1i76A1 HIS 201 HD2 -0.00 -0.09 -0.07 -0.04 6.97 6.76 1i76A1 HIS 201 HE1 -0.79 -0.11 -0.12 -0.04 7.75 6.68 1i76A1 SER 202 H 0.11 0.43 -0.15 -0.55 8.46 8.30 1i76A1 SER 202 HA 0.19 0.24 0.32 -0.75 4.49 4.49 1i76A1 SER 202 HB2 0.19 0.02 0.04 -0.04 3.95 4.16 1i76A1 SER 202 HB3 0.31 -0.03 0.07 -0.04 3.93 4.25 1i76A1 LEU 203 H -0.02 0.33 -0.55 -0.55 8.37 7.60 1i76A1 LEU 203 HA 0.50 0.03 0.75 -0.75 4.35 4.87 1i76A1 LEU 203 HB2 -0.26 0.07 0.09 -0.04 1.64 1.51 1i76A1 LEU 203 HB3 0.15 -0.06 0.11 -0.04 1.64 1.79 1i76A1 LEU 203 HG -0.02 0.13 -0.08 -0.04 1.64 1.63 1i76A1 LEU 203 HD13 -0.35 -0.04 -0.10 -0.04 0.93 0.40 1i76A1 LEU 203 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.00 1i76A1 GLY 204 H 0.01 0.39 -0.14 -0.55 8.43 8.14 1i76A1 GLY 204 HA2 -0.04 -0.02 0.33 -0.51 4.01 3.76 1i76A1 GLY 204 HA3 -0.02 0.27 0.90 -0.51 4.01 4.65 1i76A1 LEU 205 H -0.09 0.56 0.15 -0.55 8.37 8.44 1i76A1 LEU 205 HA -0.02 0.16 0.94 -0.75 4.35 4.67 1i76A1 LEU 205 HB2 -0.17 -0.09 -0.09 -0.04 1.64 1.25 1i76A1 LEU 205 HB3 -0.02 0.12 -0.00 -0.04 1.64 1.70 1i76A1 LEU 205 HG -0.10 0.02 -0.11 -0.04 1.64 1.41 1i76A1 LEU 205 HD13 0.15 -0.05 -0.03 -0.04 0.93 0.96 1i76A1 LEU 205 HD23 0.04 0.03 -0.16 -0.04 0.89 0.76 1i76A1 ALA 206 H -0.00 0.51 -0.16 -0.55 8.40 8.21 1i76A1 ALA 206 HA -0.01 0.10 0.62 -0.75 4.34 4.29 1i76A1 ALA 206 HB3 -0.01 -0.03 -0.21 -0.04 1.41 1.12 1i76A1 HIS 207 H -0.03 0.04 0.07 -0.55 8.41 7.94 1i76A1 HIS 207 HA 0.06 0.29 0.56 -0.75 4.63 4.79 1i76A1 HIS 207 HB2 0.04 -0.09 0.07 -0.04 3.26 3.24 1i76A1 HIS 207 HB3 0.01 0.04 -0.01 -0.04 3.20 3.21 1i76A1 HIS 207 HD2 0.16 0.18 -0.12 -0.04 6.97 7.14 1i76A1 HIS 207 HE1 0.09 -0.04 0.01 -0.04 7.75 7.77 1i76A1 SER 208 H 0.19 0.47 -0.03 -0.55 8.46 8.54 1i76A1 SER 208 HA 0.11 0.19 0.74 -0.75 4.49 4.77 1i76A1 SER 208 HB2 0.13 0.11 -0.08 -0.04 3.95 4.07 1i76A1 SER 208 HB3 0.18 -0.03 -0.22 -0.04 3.93 3.82 1i76A1 SER 209 H 0.11 0.19 0.10 -0.55 8.46 8.30 1i76A1 SER 209 HA 0.17 0.22 0.66 -0.75 4.49 4.78 1i76A1 SER 209 HB2 0.10 0.00 0.11 -0.04 3.95 4.12 1i76A1 SER 209 HB3 0.07 0.06 0.03 -0.04 3.93 4.06 1i76A1 ASP 210 H 0.16 0.06 -0.21 -0.55 8.40 7.87 1i76A1 ASP 210 HA 0.04 0.12 0.44 -0.75 4.63 4.48 1i76A1 ASP 210 HB2 0.06 0.07 0.08 -0.04 2.71 2.87 1i76A1 ASP 210 HB3 0.08 -0.05 0.11 -0.04 2.70 2.80 1i76A1 PRO 211 HA -1.35 0.15 0.34 -0.51 4.44 