============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 1 0.840 12.068 -1.776 -21.622 -99.200 -91.000 PHE 15 1.000 -1.135 0.475 -47.132 -99.200 -91.000 TYR 27 0.840 5.873 10.160 -35.787 -99.200 -91.000 TYR 49 0.840 -10.317 -4.593 -33.256 -99.200 -91.000 TYR 59 0.840 4.610 3.546 -49.664 -99.200 -91.000 TYR 70 0.840 12.642 6.557 -40.135 -99.200 -91.000 PHE 79 1.000 -7.568 -1.600 -35.898 -99.200 -91.000 TYR 91 0.840 -0.520 -4.950 -24.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1nA12 TYR 143 HA 0.01 -0.02 0.22 -0.75 4.56 4.00 1d1nA12 TYR 143 HB2 0.00 -0.03 0.08 -0.04 3.06 3.07 1d1nA12 TYR 143 HB3 0.00 -0.03 0.03 -0.04 2.98 2.95 1d1nA12 TYR 143 HD2 0.00 0.00 -0.00 -0.04 7.15 7.11 1d1nA12 TYR 143 HE2 0.01 0.00 -0.01 -0.04 6.85 6.80 1d1nA12 GLU 144 H 0.15 0.13 0.10 -0.55 8.60 8.43 1d1nA12 GLU 144 HA 0.08 0.00 0.35 -0.75 4.29 3.97 1d1nA12 GLU 144 HB2 0.06 0.22 -0.02 -0.04 2.09 2.31 1d1nA12 GLU 144 HB3 0.06 -0.14 0.16 -0.04 1.99 2.02 1d1nA12 GLU 144 HG2 0.04 0.05 -0.23 -0.04 2.34 2.16 1d1nA12 GLU 144 HG3 0.03 0.02 -0.08 -0.04 2.34 2.26 1d1nA12 GLU 145 H 0.07 0.12 0.09 -0.55 8.60 8.33 1d1nA12 GLU 145 HA 0.09 0.26 0.69 -0.75 4.29 4.57 1d1nA12 GLU 145 HB2 0.06 -0.06 0.11 -0.04 2.09 2.16 1d1nA12 GLU 145 HB3 0.08 0.01 0.19 -0.04 1.99 2.24 1d1nA12 GLU 145 HG2 0.06 -0.01 -0.05 -0.04 2.34 2.29 1d1nA12 GLU 145 HG3 0.04 0.10 -0.28 -0.04 2.34 2.16 1d1nA12 LYS 146 H 0.15 0.33 -0.61 -0.55 8.42 7.73 1d1nA12 LYS 146 HA 0.07 0.06 0.47 -0.75 4.32 4.16 1d1nA12 LYS 146 HB2 0.03 0.12 0.10 -0.04 1.87 2.08 1d1nA12 LYS 146 HB3 0.03 0.10 0.10 -0.04 1.79 1.97 1d1nA12 LYS 146 HG2 0.01 -0.11 0.14 -0.04 1.46 1.46 1d1nA12 LYS 146 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 1d1nA12 LYS 146 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1d1nA12 LYS 146 HD3 -0.04 0.04 0.04 -0.04 1.68 1.68 1d1nA12 LYS 146 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1d1nA12 LYS 146 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1d1nA12 VAL 147 H 0.05 0.08 0.16 -0.55 8.24 7.98 1d1nA12 VAL 147 HA 0.11 0.09 0.51 -0.75 4.13 4.10 1d1nA12 VAL 147 HB 0.04 -0.03 0.10 -0.04 2.12 2.20 1d1nA12 VAL 147 HG13 0.06 -0.00 0.05 -0.04 0.97 1.04 1d1nA12 VAL 147 HG23 0.04 0.03 0.08 -0.04 0.95 1.06 1d1nA12 ILE 148 H 0.10 0.60 0.38 -0.55 8.25 8.79 1d1nA12 ILE 148 HA 0.14 0.19 0.93 -0.75 4.18 4.69 1d1nA12 ILE 148 HB 0.04 -0.08 0.09 -0.04 1.89 1.90 1d1nA12 ILE 148 HG12 -0.01 -0.05 -0.47 -0.04 1.49 0.92 1d1nA12 ILE 148 HG13 0.05 0.13 -0.63 -0.04 