============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 4.023 -6.865 -9.084 -99.200 -91.000 HIS 20 0.900 -12.875 12.933 -0.287 -99.200 -91.000 PHE 21 1.000 -14.699 6.093 0.782 -99.200 -91.000 TYR 25 0.840 -23.459 2.983 0.259 -99.200 -91.000 TYR 29 0.840 -19.726 -1.198 3.823 -99.200 -91.000 TYR 30 0.840 -12.573 3.922 5.016 -99.200 -91.000 TYR 35 0.840 -12.266 -5.628 11.750 -99.200 -91.000 TYR 37 0.840 -12.085 -2.459 3.655 -99.200 -91.000 TYR 42 0.840 2.201 -7.929 -1.200 -99.200 -91.000 TYR 43 0.840 6.573 -0.620 -2.942 -99.200 -91.000 HIS 48 0.900 14.044 -4.162 -14.133 -99.200 -91.000 TYR 49 0.840 7.719 -0.508 -13.701 -99.200 -91.000 PHE 55 1.000 6.582 2.235 -8.786 -99.200 -91.000 HIS 57 0.900 -4.221 0.534 -14.508 -99.200 -91.000 HIS 67 0.900 -7.417 -7.738 1.871 -99.200 -91.000 PHE 78 1.000 -12.163 -9.177 0.397 -99.200 -91.000 TYR 98 0.840 6.485 7.223 -7.293 -99.200 -91.000 TYR 105 0.840 16.092 4.454 -8.194 -99.200 -91.000 TYR 106 0.840 13.596 11.873 -7.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA20 VAL 121 HA 0.03 -0.06 0.21 -0.75 4.13 3.55 1xyuA20 VAL 121 HB 0.01 -0.02 0.00 -0.04 2.12 2.07 1xyuA20 VAL 121 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 1xyuA20 VAL 121 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.90 1xyuA20 VAL 122 H 0.03 0.15 0.04 -0.55 8.24 7.91 1xyuA20 VAL 122 HA 0.05 0.21 0.64 -0.75 4.13 4.28 1xyuA20 VAL 122 HB 0.06 -0.09 0.09 -0.04 2.12 2.14 1xyuA20 VAL 122 HG13 0.19 0.03 -0.14 -0.04 0.97 1.01 1xyuA20 VAL 122 HG23 0.07 -0.01 0.11 -0.04 0.95 1.08 1xyuA20 GLY 123 H 0.01 0.40 -0.29 -0.55 8.43 8.01 1xyuA20 GLY 123 HA2 -0.00 0.08 0.46 -0.51 4.01 4.03 1xyuA20 GLY 123 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 1xyuA20 GLY 124 H -0.02 0.43 -0.34 -0.55 8.43 7.95 1xyuA20 GLY 124 HA2 -0.02 0.17 0.60 -0.51 4.01 4.25 1xyuA20 GLY 124 HA3 -0.04 -0.00 0.26 -0.51 4.01 3.72 1xyuA20 LEU 125 H -0.10 0.14 0.11 -0.55 8.37 7.97 1xyuA20 LEU 125 HA -0.02 0.10 0.54 -0.75 4.35 4.21 1xyuA20 LEU 125 HB2 -0.08 0.15 0.09 -0.04 1.64 1.76 1xyuA20 LEU 125 HB3 0.12 -0.09 0.05 -0.04 1.64 1.68 1xyuA20 LEU 125 HG -0.49 0.03 0.02 -0.04 1.64 1.16 1xyuA20 LEU 125 HD13 -0.31 0.00 -0.02 -0.04 0.93 0.57 1xyuA20 LEU 125 HD23 -0.14 -0.00 -0.06 -0.04 0.89 0.65 1xyuA20 GLY 126 H -0.02 0.35 0.00 -0.55 8.43 8.22 1xyuA20 GLY 126 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 1xyuA20 GLY 126 HA3 -0.01 0.14 0.54 -0.51 4.01 4.17 1xyuA20 GLY 127 H -0.04 0.27 -0.12 -0.55 8.43 7.99 1xyuA20 GLY 127 HA2 -0.09 0.12 0.31 -0.51 4.01 3.83 1xyuA20 GLY 127 HA3 -0.17 0.00 0.25 -0.51 4.01 3.59 1xyuA20 TYR 128 H -0.08 0.03 -0.12 -0.55 8.29 7.56 1xyuA20 TYR 128 HA -0.07 0.05 0.13 -0.75 4.56 3.91 1xyuA20 TYR 128 HB2 -0.11 -0.05 0.02 -0.04 3.06 2.87 1xyuA20 TYR 128 HB3 0.01 0.01 -0.13 -0.04 2.98 2.83 1xyuA20 TYR 128 HD2 -0.04 -0.05 -0.11 -0.04 7.15 6.90 1xyuA20 TYR 128 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 1xyuA20 MET 129 H -0.07 0.62 0.38 -0.55 8.47 8.85 1xyuA20 MET 129 HA 0.01 0.06 0.49 -0.75 4.52 4.33 1xyuA20 MET 129 HB2 -0.48 -0.02 -0.06 -0.04 2.15 1.55 1xyuA20 MET 129 HB3 -0.14 0.02 0.10 -0.04 2.03 1.97 1xyuA20 MET 129 HG2 -0.12 0.06 0.09 -0.04 2.63 2.62 1xyuA20 MET 129 HG3 -0.24 0.03 0.20 -0.04 2.56 2.51 1xyuA20 MET 129 HE3 -0.41 -0.00 -0.14 -0.04 2.10 1.51 1xyuA20 LEU 130 H 0.07 0.30 0.19 -0.55 8.37 8.39 1xyuA20 LEU 130 HA 0.21 0.13 0.74 -0.75 4.35 4.69 1xyuA20 LEU 130 HB2 0.28 -0.00 -0.12 -0.04 1.64 1.76 1xyuA20 LEU 130 HB3 0.12 0.07 -0.02 -0.04 1.64 1.77 1xyuA20 LEU 130 HG -0.07 0.03 -0.16 -0.04 1.64 1.41 1xyuA20 LEU 130 HD13 0.01 0.02 -0.53 -0.04 0.93 0.39 1xyuA20 LEU 130 HD23 -0.36 -0.04 -0.10 -0.04 0.89 0.35 1xyuA20 GLY 131 H 0.23 0.13 0.09 -0.55 8.43 8.32 1xyuA20 GLY 131 HA2 0.15 0.15 0.56 -0.51 4.01 4.36 1xyuA20 GLY 131 HA3 0.19 -0.04 0.39 -0.51 4.01 4.04 1xyuA20 SER 132 H 0.05 -0.12 0.20 -0.55 8.46 8.04 1xyuA20 SER 132 HA 0.03 0.17 0.69 -0.75 4.49 4.63 1xyuA20 SER 132 HB2 0.03 0.01 0.04 -0.04 3.95 3.98 1xyuA20 SER 132 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1xyuA20 ALA 133 H 0.01 -0.17 0.26 -0.55 8.40 7.95 1xyuA20 ALA 133 HA -0.02 0.02 0.57 -0.75 4.34 4.16 1xyuA20 ALA 133 HB3 -0.00 0.03 0.17 -0.04 1.41 1.57 1xyuA20 MET 134 H -0.00 0.55 0.25 -0.55 8.47 8.72 1xyuA20 MET 134 HA 0.00 0.13 0.71 -0.75 4.52 4.60 1xyuA20 MET 134 HB2 0.00 -0.07 0.21 -0.04 2.15 2.25 1xyuA20 MET 134 HB3 -0.01 -0.02 -0.05 -0.04 2.03 1.91 1xyuA20 MET 134 HG2 -0.00 0.08 -0.14 -0.04 2.63 2.52 1xyuA20 MET 134 HG3 -0.01 0.01 -0.03 -0.04 