3.07 1i76A1 PRO 211 HB2 -0.35 0.02 0.03 -0.04 2.28 1.95 1i76A1 PRO 211 HB3 -0.54 0.06 0.10 -0.04 2.02 1.61 1i76A1 PRO 211 HG2 -0.13 -0.02 0.03 -0.04 2.03 1.88 1i76A1 PRO 211 HG3 -0.11 0.05 0.09 -0.04 2.03 2.02 1i76A1 PRO 211 HD2 -0.04 -0.00 0.26 -0.04 3.68 3.85 1i76A1 PRO 211 HD3 -0.03 0.39 0.38 -0.04 3.65 4.35 1i76A1 GLY 212 H -0.09 -0.01 -0.48 -0.55 8.43 7.30 1i76A1 GLY 212 HA2 -0.08 0.19 0.67 -0.51 4.01 4.28 1i76A1 GLY 212 HA3 -0.05 -0.06 0.27 -0.51 4.01 3.66 1i76A1 ALA 213 H 0.02 0.58 -0.21 -0.55 8.40 8.25 1i76A1 ALA 213 HA 0.04 -0.03 0.45 -0.75 4.34 4.05 1i76A1 ALA 213 HB3 0.12 -0.00 -0.02 -0.04 1.41 1.47 1i76A1 LEU 214 H 0.07 0.07 0.19 -0.55 8.37 8.15 1i76A1 LEU 214 HA 0.12 0.14 0.42 -0.75 4.35 4.28 1i76A1 LEU 214 HB2 0.07 0.00 0.13 -0.04 1.64 1.80 1i76A1 LEU 214 HB3 0.06 -0.05 0.11 -0.04 1.64 1.72 1i76A1 LEU 214 HG 0.19 0.06 -0.26 -0.04 1.64 1.60 1i76A1 LEU 214 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1i76A1 LEU 214 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.56 1i76A1 MET 215 H 0.17 -0.07 -0.22 -0.55 8.47 7.81 1i76A1 MET 215 HA 0.14 0.24 0.56 -0.75 4.52 4.70 1i76A1 MET 215 HB2 0.15 -0.12 0.01 -0.04 2.15 2.15 1i76A1 MET 215 HB3 0.08 0.17 0.09 -0.04 2.03 2.33 1i76A1 MET 215 HG2 0.28 -0.18 -0.04 -0.04 2.63 2.65 1i76A1 MET 215 HG3 0.08 0.13 -0.07 -0.04 2.56 2.66 1i76A1 MET 215 HE3 -0.87 0.04 -0.21 -0.04 2.10 1.02 1i76A1 TYR 216 H 0.28 0.32 -0.59 -0.55 8.29 7.75 1i76A1 TYR 216 HA 0.05 0.26 0.53 -0.75 4.56 4.64 1i76A1 TYR 216 HB2 0.04 0.00 0.05 -0.04 3.06 3.10 1i76A1 TYR 216 HB3 0.02 0.10 0.02 -0.04 2.98 3.08 1i76A1 TYR 216 HD2 0.00 0.03 -0.27 -0.04 7.15 6.87 1i76A1 TYR 216 HE2 0.00 0.02 -0.09 -0.04 6.85 6.74 1i76A1 PRO 217 HA -0.57 0.16 0.23 -0.51 4.44 3.76 1i76A1 PRO 217 HB2 -0.38 -0.03 0.01 -0.04 2.28 1.83 1i76A1 PRO 217 HB3 -0.60 -0.00 0.12 -0.04 2.02 1.50 1i76A1 PRO 217 HG2 -0.42 -0.02 0.04 -0.04 2.03 1.60 1i76A1 PRO 217 HG3 -0.43 0.03 0.05 -0.04 2.03 1.63 1i76A1 PRO 217 HD2 -1.66 0.03 0.17 -0.04 3.68 2.17 1i76A1 PRO 217 HD3 -0.43 0.38 0.28 -0.04 3.65 3.84 1i76A1 ASN 218 H -0.06 0.18 -0.54 -0.55 8.53 7.57 1i76A1 ASN 218 HA -0.01 0.11 0.90 -0.75 4.76 5.00 1i76A1 ASN 218 HB2 0.14 -0.02 -0.02 -0.04 2.88 2.93 1i76A1 ASN 218 HB3 0.10 0.05 0.03 -0.04 2.79 2.93 1i76A1 ASN 218 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 