============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 16 0.900 14.321 -4.725 2.527 -99.200 -91.000 PHE 18 1.000 4.119 -7.937 6.452 -99.200 -91.000 PHE 43 1.000 -0.270 10.979 -5.592 -99.200 -91.000 PHE 51 1.000 -4.869 15.875 -0.529 -99.200 -91.000 PHE 54 1.000 -3.935 3.662 -3.755 -99.200 -91.000 TYR 60 0.840 -3.759 -11.286 2.840 -99.200 -91.000 HIS 61 0.900 -6.227 -6.374 -2.040 -99.200 -91.000 HIS 66 0.900 -3.656 0.495 6.628 -99.200 -91.000 TYR 71 0.840 10.335 0.497 2.329 -99.200 -91.000 PHE 72 1.000 6.997 4.013 -2.372 -99.200 -91.000 HIS 76 0.900 -3.798 5.019 6.498 -99.200 -91.000 PHE 100 1.000 8.097 -3.539 -2.677 -99.200 -91.000 HIS 103 0.900 10.162 -9.225 -5.991 -99.200 -91.000 PHE 112 1.000 8.453 -7.884 -25.231 -99.200 -91.000 PHE 116 1.000 -4.090 3.438 -23.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whrA12 GLY 126 HA2 0.02 -0.00 0.12 -0.51 4.01 3.64 1whrA12 GLY 126 HA3 0.01 -0.11 0.23 -0.51 4.01 3.63 1whrA12 SER 127 H 0.01 0.08 0.10 -0.55 8.46 8.10 1whrA12 SER 127 HA 0.01 -0.02 0.31 -0.75 4.49 4.03 1whrA12 SER 127 HB2 0.01 -0.03 -0.29 -0.04 3.95 3.61 1whrA12 SER 127 HB3 0.01 0.15 0.34 -0.04 3.93 4.39 1whrA12 SER 128 H 0.02 0.07 -0.03 -0.55 8.46 7.97 1whrA12 SER 128 HA 0.03 0.18 0.95 -0.75 4.49 4.90 1whrA12 SER 128 HB2 0.07 0.05 0.00 -0.04 3.95 4.02 1whrA12 SER 128 HB3 0.05 0.06 -0.20 -0.04 3.93 3.80 1whrA12 GLY 129 H 0.03 0.20 0.14 -0.55 8.43 8.25 1whrA12 GLY 129 HA2 0.02 0.20 0.94 -0.51 4.01 4.66 1whrA12 GLY 129 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1whrA12 SER 130 H 0.01 0.22 0.22 -0.55 8.46 8.37 1whrA12 SER 130 HA 0.01 0.18 0.71 -0.75 4.49 4.63 1whrA12 SER 130 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.85 1whrA12 SER 130 HB3 0.00 -0.02 0.09 -0.04 3.93 3.97 1whrA12 SER 131 H 0.01 0.31 0.21 -0.55 8.46 8.44 1whrA12 SER 131 HA 0.00 0.06 0.51 -0.75 4.49 4.31 1whrA12 SER 131 HB2 0.00 0.07 -0.32 -0.04 3.95 3.66 1whrA12 SER 131 HB3 0.00 0.02 -0.09 -0.04 3.93 3.82 1whrA12 GLY 132 H 0.00 0.15 0.17 -0.55 8.43 8.21 1whrA12 GLY 132 HA2 0.00 0.25 0.89 -0.51 4.01 4.64 1whrA12 GLY 132 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 1whrA12 THR 133 H -0.00 0.30 0.21 -0.55 8.28 8.25 1whrA12 THR 133 HA -0.00 0.11 0.59 -0.75 4.39 4.33 1whrA12 THR 133 HB -0.01 0.00 -0.11 -0.04 4.32 4.16 1whrA12 THR 133 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.16 1whrA12 ASP 134 H -0.01 0.18 0.10 -0.55 8.40 8.12 1whrA12 ASP 134 HA -0.01 0.14 0.58 -0.75 4.63 4.58 1whrA12 ASP 134 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 1whrA12 ASP 134 HB3 -0.01 0.03 0.13 -0.04 2.70 2.81 1whrA12 SER 135 H -0.01 0.46 0.17 -0.55 8.46 8.53 1whrA12 SER 135 HA -0.01 0.12 0.54 -0.75 4.49 4.39 1whrA12 SER 135 HB2 -0.01 0.02 0.07 -0.04 3.95 4.00 1whrA12 SER 135 HB3 -0.01 0.04 0.24 -0.04 3.93 4.16 1whrA12 THR 136 H -0.01 0.51 -0.24 -0.55 8.28 7.99 1whrA12 THR 136 HA -0.02 0.12 0.68 -0.75 4.39 4.42 1whrA12 THR 136 HB -0.02 0.01 -0.01 -0.04 4.32 4.26 1whrA12 THR 136 HG23 -0.01 0.00 0.02 -0.04 1.22 1.20 1whrA12 GLY 137 H -0.01 0.15 -0.03 -0.55 8.43 7.99 1whrA12 GLY 137 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1whrA12 GLY 137 HA3 -0.01 0.20 0.76 -0.51 4.01 4.45 1whrA12 ILE 138 H -0.01 0.24 -0.09 -0.55 8.25 7.84 1whrA12 ILE 138 HA 0.00 0.06 0.51 -0.75 4.18 4.00 1whrA12 ILE 138 HB -0.02 0.05 0.13 -0.04 1.89 2.01 1whrA12 ILE 138 HG12 -0.04 0.02 -0.02 -0.04 1.49 1.41 1whrA12 ILE 138 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.13 1whrA12 ILE 138 HG23 -0.04 -0.00 -0.19 -0.04 0.93 0.66 1whrA12 ILE 138 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.82 1whrA12 ASP 139 H 0.03 0.24 0.23 -0.55 8.40 8.35 1whrA12 ASP 139 HA 0.06 0.07 0.43 -0.75 4.63 4.43 1whrA12 ASP 139 HB2 0.06 -0.02 0.25 -0.04 2.71 2.95 1whrA12 ASP 139 HB3 0.07 -0.07 0.10 -0.04 2.70 2.76 1whrA12 LEU 140 H 0.09 0.41 0.36 -0.55 8.37 8.68 1whrA12 LEU 140 HA 0.15 0.05 0.34 -0.75 4.35 4.13 1whrA12 LEU 140 HB2 0.27 -0.07 0.22 -0.04 1.64 2.01 1whrA12 LEU 140 HB3 0.37 0.03 0.02 -0.04 1.64 2.02 1whrA12 LEU 140 HG 0.05 0.18 0.15 -0.04 1.64 1.99 1whrA12 LEU 140 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 1whrA12 LEU 140 HD23 0.06 -0.01 0.04 -0.04 0.89 0.94 1whrA12 HIS 141 H 0.40 0.17 0.00 -0.55 8.41 8.44 1whrA12 HIS 141 HA 0.19 0.07 0.32 -0.75 4.63 4.45 1whrA12 HIS 141 HB2 0.31 0.06 0.13 -0.04 3.26 3.72 1whrA12 HIS 141 HB3 0.13 -0.05 0.04 -0.04 3.20 3.27 1whrA12 HIS 141 HD2 0.09 -0.02 0.04 -0.04 6.97 7.03 1whrA12 HIS 141 HE1 0.04 0.03 -0.03 -0.04 7.75 7.74 1whrA12 GLU 142 H 0.13 0.04 -0.47 -0.55 8.60 7.75 1whrA12 GLU 142 HA -0.13 0.03 0.36 -0.75 4.29 3.79 1whrA12 GLU 142 HB2 0.06 0.18 0.16 -0.04 2.09 2.45 1whrA12 GLU 142 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 1whrA12 GLU 142 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 1whrA12 GLU 142 HG3 0.03 0.01 0.06 -0.04 2.34 2.39 1whrA12 PHE 143 H 0.18 0.46 0.03 -0.55 8.34 8.46 1whrA12 PHE 143 HA -0.04 -0.02 0.37 -0.75 4.62 4.17 1whrA12 PHE 143 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.18 1whrA12 PHE 143 HB3 -0.00 0.09 0.17 -0.04 3.06 3.28 1whrA12 PHE 143 HD2 -0.04 0.01 -0.10 -0.04 7.28 7.11 1whrA12 PHE 143 HE2 -0.08 -0.00 -0.06 -0.04 7.38 7.20 1whrA12 PHE 143 HZ -0.12 -0.01 -0.06 -0.04 7.32 7.08 1whrA12 LEU 144 H 0.19 0.67 -0.13 -0.55 8.37 8.55 1whrA12 