============================================================================= 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 5.866 -26.329 -12.691 -99.200 -91.000 TRP 29 1.040 -6.043 -4.837 9.379 -99.200 -91.000 TRP6 29 1.020 -7.739 -5.567 7.909 -99.200 -91.000 HIS 35 0.900 -12.766 7.589 5.912 -99.200 -91.000 TYR 44 0.840 -1.009 -5.369 3.415 -99.200 -91.000 TYR 48 0.840 4.756 0.776 8.423 -99.200 -91.000 PHE 57 1.000 -6.296 1.809 -2.727 -99.200 -91.000 TYR 65 0.840 -12.012 7.668 -7.228 -99.200 -91.000 PHE 75 1.000 -9.456 6.533 9.592 -99.200 -91.000 HIS 78 0.900 -14.109 0.234 13.310 -99.200 -91.000 TYR 84 0.840 -9.929 17.454 9.867 -99.200 -91.000 TYR 97 0.840 16.127 10.080 1.063 -99.200 -91.000 HIS 113 0.900 55.823 24.475 -1.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o3dA19 MET 106 HA 0.00 -0.05 0.16 -0.75 4.52 3.88 2o3dA19 MET 106 HB2 0.00 0.00 0.00 -0.04 2.15 2.11 2o3dA19 MET 106 HB3 0.00 -0.09 0.06 -0.04 2.03 1.96 2o3dA19 MET 106 HG2 0.00 -0.01 0.03 -0.04 2.63 2.61 2o3dA19 MET 106 HG3 0.00 0.01 0.05 -0.04 2.56 2.57 2o3dA19 MET 106 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 2o3dA19 ALA 107 H 0.01 0.03 -0.00 -0.55 8.40 7.89 2o3dA19 ALA 107 HA 0.01 0.24 0.88 -0.75 4.34 4.71 2o3dA19 ALA 107 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2o3dA19 PRO 108 HA 0.00 0.04 0.46 -0.51 4.44 4.43 2o3dA19 PRO 108 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.24 2o3dA19 PRO 108 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 2o3dA19 PRO 108 HG2 -0.00 0.04 -0.08 -0.04 2.03 1.96 2o3dA19 PRO 108 HG3 0.00 0.02 -0.02 -0.04 2.03 1.98 2o3dA19 PRO 108 HD2 0.00 0.26 -0.21 -0.04 3.68 3.68 2o3dA19 PRO 108 HD3 0.00 -0.05 -0.19 -0.04 3.65 3.37 2o3dA19 ARG 109 H -0.01 0.00 0.08 -0.55 8.46 7.99 2o3dA19 ARG 109 HA -0.02 -0.08 0.36 -0.75 4.34 3.85 2o3dA19 ARG 109 HB2 -0.01 -0.06 -0.25 -0.04 1.90 1.54 2o3dA19 ARG 109 HB3 -0.01 0.21 0.02 -0.04 1.80 1.98 2o3dA19 ARG 109 HG2 -0.02 0.04 -0.00 -0.04 1.67 1.65 2o3dA19 ARG 109 HG3 -0.02 -0.19 0.14 -0.04 1.67 1.56 2o3dA19 ARG 109 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2o3dA19 ARG 109 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2o3dA19 GLY 110 H -0.04 0.03 0.12 -0.55 8.43 7.99 2o3dA19 GLY 110 HA2 -0.09 -0.02 0.38 -0.51 4.01 3.77 2o3dA19 GLY 110 HA3 -0.04 0.11 0.43 -0.51 4.01 3.99 2o3dA19 ARG 111 H -0.10 0.04 0.08 -0.55 8.46 7.93 2o3dA19 ARG 111 HA 0.01 0.25 0.85 -0.75 4.34 4.70 2o3dA19 ARG 111 HB2 -0.00 -0.03 -0.23 -0.04 1.90 1.59 2o3dA19 ARG 111 HB3 -0.00 0.03 -0.05 -0.04 1.80 1.73 2o3dA19 ARG 111 HG2 0.06 0.09 0.10 -0.04 1.67 1.88 2o3dA19 ARG 111 HG3 0.08 0.03 0.14 -0.04 1.67 1.88 2o3dA19 ARG 111 HD2 0.03 0.11 -0.02 -0.04 3.22 3.30 2o3dA19 ARG 111 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 2o3dA19 TYR 112 H 0.19 0.15 0.14 -0.55 8.29 8.22 2o3dA19 TYR 112 HA -0.00 0.19 0.90 -0.75 4.56 4.89 2o3dA19 TYR 112 HB2 -0.00 0.00 0.04 -0.04 3.06 3.05 2o3dA19 TYR 112 HB3 -0.00 0.02 0.11 -0.04 2.98 3.07 2o3dA19 TYR 112 HD2 -0.00 -0.01 -0.01 -0.04 7.15 7.08 2o3dA19 TYR 112 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.78 2o3dA19 GLY 113 H 0.15 0.18 0.17 -0.55 8.43 8.38 2o3dA19 GLY 113 HA2 0.05 0.22 0.90 -0.51 4.01 4.68 2o3dA19 GLY 113 HA3 0.04 0.01 0.23 -0.51 4.01 3.78 2o3dA19 PRO 114 HA 0.02 0.08 0.50 -0.51 4.44 4.52 2o3dA19 PRO 114 HB2 0.01 0.12 0.09 -0.04 2.28 2.46 2o3dA19 PRO 114 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2o3dA19 PRO 114 HG2 0.01 0.02 0.17 -0.04 2.03 2.19 2o3dA19 PRO 114 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 2o3dA19 PRO 114 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 2o3dA19 PRO 114 HD3 0.03 0.14 0.18 -0.04 3.65 3.95 2o3dA19 PRO 115 HA 0.01 0.01 0.34 -0.51 4.44 4.29 2o3dA19 PRO 115 HB2 -0.00 0.12 0.05 -0.04 2.28 2.41 2o3dA19 PRO 115 HB3 0.01 -0.06 0.16 -0.04 2.02 2.08 2o3dA19 PRO 115 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2o3dA19 PRO 115 HG3 0.02 0.04 0.14 -0.04 2.03 2.19 2o3dA19 PRO 115 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 2o3dA19 PRO 115 HD3 0.02 0.33 0.46 -0.04 3.65 4.42 2o3dA19 SER 116 H -0.00 0.02 0.11 -0.55 8.46 8.03 2o3dA19 SER 116 HA -0.00 0.13 0.39 -0.75 4.49 4.26 2o3dA19 SER 116 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 2o3dA19 SER 116 HB3 -0.02 0.02 -0.00 -0.04 3.93 3.89 2o3dA19 ARG 117 H -0.01 -0.08 0.14 -0.55 8.46 7.96 2o3dA19 ARG 117 HA -0.01 0.14 0.54 -0.75 4.34 4.25 2o3dA19 ARG 117 HB2 -0.01 0.19 -0.14 -0.04 1.90 1.90 2o3dA19 ARG 117 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 2o3dA19 