============================================================================= 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 13.481 -4.286 2.045 -99.200 -91.000 PHE 18 1.000 3.809 -8.461 6.058 -99.200 -91.000 PHE 43 1.000 -0.652 10.891 -5.531 -99.200 -91.000 PHE 51 1.000 -4.806 15.457 0.084 -99.200 -91.000 PHE 54 1.000 -4.439 3.524 -3.907 -99.200 -91.000 TYR 60 0.840 -3.382 -10.801 2.911 -99.200 -91.000 HIS 61 0.900 -7.099 -6.402 -1.815 -99.200 -91.000 HIS 66 0.900 -3.942 0.812 6.317 -99.200 -91.000 TYR 71 0.840 9.886 -0.160 2.660 -99.200 -91.000 PHE 72 1.000 7.432 3.469 -2.010 -99.200 -91.000 HIS 76 0.900 -3.345 5.418 6.451 -99.200 -91.000 PHE 100 1.000 7.621 -3.884 -3.052 -99.200 -91.000 HIS 103 0.900 13.487 -9.371 -3.901 -99.200 -91.000 PHE 112 1.000 2.421 -5.636 -15.954 -99.200 -91.000 PHE 116 1.000 -6.172 2.010 -16.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whrA3 GLY 126 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.63 1whrA3 GLY 126 HA3 -0.00 -0.03 0.17 -0.51 4.01 3.64 1whrA3 SER 127 H -0.00 0.15 0.10 -0.55 8.46 8.16 1whrA3 SER 127 HA -0.00 0.17 1.00 -0.75 4.49 4.90 1whrA3 SER 127 HB2 -0.00 -0.03 0.12 -0.04 3.95 3.99 1whrA3 SER 127 HB3 -0.00 0.02 0.01 -0.04 3.93 3.91 1whrA3 SER 128 H -0.00 0.24 0.18 -0.55 8.46 8.34 1whrA3 SER 128 HA -0.00 0.18 0.78 -0.75 4.49 4.69 1whrA3 SER 128 HB2 -0.00 0.03 -0.03 -0.04 3.95 3.91 1whrA3 SER 128 HB3 -0.00 -0.12 0.13 -0.04 3.93 3.90 1whrA3 GLY 129 H -0.00 0.10 0.12 -0.55 8.43 8.10 1whrA3 GLY 129 HA2 -0.00 0.05 0.34 -0.51 4.01 3.89 1whrA3 GLY 129 HA3 -0.00 0.11 0.51 -0.51 4.01 4.12 1whrA3 SER 130 H -0.00 0.21 0.23 -0.55 8.46 8.35 1whrA3 SER 130 HA -0.00 0.12 0.57 -0.75 4.49 4.42 1whrA3 SER 130 HB2 -0.00 0.09 -0.26 -0.04 3.95 3.74 1whrA3 SER 130 HB3 -0.00 -0.02 -0.05 -0.04 3.93 3.81 1whrA3 SER 131 H -0.00 0.24 0.20 -0.55 8.46 8.36 1whrA3 SER 131 HA -0.00 0.18 0.74 -0.75 4.49 4.65 1whrA3 SER 131 HB2 -0.00 0.01 -0.02 -0.04 3.95 3.89 1whrA3 SER 131 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 1whrA3 GLY 132 H -0.00 0.21 -0.00 -0.55 8.43 8.09 1whrA3 GLY 132 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 1whrA3 GLY 132 HA3 -0.00 0.09 0.62 -0.51 4.01 4.21 1whrA3 THR 133 H -0.00 0.18 0.07 -0.55 8.28 7.97 1whrA3 THR 133 HA -0.00 0.06 0.32 -0.75 4.39 4.01 1whrA3 THR 133 HB -0.00 0.04 0.17 -0.04 4.32 4.49 1whrA3 THR 133 HG23 -0.00 0.00 0.00 -0.04 1.22 1.18 1whrA3 ASP 134 H -0.00 -0.08 -0.49 -0.55 8.40 7.29 1whrA3 ASP 134 HA 0.00 0.08 0.36 -0.75 4.63 4.32 1whrA3 ASP 134 HB2 -0.00 0.02 0.03 -0.04 2.71 2.71 1whrA3 ASP 134 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.66 1whrA3 SER 135 H 0.00 0.17 0.13 -0.55 8.46 8.22 1whrA3 SER 135 HA 0.01 0.13 0.93 -0.75 4.49 4.80 1whrA3 SER 135 HB2 0.00 0.12 0.06 -0.04 3.95 4.10 1whrA3 SER 135 HB3 0.01 0.01 0.21 -0.04 3.93 4.11 1whrA3 THR 136 H 0.01 0.22 -0.01 -0.55 8.28 7.94 1whrA3 THR 136 HA 0.01 0.10 0.38 -0.75 4.39 4.12 1whrA3 THR 136 HB 0.01 -0.15 0.10 -0.04 4.32 4.24 1whrA3 THR 136 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 1whrA3 GLY 137 H 0.01 -0.06 0.02 -0.55 8.43 7.85 1whrA3 GLY 137 HA2 0.02 0.04 0.17 -0.51 4.01 3.73 1whrA3 GLY 137 HA3 0.02 0.28 0.91 -0.51 4.01 4.71 1whrA3 ILE 138 H 0.02 0.02 0.10 -0.55 8.25 7.85 1whrA3 ILE 138 HA 0.02 0.16 0.67 -0.75 4.18 4.28 1whrA3 ILE 138 HB 0.03 0.01 0.20 -0.04 1.89 2.08 1whrA3 ILE 138 HG12 0.01 -0.16 0.02 -0.04 1.49 1.32 1whrA3 ILE 138 HG13 -0.00 0.06 0.01 -0.04 1.21 1.24 1whrA3 ILE 138 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.77 1whrA3 ILE 138 HD13 -0.00 0.03 -0.12 -0.04 0.88 0.75 1whrA3 ASP 139 H 0.05 0.31 0.11 -0.55 8.40 8.32 1whrA3 ASP 139 HA 0.09 0.07 0.45 -0.75 4.63 4.50 1whrA3 ASP 139 HB2 0.06 0.04 0.20 -0.04 2.71 2.98 1whrA3 ASP 139 HB3 0.08 -0.13 0.08 -0.04 2.70 2.69 1whrA3 LEU 140 H 0.14 0.42 0.30 -0.55 8.37 8.68 1whrA3 LEU 140 HA 0.09 0.07 0.33 -0.75 4.35 4.09 1whrA3 LEU 140 HB2 0.37 -0.09 0.24 -0.04 1.64 2.12 1whrA3 LEU 140 HB3 0.19 0.06 0.03 -0.04 1.64 1.87 1whrA3 LEU 140 HG 0.12 0.13 0.12 -0.04 1.64 1.97 1whrA3 LEU 140 HD13 0.23 0.02 0.01 -0.04 0.93 1.15 1whrA3 LEU 140 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.91 1whrA3 HIS 141 H 0.28 0.18 0.04 -0.55 8.41 8.37 1whrA3 HIS 141 HA -0.37 0.06 0.32 -0.75 4.63 3.88 1whrA3 HIS 141 HB2 0.28 0.07 0.14 -0.04 3.26 3.71 1whrA3 HIS 141 HB3 0.10 -0.05 0.04 -0.04 3.20 3.24 1whrA3 HIS 141 HD2 -0.05 -0.04 0.03 -0.04 6.97 6.86 1whrA3 HIS 141 HE1 0.11 0.03 -0.07 -0.04 7.75 7.77 1whrA3 GLU 142 H 0.11 0.03 -0.43 -0.55 8.60 7.76 1whrA3 GLU 142 HA -0.09 0.01 0.29 -0.75 4.29 3.75 1whrA3 GLU 142 HB2 0.07 0.22 0.10 -0.04 2.09 2.44 1whrA3 GLU 142 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 1whrA3 GLU 142 HG2 0.06 -0.08 0.01 -0.04 2.34 2.29 1whrA3 GLU 142 HG3 0.05 0.02 0.03 -0.04 2.34 2.41 1whrA3 PHE 143 H 0.16 0.43 -0.07 -0.55 8.34 8.31 1whrA3 PHE 143 HA -0.04 -0.03 0.36 -0.75 4.62 4.16 1whrA3 PHE 143 HB2 -0.02 0.00 0.12 -0.04 3.15 3.22 1whrA3 PHE 143 HB3 -0.03 0.08 0.16 -0.04 3.06 3.24 1whrA3 PHE 143 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.12 1whrA3 PHE 143 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 1whrA3 PHE 143 HZ -0.09 -0.02 -0.06 -0.04 7.32 7.11 1whrA3 LEU 144 H 0.13 0.46 -0.12 -0.55 8.37 8.29 1whrA3 LEU 144 HA -0.08 -0.04 0.32 -0.75 4.35 3.80 1whrA3 LEU 144 HB2 0.03 0.14 0.17 -0.04 1.64 1.94 1whrA3 LEU 144 HB3 0.13 -0.06 -0.01 -0.04 1.64 1.66 1whrA3 LEU 144 HG 0.05 0.07 -0.11 -0.04 1.64 1.62 1whrA3 LEU 144 HD13 -0.45 -0.01 -0.08 -0.04 0.93 0.35 1whrA3 LEU 144 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.97 1whrA3 VAL 145 H -0.16 0.61 -0.05 -0.55 8.24 8.10 1whrA3 VAL 145 HA -0.27 -0.04 0.35 -0.75 4.13 3.42 1whrA3 VAL 145 HB -0.21 0.13 0.12 -0.04 2.12 2.12 1whrA3 VAL 145 HG13 -0.19 -0.02 -0.12 -0.04 0.97 0.61 1whrA3 VAL 145 HG23 -0.30 -0.02 -0.03 -0.04 0.95 0.56 1whrA3 ASN 146 H -0.19 0.66 -0.05 -0.55 8.53 8.40 1whrA3 ASN 146 HA -0.16 -0.05 0.36 -0.75 4.76 4.16 1whrA3 ASN 146 HB2 -0.30 0.24 0.21 -0.04 2.88 2.98 1whrA3 ASN 146 HB3 -0.19 -0.08 0.03 -0.04 2.79 2.50 1whrA3 ASN 146 HD21 -0.04 -0.04 -0.12 -0.04 7.03 6.79 1whrA3 ASN 146 HD22 -0.02 -0.07 -0.12 -0.04 7.74 7.49 1whrA3 THR 147 H -0.38 0.60 -0.33 -0.55 8.28 7.63 1whrA3 THR 147 HA -0.23 -0.08 0.47 -0.75 4.39 3.79 1whrA3 THR 147 HB -0.31 0.17 0.15 -0.04 4.32 4.28 1whrA3 THR 147 HG23 -0.13 -0.04 -0.07 -0.04 1.22 0.93 1whrA3 LEU 148 H -0.29 0.51 0.06 -0.55 8.37 8.09 1whrA3 LEU 148 HA -0.22 -0.04 0.30 -0.75 4.35 3.63 1whrA3 LEU 148 HB2 -0.36 0.13 0.15 -0.04 1.64 1.52 1whrA3 LEU 148 HB3 -0.28 -0.03 -0.00 -0.04 1.64 1.29 1whrA3 LEU 148 HG -0.47 0.12 -0.02 -0.04 1.64 1.24 1whrA3 LEU 148 HD13 -0.29 -0.04 -0.07 -0.04 0.93 0.48 1whrA3 LEU 148 HD23 -0.51 -0.02 -0.02 -0.04 0.89 0.30 1whrA3 LYS 149 H -0.20 0.42 -0.47 -0.55 8.42 7.61 1whrA3 LYS 149 HA -0.10 0.10 0.58 -0.75 4.32 4.14 1whrA3 LYS 149 HB2 -0.11 -0.05 0.14 -0.04 1.87 1.80 1whrA3 LYS 149 HB3 -0.08 -0.02 -0.01 -0.04 1.79 1.64 1whrA3 LYS 149 HG2 -0.11 0.00 -0.07 -0.04 1.46 1.25 1whrA3 LYS 149 HG3 -0.23 0.05 -0.09 -0.04 1.46 1.16 1whrA3 LYS 149 HD2 -0.12 -0.03 -0.16 -0.04 1.69 1.33 1whrA3 LYS 149 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.52 1whrA3 LYS 149 HE2 -0.06 -0.01 -0.07 -0.04 2.99 2.81 1whrA3 LYS 149 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1whrA3 LYS 150 H -0.12 0.43 0.16 -0.55 8.42 8.33 1whrA3 LYS 150 HA -0.06 -0.03 0.40 -0.75 4.32 3.87 1whrA3 LYS 150 HB2 -0.12 0.14 0.20 -0.04 1.87 2.06 1whrA3 LYS 150 HB3 -0.07 -0.08 0.02 -0.04 1.79 1.62 1whrA3 LYS 150 HG2 -0.08 -0.03 0.14 -0.04 1.46 1.46 1whrA3 LYS 150 HG3 -0.08 -0.05 0.06 -0.04 1.46 1.35 1whrA3 LYS 150 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.62 1whrA3 LYS 150 HD3 -0.04 -0.00 0.05 -0.04 1.68 1.65 1whrA3 LYS 150 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.91 1whrA3 LYS 150 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1whrA3 ASN 151 H -0.11 0.41 -0.13 -0.55 8.53 8.15 1whrA3 ASN 151 HA -0.06 0.12 0.92 -0.75 4.76 4.99 1whrA3 ASN 151 HB2 -0.07 0.04 0.19 -0.04 2.88 3.00 1whrA3 ASN 151 HB3 -0.04 -0.18 0.09 -0.04 2.79 2.62 1whrA3 ASN 151 HD21 -0.02 -0.06 0.00 -0.04 7.03 6.90 1whrA3 ASN 151 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 1whrA3 PRO 152 HA -0.07 0.30 0.49 -0.51 4.44 4.64 1whrA3 PRO 152 HB2 -0.03 -0.05 0.01 -0.04 2.28 2.16 1whrA3 PRO 152 HB3 -0.04 0.15 0.15 -0.04 2.02 2.23 1whrA3 PRO 152 HG2 -0.03 -0.13 0.13 -0.04 2.03 1.95 1whrA3 PRO 152 HG3 -0.03 0.07 0.11 -0.04 2.03 2.13 1whrA3 PRO 152 HD2 -0.05 -0.02 0.33 -0.04 3.68 3.90 1whrA3 PRO 152 HD3 -0.05 0.58 -0.20 -0.04 3.65 3.94 1whrA3 ARG 153 H -0.04 0.20 -0.06 -0.55 8.46 8.00 1whrA3 ARG 153 HA -0.03 0.11 0.41 -0.75 4.34 4.08 1whrA3 ARG 153 HB2 -0.03 -0.02 0.12 -0.04 1.90 1.93 1whrA3 ARG 153 HB3 -0.03 0.01 -0.05 -0.04 1.80 1.69 1whrA3 ARG 153 HG2 -0.02 0.01 0.03 -0.04 1.67 1.65 1whrA3 ARG 153 HG3 -0.02 0.03 0.05 -0.04 1.67 1.69 1whrA3 ARG 153 HD2 -0.03 -0.05 0.07 -0.04 3.22 3.17 1whrA3 ARG 153 HD3 -0.03 0.02 0.07 -0.04 3.22 3.24 1whrA3 ASP 154 H -0.04 0.14 -0.24 -0.55 8.40 7.72 1whrA3 ASP 154 HA -0.02 0.02 0.36 -0.75 4.63 4.24 1whrA3 ASP 154 HB2 -0.02 0.20 -0.01 -0.04 2.71 2.84 1whrA3 ASP 154 HB3 0.01 -0.06 0.00 -0.04 2.70 2.62 1whrA3 ARG 155 H -0.07 0.25 -0.75 -0.55 8.46 7.34 1whrA3 ARG 155 HA -0.15 -0.05 0.28 -0.75 4.34 3.66 1whrA3 ARG 155 HB2 -0.09 0.17 0.25 -0.04 1.90 2.19 1whrA3 ARG 155 HB3 -0.06 0.03 0.14 -0.04 1.80 1.87 1whrA3 ARG 155 HG2 -0.09 -0.16 -0.11 -0.04 1.67 1.27 1whrA3 ARG 155 HG3 -0.15 -0.02 0.07 -0.04 1.67 1.53 1whrA3 ARG 155 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1whrA3 ARG 155 HD3 -0.01 -0.07 -0.08 -0.04 3.22 3.02 1whrA3 MET 156 H -0.06 0.38 -0.21 -0.55 8.47 8.04 1whrA3 MET 156 HA -0.08 0.01 0.30 -0.75 4.52 4.00 1whrA3 MET 156 HB2 -0.07 0.15 0.11 -0.04 2.15 2.30 1whrA3 MET 156 HB3 -0.13 -0.02 -0.06 -0.04 2.03 1.78 1whrA3 MET 156 HG2 -0.08 -0.03 -0.01 -0.04 2.63 2.48 1whrA3 MET 156 HG3 -0.02 0.02 0.04 -0.04 2.56 2.56 1whrA3 MET 156 HE3 -0.02 0.02 0.08 -0.04 2.10 2.14 1whrA3 MET 157 H -0.08 0.22 -0.26 -0.55 8.47 7.80 1whrA3 MET 157 HA -0.13 0.01 0.40 -0.75 4.52 4.04 1whrA3 MET 157 HB2 -0.09 -0.02 0.11 -0.04 2.15 2.12 1whrA3 MET 157 HB3 -0.09 0.12 0.17 -0.04 2.03 2.19 1whrA3 MET 157 HG2 -0.19 -0.02 0.01 -0.04 2.63 2.39 1whrA3 MET 157 HG3 -0.21 -0.03 -0.00 -0.04 2.56 2.27 1whrA3 MET 157 HE3 -0.49 -0.01 -0.04 -0.04 2.10 1.52 1whrA3 LEU 158 H -0.11 0.57 -0.03 -0.55 8.37 8.26 1whrA3 LEU 158 HA -0.08 -0.05 0.33 -0.75 4.35 3.80 1whrA3 LEU 158 HB2 -0.21 0.14 0.13 -0.04 1.64 1.67 1whrA3 LEU 158 HB3 -0.31 -0.05 -0.04 -0.04 1.64 1.20 1whrA3 LEU 158 HG -0.10 -0.01 -0.04 -0.04 1.64 1.44 1whrA3 LEU 158 HD13 -0.21 0.00 -0.12 -0.04 0.93 0.56 1whrA3 LEU 158 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 1whrA3 LEU 159 H -0.09 0.79 -0.04 -0.55 8.37 8.48 1whrA3 LEU 159 HA 0.28 -0.09 0.32 -0.75 4.35 4.11 1whrA3 LEU 159 HB2 -0.00 0.13 0.03 -0.04 1.64 1.76 1whrA3 LEU 159 HB3 0.11 -0.07 -0.03 -0.04 1.64 1.62 1whrA3 LEU 159 HG -0.08 0.20 -0.03 -0.04 1.64 1.69 1whrA3 LEU 159 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 1whrA3 LEU 159 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.82 1whrA3 LYS 160 H -0.07 0.62 -0.26 -0.55 8.42 8.16 1whrA3 LYS 160 HA -0.07 -0.03 0.39 -0.75 4.32 3.86 1whrA3 LYS 160 HB2 -0.13 0.24 0.31 -0.04 1.87 2.25 1whrA3 LYS 160 HB3 -0.13 -0.08 0.03 -0.04 1.79 1.57 1whrA3 LYS 160 HG2 -0.29 -0.07 0.04 -0.04 1.46 1.10 1whrA3 LYS 160 HG3 -0.27 0.19 0.04 -0.04 1.46 1.38 1whrA3 LYS 160 HD2 -0.20 -0.03 -0.07 -0.04 1.69 1.35 1whrA3 LYS 160 HD3 -0.19 -0.02 -0.02 -0.04 1.68 1.41 1whrA3 LYS 160 HE2 -0.40 -0.01 -0.04 -0.04 2.99 2.50 1whrA3 LYS 160 HE3 -0.50 -0.01 -0.06 -0.04 2.99 2.37 1whrA3 LEU 161 H -0.08 0.63 0.06 -0.55 8.37 8.42 1whrA3 LEU 161 HA -0.07 -0.03 0.36 -0.75 4.35 3.86 1whrA3 LEU 161 HB2 -0.08 0.18 0.17 -0.04 1.64 1.88 1whrA3 LEU 161 HB3 -0.13 -0.05 -0.03 -0.04 1.64 1.39 1whrA3 LEU 161 HG -0.21 0.06 0.06 -0.04 1.64 1.50 1whrA3 LEU 161 HD13 -0.28 -0.02 -0.05 -0.04 0.93 0.54 1whrA3 LEU 161 HD23 -0.49 -0.01 0.01 -0.04 0.89 0.36 1whrA3 GLU 162 H 0.06 0.55 -0.24 -0.55 8.60 8.42 1whrA3 GLU 162 HA -0.14 -0.02 0.36 -0.75 4.29 3.74 1whrA3 GLU 162 HB2 0.27 -0.04 0.09 -0.04 2.09 2.36 1whrA3 GLU 162 HB3 0.21 0.24 0.17 -0.04 1.99 2.57 1whrA3 GLU 162 HG2 -0.02 0.00 0.05 -0.04 2.34 2.33 1whrA3 GLU 162 HG3 -0.09 -0.14 0.03 -0.04 2.34 2.10 1whrA3 GLN 163 H 0.04 0.59 -0.13 -0.55 8.47 8.42 1whrA3 GLN 163 HA 0.04 -0.02 0.48 -0.75 4.36 4.10 1whrA3 GLN 163 HB2 0.02 0.20 0.26 -0.04 2.15 2.59 1whrA3 GLN 163 HB3 0.04 -0.06 0.01 -0.04 2.02 1.97 1whrA3 GLN 163 HG2 0.08 -0.07 0.03 -0.04 2.40 2.40 1whrA3 GLN 163 HG3 0.09 0.15 0.04 -0.04 2.39 2.62 1whrA3 GLN 163 HE21 0.07 0.04 -0.18 -0.04 6.97 6.86 1whrA3 GLN 163 HE22 0.27 -0.03 -0.05 -0.04 7.69 7.85 1whrA3 GLU 164 H -0.00 0.63 0.03 -0.55 8.60 8.71 1whrA3 GLU 164 HA 0.02 -0.00 0.37 -0.75 4.29 3.92 1whrA3 GLU 164 HB2 0.04 0.08 0.14 -0.04 2.09 2.31 1whrA3 GLU 164 HB3 0.08 -0.02 -0.05 -0.04 1.99 1.96 1whrA3 GLU 164 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1whrA3 GLU 164 HG3 -0.05 0.00 0.00 -0.04 2.34 2.26 1whrA3 ILE 165 H 0.00 0.66 -0.20 -0.55 8.25 8.16 1whrA3 ILE 165 HA 0.10 0.00 0.34 -0.75 4.18 3.87 1whrA3 ILE 165 HB -0.23 0.13 0.13 -0.04 1.89 1.88 1whrA3 ILE 165 HG12 0.07 -0.04 -0.04 -0.04 1.49 1.44 1whrA3 ILE 165 HG13 0.05 0.12 0.00 -0.04 1.21 1.34 1whrA3 ILE 165 HG23 -0.17 -0.00 -0.18 -0.04 0.93 0.54 1whrA3 ILE 165 HD13 -0.12 -0.03 -0.12 -0.04 0.88 0.56 1whrA3 LEU 166 H -0.05 0.51 -0.09 -0.55 8.37 8.19 1whrA3 LEU 166 HA 0.02 0.02 0.35 -0.75 4.35 3.99 1whrA3 LEU 166 HB2 0.03 0.17 0.23 -0.04 1.64 2.02 1whrA3 LEU 166 HB3 0.04 -0.05 0.00 -0.04 1.64 1.59 1whrA3 LEU 166 HG 0.01 0.11 0.12 -0.04 1.64 1.83 1whrA3 LEU 166 HD13 0.08 -0.04 -0.00 -0.04 0.93 0.93 1whrA3 LEU 166 HD23 0.17 -0.01 0.02 -0.04 0.89 1.03 1whrA3 GLU 167 H 0.04 0.50 -0.21 -0.55 8.60 8.38 1whrA3 GLU 167 HA 0.03 -0.02 0.39 -0.75 4.29 3.93 1whrA3 GLU 167 HB2 0.05 0.16 0.14 -0.04 2.09 2.40 1whrA3 GLU 167 HB3 0.05 -0.06 -0.00 -0.04 1.99 1.94 1whrA3 GLU 167 HG2 0.03 -0.05 0.03 -0.04 2.34 2.30 1whrA3 GLU 167 HG3 0.03 0.05 0.05 -0.04 2.34 2.42 1whrA3 PHE 168 H 0.16 0.48 -0.20 -0.55 8.34 8.23 1whrA3 PHE 168 HA -0.02 -0.06 0.38 -0.75 4.62 4.17 1whrA3 PHE 168 HB2 -0.04 -0.10 0.04 -0.04 3.15 3.01 1whrA3 PHE 168 HB3 -0.04 0.13 0.17 -0.04 3.06 3.28 1whrA3 PHE 168 HD2 -0.04 -0.05 -0.14 -0.04 7.28 7.00 1whrA3 PHE 168 HE2 -0.06 -0.04 -0.51 -0.04 7.38 6.73 1whrA3 PHE 168 HZ -0.11 0.10 -0.76 -0.04 7.32 6.51 1whrA3 ILE 169 H 0.04 0.58 -0.12 -0.55 8.25 8.20 1whrA3 ILE 169 HA -0.39 0.02 0.33 -0.75 4.18 3.38 1whrA3 ILE 169 HB -0.02 0.09 0.12 -0.04 1.89 2.04 1whrA3 ILE 169 HG12 0.03 -0.05 -0.02 -0.04 1.49 1.41 1whrA3 ILE 169 HG13 0.10 0.15 -0.02 -0.04 1.21 1.40 1whrA3 ILE 169 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1whrA3 ILE 169 HD13 0.07 -0.04 -0.13 -0.04 0.88 0.74 1whrA3 ASN 170 H -0.06 0.41 -0.17 -0.55 8.53 8.17 1whrA3 ASN 170 HA -0.06 -0.02 0.36 -0.75 4.76 4.29 1whrA3 ASN 170 HB2 -0.02 0.03 0.12 -0.04 2.88 2.97 1whrA3 ASN 170 HB3 -0.02 0.03 0.06 -0.04 2.79 2.82 1whrA3 ASN 170 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 1whrA3 ASN 170 HD22 -0.01 -0.06 -0.00 -0.04 7.74 7.63 1whrA3 ASP 171 H -0.09 0.43 -0.24 -0.55 8.40 7.95 1whrA3 ASP 171 HA -0.05 -0.17 0.44 -0.75 4.63 4.10 1whrA3 ASP 171 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 1whrA3 ASP 171 HB3 -0.09 0.23 0.16 -0.04 2.70 2.96 1whrA3 ASN 172 H -0.05 -0.04 0.24 -0.55 8.53 8.14 1whrA3 ASN 172 HA -0.10 