LEU 144 HA -0.16 -0.03 0.32 -0.75 4.35 3.72 1whrA12 LEU 144 HB2 0.05 0.17 0.10 -0.04 1.64 1.92 1whrA12 LEU 144 HB3 -0.25 -0.04 -0.04 -0.04 1.64 1.27 1whrA12 LEU 144 HG 0.17 0.03 -0.08 -0.04 1.64 1.71 1whrA12 LEU 144 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.83 1whrA12 LEU 144 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 1whrA12 VAL 145 H -0.14 0.63 -0.12 -0.55 8.24 8.06 1whrA12 VAL 145 HA -0.22 -0.02 0.42 -0.75 4.13 3.55 1whrA12 VAL 145 HB -0.20 0.13 0.20 -0.04 2.12 2.21 1whrA12 VAL 145 HG13 -0.14 -0.03 -0.08 -0.04 0.97 0.68 1whrA12 VAL 145 HG23 -0.29 -0.01 0.04 -0.04 0.95 0.65 1whrA12 ASN 146 H -0.19 0.67 0.02 -0.55 8.53 8.48 1whrA12 ASN 146 HA -0.15 -0.03 0.38 -0.75 4.76 4.21 1whrA12 ASN 146 HB2 -0.12 -0.03 0.10 -0.04 2.88 2.78 1whrA12 ASN 146 HB3 -0.27 0.15 0.20 -0.04 2.79 2.83 1whrA12 ASN 146 HD21 -0.44 0.09 -0.20 -0.04 7.03 6.43 1whrA12 ASN 146 HD22 -0.16 -0.05 -0.13 -0.04 7.74 7.36 1whrA12 THR 147 H -0.44 0.67 -0.24 -0.55 8.28 7.73 1whrA12 THR 147 HA -0.27 -0.05 0.41 -0.75 4.39 3.72 1whrA12 THR 147 HB -0.38 0.19 0.13 -0.04 4.32 4.22 1whrA12 THR 147 HG23 -0.19 -0.04 -0.03 -0.04 1.22 0.92 1whrA12 LEU 148 H -0.26 0.49 -0.09 -0.55 8.37 7.97 1whrA12 LEU 148 HA -0.14 0.01 0.29 -0.75 4.35 3.76 1whrA12 LEU 148 HB2 -0.27 0.17 0.19 -0.04 1.64 1.69 1whrA12 LEU 148 HB3 -0.26 -0.04 0.01 -0.04 1.64 1.31 1whrA12 LEU 148 HG -0.33 0.12 0.07 -0.04 1.64 1.46 1whrA12 LEU 148 HD13 -0.59 -0.03 -0.03 -0.04 0.93 0.24 1whrA12 LEU 148 HD23 -0.13 -0.02 0.04 -0.04 0.89 0.74 1whrA12 LYS 149 H -0.15 0.44 -0.33 -0.55 8.42 7.83 1whrA12 LYS 149 HA -0.06 0.03 0.42 -0.75 4.32 3.95 1whrA12 LYS 149 HB2 -0.09 0.06 0.20 -0.04 1.87 1.99 1whrA12 LYS 149 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.65 1whrA12 LYS 149 HG2 -0.07 -0.03 -0.02 -0.04 1.46 1.30 1whrA12 LYS 149 HG3 -0.12 0.19 -0.03 -0.04 1.46 1.46 1whrA12 LYS 149 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 1whrA12 LYS 149 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.51 1whrA12 LYS 149 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.79 1whrA12 LYS 149 HE3 -0.11 0.01 -0.23 -0.04 2.99 2.61 1whrA12 LYS 150 H -0.10 0.52 0.09 -0.55 8.42 8.38 1whrA12 LYS 150 HA -0.04 -0.01 0.41 -0.75 4.32 3.92 1whrA12 LYS 150 HB2 -0.09 0.05 0.18 -0.04 1.87 1.97 1whrA12 LYS 150 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.66 1whrA12 LYS 150 HG2 -0.06 0.00 0.10 -0.04 1.46 1.46 1whrA12 LYS 150 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 1whrA12 LYS 150 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 1whrA12 LYS 150 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1whrA12 LYS 150 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1whrA12 LYS 150 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1whrA12 ASN 151 H -0.08 0.60 -0.12 -0.55 8.53 8.39 1whrA12 ASN 151 HA -0.02 0.15 0.96 -0.75 4.76 5.09 1whrA12 ASN 151 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.82 1whrA12 ASN 151 HB3 -0.01 0.00 0.20 -0.04 2.79 2.94 1whrA12 ASN 151 HD21 0.06 0.02 -0.00 -0.04 7.03 7.07 1whrA12 ASN 151 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.65 1whrA12 PRO 152 HA -0.02 0.21 0.59 -0.51 4.44 4.71 1whrA12 PRO 152 HB2 0.01 -0.07 0.01 -0.04 2.28 2.19 1whrA12 PRO 152 HB3 -0.00 0.20 0.18 -0.04 2.02 2.35 1whrA12 PRO 152 HG2 -0.01 -0.16 0.15 -0.04 2.03 1.97 1whrA12 PRO 152 HG3 -0.01 0.09 0.12 -0.04 2.03 2.18 1whrA12 PRO 152 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 1whrA12 PRO 152 HD3 -0.03 0.59 -0.29 -0.04 3.65 3.88 1whrA12 ARG 153 H -0.01 0.23 -0.00 -0.55 8.46 8.13 1whrA12 ARG 153 HA -0.00 0.09 0.35 -0.75 4.34 4.01 1whrA12 ARG 153 HB2 -0.01 0.06 0.13 -0.04 1.90 2.03 1whrA12 ARG 153 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.72 1whrA12 ARG 153 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.62 1whrA12 ARG 153 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1whrA12 ARG 153 HD2 -0.01 0.00 0.03 -0.04 3.22 3.21 1whrA12 ARG 153 HD3 -0.01 0.01 0.06 -0.04 3.22 3.24 1whrA12 ASP 154 H -0.01 0.19 -0.65 -0.55 8.40 7.38 1whrA12 ASP 154 HA -0.01 -0.01 0.37 -0.75 4.63 4.22 1whrA12 ASP 154 HB2 -0.02 0.43 0.05 -0.04 2.71 3.13 1whrA12 ASP 154 HB3 -0.04 -0.08 -0.07 -0.04 2.70 2.47 1whrA12 ARG 155 H -0.02 0.54 -0.23 -0.55 8.46 8.19 1whrA12 ARG 155 HA -0.04 -0.08 0.30 -0.75 4.34 3.77 1whrA12 ARG 155 HB2 0.11 -0.08 0.08 -0.04 1.90 1.97 1whrA12 ARG 155 HB3 0.05 0.15 0.21 -0.04 1.80 2.17 1whrA12 ARG 155 HG2 0.01 0.09 -0.01 -0.04 1.67 1.72 1whrA12 ARG 155 HG3 0.01 -0.07 -0.31 -0.04 1.67 1.27 1whrA12 ARG 155 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 1whrA12 ARG 155 HD3 0.07 0.05 -0.00 -0.04 3.22 3.29 1whrA12 MET 156 H -0.01 0.38 -0.78 -0.55 8.47 7.51 1whrA12 MET 156 HA -0.00 0.01 0.36 -0.75 4.52 4.14 1whrA12 MET 156 HB2 -0.01 0.02 0.19 -0.04 2.15 2.31 1whrA12 MET 156 HB3 -0.01 -0.05 0.02 -0.04 2.03 1.96 1whrA12 MET 156 HG2 -0.01 -0.04 0.04 -0.04 2.63 2.59 1whrA12 MET 156 HG3 -0.01 0.18 0.11 -0.04 2.56 2.81 1whrA12 MET 156 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 1whrA12 MET 157 H -0.03 0.31 0.09 -0.55 8.47 8.29 1whrA12 MET 157 HA -0.04 0.03 0.42 -0.75 4.52 4.18 1whrA12 MET 157 HB2 -0.06 -0.00 0.12 -0.04 2.15 2.17 1whrA12 MET 157 HB3 -0.14 0.03 0.15 -0.04 2.03 2.03 1whrA12 MET 157 HG2 -0.13 -0.01 -0.02 -0.04 2.63 2.43 1whrA12 