============================================================================= 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 14.141 -5.408 2.989 -99.200 -91.000 PHE 18 1.000 4.250 -8.007 6.333 -99.200 -91.000 PHE 43 1.000 -0.112 10.836 -5.236 -99.200 -91.000 PHE 51 1.000 -5.390 15.905 -0.329 -99.200 -91.000 PHE 54 1.000 -4.086 3.984 -3.699 -99.200 -91.000 TYR 60 0.840 -3.544 -10.732 2.934 -99.200 -91.000 HIS 61 0.900 -7.007 -6.774 -1.746 -99.200 -91.000 HIS 66 0.900 -3.844 0.947 6.138 -99.200 -91.000 TYR 71 0.840 10.423 0.239 2.688 -99.200 -91.000 PHE 72 1.000 7.469 3.855 -2.324 -99.200 -91.000 HIS 76 0.900 -4.195 5.059 6.474 -99.200 -91.000 PHE 100 1.000 7.166 -3.476 -2.964 -99.200 -91.000 HIS 103 0.900 13.129 -5.623 -2.308 -99.200 -91.000 PHE 112 1.000 12.054 -5.770 -27.385 -99.200 -91.000 PHE 116 1.000 8.557 0.594 -21.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whrA6 GLY 126 HA2 0.01 -0.04 0.11 -0.51 4.01 3.58 1whrA6 GLY 126 HA3 0.01 -0.09 0.19 -0.51 4.01 3.61 1whrA6 SER 127 H 0.01 0.03 0.06 -0.55 8.46 8.01 1whrA6 SER 127 HA 0.01 0.01 0.32 -0.75 4.49 4.08 1whrA6 SER 127 HB2 0.01 0.00 -0.10 -0.04 3.95 3.82 1whrA6 SER 127 HB3 0.01 0.01 0.09 -0.04 3.93 3.99 1whrA6 SER 128 H 0.02 0.14 0.08 -0.55 8.46 8.15 1whrA6 SER 128 HA 0.03 0.16 0.93 -0.75 4.49 4.85 1whrA6 SER 128 HB2 0.03 -0.02 0.21 -0.04 3.95 4.14 1whrA6 SER 128 HB3 0.05 -0.03 0.12 -0.04 3.93 4.03 1whrA6 GLY 129 H 0.03 0.19 -0.08 -0.55 8.43 8.02 1whrA6 GLY 129 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 1whrA6 GLY 129 HA3 0.05 0.14 0.54 -0.51 4.01 4.23 1whrA6 SER 130 H 0.02 0.13 0.06 -0.55 8.46 8.12 1whrA6 SER 130 HA 0.01 0.19 0.93 -0.75 4.49 4.86 1whrA6 SER 130 HB2 0.01 0.07 0.01 -0.04 3.95 4.00 1whrA6 SER 130 HB3 0.01 -0.04 -0.07 -0.04 3.93 3.79 1whrA6 SER 131 H 0.01 0.18 0.14 -0.55 8.46 8.24 1whrA6 SER 131 HA 0.00 0.22 0.90 -0.75 4.49 4.85 1whrA6 SER 131 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 1whrA6 SER 131 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 1whrA6 GLY 132 H -0.00 0.12 0.07 -0.55 8.43 8.07 1whrA6 GLY 132 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1whrA6 GLY 132 HA3 0.00 0.18 0.65 -0.51 4.01 4.33 1whrA6 THR 133 H 0.00 0.29 0.16 -0.55 8.28 8.18 1whrA6 THR 133 HA -0.00 0.12 0.85 -0.75 4.39 4.60 1whrA6 THR 133 HB -0.00 -0.06 0.04 -0.04 4.32 4.26 1whrA6 THR 133 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 1whrA6 ASP 134 H -0.00 0.07 0.15 -0.55 8.40 8.07 1whrA6 ASP 134 HA -0.00 0.19 0.67 -0.75 4.63 4.73 1whrA6 ASP 134 HB2 -0.00 0.02 -0.01 -0.04 2.71 2.68 1whrA6 ASP 134 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 1whrA6 SER 135 H -0.00 -0.04 0.09 -0.55 8.46 7.96 1whrA6 SER 135 HA -0.00 0.02 0.35 -0.75 4.49 4.09 1whrA6 SER 135 HB2 -0.00 0.04 -0.06 -0.04 3.95 3.89 1whrA6 SER 135 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 1whrA6 THR 136 H -0.00 0.09 0.13 -0.55 8.28 7.95 1whrA6 THR 136 HA -0.00 0.17 0.89 -0.75 4.39 4.70 1whrA6 THR 136 HB -0.00 -0.08 0.21 -0.04 4.32 4.41 1whrA6 THR 136 HG23 -0.00 0.07 -0.05 -0.04 1.22 1.19 1whrA6 GLY 137 H 0.00 0.18 0.06 -0.55 8.43 8.13 1whrA6 GLY 137 HA2 -0.00 -0.04 0.27 -0.51 4.01 3.73 1whrA6 GLY 137 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 1whrA6 ILE 138 H -0.01 0.02 0.11 -0.55 8.25 7.82 1whrA6 ILE 138 HA 0.01 0.09 0.37 -0.75 4.18 3.90 1whrA6 ILE 138 HB 0.01 -0.06 0.13 -0.04 1.89 1.93 1whrA6 ILE 138 HG12 -0.01 0.12 -0.48 -0.04 1.49 1.08 1whrA6 ILE 138 HG13 -0.04 0.00 -0.05 -0.04 1.21 1.08 1whrA6 ILE 138 HG23 -0.01 0.00 0.07 -0.04 0.93 0.95 1whrA6 ILE 138 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1whrA6 ASP 139 H 0.03 0.09 0.12 -0.55 8.40 8.09 1whrA6 ASP 139 HA 0.06 0.06 0.40 -0.75 4.63 4.40 1whrA6 ASP 139 HB2 0.06 0.01 0.16 -0.04 2.71 2.89 1whrA6 ASP 139 HB3 0.07 -0.13 0.01 -0.04 2.70 2.61 1whrA6 LEU 140 H 0.13 0.19 0.22 -0.55 8.37 8.36 1whrA6 LEU 140 HA 0.11 0.13 0.54 -0.75 4.35 4.38 1whrA6 LEU 140 HB2 0.41 -0.09 0.20 -0.04 1.64 2.11 1whrA6 LEU 140 HB3 0.31 0.04 0.02 -0.04 1.64 1.96 1whrA6 LEU 140 HG 0.10 0.22 0.02 -0.04 1.64 1.94 1whrA6 LEU 140 HD13 0.14 0.02 -0.05 -0.04 0.93 1.00 1whrA6 LEU 140 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 1whrA6 HIS 141 H 0.37 0.17 0.09 -0.55 8.41 8.49 1whrA6 HIS 141 HA -0.23 0.09 0.33 -0.75 4.63 4.06 1whrA6 HIS 141 HB2 0.19 0.09 0.13 -0.04 3.26 3.62 1whrA6 HIS 141 HB3 0.06 -0.08 0.13 -0.04 3.20 3.27 1whrA6 HIS 141 HD2 0.02 0.02 -0.00 -0.04 6.97 6.96 1whrA6 HIS 141 HE1 -0.20 0.04 -0.09 -0.04 7.75 7.45 1whrA6 GLU 142 H 0.21 0.07 -0.26 -0.55 8.60 8.07 1whrA6 GLU 142 HA 0.17 0.06 0.28 -0.75 4.29 4.04 1whrA6 GLU 142 HB2 0.10 -0.02 -0.06 -0.04 2.09 2.07 1whrA6 GLU 142 HB3 0.07 0.06 -0.08 -0.04 1.99 1.99 1whrA6 GLU 142 HG2 0.04 -0.03 0.03 -0.04 2.34 2.33 1whrA6 GLU 142 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 1whrA6 PHE 143 H 0.18 0.24 -0.46 -0.55 8.34 7.76 1whrA6 PHE 143 HA -0.03 -0.01 0.40 -0.75 4.62 4.22 1whrA6 PHE 143 HB2 -0.01 0.04 0.12 -0.04 3.15 3.26 1whrA6 PHE 143 HB3 -0.03 0.14 0.22 -0.04 3.06 3.35 1whrA6 PHE 143 HD2 -0.03 0.01 -0.07 -0.04 7.28 7.15 1whrA6 PHE 143 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 1whrA6 PHE 143 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.15 