1.21 0.72 1d1nA12 ILE 148 HG23 0.08 0.02 -0.29 -0.04 0.93 0.70 1d1nA12 ILE 148 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 1d1nA12 GLY 149 H 0.07 0.21 0.08 -0.55 8.43 8.25 1d1nA12 GLY 149 HA2 0.04 -0.06 0.07 -0.51 4.01 3.55 1d1nA12 GLY 149 HA3 0.04 0.29 0.25 -0.51 4.01 4.07 1d1nA12 GLN 150 H 0.04 0.04 -0.00 -0.55 8.47 8.01 1d1nA12 GLN 150 HA 0.06 0.09 0.89 -0.75 4.36 4.64 1d1nA12 GLN 150 HB2 0.04 -0.12 0.10 -0.04 2.15 2.14 1d1nA12 GLN 150 HB3 0.05 0.08 -0.07 -0.04 2.02 2.04 1d1nA12 GLN 150 HG2 0.05 -0.04 0.20 -0.04 2.40 2.57 1d1nA12 GLN 150 HG3 0.04 -0.03 0.02 -0.04 2.39 2.38 1d1nA12 GLN 150 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.88 1d1nA12 GLN 150 HE22 0.03 0.04 -0.04 -0.04 7.69 7.67 1d1nA12 ALA 151 H 0.06 0.71 0.24 -0.55 8.40 8.86 1d1nA12 ALA 151 HA 0.09 0.21 0.79 -0.75 4.34 4.68 1d1nA12 ALA 151 HB3 0.06 -0.06 -0.56 -0.04 1.41 0.82 1d1nA12 GLU 152 H 0.16 0.79 0.27 -0.55 8.60 9.27 1d1nA12 GLU 152 HA 0.08 0.01 1.14 -0.75 4.29 4.77 1d1nA12 GLU 152 HB2 0.13 0.02 0.14 -0.04 2.09 2.34 1d1nA12 GLU 152 HB3 0.06 0.13 -0.02 -0.04 1.99 2.12 1d1nA12 GLU 152 HG2 0.04 0.04 -0.02 -0.04 2.34 2.35 1d1nA12 GLU 152 HG3 0.06 0.00 -0.04 -0.04 2.34 2.33 1d1nA12 VAL 153 H 0.08 0.43 0.37 -0.55 8.24 8.56 1d1nA12 VAL 153 HA 0.08 0.17 0.60 -0.75 4.13 4.22 1d1nA12 VAL 153 HB 0.09 0.05 0.13 -0.04 2.12 2.34 1d1nA12 VAL 153 HG13 0.03 -0.05 -0.34 -0.04 0.97 0.58 1d1nA12 VAL 153 HG23 0.03 -0.06 -0.10 -0.04 0.95 0.78 1d1nA12 ARG 154 H 0.07 0.80 0.19 -0.55 8.46 8.97 1d1nA12 ARG 154 HA 0.04 0.20 0.72 -0.75 4.34 4.55 1d1nA12 ARG 154 HB2 0.07 -0.13 0.17 -0.04 1.90 1.97 1d1nA12 ARG 154 HB3 0.05 0.04 0.05 -0.04 1.80 1.90 1d1nA12 ARG 154 HG2 0.09 -0.04 -0.53 -0.04 1.67 1.15 1d1nA12 ARG 154 HG3 0.08 -0.03 -0.08 -0.04 1.67 1.60 1d1nA12 ARG 154 HD2 0.20 -0.06 -0.15 -0.04 3.22 3.17 1d1nA12 ARG 154 HD3 0.10 0.04 -0.04 -0.04 3.22 3.28 1d1nA12 GLN 155 H 0.07 0.16 0.30 -0.55 8.47 8.45 1d1nA12 GLN 155 HA 0.01 -0.04 0.56 -0.75 4.36 4.14 1d1nA12 GLN 155 HB2 0.03 0.04 -0.24 -0.04 2.15 1.94 1d1nA12 GLN 155 HB3 0.04 0.05 0.15 -0.04 2.02 2.21 1d1nA12 GLN 155 HG2 -0.03 -0.02 0.17 -0.04 2.40 2.48 1d1nA12 GLN 155 HG3 -0.01 0.03 0.27 -0.04 2.39 2.64 1d1nA12 GLN 155 HE21 -0.02 0.03 0.06 -0.04 6.97 7.00 1d1nA12 GLN 155 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 1d1nA12 THR 156 H 0.03 0.30 0.28 -0.55 8.28 8.34 1d1nA12 THR 156 HA 0.17 0.37 0.64 -0.75 4.39 4.81 1d1nA12 THR 156 HB -0.04 0.25 -0.07 -0.04 4.32 4.43 1d1nA12 THR 156 HG23 -0.15 