MET 157 HG3 -0.36 -0.03 -0.01 -0.04 2.56 2.13 1whrA12 MET 157 HE3 -0.57 -0.01 -0.05 -0.04 2.10 1.44 1whrA12 LEU 158 H -0.09 0.36 -0.19 -0.55 8.37 7.90 1whrA12 LEU 158 HA -0.09 -0.02 0.28 -0.75 4.35 3.76 1whrA12 LEU 158 HB2 -0.09 0.09 0.04 -0.04 1.64 1.63 1whrA12 LEU 158 HB3 -0.17 -0.02 -0.06 -0.04 1.64 1.35 1whrA12 LEU 158 HG -0.15 -0.04 -0.08 -0.04 1.64 1.34 1whrA12 LEU 158 HD13 -0.23 0.00 -0.11 -0.04 0.93 0.55 1whrA12 LEU 158 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 1whrA12 LEU 159 H 0.02 0.74 -0.17 -0.55 8.37 8.41 1whrA12 LEU 159 HA 0.16 -0.09 0.35 -0.75 4.35 4.02 1whrA12 LEU 159 HB2 0.03 0.19 0.19 -0.04 1.64 2.01 1whrA12 LEU 159 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.57 1whrA12 LEU 159 HG 0.09 0.10 0.08 -0.04 1.64 1.86 1whrA12 LEU 159 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1whrA12 LEU 159 HD23 0.15 -0.02 -0.15 -0.04 0.89 0.83 1whrA12 LYS 160 H 0.02 0.56 -0.01 -0.55 8.42 8.44 1whrA12 LYS 160 HA 0.03 -0.02 0.36 -0.75 4.32 3.93 1whrA12 LYS 160 HB2 0.01 0.04 0.15 -0.04 1.87 2.02 1whrA12 LYS 160 HB3 -0.01 0.13 0.21 -0.04 1.79 2.08 1whrA12 LYS 160 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1whrA12 LYS 160 HG3 0.03 -0.03 -0.22 -0.04 1.46 1.19 1whrA12 LYS 160 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 1whrA12 LYS 160 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1whrA12 LYS 160 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.95 1whrA12 LYS 160 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1whrA12 LEU 161 H -0.01 0.59 -0.23 -0.55 8.37 8.17 1whrA12 LEU 161 HA -0.01 -0.01 0.40 -0.75 4.35 3.97 1whrA12 LEU 161 HB2 -0.04 0.21 0.16 -0.04 1.64 1.93 1whrA12 LEU 161 HB3 -0.09 -0.06 -0.03 -0.04 1.64 1.42 1whrA12 LEU 161 HG -0.16 0.06 -0.01 -0.04 1.64 1.49 1whrA12 LEU 161 HD13 -0.24 -0.03 -0.08 -0.04 0.93 0.54 1whrA12 LEU 161 HD23 -0.60 -0.01 -0.02 -0.04 0.89 0.22 1whrA12 GLU 162 H 0.12 0.61 0.05 -0.55 8.60 8.83 1whrA12 GLU 162 HA 0.24 -0.03 0.39 -0.75 4.29 4.14 1whrA12 GLU 162 HB2 0.35 -0.03 0.13 -0.04 2.09 2.49 1whrA12 GLU 162 HB3 0.20 0.17 0.21 -0.04 1.99 2.52 1whrA12 GLU 162 HG2 0.15 0.03 -0.25 -0.04 2.34 2.23 1whrA12 GLU 162 HG3 0.31 -0.00 0.06 -0.04 2.34 2.66 1whrA12 GLN 163 H 0.09 0.67 -0.30 -0.55 8.47 8.38 1whrA12 GLN 163 HA 0.06 -0.02 0.41 -0.75 4.36 4.06 1whrA12 GLN 163 HB2 0.06 0.25 0.18 -0.04 2.15 2.60 1whrA12 GLN 163 HB3 0.05 -0.03 -0.03 -0.04 2.02 1.97 1whrA12 GLN 163 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.37 1whrA12 GLN 163 HG3 0.06 -0.03 -0.06 -0.04 2.39 2.32 1whrA12 GLN 163 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.92 1whrA12 GLN 163 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 1whrA12 GLU 164 H 0.09 0.55 0.03 -0.55 8.60 8.72 1whrA12 GLU 164 HA 0.09 0.02 0.38 -0.75 4.29 4.03 1whrA12 GLU 164 HB2 0.17 0.10 0.18 -0.04 2.09 2.51 1whrA12 GLU 164 HB3 0.17 -0.03 -0.05 -0.04 1.99 2.05 1whrA12 GLU 164 HG2 0.09 -0.01 0.03 -0.04 2.34 2.41 1whrA12 GLU 164 HG3 0.14 -0.03 -0.00 -0.04 2.34 2.41 1whrA12 ILE 165 H 0.11 0.61 -0.24 -0.55 8.25 8.17 1whrA12 ILE 165 HA 0.09 0.05 0.39 -0.75 4.18 3.96 1whrA12 ILE 165 HB -0.03 0.04 0.15 -0.04 1.89 2.00 1whrA12 ILE 165 HG12 0.22 -0.04 -0.08 -0.04 1.49 1.56 1whrA12 ILE 165 HG13 0.20 0.20 -0.08 -0.04 1.21 1.50 1whrA12 ILE 165 HG23 -0.40 0.00 -0.19 -0.04 0.93 0.30 1whrA12 ILE 165 HD13 0.22 -0.03 -0.12 -0.04 0.88 0.91 1whrA12 LEU 166 H -0.07 0.69 0.09 -0.55 8.37 8.54 1whrA12 LEU 166 HA -0.19 0.03 0.36 -0.75 4.35 3.80 1whrA12 LEU 166 HB2 0.01 0.10 0.19 -0.04 1.64 1.91 1whrA12 LEU 166 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 1whrA12 LEU 166 HG 0.06 0.10 0.13 -0.04 1.64 1.90 1whrA12 LEU 166 HD13 0.09 -0.04 -0.03 -0.04 0.93 0.92 1whrA12 LEU 166 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 1whrA12 GLU 167 H 0.03 0.54 -0.29 -0.55 8.60 8.34 1whrA12 GLU 167 HA 0.01 -0.01 0.44 -0.75 4.29 3.98 1whrA12 GLU 167 HB2 0.07 0.14 0.10 -0.04 2.09 2.36 1whrA12 GLU 167 HB3 0.05 -0.07 -0.00 -0.04 1.99 1.93 1whrA12 GLU 167 HG2 0.03 -0.06 0.03 -0.04 2.34 2.30 1whrA12 GLU 167 HG3 0.04 0.06 0.07 -0.04 2.34 2.47 1whrA12 PHE 168 H 0.14 0.34 -0.38 -0.55 8.34 7.90 1whrA12 PHE 168 HA -0.03 -0.05 0.40 -0.75 4.62 4.18 1whrA12 PHE 168 HB2 -0.04 -0.06 0.07 -0.04 3.15 3.07 1whrA12 PHE 168 HB3 -0.06 0.09 0.22 -0.04 3.06 3.27 1whrA12 PHE 168 HD2 -0.07 -0.02 -0.19 -0.04 7.28 6.96 1whrA12 PHE 168 HE2 -0.08 -0.04 -0.49 -0.04 7.38 6.73 1whrA12 PHE 168 HZ -0.15 0.12 -0.66 -0.04 7.32 6.59 1whrA12 ILE 169 H -0.02 0.46 -0.23 -0.55 8.25 7.92 1whrA12 ILE 169 HA -0.34 0.07 0.40 -0.75 4.18 3.55 1whrA12 ILE 169 HB -0.10 0.03 0.08 -0.04 1.89 1.86 1whrA12 ILE 169 HG12 -0.03 -0.02 -0.09 -0.04 1.49 1.31 1whrA12 ILE 169 HG13 0.01 0.15 -0.07 -0.04 1.21 1.26 1whrA12 ILE 169 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 1whrA12 ILE 169 HD13 -0.32 -0.04 -0.17 -0.04 0.88 0.32 1whrA12 ASN 170 H -0.08 0.39 -0.09 -0.55 8.53 8.20 1whrA12 ASN 170 HA -0.07 -0.00 0.36 -0.75 4.76 4.30 1whrA12 ASN 170 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.91 1whrA12 ASN 170 HB3 -0.04 0.03 0.14 -0.04 2.79 2.88 1whrA12 ASN 170 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 1whrA12 ASN 170 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 1whrA12 ASP 171 H -0.10 0.40 -0.24 -0.55 8.40 7.92 1whrA12 ASP 171 HA -0.06 -0.12 