0.30 0.66 -0.75 4.76 4.88 1whrA3 ASN 172 HB2 -0.04 -0.01 0.04 -0.04 2.88 2.83 1whrA3 ASN 172 HB3 -0.05 0.09 0.12 -0.04 2.79 2.91 1whrA3 ASN 172 HD21 -0.03 0.11 0.16 -0.04 7.03 7.23 1whrA3 ASN 172 HD22 -0.01 -0.02 0.09 -0.04 7.74 7.75 1whrA3 ASN 173 H -0.02 -0.00 0.10 -0.55 8.53 8.07 1whrA3 ASN 173 HA 0.00 0.02 0.33 -0.75 4.76 4.36 1whrA3 ASN 173 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 1whrA3 ASN 173 HB3 0.02 -0.01 0.04 -0.04 2.79 2.80 1whrA3 ASN 173 HD21 0.04 0.02 -0.16 -0.04 7.03 6.88 1whrA3 ASN 173 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.66 1whrA3 ASN 174 H -0.00 0.02 -0.51 -0.55 8.53 7.48 1whrA3 ASN 174 HA 0.10 -0.01 0.75 -0.75 4.76 4.85 1whrA3 ASN 174 HB2 0.13 0.10 0.02 -0.04 2.88 3.10 1whrA3 ASN 174 HB3 0.33 0.09 -0.02 -0.04 2.79 3.15 1whrA3 ASN 174 HD21 0.17 0.05 -0.02 -0.04 7.03 7.19 1whrA3 ASN 174 HD22 0.09 -0.05 -0.02 -0.04 7.74 7.71 1whrA3 GLN 175 H 0.15 -0.01 0.24 -0.55 8.47 8.30 1whrA3 GLN 175 HA -0.11 0.32 0.90 -0.75 4.36 4.72 1whrA3 GLN 175 HB2 0.04 0.09 0.04 -0.04 2.15 2.27 1whrA3 GLN 175 HB3 0.18 -0.09 0.09 -0.04 2.02 2.15 1whrA3 GLN 175 HG2 -0.22 -0.09 0.08 -0.04 2.40 2.13 1whrA3 GLN 175 HG3 -0.09 0.10 0.12 -0.04 2.39 2.48 1whrA3 GLN 175 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.90 1whrA3 GLN 175 HE22 0.11 -0.04 0.02 -0.04 7.69 7.73 1whrA3 PHE 176 H 0.32 -0.04 0.19 -0.55 8.34 8.26 1whrA3 PHE 176 HA 0.18 0.29 1.06 -0.75 4.62 5.40 1whrA3 PHE 176 HB2 0.05 -0.07 0.06 -0.04 3.15 3.14 1whrA3 PHE 176 HB3 0.01 -0.00 -0.02 -0.04 3.06 3.00 1whrA3 PHE 176 HD2 0.04 -0.00 -0.13 -0.04 7.28 7.15 1whrA3 PHE 176 HE2 0.03 0.01 -0.08 -0.04 7.38 7.30 1whrA3 PHE 176 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.26 1whrA3 LYS 177 H 0.07 0.61 0.30 -0.55 8.42 8.84 1whrA3 LYS 177 HA -0.27 0.11 0.79 -0.75 4.32 4.19 1whrA3 LYS 177 HB2 -1.45 0.12 -0.21 -0.04 1.87 0.28 1whrA3 LYS 177 HB3 -0.72 0.00 -0.00 -0.04 1.79 1.03 1whrA3 LYS 177 HG2 -1.14 -0.03 -0.14 -0.04 1.46 0.11 1whrA3 LYS 177 HG3 -0.88 -0.04 -0.35 -0.04 1.46 0.15 1whrA3 LYS 177 HD2 -0.47 -0.03 -0.02 -0.04 1.69 1.12 1whrA3 LYS 177 HD3 -0.69 0.08 -0.06 -0.04 1.68 0.97 1whrA3 LYS 177 HE2 -1.17 -0.04 -0.13 -0.04 2.99 1.61 1whrA3 LYS 177 HE3 -0.29 0.01 -0.07 -0.04 2.99 2.60 1whrA3 LYS 178 H -0.24 0.22 0.06 -0.55 8.42 7.90 1whrA3 LYS 178 HA -0.09 0.21 1.02 -0.75 4.32 4.71 1whrA3 LYS 178 HB2 -0.04 -0.01 -0.11 -0.04 1.87 1.68 1whrA3 LYS 178 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.77 1whrA3 LYS 178 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.25 1whrA3 LYS 178 HG3 -0.01 0.12 -0.43 -0.04 1.46 1.11 1whrA3 LYS 178 HD2 0.01 0.08 -0.24 -0.04 1.69 1.50 1whrA3 LYS 178 HD3 -0.00 -0.03 -0.13 -0.04 1.68 1.47 1whrA3 LYS 178 HE2 0.00 -0.02 -0.11 -0.04 2.99 2.82 1whrA3 LYS 178 HE3 0.02 0.09 -0.17 -0.04 2.99 2.89 1whrA3 PHE 179 H -0.03 0.42 0.17 -0.55 8.34 8.35 1whrA3 PHE 179 HA -0.04 0.11 0.56 -0.75 4.62 4.49 1whrA3 PHE 179 HB2 -0.06 0.00 0.15 -0.04 3.15 3.20 1whrA3 PHE 179 HB3 -0.05 0.10 0.00 -0.04 3.06 3.07 1whrA3 PHE 179 HD2 -0.07 0.04 -0.00 -0.04 7.28 7.21 1whrA3 PHE 179 HE2 -0.10 -0.00 -0.06 -0.04 7.38 7.18 1whrA3 PHE 179 HZ -0.12 0.02 -0.08 -0.04 7.32 7.11 1whrA3 PRO 180 HA 0.06 0.02 0.44 -0.51 4.44 4.44 1whrA3 PRO 180 HB2 0.06 0.09 0.03 -0.04 2.28 2.42 1whrA3 PRO 180 HB3 0.06 0.01 0.13 -0.04 2.02 2.17 1whrA3 PRO 180 HG2 0.08 0.04 0.07 -0.04 2.03 2.19 1whrA3 PRO 180 HG3 0.10 0.03 0.09 -0.04 2.03 2.20 1whrA3 PRO 180 HD2 0.34 0.04 0.22 -0.04 3.68 4.24 1whrA3 PRO 180 HD3 0.16 0.19 0.24 -0.04 3.65 4.19 1whrA3 GLN 181 H 0.04 0.05 0.17 -0.55 8.47 8.17 1whrA3 GLN 181 HA 0.03 0.09 0.43 -0.75 4.36 4.16 1whrA3 GLN 181 HB2 0.03 -0.06 0.13 -0.04 2.15 2.21 1whrA3 GLN 181 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 1whrA3 GLN 181 HG2 0.02 0.33 0.23 -0.04 2.40 2.94 1whrA3 GLN 181 HG3 0.02 -0.07 0.12 -0.04 2.39 2.42 1whrA3 GLN 181 HE21 0.01 -0.01 0.06 -0.04 6.97 6.99 1whrA3 GLN 181 HE22 0.01 -0.03 0.04 -0.04 7.69 7.67 1whrA3 MET 182 H 0.02 0.22 0.24 -0.55 8.47 8.41 1whrA3 MET 182 HA 0.09 0.13 0.70 -0.75 4.52 4.68 1whrA3 MET 182 HB2 0.03 -0.02 -0.03 -0.04 2.15 2.10 1whrA3 MET 182 HB3 0.27 -0.17 0.12 -0.04 2.03 2.21 1whrA3 MET 182 HG2 0.08 0.21 -0.04 -0.04 2.63 2.83 1whrA3 MET 182 HG3 0.01 0.24 -0.27 -0.04 2.56 2.50 1whrA3 MET 182 HE3 -0.32 0.00 -0.05 -0.04 2.10 1.69 1whrA3 THR 183 H -0.11 0.10 0.14 -0.55 8.28 7.86 1whrA3 THR 183 HA -0.05 0.22 0.58 -0.75 4.39 4.38 1whrA3 THR 183 HB -0.12 -0.07 0.15 -0.04 4.32 4.24 1whrA3 THR 183 HG23 -0.13 0.05 0.01 -0.04 1.22 1.11 1whrA3 SER 184 H -0.03 0.19 0.15 -0.55 8.46 8.22 1whrA3 SER 184 HA 0.01 0.14 0.35 -0.75 4.49 4.24 1whrA3 SER 184 HB2 0.01 0.07 0.17 -0.04 3.95 4.16 1whrA3 SER 184 HB3 0.04 -0.12 0.17 -0.04 3.93 3.98 1whrA3 TYR 185 H 0.11 0.12 -0.03 -0.55 8.29 7.95 1whrA3 TYR 185 HA 0.01 0.08 0.31 -0.75 4.56 4.21 1whrA3 TYR 185 HB2 -0.04 0.02 0.11 -0.04 3.06 3.10 1whrA3 TYR 185 HB3 -0.04 -0.02 -0.00 -0.04 2.98 2.88 1whrA3 TYR 185 HD2 0.05 -0.01 -0.04 -0.04 7.15 7.11 1whrA3 TYR 185 HE2 0.03 0.02 -0.02 -0.04 6.85 6.85 1whrA3 HIS 186 H 0.05 0.01 -0.47 -0.55 8.41 7.45 1whrA3 HIS 186 HA -0.07 -0.01 0.34 -0.75 4.63 4.14 1whrA3 HIS 186 HB2 -0.04 0.18 0.10 -0.04 