2.56 2.49 1xyuA20 MET 134 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.98 1xyuA20 SER 135 H 0.01 0.19 0.16 -0.55 8.46 8.27 1xyuA20 SER 135 HA 0.01 0.18 0.39 -0.75 4.49 4.31 1xyuA20 SER 135 HB2 0.01 -0.00 0.13 -0.04 3.95 4.05 1xyuA20 SER 135 HB3 0.01 0.04 -0.04 -0.04 3.93 3.91 1xyuA20 ARG 136 H 0.03 0.13 0.06 -0.55 8.46 8.13 1xyuA20 ARG 136 HA 0.06 0.15 0.60 -0.75 4.34 4.39 1xyuA20 ARG 136 HB2 0.05 -0.02 0.07 -0.04 1.90 1.96 1xyuA20 ARG 136 HB3 0.14 -0.10 0.03 -0.04 1.80 1.83 1xyuA20 ARG 136 HG2 0.12 0.03 -0.00 -0.04 1.67 1.78 1xyuA20 ARG 136 HG3 0.07 0.08 0.02 -0.04 1.67 1.80 1xyuA20 ARG 136 HD2 0.03 -0.10 0.04 -0.04 3.22 3.15 1xyuA20 ARG 136 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.09 1xyuA20 PRO 137 HA 0.04 0.12 0.16 -0.51 4.44 4.25 1xyuA20 PRO 137 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 1xyuA20 PRO 137 HB3 0.03 0.03 0.02 -0.04 2.02 2.05 1xyuA20 PRO 137 HG2 0.09 -0.07 0.05 -0.04 2.03 2.06 1xyuA20 PRO 137 HG3 0.04 0.21 0.15 -0.04 2.03 2.39 1xyuA20 PRO 137 HD2 0.12 0.07 0.20 -0.04 3.68 4.03 1xyuA20 PRO 137 HD3 0.05 0.21 0.20 -0.04 3.65 4.07 1xyuA20 LEU 138 H 0.16 0.00 -0.53 -0.55 8.37 7.46 1xyuA20 LEU 138 HA 0.30 -0.06 0.27 -0.75 4.35 4.10 1xyuA20 LEU 138 HB2 0.05 0.08 -0.20 -0.04 1.64 1.54 1xyuA20 LEU 138 HB3 0.06 0.04 0.17 -0.04 1.64 1.87 1xyuA20 LEU 138 HG -0.00 -0.03 -0.01 -0.04 1.64 1.55 1xyuA20 LEU 138 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1xyuA20 LEU 138 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1xyuA20 ILE 139 H 0.25 0.01 -0.00 -0.55 8.25 7.96 1xyuA20 ILE 139 HA -0.11 0.14 0.23 -0.75 4.18 3.69 1xyuA20 ILE 139 HB -0.85 -0.05 -0.02 -0.04 1.89 0.93 1xyuA20 ILE 139 HG12 -0.03 -0.09 -0.10 -0.04 1.49 1.23 1xyuA20 ILE 139 HG13 -0.11 -0.01 -0.14 -0.04 1.21 0.91 1xyuA20 ILE 139 HG23 -0.93 0.01 -0.12 -0.04 0.93 -0.14 1xyuA20 ILE 139 HD13 -0.06 0.02 -0.13 -0.04 0.88 0.67 1xyuA20 HIS 140 H -0.07 0.15 0.15 -0.55 8.41 8.10 1xyuA20 HIS 140 HA -0.17 0.10 0.79 -0.75 4.63 4.60 1xyuA20 HIS 140 HB2 -0.08 -0.01 0.02 -0.04 3.26 3.15 1xyuA20 HIS 140 HB3 -0.10 0.08 0.09 -0.04 3.20 3.23 1xyuA20 HIS 140 HD2 -0.17 -0.02 0.13 -0.04 6.97 6.86 1xyuA20 HIS 140 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 1xyuA20 PHE 141 H -0.02 0.07 0.09 -0.55 8.34 7.93 1xyuA20 PHE 141 HA -0.22 0.24 0.75 -0.75 4.62 4.64 1xyuA20 PHE 141 HB2 -0.04 0.01 -0.27 -0.04 3.15 2.81 1xyuA20 PHE 141 HB3 -0.13 -0.14 -0.10 -0.04 3.06 2.65 1xyuA20 PHE 141 HD2 -0.11 0.09 -0.05 -0.04 7.28 7.17 1xyuA20 PHE 141 HE2 -0.80 0.01 -0.04 -0.04 7.38 6.51 1xyuA20 PHE 141 HZ -0.37 0.06 0.01 -0.04 7.32 6.98 1xyuA20 GLY 142 H 0.14 0.09 0.08 -0.55 8.43 8.19 1xyuA20 GLY 142 HA2 0.07 0.08 0.34 -0.51 4.01 3.99 1xyuA20 GLY 142 HA3 0.06 0.17 0.36 -0.51 4.01 4.08 1xyuA20 ASN 143 H 0.02 0.36 -0.91 -0.55 8.53 7.45 1xyuA20 ASN 143 HA -0.03 0.14 0.13 -0.75 4.76 4.25 1xyuA20 ASN 143 HB2 -0.27 -0.26 0.08 -0.04 2.88 2.40 1xyuA20 ASN 143 HB3 -0.17 0.05 0.05 -0.04 2.79 2.67 1xyuA20 ASN 143 HD21 -0.18 -0.12 0.02 -0.04 7.03 6.70 1xyuA20 ASN 143 HD22 -0.04 0.09 0.03 -0.04 7.74 7.79 1xyuA20 ASP 144 H -0.25 -0.16 0.04 -0.55 8.40 7.49 1xyuA20 ASP 144 HA 0.03 0.33 0.42 -0.75 4.63 4.65 1xyuA20 ASP 144 HB2 0.15 -0.14 0.20 -0.04 2.71 2.87 1xyuA20 ASP 144 HB3 0.14 0.05 0.07 -0.04 2.70 2.92 1xyuA20 TYR 145 H -0.15 0.11 0.19 -0.55 8.29 7.90 1xyuA20 TYR 145 HA 0.05 0.23 0.43 -0.75 4.56 4.52 1xyuA20 TYR 145 HB2 -0.08 0.05 0.06 -0.04 3.06 3.05 1xyuA20 TYR 145 HB3 -0.04 0.13 0.09 -0.04 2.98 3.12 1xyuA20 TYR 145 HD2 -0.15 0.04 0.04 -0.04 7.15 7.03 1xyuA20 TYR 145 HE2 -0.10 0.06 0.04 -0.04 6.85 6.80 1xyuA20 GLU 146 H -0.86 0.10 0.09 -0.55 8.60 7.39 1xyuA20 GLU 146 HA 0.12 0.03 0.24 -0.75 4.29 3.92 1xyuA20 GLU 146 HB2 -0.30 -0.03 -0.01 -0.04 2.09 1.71 1xyuA20 GLU 146 HB3 -0.69 0.11 0.04 -0.04 1.99 1.41 1xyuA20 GLU 146 HG2 -0.27 0.04 0.05 -0.04 2.34 2.12 1xyuA20 GLU 146 HG3 -1.32 -0.11 0.12 -0.04 2.34 0.99 1xyuA20 ASP 147 H 0.03 0.08 -0.86 -0.55 8.40 7.10 1xyuA20 ASP 147 HA 0.25 -0.07 0.38 -0.75 4.63 4.43 1xyuA20 ASP 147 HB2 0.08 -0.06 -0.34 -0.04 2.71 2.34 1xyuA20 ASP 147 HB3 0.09 0.17 -0.13 -0.04 2.70 2.79 1xyuA20 ARG 148 H 0.17 0.39 -0.10 -0.55 8.46 8.37 1xyuA20 ARG 148 HA 0.11 0.18 0.73 -0.75 4.34 4.62 1xyuA20 ARG 148 HB2 0.09 0.04 -0.08 -0.04 1.90 1.91 1xyuA20 ARG 148 HB3 0.12 0.03 0.10 -0.04 1.80 2.01 1xyuA20 ARG 148 HG2 0.07 0.03 -0.05 -0.04 1.67 1.67 1xyuA20 ARG 148 HG3 0.09 -0.01 -0.27 -0.04 1.67 1.44 1xyuA20 ARG 148 HD2 0.04 -0.06 0.06 -0.04 3.22 3.21 1xyuA20 ARG 148 HD3 