0.44 -0.75 4.63 4.13 1whrA12 ASP 171 HB2 -0.04 0.06 0.13 -0.04 2.71 2.82 1whrA12 ASP 171 HB3 -0.11 0.14 0.07 -0.04 2.70 2.75 1whrA12 ASN 172 H -0.06 -0.05 0.23 -0.55 8.53 8.10 1whrA12 ASN 172 HA -0.12 0.34 0.75 -0.75 4.76 4.98 1whrA12 ASN 172 HB2 -0.05 -0.00 0.03 -0.04 2.88 2.81 1whrA12 ASN 172 HB3 -0.06 0.08 0.09 -0.04 2.79 2.86 1whrA12 ASN 172 HD21 -0.03 0.04 -0.10 -0.04 7.03 6.90 1whrA12 ASN 172 HD22 -0.02 -0.05 0.01 -0.04 7.74 7.64 1whrA12 ASN 173 H -0.04 -0.04 0.11 -0.55 8.53 8.02 1whrA12 ASN 173 HA -0.01 0.02 0.33 -0.75 4.76 4.35 1whrA12 ASN 173 HB2 -0.01 -0.04 0.15 -0.04 2.88 2.93 1whrA12 ASN 173 HB3 -0.00 0.00 0.01 -0.04 2.79 2.76 1whrA12 ASN 173 HD21 0.02 0.01 -0.14 -0.04 7.03 6.88 1whrA12 ASN 173 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.67 1whrA12 ASN 174 H -0.06 -0.01 -0.54 -0.55 8.53 7.38 1whrA12 ASN 174 HA 0.06 0.01 0.65 -0.75 4.76 4.72 1whrA12 ASN 174 HB2 -0.02 0.05 -0.03 -0.04 2.88 2.83 1whrA12 ASN 174 HB3 0.25 0.04 -0.14 -0.04 2.79 2.90 1whrA12 ASN 174 HD21 0.03 -0.14 -0.17 -0.04 7.03 6.71 1whrA12 ASN 174 HD22 0.06 -0.01 -0.08 -0.04 7.74 7.67 1whrA12 GLN 175 H 0.15 -0.08 0.22 -0.55 8.47 8.22 1whrA12 GLN 175 HA -0.12 0.30 0.91 -0.75 4.36 4.69 1whrA12 GLN 175 HB2 0.13 -0.06 0.09 -0.04 2.15 2.27 1whrA12 GLN 175 HB3 0.04 -0.06 0.02 -0.04 2.02 1.98 1whrA12 GLN 175 HG2 -0.05 0.00 0.06 -0.04 2.40 2.37 1whrA12 GLN 175 HG3 -0.03 0.25 -0.31 -0.04 2.39 2.26 1whrA12 GLN 175 HE21 -0.02 0.07 -0.02 -0.04 6.97 6.96 1whrA12 GLN 175 HE22 0.02 -0.07 -0.01 -0.04 7.69 7.58 1whrA12 PHE 176 H 0.30 -0.02 0.23 -0.55 8.34 8.30 1whrA12 PHE 176 HA 0.14 0.22 1.05 -0.75 4.62 5.28 1whrA12 PHE 176 HB2 0.04 -0.06 0.09 -0.04 3.15 3.19 1whrA12 PHE 176 HB3 0.00 0.02 -0.04 -0.04 3.06 3.00 1whrA12 PHE 176 HD2 0.02 0.03 -0.06 -0.04 7.28 7.24 1whrA12 PHE 176 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 1whrA12 PHE 176 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 1whrA12 LYS 177 H -0.05 0.62 0.21 -0.55 8.42 8.65 1whrA12 LYS 177 HA -0.20 0.14 0.85 -0.75 4.32 4.34 1whrA12 LYS 177 HB2 -1.23 0.09 -0.24 -0.04 1.87 0.44 1whrA12 LYS 177 HB3 -0.96 -0.02 -0.09 -0.04 1.79 0.68 1whrA12 LYS 177 HG2 -0.99 -0.00 -0.17 -0.04 1.46 0.25 1whrA12 LYS 177 HG3 -0.87 -0.06 -0.37 -0.04 1.46 0.12 1whrA12 LYS 177 HD2 -0.30 -0.05 -0.00 -0.04 1.69 1.30 1whrA12 LYS 177 HD3 -0.34 0.07 -0.05 -0.04 1.68 1.31 1whrA12 LYS 177 HE2 -0.22 0.03 -0.11 -0.04 2.99 2.65 1whrA12 LYS 177 HE3 -0.43 -0.04 -0.14 -0.04 2.99 2.33 1whrA12 LYS 178 H -0.20 0.22 0.05 -0.55 8.42 7.93 1whrA12 LYS 178 HA -0.12 0.14 1.05 -0.75 4.32 4.64 1whrA12 LYS 178 HB2 -0.02 0.02 -0.08 -0.04 1.87 1.74 1whrA12 LYS 178 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.76 1whrA12 LYS 178 HG2 0.00 0.08 -0.42 -0.04 1.46 1.08 1whrA12 LYS 178 HG3 0.01 0.03 -0.15 -0.04 1.46 1.31 1whrA12 LYS 178 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 1whrA12 LYS 178 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1whrA12 LYS 178 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.84 1whrA12 LYS 178 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 1whrA12 PHE 179 H -0.10 0.21 0.13 -0.55 8.34 8.02 1whrA12 PHE 179 HA -0.02 0.07 0.48 -0.75 4.62 4.40 1whrA12 PHE 179 HB2 -0.02 -0.01 0.11 -0.04 3.15 3.19 1whrA12 PHE 179 HB3 -0.01 0.10 0.02 -0.04 3.06 3.12 1whrA12 PHE 179 HD2 -0.03 0.03 -0.02 -0.04 7.28 7.22 1whrA12 PHE 179 HE2 -0.04 -0.00 -0.08 -0.04 7.38 7.22 1whrA12 PHE 179 HZ -0.06 0.03 -0.10 -0.04 7.32 7.15 1whrA12 PRO 180 HA 0.06 0.04 0.40 -0.51 4.44 4.43 1whrA12 PRO 180 HB2 0.05 0.04 0.06 -0.04 2.28 2.39 1whrA12 PRO 180 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 1whrA12 PRO 180 HG2 0.08 0.07 0.04 -0.04 2.03 2.18 1whrA12 PRO 180 HG3 0.09 0.02 0.08 -0.04 2.03 2.17 1whrA12 PRO 180 HD2 0.31 0.03 0.20 -0.04 3.68 4.18 1whrA12 PRO 180 HD3 0.16 0.18 0.22 -0.04 3.65 4.17 1whrA12 GLN 181 H 0.03 0.04 0.12 -0.55 8.47 8.11 1whrA12 GLN 181 HA 0.02 0.05 0.27 -0.75 4.36 3.95 1whrA12 GLN 181 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1whrA12 GLN 181 HB3 -0.01 0.02 0.01 -0.04 2.02 2.01 1whrA12 GLN 181 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1whrA12 GLN 181 HG3 0.01 -0.02 0.07 -0.04 2.39 2.42 1whrA12 GLN 181 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1whrA12 GLN 181 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1whrA12 MET 182 H -0.01 0.28 0.23 -0.55 8.47 8.42 1whrA12 MET 182 HA -0.09 0.09 0.59 -0.75 4.52 4.35 1whrA12 MET 182 HB2 -0.01 0.04 -0.08 -0.04 2.15 2.06 1whrA12 MET 182 HB3 0.00 -0.12 0.04 -0.04 2.03 1.91 1whrA12 MET 182 HG2 0.06 -0.09 0.13 -0.04 2.63 2.69 1whrA12 MET 182 HG3 0.02 0.44 -0.21 -0.04 2.56 2.77 1whrA12 MET 182 HE3 -0.13 0.01 -0.09 -0.04 2.10 1.86 1whrA12 THR 183 H -0.30 0.12 0.17 -0.55 8.28 7.72 1whrA12 THR 183 HA -0.05 0.24 0.77 -0.75 4.39 4.60 1whrA12 THR 183 HB -0.17 0.10 0.09 -0.04 4.32 4.30 1whrA12 THR 183 HG23 -0.20 -0.04 -0.01 -0.04 1.22 0.92 1whrA12 SER 184 H 0.01 0.22 0.17 -0.55 8.46 8.32 1whrA12 SER 184 HA 0.03 0.13 0.34 -0.75 4.49 4.23 1whrA12 SER 184 HB2 0.07 -0.08 0.16 -0.04 3.95 4.06 1whrA12 SER 184 HB3 0.06 0.07 0.01 -0.04 3.93 4.04 1whrA12 TYR 185 H 0.19 0.09 -0.16 -0.55 8.29 7.86 1whrA12 TYR 185 HA 0.05 0.08 0.33 -0.75 4.56 4.26 1whrA12 TYR 185 HB2 0.05 0.00 0.09 -0.04 3.06 3.16 1whrA12 TYR 185 HB3 0.17 -0.01 0.01 -0.04 2.98 3.10 1whrA12 TYR 185 HD2 0.05 -0.02 -0.03 -0.04 7.15 7.11 1whrA12 TYR 185 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1whrA12 HIS 186 H 0.30 0.08 -0.27 -0.55 8.41 7.97 1whrA12 HIS 186 HA -0.05 0.00 0.41 -0.75 4.63 4.24 1whrA12 HIS 186 HB2 -0.03 0.07 0.20 -0.04 3.26 3.47 1whrA12 HIS 186 HB3 -0.09 0.05 -0.01 -0.04 3.20 3.11 1whrA12 HIS 186 HD2 0.14 -0.09 -0.03 -0.04 6.97 6.95 1whrA12 HIS 186 HE1 -0.01 0.06 0.02 -0.04 7.75 7.76 1whrA12 ARG 187 H 0.03 0.53 -0.08 -0.55 8.46 8.40 1whrA12 ARG 187 HA -0.25 -0.02 0.27 -0.75 4.34 3.58 1whrA12 ARG 187 HB2 -0.04 0.01 -0.03 -0.04 1.90 1.80 1whrA12 ARG 187 HB3 -0.03 0.12 0.07 -0.04 1.80 1.92 1whrA12 ARG 187 HG2 -0.03 -0.01 -0.19 -0.04 1.67 1.40 1whrA12 ARG 187 HG3 -0.21 -0.05 -0.02 -0.04 1.67 1.35 1whrA12 ARG 187 HD2 0.04 0.08 -0.07 -0.04 3.22 3.23 1whrA12 ARG 187 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.15 1whrA12 MET 188 H -0.06 0.45 -0.47 -0.55 8.47 7.84 1whrA12 MET 188 HA 0.05 0.02 0.44 -0.75 4.52 4.28 1whrA12 MET 188 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 1whrA12 MET 188 HB3 -0.13 0.16 0.17 -0.04 2.03 2.19 1whrA12 MET 188 HG2 -0.10 -0.03 -0.31 -0.04 2.63 2.15 1whrA12 MET 188 HG3 -0.07 -0.02 -0.03 -0.04 2.56 2.40 1whrA12 MET 188 HE3 -0.20 0.00 -0.02 -0.04 2.10 1.84 1whrA12 LEU 189 H -0.15 0.49 0.14 -0.55 8.37 8.31 1whrA12 LEU 189 HA -0.03 -0.02 0.36 -0.75 4.35 3.91 1whrA12 LEU 189 HB2 -0.18 0.04 0.19 -0.04 1.64 1.65 1whrA12 LEU 189 HB3 -0.14 -0.06 0.02 -0.04 1.64 1.42 1whrA12 LEU 189 HG -0.32 0.28 0.12 -0.04 1.64 1.68 1whrA12 LEU 189 HD13 -0.14 -0.04 -0.09 -0.04 0.93 0.62 1whrA12 LEU 189 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.69 1whrA12 LEU 190 H -0.16 0.70 -0.24 -0.55 8.37 8.12 1whrA12 LEU 190 HA -0.09 -0.02 0.39 -0.75 4.35 3.88 1whrA12 LEU 190 HB2 -0.22 -0.03 -0.02 -0.04 1.64 1.33 1whrA12 LEU 190 HB3 -0.29 0.15 0.02 -0.04 1.64 1.47 1whrA12 LEU 190 HG -0.08 -0.01 -0.34 -0.04 1.64 1.17 1whrA12 LEU 190 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1whrA12 LEU 190 HD23 -0.12 -0.00 -0.09 -0.04 0.89 0.64 1whrA12 HIS 191 H -0.28 0.57 -0.07 -0.55 8.41 8.08 1whrA12 HIS 191 HA -0.07 -0.06 0.33 -0.75 4.63 4.08 1whrA12 HIS 191 HB2 -0.08 0.19 0.23 -0.04 3.26 3.57 1whrA12 HIS 191 HB3 -0.03 -0.06 0.02 -0.04 3.20 3.08 1whrA12 HIS 191 HD2 -0.60 -0.08 -0.01 -0.04 6.97 6.23 1whrA12 HIS 191 HE1 -0.05 -0.04 -0.10 -0.04 7.75 7.52 1whrA12 ARG 192 H 0.03 0.48 -0.51 -0.55 8.46 7.91 1whrA12 ARG 192 HA 0.04 0.02 0.47 -0.75 4.34 4.13 1whrA12 ARG 192 HB2 0.04 0.25 0.17 -0.04 1.90 2.32 1whrA12 ARG 192 HB3 0.08 -0.09 -0.02 -0.04 1.80 1.73 1whrA12 ARG 192 HG2 -0.15 0.08 -0.04 -0.04 1.67 1.51 1whrA12 ARG 192 HG3 -0.35 -0.05 -0.05 -0.04 1.67 1.19 1whrA12 ARG 192 HD2 -0.56 -0.03 -0.05 -0.04 3.22 2.54 1whrA12 ARG 192 HD3 -0.10 -0.05 0.00 -0.04 3.22 3.03 1whrA12 VAL 193 H 0.06 0.50 0.10 -0.55 8.24 8.35 1whrA12 VAL 193 HA 0.14 -0.02 0.42 -0.75 4.13 3.92 1whrA12 VAL 193 HB 0.10 0.05 0.20 -0.04 2.12 2.43 1whrA12 VAL 193 HG13 0.32 -0.01 -0.10 -0.04 0.97 1.14 1whrA12 VAL 193 HG23 0.04 0.04 0.05 -0.04 0.95 1.04 1whrA12 ALA 194 H 0.15 0.77 -0.05 -0.55 8.40 8.72 1whrA12 ALA 194 HA 0.31 0.02 0.34 -0.75 4.34 4.25 1whrA12 ALA 194 HB3 0.20 0.01 -0.04 -0.04 1.41 1.54 1whrA12 ALA 195 H 0.17 0.49 -0.15 -0.55 8.40 8.36 1whrA12 ALA 195 HA 0.12 0.04 0.41 -0.75 4.34 4.16 1whrA12 ALA 195 HB3 0.09 0.09 0.16 -0.04 1.41 1.70 1whrA12 TYR 196 H 0.23 0.40 -0.43 -0.55 8.29 7.93 1whrA12 TYR 196 HA -0.00 -0.03 0.49 -0.75 4.56 4.26 1whrA12 TYR 196 HB2 0.02 0.04 0.17 -0.04 3.06 3.25 1whrA12 TYR 196 HB3 -0.14 0.13 0.20 -0.04 2.98 3.13 1whrA12 TYR 196 HD2 -0.19 0.02 -0.12 -0.04 7.15 6.83 1whrA12 TYR 196 HE2 -0.08 -0.16 0.08 -0.04 6.85 6.66 1whrA12 PHE 197 H 0.29 0.46 0.04 -0.55 8.34 8.57 1whrA12 PHE 197 HA 0.16 0.06 0.49 -0.75 4.62 4.58 1whrA12 PHE 197 HB2 0.15 0.02 0.15 -0.04 3.15 3.42 1whrA12 PHE 197 HB3 0.11 0.01 -0.01 -0.04 3.06 3.12 1whrA12 PHE 197 HD2 0.12 0.12 0.01 -0.04 7.28 7.49 1whrA12 PHE 197 HE2 0.06 -0.05 0.02 -0.04 7.38 7.37 1whrA12 PHE 197 HZ -0.03 -0.08 0.03 -0.04 7.32 7.20 1whrA12 GLY 198 H 0.18 0.23 -0.52 -0.55 8.43 7.78 1whrA12 GLY 198 HA2 0.08 0.05 0.29 -0.51 4.01 3.92 1whrA12 GLY 198 HA3 0.08 0.12 0.57 -0.51 4.01 4.27 1whrA12 MET 199 H 0.17 0.31 -0.01 -0.55 8.47 8.40 1whrA12 MET 199 HA 0.09 0.20 0.70 -0.75 4.52 4.76 1whrA12 MET 199 HB2 0.18 -0.10 -0.06 -0.04 2.15 2.13 1whrA12 MET 199 HB3 0.12 -0.07 0.08 -0.04 2.03 2.12 1whrA12 MET 199 HG2 0.20 0.01 -0.27 -0.04 2.63 2.53 1whrA12 MET 199 HG3 0.17 -0.08 -0.06 -0.04 2.56 2.56 1whrA12 MET 199 HE3 0.11 -0.02 -0.12 -0.04 2.10 2.04 1whrA12 ASP 200 H 0.07 0.18 0.09 -0.55 8.40 8.19 1whrA12 ASP 200 HA 0.05 0.18 0.93 -0.75 4.63 5.03 1whrA12 ASP 200 HB2 0.03 -0.04 0.12 -0.04 2.71 2.78 1whrA12 ASP 200 HB3 0.02 0.04 0.03 -0.04 2.70 2.75 1whrA12 HIS 201 H 0.12 0.15 0.02 -0.55 8.41 8.15 1whrA12 HIS 201 HA 0.09 0.33 0.64 -0.75 4.63 4.93 1whrA12 HIS 201 HB2 0.15 -0.05 -0.13 -0.04 3.26 3.19 1whrA12 HIS 201 HB3 0.15 -0.04 -0.07 -0.04 3.20 3.19 1whrA12 HIS 201 HD2 0.11 0.03 -0.02 -0.04 6.97 7.04 1whrA12 HIS 201 HE1 0.05 -0.02 -0.16 -0.04 7.75 7.58 1whrA12 ASN 202 H 0.21 0.26 0.29 -0.55 8.53 8.74 1whrA12 ASN 202 HA -0.06 0.13 0.79 -0.75 4.76 4.86 1whrA12 ASN 202 HB2 0.07 0.09 0.05 -0.04 2.88 3.05 1whrA12 ASN 202 HB3 0.04 0.07 0.02 -0.04 