============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 7 0.840 19.246 4.359 -6.885 -99.200 -91.000 TRP 29 1.040 -6.086 -4.911 9.083 -99.200 -91.000 TRP6 29 1.020 -7.802 -5.611 7.622 -99.200 -91.000 HIS 35 0.900 -12.388 7.326 5.651 -99.200 -91.000 TYR 44 0.840 -0.425 -5.265 3.165 -99.200 -91.000 TYR 48 0.840 3.258 1.229 9.011 -99.200 -91.000 PHE 57 1.000 -5.735 2.259 -3.684 -99.200 -91.000 TYR 65 0.840 -12.046 7.795 -7.812 -99.200 -91.000 PHE 75 1.000 -9.435 6.330 9.594 -99.200 -91.000 HIS 78 0.900 -11.078 0.775 17.003 -99.200 -91.000 TYR 84 0.840 -10.468 16.975 8.950 -99.200 -91.000 TYR 97 0.840 10.333 20.045 -11.218 -99.200 -91.000 HIS 113 0.900 -25.129 12.419 1.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o3dA17 MET 106 HA 0.01 -0.11 0.22 -0.75 4.52 3.88 2o3dA17 MET 106 HB2 0.00 -0.03 -0.06 -0.04 2.15 2.02 2o3dA17 MET 106 HB3 0.00 0.00 0.05 -0.04 2.03 2.04 2o3dA17 MET 106 HG2 0.00 0.01 0.14 -0.04 2.63 2.74 2o3dA17 MET 106 HG3 0.00 -0.01 -0.01 -0.04 2.56 2.51 2o3dA17 MET 106 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2o3dA17 ALA 107 H 0.01 -0.01 -0.04 -0.55 8.40 7.81 2o3dA17 ALA 107 HA -0.01 0.06 0.43 -0.75 4.34 4.07 2o3dA17 ALA 107 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.36 2o3dA17 PRO 108 HA -0.06 0.15 0.41 -0.51 4.44 4.43 2o3dA17 PRO 108 HB2 0.05 -0.01 0.15 -0.04 2.28 2.43 2o3dA17 PRO 108 HB3 -0.03 0.07 0.07 -0.04 2.02 2.10 2o3dA17 PRO 108 HG2 0.04 0.06 -0.04 -0.04 2.03 2.05 2o3dA17 PRO 108 HG3 0.02 0.09 0.04 -0.04 2.03 2.13 2o3dA17 PRO 108 HD2 0.01 0.02 0.09 -0.04 3.68 3.76 2o3dA17 PRO 108 HD3 -0.00 0.19 0.07 -0.04 3.65 3.86 2o3dA17 ARG 109 H -0.00 0.69 -0.03 -0.55 8.46 8.57 2o3dA17 ARG 109 HA 0.02 0.04 0.24 -0.75 4.34 3.89 2o3dA17 ARG 109 HB2 0.04 -0.01 -0.11 -0.04 1.90 1.79 2o3dA17 ARG 109 HB3 0.13 0.14 -0.04 -0.04 1.80 1.99 2o3dA17 ARG 109 HG2 0.05 -0.02 0.12 -0.04 1.67 1.78 2o3dA17 ARG 109 HG3 0.04 -0.01 0.04 -0.04 1.67 1.70 2o3dA17 ARG 109 HD2 0.16 0.05 -0.02 -0.04 3.22 3.37 2o3dA17 ARG 109 HD3 0.07 0.00 0.02 -0.04 3.22 3.27 2o3dA17 GLY 110 H 0.02 -0.06 -0.53 -0.55 8.43 7.32 2o3dA17 GLY 110 HA2 0.02 -0.02 0.29 -0.51 4.01 3.79 2o3dA17 GLY 110 HA3 0.02 0.10 0.41 -0.51 4.01 4.04 2o3dA17 ARG 111 H 0.04 0.57 0.14 -0.55 8.46 8.66 2o3dA17 ARG 111 HA 0.05 0.08 0.85 -0.75 4.34 4.56 2o3dA17 ARG 111 HB2 0.02 -0.06 -0.05 -0.04 1.90 1.76 2o3dA17 ARG 111 HB3 0.01 0.03 0.18 -0.04 1.80 1.98 2o3dA17 ARG 111 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 2o3dA17 ARG 111 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 2o3dA17 ARG 111 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 2o3dA17 ARG 111 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2o3dA17 TYR 112 H 0.15 0.12 0.01 -0.55 8.29 8.01 2o3dA17 TYR 112 HA -0.00 0.14 0.73 -0.75 4.56 4.68 2o3dA17 TYR 112 HB2 -0.00 0.12 -0.03 -0.04 3.06 3.11 2o3dA17 TYR 112 HB3 0.00 -0.05 0.06 -0.04 2.98 2.95 2o3dA17 TYR 112 HD2 -0.00 0.13 -0.13 -0.04 7.15 7.11 2o3dA17 TYR 112 HE2 -0.00 -0.07 -0.08 -0.04 6.85 6.66 2o3dA17 GLY 113 H 0.10 -0.10 0.03 -0.55 8.43 7.92 2o3dA17 GLY 113 HA2 0.03 -0.06 0.29 -0.51 4.01 3.77 2o3dA17 GLY 113 HA3 -0.03 0.12 0.36 -0.51 4.01 3.95 2o3dA17 PRO 114 HA 0.06 0.05 0.43 -0.51 4.44 4.47 2o3dA17 PRO 114 HB2 0.01 -0.04 -0.03 -0.04 2.28 2.18 2o3dA17 PRO 114 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 2o3dA17 PRO 114 HG2 -0.02 0.08 -0.00 -0.04 2.03 2.05 2o3dA17 PRO 114 HG3 -0.00 -0.00 0.06 -0.04 2.03 2.04 2o3dA17 PRO 114 HD2 -0.03 0.15 0.20 -0.04 3.68 3.95 2o3dA17 PRO 114 HD3 0.00 0.06 0.16 -0.04 3.65 3.83 2o3dA17 PRO 115 HA 0.12 0.15 0.36 -0.51 4.44 4.56 2o3dA17 PRO 115 HB2 0.04 -0.17 0.22 -0.04 2.28 2.33 2o3dA17 PRO 115 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 2o3dA17 PRO 115 HG2 0.05 0.07 0.17 -0.04 2.03 2.28 2o3dA17 PRO 115 HG3 0.10 0.09 0.12 -0.04 2.03 2.30 2o3dA17 PRO 115 HD2 0.04 0.02 0.23 -0.04 3.68 3.94 2o3dA17 PRO 115 HD3 0.08 0.14 0.25 -0.04 3.65 4.08 2o3dA17 SER 116 H 0.01 0.08 0.05 -0.55 8.46 8.06 2o3dA17 SER 116 HA -0.00 -0.03 0.29 -0.75 4.49 3.99 2o3dA17 SER 116 HB2 -0.03 0.19 0.06 -0.04 3.95 4.12 2o3dA17 SER 116 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.90 2o3dA17 ARG 117 H 0.00 -0.08 -0.07 -0.55 8.46 7.76 2o3dA17 ARG 117 HA -0.01 0.25 0.92 -0.75 4.34 4.74 2o3dA17 ARG 117 HB2 0.02 -0.07 -0.06 -0.04 1.90 1.75 2o3dA17 ARG 117 HB3 0.01 -0.04 -0.08 -0.04 1.80 1.65 2o3dA17 ARG 117 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 2o3dA17 ARG 117 HG3 -0.01 0.30 -0.19 -0.04 1.67 1.74 2o3dA17 