0.08 -0.28 -0.04 1.22 0.84 1d1nA12 PHE 157 H 0.28 0.15 -0.71 -0.55 8.34 7.50 1d1nA12 PHE 157 HA -0.01 0.26 0.81 -0.75 4.62 4.93 1d1nA12 PHE 157 HB2 0.01 -0.26 0.16 -0.04 3.15 3.02 1d1nA12 PHE 157 HB3 0.01 -0.05 0.10 -0.04 3.06 3.08 1d1nA12 PHE 157 HD2 0.02 -0.08 -0.24 -0.04 7.28 6.94 1d1nA12 PHE 157 HE2 0.07 0.00 -0.09 -0.04 7.38 7.32 1d1nA12 PHE 157 HZ 0.19 0.02 -0.09 -0.04 7.32 7.40 1d1nA12 LYS 158 H 0.01 0.27 -0.24 -0.55 8.42 7.91 1d1nA12 LYS 158 HA 0.02 0.52 0.81 -0.75 4.32 4.92 1d1nA12 LYS 158 HB2 -0.03 -0.11 0.05 -0.04 1.87 1.73 1d1nA12 LYS 158 HB3 -0.03 -0.01 0.16 -0.04 1.79 1.88 1d1nA12 LYS 158 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 1d1nA12 LYS 158 HG3 -0.02 0.06 0.02 -0.04 1.46 1.47 1d1nA12 LYS 158 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.55 1d1nA12 LYS 158 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1d1nA12 LYS 158 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 1d1nA12 LYS 158 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.91 1d1nA12 VAL 159 H 0.06 0.47 -0.29 -0.55 8.24 7.94 1d1nA12 VAL 159 HA -0.01 0.17 0.59 -0.75 4.13 4.13 1d1nA12 VAL 159 HB 0.07 -0.17 0.07 -0.04 2.12 2.05 1d1nA12 VAL 159 HG13 0.02 0.03 -0.03 -0.04 0.97 0.94 1d1nA12 VAL 159 HG23 -0.00 0.03 -0.13 -0.04 0.95 0.81 1d1nA12 SER 160 H 0.00 0.17 0.08 -0.55 8.46 8.17 1d1nA12 SER 160 HA 0.01 0.24 0.63 -0.75 4.49 4.62 1d1nA12 SER 160 HB2 0.00 0.05 0.16 -0.04 3.95 4.12 1d1nA12 SER 160 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1d1nA12 LYS 161 H 0.02 -0.14 -0.81 -0.55 8.42 6.95 1d1nA12 LYS 161 HA 0.02 0.20 0.59 -0.75 4.32 4.37 1d1nA12 LYS 161 HB2 0.02 -0.12 -0.25 -0.04 1.87 1.48 1d1nA12 LYS 161 HB3 0.02 0.00 -0.12 -0.04 1.79 1.65 1d1nA12 LYS 161 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 1d1nA12 LYS 161 HG3 0.01 0.16 0.07 -0.04 1.46 1.66 1d1nA12 LYS 161 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1d1nA12 LYS 161 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1d1nA12 LYS 161 HE2 0.01 0.05 -0.09 -0.04 2.99 2.91 1d1nA12 LYS 161 HE3 0.01 -0.07 -0.08 -0.04 2.99 2.81 1d1nA12 VAL 162 H 0.05 -0.16 -0.09 -0.55 8.24 7.49 1d1nA12 VAL 162 HA 0.04 0.26 0.85 -0.75 4.13 4.52 1d1nA12 VAL 162 HB 0.14 -0.09 0.20 -0.04 2.12 2.32 1d1nA12 VAL 162 HG13 0.07 0.01 -0.00 -0.04 0.97 1.01 1d1nA12 VAL 162 HG23 0.10 0.02 -0.07 -0.04 0.95 0.96 1d1nA12 GLY 163 H 0.09 0.06 0.10 -0.55 8.43 8.14 1d1nA12 GLY 163 HA2 0.03 0.24 0.58 -0.51 4.01 4.35 1d1nA12 GLY 163 HA3 0.03 -0.08 0.38 -0.51 4.01 