2.79 2.87 1whrA12 ASN 202 HD21 -0.01 -0.04 0.06 -0.04 7.03 7.00 1whrA12 ASN 202 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 1whrA12 VAL 203 H 0.06 0.16 0.14 -0.55 8.24 8.05 1whrA12 VAL 203 HA 0.13 0.12 0.66 -0.75 4.13 4.28 1whrA12 VAL 203 HB 0.07 0.01 0.04 -0.04 2.12 2.20 1whrA12 VAL 203 HG13 0.15 0.00 -0.08 -0.04 0.97 1.00 1whrA12 VAL 203 HG23 0.04 0.01 -0.03 -0.04 0.95 0.94 1whrA12 ASP 204 H 0.06 0.07 0.20 -0.55 8.40 8.19 1whrA12 ASP 204 HA 0.03 0.27 0.71 -0.75 4.63 4.89 1whrA12 ASP 204 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 1whrA12 ASP 204 HB3 0.03 0.21 0.12 -0.04 2.70 3.03 1whrA12 GLN 205 H 0.01 0.20 0.16 -0.55 8.47 8.30 1whrA12 GLN 205 HA 0.01 0.12 0.31 -0.75 4.36 4.05 1whrA12 GLN 205 HB2 0.01 0.06 0.05 -0.04 2.15 2.23 1whrA12 GLN 205 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 1whrA12 GLN 205 HG2 0.01 -0.06 0.11 -0.04 2.40 2.42 1whrA12 GLN 205 HG3 0.01 -0.00 -0.08 -0.04 2.39 2.28 1whrA12 GLN 205 HE21 0.00 -0.05 -0.00 -0.04 6.97 6.88 1whrA12 GLN 205 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 1whrA12 THR 206 H 0.02 -0.13 -0.54 -0.55 8.28 7.08 1whrA12 THR 206 HA 0.02 0.23 0.73 -0.75 4.39 4.61 1whrA12 THR 206 HB 0.02 0.05 -0.01 -0.04 4.32 4.33 1whrA12 THR 206 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1whrA12 GLY 207 H 0.03 -0.14 -0.07 -0.55 8.43 7.70 1whrA12 GLY 207 HA2 0.05 -0.12 0.31 -0.51 4.01 3.75 1whrA12 GLY 207 HA3 0.04 0.20 0.54 -0.51 4.01 4.28 1whrA12 LYS 208 H 0.03 -0.08 -0.03 -0.55 8.42 7.79 1whrA12 LYS 208 HA 0.03 0.20 0.62 -0.75 4.32 4.41 1whrA12 LYS 208 HB2 0.02 -0.06 0.09 -0.04 1.87 1.89 1whrA12 LYS 208 HB3 0.02 0.01 0.03 -0.04 1.79 1.80 1whrA12 LYS 208 HG2 0.02 -0.09 -0.18 -0.04 1.46 1.17 1whrA12 LYS 208 HG3 0.01 0.01 -0.02 -0.04 1.46 1.43 1whrA12 LYS 208 HD2 0.02 0.07 -0.11 -0.04 1.69 1.64 1whrA12 LYS 208 HD3 0.01 0.04 -0.08 -0.04 1.68 1.61 1whrA12 LYS 208 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1whrA12 LYS 208 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 1whrA12 ALA 209 H 0.04 -0.01 0.10 -0.55 8.40 7.98 1whrA12 ALA 209 HA 0.05 0.19 0.83 -0.75 4.34 4.65 1whrA12 ALA 209 HB3 0.06 0.06 -0.12 -0.04 1.41 1.36 1whrA12 VAL 210 H 0.08 0.14 0.07 -0.55 8.24 7.98 1whrA12 VAL 210 HA 0.16 0.30 0.78 -0.75 4.13 4.61 1whrA12 VAL 210 HB 0.28 -0.04 -0.06 -0.04 2.12 2.26 1whrA12 VAL 210 HG13 0.11 -0.00 -0.19 -0.04 0.97 0.85 1whrA12 VAL 210 HG23 0.05 -0.01 -0.05 -0.04 0.95 0.90 1whrA12 ILE 211 H 0.16 0.63 0.38 -0.55 8.25 8.87 1whrA12 ILE 211 HA 0.04 0.14 1.15 -0.75 4.18 4.75 1whrA12 ILE 211 HB 0.09 -0.02 0.13 -0.04 1.89 2.05 1whrA12 ILE 211 HG12 0.03 -0.00 -0.10 -0.04 1.49 1.38 1whrA12 ILE 211 HG13 0.06 -0.06 -0.47 -0.04 1.21 0.70 1whrA12 ILE 211 HG23 0.10 0.04 -0.12 -0.04 0.93 0.91 1whrA12 ILE 211 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 1whrA12 ILE 212 H -0.04 0.38 0.31 -0.55 8.25 8.34 1whrA12 ILE 212 HA 0.09 0.33 0.85 -0.75 4.18 4.70 1whrA12 ILE 212 HB 0.03 0.02 0.05 -0.04 1.89 1.94 1whrA12 ILE 212 HG12 -0.28 -0.04 0.00 -0.04 1.49 1.14 1whrA12 ILE 212 HG13 -0.36 0.02 -0.17 -0.04 1.21 0.66 1whrA12 ILE 212 HG23 0.18 -0.04 -0.21 -0.04 0.93 0.82 1whrA12 ILE 212 HD13 -0.17 0.00 -0.13 -0.04 0.88 0.55 1whrA12 ASN 213 H 0.01 0.11 0.22 -0.55 8.53 8.32 1whrA12 ASN 213 HA -0.25 0.15 0.88 -0.75 4.76 4.79 1whrA12 ASN 213 HB2 -1.15 0.05 0.16 -0.04 2.88 1.90 1whrA12 ASN 213 HB3 -0.21 0.01 -0.17 -0.04 2.79 2.37 1whrA12 ASN 213 HD21 -0.20 0.02 -0.06 -0.04 7.03 6.75 1whrA12 ASN 213 HD22 -0.05 -0.06 -0.13 -0.04 7.74 7.46 1whrA12 LYS 214 H -0.29 0.38 0.25 -0.55 8.42 8.21 1whrA12 LYS 214 HA 0.01 0.11 0.93 -0.75 4.32 4.61 1whrA12 LYS 214 HB2 -0.27 0.05 -0.00 -0.04 1.87 1.61 1whrA12 LYS 214 HB3 -0.18 0.01 0.27 -0.04 1.79 1.85 1whrA12 LYS 214 HG2 -0.19 0.07 0.01 -0.04 1.46 1.31 1whrA12 LYS 214 HG3 -0.11 -0.09 -0.37 -0.04 1.46 0.85 1whrA12 LYS 214 HD2 -0.11 -0.10 0.03 -0.04 1.69 1.48 1whrA12 LYS 214 HD3 -0.33 0.17 0.04 -0.04 1.68 1.52 1whrA12 LYS 214 HE2 -0.11 0.01 -0.00 -0.04 2.99 2.84 1whrA12 LYS 214 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 1whrA12 THR 215 H -0.02 0.27 0.19 -0.55 8.28 8.17 1whrA12 THR 215 HA -0.04 0.19 0.90 -0.75 4.39 4.69 1whrA12 THR 215 HB -0.01 -0.11 0.04 -0.04 4.32 4.19 1whrA12 THR 215 HG23 -0.03 0.03 -0.29 -0.04 1.22 0.89 1whrA12 SER 216 H -0.02 0.13 0.11 -0.55 8.46 8.14 1whrA12 SER 216 HA -0.02 0.15 0.32 -0.75 4.49 4.19 1whrA12 SER 216 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.92 1whrA12 SER 216 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 1whrA12 ASN 217 H 0.00 -0.03 -0.22 -0.55 8.53 7.73 1whrA12 ASN 217 HA 0.01 -0.03 0.28 -0.75 4.76 4.27 1whrA12 ASN 217 HB2 0.02 0.01 0.00 -0.04 2.88 2.86 1whrA12 ASN 217 HB3 0.02 0.07 0.03 -0.04 2.79 2.86 1whrA12 ASN 217 HD21 0.01 0.07 0.03 -0.04 7.03 7.10 1whrA12 ASN 217 HD22 0.00 -0.09 -0.03 -0.04 7.74 7.58 1whrA12 THR 218 H 0.02 0.17 -0.56 -0.55 8.28 7.36 1whrA12 THR 218 HA 0.09 0.21 0.50 -0.75 4.39 4.44 1whrA12 THR 218 HB 0.01 0.13 0.24 -0.04 4.32 4.66 1whrA12 THR 218 HG23 0.04 -0.02 -0.15 -0.04 1.22 1.05 1whrA12 ARG 219 H 0.09 0.32 0.43 -0.55 8.46 8.75 1whrA12 ARG 219 HA 0.04 0.15 0.92 -0.75 4.34 4.70 1whrA12 ARG 219 HB2 0.04 0.06 0.09 -0.04 1.90 2.04 1whrA12 ARG 219 HB3 0.04 -0.05 0.09 -0.04 1.80 1.84 1whrA12 ARG 219 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 