ARG 117 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 2o3dA19 ARG 117 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 2o3dA19 ARG 117 HD2 -0.01 -0.01 -0.17 -0.04 3.22 2.99 2o3dA19 ARG 117 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 2o3dA19 ARG 118 H -0.01 0.07 0.19 -0.55 8.46 8.16 2o3dA19 ARG 118 HA -0.02 0.03 0.42 -0.75 4.34 4.01 2o3dA19 ARG 118 HB2 -0.02 0.32 0.09 -0.04 1.90 2.26 2o3dA19 ARG 118 HB3 -0.01 -0.04 -0.16 -0.04 1.80 1.55 2o3dA19 ARG 118 HG2 -0.01 -0.00 -0.08 -0.04 1.67 1.54 2o3dA19 ARG 118 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.68 2o3dA19 ARG 118 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 2o3dA19 ARG 118 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 2o3dA19 SER 119 H -0.02 0.19 0.15 -0.55 8.46 8.23 2o3dA19 SER 119 HA -0.00 0.20 0.91 -0.75 4.49 4.84 2o3dA19 SER 119 HB2 0.00 -0.09 0.04 -0.04 3.95 3.87 2o3dA19 SER 119 HB3 -0.01 0.04 0.00 -0.04 3.93 3.91 2o3dA19 GLU 120 H 0.01 0.16 0.09 -0.55 8.60 8.32 2o3dA19 GLU 120 HA 0.01 0.19 0.72 -0.75 4.29 4.46 2o3dA19 GLU 120 HB2 0.01 0.02 0.20 -0.04 2.09 2.28 2o3dA19 GLU 120 HB3 0.01 0.10 -0.16 -0.04 1.99 1.89 2o3dA19 GLU 120 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.26 2o3dA19 GLU 120 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 2o3dA19 ASN 121 H 0.03 0.10 -0.04 -0.55 8.53 8.08 2o3dA19 ASN 121 HA 0.05 0.27 0.93 -0.75 4.76 5.26 2o3dA19 ASN 121 HB2 0.05 -0.06 0.13 -0.04 2.88 2.97 2o3dA19 ASN 121 HB3 0.08 0.02 0.27 -0.04 2.79 3.11 2o3dA19 ASN 121 HD21 0.03 -0.30 -0.26 -0.04 7.03 6.45 2o3dA19 ASN 121 HD22 0.03 0.09 -0.08 -0.04 7.74 7.73 2o3dA19 ARG 122 H 0.05 0.12 -0.08 -0.55 8.46 8.00 2o3dA19 ARG 122 HA 0.11 0.25 1.06 -0.75 4.34 5.01 2o3dA19 ARG 122 HB2 0.06 0.08 0.08 -0.04 1.90 2.07 2o3dA19 ARG 122 HB3 0.05 -0.08 -0.07 -0.04 1.80 1.65 2o3dA19 ARG 122 HG2 0.03 -0.02 -0.08 -0.04 1.67 1.56 2o3dA19 ARG 122 HG3 0.04 -0.05 -0.04 -0.04 1.67 1.58 2o3dA19 ARG 122 HD2 0.02 0.05 -0.11 -0.04 3.22 3.13 2o3dA19 ARG 122 HD3 0.03 0.09 -0.18 -0.04 3.22 3.12 2o3dA19 VAL 123 H 0.11 0.44 0.40 -0.55 8.24 8.64 2o3dA19 VAL 123 HA 0.07 0.02 1.14 -0.75 4.13 4.60 2o3dA19 VAL 123 HB 0.10 0.20 0.02 -0.04 2.12 2.40 2o3dA19 VAL 123 HG13 0.18 0.01 -0.28 -0.04 0.97 0.83 2o3dA19 VAL 123 HG23 0.23 -0.02 -0.07 -0.04 0.95 1.05 2o3dA19 VAL 124 H 0.04 0.88 0.41 -0.55 8.24 9.02 2o3dA19 VAL 124 HA 0.01 0.30 1.14 -0.75 4.13 4.83 2o3dA19 VAL 124 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 2o3dA19 VAL 124 HG13 -0.03 0.04 0.05 -0.04 0.97 0.99 2o3dA19 VAL 124 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.84 2o3dA19 VAL 125 H -0.00 0.43 0.27 -0.55 8.24 8.39 2o3dA19 VAL 125 HA 0.01 0.48 1.09 -0.75 4.13 4.96 2o3dA19 VAL 125 HB 0.01 -0.01 -0.21 -0.04 2.12 1.87 2o3dA19 VAL 125 HG13 -0.03 -0.06 -0.16 -0.04 0.97 0.67 2o3dA19 VAL 125 HG23 -0.07 0.04 -0.11 -0.04 0.95 0.77 2o3dA19 SER 126 H -0.01 0.31 0.34 -0.55 8.46 8.56 2o3dA19 SER 126 HA -0.01 0.27 1.04 -0.75 4.49 5.03 2o3dA19 SER 126 HB2 0.01 0.02 0.10 -0.04 3.95 4.03 2o3dA19 SER 126 HB3 0.00 0.03 0.04 -0.04 3.93 3.97 2o3dA19 GLY 127 H 0.01 0.22 0.26 -0.55 8.43 8.37 2o3dA19 GLY 127 HA2 0.03 0.02 0.38 -0.51 4.01 3.92 2o3dA19 GLY 127 HA3 0.04 0.25 0.56 -0.51 4.01 4.35 2o3dA19 LEU 128 H -0.01 0.21 -0.06 -0.55 8.37 7.97 2o3dA19 LEU 128 HA -0.09 0.12 0.46 -0.75 4.35 4.08 2o3dA19 LEU 128 HB2 -0.02 -0.01 -0.12 -0.04 1.64 1.44 2o3dA19 LEU 128 HB3 -0.04 0.09 -0.15 -0.04 1.64 1.50 2o3dA19 LEU 128 HG -0.08 -0.05 -0.26 -0.04 1.64 1.21 2o3dA19 LEU 128 HD13 -0.38 0.00 -0.18 -0.04 0.93 0.33 2o3dA19 LEU 128 HD23 -0.07 -0.06 -0.48 -0.04 0.89 0.24 2o3dA19 PRO 129 HA 0.04 0.17 0.34 -0.51 4.44 4.48 2o3dA19 PRO 129 HB2 0.04 -0.14 -0.10 -0.04 2.28 2.04 2o3dA19 PRO 129 HB3 0.07 0.14 -0.12 -0.04 2.02 2.07 2o3dA19 PRO 129 HG2 0.23 -0.11 -0.27 -0.04 2.03 1.84 2o3dA19 PRO 129 HG3 0.37 0.10 -0.15 -0.04 2.03 2.30 2o3dA19 PRO 129 HD2 0.02 -0.00 0.07 -0.04 3.68 3.72 2o3dA19 PRO 129 HD3 0.21 0.28 0.07 -0.04 3.65 4.17 2o3dA19 PRO 130 HA 0.02 0.14 0.36 -0.51 4.44 4.46 2o3dA19 PRO 130 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 2o3dA19 PRO 130 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 2o3dA19 PRO 130 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 2o3dA19 PRO 130 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 2o3dA19 PRO 130 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 2o3dA19 PRO 130 HD3 0.02 0.20 0.13 -0.04 3.65 3.96 2o3dA19 SER 131 H 0.01 0.10 -0.39 -0.55 8.46 7.63 2o3dA19 SER 131 HA 0.00 0.25 0.73 -0.75 4.49 4.72 2o3dA19 SER 131 HB2 -0.02 