0.05 0.03 -0.01 -0.04 3.22 3.24 1xyuA20 TYR 149 H 0.28 0.58 0.16 -0.55 8.29 8.76 1xyuA20 TYR 149 HA 0.09 0.11 0.38 -0.75 4.56 4.39 1xyuA20 TYR 149 HB2 0.17 0.01 0.00 -0.04 3.06 3.21 1xyuA20 TYR 149 HB3 0.16 -0.12 -0.21 -0.04 2.98 2.78 1xyuA20 TYR 149 HD2 0.11 -0.00 -0.08 -0.04 7.15 7.14 1xyuA20 TYR 149 HE2 0.11 0.03 -0.14 -0.04 6.85 6.81 1xyuA20 TYR 150 H 0.33 0.20 -0.29 -0.55 8.29 7.98 1xyuA20 TYR 150 HA -0.03 -0.01 0.26 -0.75 4.56 4.02 1xyuA20 TYR 150 HB2 0.16 -0.02 0.10 -0.04 3.06 3.26 1xyuA20 TYR 150 HB3 0.22 0.15 -0.01 -0.04 2.98 3.29 1xyuA20 TYR 150 HD2 0.30 0.02 0.01 -0.04 7.15 7.44 1xyuA20 TYR 150 HE2 0.21 0.07 -0.00 -0.04 6.85 7.09 1xyuA20 ARG 151 H 0.09 0.18 -0.35 -0.55 8.46 7.83 1xyuA20 ARG 151 HA -0.28 0.00 0.36 -0.75 4.34 3.66 1xyuA20 ARG 151 HB2 -0.01 0.16 0.10 -0.04 1.90 2.11 1xyuA20 ARG 151 HB3 -0.06 -0.02 0.11 -0.04 1.80 1.78 1xyuA20 ARG 151 HG2 0.09 0.02 0.21 -0.04 1.67 1.95 1xyuA20 ARG 151 HG3 0.04 -0.03 0.16 -0.04 1.67 1.79 1xyuA20 ARG 151 HD2 -0.02 -0.02 0.06 -0.04 3.22 3.21 1xyuA20 ARG 151 HD3 -0.07 -0.07 0.05 -0.04 3.22 3.09 1xyuA20 GLU 152 H -0.06 0.45 -0.39 -0.55 8.60 8.06 1xyuA20 GLU 152 HA -0.09 0.13 0.69 -0.75 4.29 4.26 1xyuA20 GLU 152 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 1xyuA20 GLU 152 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.01 1xyuA20 GLU 152 HG2 -0.04 0.05 -0.19 -0.04 2.34 2.12 1xyuA20 GLU 152 HG3 0.00 0.11 -0.13 -0.04 2.34 2.29 1xyuA20 ASN 153 H -0.19 0.33 0.01 -0.55 8.53 8.13 1xyuA20 ASN 153 HA -0.14 0.15 0.81 -0.75 4.76 4.83 1xyuA20 ASN 153 HB2 -0.61 0.01 -0.02 -0.04 2.88 2.21 1xyuA20 ASN 153 HB3 -0.46 -0.04 0.01 -0.04 2.79 2.25 1xyuA20 ASN 153 HD21 -0.35 0.10 -0.17 -0.04 7.03 6.56 1xyuA20 ASN 153 HD22 -1.74 -0.15 -0.15 -0.04 7.74 5.66 1xyuA20 MET 154 H -0.27 0.61 0.16 -0.55 8.47 8.43 1xyuA20 MET 154 HA -0.77 -0.03 0.05 -0.75 4.52 3.02 1xyuA20 MET 154 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 1xyuA20 MET 154 HB3 -0.28 0.04 0.11 -0.04 2.03 1.85 1xyuA20 MET 154 HG2 -0.44 0.00 0.01 -0.04 2.63 2.16 1xyuA20 MET 154 HG3 -0.15 -0.03 0.03 -0.04 2.56 2.37 1xyuA20 MET 154 HE3 -0.18 -0.02 -0.03 -0.04 2.10 1.82 1xyuA20 TYR 155 H 0.14 0.15 -0.32 -0.55 8.29 7.71 1xyuA20 TYR 155 HA -0.06 0.06 0.44 -0.75 4.56 4.26 1xyuA20 TYR 155 HB2 -0.05 0.01 0.10 -0.04 3.06 3.07 1xyuA20 TYR 155 HB3 -0.08 -0.02 0.06 -0.04 2.98 2.89 1xyuA20 TYR 155 HD2 -0.09 -0.04 -0.20 -0.04 7.15 6.78 1xyuA20 TYR 155 HE2 -0.06 0.01 -0.03 -0.04 6.85 6.72 1xyuA20 ARG 156 H -0.51 0.46 -0.16 -0.55 8.46 7.69 1xyuA20 ARG 156 HA -0.41 0.12 0.63 -0.75 4.34 3.93 1xyuA20 ARG 156 HB2 -0.29 -0.03 0.09 -0.04 1.90 1.63 1xyuA20 ARG 156 HB3 -0.81 -0.00 0.06 -0.04 1.80 1.01 1xyuA20 ARG 156 HG2 -0.39 0.09 -0.09 -0.04 1.67 1.25 1xyuA20 ARG 156 HG3 0.12 -0.08 -0.25 -0.04 1.67 1.43 1xyuA20 ARG 156 HD2 -0.11 -0.01 0.00 -0.04 3.22 3.06 1xyuA20 ARG 156 HD3 -0.12 0.07 0.06 -0.04 3.22 3.19 1xyuA20 TYR 157 H -0.07 0.35 -0.28 -0.55 8.29 7.74 1xyuA20 TYR 157 HA 0.00 0.03 0.54 -0.75 4.56 4.38 1xyuA20 TYR 157 HB2 0.03 0.18 0.10 -0.04 3.06 3.33 1xyuA20 TYR 157 HB3 -0.03 -0.01 0.11 -0.04 2.98 3.01 1xyuA20 TYR 157 HD2 0.23 0.05 -0.11 -0.04 7.15 7.28 1xyuA20 TYR 157 HE2 0.24 -0.06 -0.07 -0.04 6.85 6.91 1xyuA20 PRO 158 HA -0.04 0.12 0.39 -0.51 4.44 4.40 1xyuA20 PRO 158 HB2 -0.12 0.09 0.10 -0.04 2.28 2.31 1xyuA20 PRO 158 HB3 -0.23 0.05 0.11 -0.04 2.02 1.90 1xyuA20 PRO 158 HG2 -0.17 -0.01 0.06 -0.04 2.03 1.87 1xyuA20 PRO 158 HG3 -0.35 0.02 0.07 -0.04 2.03 1.73 1xyuA20 PRO 158 HD2 -0.27 0.01 0.22 -0.04 3.68 3.60 1xyuA20 PRO 158 HD3 -1.32 0.14 0.19 -0.04 3.65 2.63 1xyuA20 ASN 159 H -0.02 0.14 0.14 -0.55 8.53 8.24 1xyuA20 ASN 159 HA 0.00 0.15 0.65 -0.75 4.76 4.81 1xyuA20 ASN 159 HB2 0.02 0.12 -0.06 -0.04 2.88 2.92 1xyuA20 ASN 159 HB3 0.00 0.02 0.05 -0.04 2.79 2.83 1xyuA20 ASN 159 HD21 0.01 -0.01 0.06 -0.04 7.03 7.05 1xyuA20 ASN 159 HD22 0.01 0.63 0.16 -0.04 7.74 8.50 1xyuA20 GLN 160 H -0.07 0.35 0.03 -0.55 8.47 8.24 1xyuA20 GLN 160 HA -0.06 0.07 0.54 -0.75 4.36 4.15 1xyuA20 GLN 160 HB2 -0.21 0.05 -0.14 -0.04 2.15 1.81 1xyuA20 GLN 160 HB3 -0.09 -0.06 0.06 -0.04 2.02 1.89 1xyuA20 GLN 160 HG2 -0.04 0.11 -0.29 -0.04 2.40 2.13 1xyuA20 GLN 160 HG3 -0.06 -0.11 -0.16 -0.04 2.39 2.03 1xyuA20 GLN 160 HE21 -0.02 0.19 -0.54 -0.04 6.97 6.56 1xyuA20 GLN 160 HE22 -0.02 0.04 -0.20 -0.04 7.69 7.47 1xyuA20 VAL 161 H -0.13 0.23 0.13 -0.55 8.24 7.92 1xyuA20 VAL 161 HA -0.12 0.10 0.66 -0.75 4.13 4.02 1xyuA20 VAL 161 HB -0.06 0.09 -0.05 -0.04 2.12 2.06 1xyuA20 VAL 161 HG13 -0.06 0.03 -0.21 -0.04 0.97 0.69 1xyuA20 VAL 161 HG23 -0.12 -0.02 -0.30 -0.04 0.95 0.47 1xyuA20 TYR 162 H 0.11 0.13 0.15 -0.55 8.29 8.13 1xyuA20 TYR 162 HA 0.25 0.31 0.80 -0.75 4.56 5.16 1xyuA20 TYR 162 HB2 -0.04 -0.06 -0.01 -0.04 3.06 2.91 1xyuA20 TYR 162 HB3 0.07 0.03 -0.06 -0.04 2.98 2.98 1xyuA20 TYR 162 HD2 0.04 0.12 -0.19 -0.04 7.15 7.08 1xyuA20 TYR 162 HE2 0.04 0.02 -0.12 -0.04 6.85 6.75 1xyuA20 TYR 163 H 0.41 0.60 0.20 -0.55 8.29 8.96 1xyuA20 TYR 163 HA 0.13 0.00 0.55 -0.75 4.56 4.49 1xyuA20 TYR 163 HB2 -0.21 0.04 0.03 -0.04 3.06 2.88 1xyuA20 TYR 163 HB3 0.03 0.12 -0.14 -0.04 2.98 2.95 1xyuA20 TYR 163 HD2 0.19 0.02 -0.16 -0.04 7.15 7.16 1xyuA20 TYR 163 HE2 0.11 -0.08 -0.12 -0.04 6.85 6.72 1xyuA20 ARG 164 H -0.13 0.09 0.10 -0.55 8.46 7.98 1xyuA20 ARG 164 HA -0.24 0.20 0.73 -0.75 4.34 4.28 1xyuA20 ARG 164 HB2 -0.35 -0.04 0.05 -0.04 1.90 1.52 1xyuA20 ARG 164 HB3 -0.29 0.10 0.08 -0.04 1.80 1.65 1xyuA20 ARG 164 HG2 -0.67 -0.01 -0.24 -0.04 1.67 0.71 1xyuA20 ARG 164 HG3 -0.67 -0.05 -0.04 -0.04 1.67 0.87 1xyuA20 ARG 164 HD2 -0.18 0.06 -0.04 -0.04 3.22 3.02 1xyuA20 ARG 164 HD3 -0.56 -0.05 -0.08 -0.04 3.22 2.50 1xyuA20 PRO 165 HA -0.10 0.13 0.56 -0.51 4.44 4.51 1xyuA20 PRO 165 HB2 -0.12 -0.16 0.05 -0.04 2.28 2.00 1xyuA20 PRO 165 HB3 -0.13 0.13 0.14 -0.04 2.02 2.11 1xyuA20 PRO 165 HG2 -0.19 -0.08 0.09 -0.04 2.03 1.81 1xyuA20 PRO 165 HG3 -0.16 0.13 0.10 -0.04 2.03 2.06 1xyuA20 PRO 165 HD2 -0.21 0.06 0.24 -0.04 3.68 3.73 1xyuA20 PRO 165 HD3 -0.19 0.28 0.24 -0.04 3.65 3.94 1xyuA20 VAL 166 H -0.08 0.18 0.14 -0.55 8.24 7.93 1xyuA20 VAL 166 HA -0.02 0.34 0.54 -0.75 4.13 4.23 1xyuA20 VAL 166 HB -0.50 0.00 0.07 -0.04 2.12 1.65 1xyuA20 VAL 166 HG13 -0.19 -0.01 0.04 -0.04 0.97 0.78 1xyuA20 VAL 166 HG23 -0.76 0.02 -0.10 -0.04 0.95 0.07 1xyuA20 ASP 167 H -0.20 -0.03 -0.59 -0.55 8.40 7.03 1xyuA20 ASP 167 HA 0.10 0.08 0.30 -0.75 4.63 4.35 1xyuA20 ASP 167 HB2 -0.17 -0.04 -0.02 -0.04 2.71 2.44 1xyuA20 ASP 167 HB3 -0.15 0.05 -0.14 -0.04 2.70 2.42 1xyuA20 HIS 168 H -0.07 0.19 -0.32 -0.55 8.41 7.67 1xyuA20 HIS 168 HA 0.03 0.16 0.50 -0.75 4.63 4.57 1xyuA20 HIS 168 HB2 -0.13 0.02 0.04 -0.04 3.26 3.15 1xyuA20 HIS 168 HB3 0.09 -0.01 -0.07 -0.04 3.20 3.17 1xyuA20 HIS 168 HD2 -0.02 -0.02 -0.02 -0.04 6.97 6.86 1xyuA20 HIS 168 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 1xyuA20 TYR 169 H -0.21 0.29 -0.00 -0.55 8.29 7.82 1xyuA20 TYR 169 HA 0.07 0.11 0.26 -0.75 4.56 4.24 1xyuA20 TYR 169 HB2 0.08 -0.06 -0.02 -0.04 3.06 3.02 1xyuA20 TYR 169 HB3 0.05 0.15 0.08 -0.04 2.98 3.22 1xyuA20 TYR 169 HD2 0.15 0.01 -0.32 -0.04 7.15 6.95 1xyuA20 TYR 169 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.67 1xyuA20 SER 170 H 0.13 0.23 0.02 -0.55 8.46 8.30 1xyuA20 SER 170 HA -0.16 0.11 0.92 -0.75 4.49 4.61 1xyuA20 SER 170 HB2 -0.06 -0.03 0.04 -0.04 3.95 3.86 1xyuA20 SER 170 HB3 -0.16 0.17 -0.06 -0.04 3.93 3.83 1xyuA20 ASN 171 H -0.41 0.33 0.12 -0.55 8.53 8.02 1xyuA20 ASN 171 HA -0.12 0.15 0.41 -0.75 4.76 4.45 1xyuA20 ASN 171 HB2 0.11 0.03 -0.18 -0.04 2.88 2.80 1xyuA20 ASN 171 HB3 -0.01 -0.31 -0.23 -0.04 2.79 2.21 1xyuA20 ASN 171 HD21 -0.02 -0.12 0.17 -0.04 7.03 7.02 1xyuA20 ASN 171 HD22 0.01 0.08 0.08 -0.04 7.74 7.87 1xyuA20 GLN 172 H -0.25 0.21 0.11 -0.55 8.47 7.99 1xyuA20 GLN 172 HA -0.98 0.17 0.43 -0.75 4.36 3.23 1xyuA20 GLN 172 HB2 -0.03 0.09 0.12 -0.04 2.15 2.28 1xyuA20 GLN 172 HB3 -0.07 -0.09 0.17 -0.04 2.02 1.99 1xyuA20 GLN 172 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 1xyuA20 GLN 172 HG3 -0.03 -0.04 -0.26 -0.04 2.39 2.03 1xyuA20 GLN 172 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 1xyuA20 GLN 172 HE22 0.24 0.10 0.09 -0.04 7.69 8.08 1xyuA20 ASN 173 H -0.06 0.17 0.00 -0.55 8.53 8.09 1xyuA20 ASN 173 HA 0.01 0.10 0.01 -0.75 4.76 4.13 1xyuA20 ASN 173 HB2 -0.01 0.02 0.11 -0.04 2.88 2.96 1xyuA20 ASN 173 HB3 0.01 0.06 -0.07 -0.04 2.79 2.76 1xyuA20 ASN 173 HD21 0.04 -0.16 0.20 -0.04 7.03 7.07 1xyuA20 ASN 173 HD22 -0.00 0.06 0.05 -0.04 7.74 7.81 1xyuA20 ASN 174 H 0.08 0.11 -0.41 -0.55 8.53 7.77 1xyuA20 ASN 174 HA 0.13 0.06 0.67 -0.75 4.76 4.86 1xyuA20 ASN 174 HB2 0.11 0.01 0.03 -0.04 2.88 2.99 1xyuA20 ASN 174 HB3 0.46 0.09 0.01 -0.04 2.79 3.31 1xyuA20 ASN 174 HD21 -0.13 0.01 -0.01 -0.04 7.03 6.86 1xyuA20 ASN 174 HD22 -0.16 0.02 -0.01 -0.04 7.74 7.56 1xyuA20 PHE 175 H 0.38 0.39 -0.14 -0.55 8.34 8.42 1xyuA20 PHE 175 HA 0.11 -0.02 0.36 -0.75 4.62 4.32 1xyuA20 PHE 175 HB2 -0.26 0.16 0.21 -0.04 3.15 3.22 1xyuA20 PHE 175 HB3 0.03 0.02 0.21 -0.04 3.06 3.28 1xyuA20 PHE 175 HD2 0.18 -0.09 0.04 -0.04 7.28 7.37 1xyuA20 PHE 175 HE2 0.10 0.02 -0.06 -0.04 7.38 7.40 1xyuA20 PHE 175 HZ -0.19 0.08 -0.36 -0.04 7.32 6.81 1xyuA20 VAL 176 H 0.13 0.09 -0.96 -0.55 8.24 6.94 1xyuA20 VAL 176 HA 0.07 0.18 0.79 -0.75 4.13 4.42 1xyuA20 VAL 176 HB 0.06 -0.03 0.10 -0.04 2.12 2.21 1xyuA20 VAL 176 HG13 0.04 0.00 -0.02 -0.04 0.97 0.96 1xyuA20 VAL 176 HG23 0.04 0.07 -0.21 -0.04 0.95 0.80 1xyuA20 HIS 177 H 0.16 0.59 0.22 -0.55 8.41 8.82 1xyuA20 HIS 177 HA 0.00 0.02 0.27 -0.75 4.63 4.16 1xyuA20 HIS 177 HB2 0.00 -0.00 0.17 -0.04 3.26 3.39 1xyuA20 HIS 177 HB3 0.01 0.05 0.22 -0.04 3.20 3.43 1xyuA20 HIS 177 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.94 1xyuA20 HIS 177 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1xyuA20 ASP 178 H 0.07 0.57 0.10 -0.55 8.40 8.58 1xyuA20 ASP 178 HA -0.16 0.07 0.58 -0.75 4.63 4.36 1xyuA20 ASP 178 HB2 0.03 -0.04 0.15 -0.04 2.71 2.81 1xyuA20 ASP 178 HB3 0.07 0.07 0.04 -0.04 2.70 2.84 1xyuA20 CYS 179 H 0.03 0.16 -0.40 -0.55 8.50 7.73 1xyuA20 CYS 179 HA -0.02 0.07 0.33 -0.75 4.58 4.21 1xyuA20 CYS 179 HB2 0.04 -0.06 0.07 -0.04 2.97 2.99 1xyuA20 CYS 179 HB3 0.04 0.11 -0.09 -0.04 2.97 2.99 1xyuA20 VAL 180 H -0.01 0.76 0.02 -0.55 8.24 8.47 1xyuA20 VAL 180 HA -0.04 0.00 0.47 -0.75 4.13 3.81 1xyuA20 VAL 180 HB -0.01 0.05 0.09 -0.04 2.12 2.21 1xyuA20 VAL 180 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 1xyuA20 VAL 180 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1xyuA20 ASN 181 H -0.10 0.38 -0.29 -0.55 8.53 7.98 1xyuA20 ASN 181 HA -0.09 -0.03 0.30 -0.75 4.76 4.18 1xyuA20 ASN 181 HB2 -0.22 0.09 0.17 -0.04 2.88 2.88 1xyuA20 ASN 181 HB3 -0.17 0.15 0.14 -0.04 2.79 2.87 1xyuA20 ASN 181 HD21 -0.13 0.04 -0.04 -0.04 7.03 6.86 1xyuA20 ASN 181 HD22 -0.09 -0.02 -0.04 -0.04 7.74 7.54 1xyuA20 ILE 182 H -0.14 0.49 -0.23 -0.55 8.25 7.82 1xyuA20 ILE 182 HA -0.19 0.05 0.65 -0.75 4.18 3.94 1xyuA20 ILE 182 HB -0.29 0.15 0.15 -0.04 1.89 1.87 1xyuA20 ILE 182 HG12 -0.25 0.07 0.04 -0.04 1.49 1.31 1xyuA20 ILE 182 HG13 -0.88 -0.07 -0.03 -0.04 1.21 0.20 1xyuA20 ILE 182 HG23 -0.63 -0.03 -0.16 -0.04 0.93 0.07 1xyuA20 ILE 182 HD13 -0.32 -0.01 0.00 -0.04 0.88 0.51 1xyuA20 THR 183 H -0.06 0.76 0.04 -0.55 8.28 8.46 1xyuA20 THR 183 HA 0.14 0.01 0.46 -0.75 4.39 4.25 1xyuA20 THR 183 HB -0.03 0.07 0.21 -0.04 4.32 4.54 1xyuA20 THR 183 HG23 -0.03 -0.01 0.04 -0.04 1.22 1.18 1xyuA20 VAL 184 H -0.06 0.79 0.07 -0.55 8.24 8.50 1xyuA20 VAL 184 HA -0.08 0.05 0.58 -0.75 4.13 3.92 1xyuA20 VAL 184 HB -0.09 0.10 0.12 -0.04 2.12 2.21 1xyuA20 VAL 184 HG13 -0.16 -0.01 -0.04 -0.04 0.97 0.71 1xyuA20 VAL 184 HG23 -0.11 0.01 0.03 -0.04 0.95 0.83 1xyuA20 LYS 185 H -0.07 0.37 -0.15 -0.55 8.42 8.02 1xyuA20 LYS 185 HA -0.05 -0.03 0.35 -0.75 4.32 3.84 1xyuA20 LYS 185 HB2 -0.07 0.12 0.19 -0.04 1.87 2.08 1xyuA20 LYS 185 HB3 -0.08 0.16 0.17 -0.04 1.79 2.00 1xyuA20 LYS 185 HG2 -0.04 -0.09 0.01 -0.04 1.46 1.30 1xyuA20 LYS 185 HG3 -0.05 -0.02 0.03 -0.04 1.46 1.38 1xyuA20 LYS 185 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.54 1xyuA20 LYS 185 HD3 -0.08 0.00 0.01 -0.04 1.68 1.57 1xyuA20 LYS 185 HE2 -0.10 0.21 -0.05 -0.04 2.99 3.00 1xyuA20 LYS 185 HE3 -0.06 -0.07 -0.33 -0.04 2.99 2.49 1xyuA20 GLN 186 H -0.01 0.54 -0.27 -0.55 8.47 8.19 1xyuA20 GLN 186 HA 0.00 -0.01 0.49 -0.75 4.36 4.08 1xyuA20 GLN 186 HB2 0.14 0.10 0.21 -0.04 2.15 2.55 1xyuA20 GLN 186 HB3 0.31 -0.02 -0.06 -0.04 2.02 2.22 1xyuA20 GLN 186 HG2 -0.17 0.00 0.03 -0.04 2.40 2.22 1xyuA20 GLN 186 HG3 -0.49 -0.05 -0.02 -0.04 2.39 1.79 1xyuA20 GLN 186 HE21 -0.21 0.00 -0.03 -0.04 6.97 6.70 1xyuA20 GLN 186 HE22 -0.99 -0.02 -0.03 -0.04 7.69 6.62 1xyuA20 HIS 187 H 0.12 0.49 -0.28 -0.55 8.41 8.20 1xyuA20 HIS 187 HA 0.07 0.01 0.47 -0.75 4.63 4.44 1xyuA20 HIS 187 HB2 -0.03 0.07 0.20 -0.04 3.26 3.46 1xyuA20 HIS 187 HB3 -0.14 0.01 0.18 -0.04 3.20 3.21 1xyuA20 HIS 187 HD2 0.08 -0.03 0.02 -0.04 6.97 6.99 1xyuA20 HIS 187 HE1 0.40 0.12 0.03 -0.04 7.75 8.26 1xyuA20 THR 188 H -0.00 0.58 -0.03 -0.55 8.28 8.28 1xyuA20 THR 188 HA 0.17 -0.03 0.21 -0.75 4.39 3.99 1xyuA20 THR 188 HB 0.05 -0.00 -0.02 -0.04 4.32 4.30 1xyuA20 THR 188 HG23 -0.26 0.00 -0.05 -0.04 1.22 0.88 1xyuA20 VAL 189 H 0.01 0.64 -0.08 -0.55 8.24 8.26 1xyuA20 VAL 189 HA 0.01 -0.03 0.28 -0.75 4.13 3.65 1xyuA20 VAL 189 HB 0.00 0.10 0.19 -0.04 2.12 2.37 1xyuA20 VAL 189 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1xyuA20 VAL 189 HG23 -0.01 -0.03 0.03 -0.04 0.95 0.89 1xyuA20 THR 190 H 0.04 0.69 -0.01 -0.55 8.28 8.45 1xyuA20 THR 190 HA 0.02 -0.01 0.46 -0.75 4.39 