ARG 117 HD2 0.06 -0.04 -0.04 -0.04 3.22 3.15 2o3dA17 ARG 117 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.12 2o3dA17 ARG 118 H 0.00 0.04 0.16 -0.55 8.46 8.11 2o3dA17 ARG 118 HA -0.01 0.20 0.84 -0.75 4.34 4.61 2o3dA17 ARG 118 HB2 -0.00 0.01 0.02 -0.04 1.90 1.89 2o3dA17 ARG 118 HB3 -0.01 -0.07 -0.05 -0.04 1.80 1.63 2o3dA17 ARG 118 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 2o3dA17 ARG 118 HG3 -0.01 0.19 -0.23 -0.04 1.67 1.58 2o3dA17 ARG 118 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.08 2o3dA17 ARG 118 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.12 2o3dA17 SER 119 H -0.02 0.20 0.01 -0.55 8.46 8.10 2o3dA17 SER 119 HA -0.01 0.10 0.54 -0.75 4.49 4.37 2o3dA17 SER 119 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 2o3dA17 SER 119 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 2o3dA17 GLU 120 H -0.03 0.16 -0.02 -0.55 8.60 8.16 2o3dA17 GLU 120 HA -0.02 0.25 0.91 -0.75 4.29 4.68 2o3dA17 GLU 120 HB2 -0.02 0.07 0.20 -0.04 2.09 2.29 2o3dA17 GLU 120 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.88 2o3dA17 GLU 120 HG2 -0.03 -0.12 -0.05 -0.04 2.34 2.09 2o3dA17 GLU 120 HG3 -0.04 0.13 -0.09 -0.04 2.34 2.29 2o3dA17 ASN 121 H -0.03 0.03 -0.21 -0.55 8.53 7.77 2o3dA17 ASN 121 HA -0.08 -0.04 0.37 -0.75 4.76 4.25 2o3dA17 ASN 121 HB2 -0.04 -0.07 -0.14 -0.04 2.88 2.59 2o3dA17 ASN 121 HB3 -0.06 0.39 -0.11 -0.04 2.79 2.97 2o3dA17 ASN 121 HD21 0.02 0.21 -0.40 -0.04 7.03 6.82 2o3dA17 ASN 121 HD22 -0.20 -0.10 -0.08 -0.04 7.74 7.32 2o3dA17 ARG 122 H -0.09 0.18 0.11 -0.55 8.46 8.10 2o3dA17 ARG 122 HA -0.13 0.22 0.84 -0.75 4.34 4.51 2o3dA17 ARG 122 HB2 -0.05 0.07 -0.18 -0.04 1.90 1.70 2o3dA17 ARG 122 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 2o3dA17 ARG 122 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.52 2o3dA17 ARG 122 HG3 -0.02 -0.02 -0.33 -0.04 1.67 1.26 2o3dA17 ARG 122 HD2 -0.01 0.11 0.05 -0.04 3.22 3.32 2o3dA17 ARG 122 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 2o3dA17 VAL 123 H -0.14 0.48 0.33 -0.55 8.24 8.36 2o3dA17 VAL 123 HA -0.05 -0.01 1.21 -0.75 4.13 4.52 2o3dA17 VAL 123 HB -0.02 0.14 0.05 -0.04 2.12 2.25 2o3dA17 VAL 123 HG13 -0.20 -0.00 -0.26 -0.04 0.97 0.46 2o3dA17 VAL 123 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 2o3dA17 VAL 124 H 0.00 0.71 0.39 -0.55 8.24 8.79 2o3dA17 VAL 124 HA 0.02 0.23 1.16 -0.75 4.13 4.79 2o3dA17 VAL 124 HB 0.02 -0.04 0.02 -0.04 2.12 2.08 2o3dA17 VAL 124 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2o3dA17 VAL 124 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 2o3dA17 VAL 125 H 0.02 0.76 0.33 -0.55 8.24 8.79 2o3dA17 VAL 125 HA 0.01 0.49 1.08 -0.75 4.13 4.96 2o3dA17 VAL 125 HB -0.05 -0.15 -0.11 -0.04 2.12 1.77 2o3dA17 VAL 125 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.72 2o3dA17 VAL 125 HG23 0.01 -0.02 -0.39 -0.04 0.95 0.51 2o3dA17 SER 126 H -0.00 0.33 0.33 -0.55 8.46 8.57 2o3dA17 SER 126 HA 0.01 0.19 1.07 -0.75 4.49 5.01 2o3dA17 SER 126 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 2o3dA17 SER 126 HB3 0.02 0.02 0.17 -0.04 3.93 4.10 2o3dA17 GLY 127 H 0.02 0.21 0.27 -0.55 8.43 8.38 2o3dA17 GLY 127 HA2 0.04 0.02 0.38 -0.51 4.01 3.95 2o3dA17 GLY 127 HA3 0.05 0.27 0.59 -0.51 4.01 4.41 2o3dA17 LEU 128 H 0.00 0.49 -0.09 -0.55 8.37 8.23 2o3dA17 LEU 128 HA -0.04 0.08 0.36 -0.75 4.35 4.00 2o3dA17 LEU 128 HB2 -0.02 -0.03 -0.53 -0.04 1.64 1.01 2o3dA17 LEU 128 HB3 -0.00 0.15 -0.27 -0.04 1.64 1.47 2o3dA17 LEU 128 HG -0.21 -0.00 -0.19 -0.04 1.64 1.19 2o3dA17 LEU 128 HD13 -0.25 -0.01 -0.40 -0.04 0.93 0.23 2o3dA17 LEU 128 HD23 -0.10 -0.02 -0.29 -0.04 0.89 0.44 2o3dA17 PRO 129 HA 0.06 0.15 0.32 -0.51 4.44 4.46 2o3dA17 PRO 129 HB2 0.07 -0.09 -0.05 -0.04 2.28 2.16 2o3dA17 PRO 129 HB3 0.08 0.08 -0.09 -0.04 2.02 2.05 2o3dA17 PRO 129 HG2 0.17 0.00 -0.28 -0.04 2.03 1.88 2o3dA17 PRO 129 HG3 0.23 -0.00 -0.16 -0.04 2.03 2.06 2o3dA17 PRO 129 HD2 0.13 0.00 -0.03 -0.04 3.68 3.74 2o3dA17 PRO 129 HD3 0.31 0.20 -0.01 -0.04 3.65 4.10 2o3dA17 PRO 130 HA 0.04 0.17 0.39 -0.51 4.44 4.53 2o3dA17 PRO 130 HB2 0.03 0.00 -0.02 -0.04 2.28 2.25 2o3dA17 PRO 130 HB3 0.03 0.06 0.10 -0.04 2.02 2.16 2o3dA17 PRO 130 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 2o3dA17 PRO 130 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 2o3dA17 PRO 130 HD2 0.04 0.07 0.16 -0.04 3.68 3.91 2o3dA17 PRO 130 HD3 0.04 0.19 0.15 -0.04 3.65 3.98 2o3dA17 SER 131 H 0.06 0.12 -0.27 -0.55 8.46 7.82 2o3dA17 SER 131 HA 0.07 0.20 0.89 -0.75 4.49 4.90 2o3dA17 SER 131 HB2 0.16 -0.07 -0.06 -0.04 3.95 3.94 2o3dA17 SER 131 HB3 0.07 0.08 -0.03 -0.04 3.93 4.01 2o3dA17 GLY 132 H 0.03 0.35 0.08 -0.55 8.43 8.35 2o3dA17 GLY 132 HA2 -0.22 -0.05 0.41 -0.51 4.01 3.64 2o3dA17 GLY 132 HA3 0.02 0.12 0.23 -0.51 4.01 3.88 2o3dA17 SER 133 H -0.15 0.14 0.16 -0.55 8.46 8.06 2o3dA17 SER 133 HA -0.08 0.31 0.79 -0.75 4.49 4.76 2o3dA17 SER 133 HB2 -0.51 -0.20 0.16 -0.04 3.95 3.37 2o3dA17 SER 133 HB3 -0.21 0.19 0.04 -0.04 3.93 3.91 2o3dA17 TRP 134 H -0.13 0.25 0.18 -0.55 7.97 7.72 2o3dA17 TRP 134 HA -0.12 0.13 0.43 -0.75 4.62 4.31 2o3dA17 TRP 134 HB2 -0.17 0.12 -0.08 -0.04 3.23 3.06 2o3dA17 TRP 134 HB3 -0.15 -0.00 0.12 -0.04 3.23 3.16 2o3dA17 TRP 134 HD1 -0.06 0.04 0.14 -0.04 7.22 7.30 2o3dA17 TRP 134 HE1 -0.03 0.06 0.07 -0.04 10.20 10.26 2o3dA17 TRP 134 HE3 -0.08 -0.08 -0.50 -0.04 7.59 6.88 2o3dA17 TRP 134 HZ2 -0.02 0.05 0.03 -0.04 7.44 7.45 2o3dA17 TRP 134 HZ3 -0.03 0.04 -0.05 -0.04 7.13 7.04 2o3dA17 TRP 134 HH2 -0.02 0.06 0.01 -0.04 7.19 7.19 2o3dA17 GLN 135 H -1.61 0.11 -0.00 -0.55 8.47 6.43 2o3dA17 GLN 135 HA -0.50 0.12 0.39 -0.75 4.36 3.61 2o3dA17 GLN 135 HB2 -2.24 0.04 0.10 -0.04 2.15 0.01 2o3dA17 GLN 135 HB3 -0.80 -0.01 0.01 -0.04 2.02 1.18 2o3dA17 GLN 135 HG2 -0.32 0.04 -0.10 -0.04 2.40 1.97 2o3dA17 GLN 135 HG3 -0.36 0.01 0.06 -0.04 2.39 2.06 2o3dA17 GLN 135 HE21 -0.07 0.01 -0.00 -0.04 6.97 6.86 2o3dA17 GLN 135 HE22 -0.06 0.03 -0.00 -0.04 7.69 7.62 2o3dA17 ASP 136 H -0.30 -0.02 -0.53 -0.55 8.40 7.00 2o3dA17 ASP 136 HA -0.07 0.15 0.39 -0.75 4.63 4.34 2o3dA17 ASP 136 HB2 0.04 0.05 0.11 -0.04 2.71 2.88 2o3dA17 ASP 136 HB3 0.06 0.21 0.05 -0.04 2.70 2.99 2o3dA17 LEU 137 H 0.04 0.22 -0.23 -0.55 8.37 7.86 2o3dA17 LEU 137 HA 0.15 0.13 0.43 -0.75 4.35 4.30 2o3dA17 LEU 137 HB2 -0.28 0.04 -0.01 -0.04 1.64 1.35 2o3dA17 LEU 137 HB3 -0.02 0.03 0.07 -0.04 1.64 1.68 2o3dA17 LEU 137 HG -0.00 -0.03 -0.36 -0.04 1.64 1.21 2o3dA17 LEU 137 HD13 -0.30 0.01 -0.13 -0.04 0.93 0.47 2o3dA17 LEU 137 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.58 2o3dA17 LYS 138 H 0.11 0.59 -0.07 -0.55 8.42 8.50 2o3dA17 LYS 138 HA 0.09 0.03 0.28 -0.75 4.32 3.96 2o3dA17 LYS 138 HB2 0.30 0.16 0.08 -0.04 1.87 2.38 2o3dA17 LYS 138 HB3 0.19 0.06 -0.07 -0.04 1.79 1.93 2o3dA17 LYS 138 HG2 0.11 -0.01 -0.11 -0.04 1.46 1.41 2o3dA17 LYS 138 HG3 0.13 -0.04 -0.12 -0.04 1.46 1.39 2o3dA17 LYS 138 HD2 0.05 -0.06 -0.24 -0.04 1.69 1.41 2o3dA17 LYS 138 HD3 0.46 -0.02 -0.11 -0.04 1.68 1.97 2o3dA17 LYS 138 HE2 0.28 -0.01 -0.08 -0.04 2.99 3.14 2o3dA17 LYS 138 HE3 0.12 -0.03 -0.14 -0.04 2.99 2.90 2o3dA17 ASP 139 H 0.05 0.50 -0.26 -0.55 8.40 8.14 2o3dA17 ASP 139 HA 0.03 0.04 0.43 -0.75 4.63 4.37 2o3dA17 ASP 139 HB2 -0.02 0.19 0.16 -0.04 2.71 3.00 2o3dA17 ASP 139 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 2o3dA17 HIS 140 H 0.19 0.19 -0.54 -0.55 8.41 7.71 2o3dA17 HIS 140 HA 0.04 0.13 0.66 -0.75 4.63 4.70 2o3dA17 HIS 140 HB2 0.13 0.04 0.14 -0.04 3.26 3.53 2o3dA17 HIS 140 HB3 0.30 0.01 0.18 -0.04 3.20 3.65 2o3dA17 HIS 140 HD2 -0.01 -0.00 0.08 -0.04 6.97 6.99 2o3dA17 HIS 140 HE1 0.11 -0.05 -0.38 -0.04 7.75 7.39 2o3dA17 MET 141 H 0.11 0.57 -0.07 -0.55 8.47 8.54 2o3dA17 MET 141 HA -0.04 0.19 0.72 -0.75 4.52 4.63 2o3dA17 MET 141 HB2 0.03 -0.06 -0.00 -0.04 2.15 2.08 2o3dA17 MET 141 HB3 0.10 0.01 -0.05 -0.04 2.03 2.05 2o3dA17 MET 141 HG2 0.07 0.01 -0.36 -0.04 2.63 2.31 2o3dA17 MET 141 HG3 0.00 0.12 -0.24 -0.04 2.56 2.40 2o3dA17 MET 141 HE3 -0.28 -0.01 -0.19 -0.04 2.10 1.57 2o3dA17 ARG 142 H -0.02 0.34 -0.28 -0.55 8.46 7.95 2o3dA17 ARG 142 HA -0.12 -0.07 0.23 -0.75 4.34 3.62 2o3dA17 ARG 142 HB2 -0.05 0.00 0.06 -0.04 1.90 1.88 2o3dA17 ARG 142 HB3 -0.01 0.11 0.11 -0.04 1.80 1.97 2o3dA17 ARG 142 HG2 -0.01 -0.04 0.14 -0.04 1.67 1.73 2o3dA17 ARG 142 HG3 -0.04 -0.08 -0.16 -0.04 1.67 1.34 2o3dA17 ARG 142 HD2 -0.04 -0.01 -0.28 -0.04 3.22 2.84 2o3dA17 ARG 142 HD3 -0.02 -0.07 -0.03 -0.04 3.22 3.06 2o3dA17 GLU 143 H -0.09 0.16 -0.83 -0.55 8.60 7.30 2o3dA17 GLU 143 HA -0.07 0.03 0.24 -0.75 4.29 3.75 2o3dA17 GLU 143 HB2 -0.08 0.07 -0.05 -0.04 2.09 1.99 2o3dA17 GLU 143 HB3 -0.02 -0.00 -0.07 -0.04 1.99 1.86 2o3dA17 GLU 143 HG2 -0.06 -0.01 -0.00 -0.04 2.34 2.23 2o3dA17 GLU 143 HG3 -0.05 -0.04 0.00 -0.04 2.34 2.21 2o3dA17 ALA 144 H -0.13 0.47 -0.63 -0.55 8.40 7.56 2o3dA17 ALA 144 HA -0.07 0.04 0.35 -0.75 4.34 3.91 2o3dA17 ALA 144 HB3 -0.19 -0.02 -0.02 -0.04 1.41 1.15 2o3dA17 GLY 145 H -0.20 0.72 -0.30 -0.55 8.43 8.11 2o3dA17 GLY 145 HA2 -0.16 0.05 0.24 -0.51 4.01 3.62 2o3dA17 GLY 145 HA3 -0.20 -0.04 0.70 -0.51 4.01 3.96 