1whrA6 LEU 144 H 0.13 0.53 0.05 -0.55 8.37 8.54 1whrA6 LEU 144 HA -0.11 -0.04 0.32 -0.75 4.35 3.77 1whrA6 LEU 144 HB2 -0.46 0.10 0.13 -0.04 1.64 1.36 1whrA6 LEU 144 HB3 -0.57 -0.04 -0.02 -0.04 1.64 0.97 1whrA6 LEU 144 HG -0.04 0.08 -0.07 -0.04 1.64 1.58 1whrA6 LEU 144 HD13 -0.62 -0.01 -0.08 -0.04 0.93 0.18 1whrA6 LEU 144 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 1whrA6 VAL 145 H -0.37 0.60 -0.29 -0.55 8.24 7.64 1whrA6 VAL 145 HA -0.29 -0.01 0.42 -0.75 4.13 3.49 1whrA6 VAL 145 HB -0.22 0.12 0.05 -0.04 2.12 2.04 1whrA6 VAL 145 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.69 1whrA6 VAL 145 HG23 -0.85 -0.03 -0.05 -0.04 0.95 -0.02 1whrA6 ASN 146 H -0.20 0.60 0.02 -0.55 8.53 8.40 1whrA6 ASN 146 HA -0.12 -0.04 0.40 -0.75 4.76 4.25 1whrA6 ASN 146 HB2 -0.12 0.14 0.20 -0.04 2.88 3.06 1whrA6 ASN 146 HB3 -0.35 0.01 0.18 -0.04 2.79 2.58 1whrA6 ASN 146 HD21 -0.21 0.00 -0.14 -0.04 7.03 6.65 1whrA6 ASN 146 HD22 -0.06 -0.02 -0.04 -0.04 7.74 7.58 1whrA6 THR 147 H -0.42 0.61 -0.23 -0.55 8.28 7.70 1whrA6 THR 147 HA -0.18 -0.03 0.47 -0.75 4.39 3.89 1whrA6 THR 147 HB -0.28 0.14 0.06 -0.04 4.32 4.19 1whrA6 THR 147 HG23 -0.06 -0.00 -0.09 -0.04 1.22 1.02 1whrA6 LEU 148 H -0.18 0.52 -0.06 -0.55 8.37 8.10 1whrA6 LEU 148 HA -0.04 -0.07 0.29 -0.75 4.35 3.78 1whrA6 LEU 148 HB2 -0.13 0.16 0.21 -0.04 1.64 1.84 1whrA6 LEU 148 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.49 1whrA6 LEU 148 HG -0.16 0.20 0.06 -0.04 1.64 1.70 1whrA6 LEU 148 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.60 1whrA6 LEU 148 HD23 0.11 -0.04 0.01 -0.04 0.89 0.92 1whrA6 LYS 149 H -0.09 0.44 -0.43 -0.55 8.42 7.79 1whrA6 LYS 149 HA -0.03 0.08 0.63 -0.75 4.32 4.25 1whrA6 LYS 149 HB2 -0.05 0.02 0.10 -0.04 1.87 1.90 1whrA6 LYS 149 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.66 1whrA6 LYS 149 HG2 -0.02 -0.02 -0.05 -0.04 1.46 1.33 1whrA6 LYS 149 HG3 -0.05 0.00 -0.08 -0.04 1.46 1.29 1whrA6 LYS 149 HD2 -0.06 0.02 -0.09 -0.04 1.69 1.52 1whrA6 LYS 149 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1whrA6 LYS 149 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.90 1whrA6 LYS 149 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 1whrA6 LYS 150 H -0.07 0.55 0.11 -0.55 8.42 8.46 1whrA6 LYS 150 HA -0.03 -0.03 0.40 -0.75 4.32 3.91 1whrA6 LYS 150 HB2 -0.08 0.05 0.25 -0.04 1.87 2.05 1whrA6 LYS 150 HB3 -0.03 -0.10 0.02 -0.04 1.79 1.63 1whrA6 LYS 150 HG2 -0.06 0.01 0.17 -0.04 1.46 1.55 1whrA6 LYS 150 HG3 -0.07 -0.09 0.01 -0.04 1.46 1.27 1whrA6 LYS 150 HD2 -0.02 0.00 0.08 -0.04 1.69 1.71 1whrA6 LYS 150 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1whrA6 LYS 150 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1whrA6 LYS 150 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1whrA6 ASN 151 H -0.04 0.57 -0.11 -0.55 8.53 8.40 1whrA6 ASN 151 HA 0.00 0.18 0.95 -0.75 4.76 5.14 1whrA6 ASN 151 HB2 0.03 0.00 0.12 -0.04 2.88 2.99 1whrA6 ASN 151 HB3 0.05 -0.18 0.08 -0.04 2.79 2.70 1whrA6 ASN 151 HD21 0.08 -0.03 -0.04 -0.04 7.03 7.00 1whrA6 ASN 151 HD22 0.03 0.01 -0.05 -0.04 7.74 7.68 1whrA6 PRO 152 HA 0.00 0.25 0.54 -0.51 4.44 4.72 1whrA6 PRO 152 HB2 0.00 -0.06 0.02 -0.04 2.28 2.20 1whrA6 PRO 152 HB3 -0.00 0.20 0.18 -0.04 2.02 2.35 1whrA6 PRO 152 HG2 0.00 -0.10 0.11 -0.04 2.03 2.00 1whrA6 PRO 152 HG3 -0.00 0.10 0.10 -0.04 2.03 2.19 1whrA6 PRO 152 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 1whrA6 PRO 152 HD3 -0.01 0.63 -0.18 -0.04 3.65 4.05 1whrA6 ARG 153 H 0.01 0.24 -0.09 -0.55 8.46 8.07 1whrA6 ARG 153 HA 0.01 0.07 0.34 -0.75 4.34 4.01 1whrA6 ARG 153 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 1whrA6 ARG 153 HB3 0.01 0.05 0.11 -0.04 1.80 1.93 1whrA6 ARG 153 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 1whrA6 ARG 153 HG3 0.04 0.01 -0.23 -0.04 1.67 1.45 1whrA6 ARG 153 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1whrA6 ARG 153 HD3 0.00 0.04 0.02 -0.04 3.22 3.23 1whrA6 ASP 154 H 0.03 0.25 -0.81 -0.55 8.40 7.33 1whrA6 ASP 154 HA 0.03 0.09 0.71 -0.75 4.63 4.71 1whrA6 ASP 154 HB2 0.08 0.24 0.01 -0.04 2.71 3.00 1whrA6 ASP 154 HB3 0.05 -0.05 -0.04 -0.04 2.70 2.62 1whrA6 ARG 155 H 0.02 0.36 -0.07 -0.55 8.46 8.22 1whrA6 ARG 155 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 1whrA6 ARG 155 HB2 0.02 0.13 0.25 -0.04 1.90 2.26 1whrA6 ARG 155 HB3 0.02 0.16 0.25 -0.04 1.80 2.18 1whrA6 ARG 155 HG2 0.04 -0.06 -0.32 -0.04 1.67 1.29 1whrA6 ARG 155 HG3 0.07 -0.04 0.01 -0.04 1.67 1.67 1whrA6 ARG 155 HD2 0.02 0.07 0.00 -0.04 3.22 3.28 1whrA6 ARG 155 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1whrA6 MET 156 H 0.01 0.31 -0.26 -0.55 8.47 7.98 1whrA6 MET 156 HA -0.00 0.04 0.33 -0.75 4.52 4.14 1whrA6 MET 156 HB2 -0.00 0.08 0.06 -0.04 2.15 2.24 1whrA6 MET 156 HB3 -0.01 0.01 -0.04 -0.04 2.03 1.94 1whrA6 MET 156 HG2 -0.00 0.00 0.02 -0.04 2.63 2.60 1whrA6 MET 156 HG3 0.00 -0.01 0.02 -0.04 2.56 2.54 1whrA6 MET 156 HE3 0.01 0.02 -0.01 -0.04 2.10 2.07 1whrA6 MET 157 H -0.02 0.19 -0.21 -0.55 8.47 7.88 1whrA6 MET 157 HA -0.06 0.03 0.41 -0.75 4.52 4.15 1whrA6 MET 157 HB2 -0.07 0.02 0.15 -0.04 2.15 2.20 1whrA6 MET 157 HB3 -0.09 0.08 0.16 -0.04 2.03 2.14 1whrA6 MET 157 HG2 -0.17 -0.02 -0.14 -0.04 2.63 2.25 1whrA6 MET 157 HG3 -0.13 0.00 0.04 -0.04 2.56 