1i76A1 ASN 218 HD22 0.03 -0.01 -0.07 -0.04 7.74 7.65 1i76A1 TYR 219 H 0.14 0.09 0.14 -0.55 8.29 8.11 1i76A1 TYR 219 HA -0.00 0.11 0.51 -0.75 4.56 4.43 1i76A1 TYR 219 HB2 -0.02 0.04 0.06 -0.04 3.06 3.10 1i76A1 TYR 219 HB3 0.08 -0.03 0.07 -0.04 2.98 3.06 1i76A1 TYR 219 HD2 0.13 0.04 -0.16 -0.04 7.15 7.12 1i76A1 TYR 219 HE2 0.13 -0.00 -0.07 -0.04 6.85 6.87 1i76A1 ALA 220 H -0.51 0.33 0.18 -0.55 8.40 7.84 1i76A1 ALA 220 HA -0.22 0.03 0.57 -0.75 4.34 3.98 1i76A1 ALA 220 HB3 -0.08 0.04 -0.06 -0.04 1.41 1.28 1i76A1 PHE 221 H -0.01 0.11 0.12 -0.55 8.34 8.00 1i76A1 PHE 221 HA -0.23 0.04 0.61 -0.75 4.62 4.28 1i76A1 PHE 221 HB2 0.00 0.04 0.11 -0.04 3.15 3.25 1i76A1 PHE 221 HB3 -0.04 -0.01 0.07 -0.04 3.06 3.03 1i76A1 PHE 221 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 1i76A1 PHE 221 HE2 0.03 -0.03 -0.19 -0.04 7.38 7.15 1i76A1 PHE 221 HZ 0.02 -0.14 -0.14 -0.04 7.32 7.02 1i76A1 ARG 222 H -0.89 0.24 0.21 -0.55 8.46 7.47 1i76A1 ARG 222 HA -0.33 0.12 0.59 -0.75 4.34 3.97 1i76A1 ARG 222 HB2 -0.37 0.00 -0.09 -0.04 1.90 1.40 1i76A1 ARG 222 HB3 -0.10 0.00 0.05 -0.04 1.80 1.71 1i76A1 ARG 222 HG2 -0.24 0.00 -0.38 -0.04 1.67 1.01 1i76A1 ARG 222 HG3 -0.06 0.00 -0.08 -0.04 1.67 1.49 1i76A1 ARG 222 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.08 1i76A1 ARG 222 HD3 -0.12 0.15 0.02 -0.04 3.22 3.23 1i76A1 GLU 223 H -0.19 0.15 0.09 -0.55 8.60 8.10 1i76A1 GLU 223 HA -0.15 -0.01 0.36 -0.75 4.29 3.73 1i76A1 GLU 223 HB2 -0.00 0.06 0.09 -0.04 2.09 2.20 1i76A1 GLU 223 HB3 0.02 -0.09 -0.01 -0.04 1.99 1.87 1i76A1 GLU 223 HG2 0.01 0.03 0.08 -0.04 2.34 2.41 1i76A1 GLU 223 HG3 0.04 0.05 0.03 -0.04 2.34 2.41 1i76A1 THR 224 H 0.02 0.07 0.21 -0.55 8.28 8.03 1i76A1 THR 224 HA 0.02 0.22 0.61 -0.75 4.39 4.49 1i76A1 THR 224 HB -0.11 0.02 0.09 -0.04 4.32 4.27 1i76A1 THR 224 HG23 0.06 0.04 -0.03 -0.04 1.22 1.25 1i76A1 SER 225 H 0.03 0.04 -0.04 -0.55 8.46 7.95 1i76A1 SER 225 HA -0.03 0.10 0.07 -0.75 4.49 3.87 1i76A1 SER 225 HB2 0.00 0.07 -0.00 -0.04 3.95 3.98 1i76A1 SER 225 HB3 0.02 -0.02 0.08 -0.04 3.93 3.96 1i76A1 ASN 226 H 0.04 0.02 -0.39 -0.55 8.53 7.66 1i76A1 ASN 226 HA 0.00 0.24 0.72 -0.75 4.76 4.97 1i76A1 ASN 226 HB2 0.01 -0.07 0.02 -0.04 2.88 2.80 1i76A1 ASN 226 HB3 -0.00 0.04 0.15 -0.04 2.79 2.93 1i76A1 ASN 226 HD21 0.00 0.01 -0.16 -0.04 7.03 6.84 1i76A1 ASN 226 HD22 0.01 -0.15 -0.30 -0.04 7.74 7.26 1i76A1 TYR 227 H 0.11 0.31 -0.18 -0.55 8.29 7.97 1i76A1 TYR 227 HA -0.01 0.03 0.27 -0.75 4.56 4.09 1i76A1 TYR 227 HB2 0.06 -0.04 0.11 -0.04 3.06 3.14 1i76A1 TYR 227 HB3 0.17 0.01 0.01 -0.04 2.98 3.14 1i76A1 TYR 227 HD2 0.07 0.05 -0.15 -0.04 7.15 7.09 1i76A1 TYR 227 HE2 -0.13 -0.04 -0.09 -0.04 6.85 6.55 1i76A1 SER 228 H -0.70 0.22 0.20 -0.55 8.46 7.63 1i76A1 SER 228 HA -0.20 0.15 0.70 -0.75 4.49 4.39 1i76A1 SER 228 HB2 -0.15 0.02 0.09 -0.04 3.95 3.88 1i76A1 SER 228 HB3 -0.12 0.07 -0.17 -0.04 3.93 3.68 1i76A1 LEU 229 H -0.26 0.20 0.10 -0.55 8.37 7.87 1i76A1 LEU 229 HA -0.36 0.04 0.42 -0.75 4.35 3.69 1i76A1 LEU 229 HB2 -0.25 0.09 0.13 -0.04 1.64 1.57 1i76A1 LEU 229 HB3 -0.20 -0.02 -0.10 -0.04 1.64 1.28 1i76A1 LEU 229 HG -0.40 -0.13 -0.08 -0.04 1.64 0.99 1i76A1 LEU 229 HD13 -1.22 -0.01 -0.07 -0.04 0.93 -0.42 1i76A1 LEU 229 HD23 -0.34 0.07 -0.14 -0.04 0.89 0.44 1i76A1 PRO 230 HA -0.11 0.13 0.60 -0.51 4.44 4.54 1i76A1 PRO 230 HB2 -0.02 -0.28 0.09 -0.04 2.28 2.03 1i76A1 PRO 230 HB3 -0.04 0.12 0.16 -0.04 2.02 2.22 1i76A1 PRO 230 HG2 0.03 -0.01 0.20 -0.04 2.03 2.20 1i76A1 PRO 230 HG3 -0.04 0.14 0.16 -0.04 2.03 2.25 1i76A1 PRO 230 HD2 -0.11 -0.04 0.27 -0.04 3.68 3.76 1i76A1 PRO 230 HD3 -0.21 0.27 0.25 -0.04 3.65 3.93 1i76A1 GLN 231 H -0.04 0.18 0.17 -0.55 8.47 8.23 1i76A1 GLN 231 HA -0.02 0.16 0.31 -0.75 4.36 4.05 1i76A1 GLN 231 HB2 -0.02 0.03 0.17 -0.04 2.15 2.28 1i76A1 GLN 231 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.01 1i76A1 GLN 231 HG2 -0.00 0.02 0.02 -0.04 2.40 2.39 1i76A1 GLN 231 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 1i76A1 GLN 231 HE21 -0.03 0.06 0.00 -0.04 6.97 6.96 1i76A1 GLN 231 HE22 -0.03 -0.05 0.05 -0.04 7.69 7.61 1i76A1 ASP 232 H 0.01 0.07 -0.21 -0.55 8.40 7.72 1i76A1 ASP 232 HA 0.04 0.12 0.37 -0.75 4.63 4.40 1i76A1 ASP 232 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1i76A1 ASP 232 HB3 0.06 -0.06 0.00 -0.04 2.70 2.66 1i76A1 ASP 233 H 0.03 0.17 -0.31 -0.55 8.40 7.74 1i76A1 ASP 233 HA 0.20 0.13 0.48 -0.75 4.63 4.68 1i76A1 ASP 233 HB2 -0.10 0.13 0.09 -0.04 2.71 2.79 1i76A1 ASP 233 HB3 0.14 0.11 0.07 -0.04 2.70 2.98 1i76A1 ILE 234 H 0.01 0.38 -0.12 -0.55 8.25 7.96 1i76A1 ILE 234 HA 0.11 0.12 0.48 -0.75 4.18 4.13 1i76A1 ILE 234 HB 0.02 0.03 0.13 -0.04 1.89 2.03 1i76A1 ILE 234 HG12 -0.02 0.05 0.01 -0.04 1.49 1.49 1i76A1 ILE 234 HG13 -0.06 0.01 -0.10 -0.04 1.21 1.02 1i76A1 ILE 234 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 1i76A1 ILE 234 HD13 -0.04 -0.02 -0.06 -0.04 0.88 0.71 1i76A1 ASP 235 H 0.06 0.50 -0.15 -0.55 8.40 8.26 1i76A1 ASP 235 HA 0.06 0.02 0.44 -0.75 4.63 4.40 1i76A1 ASP 235 HB2 0.06 0.12 0.15 -0.04 2.71 2.99 1i76A1 ASP 235 HB3 0.05 -0.03 0.03 -0.04 2.70 2.71 1i76A1 GLY 236 H 0.12 0.31 -0.30 -0.55 8.43 8.01 1i76A1 GLY 236 HA2 0.08 0.01 0.31 -0.51 4.01 3.89 1i76A1 GLY 236 HA3 0.13 0.05 0.27 -0.51 4.01 3.94 1i76A1 ILE 237 H 0.27 0.57 -0.01 -0.55 8.25 8.52 1i76A1 ILE 237 HA 0.22 0.07 0.46 -0.75 4.18 4.18 1i76A1 ILE 237 HB 0.54 -0.01 0.15 -0.04 1.89 2.53 1i76A1 ILE 237 HG12 0.45 -0.04 0.07 -0.04 1.49 1.93 1i76A1 ILE 237 HG13 0.34 -0.05 -0.01 -0.04 1.21 1.45 1i76A1 ILE 237 HG23 0.43 0.04 0.06 -0.04 0.93 1.42 1i76A1 ILE 237 HD13 0.22 0.16 0.03 -0.04 0.88 1.25 1i76A1 GLN 238 H 0.15 0.54 -0.16 -0.55 8.47 8.45 1i76A1 GLN 238 HA 0.13 0.22 0.45 -0.75 4.36 4.41 1i76A1 GLN 238 HB2 0.08 0.07 0.16 -0.04 2.15 2.42 1i76A1 GLN 238 HB3 0.07 -0.14 0.01 -0.04 2.02 1.91 1i76A1 GLN 238 HG2 0.11 0.20 0.13 -0.04 2.40 2.80 1i76A1 GLN 238 HG3 0.07 -0.13 0.01 -0.04 2.39 2.30 1i76A1 GLN 238 HE21 0.06 -0.18 -0.05 -0.04 6.97 6.77 1i76A1 GLN 238 HE22 0.09 0.50 0.02 -0.04 7.69 8.25 1i76A1 ALA 239 H 0.07 0.46 -0.24 -0.55 8.40 8.14 1i76A1 ALA 239 HA 0.02 -0.04 0.45 -0.75 4.34 4.01 1i76A1 ALA 239 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1i76A1 ILE 240 H 0.01 0.29 -0.41 -0.55 8.25 7.59 1i76A1 ILE 240 HA -0.18 0.07 0.72 -0.75 4.18 4.04 1i76A1 ILE 240 HB -0.23 0.06 0.16 -0.04 1.89 1.83 1i76A1 ILE 240 HG12 -0.13 -0.05 -0.02 -0.04 1.49 1.26 1i76A1 ILE 240 HG13 -0.05 0.04 -0.02 -0.04 1.21 1.14 1i76A1 ILE 240 HG23 -0.83 0.01 -0.04 -0.04 0.93 0.03 1i76A1 ILE 240 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.72 1i76A1 TYR 241 H 0.10 0.59 0.14 -0.55 8.29 8.57 1i76A1 TYR 241 HA 0.04 0.17 0.86 -0.75 4.56 4.88 1i76A1 TYR 241 HB2 0.08 0.14 0.05 -0.04 3.06 3.28 1i76A1 TYR 241 HB3 0.05 -0.13 0.12 -0.04 2.98 2.98 1i76A1 TYR 241 HD2 0.08 0.03 0.03 -0.04 7.15 7.24 1i76A1 TYR 241 HE2 0.13 0.11 0.06 -0.04 6.85 7.11 1i76A1 GLY 242 H 0.08 0.51 -0.04 -0.55 8.43 8.43 1i76A1 GLY 242 HA2 0.07 0.06 0.26 -0.51 4.01 3.89 1i76A1 GLY 242 HA3 0.07 0.05 0.42 -0.51 4.01 4.04