3.84 1d1nA12 THR 164 H 0.04 0.06 0.10 -0.55 8.28 7.94 1d1nA12 THR 164 HA 0.07 0.08 -0.06 -0.75 4.39 3.72 1d1nA12 THR 164 HB -0.02 -0.07 0.13 -0.04 4.32 4.32 1d1nA12 THR 164 HG23 -0.04 0.06 -0.05 -0.04 1.22 1.14 1d1nA12 ILE 165 H 0.06 0.18 0.09 -0.55 8.25 8.03 1d1nA12 ILE 165 HA -0.07 0.01 -0.08 -0.75 4.18 3.28 1d1nA12 ILE 165 HB -0.45 -0.05 0.12 -0.04 1.89 1.47 1d1nA12 ILE 165 HG12 -0.09 -0.11 0.02 -0.04 1.49 1.27 1d1nA12 ILE 165 HG13 -0.24 0.09 -0.03 -0.04 1.21 0.99 1d1nA12 ILE 165 HG23 -0.96 0.02 -0.24 -0.04 0.93 -0.30 1d1nA12 ILE 165 HD13 -0.12 0.03 -0.13 -0.04 0.88 0.62 1d1nA12 ALA 166 H 0.01 0.40 0.17 -0.55 8.40 8.44 1d1nA12 ALA 166 HA 0.05 0.14 1.07 -0.75 4.34 4.85 1d1nA12 ALA 166 HB3 0.04 -0.04 0.21 -0.04 1.41 1.58 1d1nA12 GLY 167 H 0.08 0.45 0.39 -0.55 8.43 8.80 1d1nA12 GLY 167 HA2 0.02 0.01 0.56 -0.51 4.01 4.09 1d1nA12 GLY 167 HA3 0.06 0.11 0.52 -0.51 4.01 4.19 1d1nA12 CYS 168 H 0.05 0.17 0.13 -0.55 8.50 8.31 1d1nA12 CYS 168 HA 0.10 0.27 0.62 -0.75 4.58 4.81 1d1nA12 CYS 168 HB2 0.07 0.01 -0.39 -0.04 2.97 2.62 1d1nA12 CYS 168 HB3 0.09 -0.02 -0.40 -0.04 2.97 2.59 1d1nA12 TYR 169 H 0.18 1.01 0.26 -0.55 8.29 9.19 1d1nA12 TYR 169 HA 0.05 0.12 0.63 -0.75 4.56 4.59 1d1nA12 TYR 169 HB2 0.03 -0.02 0.05 -0.04 3.06 3.07 1d1nA12 TYR 169 HB3 0.02 -0.02 0.16 -0.04 2.98 3.10 1d1nA12 TYR 169 HD2 0.01 0.00 -0.09 -0.04 7.15 7.03 1d1nA12 TYR 169 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1d1nA12 VAL 170 H -0.35 0.36 0.05 -0.55 8.24 7.74 1d1nA12 VAL 170 HA -0.00 0.11 0.69 -0.75 4.13 4.17 1d1nA12 VAL 170 HB -0.15 -0.08 -0.06 -0.04 2.12 1.79 1d1nA12 VAL 170 HG13 -0.01 0.05 -0.20 -0.04 0.97 0.77 1d1nA12 VAL 170 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 1d1nA12 THR 171 H 0.03 0.71 0.30 -0.55 8.28 8.77 1d1nA12 THR 171 HA 0.05 0.24 0.76 -0.75 4.39 4.69 1d1nA12 THR 171 HB 0.07 -0.03 0.13 -0.04 4.32 4.45 1d1nA12 THR 171 HG23 0.22 0.02 -0.11 -0.04 1.22 1.31 1d1nA12 ASP 172 H 0.01 0.11 0.02 -0.55 8.40 7.98 1d1nA12 ASP 172 HA 0.01 0.23 0.60 -0.75 4.63 4.72 1d1nA12 ASP 172 HB2 0.03 0.11 -0.26 -0.04 2.71 2.55 1d1nA12 ASP 172 HB3 0.04 -0.40 0.12 -0.04 2.70 2.42 1d1nA12 GLY 173 H 0.04 0.09 -0.06 -0.55 8.43 7.95 1d1nA12 GLY 173 HA2 0.05 0.07 0.26 -0.51 4.01 3.88 1d1nA12 GLY 173 HA3 0.08 0.04 0.16 -0.51 4.01 3.77 1d1nA12 LYS 174 H 0.05 0.90 0.02 -0.55 8.42 8.83 1d1nA12 LYS 174 HA 0.02 0.24 0.37 -0.75 4.32 4.19 1d1nA12 LYS 174 HB2 0.01 -0.11 -0.25 -0.04 1.87 1.48 1d1nA12 LYS 174 HB3 0.02 -0.03 -0.11 -0.04 1.79 1.63 1d1nA12 