3.26 3.46 1whrA3 HIS 186 HB3 -0.10 0.06 -0.03 -0.04 3.20 3.08 1whrA3 HIS 186 HD2 0.09 -0.04 -0.07 -0.04 6.97 6.91 1whrA3 HIS 186 HE1 -0.02 0.07 0.03 -0.04 7.75 7.78 1whrA3 ARG 187 H 0.01 0.58 -0.06 -0.55 8.46 8.44 1whrA3 ARG 187 HA -0.27 -0.04 0.28 -0.75 4.34 3.55 1whrA3 ARG 187 HB2 -0.03 0.11 0.10 -0.04 1.90 2.05 1whrA3 ARG 187 HB3 -0.09 -0.04 -0.03 -0.04 1.80 1.61 1whrA3 ARG 187 HG2 -0.02 0.25 -0.10 -0.04 1.67 1.76 1whrA3 ARG 187 HG3 -0.00 -0.05 -0.08 -0.04 1.67 1.50 1whrA3 ARG 187 HD2 -0.01 0.05 -0.08 -0.04 3.22 3.13 1whrA3 ARG 187 HD3 -0.07 -0.02 -0.06 -0.04 3.22 3.03 1whrA3 MET 188 H -0.07 0.39 -0.43 -0.55 8.47 7.81 1whrA3 MET 188 HA 0.04 0.02 0.41 -0.75 4.52 4.23 1whrA3 MET 188 HB2 -0.05 -0.04 0.03 -0.04 2.15 2.05 1whrA3 MET 188 HB3 -0.18 0.16 0.17 -0.04 2.03 2.14 1whrA3 MET 188 HG2 -0.14 -0.01 -0.36 -0.04 2.63 2.08 1whrA3 MET 188 HG3 -0.12 -0.02 -0.05 -0.04 2.56 2.34 1whrA3 MET 188 HE3 -0.47 -0.01 -0.00 -0.04 2.10 1.58 1whrA3 LEU 189 H -0.17 0.54 0.12 -0.55 8.37 8.31 1whrA3 LEU 189 HA -0.03 -0.02 0.34 -0.75 4.35 3.88 1whrA3 LEU 189 HB2 -0.11 0.03 0.19 -0.04 1.64 1.70 1whrA3 LEU 189 HB3 -0.08 -0.04 0.01 -0.04 1.64 1.49 1whrA3 LEU 189 HG -0.34 0.28 0.01 -0.04 1.64 1.55 1whrA3 LEU 189 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.87 1whrA3 LEU 189 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 1whrA3 LEU 190 H -0.16 0.58 -0.13 -0.55 8.37 8.11 1whrA3 LEU 190 HA -0.12 -0.03 0.35 -0.75 4.35 3.80 1whrA3 LEU 190 HB2 -0.29 -0.02 0.01 -0.04 1.64 1.30 1whrA3 LEU 190 HB3 -0.33 0.11 0.03 -0.04 1.64 1.41 1whrA3 LEU 190 HG -0.12 -0.02 -0.26 -0.04 1.64 1.19 1whrA3 LEU 190 HD13 -0.37 -0.01 -0.03 -0.04 0.93 0.48 1whrA3 LEU 190 HD23 -0.24 0.00 -0.08 -0.04 0.89 0.53 1whrA3 HIS 191 H -0.26 0.53 -0.12 -0.55 8.41 8.02 1whrA3 HIS 191 HA -0.04 -0.07 0.31 -0.75 4.63 4.07 1whrA3 HIS 191 HB2 -0.05 0.19 0.23 -0.04 3.26 3.59 1whrA3 HIS 191 HB3 0.01 -0.08 0.01 -0.04 3.20 3.09 1whrA3 HIS 191 HD2 -0.53 -0.08 -0.02 -0.04 6.97 6.30 1whrA3 HIS 191 HE1 -0.06 -0.04 -0.08 -0.04 7.75 7.52 1whrA3 ARG 192 H 0.06 0.56 -0.50 -0.55 8.46 8.03 1whrA3 ARG 192 HA 0.10 -0.01 0.43 -0.75 4.34 4.10 1whrA3 ARG 192 HB2 0.01 0.04 0.06 -0.04 1.90 1.98 1whrA3 ARG 192 HB3 0.11 0.06 0.14 -0.04 1.80 2.07 1whrA3 ARG 192 HG2 0.20 -0.05 -0.05 -0.04 1.67 1.73 1whrA3 ARG 192 HG3 0.11 -0.05 -0.08 -0.04 1.67 1.61 1whrA3 ARG 192 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 1whrA3 ARG 192 HD3 -0.22 0.02 -0.05 -0.04 3.22 2.93 1whrA3 VAL 193 H 0.11 0.50 0.10 -0.55 8.24 8.41 1whrA3 VAL 193 HA 0.34 -0.02 0.37 -0.75 4.13 4.06 1whrA3 VAL 193 HB 0.06 0.03 0.18 -0.04 2.12 2.36 1whrA3 VAL 193 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 1whrA3 VAL 193 HG23 0.16 0.04 0.03 -0.04 0.95 1.13 1whrA3 ALA 194 H 0.13 0.51 -0.05 -0.55 8.40 8.44 1whrA3 ALA 194 HA 0.16 0.04 0.30 -0.75 4.34 4.09 1whrA3 ALA 194 HB3 0.18 0.00 -0.04 -0.04 1.41 1.50 1whrA3 ALA 195 H 0.20 0.48 -0.21 -0.55 8.40 8.33 1whrA3 ALA 195 HA 0.14 0.08 0.43 -0.75 4.34 4.23 1whrA3 ALA 195 HB3 0.14 -0.00 0.17 -0.04 1.41 1.67 1whrA3 TYR 196 H 0.33 0.48 -0.43 -0.55 8.29 8.12 1whrA3 TYR 196 HA 0.06 -0.04 0.60 -0.75 4.56 4.43 1whrA3 TYR 196 HB2 0.16 0.02 0.11 -0.04 3.06 3.31 1whrA3 TYR 196 HB3 0.24 0.14 0.18 -0.04 2.98 3.50 1whrA3 TYR 196 HD2 -0.01 0.02 0.04 -0.04 7.15 7.16 1whrA3 TYR 196 HE2 -0.12 -0.06 0.10 -0.04 6.85 6.74 1whrA3 PHE 197 H 0.38 0.48 -0.13 -0.55 8.34 8.52 1whrA3 PHE 197 HA -0.11 0.14 0.74 -0.75 4.62 4.63 1whrA3 PHE 197 HB2 0.07 0.03 0.12 -0.04 3.15 3.33 1whrA3 PHE 197 HB3 0.02 -0.02 0.16 -0.04 3.06 3.18 1whrA3 PHE 197 HD2 0.07 0.12 -0.03 -0.04 7.28 7.41 1whrA3 PHE 197 HE2 -0.03 -0.06 0.00 -0.04 7.38 7.25 1whrA3 PHE 197 HZ -0.10 -0.10 0.02 -0.04 7.32 7.10 1whrA3 GLY 198 H 0.03 0.21 -0.72 -0.55 8.43 7.41 1whrA3 GLY 198 HA2 0.02 0.03 0.29 -0.51 4.01 3.83 1whrA3 GLY 198 HA3 -0.01 0.03 0.33 -0.51 4.01 3.86 1whrA3 MET 199 H 0.13 0.37 -0.24 -0.55 8.47 8.18 1whrA3 MET 199 HA 0.07 0.16 0.75 -0.75 4.52 4.74 1whrA3 MET 199 HB2 0.15 -0.13 -0.11 -0.04 2.15 2.02 1whrA3 MET 199 HB3 0.12 -0.01 0.01 -0.04 2.03 2.11 1whrA3 MET 199 HG2 0.19 0.17 -0.31 -0.04 2.63 2.64 1whrA3 MET 199 HG3 0.14 -0.12 -0.03 -0.04 2.56 2.50 1whrA3 MET 199 HE3 0.15 -0.01 -0.07 -0.04 2.10 2.13 1whrA3 ASP 200 H 0.06 0.22 0.06 -0.55 8.40 8.19 1whrA3 ASP 200 HA 0.00 0.16 0.94 -0.75 4.63 4.98 1whrA3 ASP 200 HB2 0.00 0.03 -0.06 -0.04 2.71 2.64 1whrA3 ASP 200 HB3 0.01 -0.03 0.12 -0.04 2.70 2.76 1whrA3 HIS 201 H -0.01 0.15 0.05 -0.55 8.41 8.05 1whrA3 HIS 201 HA 0.10 0.22 0.82 -0.75 4.63 5.01 1whrA3 HIS 201 HB2 0.14 -0.02 -0.08 -0.04 3.26 3.26 1whrA3 HIS 201 HB3 0.13 -0.04 -0.07 -0.04 3.20 3.18 1whrA3 HIS 201 HD2 0.10 0.04 -0.02 -0.04 6.97 7.04 1whrA3 HIS 201 HE1 -0.07 -0.02 -0.13 -0.04 7.75 7.49 1whrA3 ASN 202 H 0.30 0.46 0.29 -0.55 8.53 9.03 1whrA3 ASN 202 HA 0.10 0.06 0.62 -0.75 4.76 4.78 1whrA3 ASN 202 HB2 0.07 0.01 0.09 -0.04 2.88 3.01 1whrA3 ASN 202 HB3 0.06 0.10 -0.16 -0.04 2.79 2.75 1whrA3 ASN 202 HD21 0.07 0.20 -0.40 -0.04 7.03 6.86 1whrA3 ASN 202 HD22 0.08 -0.08 -0.12 -0.04 7.74 7.58 1whrA3 VAL 203 H 0.10 0.14 0.17 -0.55 8.24 8.10 1whrA3 VAL 203 HA 0.11 0.19 0.83 -0.75 4.13 4.50 1whrA3 VAL 203 HB 0.06 -0.03 0.17 -0.04 2.12 2.28 1whrA3 VAL 203 HG13 0.12 0.01 -0.01 -0.04 0.97 1.05 1whrA3 VAL 203 HG23 0.05 0.01 -0.03 -0.04 0.95 0.94 1whrA3 ASP 204 H 0.05 0.14 0.28 -0.55 8.40 8.32 1whrA3 ASP 204 HA 0.02 0.25 0.61 -0.75 4.63 4.76 1whrA3 ASP 204 HB2 0.02 0.15 0.10 -0.04 2.71 2.94 1whrA3 ASP 204 HB3 0.02 -0.30 0.12 -0.04 2.70 2.50 1whrA3 GLN 205 H -0.00 0.19 0.16 -0.55 8.47 8.27 1whrA3 GLN 205 HA 0.01 0.13 0.34 -0.75 4.36 4.08 1whrA3 GLN 205 HB2 0.00 0.07 -0.00 -0.04 2.15 2.17 1whrA3 GLN 205 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 1whrA3 GLN 205 HG2 -0.01 0.03 0.12 -0.04 2.40 2.50 1whrA3 GLN 205 HG3 0.00 -0.25 0.08 -0.04 2.39 2.18 1whrA3 GLN 205 HE21 -0.00 -0.08 -0.01 -0.04 6.97 6.84 1whrA3 GLN 205 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.68 1whrA3 THR 206 H 0.01 -0.10 -0.40 -0.55 8.28 7.24 1whrA3 THR 206 HA 0.01 0.26 0.80 -0.75 4.39 4.72 1whrA3 THR 206 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 1whrA3 THR 206 HG23 0.01 -0.07 -0.04 -0.04 1.22 1.08 1whrA3 GLY 207 H 0.02 -0.05 -0.25 -0.55 8.43 7.61 1whrA3 GLY 207 HA2 0.04 -0.17 0.45 -0.51 4.01 3.82 1whrA3 GLY 207 HA3 0.04 0.17 0.45 -0.51 4.01 4.15 1whrA3 LYS 208 H 0.02 -0.05 -0.16 -0.55 8.42 7.67 1whrA3 LYS 208 HA 0.02 0.19 0.51 -0.75 4.32 4.29 1whrA3 LYS 208 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1whrA3 LYS 208 HB3 0.01 0.03 -0.01 -0.04 1.79 1.79 1whrA3 LYS 208 HG2 0.01 -0.15 -0.01 -0.04 1.46 1.28 1whrA3 LYS 208 HG3 0.02 0.06 -0.25 -0.04 1.46 1.25 1whrA3 LYS 208 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1whrA3 LYS 208 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1whrA3 LYS 208 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1whrA3 LYS 208 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1whrA3 ALA 209 H 0.04 -0.02 -0.26 -0.55 8.40 7.61 1whrA3 ALA 209 HA 0.04 0.14 0.44 -0.75 4.34 4.20 1whrA3 ALA 209 HB3 0.04 0.03 -0.15 -0.04 1.41 1.29 1whrA3 VAL 210 H 0.07 0.27 0.08 -0.55 8.24 8.11 1whrA3 VAL 210 HA 0.10 0.21 0.96 -0.75 4.13 4.64 1whrA3 VAL 210 HB 0.05 -0.02 0.08 -0.04 2.12 2.18 1whrA3 VAL 210 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 1whrA3 VAL 210 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 1whrA3 ILE 211 H 0.13 0.68 0.33 -0.55 8.25 8.84 1whrA3 ILE 211 HA 0.04 0.31 1.21 -0.75 4.18 4.98 1whrA3 ILE 211 HB 0.10 0.03 0.11 -0.04 1.89 2.08 1whrA3 ILE 211 HG12 0.01 0.03 -0.08 -0.04 1.49 1.40 1whrA3 ILE 211 HG13 0.04 -0.12 -0.37 -0.04 1.21 0.72 1whrA3 ILE 211 HG23 0.17 0.03 -0.11 -0.04 0.93 0.98 1whrA3 ILE 211 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1whrA3 ILE 212 H -0.01 0.42 0.30 -0.55 8.25 8.41 1whrA3 ILE 212 HA 0.15 0.18 0.96 -0.75 4.18 4.71 1whrA3 ILE 212 HB 0.10 0.06 -0.01 -0.04 1.89 2.00 1whrA3 ILE 212 HG12 -0.22 -0.05 -0.01 -0.04 1.49 1.16 1whrA3 ILE 212 HG13 -0.21 0.07 -0.31 -0.04 1.21 0.71 1whrA3 ILE 212 HG23 0.19 -0.04 -0.21 -0.04 0.93 0.83 1whrA3 ILE 212 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.71 1whrA3 ASN 213 H 0.05 0.22 0.18 -0.55 8.53 8.43 1whrA3 ASN 213 HA -0.15 0.27 1.02 -0.75 4.76 5.15 1whrA3 ASN 213 HB2 -0.54 0.05 0.16 -0.04 2.88 2.51 1whrA3 ASN 213 HB3 -1.28 -0.04 0.01 -0.04 2.79 1.43 1whrA3 ASN 213 HD21 -0.07 0.00 -0.34 -0.04 7.03 6.58 1whrA3 ASN 213 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 1whrA3 LYS 214 H -0.21 0.36 0.28 -0.55 8.42 8.29 1whrA3 LYS 214 HA -0.01 0.11 1.01 -0.75 4.32 4.68 1whrA3 LYS 214 HB2 -0.27 0.02 -0.08 -0.04 1.87 1.51 1whrA3 LYS 214 HB3 -0.22 0.03 0.13 -0.04 1.79 1.69 1whrA3 LYS 214 HG2 -0.07 -0.09 0.13 -0.04 1.46 1.39 1whrA3 LYS 214 HG3 -0.26 0.10 0.06 -0.04 1.46 1.32 1whrA3 LYS 214 HD2 -0.10 -0.12 -0.43 -0.04 1.69 1.00 1whrA3 LYS 214 HD3 -0.08 0.07 -0.03 -0.04 1.68 1.59 1whrA3 LYS 214 HE2 -0.11 -0.11 -0.06 -0.04 2.99 2.67 1whrA3 LYS 214 HE3 -0.20 0.41 0.07 -0.04 2.99 3.24 1whrA3 THR 215 H -0.03 0.25 0.23 -0.55 8.28 8.18 1whrA3 THR 215 HA -0.05 0.22 0.86 -0.75 4.39 4.66 1whrA3 THR 215 HB -0.02 -0.13 0.18 -0.04 4.32 4.30 1whrA3 THR 215 HG23 -0.04 0.08 -0.21 -0.04 1.22 1.01 1whrA3 SER 216 H -0.03 0.15 0.18 -0.55 8.46 8.23 1whrA3 SER 216 HA -0.03 0.18 0.44 -0.75 4.49 4.32 1whrA3 SER 216 HB2 -0.02 -0.01 0.16 -0.04 3.95 4.04 1whrA3 SER 216 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 1whrA3 ASN 217 H -0.02 -0.02 -0.22 -0.55 8.53 7.72 1whrA3 ASN 217 HA -0.02 0.06 0.36 -0.75 4.76 4.40 1whrA3 ASN 217 HB2 -0.01 -0.10 0.08 -0.04 2.88 2.81 1whrA3 ASN 217 HB3 -0.01 0.13 -0.03 -0.04 2.79 2.84 1whrA3 ASN 217 HD21 -0.02 0.12 0.02 -0.04 7.03 7.11 1whrA3 ASN 217 HD22 -0.03 -0.06 0.05 -0.04 7.74 7.67 1whrA3 THR 218 H -0.01 0.17 -0.65 -0.55 8.28 7.24 1whrA3 THR 218 HA 0.02 0.15 0.46 -0.75 4.39 4.27 1whrA3 THR 218 HB -0.00 0.11 0.22 -0.04 4.32 4.61 1whrA3 THR 218 HG23 0.08 0.01 -0.08 -0.04 1.22 1.19 1whrA3 ARG 219 H -0.02 0.27 0.26 -0.55 8.46 8.43 1whrA3 ARG 219 HA -0.02 0.13 0.85 -0.75 4.34 4.56 1whrA3 ARG 219 HB2 -0.04 0.09 -0.17 -0.04 1.90 1.74 1whrA3 ARG 219 HB3 -0.07 -0.02 -0.06 -0.04 1.80 1.60 1whrA3 ARG 219 HG2 -0.05 -0.04 -0.00 -0.04 1.67 1.53 1whrA3 ARG 219 HG3 -0.04 -0.16 0.14 -0.04 1.67 1.57 1whrA3 ARG 219 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.13 1whrA3 