2.43 1whrA6 MET 157 HE3 -0.61 -0.02 -0.02 -0.04 2.10 1.42 1whrA6 LEU 158 H -0.03 0.71 -0.03 -0.55 8.37 8.47 1whrA6 LEU 158 HA -0.07 -0.05 0.33 -0.75 4.35 3.81 1whrA6 LEU 158 HB2 0.08 0.16 0.13 -0.04 1.64 1.97 1whrA6 LEU 158 HB3 0.15 -0.04 -0.03 -0.04 1.64 1.68 1whrA6 LEU 158 HG 0.00 0.03 -0.03 -0.04 1.64 1.60 1whrA6 LEU 158 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 1whrA6 LEU 158 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1whrA6 LEU 159 H -0.03 0.69 -0.24 -0.55 8.37 8.25 1whrA6 LEU 159 HA -0.22 -0.07 0.40 -0.75 4.35 3.72 1whrA6 LEU 159 HB2 -0.03 0.24 0.17 -0.04 1.64 1.97 1whrA6 LEU 159 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.48 1whrA6 LEU 159 HG 0.05 0.20 0.03 -0.04 1.64 1.88 1whrA6 LEU 159 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1whrA6 LEU 159 HD23 0.06 -0.03 -0.03 -0.04 0.89 0.85 1whrA6 LYS 160 H -0.07 0.51 -0.09 -0.55 8.42 8.22 1whrA6 LYS 160 HA -0.06 -0.01 0.40 -0.75 4.32 3.90 1whrA6 LYS 160 HB2 -0.05 0.00 0.15 -0.04 1.87 1.93 1whrA6 LYS 160 HB3 -0.06 0.18 0.26 -0.04 1.79 2.13 1whrA6 LYS 160 HG2 -0.03 -0.01 -0.29 -0.04 1.46 1.08 1whrA6 LYS 160 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.39 1whrA6 LYS 160 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1whrA6 LYS 160 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.60 1whrA6 LYS 160 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 1whrA6 LYS 160 HE3 -0.01 -0.00 -0.10 -0.04 2.99 2.84 1whrA6 LEU 161 H -0.10 0.52 -0.08 -0.55 8.37 8.16 1whrA6 LEU 161 HA -0.01 0.01 0.39 -0.75 4.35 3.99 1whrA6 LEU 161 HB2 -0.15 0.14 0.15 -0.04 1.64 1.73 1whrA6 LEU 161 HB3 -0.19 -0.02 -0.03 -0.04 1.64 1.36 1whrA6 LEU 161 HG -0.10 0.01 0.01 -0.04 1.64 1.52 1whrA6 LEU 161 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.62 1whrA6 LEU 161 HD23 -0.14 -0.00 -0.00 -0.04 0.89 0.70 1whrA6 GLU 162 H -0.21 0.58 -0.09 -0.55 8.60 8.32 1whrA6 GLU 162 HA -0.26 0.00 0.38 -0.75 4.29 3.66 1whrA6 GLU 162 HB2 -0.62 0.05 0.13 -0.04 2.09 1.61 1whrA6 GLU 162 HB3 -0.34 0.09 0.18 -0.04 1.99 1.88 1whrA6 GLU 162 HG2 -0.12 -0.01 -0.09 -0.04 2.34 2.08 1whrA6 GLU 162 HG3 -0.19 0.02 0.04 -0.04 2.34 2.17 1whrA6 GLN 163 H -0.13 0.73 -0.10 -0.55 8.47 8.43 1whrA6 GLN 163 HA -0.06 -0.04 0.40 -0.75 4.36 3.90 1whrA6 GLN 163 HB2 -0.07 -0.03 0.11 -0.04 2.15 2.12 1whrA6 GLN 163 HB3 -0.06 0.20 0.20 -0.04 2.02 2.31 1whrA6 GLN 163 HG2 -0.06 -0.02 -0.01 -0.04 2.40 2.27 1whrA6 GLN 163 HG3 -0.05 0.02 -0.22 -0.04 2.39 2.11 1whrA6 GLN 163 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.87 1whrA6 GLN 163 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.61 1whrA6 GLU 164 H -0.04 0.50 -0.16 -0.55 8.60 8.35 1whrA6 GLU 164 HA -0.01 0.01 0.42 -0.75 4.29 3.96 1whrA6 GLU 164 HB2 0.04 0.13 0.19 -0.04 2.09 2.41 1whrA6 GLU 164 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 1whrA6 GLU 164 HG2 -0.02 0.03 0.04 -0.04 2.34 2.36 1whrA6 GLU 164 HG3 0.00 -0.05 0.00 -0.04 2.34 2.25 1whrA6 ILE 165 H -0.04 0.61 -0.09 -0.55 8.25 8.18 1whrA6 ILE 165 HA 0.06 0.01 0.35 -0.75 4.18 3.86 1whrA6 ILE 165 HB -0.27 0.10 0.16 -0.04 1.89 1.83 1whrA6 ILE 165 HG12 0.11 -0.03 -0.04 -0.04 1.49 1.49 1whrA6 ILE 165 HG13 0.01 0.19 -0.01 -0.04 1.21 1.36 1whrA6 ILE 165 HG23 -0.33 -0.00 -0.18 -0.04 0.93 0.38 1whrA6 ILE 165 HD13 -0.18 -0.03 -0.12 -0.04 0.88 0.50 1whrA6 LEU 166 H -0.10 0.63 -0.15 -0.55 8.37 8.21 1whrA6 LEU 166 HA -0.03 0.04 0.39 -0.75 4.35 3.99 1whrA6 LEU 166 HB2 -0.02 0.13 0.20 -0.04 1.64 1.91 1whrA6 LEU 166 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.57 1whrA6 LEU 166 HG -0.07 0.09 0.04 -0.04 1.64 1.66 1whrA6 LEU 166 HD13 0.05 -0.04 -0.04 -0.04 0.93 0.86 1whrA6 LEU 166 HD23 0.29 -0.01 -0.01 -0.04 0.89 1.12 1whrA6 GLU 167 H 0.00 0.52 -0.04 -0.55 8.60 8.54 1whrA6 GLU 167 HA 0.00 -0.03 0.34 -0.75 4.29 3.85 1whrA6 GLU 167 HB2 0.00 -0.06 0.07 -0.04 2.09 2.07 1whrA6 GLU 167 HB3 -0.00 0.01 0.13 -0.04 1.99 2.09 1whrA6 GLU 167 HG2 0.01 0.07 0.21 -0.04 2.34 2.60 1whrA6 GLU 167 HG3 0.06 0.10 -0.23 -0.04 2.34 2.22 1whrA6 PHE 168 H 0.13 0.29 -0.68 -0.55 8.34 7.52 1whrA6 PHE 168 HA -0.04 0.00 0.43 -0.75 4.62 4.26 1whrA6 PHE 168 HB2 -0.07 -0.09 -0.00 -0.04 3.15 2.95 1whrA6 PHE 168 HB3 -0.05 0.12 0.16 -0.04 3.06 3.24 1whrA6 PHE 168 HD2 -0.05 -0.02 -0.13 -0.04 7.28 7.04 1whrA6 PHE 168 HE2 -0.03 -0.05 -0.50 -0.04 7.38 6.76 1whrA6 PHE 168 HZ -0.08 0.06 -0.52 -0.04 7.32 6.74 1whrA6 ILE 169 H 0.08 0.59 0.04 -0.55 8.25 8.41 1whrA6 ILE 169 HA -0.42 0.01 0.26 -0.75 4.18 3.28 1whrA6 ILE 169 HB -0.00 -0.00 0.11 -0.04 1.89 1.96 1whrA6 ILE 169 HG12 0.09 -0.04 -0.03 -0.04 1.49 1.46 1whrA6 ILE 169 HG13 0.14 0.22 0.09 -0.04 1.21 1.62 1whrA6 ILE 169 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1whrA6 ILE 169 HD13 0.00 -0.04 -0.15 -0.04 0.88 0.65 1whrA6 ASN 170 H -0.06 0.41 -0.26 -0.55 8.53 8.07 1whrA6 ASN 170 HA -0.06 -0.00 0.35 -0.75 4.76 4.29 1whrA6 ASN 170 HB2 -0.01 0.01 0.04 -0.04 2.88 2.88 1whrA6 ASN 170 HB3 -0.03 0.02 0.02 -0.04 2.79 2.77 1whrA6 ASN 170 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 1whrA6 ASN 170 HD22 0.00 -0.05 -0.02 -0.04 7.74 7.63 1whrA6 ASP 171 H -0.09 0.37 -0.23 -0.55 8.40 7.90 1whrA6 ASP 171 HA -0.06 -0.17 0.43 -0.75 4.63 4.08 1whrA6 ASP 171 HB2 -0.03 0.11 0.23 -0.04 2.71 2.97 