0.02 -0.05 -0.04 3.95 3.86 2o3dA19 SER 131 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.82 2o3dA19 GLY 132 H 0.04 0.44 -0.65 -0.55 8.43 7.71 2o3dA19 GLY 132 HA2 0.15 -0.02 0.62 -0.51 4.01 4.24 2o3dA19 GLY 132 HA3 0.06 0.11 0.19 -0.51 4.01 3.86 2o3dA19 SER 133 H 0.00 0.08 0.16 -0.55 8.46 8.16 2o3dA19 SER 133 HA 0.01 0.35 0.82 -0.75 4.49 4.92 2o3dA19 SER 133 HB2 -0.09 0.14 0.03 -0.04 3.95 3.99 2o3dA19 SER 133 HB3 -0.32 -0.26 0.07 -0.04 3.93 3.38 2o3dA19 TRP 134 H 0.03 0.24 0.17 -0.55 7.97 7.86 2o3dA19 TRP 134 HA -0.07 0.07 0.36 -0.75 4.62 4.23 2o3dA19 TRP 134 HB2 -0.19 0.29 0.03 -0.04 3.23 3.32 2o3dA19 TRP 134 HB3 -0.10 -0.01 0.17 -0.04 3.23 3.26 2o3dA19 TRP 134 HD1 -0.03 0.04 0.12 -0.04 7.22 7.31 2o3dA19 TRP 134 HE1 -0.01 0.06 0.05 -0.04 10.20 10.26 2o3dA19 TRP 134 HE3 -0.10 -0.04 -0.47 -0.04 7.59 6.93 2o3dA19 TRP 134 HZ2 -0.01 0.04 0.02 -0.04 7.44 7.45 2o3dA19 TRP 134 HZ3 -0.03 0.05 -0.07 -0.04 7.13 7.04 2o3dA19 TRP 134 HH2 -0.01 0.05 -0.00 -0.04 7.19 7.19 2o3dA19 GLN 135 H -1.62 0.10 -0.03 -0.55 8.47 6.37 2o3dA19 GLN 135 HA -0.56 0.16 0.43 -0.75 4.36 3.63 2o3dA19 GLN 135 HB2 -2.65 0.03 0.09 -0.04 2.15 -0.41 2o3dA19 GLN 135 HB3 -0.75 -0.00 0.01 -0.04 2.02 1.24 2o3dA19 GLN 135 HG2 -0.34 -0.00 0.06 -0.04 2.40 2.08 2o3dA19 GLN 135 HG3 -0.57 0.05 0.01 -0.04 2.39 1.84 2o3dA19 GLN 135 HE21 -0.16 0.02 -0.01 -0.04 6.97 6.78 2o3dA19 GLN 135 HE22 -0.17 0.03 -0.03 -0.04 7.69 7.48 2o3dA19 ASP 136 H -0.26 -0.02 -0.36 -0.55 8.40 7.21 2o3dA19 ASP 136 HA -0.01 0.11 0.37 -0.75 4.63 4.35 2o3dA19 ASP 136 HB2 0.16 0.05 0.13 -0.04 2.71 3.01 2o3dA19 ASP 136 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 2o3dA19 LEU 137 H 0.05 0.42 -0.17 -0.55 8.37 8.12 2o3dA19 LEU 137 HA 0.07 0.09 0.30 -0.75 4.35 4.06 2o3dA19 LEU 137 HB2 -0.28 0.03 -0.03 -0.04 1.64 1.32 2o3dA19 LEU 137 HB3 -0.02 0.03 0.01 -0.04 1.64 1.61 2o3dA19 LEU 137 HG 0.01 -0.00 -0.39 -0.04 1.64 1.22 2o3dA19 LEU 137 HD13 -0.26 0.01 -0.13 -0.04 0.93 0.50 2o3dA19 LEU 137 HD23 -0.04 -0.01 -0.22 -0.04 0.89 0.58 2o3dA19 LYS 138 H 0.08 0.43 -0.28 -0.55 8.42 8.08 2o3dA19 LYS 138 HA 0.11 0.02 0.29 -0.75 4.32 3.98 2o3dA19 LYS 138 HB2 0.17 0.09 0.07 -0.04 1.87 2.16 2o3dA19 LYS 138 HB3 0.15 0.02 0.07 -0.04 1.79 1.99 2o3dA19 LYS 138 HG2 0.09 -0.07 -0.05 -0.04 1.46 1.39 2o3dA19 LYS 138 HG3 0.10 -0.02 -0.19 -0.04 1.46 1.31 2o3dA19 LYS 138 HD2 0.18 0.02 -0.16 -0.04 1.69 1.69 2o3dA19 LYS 138 HD3 0.12 -0.04 -0.14 -0.04 1.68 1.59 2o3dA19 LYS 138 HE2 0.22 -0.01 -0.06 -0.04 2.99 3.10 2o3dA19 LYS 138 HE3 0.11 0.18 -0.11 -0.04 2.99 3.13 2o3dA19 ASP 139 H 0.08 0.61 -0.26 -0.55 8.40 8.27 2o3dA19 ASP 139 HA 0.08 0.02 0.46 -0.75 4.63 4.44 2o3dA19 ASP 139 HB2 0.03 -0.01 0.13 -0.04 2.71 2.82 2o3dA19 ASP 139 HB3 0.08 0.06 0.13 -0.04 2.70 2.94 2o3dA19 HIS 140 H 0.26 0.32 -0.43 -0.55 8.41 8.02 2o3dA19 HIS 140 HA 0.09 0.13 0.68 -0.75 4.63 4.76 2o3dA19 HIS 140 HB2 0.18 0.03 0.06 -0.04 3.26 3.49 2o3dA19 HIS 140 HB3 0.40 0.04 0.07 -0.04 3.20 3.67 2o3dA19 HIS 140 HD2 0.23 0.02 -0.23 -0.04 6.97 6.94 2o3dA19 HIS 140 HE1 0.01 0.19 0.17 -0.04 7.75 8.07 2o3dA19 MET 141 H 0.19 0.35 -0.21 -0.55 8.47 8.26 2o3dA19 MET 141 HA 0.08 0.21 0.87 -0.75 4.52 4.92 2o3dA19 MET 141 HB2 0.21 -0.02 0.07 -0.04 2.15 2.37 2o3dA19 MET 141 HB3 0.20 0.02 -0.08 -0.04 2.03 2.14 2o3dA19 MET 141 HG2 0.19 0.16 -0.01 -0.04 2.63 2.93 2o3dA19 MET 141 HG3 0.41 -0.08 -0.28 -0.04 2.56 2.57 2o3dA19 MET 141 HE3 0.31 0.01 -0.13 -0.04 2.10 2.24 2o3dA19 ARG 142 H 0.12 0.27 -0.23 -0.55 8.46 8.07 2o3dA19 ARG 142 HA 0.20 -0.06 0.33 -0.75 4.34 4.05 2o3dA19 ARG 142 HB2 0.09 -0.03 0.09 -0.04 1.90 2.01 2o3dA19 ARG 142 HB3 0.11 0.18 0.14 -0.04 1.80 2.19 2o3dA19 ARG 142 HG2 0.07 0.28 0.04 -0.04 1.67 2.01 2o3dA19 ARG 142 HG3 0.04 -0.01 -0.26 -0.04 1.67 1.40 2o3dA19 ARG 142 HD2 0.06 -0.06 0.04 -0.04 3.22 3.22 2o3dA19 ARG 142 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 2o3dA19 GLU 143 H 0.04 0.14 -0.70 -0.55 8.60 7.53 2o3dA19 GLU 143 HA 0.00 0.06 0.26 -0.75 4.29 3.86 2o3dA19 GLU 143 HB2 0.01 0.05 -0.06 -0.04 2.09 2.05 2o3dA19 GLU 143 HB3 0.05 0.01 -0.11 -0.04 1.99 1.90 2o3dA19 GLU 143 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2o3dA19 GLU 143 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.30 2o3dA19 ALA 144 H 0.03 0.37 -0.69 -0.55 8.40 7.56 2o3dA19 ALA 144 HA -0.31 0.03 0.32 -0.75 4.34 3.64 2o3dA19 ALA 144 HB3 -0.20 -0.01 0.02 -0.04 1.41 1.18 2o3dA19 GLY 145 H -0.01 0.66 -0.38 -0.55 8.43 8.14 2o3dA19 GLY 145 HA2 -0.07 0.06 0.23 -0.51 4.01 3.71 2o3dA19 GLY 145 HA3 -0.07 -0.03 0.60 -0.51 4.01 4.00 2o3dA19 ASP 