4.11 1xyuA20 THR 190 HB 0.08 0.28 0.21 -0.04 4.32 4.85 1xyuA20 THR 190 HG23 0.07 -0.02 -0.04 -0.04 1.22 1.18 1xyuA20 THR 191 H -0.00 0.51 -0.44 -0.55 8.28 7.80 1xyuA20 THR 191 HA -0.04 0.01 0.39 -0.75 4.39 4.00 1xyuA20 THR 191 HB 0.04 0.15 0.09 -0.04 4.32 4.56 1xyuA20 THR 191 HG23 -0.12 -0.06 -0.02 -0.04 1.22 0.98 1xyuA20 THR 192 H 0.01 0.50 -0.49 -0.55 8.28 7.75 1xyuA20 THR 192 HA 0.00 0.02 0.37 -0.75 4.39 4.03 1xyuA20 THR 192 HB 0.01 0.15 0.18 -0.04 4.32 4.62 1xyuA20 THR 192 HG23 0.00 0.01 0.07 -0.04 1.22 1.27 1xyuA20 THR 193 H -0.00 0.27 -0.10 -0.55 8.28 7.90 1xyuA20 THR 193 HA -0.01 0.09 0.50 -0.75 4.39 4.22 1xyuA20 THR 193 HB -0.00 0.07 0.09 -0.04 4.32 4.44 1xyuA20 THR 193 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.21 1xyuA20 LYS 194 H -0.02 0.15 -0.48 -0.55 8.42 7.51 1xyuA20 LYS 194 HA -0.03 0.08 0.65 -0.75 4.32 4.26 1xyuA20 LYS 194 HB2 -0.07 0.03 0.14 -0.04 1.87 1.93 1xyuA20 LYS 194 HB3 -0.07 -0.04 0.17 -0.04 1.79 1.81 1xyuA20 LYS 194 HG2 -0.02 -0.04 -0.09 -0.04 1.46 1.28 1xyuA20 LYS 194 HG3 -0.03 0.02 0.01 -0.04 1.46 1.42 1xyuA20 LYS 194 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1xyuA20 LYS 194 HD3 -0.04 0.00 0.02 -0.04 1.68 1.63 1xyuA20 LYS 194 HE2 -0.03 0.02 0.06 -0.04 2.99 2.99 1xyuA20 LYS 194 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92 1xyuA20 GLY 195 H -0.03 0.31 -0.61 -0.55 8.43 7.55 1xyuA20 GLY 195 HA2 -0.03 0.06 0.31 -0.51 4.01 3.84 1xyuA20 GLY 195 HA3 -0.04 -0.04 0.20 -0.51 4.01 3.62 1xyuA20 GLU 196 H -0.05 0.42 -0.28 -0.55 8.60 8.15 1xyuA20 GLU 196 HA -0.18 -0.09 0.24 -0.75 4.29 3.50 1xyuA20 GLU 196 HB2 0.02 0.04 -0.41 -0.04 2.09 1.70 1xyuA20 GLU 196 HB3 0.03 -0.03 -0.12 -0.04 1.99 1.83 1xyuA20 GLU 196 HG2 0.27 -0.17 -0.10 -0.04 2.34 2.30 1xyuA20 GLU 196 HG3 0.26 0.10 -0.01 -0.04 2.34 2.64 1xyuA20 ASN 197 H -0.24 -0.12 0.16 -0.55 8.53 7.78 1xyuA20 ASN 197 HA 0.05 0.10 0.46 -0.75 4.76 4.61 1xyuA20 ASN 197 HB2 -0.03 0.19 -0.02 -0.04 2.88 2.99 1xyuA20 ASN 197 HB3 -0.05 -0.07 0.11 -0.04 2.79 2.74 1xyuA20 ASN 197 HD21 0.04 0.50 -0.11 -0.04 7.03 7.41 1xyuA20 ASN 197 HD22 0.03 -0.13 0.02 -0.04 7.74 7.61 1xyuA20 PHE 198 H -0.34 0.01 0.16 -0.55 8.34 7.62 1xyuA20 PHE 198 HA 0.07 0.04 0.30 -0.75 4.62 4.27 1xyuA20 PHE 198 HB2 0.03 0.16 -0.01 -0.04 3.15 3.30 1xyuA20 PHE 198 HB3 0.06 -0.14 0.18 -0.04 3.06 3.12 1xyuA20 PHE 198 HD2 0.08 -0.03 -0.17 -0.04 7.28 7.12 1xyuA20 PHE 198 HE2 0.11 0.07 -0.10 -0.04 7.38 7.42 1xyuA20 PHE 198 HZ -0.29 0.11 -0.10 -0.04 7.32 7.00 1xyuA20 THR 199 H 0.29 0.18 0.23 -0.55 8.28 8.43 1xyuA20 THR 199 HA 0.10 0.24 0.39 -0.75 4.39 4.36 1xyuA20 THR 199 HB 0.07 -0.08 0.08 -0.04 4.32 4.35 1xyuA20 THR 199 HG23 0.06 0.06 -0.03 -0.04 1.22 1.27 1xyuA20 GLU 200 H 0.05 0.29 0.13 -0.55 8.60 8.52 1xyuA20 GLU 200 HA 0.03 0.13 0.22 -0.75 4.29 3.92 1xyuA20 GLU 200 HB2 0.02 0.07 0.19 -0.04 2.09 2.33 1xyuA20 GLU 200 HB3 0.02 0.00 0.10 -0.04 1.99 2.07 1xyuA20 GLU 200 HG2 0.01 -0.03 0.05 -0.04 2.34 2.32 1xyuA20 GLU 200 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 1xyuA20 THR 201 H 0.04 0.17 -0.01 -0.55 8.28 7.93 1xyuA20 THR 201 HA 0.05 0.08 0.36 -0.75 4.39 4.12 1xyuA20 THR 201 HB 0.09 0.06 -0.04 -0.04 4.32 4.39 1xyuA20 THR 201 HG23 0.09 0.01 0.01 -0.04 1.22 1.29 1xyuA20 ASP 202 H 0.17 0.23 -0.50 -0.55 8.40 7.75 1xyuA20 ASP 202 HA 0.34 0.05 0.38 -0.75 4.63 4.64 1xyuA20 ASP 202 HB2 0.33 -0.05 0.09 -0.04 2.71 3.04 1xyuA20 ASP 202 HB3 0.35 -0.02 0.17 -0.04 2.70 3.17 1xyuA20 ILE 203 H 0.08 0.49 0.05 -0.55 8.25 8.31 1xyuA20 ILE 203 HA -0.20 0.06 0.52 -0.75 4.18 3.81 1xyuA20 ILE 203 HB -0.03 0.11 0.15 -0.04 1.89 2.07 1xyuA20 ILE 203 HG12 0.04 0.02 -0.01 -0.04 1.49 1.50 1xyuA20 ILE 203 HG13 -0.05 0.03 -0.05 -0.04 1.21 1.10 1xyuA20 ILE 203 HG23 -0.12 -0.01 -0.06 -0.04 0.93 0.71 1xyuA20 ILE 203 HD13 -0.49 0.01 -0.03 -0.04 0.88 0.33 1xyuA20 LYS 204 H -0.02 0.59 -0.13 -0.55 8.42 8.31 1xyuA20 LYS 204 HA -0.06 0.04 0.25 -0.75 4.32 3.79 1xyuA20 LYS 204 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 1xyuA20 LYS 204 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.71 1xyuA20 LYS 204 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1xyuA20 LYS 204 HG3 -0.01 0.08 -0.06 -0.04 1.46 1.42 1xyuA20 LYS 204 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 1xyuA20 LYS 204 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 1xyuA20 LYS 204 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1xyuA20 LYS 204 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1xyuA20 ILE 205 H -0.07 0.55 -0.05 -0.55 