1whrA6 ASP 171 HB3 -0.09 0.12 0.27 -0.04 2.70 2.96 1whrA6 ASN 172 H -0.07 0.05 0.35 -0.55 8.53 8.31 1whrA6 ASN 172 HA -0.12 0.23 0.45 -0.75 4.76 4.56 1whrA6 ASN 172 HB2 -0.04 -0.13 0.18 -0.04 2.88 2.84 1whrA6 ASN 172 HB3 -0.05 -0.04 0.02 -0.04 2.79 2.68 1whrA6 ASN 172 HD21 -0.03 -0.09 0.07 -0.04 7.03 6.94 1whrA6 ASN 172 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.70 1whrA6 ASN 173 H -0.04 -0.01 -0.06 -0.55 8.53 7.87 1whrA6 ASN 173 HA -0.02 -0.01 0.30 -0.75 4.76 4.27 1whrA6 ASN 173 HB2 -0.01 0.03 0.03 -0.04 2.88 2.88 1whrA6 ASN 173 HB3 -0.00 -0.05 0.02 -0.04 2.79 2.72 1whrA6 ASN 173 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 1whrA6 ASN 173 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.67 1whrA6 ASN 174 H -0.05 0.09 -0.55 -0.55 8.53 7.48 1whrA6 ASN 174 HA 0.06 0.11 0.69 -0.75 4.76 4.87 1whrA6 ASN 174 HB2 0.02 0.13 0.05 -0.04 2.88 3.04 1whrA6 ASN 174 HB3 0.31 -0.03 -0.13 -0.04 2.79 2.90 1whrA6 ASN 174 HD21 0.18 0.04 -0.04 -0.04 7.03 7.17 1whrA6 ASN 174 HD22 0.06 -0.15 -0.03 -0.04 7.74 7.58 1whrA6 GLN 175 H 0.12 -0.02 0.25 -0.55 8.47 8.27 1whrA6 GLN 175 HA -0.09 0.29 0.96 -0.75 4.36 4.76 1whrA6 GLN 175 HB2 -0.14 -0.06 0.10 -0.04 2.15 2.02 1whrA6 GLN 175 HB3 -0.02 0.14 -0.02 -0.04 2.02 2.08 1whrA6 GLN 175 HG2 0.13 0.04 0.18 -0.04 2.40 2.70 1whrA6 GLN 175 HG3 0.27 -0.05 -0.00 -0.04 2.39 2.56 1whrA6 GLN 175 HE21 0.19 -0.01 0.06 -0.04 6.97 7.17 1whrA6 GLN 175 HE22 0.14 -0.03 0.03 -0.04 7.69 7.78 1whrA6 PHE 176 H 0.25 0.01 0.23 -0.55 8.34 8.27 1whrA6 PHE 176 HA 0.12 0.28 1.06 -0.75 4.62 5.33 1whrA6 PHE 176 HB2 0.04 -0.04 0.08 -0.04 3.15 3.20 1whrA6 PHE 176 HB3 0.02 -0.04 -0.07 -0.04 3.06 2.92 1whrA6 PHE 176 HD2 0.04 0.02 -0.09 -0.04 7.28 7.20 1whrA6 PHE 176 HE2 0.03 0.00 -0.09 -0.04 7.38 7.29 1whrA6 PHE 176 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 1whrA6 LYS 177 H 0.10 0.65 0.25 -0.55 8.42 8.87 1whrA6 LYS 177 HA -0.15 0.08 0.77 -0.75 4.32 4.27 1whrA6 LYS 177 HB2 -0.92 0.10 -0.29 -0.04 1.87 0.72 1whrA6 LYS 177 HB3 -0.67 -0.01 0.03 -0.04 1.79 1.09 1whrA6 LYS 177 HG2 -0.70 -0.05 -0.28 -0.04 1.46 0.39 1whrA6 LYS 177 HG3 -0.53 0.04 -0.08 -0.04 1.46 0.85 1whrA6 LYS 177 HD2 -0.74 -0.02 -0.13 -0.04 1.69 0.76 1whrA6 LYS 177 HD3 -1.72 -0.06 -0.16 -0.04 1.68 -0.29 1whrA6 LYS 177 HE2 -1.02 0.07 -0.15 -0.04 2.99 1.85 1whrA6 LYS 177 HE3 -0.37 -0.02 -0.18 -0.04 2.99 2.38 1whrA6 LYS 178 H -0.14 0.20 0.04 -0.55 8.42 7.96 1whrA6 LYS 178 HA 0.01 0.17 1.04 -0.75 4.32 4.78 1whrA6 LYS 178 HB2 -0.01 -0.02 -0.06 -0.04 1.87 1.73 1whrA6 LYS 178 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.80 1whrA6 LYS 178 HG2 0.03 0.09 -0.17 -0.04 1.46 1.37 1whrA6 LYS 178 HG3 -0.00 -0.07 -0.11 -0.04 1.46 1.24 1whrA6 LYS 178 HD2 -0.02 -0.08 -0.11 -0.04 1.69 1.45 1whrA6 LYS 178 HD3 0.00 0.20 -0.62 -0.04 1.68 1.22 1whrA6 LYS 178 HE2 0.03 0.07 -0.15 -0.04 2.99 2.89 1whrA6 LYS 178 HE3 0.01 -0.09 -0.11 -0.04 2.99 2.76 1whrA6 PHE 179 H 0.17 0.32 0.19 -0.55 8.34 8.47 1whrA6 PHE 179 HA -0.06 0.06 0.43 -0.75 4.62 4.29 1whrA6 PHE 179 HB2 -0.07 0.03 0.17 -0.04 3.15 3.24 1whrA6 PHE 179 HB3 -0.06 0.05 0.06 -0.04 3.06 3.07 1whrA6 PHE 179 HD2 -0.09 0.04 0.02 -0.04 7.28 7.21 1whrA6 PHE 179 HE2 -0.15 0.01 -0.05 -0.04 7.38 7.15 1whrA6 PHE 179 HZ -0.17 0.03 -0.09 -0.04 7.32 7.05 1whrA6 PRO 180 HA 0.03 0.06 0.40 -0.51 4.44 4.43 1whrA6 PRO 180 HB2 0.04 0.08 -0.04 -0.04 2.28 2.31 1whrA6 PRO 180 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 1whrA6 PRO 180 HG2 0.09 0.00 -0.04 -0.04 2.03 2.04 1whrA6 PRO 180 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 1whrA6 PRO 180 HD2 0.30 0.05 0.19 -0.04 3.68 4.17 1whrA6 PRO 180 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 1whrA6 GLN 181 H 0.03 0.10 0.11 -0.55 8.47 8.16 1whrA6 GLN 181 HA 0.02 0.03 0.33 -0.75 4.36 3.99 1whrA6 GLN 181 HB2 0.01 -0.00 0.14 -0.04 2.15 2.26 1whrA6 GLN 181 HB3 0.01 0.05 -0.03 -0.04 2.02 2.01 1whrA6 GLN 181 HG2 0.01 -0.00 0.02 -0.04 2.40 2.39 1whrA6 GLN 181 HG3 0.02 -0.04 0.00 -0.04 2.39 2.32 1whrA6 GLN 181 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 1whrA6 GLN 181 HE22 0.01 0.03 0.04 -0.04 7.69 7.72 1whrA6 MET 182 H 0.01 0.22 0.14 -0.55 8.47 8.29 1whrA6 MET 182 HA 0.05 0.18 0.87 -0.75 4.52 4.86 1whrA6 MET 182 HB2 0.22 -0.19 0.14 -0.04 2.15 2.28 1whrA6 MET 182 HB3 0.11 0.08 -0.07 -0.04 2.03 2.10 1whrA6 MET 182 HG2 -0.02 0.08 -0.07 -0.04 2.63 2.58 1whrA6 MET 182 HG3 0.01 -0.11 -0.12 -0.04 2.56 2.30 1whrA6 MET 182 HE3 -0.09 -0.03 -0.05 -0.04 2.10 1.89 1whrA6 THR 183 H -0.25 0.07 0.13 -0.55 8.28 7.69 1whrA6 THR 183 HA -0.10 0.21 0.55 -0.75 4.39 4.30 1whrA6 THR 183 HB -0.16 -0.04 0.16 -0.04 4.32 4.24 1whrA6 THR 183 HG23 -0.18 0.04 0.02 -0.04 1.22 1.07 1whrA6 SER 184 H -0.05 0.18 0.15 -0.55 8.46 8.19 1whrA6 SER 184 HA 0.00 0.17 0.36 -0.75 4.49 4.28 1whrA6 SER 184 HB2 0.04 0.07 0.02 -0.04 3.95 4.05 1whrA6 SER 184 HB3 0.01 0.08 0.15 -0.04 3.93 4.13 1whrA6 TYR 185 H 0.10 0.10 -0.07 -0.55 8.29 7.87 1whrA6 TYR 185 HA 0.04 0.09 0.32 -0.75 4.56 4.25 1whrA6 TYR 185 HB2 -0.01 0.02 0.11 -0.04 3.06 3.13 1whrA6 TYR 185 HB3 0.08 -0.05 0.03 -0.04 2.98 3.00 1whrA6 TYR 185 HD2 0.11 -0.01 -0.02 -0.04 7.15 7.18 1whrA6 TYR 185 HE2 0.06 0.02 -0.03 -0.04 6.85 6.86 1whrA6 HIS 186 H 0.04 0.02 -0.30 -0.55 8.41 