146 H 0.07 0.13 -0.04 -0.55 8.40 8.02 2o3dA19 ASP 146 HA 0.09 0.22 0.96 -0.75 4.63 5.14 2o3dA19 ASP 146 HB2 0.04 -0.00 -0.06 -0.04 2.71 2.65 2o3dA19 ASP 146 HB3 0.07 -0.08 0.10 -0.04 2.70 2.75 2o3dA19 VAL 147 H 0.14 0.24 0.06 -0.55 8.24 8.12 2o3dA19 VAL 147 HA 0.05 -0.00 0.62 -0.75 4.13 4.04 2o3dA19 VAL 147 HB 0.07 0.02 0.06 -0.04 2.12 2.23 2o3dA19 VAL 147 HG13 -0.20 0.01 -0.19 -0.04 0.97 0.55 2o3dA19 VAL 147 HG23 0.26 0.01 -0.14 -0.04 0.95 1.04 2o3dA19 CYS 148 H -0.06 0.42 0.59 -0.55 8.50 8.90 2o3dA19 CYS 148 HA 0.03 0.13 0.64 -0.75 4.58 4.62 2o3dA19 CYS 148 HB2 0.04 -0.10 0.07 -0.04 2.97 2.94 2o3dA19 CYS 148 HB3 0.02 -0.03 0.00 -0.04 2.97 2.91 2o3dA19 TYR 149 H -0.03 0.42 0.31 -0.55 8.29 8.44 2o3dA19 TYR 149 HA -0.11 0.23 0.79 -0.75 4.56 4.72 2o3dA19 TYR 149 HB2 -0.09 0.08 -0.14 -0.04 3.06 2.87 2o3dA19 TYR 149 HB3 -0.08 -0.08 -0.02 -0.04 2.98 2.76 2o3dA19 TYR 149 HD2 -0.11 0.00 -0.13 -0.04 7.15 6.88 2o3dA19 TYR 149 HE2 -0.10 0.01 -0.09 -0.04 6.85 6.62 2o3dA19 ALA 150 H -1.33 0.27 0.15 -0.55 8.40 6.94 2o3dA19 ALA 150 HA -0.17 0.16 0.83 -0.75 4.34 4.40 2o3dA19 ALA 150 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 2o3dA19 ASP 151 H -0.02 0.94 0.34 -0.55 8.40 9.12 2o3dA19 ASP 151 HA 0.01 0.05 0.81 -0.75 4.63 4.74 2o3dA19 ASP 151 HB2 0.14 0.02 -0.17 -0.04 2.71 2.65 2o3dA19 ASP 151 HB3 0.28 0.00 0.10 -0.04 2.70 3.04 2o3dA19 VAL 152 H 0.11 0.13 0.03 -0.55 8.24 7.96 2o3dA19 VAL 152 HA 0.13 0.00 0.94 -0.75 4.13 4.45 2o3dA19 VAL 152 HB 0.03 0.19 -0.16 -0.04 2.12 2.14 2o3dA19 VAL 152 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.67 2o3dA19 VAL 152 HG23 0.07 0.01 -0.31 -0.04 0.95 0.68 2o3dA19 TYR 153 H 0.39 0.21 0.37 -0.55 8.29 8.71 2o3dA19 TYR 153 HA 0.03 0.06 0.47 -0.75 4.56 4.36 2o3dA19 TYR 153 HB2 0.02 0.31 0.27 -0.04 3.06 3.61 2o3dA19 TYR 153 HB3 0.02 -0.08 0.10 -0.04 2.98 2.98 2o3dA19 TYR 153 HD2 0.03 -0.03 -0.00 -0.04 7.15 7.11 2o3dA19 TYR 153 HE2 0.04 0.01 -0.04 -0.04 6.85 6.81 2o3dA19 ARG 154 H 0.06 0.14 0.13 -0.55 8.46 8.24 2o3dA19 ARG 154 HA 0.05 0.24 0.64 -0.75 4.34 4.52 2o3dA19 ARG 154 HB2 0.02 -0.00 0.12 -0.04 1.90 2.00 2o3dA19 ARG 154 HB3 0.03 -0.01 0.17 -0.04 1.80 1.95 2o3dA19 ARG 154 HG2 0.03 0.03 0.11 -0.04 1.67 1.80 2o3dA19 ARG 154 HG3 0.02 0.04 0.05 -0.04 1.67 1.74 2o3dA19 ARG 154 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 2o3dA19 ARG 154 HD3 0.02 -0.02 0.08 -0.04 3.22 3.26 2o3dA19 ASP 155 H 0.12 0.08 -0.63 -0.55 8.40 7.42 2o3dA19 ASP 155 HA 0.05 0.26 0.93 -0.75 4.63 5.11 2o3dA19 ASP 155 HB2 0.05 0.04 0.03 -0.04 2.71 2.79 2o3dA19 ASP 155 HB3 0.09 0.02 -0.03 -0.04 2.70 2.74 2o3dA19 GLY 156 H 0.06 0.08 0.07 -0.55 8.43 8.09 2o3dA19 GLY 156 HA2 0.02 0.09 0.31 -0.51 4.01 3.92 2o3dA19 GLY 156 HA3 0.02 0.18 0.71 -0.51 4.01 4.42 2o3dA19 THR 157 H 0.03 0.01 0.18 -0.55 8.28 7.94 2o3dA19 THR 157 HA -0.01 0.23 1.08 -0.75 4.39 4.94 2o3dA19 THR 157 HB -0.04 0.08 0.27 -0.04 4.32 4.58 2o3dA19 THR 157 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 2o3dA19 GLY 158 H -0.01 0.50 0.39 -0.55 8.43 8.77 2o3dA19 GLY 158 HA2 0.10 0.02 1.02 -0.51 4.01 4.64 2o3dA19 GLY 158 HA3 0.05 -0.02 0.44 -0.51 4.01 3.97 2o3dA19 VAL 159 H 0.08 0.44 0.28 -0.55 8.24 8.50 2o3dA19 VAL 159 HA 0.04 0.36 0.88 -0.75 4.13 4.66 2o3dA19 VAL 159 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 2o3dA19 VAL 159 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.80 2o3dA19 VAL 159 HG23 0.18 0.05 0.03 -0.04 0.95 1.16 2o3dA19 VAL 160 H 0.04 0.50 0.33 -0.55 8.24 8.56 2o3dA19 VAL 160 HA -0.08 0.12 0.95 -0.75 4.13 4.37 2o3dA19 VAL 160 HB -0.05 0.01 -0.03 -0.04 2.12 2.01 2o3dA19 VAL 160 HG13 -0.61 0.05 -0.04 -0.04 0.97 0.33 2o3dA19 VAL 160 HG23 -0.01 0.04 -0.30 -0.04 0.95 0.65 2o3dA19 GLU 161 H -0.24 0.94 0.37 -0.55 8.60 9.12 2o3dA19 GLU 161 HA -0.08 0.22 1.06 -0.75 4.29 4.74 2o3dA19 GLU 161 HB2 0.02 -0.09 0.09 -0.04 2.09 2.07 2o3dA19 GLU 161 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 2o3dA19 GLU 161 HG2 0.03 -0.03 -0.16 -0.04 2.34 2.14 2o3dA19 GLU 161 HG3 0.04 0.03 -0.57 -0.04 2.34 1.80 2o3dA19 PHE 162 H 0.25 0.34 0.23 -0.55 8.34 8.60 2o3dA19 PHE 162 HA 0.05 -0.02 1.17 -0.75 4.62 5.06 2o3dA19 PHE 162 HB2 0.03 0.01 -0.02 -0.04 3.15 3.13 2o3dA19 PHE 162 HB3 0.03 0.13 -0.13 -0.04 3.06 3.05 2o3dA19 PHE 162 HD2 0.05 0.00 -0.17 -0.04 7.28 7.12 2o3dA19 PHE 162 HE2 0.06 0.07 -0.17 -0.04 7.38 7.30 2o3dA19 PHE 162 HZ 0.06 0.04 -0.15 -0.04 7.32 7.22 2o3dA19 VAL 163 H 0.12 0.35 0.19 -0.55 8.24 8.34 2o3dA19 VAL 163 HA 0.07 0.04 0.47 -0.75 4.13 3.96 2o3dA19 VAL 163 HB 0.05 -0.01 0.13 -0.04 2.12 2.24 