ARG 219 HD3 -0.03 -0.08 0.02 -0.04 3.22 3.09 1whrA3 ILE 220 H -0.03 0.10 0.12 -0.55 8.25 7.89 1whrA3 ILE 220 HA -0.09 0.10 0.53 -0.75 4.18 3.96 1whrA3 ILE 220 HB -0.04 -0.03 0.08 -0.04 1.89 1.87 1whrA3 ILE 220 HG12 0.06 0.02 -0.00 -0.04 1.49 1.53 1whrA3 ILE 220 HG13 0.01 -0.01 0.06 -0.04 1.21 1.23 1whrA3 ILE 220 HG23 -0.03 0.04 -0.06 -0.04 0.93 0.84 1whrA3 ILE 220 HD13 0.01 -0.01 0.00 -0.04 0.88 0.85 1whrA3 PRO 221 HA -0.29 0.09 0.43 -0.51 4.44 4.16 1whrA3 PRO 221 HB2 -0.30 -0.06 0.02 -0.04 2.28 1.89 1whrA3 PRO 221 HB3 -0.63 0.12 0.15 -0.04 2.02 1.62 1whrA3 PRO 221 HG2 -0.28 -0.07 -0.15 -0.04 2.03 1.50 1whrA3 PRO 221 HG3 -0.80 0.03 0.05 -0.04 2.03 1.26 1whrA3 PRO 221 HD2 -0.23 0.02 0.19 -0.04 3.68 3.62 1whrA3 PRO 221 HD3 -0.78 0.27 0.24 -0.04 3.65 3.34 1whrA3 GLU 222 H -0.18 0.12 0.17 -0.55 8.60 8.16 1whrA3 GLU 222 HA -0.08 0.13 0.42 -0.75 4.29 4.02 1whrA3 GLU 222 HB2 -0.08 0.02 0.15 -0.04 2.09 2.14 1whrA3 GLU 222 HB3 -0.08 -0.05 0.08 -0.04 1.99 1.90 1whrA3 GLU 222 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.25 1whrA3 GLU 222 HG3 -0.04 0.00 -0.01 -0.04 2.34 2.26 1whrA3 GLN 223 H -0.14 0.08 -0.15 -0.55 8.47 7.72 1whrA3 GLN 223 HA -0.03 0.18 0.81 -0.75 4.36 4.57 1whrA3 GLN 223 HB2 0.00 0.09 -0.09 -0.04 2.15 2.11 1whrA3 GLN 223 HB3 -0.06 -0.07 0.01 -0.04 2.02 1.86 1whrA3 GLN 223 HG2 0.19 -0.07 -0.35 -0.04 2.40 2.13 1whrA3 GLN 223 HG3 0.07 0.04 -0.07 -0.04 2.39 2.39 1whrA3 GLN 223 HE21 0.28 -0.03 -0.14 -0.04 6.97 7.05 1whrA3 GLN 223 HE22 0.11 0.02 -0.08 -0.04 7.69 7.69 1whrA3 ARG 224 H 0.01 0.19 0.09 -0.55 8.46 8.20 1whrA3 ARG 224 HA -0.12 0.25 0.91 -0.75 4.34 4.63 1whrA3 ARG 224 HB2 -0.05 -0.02 0.10 -0.04 1.90 1.88 1whrA3 ARG 224 HB3 -0.04 0.15 -0.09 -0.04 1.80 1.79 1whrA3 ARG 224 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 1whrA3 ARG 224 HG3 0.06 -0.25 -0.14 -0.04 1.67 1.30 1whrA3 ARG 224 HD2 0.05 0.03 -0.03 -0.04 3.22 3.22 1whrA3 ARG 224 HD3 0.02 0.11 -0.05 -0.04 3.22 3.25 1whrA3 PHE 225 H -0.42 0.23 0.11 -0.55 8.34 7.71 1whrA3 PHE 225 HA 0.23 0.08 0.32 -0.75 4.62 4.49 1whrA3 PHE 225 HB2 0.11 0.01 0.05 -0.04 3.15 3.28 1whrA3 PHE 225 HB3 0.09 0.06 -0.01 -0.04 3.06 3.16 1whrA3 PHE 225 HD2 0.11 0.01 -0.04 -0.04 7.28 7.32 1whrA3 PHE 225 HE2 0.06 0.02 -0.07 -0.04 7.38 7.35 1whrA3 PHE 225 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 1whrA3 SER 226 H 0.18 0.08 -0.32 -0.55 8.46 7.85 1whrA3 SER 226 HA 0.14 0.07 0.24 -0.75 4.49 4.19 1whrA3 SER 226 HB2 0.10 -0.02 0.02 -0.04 3.95 4.01 1whrA3 SER 226 HB3 0.07 0.04 -0.11 -0.04 3.93 3.89 1whrA3 GLU 227 H 0.11 0.46 -0.57 -0.55 8.60 8.06 1whrA3 GLU 227 HA 0.01 0.02 0.34 -0.75 4.29 3.90 1whrA3 GLU 227 HB2 0.03 0.13 0.10 -0.04 2.09 2.32 1whrA3 GLU 227 HB3 -0.14 -0.00 -0.04 -0.04 1.99 1.77 1whrA3 GLU 227 HG2 -0.00 0.00 0.06 -0.04 2.34 2.35 1whrA3 GLU 227 HG3 0.02 -0.10 0.11 -0.04 2.34 2.33 1whrA3 HIS 228 H 0.18 0.42 -0.01 -0.55 8.41 8.46 1whrA3 HIS 228 HA 0.04 0.06 0.45 -0.75 4.63 4.44 1whrA3 HIS 228 HB2 0.07 0.05 0.05 -0.04 3.26 3.39 1whrA3 HIS 228 HB3 0.03 0.01 0.07 -0.04 3.20 3.26 1whrA3 HIS 228 HD2 0.17 -0.02 -0.00 -0.04 6.97 7.07 1whrA3 HIS 228 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1whrA3 ILE 229 H 0.13 0.33 -0.77 -0.55 8.25 7.39 1whrA3 ILE 229 HA 0.08 0.13 0.66 -0.75 4.18 4.29 1whrA3 ILE 229 HB 0.10 0.05 0.10 -0.04 1.89 2.10 1whrA3 ILE 229 HG12 0.10 0.01 -0.16 -0.04 1.49 1.41 1whrA3 ILE 229 HG13 0.16 0.05 -0.30 -0.04 1.21 1.08 1whrA3 ILE 229 HG23 0.09 -0.02 0.08 -0.04 0.93 1.03 1whrA3 ILE 229 HD13 0.16 -0.05 -0.20 -0.04 0.88 0.75 1whrA3 LYS 230 H 0.05 0.28 -0.53 -0.55 8.42 7.67 1whrA3 LYS 230 HA 0.03 0.02 0.73 -0.75 4.32 4.34 1whrA3 LYS 230 HB2 0.02 -0.05 0.08 -0.04 1.87 1.88 1whrA3 LYS 230 HB3 0.01 0.25 0.19 -0.04 1.79 2.19 1whrA3 LYS 230 HG2 0.01 0.00 -0.20 -0.04 1.46 1.23 1whrA3 LYS 230 HG3 0.01 -0.08 -0.09 -0.04 1.46 1.25 1whrA3 LYS 230 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1whrA3 LYS 230 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1whrA3 LYS 230 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1whrA3 LYS 230 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1whrA3 ASP 231 H 0.02 0.11 0.17 -0.55 8.40 8.15 1whrA3 ASP 231 HA 0.01 -0.00 0.35 -0.75 4.63 4.23 1whrA3 ASP 231 HB2 0.01 -0.07 -0.11 -0.04 2.71 2.50 1whrA3 ASP 231 HB3 0.01 0.23 0.12 -0.04 2.70 3.02 1whrA3 GLU 232 H 0.02 0.04 -0.15 -0.55 8.60 7.97 1whrA3 GLU 232 HA 0.03 0.13 0.30 -0.75 4.29 4.00 1whrA3 GLU 232 HB2 0.03 -0.04 0.02 -0.04 2.09 2.05 1whrA3 GLU 232 HB3 0.04 0.13 -0.01 -0.04 1.99 2.10 1whrA3 GLU 232 HG2 0.01 -0.10 0.07 -0.04 2.34 2.28 1whrA3 GLU 232 HG3 0.01 -0.19 -0.17 -0.04 2.34 1.96 1whrA3 LYS 233 H 0.02 0.18 0.09 -0.55 8.42 8.15 1whrA3 LYS 233 HA 0.01 0.16 0.83 -0.75 4.32 4.56 1whrA3 LYS 233 HB2 0.01 0.07 0.07 -0.04 1.87 1.97 1whrA3 LYS 233 HB3 0.01 -0.00 0.18 -0.04 1.79 1.94 1whrA3 LYS 233 HG2 0.01 -0.00 -0.13 -0.04 1.46 1.29 1whrA3 LYS 233 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1whrA3 LYS 233 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1whrA3 LYS 233 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1whrA3 LYS 233 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1whrA3 LYS 233 