7.63 1whrA6 HIS 186 HA -0.09 0.00 0.35 -0.75 4.63 4.14 1whrA6 HIS 186 HB2 -0.04 0.12 0.07 -0.04 3.26 3.37 1whrA6 HIS 186 HB3 -0.07 0.04 0.01 -0.04 3.20 3.13 1whrA6 HIS 186 HD2 0.17 -0.06 -0.05 -0.04 6.97 6.98 1whrA6 HIS 186 HE1 0.02 0.07 0.03 -0.04 7.75 7.83 1whrA6 ARG 187 H -0.00 0.57 -0.15 -0.55 8.46 8.33 1whrA6 ARG 187 HA -0.27 -0.03 0.32 -0.75 4.34 3.60 1whrA6 ARG 187 HB2 -0.05 0.08 0.07 -0.04 1.90 1.95 1whrA6 ARG 187 HB3 -0.02 0.08 0.13 -0.04 1.80 1.95 1whrA6 ARG 187 HG2 0.04 -0.06 -0.14 -0.04 1.67 1.47 1whrA6 ARG 187 HG3 -0.20 -0.03 0.03 -0.04 1.67 1.44 1whrA6 ARG 187 HD2 0.09 0.07 -0.03 -0.04 3.22 3.31 1whrA6 ARG 187 HD3 0.01 0.07 0.01 -0.04 3.22 3.28 1whrA6 MET 188 H -0.04 0.49 -0.28 -0.55 8.47 8.10 1whrA6 MET 188 HA 0.11 0.02 0.41 -0.75 4.52 4.30 1whrA6 MET 188 HB2 0.02 -0.02 0.06 -0.04 2.15 2.16 1whrA6 MET 188 HB3 -0.09 0.13 0.17 -0.04 2.03 2.20 1whrA6 MET 188 HG2 -0.06 -0.02 -0.24 -0.04 2.63 2.27 1whrA6 MET 188 HG3 -0.02 -0.01 -0.02 -0.04 2.56 2.46 1whrA6 MET 188 HE3 -0.06 0.01 -0.07 -0.04 2.10 1.93 1whrA6 LEU 189 H -0.14 0.50 0.06 -0.55 8.37 8.24 1whrA6 LEU 189 HA -0.00 -0.02 0.34 -0.75 4.35 3.91 1whrA6 LEU 189 HB2 -0.11 0.07 0.20 -0.04 1.64 1.76 1whrA6 LEU 189 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.52 1whrA6 LEU 189 HG -0.34 0.22 0.02 -0.04 1.64 1.50 1whrA6 LEU 189 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1whrA6 LEU 189 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.67 1whrA6 LEU 190 H -0.17 0.61 -0.12 -0.55 8.37 8.14 1whrA6 LEU 190 HA -0.16 -0.03 0.38 -0.75 4.35 3.78 1whrA6 LEU 190 HB2 -0.35 -0.04 0.05 -0.04 1.64 1.27 1whrA6 LEU 190 HB3 -0.43 0.15 0.11 -0.04 1.64 1.43 1whrA6 LEU 190 HG -0.31 -0.02 -0.30 -0.04 1.64 0.98 1whrA6 LEU 190 HD13 -0.64 -0.01 -0.04 -0.04 0.93 0.19 1whrA6 LEU 190 HD23 -0.59 0.00 -0.05 -0.04 0.89 0.21 1whrA6 HIS 191 H -0.36 0.56 -0.05 -0.55 8.41 8.01 1whrA6 HIS 191 HA -0.05 -0.04 0.34 -0.75 4.63 4.12 1whrA6 HIS 191 HB2 -0.07 0.20 0.21 -0.04 3.26 3.57 1whrA6 HIS 191 HB3 -0.00 -0.08 0.03 -0.04 3.20 3.11 1whrA6 HIS 191 HD2 -0.50 -0.07 0.01 -0.04 6.97 6.37 1whrA6 HIS 191 HE1 -0.16 -0.01 -0.08 -0.04 7.75 7.46 1whrA6 ARG 192 H 0.05 0.51 -0.51 -0.55 8.46 7.95 1whrA6 ARG 192 HA 0.08 0.00 0.50 -0.75 4.34 4.17 1whrA6 ARG 192 HB2 -0.01 0.05 0.08 -0.04 1.90 1.98 1whrA6 ARG 192 HB3 0.10 0.06 0.08 -0.04 1.80 2.00 1whrA6 ARG 192 HG2 0.06 -0.06 -0.02 -0.04 1.67 1.62 1whrA6 ARG 192 HG3 0.08 -0.05 0.02 -0.04 1.67 1.68 1whrA6 ARG 192 HD2 -0.13 -0.02 -0.03 -0.04 3.22 3.00 1whrA6 ARG 192 HD3 -0.09 0.02 -0.03 -0.04 3.22 3.07 1whrA6 VAL 193 H 0.08 0.51 0.14 -0.55 8.24 8.42 1whrA6 VAL 193 HA 0.29 -0.03 0.41 -0.75 4.13 4.05 1whrA6 VAL 193 HB -0.01 0.07 0.20 -0.04 2.12 2.34 1whrA6 VAL 193 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 1whrA6 VAL 193 HG23 0.10 0.04 0.02 -0.04 0.95 1.07 1whrA6 ALA 194 H 0.09 0.60 -0.11 -0.55 8.40 8.43 1whrA6 ALA 194 HA 0.17 0.03 0.41 -0.75 4.34 4.19 1whrA6 ALA 194 HB3 0.11 0.04 -0.04 -0.04 1.41 1.48 1whrA6 ALA 195 H 0.16 0.48 -0.07 -0.55 8.40 8.43 1whrA6 ALA 195 HA 0.12 0.04 0.38 -0.75 4.34 4.12 1whrA6 ALA 195 HB3 0.11 0.04 0.15 -0.04 1.41 1.67 1whrA6 TYR 196 H 0.31 0.35 -0.62 -0.55 8.29 7.78 1whrA6 TYR 196 HA 0.07 -0.01 0.53 -0.75 4.56 4.40 1whrA6 TYR 196 HB2 0.13 0.06 0.12 -0.04 3.06 3.33 1whrA6 TYR 196 HB3 0.21 0.13 0.16 -0.04 2.98 3.44 1whrA6 TYR 196 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.02 1whrA6 TYR 196 HE2 0.01 -0.16 0.07 -0.04 6.85 6.74 1whrA6 PHE 197 H 0.51 0.43 0.10 -0.55 8.34 8.83 1whrA6 PHE 197 HA 0.11 0.07 0.50 -0.75 4.62 4.55 1whrA6 PHE 197 HB2 0.13 0.01 0.19 -0.04 3.15 3.45 1whrA6 PHE 197 HB3 0.10 -0.00 -0.01 -0.04 3.06 3.11 1whrA6 PHE 197 HD2 0.15 0.19 0.03 -0.04 7.28 7.62 1whrA6 PHE 197 HE2 0.10 -0.07 -0.00 -0.04 7.38 7.37 1whrA6 PHE 197 HZ 0.07 -0.10 -0.01 -0.04 7.32 7.24 1whrA6 GLY 198 H 0.18 0.36 -0.40 -0.55 8.43 8.02 1whrA6 GLY 198 HA2 0.06 0.03 0.18 -0.51 4.01 3.77 1whrA6 GLY 198 HA3 0.07 0.19 0.71 -0.51 4.01 4.46 1whrA6 MET 199 H 0.16 0.45 0.01 -0.55 8.47 8.54 1whrA6 MET 199 HA 0.09 0.16 0.92 -0.75 4.52 4.94 1whrA6 MET 199 HB2 0.13 0.04 -0.06 -0.04 2.15 2.22 1whrA6 MET 199 HB3 0.14 0.10 -0.02 -0.04 2.03 2.21 1whrA6 MET 199 HG2 0.20 0.04 -0.09 -0.04 2.63 2.74 1whrA6 MET 199 HG3 0.16 -0.14 0.10 -0.04 2.56 2.64 1whrA6 MET 199 HE3 0.12 0.03 -0.08 -0.04 2.10 2.13 1whrA6 ASP 200 H 0.08 0.17 0.13 -0.55 8.40 8.23 1whrA6 ASP 200 HA 0.07 0.14 0.77 -0.75 4.63 4.85 1whrA6 ASP 200 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.67 1whrA6 ASP 200 HB3 0.04 0.00 0.02 -0.04 2.70 2.72 1whrA6 HIS 201 H -0.03 0.14 0.18 -0.55 8.41 8.17 1whrA6 HIS 201 HA 0.10 0.31 0.95 -0.75 4.63 5.23 1whrA6 HIS 201 HB2 0.13 -0.03 -0.05 -0.04 3.26 3.26 1whrA6 HIS 201 HB3 0.13 -0.01 -0.12 -0.04 3.20 3.16 1whrA6 HIS 201 HD2 0.08 0.02 0.01 -0.04 6.97 7.04 1whrA6 HIS 201 HE1 0.03 -0.01 -0.20 -0.04 7.75 7.52 1whrA6 ASN 202 H 0.28 0.34 0.32 -0.55 8.53 8.92 1whrA6 ASN 202 HA -0.00 0.17 0.91 -0.75 4.76 5.09 1whrA6 ASN 202 HB2 0.12 0.03 0.06 -0.04 2.88 3.05 1whrA6 ASN 202 HB3 0.07 0.02 0.08 -0.04 2.79 2.92 1whrA6 ASN 202 HD21 0.02 -0.03 0.05 -0.04 7.03 7.02 1whrA6 ASN 202 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.65 1whrA6 VAL 203 H 0.08 0.17 0.18 -0.55 8.24 