2o3dA19 VAL 163 HG13 0.06 0.03 0.11 -0.04 0.97 1.13 2o3dA19 VAL 163 HG23 0.03 0.00 0.05 -0.04 0.95 1.00 2o3dA19 ARG 164 H 0.11 0.80 0.19 -0.55 8.46 9.01 2o3dA19 ARG 164 HA 0.04 0.03 0.44 -0.75 4.34 4.10 2o3dA19 ARG 164 HB2 0.03 0.43 0.20 -0.04 1.90 2.52 2o3dA19 ARG 164 HB3 0.04 -0.08 -0.15 -0.04 1.80 1.57 2o3dA19 ARG 164 HG2 -0.00 -0.40 -0.09 -0.04 1.67 1.15 2o3dA19 ARG 164 HG3 0.01 0.03 0.14 -0.04 1.67 1.81 2o3dA19 ARG 164 HD2 -0.01 0.06 0.01 -0.04 3.22 3.23 2o3dA19 ARG 164 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.16 2o3dA19 LYS 165 H 0.03 0.23 0.20 -0.55 8.42 8.32 2o3dA19 LYS 165 HA 0.05 0.14 0.55 -0.75 4.32 4.30 2o3dA19 LYS 165 HB2 0.03 0.05 0.19 -0.04 1.87 2.09 2o3dA19 LYS 165 HB3 0.02 0.01 0.15 -0.04 1.79 1.93 2o3dA19 LYS 165 HG2 0.03 -0.01 0.13 -0.04 1.46 1.58 2o3dA19 LYS 165 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 2o3dA19 LYS 165 HD2 0.02 0.02 -0.13 -0.04 1.69 1.55 2o3dA19 LYS 165 HD3 0.02 -0.10 -0.29 -0.04 1.68 1.27 2o3dA19 LYS 165 HE2 0.02 0.00 0.01 -0.04 2.99 2.99 2o3dA19 LYS 165 HE3 0.02 0.04 0.00 -0.04 2.99 3.00 2o3dA19 GLU 166 H 0.01 0.10 -0.05 -0.55 8.60 8.12 2o3dA19 GLU 166 HA 0.02 0.10 0.39 -0.75 4.29 4.05 2o3dA19 GLU 166 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 2o3dA19 GLU 166 HB3 -0.02 0.00 0.04 -0.04 1.99 1.98 2o3dA19 GLU 166 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 2o3dA19 GLU 166 HG3 0.00 0.05 -0.16 -0.04 2.34 2.19 2o3dA19 ASP 167 H -0.02 0.04 -0.48 -0.55 8.40 7.39 2o3dA19 ASP 167 HA -0.17 0.20 0.42 -0.75 4.63 4.32 2o3dA19 ASP 167 HB2 -0.02 0.12 -0.05 -0.04 2.71 2.71 2o3dA19 ASP 167 HB3 -0.27 -0.03 -0.19 -0.04 2.70 2.17 2o3dA19 MET 168 H -0.03 0.31 -0.24 -0.55 8.47 7.97 2o3dA19 MET 168 HA -0.13 0.03 0.40 -0.75 4.52 4.07 2o3dA19 MET 168 HB2 0.13 0.07 0.22 -0.04 2.15 2.52 2o3dA19 MET 168 HB3 0.04 0.09 0.29 -0.04 2.03 2.42 2o3dA19 MET 168 HG2 0.07 -0.03 -0.27 -0.04 2.63 2.36 2o3dA19 MET 168 HG3 0.15 0.07 -0.13 -0.04 2.56 2.62 2o3dA19 MET 168 HE3 0.03 0.02 -0.01 -0.04 2.10 2.10 2o3dA19 THR 169 H 0.01 0.48 0.04 -0.55 8.28 8.26 2o3dA19 THR 169 HA 0.00 0.04 0.35 -0.75 4.39 4.03 2o3dA19 THR 169 HB 0.02 0.05 0.08 -0.04 4.32 4.43 2o3dA19 THR 169 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 2o3dA19 TYR 170 H 0.06 0.32 -0.47 -0.55 8.29 7.65 2o3dA19 TYR 170 HA -0.05 -0.00 0.43 -0.75 4.56 4.18 2o3dA19 TYR 170 HB2 -0.07 0.10 0.16 -0.04 3.06 3.21 2o3dA19 TYR 170 HB3 -0.14 0.02 0.22 -0.04 2.98 3.04 2o3dA19 TYR 170 HD2 -0.08 -0.00 -0.21 -0.04 7.15 6.82 2o3dA19 TYR 170 HE2 -0.04 -0.01 -0.10 -0.04 6.85 6.66 2o3dA19 ALA 171 H -0.04 0.65 -0.14 -0.55 8.40 8.32 2o3dA19 ALA 171 HA 0.05 -0.04 0.38 -0.75 4.34 3.98 2o3dA19 ALA 171 HB3 -0.27 0.02 0.08 -0.04 1.41 1.20 2o3dA19 VAL 172 H -0.03 0.43 -0.25 -0.55 8.24 7.84 2o3dA19 VAL 172 HA 0.02 0.03 0.19 -0.75 4.13 3.61 2o3dA19 VAL 172 HB 0.01 0.00 -0.09 -0.04 2.12 2.00 2o3dA19 VAL 172 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 2o3dA19 VAL 172 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.90 2o3dA19 ARG 173 H -0.08 0.18 -0.76 -0.55 8.46 7.24 2o3dA19 ARG 173 HA -0.06 0.11 0.69 -0.75 4.34 4.32 2o3dA19 ARG 173 HB2 -0.13 0.23 0.22 -0.04 1.90 2.18 2o3dA19 ARG 173 HB3 -0.19 -0.06 0.09 -0.04 1.80 1.60 2o3dA19 ARG 173 HG2 -0.07 -0.04 -0.01 -0.04 1.67 1.51 2o3dA19 ARG 173 HG3 -0.05 0.01 -0.03 -0.04 1.67 1.56 2o3dA19 ARG 173 HD2 -0.05 0.05 -0.07 -0.04 3.22 3.11 2o3dA19 ARG 173 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.05 2o3dA19 LYS 174 H -0.38 0.41 0.21 -0.55 8.42 8.10 2o3dA19 LYS 174 HA -0.19 0.01 0.42 -0.75 4.32 3.81 2o3dA19 LYS 174 HB2 -0.67 0.02 0.07 -0.04 1.87 1.25 2o3dA19 LYS 174 HB3 -0.27 -0.03 0.01 -0.04 1.79 1.46 2o3dA19 LYS 174 HG2 -0.58 -0.05 0.10 -0.04 1.46 0.89 2o3dA19 LYS 174 HG3 -2.38 -0.02 0.07 -0.04 1.46 -0.92 2o3dA19 LYS 174 HD2 -0.22 -0.01 0.00 -0.04 1.69 1.42 2o3dA19 LYS 174 HD3 -0.19 0.01 0.02 -0.04 1.68 1.48 2o3dA19 LYS 174 HE2 -0.22 -0.00 0.01 -0.04 2.99 2.74 2o3dA19 LYS 174 HE3 -0.11 -0.03 0.01 -0.04 2.99 2.82 2o3dA19 LEU 175 H -0.09 0.23 -0.10 -0.55 8.37 7.86 2o3dA19 LEU 175 HA 0.02 0.08 0.66 -0.75 4.35 4.36 2o3dA19 LEU 175 HB2 0.05 0.11 0.25 -0.04 1.64 2.01 2o3dA19 LEU 175 HB3 0.07 -0.08 0.12 -0.04 1.64 1.72 2o3dA19 LEU 175 HG 0.11 -0.03 -0.03 -0.04 1.64 1.64 2o3dA19 LEU 175 HD13 0.09 -0.07 0.04 -0.04 0.93 0.94 2o3dA19 LEU 175 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 2o3dA19 ASP 176 H -0.00 0.49 -0.47 -0.55 8.40 7.87 2o3dA19 ASP 176 HA 0.03 -0.03 1.00 -0.75 4.63 4.88 2o3dA19 ASP 176 HB2 -0.02 0.22 -0.24 -0.04 2.71 2.63 2o3dA19 ASP 176 