8.25 8.14 1xyuA20 ILE 205 HA -0.17 0.02 0.56 -0.75 4.18 3.83 1xyuA20 ILE 205 HB 0.03 0.11 0.16 -0.04 1.89 2.14 1xyuA20 ILE 205 HG12 -0.78 -0.03 0.05 -0.04 1.49 0.69 1xyuA20 ILE 205 HG13 -0.12 0.17 0.12 -0.04 1.21 1.34 1xyuA20 ILE 205 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1xyuA20 ILE 205 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.79 1xyuA20 MET 206 H -0.34 0.47 -0.22 -0.55 8.47 7.83 1xyuA20 MET 206 HA -0.42 0.02 0.54 -0.75 4.52 3.90 1xyuA20 MET 206 HB2 -0.84 -0.00 0.14 -0.04 2.15 1.41 1xyuA20 MET 206 HB3 -0.40 0.13 0.27 -0.04 2.03 1.99 1xyuA20 MET 206 HG2 -0.24 0.01 -0.13 -0.04 2.63 2.23 1xyuA20 MET 206 HG3 -0.27 -0.07 -0.04 -0.04 2.56 2.13 1xyuA20 MET 206 HE3 -0.52 -0.00 0.02 -0.04 2.10 1.55 1xyuA20 GLU 207 H -0.15 0.72 0.04 -0.55 8.60 8.67 1xyuA20 GLU 207 HA -0.08 -0.02 0.41 -0.75 4.29 3.84 1xyuA20 GLU 207 HB2 -0.06 0.11 0.22 -0.04 2.09 2.32 1xyuA20 GLU 207 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 1xyuA20 GLU 207 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.20 1xyuA20 GLU 207 HG3 -0.11 0.13 0.04 -0.04 2.34 2.36 1xyuA20 ARG 208 H -0.03 0.61 -0.10 -0.55 8.46 8.38 1xyuA20 ARG 208 HA 0.01 -0.01 0.45 -0.75 4.34 4.03 1xyuA20 ARG 208 HB2 0.11 0.13 0.22 -0.04 1.90 2.32 1xyuA20 ARG 208 HB3 0.08 -0.03 -0.02 -0.04 1.80 1.79 1xyuA20 ARG 208 HG2 0.05 -0.03 0.06 -0.04 1.67 1.71 1xyuA20 ARG 208 HG3 0.22 -0.02 0.04 -0.04 1.67 1.86 1xyuA20 ARG 208 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.16 1xyuA20 ARG 208 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 1xyuA20 VAL 209 H -0.03 0.53 -0.17 -0.55 8.24 8.02 1xyuA20 VAL 209 HA 0.02 -0.04 0.50 -0.75 4.13 3.86 1xyuA20 VAL 209 HB -0.02 0.15 0.27 -0.04 2.12 2.48 1xyuA20 VAL 209 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.96 1xyuA20 VAL 209 HG23 0.17 -0.01 0.06 -0.04 0.95 1.12 1xyuA20 VAL 210 H -0.06 0.82 0.06 -0.55 8.24 8.51 1xyuA20 VAL 210 HA -0.04 0.00 0.37 -0.75 4.13 3.71 1xyuA20 VAL 210 HB -0.07 0.08 0.16 -0.04 2.12 2.25 1xyuA20 VAL 210 HG13 -0.05 -0.03 -0.01 -0.04 0.97 0.84 1xyuA20 VAL 210 HG23 -0.12 0.02 0.02 -0.04 0.95 0.84 1xyuA20 GLU 211 H -0.02 0.61 -0.29 -0.55 8.60 8.36 1xyuA20 GLU 211 HA 0.01 -0.03 0.38 -0.75 4.29 3.89 1xyuA20 GLU 211 HB2 0.00 0.14 0.17 -0.04 2.09 2.35 1xyuA20 GLU 211 HB3 0.00 0.11 0.18 -0.04 1.99 2.24 1xyuA20 GLU 211 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.23 1xyuA20 GLU 211 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 1xyuA20 GLN 212 H 0.00 0.47 -0.03 -0.55 8.47 8.37 1xyuA20 GLN 212 HA 0.01 -0.00 0.42 -0.75 4.36 4.04 1xyuA20 GLN 212 HB2 0.01 0.10 0.18 -0.04 2.15 2.39 1xyuA20 GLN 212 HB3 0.01 -0.01 0.08 -0.04 2.02 2.07 1xyuA20 GLN 212 HG2 -0.00 0.16 0.13 -0.04 2.40 2.64 1xyuA20 GLN 212 HG3 -0.00 0.00 0.02 -0.04 2.39 2.37 1xyuA20 GLN 212 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 1xyuA20 GLN 212 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 1xyuA20 MET 213 H -0.00 0.54 -0.14 -0.55 8.47 8.32 1xyuA20 MET 213 HA -0.01 0.04 0.52 -0.75 4.52 4.31 1xyuA20 MET 213 HB2 -0.03 0.08 0.05 -0.04 2.15 2.21 1xyuA20 MET 213 HB3 -0.04 -0.09 -0.10 -0.04 2.03 1.76 1xyuA20 MET 213 HG2 0.00 -0.00 -0.00 -0.04 2.63 2.59 1xyuA20 MET 213 HG3 0.01 0.14 -0.05 -0.04 2.56 2.62 1xyuA20 MET 213 HE3 -0.03 -0.04 -0.28 -0.04 2.10 1.71 1xyuA20 CYS 214 H -0.02 0.73 -0.09 -0.55 8.50 8.58 1xyuA20 CYS 214 HA -0.07 -0.06 0.43 -0.75 4.58 4.13 1xyuA20 CYS 214 HB2 0.01 0.12 0.26 -0.04 2.97 3.33 1xyuA20 CYS 214 HB3 0.04 0.25 0.23 -0.04 2.97 3.45 1xyuA20 ILE 215 H 0.03 0.49 -0.17 -0.55 8.25 8.04 1xyuA20 ILE 215 HA 0.13 0.01 0.65 -0.75 4.18 4.22 1xyuA20 ILE 215 HB 0.04 0.16 0.21 -0.04 1.89 2.26 1xyuA20 ILE 215 HG12 0.06 -0.10 0.00 -0.04 1.49 1.41 1xyuA20 ILE 215 HG13 0.05 0.10 0.02 -0.04 1.21 1.34 1xyuA20 ILE 215 HG23 0.07 -0.03 -0.04 -0.04 0.93 0.89 1xyuA20 ILE 215 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 1xyuA20 THR 216 H 0.01 0.46 -0.18 -0.55 8.28 8.02 1xyuA20 THR 216 HA 0.00 -0.01 0.31 -0.75 4.39 3.94 1xyuA20 THR 216 HB -0.02 0.13 0.22 -0.04 4.32 4.61 1xyuA20 THR 216 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1xyuA20 GLN 217 H -0.09 0.61 0.00 -0.55 8.47 8.45 1xyuA20 GLN 217 HA -0.12 -0.01 0.47 -0.75 4.36 3.95 1xyuA20 GLN 217 HB2 -1.62 -0.01 -0.05 -0.04 2.15 0.43 1xyuA20 GLN 217 HB3 -0.40 -0.03 0.08 -0.04 2.02 1.62 1xyuA20 GLN 217 HG2 -0.22 0.10 0.05 -0.04 2.40 2.28 1xyuA20 GLN 217 HG3 -0.17 0.03 0.10 -0.04 2.39 2.31 1xyuA20 GLN 217 HE21 0.00 -0.07 0.03 -0.04 6.97 6.89 1xyuA20 GLN 217 HE22 0.07 0.09 