8.11 1whrA6 VAL 203 HA 0.14 0.24 0.96 -0.75 4.13 4.72 1whrA6 VAL 203 HB 0.08 0.06 0.08 -0.04 2.12 2.29 1whrA6 VAL 203 HG13 0.16 -0.00 -0.10 -0.04 0.97 0.99 1whrA6 VAL 203 HG23 0.04 -0.00 0.01 -0.04 0.95 0.96 1whrA6 ASP 204 H 0.06 0.29 0.19 -0.55 8.40 8.39 1whrA6 ASP 204 HA 0.03 0.23 0.71 -0.75 4.63 4.84 1whrA6 ASP 204 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 1whrA6 ASP 204 HB3 0.04 0.18 -0.01 -0.04 2.70 2.86 1whrA6 GLN 205 H 0.01 0.17 0.12 -0.55 8.47 8.23 1whrA6 GLN 205 HA 0.01 0.12 0.32 -0.75 4.36 4.05 1whrA6 GLN 205 HB2 0.00 0.05 0.14 -0.04 2.15 2.30 1whrA6 GLN 205 HB3 0.00 -0.10 0.13 -0.04 2.02 2.01 1whrA6 GLN 205 HG2 0.01 0.02 -0.27 -0.04 2.40 2.12 1whrA6 GLN 205 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 1whrA6 GLN 205 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1whrA6 GLN 205 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1whrA6 THR 206 H 0.01 -0.02 -0.25 -0.55 8.28 7.47 1whrA6 THR 206 HA 0.01 0.17 0.56 -0.75 4.39 4.38 1whrA6 THR 206 HB 0.01 0.05 0.07 -0.04 4.32 4.41 1whrA6 THR 206 HG23 0.01 0.02 0.00 -0.04 1.22 1.20 1whrA6 GLY 207 H 0.03 -0.09 -0.26 -0.55 8.43 7.56 1whrA6 GLY 207 HA2 0.05 -0.06 0.35 -0.51 4.01 3.84 1whrA6 GLY 207 HA3 0.04 0.20 0.57 -0.51 4.01 4.31 1whrA6 LYS 208 H 0.02 -0.03 -0.60 -0.55 8.42 7.26 1whrA6 LYS 208 HA 0.01 0.08 0.32 -0.75 4.32 3.98 1whrA6 LYS 208 HB2 0.01 -0.13 0.09 -0.04 1.87 1.80 1whrA6 LYS 208 HB3 0.01 0.01 -0.02 -0.04 1.79 1.76 1whrA6 LYS 208 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 1whrA6 LYS 208 HG3 0.01 -0.01 0.00 -0.04 1.46 1.41 1whrA6 LYS 208 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1whrA6 LYS 208 HD3 0.00 0.05 0.03 -0.04 1.68 1.71 1whrA6 LYS 208 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1whrA6 LYS 208 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1whrA6 ALA 209 H 0.02 -0.07 -0.12 -0.55 8.40 7.69 1whrA6 ALA 209 HA 0.01 0.17 0.76 -0.75 4.34 4.52 1whrA6 ALA 209 HB3 0.04 0.05 -0.22 -0.04 1.41 1.23 1whrA6 VAL 210 H 0.03 0.16 0.15 -0.55 8.24 8.02 1whrA6 VAL 210 HA 0.12 0.32 1.09 -0.75 4.13 4.91 1whrA6 VAL 210 HB 0.16 -0.01 0.08 -0.04 2.12 2.31 1whrA6 VAL 210 HG13 -0.04 0.00 -0.23 -0.04 0.97 0.66 1whrA6 VAL 210 HG23 -0.16 -0.02 -0.02 -0.04 0.95 0.71 1whrA6 ILE 211 H 0.18 0.58 0.30 -0.55 8.25 8.76 1whrA6 ILE 211 HA 0.14 0.23 1.17 -0.75 4.18 4.96 1whrA6 ILE 211 HB 0.12 -0.05 0.01 -0.04 1.89 1.93 1whrA6 ILE 211 HG12 0.04 -0.00 -0.13 -0.04 1.49 1.35 1whrA6 ILE 211 HG13 0.07 -0.08 -0.50 -0.04 1.21 0.66 1whrA6 ILE 211 HG23 0.15 0.06 -0.18 -0.04 0.93 0.92 1whrA6 ILE 211 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.67 1whrA6 ILE 212 H 0.12 0.62 0.38 -0.55 8.25 8.82 1whrA6 ILE 212 HA 0.15 0.27 1.10 -0.75 4.18 4.95 1whrA6 ILE 212 HB 0.11 0.12 0.07 -0.04 1.89 2.16 1whrA6 ILE 212 HG12 0.11 -0.03 0.06 -0.04 1.49 1.59 1whrA6 ILE 212 HG13 -0.19 0.01 -0.15 -0.04 1.21 0.84 1whrA6 ILE 212 HG23 0.17 -0.04 -0.23 -0.04 0.93 0.79 1whrA6 ILE 212 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1whrA6 ASN 213 H 0.09 0.25 0.23 -0.55 8.53 8.55 1whrA6 ASN 213 HA -0.09 0.28 1.07 -0.75 4.76 5.26 1whrA6 ASN 213 HB2 -0.53 0.06 0.14 -0.04 2.88 2.51 1whrA6 ASN 213 HB3 -0.49 -0.06 -0.05 -0.04 2.79 2.14 1whrA6 ASN 213 HD21 -0.12 0.12 -0.10 -0.04 7.03 6.90 1whrA6 ASN 213 HD22 0.00 -0.07 -0.10 -0.04 7.74 7.54 1whrA6 LYS 214 H -0.18 0.36 0.26 -0.55 8.42 8.30 1whrA6 LYS 214 HA 0.02 0.10 0.80 -0.75 4.32 4.49 1whrA6 LYS 214 HB2 -0.21 0.11 0.12 -0.04 1.87 1.84 1whrA6 LYS 214 HB3 -0.14 -0.07 0.25 -0.04 1.79 1.79 1whrA6 LYS 214 HG2 -0.17 0.01 0.00 -0.04 1.46 1.26 1whrA6 LYS 214 HG3 -0.11 -0.06 -0.14 -0.04 1.46 1.12 1whrA6 LYS 214 HD2 -0.23 0.06 0.03 -0.04 1.69 1.51 1whrA6 LYS 214 HD3 -0.37 -0.15 -0.05 -0.04 1.68 1.07 1whrA6 LYS 214 HE2 -0.94 0.05 -0.15 -0.04 2.99 1.91 1whrA6 LYS 214 HE3 -0.70 -0.00 -0.02 -0.04 2.99 2.22 1whrA6 THR 215 H 0.02 0.27 0.21 -0.55 8.28 8.23 1whrA6 THR 215 HA -0.02 0.18 1.00 -0.75 4.39 4.80 1whrA6 THR 215 HB 0.01 -0.09 0.07 -0.04 4.32 4.27 1whrA6 THR 215 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.97 1whrA6 SER 216 H -0.01 0.15 0.17 -0.55 8.46 8.22 1whrA6 SER 216 HA -0.01 0.15 0.37 -0.75 4.49 4.25 1whrA6 SER 216 HB2 -0.00 0.04 0.03 -0.04 3.95 3.97 1whrA6 SER 216 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 1whrA6 ASN 217 H 0.01 -0.03 -0.15 -0.55 8.53 7.82 1whrA6 ASN 217 HA 0.01 -0.02 0.31 -0.75 4.76 4.30 1whrA6 ASN 217 HB2 0.02 -0.08 0.04 -0.04 2.88 2.81 1whrA6 ASN 217 HB3 0.02 0.08 -0.01 -0.04 2.79 2.83 1whrA6 ASN 217 HD21 0.00 0.06 0.07 -0.04 7.03 7.13 1whrA6 ASN 217 HD22 0.00 -0.04 0.03 -0.04 7.74 7.70 1whrA6 THR 218 H 0.03 0.14 -0.61 -0.55 8.28 7.30 1whrA6 THR 218 HA 0.09 0.08 0.53 -0.75 4.39 4.33 1whrA6 THR 218 HB 0.06 -0.01 0.10 -0.04 4.32 4.44 1whrA6 THR 218 HG23 0.17 -0.06 -0.37 -0.04 1.22 0.93 1whrA6 ARG 219 H 0.08 0.56 0.45 -0.55 8.46 9.00 1whrA6 ARG 219 HA 0.06 0.10 0.82 -0.75 4.34 4.57 1whrA6 ARG 219 HB2 0.01 -0.11 0.13 -0.04 1.90 1.90 1whrA6 ARG 219 HB3 0.02 0.07 -0.06 -0.04 1.80 1.79 1whrA6 ARG 219 HG2 -0.01 -0.09 0.01 -0.04 1.67 1.55 1whrA6 ARG 219 HG3 0.01 0.14 0.17 -0.04 1.67 1.94 1whrA6 ARG 219 HD2 -0.06 -0.08 -0.09 -0.04 3.22 2.95 1whrA6 ARG 219 HD3 -0.03 0.13 -0.56 -0.04 3.22 2.71 1whrA6 ILE 220 H 