LYS 174 HG2 0.04 0.17 -0.01 -0.04 1.46 1.62 1d1nA12 LYS 174 HG3 0.02 -0.09 -0.14 -0.04 1.46 1.21 1d1nA12 LYS 174 HD2 0.03 -0.02 -0.18 -0.04 1.69 1.48 1d1nA12 LYS 174 HD3 0.05 0.00 -0.51 -0.04 1.68 1.18 1d1nA12 LYS 174 HE2 0.07 0.06 -0.08 -0.04 2.99 3.01 1d1nA12 LYS 174 HE3 0.05 -0.01 -0.08 -0.04 2.99 2.92 1d1nA12 ILE 175 H 0.01 0.16 -0.07 -0.55 8.25 7.80 1d1nA12 ILE 175 HA 0.02 0.23 0.81 -0.75 4.18 4.49 1d1nA12 ILE 175 HB 0.01 -0.01 0.06 -0.04 1.89 1.90 1d1nA12 ILE 175 HG12 0.02 -0.08 -0.36 -0.04 1.49 1.02 1d1nA12 ILE 175 HG13 0.02 0.05 -0.27 -0.04 1.21 0.97 1d1nA12 ILE 175 HG23 0.02 0.01 -0.19 -0.04 0.93 0.74 1d1nA12 ILE 175 HD13 0.04 -0.01 -0.35 -0.04 0.88 0.52 1d1nA12 THR 176 H 0.00 0.30 -0.12 -0.55 8.28 7.91 1d1nA12 THR 176 HA -0.00 0.37 0.92 -0.75 4.39 4.92 1d1nA12 THR 176 HB -0.01 0.14 0.11 -0.04 4.32 4.52 1d1nA12 THR 176 HG23 -0.00 -0.05 -0.17 -0.04 1.22 0.96 1d1nA12 ARG 177 H -0.01 0.43 0.25 -0.55 8.46 8.57 1d1nA12 ARG 177 HA -0.01 0.06 0.32 -0.75 4.34 3.95 1d1nA12 ARG 177 HB2 -0.01 -0.07 0.20 -0.04 1.90 1.97 1d1nA12 ARG 177 HB3 -0.01 0.06 0.00 -0.04 1.80 1.80 1d1nA12 ARG 177 HG2 -0.01 -0.15 0.06 -0.04 1.67 1.53 1d1nA12 ARG 177 HG3 -0.01 0.12 0.17 -0.04 1.67 1.91 1d1nA12 ARG 177 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.21 1d1nA12 ARG 177 HD3 -0.02 0.03 0.10 -0.04 3.22 3.30 1d1nA12 ASP 178 H -0.02 0.01 -0.09 -0.55 8.40 7.75 1d1nA12 ASP 178 HA -0.03 0.22 0.64 -0.75 4.63 4.71 1d1nA12 ASP 178 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 1d1nA12 ASP 178 HB3 -0.03 -0.08 0.21 -0.04 2.70 2.76 1d1nA12 SER 179 H -0.03 0.59 -0.36 -0.55 8.46 8.12 1d1nA12 SER 179 HA -0.07 0.08 0.63 -0.75 4.49 4.37 1d1nA12 SER 179 HB2 -0.01 0.20 -0.12 -0.04 3.95 3.97 1d1nA12 SER 179 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 1d1nA12 LYS 180 H -0.14 0.18 0.16 -0.55 8.42 8.06 1d1nA12 LYS 180 HA -0.04 0.01 0.92 -0.75 4.32 4.46 1d1nA12 LYS 180 HB2 -0.51 0.20 0.30 -0.04 1.87 1.82 1d1nA12 LYS 180 HB3 -0.07 0.04 0.29 -0.04 1.79 2.01 1d1nA12 LYS 180 HG2 -0.23 -0.01 0.07 -0.04 1.46 1.25 1d1nA12 LYS 180 HG3 -0.04 0.08 -0.05 -0.04 1.46 1.41 1d1nA12 LYS 180 HD2 -0.09 -0.03 -0.19 -0.04 1.69 1.34 1d1nA12 LYS 180 HD3 -0.21 -0.01 -0.00 -0.04 1.68 1.42 1d1nA12 LYS 180 HE2 -0.07 -0.00 -0.06 -0.04 2.99 2.81 1d1nA12 LYS 180 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.83 1d1nA12 VAL 181 H 0.10 1.07 0.46 -0.55 8.24 9.32 1d1nA12 VAL 181 HA 0.11 0.13 0.47 -0.75 4.13 4.10 1d1nA12 VAL 181 HB 0.05 -0.08 -0.24 -0.04 