2o3dA17 ASP 146 H -0.12 0.10 0.08 -0.55 8.40 7.91 2o3dA17 ASP 146 HA -0.06 0.23 1.00 -0.75 4.63 5.06 2o3dA17 ASP 146 HB2 -0.00 0.09 0.00 -0.04 2.71 2.76 2o3dA17 ASP 146 HB3 -0.03 0.07 0.01 -0.04 2.70 2.71 2o3dA17 VAL 147 H -0.02 0.22 0.13 -0.55 8.24 8.02 2o3dA17 VAL 147 HA 0.11 0.07 0.71 -0.75 4.13 4.27 2o3dA17 VAL 147 HB 0.04 0.03 -0.01 -0.04 2.12 2.13 2o3dA17 VAL 147 HG13 0.13 -0.02 -0.25 -0.04 0.97 0.79 2o3dA17 VAL 147 HG23 -0.11 0.03 -0.21 -0.04 0.95 0.61 2o3dA17 CYS 148 H 0.21 0.46 0.30 -0.55 8.50 8.92 2o3dA17 CYS 148 HA 0.07 0.15 0.90 -0.75 4.58 4.93 2o3dA17 CYS 148 HB2 0.12 -0.12 -0.19 -0.04 2.97 2.74 2o3dA17 CYS 148 HB3 0.11 -0.02 0.12 -0.04 2.97 3.13 2o3dA17 TYR 149 H 0.17 0.49 0.37 -0.55 8.29 8.77 2o3dA17 TYR 149 HA -0.09 0.19 0.98 -0.75 4.56 4.87 2o3dA17 TYR 149 HB2 -0.06 0.06 -0.05 -0.04 3.06 2.97 2o3dA17 TYR 149 HB3 -0.04 -0.02 0.13 -0.04 2.98 3.02 2o3dA17 TYR 149 HD2 -0.09 -0.01 -0.12 -0.04 7.15 6.88 2o3dA17 TYR 149 HE2 -0.10 -0.01 -0.09 -0.04 6.85 6.61 2o3dA17 ALA 150 H -0.69 0.24 0.17 -0.55 8.40 7.57 2o3dA17 ALA 150 HA -0.13 0.27 1.13 -0.75 4.34 4.86 2o3dA17 ALA 150 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.40 2o3dA17 ASP 151 H -0.16 0.81 0.36 -0.55 8.40 8.86 2o3dA17 ASP 151 HA -0.21 0.08 0.91 -0.75 4.63 4.65 2o3dA17 ASP 151 HB2 -0.03 -0.01 -0.17 -0.04 2.71 2.46 2o3dA17 ASP 151 HB3 -0.21 -0.03 0.03 -0.04 2.70 2.45 2o3dA17 VAL 152 H -0.12 0.15 0.15 -0.55 8.24 7.87 2o3dA17 VAL 152 HA -0.31 0.17 0.98 -0.75 4.13 4.21 2o3dA17 VAL 152 HB -0.08 0.15 -0.22 -0.04 2.12 1.93 2o3dA17 VAL 152 HG13 -0.10 0.00 -0.23 -0.04 0.97 0.60 2o3dA17 VAL 152 HG23 0.02 -0.03 -0.30 -0.04 0.95 0.60 2o3dA17 TYR 153 H -0.12 0.48 0.26 -0.55 8.29 8.36 2o3dA17 TYR 153 HA 0.03 0.19 0.99 -0.75 4.56 5.01 2o3dA17 TYR 153 HB2 0.01 0.09 0.18 -0.04 3.06 3.30 2o3dA17 TYR 153 HB3 0.02 -0.10 0.15 -0.04 2.98 3.01 2o3dA17 TYR 153 HD2 0.02 0.05 -0.12 -0.04 7.15 7.07 2o3dA17 TYR 153 HE2 0.04 0.02 -0.12 -0.04 6.85 6.74 2o3dA17 ARG 154 H 0.16 0.18 0.17 -0.55 8.46 8.42 2o3dA17 ARG 154 HA 0.07 0.21 0.45 -0.75 4.34 4.32 2o3dA17 ARG 154 HB2 0.07 -0.01 0.13 -0.04 1.90 2.05 2o3dA17 ARG 154 HB3 0.06 -0.02 0.06 -0.04 1.80 1.86 2o3dA17 ARG 154 HG2 0.04 -0.01 0.00 -0.04 1.67 1.67 2o3dA17 ARG 154 HG3 0.05 0.12 0.16 -0.04 1.67 1.96 2o3dA17 ARG 154 HD2 0.04 0.06 0.07 -0.04 3.22 3.35 2o3dA17 ARG 154 HD3 0.05 -0.03 0.06 -0.04 3.22 3.26 2o3dA17 ASP 155 H 0.12 -0.02 -0.25 -0.55 8.40 7.70 2o3dA17 ASP 155 HA 0.04 0.11 0.38 -0.75 4.63 4.41 2o3dA17 ASP 155 HB2 0.03 -0.06 0.08 -0.04 2.71 2.73 2o3dA17 ASP 155 HB3 0.06 -0.01 -0.07 -0.04 2.70 2.64 2o3dA17 GLY 156 H 0.09 0.12 -0.47 -0.55 8.43 7.62 2o3dA17 GLY 156 HA2 0.04 0.19 0.14 -0.51 4.01 3.88 2o3dA17 GLY 156 HA3 0.04 0.22 0.89 -0.51 4.01 4.65 2o3dA17 THR 157 H 0.11 0.01 0.10 -0.55 8.28 7.95 2o3dA17 THR 157 HA 0.02 0.14 0.82 -0.75 4.39 4.61 2o3dA17 THR 157 HB 0.09 0.14 0.22 -0.04 4.32 4.72 2o3dA17 THR 157 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 2o3dA17 GLY 158 H 0.01 0.87 0.41 -0.55 8.43 9.17 2o3dA17 GLY 158 HA2 -0.26 0.07 0.67 -0.51 4.01 3.98 2o3dA17 GLY 158 HA3 -0.17 0.02 0.53 -0.51 4.01 3.87 2o3dA17 VAL 159 H -0.14 0.73 0.45 -0.55 8.24 8.73 2o3dA17 VAL 159 HA 0.01 0.16 0.82 -0.75 4.13 4.37 2o3dA17 VAL 159 HB 0.04 0.06 0.15 -0.04 2.12 2.34 2o3dA17 VAL 159 HG13 0.10 -0.02 -0.08 -0.04 0.97 0.93 2o3dA17 VAL 159 HG23 0.08 -0.03 -0.08 -0.04 0.95 0.88 2o3dA17 VAL 160 H 0.01 0.50 0.31 -0.55 8.24 8.50 2o3dA17 VAL 160 HA 0.07 0.29 0.97 -0.75 4.13 4.71 2o3dA17 VAL 160 HB 0.29 -0.02 -0.09 -0.04 2.12 2.26 2o3dA17 VAL 160 HG13 0.26 0.02 -0.09 -0.04 0.97 1.12 2o3dA17 VAL 160 HG23 0.06 0.01 -0.35 -0.04 0.95 0.63 2o3dA17 GLU 161 H 0.13 0.77 0.41 -0.55 8.60 9.36 2o3dA17 GLU 161 HA -0.27 0.14 1.06 -0.75 4.29 4.48 2o3dA17 GLU 161 HB2 0.09 -0.19 0.27 -0.04 2.09 2.21 2o3dA17 GLU 161 HB3 -0.02 0.37 0.25 -0.04 1.99 2.54 2o3dA17 GLU 161 HG2 -0.05 0.22 0.18 -0.04 2.34 2.65 2o3dA17 GLU 161 HG3 0.03 -0.20 -0.31 -0.04 2.34 1.82 2o3dA17 PHE 162 H -0.41 0.16 0.10 -0.55 8.34 7.64 2o3dA17 PHE 162 HA 0.02 -0.02 0.88 -0.75 4.62 4.75 2o3dA17 PHE 162 HB2 0.02 0.06 -0.08 -0.04 3.15 3.11 2o3dA17 PHE 162 HB3 0.01 0.25 0.17 -0.04 3.06 3.45 2o3dA17 PHE 162 HD2 0.03 -0.13 -0.65 -0.04 7.28 6.50 2o3dA17 PHE 162 HE2 0.04 0.03 -0.18 -0.04 7.38 7.24 2o3dA17 PHE 162 HZ 0.04 0.01 -0.16 -0.04 7.32 7.17 2o3dA17 VAL 163 H 0.17 0.28 0.12 -0.55 8.24 8.26 2o3dA17 VAL 163 HA 0.06 0.16 0.51 -0.75 4.13 4.11 2o3dA17 VAL 163 HB 0.05 -0.16 0.19 -0.04 2.12 2.15 2o3dA17 VAL 163 