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.65 2o3dA19 ASN 177 H 0.05 0.00 0.34 -0.55 8.53 8.38 2o3dA19 ASN 177 HA 0.08 0.18 0.42 -0.75 4.76 4.69 2o3dA19 ASN 177 HB2 0.03 -0.07 -0.01 -0.04 2.88 2.78 2o3dA19 ASN 177 HB3 0.04 0.18 0.03 -0.04 2.79 3.00 2o3dA19 ASN 177 HD21 0.03 0.05 0.10 -0.04 7.03 7.17 2o3dA19 ASN 177 HD22 0.00 -0.06 0.06 -0.04 7.74 7.70 2o3dA19 THR 178 H 0.10 -0.01 -0.46 -0.55 8.28 7.37 2o3dA19 THR 178 HA 0.12 0.16 0.55 -0.75 4.39 4.46 2o3dA19 THR 178 HB 0.21 -0.04 -0.03 -0.04 4.32 4.42 2o3dA19 THR 178 HG23 0.06 0.03 0.03 -0.04 1.22 1.29 2o3dA19 LYS 179 H 0.14 0.16 0.09 -0.55 8.42 8.25 2o3dA19 LYS 179 HA -0.09 0.14 0.73 -0.75 4.32 4.35 2o3dA19 LYS 179 HB2 -0.02 0.03 0.01 -0.04 1.87 1.85 2o3dA19 LYS 179 HB3 0.02 -0.01 0.16 -0.04 1.79 1.92 2o3dA19 LYS 179 HG2 -0.12 -0.02 -0.10 -0.04 1.46 1.19 2o3dA19 LYS 179 HG3 -0.21 0.05 -0.37 -0.04 1.46 0.89 2o3dA19 LYS 179 HD2 -0.70 -0.06 -0.19 -0.04 1.69 0.70 2o3dA19 LYS 179 HD3 -0.66 0.04 -0.10 -0.04 1.68 0.92 2o3dA19 LYS 179 HE2 -0.19 -0.03 -0.09 -0.04 2.99 2.64 2o3dA19 LYS 179 HE3 -0.19 0.01 -0.07 -0.04 2.99 2.69 2o3dA19 PHE 180 H 0.01 0.64 0.33 -0.55 8.34 8.76 2o3dA19 PHE 180 HA -1.26 0.02 0.45 -0.75 4.62 3.07 2o3dA19 PHE 180 HB2 -0.21 -0.01 0.06 -0.04 3.15 2.95 2o3dA19 PHE 180 HB3 -0.21 0.14 0.22 -0.04 3.06 3.16 2o3dA19 PHE 180 HD2 -0.47 0.05 -0.09 -0.04 7.28 6.73 2o3dA19 PHE 180 HE2 -0.09 0.05 -0.30 -0.04 7.38 7.00 2o3dA19 PHE 180 HZ -0.15 -0.23 -0.26 -0.04 7.32 6.64 2o3dA19 ARG 181 H -0.97 0.21 0.19 -0.55 8.46 7.34 2o3dA19 ARG 181 HA -0.41 0.17 0.98 -0.75 4.34 4.33 2o3dA19 ARG 181 HB2 -0.10 0.07 -0.02 -0.04 1.90 1.81 2o3dA19 ARG 181 HB3 -0.07 -0.02 0.16 -0.04 1.80 1.83 2o3dA19 ARG 181 HG2 -0.14 0.02 -0.24 -0.04 1.67 1.27 2o3dA19 ARG 181 HG3 -0.15 -0.02 -0.09 -0.04 1.67 1.37 2o3dA19 ARG 181 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 2o3dA19 ARG 181 HD3 -0.05 -0.01 -0.07 -0.04 3.22 3.05 2o3dA19 SER 182 H -0.57 0.64 0.22 -0.55 8.46 8.20 2o3dA19 SER 182 HA -0.65 0.11 0.64 -0.75 4.49 3.84 2o3dA19 SER 182 HB2 -0.33 -0.20 0.05 -0.04 3.95 3.43 2o3dA19 SER 182 HB3 -0.46 0.00 0.09 -0.04 3.93 3.52 2o3dA19 HIS 183 H -0.75 0.16 0.18 -0.55 8.41 7.46 2o3dA19 HIS 183 HA -0.09 0.16 0.37 -0.75 4.63 4.31 2o3dA19 HIS 183 HB2 -0.07 0.05 0.06 -0.04 3.26 3.27 2o3dA19 HIS 183 HB3 -0.07 0.06 0.11 -0.04 3.20 3.25 2o3dA19 HIS 183 HD2 -0.09 0.08 0.04 -0.04 6.97 6.96 2o3dA19 HIS 183 HE1 -0.11 0.00 -0.01 -0.04 7.75 7.59 2o3dA19 GLU 184 H -0.25 -0.04 -0.48 -0.55 8.60 7.29 2o3dA19 GLU 184 HA 0.04 0.11 0.40 -0.75 4.29 4.09 2o3dA19 GLU 184 HB2 -0.09 -0.05 0.06 -0.04 2.09 1.97 2o3dA19 GLU 184 HB3 -0.07 0.00 -0.12 -0.04 1.99 1.76 2o3dA19 GLU 184 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 2o3dA19 GLU 184 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2o3dA19 GLY 185 H -0.11 0.30 -0.36 -0.55 8.43 7.71 2o3dA19 GLY 185 HA2 -0.07 0.05 0.20 -0.51 4.01 3.68 2o3dA19 GLY 185 HA3 -0.05 0.20 0.84 -0.51 4.01 4.50 2o3dA19 GLU 186 H -0.15 0.08 0.10 -0.55 8.60 8.08 2o3dA19 GLU 186 HA -0.08 0.20 0.89 -0.75 4.29 4.55 2o3dA19 GLU 186 HB2 -0.07 -0.05 -0.21 -0.04 2.09 1.72 2o3dA19 GLU 186 HB3 -0.09 -0.06 -0.07 -0.04 1.99 1.73 2o3dA19 GLU 186 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.28 2o3dA19 GLU 186 HG3 -0.05 0.07 0.12 -0.04 2.34 2.44 2o3dA19 THR 187 H -0.10 0.18 0.17 -0.55 8.28 7.98 2o3dA19 THR 187 HA -0.24 0.40 1.12 -0.75 4.39 4.92 2o3dA19 THR 187 HB -0.22 0.00 -0.07 -0.04 4.32 3.99 2o3dA19 THR 187 HG23 -0.16 0.02 -0.14 -0.04 1.22 0.90 2o3dA19 ALA 188 H -0.19 0.55 0.24 -0.55 8.40 8.46 2o3dA19 ALA 188 HA -0.14 0.02 0.50 -0.75 4.34 3.95 2o3dA19 ALA 188 HB3 0.06 0.06 -0.09 -0.04 1.41 1.40 2o3dA19 TYR 189 H 0.13 0.12 0.15 -0.55 8.29 8.13 2o3dA19 TYR 189 HA 0.05 0.20 0.82 -0.75 4.56 4.88 2o3dA19 TYR 189 HB2 0.02 -0.05 0.15 -0.04 3.06 3.14 2o3dA19 TYR 189 HB3 0.03 0.14 -0.01 -0.04 2.98 3.10 2o3dA19 TYR 189 HD2 0.02 0.07 -0.00 -0.04 7.15 7.20 2o3dA19 TYR 189 HE2 0.01 0.00 -0.03 -0.04 6.85 6.80 2o3dA19 ILE 190 H 0.11 0.37 0.29 -0.55 8.25 8.48 2o3dA19 ILE 190 HA 0.04 0.32 1.01 -0.75 4.18 4.79 2o3dA19 ILE 190 HB -0.05 -0.07 0.05 -0.04 1.89 1.78 2o3dA19 ILE 190 HG12 0.08 0.01 0.02 -0.04 1.49 1.55 2o3dA19 ILE 190 HG13 0.06 -0.07 -0.19 -0.04 1.21 0.97 2o3dA19 ILE 190 HG23 -0.14 -0.04 -0.33 -0.04 0.93 0.37 2o3dA19 ILE 190 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.60 2o3dA19 ARG 191 H 0.02 0.28 0.21 -0.55 8.46 8.42 2o3dA19 ARG 191 HA 0.04 -0.02 1.10 -0.75 4.34 4.71 2o3dA19 ARG 191 HB2 0.02 -0.05 0.06 -0.04 1.90 1.88 2o3dA19 ARG 191 HB3 0.02 