2.12 1.82 1d1nA12 VAL 181 HG13 0.06 0.04 -0.33 -0.04 0.97 0.70 1d1nA12 VAL 181 HG23 0.02 -0.05 -0.53 -0.04 0.95 0.35 1d1nA12 ARG 182 H 0.08 -0.02 0.04 -0.55 8.46 8.00 1d1nA12 ARG 182 HA -0.01 0.15 0.89 -0.75 4.34 4.62 1d1nA12 ARG 182 HB2 -0.06 0.01 -0.05 -0.04 1.90 1.77 1d1nA12 ARG 182 HB3 -0.04 0.04 0.19 -0.04 1.80 1.94 1d1nA12 ARG 182 HG2 -0.04 0.13 -0.13 -0.04 1.67 1.58 1d1nA12 ARG 182 HG3 -0.10 -0.04 0.08 -0.04 1.67 1.56 1d1nA12 ARG 182 HD2 -0.21 -0.02 -0.02 -0.04 3.22 2.93 1d1nA12 ARG 182 HD3 -0.10 -0.02 -0.03 -0.04 3.22 3.03 1d1nA12 LEU 183 H 0.01 0.43 0.27 -0.55 8.37 8.54 1d1nA12 LEU 183 HA 0.06 0.38 1.25 -0.75 4.35 5.28 1d1nA12 LEU 183 HB2 0.13 0.14 -0.37 -0.04 1.64 1.49 1d1nA12 LEU 183 HB3 0.13 -0.15 -0.07 -0.04 1.64 1.50 1d1nA12 LEU 183 HG 0.14 -0.14 -0.24 -0.04 1.64 1.36 1d1nA12 LEU 183 HD13 0.30 0.01 -0.25 -0.04 0.93 0.96 1d1nA12 LEU 183 HD23 0.09 0.06 -0.12 -0.04 0.89 0.88 1d1nA12 ILE 184 H 0.07 0.66 0.36 -0.55 8.25 8.78 1d1nA12 ILE 184 HA 0.05 -0.16 0.90 -0.75 4.18 4.21 1d1nA12 ILE 184 HB 0.02 0.01 0.04 -0.04 1.89 1.93 1d1nA12 ILE 184 HG12 -0.00 0.00 -0.15 -0.04 1.49 1.29 1d1nA12 ILE 184 HG13 0.01 0.12 -0.19 -0.04 1.21 1.11 1d1nA12 ILE 184 HG23 0.02 0.02 -0.15 -0.04 0.93 0.77 1d1nA12 ILE 184 HD13 0.01 0.02 -0.33 -0.04 0.88 0.54 1d1nA12 ARG 185 H 0.04 0.30 0.13 -0.55 8.46 8.38 1d1nA12 ARG 185 HA 0.04 0.18 0.62 -0.75 4.34 4.43 1d1nA12 ARG 185 HB2 0.05 -0.00 0.02 -0.04 1.90 1.93 1d1nA12 ARG 185 HB3 0.03 -0.11 0.12 -0.04 1.80 1.80 1d1nA12 ARG 185 HG2 0.03 0.08 0.13 -0.04 1.67 1.88 1d1nA12 ARG 185 HG3 0.05 0.06 -0.01 -0.04 1.67 1.72 1d1nA12 ARG 185 HD2 0.04 0.03 0.01 -0.04 3.22 3.26 1d1nA12 ARG 185 HD3 0.03 -0.08 0.03 -0.04 3.22 3.16 1d1nA12 GLN 186 H 0.02 0.16 0.10 -0.55 8.47 8.21 1d1nA12 GLN 186 HA 0.01 0.24 0.73 -0.75 4.36 4.59 1d1nA12 GLN 186 HB2 0.01 0.03 0.23 -0.04 2.15 2.38 1d1nA12 GLN 186 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1d1nA12 GLN 186 HG2 0.01 -0.01 0.10 -0.04 2.40 2.46 1d1nA12 GLN 186 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 1d1nA12 GLN 186 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1d1nA12 GLN 186 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1d1nA12 GLY 187 H 0.02 0.07 -0.73 -0.55 8.43 7.24 1d1nA12 GLY 187 HA2 0.01 0.18 0.65 -0.51 4.01 4.34 1d1nA12 GLY 187 HA3 0.01 -0.03 0.27 -0.51 4.01 3.75 1d1nA12 ILE 188 H 0.02 0.05 0.02 -0.55 8.25 7.79 1d1nA12 ILE 188 HA 0.00 0.27 0.84 -0.75 4.18 4.54 1d1nA12 ILE 188 HB 0.01 0.10 0.13 -0.04 1.89 2.10 1d1nA12 