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2o3dA17 VAL 163 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 2o3dA17 ARG 164 H 0.07 0.05 0.11 -0.55 8.46 8.15 2o3dA17 ARG 164 HA 0.04 0.22 0.64 -0.75 4.34 4.48 2o3dA17 ARG 164 HB2 0.03 0.06 0.15 -0.04 1.90 2.10 2o3dA17 ARG 164 HB3 0.04 -0.19 0.01 -0.04 1.80 1.62 2o3dA17 ARG 164 HG2 0.03 -0.07 0.09 -0.04 1.67 1.68 2o3dA17 ARG 164 HG3 0.02 0.09 0.10 -0.04 1.67 1.84 2o3dA17 ARG 164 HD2 0.01 0.05 0.03 -0.04 3.22 3.27 2o3dA17 ARG 164 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 2o3dA17 LYS 165 H 0.04 0.22 0.17 -0.55 8.42 8.30 2o3dA17 LYS 165 HA 0.04 0.14 0.46 -0.75 4.32 4.21 2o3dA17 LYS 165 HB2 0.02 0.11 0.11 -0.04 1.87 2.06 2o3dA17 LYS 165 HB3 0.03 0.01 0.10 -0.04 1.79 1.88 2o3dA17 LYS 165 HG2 0.02 0.07 -0.01 -0.04 1.46 1.49 2o3dA17 LYS 165 HG3 0.03 -0.09 -0.02 -0.04 1.46 1.34 2o3dA17 LYS 165 HD2 -0.00 -0.06 0.05 -0.04 1.69 1.63 2o3dA17 LYS 165 HD3 0.00 0.07 0.00 -0.04 1.68 1.71 2o3dA17 LYS 165 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2o3dA17 LYS 165 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2o3dA17 GLU 166 H 0.05 0.10 -0.06 -0.55 8.60 8.15 2o3dA17 GLU 166 HA 0.07 0.10 0.36 -0.75 4.29 4.07 2o3dA17 GLU 166 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 2o3dA17 GLU 166 HB3 0.04 -0.01 0.02 -0.04 1.99 2.00 2o3dA17 GLU 166 HG2 0.04 0.05 -0.02 -0.04 2.34 2.36 2o3dA17 GLU 166 HG3 0.09 0.03 -0.10 -0.04 2.34 2.31 2o3dA17 ASP 167 H 0.10 0.07 -0.56 -0.55 8.40 7.47 2o3dA17 ASP 167 HA 0.06 0.19 0.41 -0.75 4.63 4.53 2o3dA17 ASP 167 HB2 0.08 -0.10 0.05 -0.04 2.71 2.70 2o3dA17 ASP 167 HB3 0.29 0.05 -0.12 -0.04 2.70 2.88 2o3dA17 MET 168 H 0.22 0.23 -0.39 -0.55 8.47 7.99 2o3dA17 MET 168 HA 0.30 0.04 0.33 -0.75 4.52 4.43 2o3dA17 MET 168 HB2 -0.05 0.01 0.09 -0.04 2.15 2.15 2o3dA17 MET 168 HB3 0.05 0.17 0.21 -0.04 2.03 2.42 2o3dA17 MET 168 HG2 -0.02 -0.02 -0.28 -0.04 2.63 2.26 2o3dA17 MET 168 HG3 -0.20 -0.04 -0.11 -0.04 2.56 2.17 2o3dA17 MET 168 HE3 0.02 0.03 -0.02 -0.04 2.10 2.09 2o3dA17 THR 169 H 0.11 0.38 -0.03 -0.55 8.28 8.19 2o3dA17 THR 169 HA 0.07 0.02 0.33 -0.75 4.39 4.06 2o3dA17 THR 169 HB 0.09 0.08 0.06 -0.04 4.32 4.50 2o3dA17 THR 169 HG23 0.04 0.01 -0.04 -0.04 1.22 1.18 2o3dA17 TYR 170 H 0.24 0.30 -0.51 -0.55 8.29 7.77 2o3dA17 TYR 170 HA 0.04 0.03 0.41 -0.75 4.56 4.28 2o3dA17 TYR 170 HB2 0.04 0.07 0.14 -0.04 3.06 3.26 2o3dA17 TYR 170 HB3 0.04 0.12 0.17 -0.04 2.98 3.28 2o3dA17 TYR 170 HD2 0.00 -0.03 -0.20 -0.04 7.15 6.88 2o3dA17 TYR 170 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2o3dA17 ALA 171 H 0.33 0.58 -0.14 -0.55 8.40 8.63 2o3dA17 ALA 171 HA 0.20 0.00 0.47 -0.75 4.34 4.26 2o3dA17 ALA 171 HB3 0.30 0.03 0.05 -0.04 1.41 1.74 2o3dA17 VAL 172 H 0.15 0.51 -0.13 -0.55 8.24 8.22 2o3dA17 VAL 172 HA 0.07 0.06 0.25 -0.75 4.13 3.75 2o3dA17 VAL 172 HB 0.03 0.02 -0.03 -0.04 2.12 2.10 2o3dA17 VAL 172 HG13 0.05 -0.03 -0.37 -0.04 0.97 0.58 2o3dA17 VAL 172 HG23 0.06 0.06 -0.04 -0.04 0.95 0.98 2o3dA17 ARG 173 H 0.02 0.24 -0.51 -0.55 8.46 7.65 2o3dA17 ARG 173 HA -0.02 0.08 0.70 -0.75 4.34 4.35 2o3dA17 ARG 173 HB2 -0.09 0.03 0.20 -0.04 1.90 2.00 2o3dA17 ARG 173 HB3 -0.07 -0.06 0.00 -0.04 1.80 1.63 2o3dA17 ARG 173 HG2 0.01 -0.08 -0.01 -0.04 1.67 1.54 2o3dA17 ARG 173 HG3 -0.00 -0.11 -0.05 -0.04 1.67 1.47 2o3dA17 ARG 173 HD2 -0.02 0.03 0.03 -0.04 3.22 3.22 2o3dA17 ARG 173 HD3 -0.00 -0.07 -0.01 -0.04 3.22 3.10 2o3dA17 LYS 174 H -0.17 0.67 0.15 -0.55 8.42 8.52 2o3dA17 LYS 174 HA -0.13 0.13 0.71 -0.75 4.32 4.28 2o3dA17 LYS 174 HB2 -0.76 0.19 0.23 -0.04 1.87 1.49 2o3dA17 LYS 174 HB3 -0.23 -0.01 -0.04 -0.04 1.79 1.48 2o3dA17 LYS 174 HG2 -0.35 -0.02 0.01 -0.04 1.46 1.05 2o3dA17 LYS 174 HG3 -0.18 0.03 0.06 -0.04 1.46 1.32 2o3dA17 LYS 174 HD2 -0.22 -0.00 -0.05 -0.04 1.69 1.38 2o3dA17 LYS 174 HD3 -0.56 -0.00 0.02 -0.04 1.68 1.11 2o3dA17 LYS 174 HE2 -0.19 -0.05 -0.01 -0.04 2.99 2.71 2o3dA17 LYS 174 HE3 -0.68 0.00 0.01 -0.04 2.99 2.28 2o3dA17 LEU 175 H -0.00 0.16 0.18 -0.55 8.37 8.16 2o3dA17 LEU 175 HA 0.03 0.07 0.35 -0.75 4.35 4.04 2o3dA17 LEU 175 HB2 0.08 0.18 0.18 -0.04 1.64 2.04 2o3dA17 LEU 175 HB3 0.06 -0.10 0.06 -0.04 1.64 1.61 2o3dA17 LEU 175 HG 0.11 -0.03 -0.00 -0.04 1.64 1.68 2o3dA17 LEU 175 HD13 0.00 -0.06 0.03 -0.04 0.93 0.87 2o3dA17 LEU 175 HD23 0.00 0.00 -0.07 -0.04 0.89 0.79 2o3dA17 ASP 176 H 0.01 0.01 -1.05 -0.55 8.40 6.82 2o3dA17 ASP 176 HA 0.04 -0.26 0.40 -0.75 4.63 4.06 2o3dA17 ASP 176 HB2 0.01 0.36 -0.01 -0.04 2.71 3.04 2o3dA17 ASP 176 HB3 0.01 0.07 -0.02 -0.04 2.70 2.71 2o3dA17 ASN 