0.09 0.05 -0.04 1.80 1.92 2o3dA19 ARG 191 HG2 0.05 -0.05 -0.52 -0.04 1.67 1.10 2o3dA19 ARG 191 HG3 0.02 -0.01 -0.09 -0.04 1.67 1.55 2o3dA19 ARG 191 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 2o3dA19 ARG 191 HD3 0.03 0.04 -0.11 -0.04 3.22 3.14 2o3dA19 VAL 192 H 0.03 0.09 0.30 -0.55 8.24 8.12 2o3dA19 VAL 192 HA 0.04 0.33 1.07 -0.75 4.13 4.81 2o3dA19 VAL 192 HB 0.04 0.10 0.07 -0.04 2.12 2.29 2o3dA19 VAL 192 HG13 0.08 -0.05 -0.14 -0.04 0.97 0.82 2o3dA19 VAL 192 HG23 0.06 -0.03 -0.03 -0.04 0.95 0.91 2o3dA19 LYS 193 H 0.04 0.55 0.37 -0.55 8.42 8.82 2o3dA19 LYS 193 HA 0.02 0.14 0.77 -0.75 4.32 4.51 2o3dA19 LYS 193 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 2o3dA19 LYS 193 HB3 0.02 0.09 -0.01 -0.04 1.79 1.85 2o3dA19 LYS 193 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 2o3dA19 LYS 193 HG3 0.01 0.09 -0.71 -0.04 1.46 0.82 2o3dA19 LYS 193 HD2 0.01 -0.04 -0.19 -0.04 1.69 1.44 2o3dA19 LYS 193 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 2o3dA19 LYS 193 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2o3dA19 LYS 193 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 2o3dA19 VAL 194 H 0.02 0.18 0.13 -0.55 8.24 8.02 2o3dA19 VAL 194 HA 0.05 0.01 0.60 -0.75 4.13 4.03 2o3dA19 VAL 194 HB 0.03 -0.01 0.07 -0.04 2.12 2.17 2o3dA19 VAL 194 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 2o3dA19 VAL 194 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.85 2o3dA19 ASP 195 H 0.05 0.36 0.46 -0.55 8.40 8.72 2o3dA19 ASP 195 HA 0.02 0.01 0.31 -0.75 4.63 4.22 2o3dA19 ASP 195 HB2 0.04 -0.04 -0.10 -0.04 2.71 2.56 2o3dA19 ASP 195 HB3 0.03 -0.17 0.17 -0.04 2.70 2.69 2o3dA19 GLY 196 H 0.03 -0.02 -0.04 -0.55 8.43 7.86 2o3dA19 GLY 196 HA2 0.02 -0.05 0.40 -0.51 4.01 3.86 2o3dA19 GLY 196 HA3 0.02 0.15 0.33 -0.51 4.01 4.00 2o3dA19 PRO 197 HA 0.02 0.09 0.43 -0.51 4.44 4.47 2o3dA19 PRO 197 HB2 0.01 0.04 -0.01 -0.04 2.28 2.29 2o3dA19 PRO 197 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 2o3dA19 PRO 197 HG2 0.01 -0.04 0.16 -0.04 2.03 2.12 2o3dA19 PRO 197 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 2o3dA19 PRO 197 HD2 0.02 0.10 0.24 -0.04 3.68 4.00 2o3dA19 PRO 197 HD3 0.02 0.08 0.20 -0.04 3.65 3.91 2o3dA19 ARG 198 H 0.02 0.01 0.04 -0.55 8.46 7.97 2o3dA19 ARG 198 HA 0.03 0.08 0.50 -0.75 4.34 4.19 2o3dA19 ARG 198 HB2 0.02 -0.07 0.13 -0.04 1.90 1.93 2o3dA19 ARG 198 HB3 0.02 0.01 -0.05 -0.04 1.80 1.74 2o3dA19 ARG 198 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 2o3dA19 ARG 198 HG3 0.02 0.06 0.07 -0.04 1.67 1.78 2o3dA19 ARG 198 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2o3dA19 ARG 198 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2o3dA19 SER 199 H 0.05 0.22 0.21 -0.55 8.46 8.39 2o3dA19 SER 199 HA 0.02 0.01 0.49 -0.75 4.49 4.25 2o3dA19 SER 199 HB2 0.07 0.07 -0.36 -0.04 3.95 3.69 2o3dA19 SER 199 HB3 0.05 0.04 -0.06 -0.04 3.93 3.92 2o3dA19 PRO 200 HA -0.03 0.02 0.36 -0.51 4.44 4.28 2o3dA19 PRO 200 HB2 -0.08 0.03 0.00 -0.04 2.28 2.19 2o3dA19 PRO 200 HB3 -0.05 -0.05 0.16 -0.04 2.02 2.04 2o3dA19 PRO 200 HG2 -0.03 0.04 0.07 -0.04 2.03 2.06 2o3dA19 PRO 200 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2o3dA19 PRO 200 HD2 -0.02 0.14 0.16 -0.04 3.68 3.91 2o3dA19 PRO 200 HD3 -0.01 0.12 0.17 -0.04 3.65 3.89 2o3dA19 SER 201 H -0.09 -0.02 0.12 -0.55 8.46 7.93 2o3dA19 SER 201 HA -0.14 -0.08 0.31 -0.75 4.49 3.82 2o3dA19 SER 201 HB2 -0.42 -0.12 0.13 -0.04 3.95 3.49 2o3dA19 SER 201 HB3 -0.29 -0.05 -0.19 -0.04 3.93 3.36 2o3dA19 TYR 202 H -0.19 0.03 0.10 -0.55 8.29 7.69 2o3dA19 TYR 202 HA -0.00 -0.04 0.38 -0.75 4.56 4.14 2o3dA19 TYR 202 HB2 -0.00 0.33 0.19 -0.04 3.06 3.54 2o3dA19 TYR 202 HB3 -0.00 -0.04 0.12 -0.04 2.98 3.02 2o3dA19 TYR 202 HD2 -0.00 0.06 -0.00 -0.04 7.15 7.16 2o3dA19 TYR 202 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 2o3dA19 GLY 203 H 0.08 0.05 -0.06 -0.55 8.43 7.95 2o3dA19 GLY 203 HA2 0.05 0.05 0.35 -0.51 4.01 3.94 2o3dA19 GLY 203 HA3 0.04 0.15 0.57 -0.51 4.01 4.25 2o3dA19 ARG 204 H 0.01 0.09 -0.10 -0.55 8.46 7.91 2o3dA19 ARG 204 HA 0.00 -0.07 0.34 -0.75 4.34 3.86 2o3dA19 ARG 204 HB2 0.01 0.06 -0.45 -0.04 1.90 1.48 2o3dA19 ARG 204 HB3 0.01 0.11 -0.03 -0.04 1.80 1.84 2o3dA19 ARG 204 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.62 2o3dA19 ARG 204 HG3 -0.00 -0.04 -0.06 -0.04 1.67 1.52 2o3dA19 ARG 204 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2o3dA19 ARG 204 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2o3dA19 SER 205 H 0.00 0.02 0.02 -0.55 8.46 7.96 2o3dA19 SER 205 HA 0.01 0.30 0.83 -0.75 4.49 4.87 2o3dA19 