ILE 188 HG12 0.01 0.06 -0.21 -0.04 1.49 1.31 1d1nA12 ILE 188 HG13 0.01 -0.06 -0.01 -0.04 1.21 1.12 1d1nA12 ILE 188 HG23 -0.00 0.02 0.09 -0.04 0.93 1.00 1d1nA12 ILE 188 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1d1nA12 VAL 189 H 0.00 0.15 0.14 -0.55 8.24 7.98 1d1nA12 VAL 189 HA 0.02 0.15 0.79 -0.75 4.13 4.34 1d1nA12 VAL 189 HB -0.02 -0.00 0.05 -0.04 2.12 2.10 1d1nA12 VAL 189 HG13 -0.04 0.03 -0.04 -0.04 0.97 0.88 1d1nA12 VAL 189 HG23 -0.03 0.00 -0.00 -0.04 0.95 0.88 1d1nA12 VAL 190 H 0.07 0.36 0.13 -0.55 8.24 8.25 1d1nA12 VAL 190 HA 0.14 0.16 0.60 -0.75 4.13 4.27 1d1nA12 VAL 190 HB 0.26 -0.00 -0.19 -0.04 2.12 2.15 1d1nA12 VAL 190 HG13 0.17 0.01 -0.07 -0.04 0.97 1.04 1d1nA12 VAL 190 HG23 0.10 -0.02 -0.30 -0.04 0.95 0.69 1d1nA12 TYR 191 H 0.07 0.22 0.07 -0.55 8.29 8.11 1d1nA12 TYR 191 HA -0.09 0.11 0.37 -0.75 4.56 4.19 1d1nA12 TYR 191 HB2 -0.14 0.06 -0.43 -0.04 3.06 2.51 1d1nA12 TYR 191 HB3 -0.91 -0.05 -0.16 -0.04 2.98 1.82 1d1nA12 TYR 191 HD2 -0.22 0.00 0.15 -0.04 7.15 7.04 1d1nA12 TYR 191 HE2 -0.03 0.00 0.13 -0.04 6.85 6.91 1d1nA12 GLU 192 H -0.60 0.26 0.19 -0.55 8.60 7.90 1d1nA12 GLU 192 HA -0.08 0.21 0.97 -0.75 4.29 4.64 1d1nA12 GLU 192 HB2 -0.16 0.01 0.04 -0.04 2.09 1.94 1d1nA12 GLU 192 HB3 -0.07 0.06 0.20 -0.04 1.99 2.14 1d1nA12 GLU 192 HG2 -0.10 0.05 -0.01 -0.04 2.34 2.25 1d1nA12 GLU 192 HG3 -0.09 0.07 -0.57 -0.04 2.34 1.70 1d1nA12 GLY 193 H 0.02 0.60 0.37 -0.55 8.43 8.88 1d1nA12 GLY 193 HA2 0.01 0.05 0.36 -0.51 4.01 3.91 1d1nA12 GLY 193 HA3 -0.01 0.09 0.85 -0.51 4.01 4.43 1d1nA12 GLU 194 H 0.01 0.19 0.19 -0.55 8.60 8.45 1d1nA12 GLU 194 HA 0.01 0.02 0.81 -0.75 4.29 4.38 1d1nA12 GLU 194 HB2 -0.02 0.20 0.21 -0.04 2.09 2.44 1d1nA12 GLU 194 HB3 -0.03 -0.00 -0.06 -0.04 1.99 1.86 1d1nA12 GLU 194 HG2 -0.00 -0.06 -0.05 -0.04 2.34 2.18 1d1nA12 GLU 194 HG3 0.01 -0.07 -0.15 -0.04 2.34 2.09 1d1nA12 ILE 195 H 0.00 0.56 0.25 -0.55 8.25 8.51 1d1nA12 ILE 195 HA 0.04 -0.02 0.65 -0.75 4.18 4.10 1d1nA12 ILE 195 HB 0.01 0.23 0.07 -0.04 1.89 2.15 1d1nA12 ILE 195 HG12 0.03 -0.02 -0.22 -0.04 1.49 1.24 1d1nA12 ILE 195 HG13 0.04 -0.12 -0.30 -0.04 1.21 0.79 1d1nA12 ILE 195 HG23 0.01 -0.06 -0.33 -0.04 0.93 0.51 1d1nA12 ILE 195 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 1d1nA12 ASP 196 H 0.03 0.33 0.21 -0.55 8.40 8.43 1d1nA12 ASP 196 HA 0.01 0.15 0.79 -0.75 4.63 4.83 1d1nA12 ASP 196 HB2 0.04 -0.10 -0.21 -0.04 2.71 2.40 1d1nA12 ASP 196 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 1d1nA12 SER 197 H 0.01 