1whrA12 ARG 219 HG3 0.02 0.26 -0.30 -0.04 1.67 1.61 1whrA12 ARG 219 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.08 1whrA12 ARG 219 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1whrA12 ILE 220 H 0.05 0.08 0.15 -0.55 8.25 7.99 1whrA12 ILE 220 HA 0.19 0.06 0.52 -0.75 4.18 4.20 1whrA12 ILE 220 HB 0.04 -0.04 0.17 -0.04 1.89 2.02 1whrA12 ILE 220 HG12 0.06 -0.00 0.02 -0.04 1.49 1.52 1whrA12 ILE 220 HG13 0.04 0.00 0.05 -0.04 1.21 1.26 1whrA12 ILE 220 HG23 0.06 0.06 -0.11 -0.04 0.93 0.90 1whrA12 ILE 220 HD13 0.02 -0.01 0.02 -0.04 0.88 0.86 1whrA12 PRO 221 HA 0.04 0.13 0.38 -0.51 4.44 4.48 1whrA12 PRO 221 HB2 0.04 -0.18 0.12 -0.04 2.28 2.22 1whrA12 PRO 221 HB3 0.09 0.12 0.11 -0.04 2.02 2.30 1whrA12 PRO 221 HG2 0.00 -0.05 -0.18 -0.04 2.03 1.76 1whrA12 PRO 221 HG3 -0.22 0.01 0.01 -0.04 2.03 1.79 1whrA12 PRO 221 HD2 0.26 0.03 0.16 -0.04 3.68 4.08 1whrA12 PRO 221 HD3 0.48 0.29 0.25 -0.04 3.65 4.63 1whrA12 GLU 222 H 0.02 0.06 0.16 -0.55 8.60 8.29 1whrA12 GLU 222 HA -0.01 0.22 0.72 -0.75 4.29 4.47 1whrA12 GLU 222 HB2 -0.03 0.01 0.05 -0.04 2.09 2.08 1whrA12 GLU 222 HB3 -0.03 0.03 0.09 -0.04 1.99 2.05 1whrA12 GLU 222 HG2 -0.02 -0.06 0.22 -0.04 2.34 2.44 1whrA12 GLU 222 HG3 -0.09 0.03 0.03 -0.04 2.34 2.27 1whrA12 GLN 223 H -0.07 0.10 0.15 -0.55 8.47 8.10 1whrA12 GLN 223 HA -0.06 0.18 0.78 -0.75 4.36 4.51 1whrA12 GLN 223 HB2 -0.08 -0.06 0.01 -0.04 2.15 1.98 1whrA12 GLN 223 HB3 -0.04 0.06 -0.01 -0.04 2.02 1.99 1whrA12 GLN 223 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.39 1whrA12 GLN 223 HG3 -0.02 0.20 -0.24 -0.04 2.39 2.29 1whrA12 GLN 223 HE21 -0.00 0.06 -0.05 -0.04 6.97 6.94 1whrA12 GLN 223 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 1whrA12 ARG 224 H -0.10 0.15 0.12 -0.55 8.46 8.08 1whrA12 ARG 224 HA -0.64 0.27 0.84 -0.75 4.34 4.05 1whrA12 ARG 224 HB2 -0.09 -0.01 0.06 -0.04 1.90 1.83 1whrA12 ARG 224 HB3 -0.20 -0.09 0.16 -0.04 1.80 1.63 1whrA12 ARG 224 HG2 -0.06 0.05 -0.12 -0.04 1.67 1.50 1whrA12 ARG 224 HG3 -0.01 0.07 -0.03 -0.04 1.67 1.67 1whrA12 ARG 224 HD2 -0.28 0.04 -0.46 -0.04 3.22 2.49 1whrA12 ARG 224 HD3 0.04 0.11 -0.12 -0.04 3.22 3.21 1whrA12 PHE 225 H -0.62 0.24 0.14 -0.55 8.34 7.55 1whrA12 PHE 225 HA 0.22 0.17 0.69 -0.75 4.62 4.94 1whrA12 PHE 225 HB2 0.10 0.05 0.01 -0.04 3.15 3.27 1whrA12 PHE 225 HB3 0.21 0.06 0.12 -0.04 3.06 3.41 1whrA12 PHE 225 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.17 1whrA12 PHE 225 HE2 -0.14 0.02 -0.02 -0.04 7.38 7.20 1whrA12 PHE 225 HZ -0.37 0.03 -0.00 -0.04 7.32 6.93 1whrA12 SER 226 H 0.01 0.05 -0.35 -0.55 8.46 7.63 1whrA12 SER 226 HA 0.01 0.20 0.52 -0.75 4.49 4.47 1whrA12 SER 226 HB2 0.03 -0.01 0.02 -0.04 3.95 3.96 1whrA12 SER 226 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 1whrA12 GLU 227 H 0.05 0.07 -0.45 -0.55 8.60 7.73 1whrA12 GLU 227 HA 0.00 0.25 0.74 -0.75 4.29 4.52 1whrA12 GLU 227 HB2 0.03 0.06 0.00 -0.04 2.09 2.15 1whrA12 GLU 227 HB3 0.02 -0.02 0.00 -0.04 1.99 1.95 1whrA12 GLU 227 HG2 0.09 -0.01 0.13 -0.04 2.34 2.51 1whrA12 GLU 227 HG3 0.09 0.05 -0.09 -0.04 2.34 2.34 1whrA12 HIS 228 H 0.17 0.07 -0.06 -0.55 8.41 8.05 1whrA12 HIS 228 HA 0.03 0.11 0.38 -0.75 4.63 4.40 1whrA12 HIS 228 HB2 0.04 0.03 0.11 -0.04 3.26 3.40 1whrA12 HIS 228 HB3 0.08 -0.04 0.12 -0.04 3.20 3.31 1whrA12 HIS 228 HD2 0.01 0.01 -0.15 -0.04 6.97 6.80 1whrA12 HIS 228 HE1 0.03 -0.06 0.02 -0.04 7.75 7.69 1whrA12 ILE 229 H -0.30 -0.01 -0.94 -0.55 8.25 6.45 1whrA12 ILE 229 HA -0.26 0.16 0.61 -0.75 4.18 3.93 1whrA12 ILE 229 HB -0.16 -0.03 0.08 -0.04 1.89 1.74 1whrA12 ILE 229 HG12 -0.10 -0.07 -0.01 -0.04 1.49 1.26 1whrA12 ILE 229 HG13 -0.15 -0.05 -0.41 -0.04 1.21 0.56 1whrA12 ILE 229 HG23 -0.67 0.04 -0.07 -0.04 0.93 0.20 1whrA12 ILE 229 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.56 1whrA12 LYS 230 H -0.06 0.44 -0.46 -0.55 8.42 7.79 1whrA12 LYS 230 HA -0.02 0.05 0.59 -0.75 4.32 4.19 1whrA12 LYS 230 HB2 -0.00 0.18 0.15 -0.04 1.87 2.16 1whrA12 LYS 230 HB3 0.00 -0.01 -0.07 -0.04 1.79 1.67 1whrA12 LYS 230 HG2 -0.02 0.07 0.06 -0.04 1.46 1.53 1whrA12 LYS 230 HG3 0.00 -0.09 0.10 -0.04 1.46 1.43 1whrA12 LYS 230 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 1whrA12 LYS 230 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1whrA12 LYS 230 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1whrA12 LYS 230 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1whrA12 ASP 231 H 0.00 0.17 0.15 -0.55 8.40 8.18 1whrA12 ASP 231 HA 0.01 0.16 0.84 -0.75 4.63 4.88 1whrA12 ASP 231 HB2 0.01 0.07 0.12 -0.04 2.71 2.86 1whrA12 ASP 231 HB3 0.01 -0.11 0.04 -0.04 2.70 2.60 1whrA12 GLU 232 H 0.01 0.17 0.11 -0.55 8.60 8.34 1whrA12 GLU 232 HA 0.01 0.06 0.26 -0.75 4.29 3.87 1whrA12 GLU 232 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 1whrA12 GLU 232 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1whrA12 GLU 232 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1whrA12 GLU 232 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1whrA12 LYS 233 H 0.01 -0.04 -0.45 -0.55 8.42 7.39 1whrA12 LYS 233 HA 0.01 -0.03 0.35 -0.75 4.32 3.89 1whrA12 LYS 233 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 1whrA12 LYS 233 HB3 0.02 0.02 0.02 -0.04 1.79 1.80 1whrA12 LYS 233 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.41 1whrA12 LYS 233 