0.05 0.07 0.15 -0.55 8.25 7.97 1whrA6 ILE 220 HA 0.08 0.06 0.53 -0.75 4.18 4.10 1whrA6 ILE 220 HB 0.03 -0.03 0.12 -0.04 1.89 1.98 1whrA6 ILE 220 HG12 0.15 -0.01 0.01 -0.04 1.49 1.60 1whrA6 ILE 220 HG13 0.09 -0.00 0.06 -0.04 1.21 1.32 1whrA6 ILE 220 HG23 0.05 0.03 -0.07 -0.04 0.93 0.90 1whrA6 ILE 220 HD13 0.06 -0.01 0.01 -0.04 0.88 0.89 1whrA6 PRO 221 HA -0.14 0.14 0.39 -0.51 4.44 4.32 1whrA6 PRO 221 HB2 0.16 -0.09 0.06 -0.04 2.28 2.36 1whrA6 PRO 221 HB3 -0.07 0.09 0.07 -0.04 2.02 2.07 1whrA6 PRO 221 HG2 -0.06 -0.05 -0.19 -0.04 2.03 1.69 1whrA6 PRO 221 HG3 -0.60 0.00 0.01 -0.04 2.03 1.40 1whrA6 PRO 221 HD2 -0.09 0.01 0.16 -0.04 3.68 3.72 1whrA6 PRO 221 HD3 -0.98 0.25 0.23 -0.04 3.65 3.10 1whrA6 GLU 222 H 0.05 0.09 0.15 -0.55 8.60 8.34 1whrA6 GLU 222 HA 0.03 0.16 0.52 -0.75 4.29 4.25 1whrA6 GLU 222 HB2 0.10 -0.07 0.17 -0.04 2.09 2.25 1whrA6 GLU 222 HB3 0.06 0.00 -0.00 -0.04 1.99 2.01 1whrA6 GLU 222 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1whrA6 GLU 222 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1whrA6 GLN 223 H 0.17 0.10 0.03 -0.55 8.47 8.22 1whrA6 GLN 223 HA 0.06 0.17 0.78 -0.75 4.36 4.62 1whrA6 GLN 223 HB2 0.30 -0.06 -0.01 -0.04 2.15 2.34 1whrA6 GLN 223 HB3 0.10 0.03 -0.07 -0.04 2.02 2.05 1whrA6 GLN 223 HG2 0.07 0.01 0.00 -0.04 2.40 2.45 1whrA6 GLN 223 HG3 0.10 0.05 -0.43 -0.04 2.39 2.06 1whrA6 GLN 223 HE21 0.07 0.03 -0.07 -0.04 6.97 6.96 1whrA6 GLN 223 HE22 0.07 -0.01 -0.05 -0.04 7.69 7.67 1whrA6 ARG 224 H -0.02 0.12 0.07 -0.55 8.46 8.07 1whrA6 ARG 224 HA 0.14 0.22 0.48 -0.75 4.34 4.42 1whrA6 ARG 224 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 1whrA6 ARG 224 HB3 0.06 -0.18 0.19 -0.04 1.80 1.83 1whrA6 ARG 224 HG2 0.06 0.06 -0.06 -0.04 1.67 1.69 1whrA6 ARG 224 HG3 0.05 0.05 0.01 -0.04 1.67 1.73 1whrA6 ARG 224 HD2 0.10 -0.02 0.01 -0.04 3.22 3.27 1whrA6 ARG 224 HD3 0.18 0.01 0.01 -0.04 3.22 3.38 1whrA6 PHE 225 H 0.28 0.18 0.14 -0.55 8.34 8.39 1whrA6 PHE 225 HA -0.22 0.20 0.50 -0.75 4.62 4.34 1whrA6 PHE 225 HB2 -0.03 -0.02 0.12 -0.04 3.15 3.18 1whrA6 PHE 225 HB3 -0.03 0.06 -0.04 -0.04 3.06 3.01 1whrA6 PHE 225 HD2 -0.00 -0.06 -0.06 -0.04 7.28 7.11 1whrA6 PHE 225 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 1whrA6 PHE 225 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 1whrA6 SER 226 H 0.03 0.08 -0.02 -0.55 8.46 8.00 1whrA6 SER 226 HA 0.01 0.17 0.40 -0.75 4.49 4.32 1whrA6 SER 226 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 1whrA6 SER 226 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 1whrA6 GLU 227 H -0.17 0.00 -0.54 -0.55 8.60 7.35 1whrA6 GLU 227 HA -0.03 0.12 0.35 -0.75 4.29 3.98 1whrA6 GLU 227 HB2 -0.21 0.10 -0.06 -0.04 2.09 1.89 1whrA6 GLU 227 HB3 -0.02 0.09 0.02 -0.04 1.99 2.04 1whrA6 GLU 227 HG2 -0.03 -0.10 -0.02 -0.04 2.34 2.15 1whrA6 GLU 227 HG3 -0.01 -0.07 0.07 -0.04 2.34 2.29 1whrA6 HIS 228 H -0.30 0.17 -0.79 -0.55 8.41 6.95 1whrA6 HIS 228 HA -0.01 0.12 0.53 -0.75 4.63 4.52 1whrA6 HIS 228 HB2 -0.10 0.13 0.01 -0.04 3.26 3.26 1whrA6 HIS 228 HB3 -0.11 -0.04 0.03 -0.04 3.20 3.04 1whrA6 HIS 228 HD2 -0.48 -0.06 0.01 -0.04 6.97 6.40 1whrA6 HIS 228 HE1 -0.02 -0.11 -0.15 -0.04 7.75 7.43 1whrA6 ILE 229 H 0.02 0.18 -0.34 -0.55 8.25 7.56 1whrA6 ILE 229 HA 0.03 0.22 0.76 -0.75 4.18 4.44 1whrA6 ILE 229 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 1whrA6 ILE 229 HG12 0.03 -0.03 -0.03 -0.04 1.49 1.42 1whrA6 ILE 229 HG13 0.02 0.04 0.03 -0.04 1.21 1.26 1whrA6 ILE 229 HG23 0.02 0.04 -0.20 -0.04 0.93 0.76 1whrA6 ILE 229 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1whrA6 LYS 230 H 0.02 0.11 -0.41 -0.55 8.42 7.58 1whrA6 LYS 230 HA 0.02 -0.06 0.38 -0.75 4.32 3.90 1whrA6 LYS 230 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1whrA6 LYS 230 HB3 0.02 -0.00 0.06 -0.04 1.79 1.83 1whrA6 LYS 230 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.35 1whrA6 LYS 230 HG3 0.01 -0.08 -0.03 -0.04 1.46 1.32 1whrA6 LYS 230 HD2 0.02 0.34 -0.32 -0.04 1.69 1.69 1whrA6 LYS 230 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.54 1whrA6 LYS 230 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1whrA6 LYS 230 HE3 0.02 0.01 -0.09 -0.04 2.99 2.88 1whrA6 ASP 231 H 0.02 0.05 0.20 -0.55 8.40 8.12 1whrA6 ASP 231 HA 0.01 0.10 0.48 -0.75 4.63 4.47 1whrA6 ASP 231 HB2 0.02 0.08 0.13 -0.04 2.71 2.89 1whrA6 ASP 231 HB3 0.02 0.06 -0.06 -0.04 2.70 2.68 1whrA6 GLU 232 H 0.01 0.08 0.13 -0.55 8.60 8.27 1whrA6 GLU 232 HA 0.01 0.15 0.50 -0.75 4.29 4.20 1whrA6 GLU 232 HB2 0.01 0.04 0.10 -0.04 2.09 2.19 1whrA6 GLU 232 HB3 0.01 -0.08 0.17 -0.04 1.99 2.05 1whrA6 GLU 232 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.05 1whrA6 GLU 232 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1whrA6 LYS 233 H 0.01 0.04 0.05 -0.55 8.42 7.97 1whrA6 LYS 233 HA 0.01 0.17 0.81 -0.75 4.32 4.56 1whrA6 LYS 233 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1whrA6 LYS 233 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 1whrA6 LYS 233 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 1whrA6 LYS 233 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1whrA6 LYS 233 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1whrA6 LYS 233 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1whrA6 LYS 233 