177 H 0.06 -0.13 0.36 -0.55 8.53 8.27 2o3dA17 ASN 177 HA 0.10 0.20 0.52 -0.75 4.76 4.83 2o3dA17 ASN 177 HB2 0.04 -0.10 -0.13 -0.04 2.88 2.66 2o3dA17 ASN 177 HB3 0.06 0.17 0.26 -0.04 2.79 3.25 2o3dA17 ASN 177 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 2o3dA17 ASN 177 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.64 2o3dA17 THR 178 H 0.12 0.24 0.25 -0.55 8.28 8.35 2o3dA17 THR 178 HA 0.11 0.24 0.92 -0.75 4.39 4.91 2o3dA17 THR 178 HB 0.23 -0.05 -0.06 -0.04 4.32 4.40 2o3dA17 THR 178 HG23 0.05 0.03 -0.12 -0.04 1.22 1.14 2o3dA17 LYS 179 H 0.09 0.18 0.12 -0.55 8.42 8.26 2o3dA17 LYS 179 HA -0.31 0.14 0.73 -0.75 4.32 4.13 2o3dA17 LYS 179 HB2 -0.14 0.00 0.08 -0.04 1.87 1.78 2o3dA17 LYS 179 HB3 -0.01 -0.02 0.22 -0.04 1.79 1.94 2o3dA17 LYS 179 HG2 -0.13 -0.05 0.00 -0.04 1.46 1.24 2o3dA17 LYS 179 HG3 -0.13 0.02 -0.12 -0.04 1.46 1.19 2o3dA17 LYS 179 HD2 -0.32 0.08 -0.02 -0.04 1.69 1.39 2o3dA17 LYS 179 HD3 -0.80 0.02 -0.03 -0.04 1.68 0.83 2o3dA17 LYS 179 HE2 -0.27 -0.05 -0.08 -0.04 2.99 2.54 2o3dA17 LYS 179 HE3 -0.28 -0.00 -0.05 -0.04 2.99 2.61 2o3dA17 PHE 180 H -0.04 0.56 0.47 -0.55 8.34 8.78 2o3dA17 PHE 180 HA -1.35 0.05 0.49 -0.75 4.62 3.07 2o3dA17 PHE 180 HB2 -0.27 -0.03 0.02 -0.04 3.15 2.84 2o3dA17 PHE 180 HB3 -0.21 0.08 0.01 -0.04 3.06 2.89 2o3dA17 PHE 180 HD2 -0.56 0.05 -0.11 -0.04 7.28 6.62 2o3dA17 PHE 180 HE2 -0.11 0.07 -0.33 -0.04 7.38 6.97 2o3dA17 PHE 180 HZ -0.14 -0.21 -0.20 -0.04 7.32 6.73 2o3dA17 ARG 181 H -1.48 0.17 0.16 -0.55 8.46 6.76 2o3dA17 ARG 181 HA -0.46 0.23 1.02 -0.75 4.34 4.36 2o3dA17 ARG 181 HB2 -0.25 0.05 -0.08 -0.04 1.90 1.57 2o3dA17 ARG 181 HB3 -0.30 -0.05 0.02 -0.04 1.80 1.43 2o3dA17 ARG 181 HG2 -0.17 -0.02 -0.05 -0.04 1.67 1.40 2o3dA17 ARG 181 HG3 -0.21 0.10 0.06 -0.04 1.67 1.58 2o3dA17 ARG 181 HD2 -0.12 0.00 -0.08 -0.04 3.22 2.99 2o3dA17 ARG 181 HD3 -0.10 0.01 -0.06 -0.04 3.22 3.03 2o3dA17 SER 182 H -0.34 0.73 0.28 -0.55 8.46 8.59 2o3dA17 SER 182 HA -0.36 0.11 0.83 -0.75 4.49 4.31 2o3dA17 SER 182 HB2 0.00 0.12 0.23 -0.04 3.95 4.27 2o3dA17 SER 182 HB3 -0.11 0.07 0.02 -0.04 3.93 3.88 2o3dA17 HIS 183 H -0.01 0.14 0.16 -0.55 8.41 8.15 2o3dA17 HIS 183 HA -0.11 0.18 0.48 -0.75 4.63 4.42 2o3dA17 HIS 183 HB2 -0.08 0.06 0.12 -0.04 3.26 3.32 2o3dA17 HIS 183 HB3 -0.10 -0.01 0.09 -0.04 3.20 3.14 2o3dA17 HIS 183 HD2 -0.08 0.02 -0.04 -0.04 6.97 6.83 2o3dA17 HIS 183 HE1 -0.03 0.01 -0.22 -0.04 7.75 7.47 2o3dA17 GLU 184 H 0.15 0.02 -0.49 -0.55 8.60 7.73 2o3dA17 GLU 184 HA -0.14 0.21 0.63 -0.75 4.29 4.24 2o3dA17 GLU 184 HB2 0.01 -0.05 -0.01 -0.04 2.09 2.01 2o3dA17 GLU 184 HB3 0.01 0.00 0.00 -0.04 1.99 1.96 2o3dA17 GLU 184 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 2o3dA17 GLU 184 HG3 -0.05 0.06 0.14 -0.04 2.34 2.44 2o3dA17 GLY 185 H -0.05 0.21 -0.59 -0.55 8.43 7.46 2o3dA17 GLY 185 HA2 -0.06 0.05 0.25 -0.51 4.01 3.74 2o3dA17 GLY 185 HA3 -0.05 0.07 0.39 -0.51 4.01 3.91 2o3dA17 GLU 186 H -0.06 -0.02 -0.23 -0.55 8.60 7.74 2o3dA17 GLU 186 HA -0.05 0.24 0.93 -0.75 4.29 4.66 2o3dA17 GLU 186 HB2 -0.02 -0.13 -0.08 -0.04 2.09 1.82 2o3dA17 GLU 186 HB3 -0.03 0.08 -0.05 -0.04 1.99 1.96 2o3dA17 GLU 186 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 2o3dA17 GLU 186 HG3 -0.02 0.03 0.07 -0.04 2.34 2.38 2o3dA17 THR 187 H -0.05 0.18 0.19 -0.55 8.28 8.06 2o3dA17 THR 187 HA -0.18 0.26 1.05 -0.75 4.39 4.77 2o3dA17 THR 187 HB -0.16 0.02 0.00 -0.04 4.32 4.15 2o3dA17 THR 187 HG23 -0.14 0.03 -0.05 -0.04 1.22 1.02 2o3dA17 ALA 188 H -0.17 0.64 0.27 -0.55 8.40 8.59 2o3dA17 ALA 188 HA 0.03 0.05 0.50 -0.75 4.34 4.17 2o3dA17 ALA 188 HB3 0.09 0.06 -0.14 -0.04 1.41 1.39 2o3dA17 TYR 189 H 0.25 0.16 0.16 -0.55 8.29 8.31 2o3dA17 TYR 189 HA 0.06 0.30 1.09 -0.75 4.56 5.25 2o3dA17 TYR 189 HB2 0.03 -0.05 0.19 -0.04 3.06 3.19 2o3dA17 TYR 189 HB3 0.03 0.07 -0.00 -0.04 2.98 3.04 2o3dA17 TYR 189 HD2 0.03 0.03 -0.09 -0.04 7.15 7.08 2o3dA17 TYR 189 HE2 0.02 0.00 -0.07 -0.04 6.85 6.76 2o3dA17 ILE 190 H 0.10 0.37 0.33 -0.55 8.25 8.51 2o3dA17 ILE 190 HA 0.04 0.33 0.96 -0.75 4.18 4.75 2o3dA17 ILE 190 HB -0.06 -0.06 0.05 -0.04 1.89 1.78 2o3dA17 ILE 190 HG12 0.05 0.01 0.01 -0.04 1.49 1.51 2o3dA17 ILE 190 HG13 0.08 -0.07 -0.00 -0.04 1.21 1.17 2o3dA17 ILE 190 HG23 -0.16 0.03 -0.28 -0.04 0.93 0.48 2o3dA17 ILE 190 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 2o3dA17 ARG 191 H 0.02 0.26 0.22 -0.55 8.46 8.41 2o3dA17 ARG 191 HA 0.05 0.00 1.07 -0.75 4.34 4.71 2o3dA17 ARG 191 HB2 0.03 -0.04 0.01 -0.04 1.90 1.86 2o3dA17 ARG 191 HB3 0.03 0.05 -0.06 -0.04 1.80 1.77 2o3dA17 