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1whrA12 LYS 233 HD2 0.01 0.12 -0.61 -0.04 1.69 1.17 1whrA12 LYS 233 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.54 1whrA12 LYS 233 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 1whrA12 LYS 233 HE3 0.03 -0.03 -0.13 -0.04 2.99 2.83 1whrA12 ASN 234 H 0.00 0.06 0.25 -0.55 8.53 8.30 1whrA12 ASN 234 HA 0.01 0.07 0.43 -0.75 4.76 4.51 1whrA12 ASN 234 HB2 -0.01 -0.06 0.20 -0.04 2.88 2.97 1whrA12 ASN 234 HB3 -0.01 0.01 0.04 -0.04 2.79 2.79 1whrA12 ASN 234 HD21 0.00 0.00 0.04 -0.04 7.03 7.04 1whrA12 ASN 234 HD22 0.00 -0.03 0.05 -0.04 7.74 7.72 1whrA12 THR 235 H 0.02 0.22 0.32 -0.55 8.28 8.29 1whrA12 THR 235 HA 0.01 0.10 0.85 -0.75 4.39 4.59 1whrA12 THR 235 HB 0.07 0.06 0.03 -0.04 4.32 4.44 1whrA12 THR 235 HG23 0.07 0.00 0.08 -0.04 1.22 1.33 1whrA12 GLU 236 H -0.15 0.19 0.15 -0.55 8.60 8.25 1whrA12 GLU 236 HA -0.04 0.18 0.98 -0.75 4.29 4.66 1whrA12 GLU 236 HB2 -0.09 0.03 -0.07 -0.04 2.09 1.92 1whrA12 GLU 236 HB3 -0.21 -0.01 0.13 -0.04 1.99 1.85 1whrA12 GLU 236 HG2 -0.12 -0.02 -0.06 -0.04 2.34 2.09 1whrA12 GLU 236 HG3 -0.15 0.02 -0.32 -0.04 2.34 1.85 1whrA12 PHE 237 H 0.05 0.32 0.18 -0.55 8.34 8.34 1whrA12 PHE 237 HA 0.00 0.09 0.52 -0.75 4.62 4.48 1whrA12 PHE 237 HB2 0.00 -0.02 -0.22 -0.04 3.15 2.86 1whrA12 PHE 237 HB3 0.00 -0.01 -0.05 -0.04 3.06 2.96 1whrA12 PHE 237 HD2 0.00 -0.08 -0.06 -0.04 7.28 7.10 1whrA12 PHE 237 HE2 0.00 -0.04 0.02 -0.04 7.38 7.32 1whrA12 PHE 237 HZ -0.00 -0.04 0.03 -0.04 7.32 7.27 1whrA12 GLN 238 H 0.25 0.25 0.14 -0.55 8.47 8.56 1whrA12 GLN 238 HA 0.09 0.10 0.59 -0.75 4.36 4.39 1whrA12 GLN 238 HB2 0.06 0.10 -0.22 -0.04 2.15 2.05 1whrA12 GLN 238 HB3 0.06 -0.03 -0.03 -0.04 2.02 1.99 1whrA12 GLN 238 HG2 0.04 -0.01 -0.05 -0.04 2.40 2.33 1whrA12 GLN 238 HG3 0.05 -0.01 -0.18 -0.04 2.39 2.21 1whrA12 GLN 238 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 1whrA12 GLN 238 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 1whrA12 GLN 239 H 0.06 0.28 0.16 -0.55 8.47 8.42 1whrA12 GLN 239 HA 0.06 0.11 0.68 -0.75 4.36 4.46 1whrA12 GLN 239 HB2 0.03 0.04 0.07 -0.04 2.15 2.26 1whrA12 GLN 239 HB3 0.04 0.03 -0.23 -0.04 2.02 1.82 1whrA12 GLN 239 HG2 0.03 0.02 -0.18 -0.04 2.40 2.23 1whrA12 GLN 239 HG3 -0.01 0.02 -0.10 -0.04 2.39 2.25 1whrA12 GLN 239 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1whrA12 GLN 239 HE22 0.01 0.02 -0.05 -0.04 7.69 7.64 1whrA12 ARG 240 H 0.08 0.23 0.19 -0.55 8.46 8.41 1whrA12 ARG 240 HA 0.09 0.20 0.84 -0.75 4.34 4.72 1whrA12 ARG 240 HB2 0.06 -0.02 -0.02 -0.04 1.90 1.88 1whrA12 ARG 240 HB3 0.06 0.02 0.04 -0.04 1.80 1.88 1whrA12 ARG 240 HG2 0.05 0.03 -0.50 -0.04 1.67 1.20 1whrA12 ARG 240 HG3 0.04 -0.00 -0.10 -0.04 1.67 1.56 1whrA12 ARG 240 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.21 1whrA12 ARG 240 HD3 0.04 -0.00 0.04 -0.04 3.22 3.26 1whrA12 PHE 241 H 0.15 0.27 0.18 -0.55 8.34 8.38 1whrA12 PHE 241 HA 0.01 0.12 0.70 -0.75 4.62 4.69 1whrA12 PHE 241 HB2 0.01 0.01 -0.29 -0.04 3.15 2.84 1whrA12 PHE 241 HB3 0.01 0.00 -0.05 -0.04 3.06 2.98 1whrA12 PHE 241 HD2 0.01 0.04 0.00 -0.04 7.28 7.29 1whrA12 PHE 241 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 1whrA12 PHE 241 HZ 0.01 -0.01 0.01 -0.04 7.32 7.28 1whrA12 ILE 242 H -0.72 0.24 0.17 -0.55 8.25 7.38 1whrA12 ILE 242 HA -0.11 0.17 0.88 -0.75 4.18 4.37 1whrA12 ILE 242 HB -0.17 -0.02 0.01 -0.04 1.89 1.68 1whrA12 ILE 242 HG12 -0.05 0.02 -0.09 -0.04 1.49 1.34 1whrA12 ILE 242 HG13 -0.04 0.20 -0.46 -0.04 1.21 0.87 1whrA12 ILE 242 HG23 -0.07 0.02 0.02 -0.04 0.93 0.86 1whrA12 ILE 242 HD13 -0.06 -0.05 -0.19 -0.04 0.88 0.54 1whrA12 LEU 243 H -0.09 0.24 0.19 -0.55 8.37 8.16 1whrA12 LEU 243 HA -0.15 0.17 0.87 -0.75 4.35 4.49 1whrA12 LEU 243 HB2 -0.01 0.10 0.06 -0.04 1.64 1.75 1whrA12 LEU 243 HB3 -0.04 0.04 0.01 -0.04 1.64 1.60 1whrA12 LEU 243 HG 0.07 0.03 -0.06 -0.04 1.64 1.64 1whrA12 LEU 243 HD13 0.03 0.02 -0.29 -0.04 0.93 0.65 1whrA12 LEU 243 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1whrA12 SER 244 H -0.03 0.21 0.20 -0.55 8.46 8.29 1whrA12 SER 244 HA -0.02 0.19 0.72 -0.75 4.49 4.64 1whrA12 SER 244 HB2 -0.02 -0.10 0.12 -0.04 3.95 3.92 1whrA12 SER 244 HB3 -0.03 0.07 -0.13 -0.04 3.93 3.79 1whrA12 GLY 245 H -0.01 0.11 0.01 -0.55 8.43 8.00 1whrA12 GLY 245 HA2 0.00 0.06 0.47 -0.51 4.01 4.03 1whrA12 GLY 245 HA3 0.00 0.05 0.43 -0.51 4.01 3.99 1whrA12 PRO 246 HA -0.00 0.08 0.45 -0.51 4.44 4.46 1whrA12 PRO 246 HB2 -0.00 0.05 0.13 -0.04 2.28 2.41 1whrA12 PRO 246 HB3 -0.00 0.01 0.14 -0.04 2.02 2.13 1whrA12 PRO 246 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.01 1whrA12 PRO 246 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1whrA12 PRO 246 HD2 -0.00 0.13 0.12 -0.04 3.68 3.90 1whrA12 PRO 246 HD3 -0.01 0.04 0.10 -0.04 3.65 3.75 1whrA12 SER 247 H -0.00 0.23 0.24 -0.55 8.46 8.38 1whrA12 SER 247 HA 0.00 0.09 0.48 -0.75 4.49 4.31 1whrA12 SER 247 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1whrA12 SER 247 HB3 0.00 0.20 -0.04 -0.04 3.93 4.06 1whrA12 SER 248 H 0.00 0.32 0.21 -0.55 8.46 8.44 1whrA12 SER 248 HA 0.00 0.08 0.42 -0.75 4.49 4.24 1whrA12 SER 248 HB2 0.00 -0.07 0.15 -0.04 3.95 3.99 1whrA12 SER 248 HB3 0.00 0.19 -0.17 -0.04 3.93 3.92 1whrA12 GLY 249 H 0.00 0.11 0.07 -0.55 8.43 8.06 1whrA12 GLY 249 HA2 0.00 0.06 0.21 -0.51 4.01 3.77 1whrA12 GLY 249 HA3 0.00 0.07 0.16 -0.51 4.01 3.74