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1whrA3 ASN 234 H 0.00 0.26 0.03 -0.55 8.53 8.28 1whrA3 ASN 234 HA -0.00 0.02 0.24 -0.75 4.76 4.26 1whrA3 ASN 234 HB2 0.01 0.09 -0.19 -0.04 2.88 2.74 1whrA3 ASN 234 HB3 0.00 -0.01 0.18 -0.04 2.79 2.93 1whrA3 ASN 234 HD21 -0.00 0.00 0.03 -0.04 7.03 7.02 1whrA3 ASN 234 HD22 -0.00 0.00 0.01 -0.04 7.74 7.72 1whrA3 THR 235 H 0.01 0.04 -0.58 -0.55 8.28 7.21 1whrA3 THR 235 HA 0.03 0.20 0.94 -0.75 4.39 4.80 1whrA3 THR 235 HB 0.04 -0.09 0.05 -0.04 4.32 4.27 1whrA3 THR 235 HG23 0.06 0.01 -0.11 -0.04 1.22 1.13 1whrA3 GLU 236 H 0.03 0.33 0.12 -0.55 8.60 8.54 1whrA3 GLU 236 HA -0.03 0.12 0.56 -0.75 4.29 4.19 1whrA3 GLU 236 HB2 -0.24 -0.00 0.08 -0.04 2.09 1.88 1whrA3 GLU 236 HB3 -0.08 0.05 -0.30 -0.04 1.99 1.61 1whrA3 GLU 236 HG2 -0.03 -0.01 -0.19 -0.04 2.34 2.07 1whrA3 GLU 236 HG3 -0.08 0.02 -0.34 -0.04 2.34 1.90 1whrA3 PHE 237 H -0.70 0.21 0.15 -0.55 8.34 7.45 1whrA3 PHE 237 HA 0.01 0.20 0.93 -0.75 4.62 5.00 1whrA3 PHE 237 HB2 0.00 0.01 -0.05 -0.04 3.15 3.07 1whrA3 PHE 237 HB3 0.00 0.05 -0.07 -0.04 3.06 3.00 1whrA3 PHE 237 HD2 0.00 -0.00 -0.16 -0.04 7.28 7.08 1whrA3 PHE 237 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 1whrA3 PHE 237 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 1whrA3 GLN 238 H 0.13 0.23 0.09 -0.55 8.47 8.37 1whrA3 GLN 238 HA 0.05 0.14 0.84 -0.75 4.36 4.63 1whrA3 GLN 238 HB2 -0.01 0.05 -0.15 -0.04 2.15 2.00 1whrA3 GLN 238 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 1whrA3 GLN 238 HG2 0.03 -0.02 -0.15 -0.04 2.40 2.22 1whrA3 GLN 238 HG3 0.03 -0.02 -0.08 -0.04 2.39 2.28 1whrA3 GLN 238 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1whrA3 GLN 238 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1whrA3 GLN 239 H 0.11 0.23 0.00 -0.55 8.47 8.27 1whrA3 GLN 239 HA 0.08 0.04 0.55 -0.75 4.36 4.27 1whrA3 GLN 239 HB2 0.10 0.07 -0.26 -0.04 2.15 2.01 1whrA3 GLN 239 HB3 0.12 -0.02 -0.04 -0.04 2.02 2.04 1whrA3 GLN 239 HG2 0.09 0.16 -0.06 -0.04 2.40 2.56 1whrA3 GLN 239 HG3 0.07 -0.01 0.09 -0.04 2.39 2.50 1whrA3 GLN 239 HE21 0.05 0.01 0.01 -0.04 6.97 6.99 1whrA3 GLN 239 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 1whrA3 ARG 240 H 0.07 0.12 0.12 -0.55 8.46 8.21 1whrA3 ARG 240 HA 0.10 0.04 0.44 -0.75 4.34 4.16 1whrA3 ARG 240 HB2 0.05 0.01 0.09 -0.04 1.90 2.01 1whrA3 ARG 240 HB3 0.05 0.01 0.13 -0.04 1.80 1.94 1whrA3 ARG 240 HG2 0.04 -0.02 0.09 -0.04 1.67 1.74 1whrA3 ARG 240 HG3 0.05 -0.00 -0.10 -0.04 1.67 1.58 1whrA3 ARG 240 HD2 0.01 0.08 0.02 -0.04 3.22 3.29 1whrA3 ARG 240 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1whrA3 PHE 241 H 0.18 0.13 0.10 -0.55 8.34 8.19 1whrA3 PHE 241 HA 0.03 0.22 0.85 -0.75 4.62 4.96 1whrA3 PHE 241 HB2 0.04 0.08 -0.04 -0.04 3.15 3.19 1whrA3 PHE 241 HB3 0.04 -0.02 0.17 -0.04 3.06 3.21 1whrA3 PHE 241 HD2 0.03 0.03 0.06 -0.04 7.28 7.36 1whrA3 PHE 241 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 1whrA3 PHE 241 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 1whrA3 ILE 242 H -0.01 0.24 -0.14 -0.55 8.25 7.78 1whrA3 ILE 242 HA -0.14 0.13 0.72 -0.75 4.18 4.13 1whrA3 ILE 242 HB 0.02 0.05 -0.16 -0.04 1.89 1.76 1whrA3 ILE 242 HG12 -0.02 0.04 -0.28 -0.04 1.49 1.19 1whrA3 ILE 242 HG13 -0.04 -0.19 0.17 -0.04 1.21 1.11 1whrA3 ILE 242 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1whrA3 ILE 242 HD13 0.01 0.02 0.04 -0.04 0.88 0.92 1whrA3 LEU 243 H -0.08 0.09 0.16 -0.55 8.37 7.99 1whrA3 LEU 243 HA -0.04 0.22 0.92 -0.75 4.35 4.69 1whrA3 LEU 243 HB2 -0.07 -0.04 0.13 -0.04 1.64 1.62 1whrA3 LEU 243 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 1whrA3 LEU 243 HG -0.11 -0.03 -0.22 -0.04 1.64 1.25 1whrA3 LEU 243 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.80 1whrA3 LEU 243 HD23 -0.04 0.01 0.00 -0.04 0.89 0.83 1whrA3 SER 244 H -0.04 0.00 0.18 -0.55 8.46 8.07 1whrA3 SER 244 HA -0.01 0.20 0.92 -0.75 4.49 4.85 1whrA3 SER 244 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 1whrA3 SER 244 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.94 1whrA3 GLY 245 H -0.00 0.14 0.14 -0.55 8.43 8.15 1whrA3 GLY 245 HA2 0.00 0.21 0.84 -0.51 4.01 4.56 1whrA3 GLY 245 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 1whrA3 PRO 246 HA 0.00 0.06 0.40 -0.51 4.44 4.39 1whrA3 PRO 246 HB2 0.01 0.03 0.16 -0.04 2.28 2.43 1whrA3 PRO 246 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1whrA3 PRO 246 HG2 0.01 0.04 0.14 -0.04 2.03 2.17 1whrA3 PRO 246 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1whrA3 PRO 246 HD2 0.01 0.09 0.15 -0.04 3.68 3.88 1whrA3 PRO 246 HD3 0.01 0.15 0.17 -0.04 3.65 3.93 1whrA3 SER 247 H 0.00 0.38 0.25 -0.55 8.46 8.54 1whrA3 SER 247 HA 0.00 0.15 0.87 -0.75 4.49 4.76 1whrA3 SER 247 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 1whrA3 SER 247 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.88 1whrA3 SER 248 H 0.00 0.25 0.11 -0.55 8.46 8.27 1whrA3 SER 248 HA 0.00 0.18 0.89 -0.75 4.49 4.81 1whrA3 SER 248 HB2 0.00 -0.04 0.06 -0.04 3.95 3.92 1whrA3 SER 248 HB3 0.00 0.03 -0.11 -0.04 3.93 3.81 1whrA3 GLY 249 H 0.00 0.12 0.06 -0.55 8.43 8.06 1whrA3 GLY 249 HA2 0.00 0.06 0.15 -0.51 4.01 3.71 1whrA3 GLY 249 HA3 0.00 0.25 0.66 -0.51 4.01 4.41