SER 205 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 2o3dA19 SER 205 HB3 0.00 0.11 -0.07 -0.04 3.93 3.93 2o3dA19 ARG 206 H 0.00 0.07 0.13 -0.55 8.46 8.11 2o3dA19 ARG 206 HA 0.00 0.02 0.38 -0.75 4.34 3.99 2o3dA19 ARG 206 HB2 -0.00 -0.13 -0.06 -0.04 1.90 1.67 2o3dA19 ARG 206 HB3 0.00 0.15 0.15 -0.04 1.80 2.06 2o3dA19 ARG 206 HG2 0.00 0.02 0.07 -0.04 1.67 1.71 2o3dA19 ARG 206 HG3 0.00 0.05 0.06 -0.04 1.67 1.74 2o3dA19 ARG 206 HD2 -0.00 -0.07 0.04 -0.04 3.22 3.15 2o3dA19 ARG 206 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2o3dA19 SER 207 H 0.00 -0.04 -0.10 -0.55 8.46 7.78 2o3dA19 SER 207 HA 0.00 0.26 0.83 -0.75 4.49 4.83 2o3dA19 SER 207 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 2o3dA19 SER 207 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 2o3dA19 ARG 208 H 0.00 0.16 0.16 -0.55 8.46 8.23 2o3dA19 ARG 208 HA 0.00 0.18 0.91 -0.75 4.34 4.67 2o3dA19 ARG 208 HB2 0.00 0.11 0.06 -0.04 1.90 2.03 2o3dA19 ARG 208 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 2o3dA19 ARG 208 HG2 0.00 0.06 0.01 -0.04 1.67 1.70 2o3dA19 ARG 208 HG3 0.00 -0.07 0.09 -0.04 1.67 1.65 2o3dA19 ARG 208 HD2 0.00 0.08 -0.36 -0.04 3.22 2.90 2o3dA19 ARG 208 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 2o3dA19 SER 209 H 0.00 0.16 0.06 -0.55 8.46 8.14 2o3dA19 SER 209 HA 0.00 0.22 0.82 -0.75 4.49 4.78 2o3dA19 SER 209 HB2 0.00 0.01 -0.10 -0.04 3.95 3.82 2o3dA19 SER 209 HB3 0.00 0.06 0.03 -0.04 3.93 3.98 2o3dA19 ARG 210 H 0.00 0.13 0.08 -0.55 8.46 8.12 2o3dA19 ARG 210 HA 0.00 -0.01 0.33 -0.75 4.34 3.90 2o3dA19 ARG 210 HB2 0.00 -0.00 0.19 -0.04 1.90 2.05 2o3dA19 ARG 210 HB3 0.00 0.02 0.13 -0.04 1.80 1.91 2o3dA19 ARG 210 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 2o3dA19 ARG 210 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 2o3dA19 ARG 210 HD2 0.00 0.02 -0.00 -0.04 3.22 3.20 2o3dA19 ARG 210 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.10 2o3dA19 SER 211 H 0.00 0.15 0.09 -0.55 8.46 8.16 2o3dA19 SER 211 HA 0.00 -0.02 0.47 -0.75 4.49 4.19 2o3dA19 SER 211 HB2 0.00 0.06 -0.42 -0.04 3.95 3.56 2o3dA19 SER 211 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 2o3dA19 ARG 212 H 0.00 0.09 0.08 -0.55 8.46 8.08 2o3dA19 ARG 212 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 2o3dA19 ARG 212 HB2 0.00 0.27 -0.04 -0.04 1.90 2.09 2o3dA19 ARG 212 HB3 0.00 -0.00 0.15 -0.04 1.80 1.91 2o3dA19 ARG 212 HG2 0.00 0.05 0.02 -0.04 1.67 1.70 2o3dA19 ARG 212 HG3 0.00 -0.04 0.05 -0.04 1.67 1.65 2o3dA19 ARG 212 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 2o3dA19 ARG 212 HD3 0.00 -0.17 -0.29 -0.04 3.22 2.72 2o3dA19 SER 213 H 0.00 0.03 0.02 -0.55 8.46 7.96 2o3dA19 SER 213 HA 0.00 0.15 0.34 -0.75 4.49 4.22 2o3dA19 SER 213 HB2 0.00 -0.08 0.10 -0.04 3.95 3.93 2o3dA19 SER 213 HB3 0.00 0.07 -0.01 -0.04 3.93 3.96 2o3dA19 ARG 214 H 0.00 0.02 -0.16 -0.55 8.46 7.77 2o3dA19 ARG 214 HA 0.00 0.16 0.41 -0.75 4.34 4.16 2o3dA19 ARG 214 HB2 -0.00 -0.01 0.15 -0.04 1.90 1.99 2o3dA19 ARG 214 HB3 -0.00 0.14 0.07 -0.04 1.80 1.97 2o3dA19 ARG 214 HG2 -0.00 0.04 -0.09 -0.04 1.67 1.58 2o3dA19 ARG 214 HG3 -0.00 -0.16 -0.46 -0.04 1.67 1.01 2o3dA19 ARG 214 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2o3dA19 ARG 214 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2o3dA19 SER 215 H 0.00 0.25 -0.11 -0.55 8.46 8.05 2o3dA19 SER 215 HA -0.00 0.19 0.83 -0.75 4.49 4.74 2o3dA19 SER 215 HB2 0.00 0.05 -0.00 -0.04 3.95 3.96 2o3dA19 SER 215 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.95 2o3dA19 LEU 216 H -0.00 0.29 0.10 -0.55 8.37 8.22 2o3dA19 LEU 216 HA 0.01 0.17 0.62 -0.75 4.35 4.39 2o3dA19 LEU 216 HB2 0.02 -0.20 0.11 -0.04 1.64 1.53 2o3dA19 LEU 216 HB3 0.01 0.15 -0.01 -0.04 1.64 1.75 2o3dA19 LEU 216 HG 0.00 -0.06 -0.34 -0.04 1.64 1.20 2o3dA19 LEU 216 HD13 -0.01 0.00 -0.29 -0.04 0.93 0.59 2o3dA19 LEU 216 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2o3dA19 GLU 217 H 0.03 0.11 0.15 -0.55 8.60 8.34 2o3dA19 GLU 217 HA 0.00 0.22 0.84 -0.75 4.29 4.60 2o3dA19 GLU 217 HB2 0.04 0.04 0.04 -0.04 2.09 2.17 2o3dA19 GLU 217 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 2o3dA19 GLU 217 HG2 0.06 -0.17 0.16 -0.04 2.34 2.34 2o3dA19 GLU 217 HG3 0.09 0.05 -0.10 -0.04 2.34 2.34 2o3dA19 HIS 218 H 0.08 0.02 0.03 -0.55 8.41 7.99 2o3dA19 HIS 218 HA 0.00 0.25 0.48 -0.75 4.63 4.61 2o3dA19 HIS 218 HB2 0.00 -0.03 -0.25 -0.04 3.26 2.94 2o3dA19 HIS 218 HB3 0.00 0.01 0.03 -0.04 3.20 3.20 2o3dA19 HIS 218 HD2 0.00 -0.00 -0.03 -0.04 6.97 6.89 2o3dA19 HIS 218 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71