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1whrA6 LYS 233 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 1whrA6 ASN 234 H 0.02 0.23 0.03 -0.55 8.53 8.27 1whrA6 ASN 234 HA 0.03 -0.00 0.43 -0.75 4.76 4.47 1whrA6 ASN 234 HB2 0.03 0.11 0.06 -0.04 2.88 3.03 1whrA6 ASN 234 HB3 0.03 0.04 -0.34 -0.04 2.79 2.47 1whrA6 ASN 234 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1whrA6 ASN 234 HD22 0.04 -0.03 -0.12 -0.04 7.74 7.59 1whrA6 THR 235 H 0.06 0.18 0.13 -0.55 8.28 8.09 1whrA6 THR 235 HA 0.06 0.22 0.96 -0.75 4.39 4.87 1whrA6 THR 235 HB 0.03 0.01 -0.04 -0.04 4.32 4.28 1whrA6 THR 235 HG23 0.11 0.00 0.01 -0.04 1.22 1.31 1whrA6 GLU 236 H 0.12 0.25 0.11 -0.55 8.60 8.53 1whrA6 GLU 236 HA 0.18 0.13 0.84 -0.75 4.29 4.69 1whrA6 GLU 236 HB2 0.11 0.04 -0.22 -0.04 2.09 1.98 1whrA6 GLU 236 HB3 0.15 0.01 0.07 -0.04 1.99 2.19 1whrA6 GLU 236 HG2 0.31 -0.08 -0.13 -0.04 2.34 2.40 1whrA6 GLU 236 HG3 0.13 0.04 0.02 -0.04 2.34 2.48 1whrA6 PHE 237 H 0.17 0.24 0.02 -0.55 8.34 8.22 1whrA6 PHE 237 HA -0.13 0.03 0.49 -0.75 4.62 4.26 1whrA6 PHE 237 HB2 -0.09 0.02 0.10 -0.04 3.15 3.14 1whrA6 PHE 237 HB3 -0.03 0.11 -0.35 -0.04 3.06 2.75 1whrA6 PHE 237 HD2 -0.02 -0.04 -0.16 -0.04 7.28 7.02 1whrA6 PHE 237 HE2 -0.00 0.01 -0.05 -0.04 7.38 7.29 1whrA6 PHE 237 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1whrA6 GLN 238 H -0.34 0.19 0.12 -0.55 8.47 7.89 1whrA6 GLN 238 HA -0.11 0.04 0.32 -0.75 4.36 3.86 1whrA6 GLN 238 HB2 -0.41 -0.03 -0.27 -0.04 2.15 1.40 1whrA6 GLN 238 HB3 -0.57 0.17 0.30 -0.04 2.02 1.87 1whrA6 GLN 238 HG2 -0.10 -0.05 0.19 -0.04 2.40 2.39 1whrA6 GLN 238 HG3 -0.09 0.01 0.08 -0.04 2.39 2.34 1whrA6 GLN 238 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.92 1whrA6 GLN 238 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 1whrA6 GLN 239 H 0.42 0.03 -0.27 -0.55 8.47 8.11 1whrA6 GLN 239 HA 0.01 0.18 0.58 -0.75 4.36 4.38 1whrA6 GLN 239 HB2 0.10 -0.03 -0.01 -0.04 2.15 2.17 1whrA6 GLN 239 HB3 0.16 -0.01 0.10 -0.04 2.02 2.23 1whrA6 GLN 239 HG2 -0.01 0.00 -0.01 -0.04 2.40 2.34 1whrA6 GLN 239 HG3 -0.04 0.05 -0.13 -0.04 2.39 2.22 1whrA6 GLN 239 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 1whrA6 GLN 239 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1whrA6 ARG 240 H 0.03 0.40 0.07 -0.55 8.46 8.41 1whrA6 ARG 240 HA 0.02 0.04 0.24 -0.75 4.34 3.89 1whrA6 ARG 240 HB2 -0.03 0.03 0.17 -0.04 1.90 2.03 1whrA6 ARG 240 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 1whrA6 ARG 240 HG2 -0.05 -0.13 -0.57 -0.04 1.67 0.88 1whrA6 ARG 240 HG3 -0.12 0.18 0.03 -0.04 1.67 1.72 1whrA6 ARG 240 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.10 1whrA6 ARG 240 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.05 1whrA6 PHE 241 H 0.28 -0.02 -0.54 -0.55 8.34 7.51 1whrA6 PHE 241 HA -0.01 0.14 0.44 -0.75 4.62 4.43 1whrA6 PHE 241 HB2 -0.02 -0.09 0.06 -0.04 3.15 3.06 1whrA6 PHE 241 HB3 -0.01 0.05 0.06 -0.04 3.06 3.12 1whrA6 PHE 241 HD2 -0.02 -0.07 -0.14 -0.04 7.28 7.02 1whrA6 PHE 241 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.26 1whrA6 PHE 241 HZ 0.02 0.04 -0.06 -0.04 7.32 7.28 1whrA6 ILE 242 H -0.04 0.49 0.28 -0.55 8.25 8.42 1whrA6 ILE 242 HA 0.04 0.02 0.45 -0.75 4.18 3.93 1whrA6 ILE 242 HB 0.04 0.15 -0.20 -0.04 1.89 1.84 1whrA6 ILE 242 HG12 0.02 -0.02 0.12 -0.04 1.49 1.56 1whrA6 ILE 242 HG13 0.02 -0.03 -0.02 -0.04 1.21 1.14 1whrA6 ILE 242 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.64 1whrA6 ILE 242 HD13 0.00 0.00 -0.31 -0.04 0.88 0.53 1whrA6 LEU 243 H 0.01 0.27 0.19 -0.55 8.37 8.29 1whrA6 LEU 243 HA -0.01 0.09 0.48 -0.75 4.35 4.16 1whrA6 LEU 243 HB2 -0.02 0.05 0.08 -0.04 1.64 1.70 1whrA6 LEU 243 HB3 -0.03 0.13 0.13 -0.04 1.64 1.83 1whrA6 LEU 243 HG -0.02 0.05 -0.13 -0.04 1.64 1.50 1whrA6 LEU 243 HD13 -0.05 0.04 -0.30 -0.04 0.93 0.57 1whrA6 LEU 243 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1whrA6 SER 244 H -0.01 0.22 0.18 -0.55 8.46 8.31 1whrA6 SER 244 HA -0.00 0.18 0.96 -0.75 4.49 4.87 1whrA6 SER 244 HB2 -0.00 -0.00 0.00 -0.04 3.95 3.91 1whrA6 SER 244 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.85 1whrA6 GLY 245 H -0.00 0.15 0.04 -0.55 8.43 8.07 1whrA6 GLY 245 HA2 -0.00 0.22 0.93 -0.51 4.01 4.65 1whrA6 GLY 245 HA3 -0.00 0.02 0.36 -0.51 4.01 3.88 1whrA6 PRO 246 HA 0.00 0.09 0.39 -0.51 4.44 4.41 1whrA6 PRO 246 HB2 0.00 -0.10 0.10 -0.04 2.28 2.25 1whrA6 PRO 246 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1whrA6 PRO 246 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 1whrA6 PRO 246 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 1whrA6 PRO 246 HD2 -0.00 0.21 0.08 -0.04 3.68 3.94 1whrA6 PRO 246 HD3 -0.00 0.05 -0.21 -0.04 3.65 3.45 1whrA6 SER 247 H 0.00 0.10 0.04 -0.55 8.46 8.06 1whrA6 SER 247 HA 0.01 0.28 0.81 -0.75 4.49 4.84 1whrA6 SER 247 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 1whrA6 SER 247 HB3 0.01 -0.04 0.14 -0.04 3.93 3.99 1whrA6 SER 248 H 0.01 0.11 -0.31 -0.55 8.46 7.73 1whrA6 SER 248 HA 0.01 -0.06 0.38 -0.75 4.49 4.08 1whrA6 SER 248 HB2 0.02 0.07 0.05 -0.04 3.95 4.05 1whrA6 SER 248 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 1whrA6 GLY 249 H 0.02 0.03 0.14 -0.55 8.43 8.08 1whrA6 GLY 249 HA2 0.07 0.06 0.29 -0.51 4.01 3.92 1whrA6 GLY 249 HA3 0.04 0.21 0.24 -0.51 4.01 3.99