ARG 191 HG2 0.02 0.02 -0.04 -0.04 1.67 1.64 2o3dA17 ARG 191 HG3 0.04 -0.01 0.11 -0.04 1.67 1.76 2o3dA17 ARG 191 HD2 0.07 0.13 -0.20 -0.04 3.22 3.18 2o3dA17 ARG 191 HD3 0.05 -0.03 -0.31 -0.04 3.22 2.89 2o3dA17 VAL 192 H 0.05 0.12 0.18 -0.55 8.24 8.03 2o3dA17 VAL 192 HA 0.04 0.36 0.98 -0.75 4.13 4.75 2o3dA17 VAL 192 HB 0.07 0.08 -0.15 -0.04 2.12 2.08 2o3dA17 VAL 192 HG13 0.11 -0.04 -0.18 -0.04 0.97 0.82 2o3dA17 VAL 192 HG23 0.08 0.02 -0.26 -0.04 0.95 0.75 2o3dA17 LYS 193 H 0.03 0.40 0.31 -0.55 8.42 8.60 2o3dA17 LYS 193 HA 0.02 0.13 0.65 -0.75 4.32 4.36 2o3dA17 LYS 193 HB2 0.01 -0.05 -0.07 -0.04 1.87 1.71 2o3dA17 LYS 193 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 2o3dA17 LYS 193 HG2 0.01 0.22 -0.07 -0.04 1.46 1.58 2o3dA17 LYS 193 HG3 0.02 -0.09 -0.83 -0.04 1.46 0.52 2o3dA17 LYS 193 HD2 0.00 0.00 -0.06 -0.04 1.69 1.60 2o3dA17 LYS 193 HD3 0.01 0.03 -0.10 -0.04 1.68 1.57 2o3dA17 LYS 193 HE2 0.01 -0.05 -0.14 -0.04 2.99 2.77 2o3dA17 LYS 193 HE3 0.01 0.01 -0.09 -0.04 2.99 2.87 2o3dA17 VAL 194 H 0.00 0.19 0.13 -0.55 8.24 8.01 2o3dA17 VAL 194 HA -0.03 0.03 0.56 -0.75 4.13 3.95 2o3dA17 VAL 194 HB -0.00 0.02 0.10 -0.04 2.12 2.19 2o3dA17 VAL 194 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.77 2o3dA17 VAL 194 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 2o3dA17 ASP 195 H -0.03 0.40 0.50 -0.55 8.40 8.72 2o3dA17 ASP 195 HA -0.00 -0.03 0.35 -0.75 4.63 4.19 2o3dA17 ASP 195 HB2 -0.02 0.01 -0.14 -0.04 2.71 2.51 2o3dA17 ASP 195 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.79 2o3dA17 GLY 196 H -0.00 0.14 0.32 -0.55 8.43 8.35 2o3dA17 GLY 196 HA2 0.00 0.00 0.41 -0.51 4.01 3.91 2o3dA17 GLY 196 HA3 0.00 -0.02 0.42 -0.51 4.01 3.91 2o3dA17 PRO 197 HA -0.00 0.01 0.23 -0.51 4.44 4.17 2o3dA17 PRO 197 HB2 -0.00 0.16 0.02 -0.04 2.28 2.42 2o3dA17 PRO 197 HB3 -0.00 -0.05 0.14 -0.04 2.02 2.07 2o3dA17 PRO 197 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 2o3dA17 PRO 197 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.03 2o3dA17 PRO 197 HD2 -0.00 0.10 0.10 -0.04 3.68 3.84 2o3dA17 PRO 197 HD3 -0.00 0.26 0.22 -0.04 3.65 4.08 2o3dA17 ARG 198 H 0.01 0.09 0.11 -0.55 8.46 8.12 2o3dA17 ARG 198 HA 0.02 0.07 0.63 -0.75 4.34 4.30 2o3dA17 ARG 198 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 2o3dA17 ARG 198 HB3 0.02 0.04 0.19 -0.04 1.80 2.01 2o3dA17 ARG 198 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 2o3dA17 ARG 198 HG3 0.03 -0.14 -0.27 -0.04 1.67 1.24 2o3dA17 ARG 198 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2o3dA17 ARG 198 HD3 0.02 0.01 0.09 -0.04 3.22 3.29 2o3dA17 SER 199 H 0.03 0.16 0.22 -0.55 8.46 8.32 2o3dA17 SER 199 HA 0.04 0.11 0.31 -0.75 4.49 4.20 2o3dA17 SER 199 HB2 0.04 0.03 0.07 -0.04 3.95 4.04 2o3dA17 SER 199 HB3 0.04 -0.04 0.19 -0.04 3.93 4.07 2o3dA17 PRO 200 HA 0.03 0.04 0.29 -0.51 4.44 4.29 2o3dA17 PRO 200 HB2 0.03 0.01 -0.07 -0.04 2.28 2.21 2o3dA17 PRO 200 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 2o3dA17 PRO 200 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 2o3dA17 PRO 200 HG3 0.03 0.06 0.07 -0.04 2.03 2.14 2o3dA17 PRO 200 HD2 0.03 -0.03 0.05 -0.04 3.68 3.69 2o3dA17 PRO 200 HD3 0.03 0.11 0.17 -0.04 3.65 3.93 2o3dA17 SER 201 H 0.04 0.11 -0.90 -0.55 8.46 7.16 2o3dA17 SER 201 HA 0.06 0.03 0.85 -0.75 4.49 4.68 2o3dA17 SER 201 HB2 0.03 0.05 0.12 -0.04 3.95 4.11 2o3dA17 SER 201 HB3 0.04 0.03 0.04 -0.04 3.93 3.99 2o3dA17 TYR 202 H 0.17 0.06 0.15 -0.55 8.29 8.11 2o3dA17 TYR 202 HA 0.00 0.13 0.37 -0.75 4.56 4.31 2o3dA17 TYR 202 HB2 0.00 0.04 0.12 -0.04 3.06 3.19 2o3dA17 TYR 202 HB3 0.00 -0.05 -0.00 -0.04 2.98 2.89 2o3dA17 TYR 202 HD2 0.00 0.04 -0.01 -0.04 7.15 7.14 2o3dA17 TYR 202 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 2o3dA17 GLY 203 H -1.07 0.17 0.07 -0.55 8.43 7.06 2o3dA17 GLY 203 HA2 -0.16 0.08 0.76 -0.51 4.01 4.18 2o3dA17 GLY 203 HA3 -0.21 0.10 0.34 -0.51 4.01 3.74 2o3dA17 ARG 204 H -0.15 0.17 0.01 -0.55 8.46 7.93 2o3dA17 ARG 204 HA -0.20 0.24 0.80 -0.75 4.34 4.43 2o3dA17 ARG 204 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 2o3dA17 ARG 204 HB3 -0.01 0.03 0.17 -0.04 1.80 1.95 2o3dA17 ARG 204 HG2 0.18 0.03 -0.02 -0.04 1.67 1.83 2o3dA17 ARG 204 HG3 -0.22 -0.10 -0.21 -0.04 1.67 1.09 2o3dA17 ARG 204 HD2 0.24 0.01 -0.04 -0.04 3.22 3.39 2o3dA17 ARG 204 HD3 0.07 -0.00 -0.06 -0.04 3.22 3.19 2o3dA17 SER 205 H -0.11 0.16 -0.50 -0.55 8.46 7.47 2o3dA17 SER 205 HA -0.04 0.18 0.56 -0.75 4.49 4.44 2o3dA17 SER 205 HB2 -0.04 -0.05 -0.23 -0.04 3.95 3.60 2o3dA17 SER 205 HB3 -0.03 0.01 