0.11 -0.04 7.69 7.92 1xyuA20 TYR 218 H 0.10 0.47 -0.21 -0.55 8.29 8.10 1xyuA20 TYR 218 HA 0.13 -0.02 0.46 -0.75 4.56 4.38 1xyuA20 TYR 218 HB2 0.18 0.04 0.15 -0.04 3.06 3.38 1xyuA20 TYR 218 HB3 0.01 0.25 0.19 -0.04 2.98 3.39 1xyuA20 TYR 218 HD2 -0.44 0.06 0.01 -0.04 7.15 6.74 1xyuA20 TYR 218 HE2 -0.24 -0.01 -0.07 -0.04 6.85 6.50 1xyuA20 GLN 219 H -0.02 0.49 -0.20 -0.55 8.47 8.19 1xyuA20 GLN 219 HA -0.34 -0.05 0.37 -0.75 4.36 3.59 1xyuA20 GLN 219 HB2 -0.04 0.16 0.18 -0.04 2.15 2.40 1xyuA20 GLN 219 HB3 -0.07 -0.06 0.03 -0.04 2.02 1.88 1xyuA20 GLN 219 HG2 -0.04 -0.08 0.03 -0.04 2.40 2.27 1xyuA20 GLN 219 HG3 0.01 0.15 -0.06 -0.04 2.39 2.45 1xyuA20 GLN 219 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1xyuA20 GLN 219 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1xyuA20 ARG 220 H -0.03 0.59 -0.13 -0.55 8.46 8.34 1xyuA20 ARG 220 HA 0.00 -0.00 0.39 -0.75 4.34 3.98 1xyuA20 ARG 220 HB2 0.05 0.16 0.23 -0.04 1.90 2.30 1xyuA20 ARG 220 HB3 0.07 -0.03 -0.00 -0.04 1.80 1.80 1xyuA20 ARG 220 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 1xyuA20 ARG 220 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 1xyuA20 ARG 220 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1xyuA20 ARG 220 HD3 -0.01 0.02 -0.18 -0.04 3.22 3.02 1xyuA20 GLU 221 H 0.09 0.52 -0.05 -0.55 8.60 8.61 1xyuA20 GLU 221 HA 0.08 0.07 0.51 -0.75 4.29 4.19 1xyuA20 GLU 221 HB2 0.26 0.10 0.17 -0.04 2.09 2.57 1xyuA20 GLU 221 HB3 0.08 -0.12 0.08 -0.04 1.99 1.99 1xyuA20 GLU 221 HG2 0.33 0.05 0.01 -0.04 2.34 2.69 1xyuA20 GLU 221 HG3 0.24 -0.01 -0.01 -0.04 2.34 2.51 1xyuA20 SER 222 H -0.21 0.74 -0.02 -0.55 8.46 8.43 1xyuA20 SER 222 HA -0.15 -0.02 0.36 -0.75 4.49 3.92 1xyuA20 SER 222 HB2 -0.93 0.06 0.10 -0.04 3.95 3.14 1xyuA20 SER 222 HB3 -0.36 0.08 0.15 -0.04 3.93 3.76 1xyuA20 GLN 223 H -0.03 0.73 -0.12 -0.55 8.47 8.50 1xyuA20 GLN 223 HA 0.13 -0.06 0.37 -0.75 4.36 4.04 1xyuA20 GLN 223 HB2 0.01 0.21 0.19 -0.04 2.15 2.52 1xyuA20 GLN 223 HB3 0.03 -0.04 0.01 -0.04 2.02 1.97 1xyuA20 GLN 223 HG2 -0.02 0.00 0.07 -0.04 2.40 2.40 1xyuA20 GLN 223 HG3 -0.02 -0.02 -0.00 -0.04 2.39 2.31 1xyuA20 GLN 223 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.87 1xyuA20 GLN 223 HE22 -0.06 -0.03 -0.01 -0.04 7.69 7.55 1xyuA20 ALA 224 H 0.06 0.42 -0.17 -0.55 8.40 8.17 1xyuA20 ALA 224 HA 0.06 0.00 0.42 -0.75 4.34 4.06 1xyuA20 ALA 224 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 1xyuA20 TYR 225 H 0.16 0.55 -0.13 -0.55 8.29 8.31 1xyuA20 TYR 225 HA -0.04 0.01 0.33 -0.75 4.56 4.10 1xyuA20 TYR 225 HB2 -0.06 0.05 0.07 -0.04 3.06 3.08 1xyuA20 TYR 225 HB3 -0.19 0.02 0.07 -0.04 2.98 2.84 1xyuA20 TYR 225 HD2 -0.14 -0.00 -0.09 -0.04 7.15 6.87 1xyuA20 TYR 225 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.63 1xyuA20 TYR 226 H 0.15 0.56 -0.14 -0.55 8.29 8.31 1xyuA20 TYR 226 HA 0.01 0.03 0.58 -0.75 4.56 4.43 1xyuA20 TYR 226 HB2 0.00 0.14 0.18 -0.04 3.06 3.34 1xyuA20 TYR 226 HB3 0.00 -0.23 -0.03 -0.04 2.98 2.68 1xyuA20 TYR 226 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.98 1xyuA20 TYR 226 HE2 -0.00 -0.04 -0.03 -0.04 6.85 6.73 1xyuA20 GLN 227 H 0.15 0.67 0.07 -0.55 8.47 8.82 1xyuA20 GLN 227 HA 0.06 -0.10 0.21 -0.75 4.36 3.78 1xyuA20 GLN 227 HB2 0.03 0.10 0.15 -0.04 2.15 2.39 1xyuA20 GLN 227 HB3 0.02 -0.12 0.11 -0.04 2.02 2.00 1xyuA20 GLN 227 HG2 0.05 0.01 0.04 -0.04 2.40 2.46 1xyuA20 GLN 227 HG3 0.05 0.14 0.16 -0.04 2.39 2.70 1xyuA20 GLN 227 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.85 1xyuA20 GLN 227 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1xyuA20 ARG 228 H 0.08 0.02 -0.41 -0.55 8.46 7.60 1xyuA20 ARG 228 HA 0.03 0.21 0.58 -0.75 4.34 4.40 1xyuA20 ARG 228 HB2 0.02 -0.09 0.08 -0.04 1.90 1.87 1xyuA20 ARG 228 HB3 0.03 -0.02 0.16 -0.04 1.80 1.93 1xyuA20 ARG 228 HG2 0.08 0.13 -0.02 -0.04 1.67 1.81 1xyuA20 ARG 228 HG3 0.24 -0.01 -0.05 -0.04 1.67 1.81 1xyuA20 ARG 228 HD2 0.16 0.03 0.03 -0.04 3.22 3.38 1xyuA20 ARG 228 HD3 0.16 -0.07 0.02 -0.04 3.22 3.28 1xyuA20 GLY 229 H 0.01 0.44 -0.78 -0.55 8.43 7.56 1xyuA20 GLY 229 HA2 -0.01 0.12 0.40 -0.51 4.01 4.01 1xyuA20 GLY 229 HA3 -0.01 -0.10 0.28 -0.51 4.01 3.66 1xyuA20 ALA 230 H -0.01 0.07 0.04 -0.55 8.40 7.96 1xyuA20 ALA 230 HA -0.00 -0.05 0.31 -0.75 4.34 3.85 1xyuA20 ALA 230 HB3 0.00 0.06 0.09 -0.04 1.41 1.52 1xyuA20 SER 231 H -0.01 0.00 -0.09 -0.55 8.46 7.82 1xyuA20 SER 231 HA -0.00 0.24 0.47 -0.75 4.49 4.45 1xyuA20 SER 231 HB2 -0.01 -0.04 -0.03 -0.04 3.95 3.84 1xyuA20 SER 231 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92