0.05 -0.04 3.93 3.92 2o3dA17 ARG 206 H -0.03 0.08 0.09 -0.55 8.46 8.05 2o3dA17 ARG 206 HA -0.02 -0.01 0.40 -0.75 4.34 3.97 2o3dA17 ARG 206 HB2 -0.03 -0.09 -0.19 -0.04 1.90 1.55 2o3dA17 ARG 206 HB3 -0.04 0.25 0.43 -0.04 1.80 2.40 2o3dA17 ARG 206 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 2o3dA17 ARG 206 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 2o3dA17 ARG 206 HD2 -0.01 -0.04 0.07 -0.04 3.22 3.20 2o3dA17 ARG 206 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 2o3dA17 SER 207 H -0.02 -0.03 0.09 -0.55 8.46 7.96 2o3dA17 SER 207 HA -0.01 0.13 0.31 -0.75 4.49 4.16 2o3dA17 SER 207 HB2 -0.02 0.16 -0.59 -0.04 3.95 3.46 2o3dA17 SER 207 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.83 2o3dA17 ARG 208 H -0.01 0.07 0.18 -0.55 8.46 8.14 2o3dA17 ARG 208 HA -0.01 0.15 0.83 -0.75 4.34 4.56 2o3dA17 ARG 208 HB2 -0.01 -0.01 0.15 -0.04 1.90 1.99 2o3dA17 ARG 208 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 2o3dA17 ARG 208 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 2o3dA17 ARG 208 HG3 -0.01 0.02 0.05 -0.04 1.67 1.69 2o3dA17 ARG 208 HD2 -0.01 0.09 -0.20 -0.04 3.22 3.06 2o3dA17 ARG 208 HD3 -0.01 -0.18 0.01 -0.04 3.22 2.99 2o3dA17 SER 209 H -0.01 0.01 0.15 -0.55 8.46 8.06 2o3dA17 SER 209 HA -0.01 0.15 0.36 -0.75 4.49 4.24 2o3dA17 SER 209 HB2 -0.02 0.00 0.18 -0.04 3.95 4.08 2o3dA17 SER 209 HB3 -0.01 0.22 -0.02 -0.04 3.93 4.09 2o3dA17 ARG 210 H -0.01 -0.03 0.14 -0.55 8.46 8.01 2o3dA17 ARG 210 HA -0.02 0.27 0.89 -0.75 4.34 4.73 2o3dA17 ARG 210 HB2 -0.01 0.01 0.10 -0.04 1.90 1.97 2o3dA17 ARG 210 HB3 -0.01 -0.08 0.20 -0.04 1.80 1.86 2o3dA17 ARG 210 HG2 -0.01 -0.02 -0.26 -0.04 1.67 1.34 2o3dA17 ARG 210 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 2o3dA17 ARG 210 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2o3dA17 ARG 210 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 2o3dA17 SER 211 H -0.01 0.04 0.09 -0.55 8.46 8.04 2o3dA17 SER 211 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 2o3dA17 SER 211 HB2 -0.00 0.19 0.12 -0.04 3.95 4.21 2o3dA17 SER 211 HB3 -0.00 0.00 0.00 -0.04 3.93 3.90 2o3dA17 ARG 212 H -0.00 0.14 0.09 -0.55 8.46 8.15 2o3dA17 ARG 212 HA -0.00 0.17 0.91 -0.75 4.34 4.66 2o3dA17 ARG 212 HB2 0.00 0.03 0.12 -0.04 1.90 2.01 2o3dA17 ARG 212 HB3 -0.00 0.02 0.05 -0.04 1.80 1.82 2o3dA17 ARG 212 HG2 -0.01 -0.03 -0.20 -0.04 1.67 1.40 2o3dA17 ARG 212 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.69 2o3dA17 ARG 212 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.19 2o3dA17 ARG 212 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2o3dA17 SER 213 H 0.00 0.18 0.04 -0.55 8.46 8.14 2o3dA17 SER 213 HA 0.02 -0.01 0.39 -0.75 4.49 4.13 2o3dA17 SER 213 HB2 0.01 -0.06 -0.26 -0.04 3.95 3.60 2o3dA17 SER 213 HB3 0.01 0.09 0.19 -0.04 3.93 4.18 2o3dA17 ARG 214 H 0.02 0.26 0.09 -0.55 8.46 8.28 2o3dA17 ARG 214 HA 0.01 0.02 0.46 -0.75 4.34 4.09 2o3dA17 ARG 214 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 2o3dA17 ARG 214 HB3 0.01 0.18 -0.20 -0.04 1.80 1.75 2o3dA17 ARG 214 HG2 0.01 -0.01 -0.38 -0.04 1.67 1.25 2o3dA17 ARG 214 HG3 0.02 0.03 -0.13 -0.04 1.67 1.55 2o3dA17 ARG 214 HD2 0.01 0.08 -0.11 -0.04 3.22 3.15 2o3dA17 ARG 214 HD3 0.01 0.04 -0.15 -0.04 3.22 3.08 2o3dA17 SER 215 H 0.02 0.13 0.14 -0.55 8.46 8.20 2o3dA17 SER 215 HA 0.02 0.04 0.36 -0.75 4.49 4.16 2o3dA17 SER 215 HB2 0.01 -0.06 -0.07 -0.04 3.95 3.79 2o3dA17 SER 215 HB3 0.02 0.23 0.11 -0.04 3.93 4.26 2o3dA17 LEU 216 H 0.02 -0.09 -0.30 -0.55 8.37 7.46 2o3dA17 LEU 216 HA 0.02 0.28 0.71 -0.75 4.35 4.60 2o3dA17 LEU 216 HB2 0.02 -0.05 -0.11 -0.04 1.64 1.47 2o3dA17 LEU 216 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 2o3dA17 LEU 216 HG 0.01 -0.06 0.08 -0.04 1.64 1.63 2o3dA17 LEU 216 HD13 0.04 0.04 -0.04 -0.04 0.93 0.93 2o3dA17 LEU 216 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 2o3dA17 GLU 217 H 0.00 0.13 0.04 -0.55 8.60 8.22 2o3dA17 GLU 217 HA 0.03 -0.00 0.38 -0.75 4.29 3.94 2o3dA17 GLU 217 HB2 0.05 -0.06 -0.45 -0.04 2.09 1.59 2o3dA17 GLU 217 HB3 0.12 0.06 0.23 -0.04 1.99 2.36 2o3dA17 GLU 217 HG2 0.07 -0.00 -0.03 -0.04 2.34 2.34 2o3dA17 GLU 217 HG3 0.16 0.00 -0.01 -0.04 2.34 2.44 2o3dA17 HIS 218 H 0.09 0.76 -0.04 -0.55 8.41 8.67 2o3dA17 HIS 218 HA 0.00 0.15 0.34 -0.75 4.63 4.37 2o3dA17 HIS 218 HB2 0.00 -0.04 -0.12 -0.04 3.26 3.06 2o3dA17 HIS 218 HB3 0.00 0.01 0.02 -0.04 3.20 3.19 2o3dA17 HIS 218 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.92 2o3dA17 HIS 218 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.64