0.14 0.19 -0.55 8.46 8.25 1d1nA12 SER 197 HA -0.01 0.18 0.65 -0.75 4.49 4.55 1d1nA12 SER 197 HB2 -0.02 -0.12 0.01 -0.04 3.95 3.79 1d1nA12 SER 197 HB3 -0.02 0.04 0.01 -0.04 3.93 3.92 1d1nA12 LEU 198 H -0.02 0.24 0.09 -0.55 8.37 8.14 1d1nA12 LEU 198 HA -0.02 0.10 0.87 -0.75 4.35 4.55 1d1nA12 LEU 198 HB2 -0.01 -0.04 -0.21 -0.04 1.64 1.33 1d1nA12 LEU 198 HB3 -0.02 0.16 0.10 -0.04 1.64 1.84 1d1nA12 LEU 198 HG -0.02 -0.07 -0.33 -0.04 1.64 1.19 1d1nA12 LEU 198 HD13 -0.00 -0.01 -0.26 -0.04 0.93 0.61 1d1nA12 LEU 198 HD23 -0.01 -0.02 -0.37 -0.04 0.89 0.45 1d1nA12 LYS 199 H -0.05 0.60 0.15 -0.55 8.42 8.56 1d1nA12 LYS 199 HA -0.04 0.01 0.89 -0.75 4.32 4.42 1d1nA12 LYS 199 HB2 -0.08 0.01 0.05 -0.04 1.87 1.80 1d1nA12 LYS 199 HB3 -0.05 0.04 -0.07 -0.04 1.79 1.68 1d1nA12 LYS 199 HG2 -0.03 0.17 -0.16 -0.04 1.46 1.39 1d1nA12 LYS 199 HG3 -0.04 -0.16 -0.57 -0.04 1.46 0.65 1d1nA12 LYS 199 HD2 -0.04 0.02 -0.08 -0.04 1.69 1.55 1d1nA12 LYS 199 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.54 1d1nA12 LYS 199 HE2 -0.07 0.00 -0.08 -0.04 2.99 2.80 1d1nA12 LYS 199 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.87 1d1nA12 ARG 200 H -0.03 0.37 0.31 -0.55 8.46 8.56 1d1nA12 ARG 200 HA 0.01 0.08 0.60 -0.75 4.34 4.26 1d1nA12 ARG 200 HB2 -0.03 0.03 0.21 -0.04 1.90 2.08 1d1nA12 ARG 200 HB3 -0.01 -0.23 0.23 -0.04 1.80 1.76 1d1nA12 ARG 200 HG2 0.03 -0.01 0.05 -0.04 1.67 1.69 1d1nA12 ARG 200 HG3 -0.02 0.27 0.25 -0.04 1.67 2.13 1d1nA12 ARG 200 HD2 -0.01 -0.18 0.13 -0.04 3.22 3.13 1d1nA12 ARG 200 HD3 -0.00 0.05 0.04 -0.04 3.22 3.27 1d1nA12 TYR 201 H 0.14 0.13 0.12 -0.55 8.29 8.14 1d1nA12 TYR 201 HA 0.01 0.22 0.57 -0.75 4.56 4.61 1d1nA12 TYR 201 HB2 0.03 -0.05 0.08 -0.04 3.06 3.08 1d1nA12 TYR 201 HB3 0.02 0.03 -0.01 -0.04 2.98 2.98 1d1nA12 TYR 201 HD2 0.07 0.00 -0.06 -0.04 7.15 7.12 1d1nA12 TYR 201 HE2 0.16 -0.00 -0.02 -0.04 6.85 6.94 1d1nA12 LYS 202 H 0.03 -0.11 -0.17 -0.55 8.42 7.61 1d1nA12 LYS 202 HA -0.02 0.25 0.84 -0.75 4.32 4.64 1d1nA12 LYS 202 HB2 -0.02 -0.08 0.10 -0.04 1.87 1.83 1d1nA12 LYS 202 HB3 -0.03 -0.00 0.02 -0.04 1.79 1.73 1d1nA12 LYS 202 HG2 -0.03 -0.00 -0.00 -0.04 1.46 1.38 1d1nA12 LYS 202 HG3 -0.02 0.04 0.02 -0.04 1.46 1.47 1d1nA12 LYS 202 HD2 0.02 0.13 -0.09 -0.04 1.69 1.71 1d1nA12 LYS 202 HD3 0.03 -0.07 -0.10 -0.04 1.68 1.50 1d1nA12 LYS 202 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1d1nA12 LYS 202 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1d1nA12 ASP 203 H -0.03 -0.01 0.10 -0.55 8.40 7.91 1d1nA12 ASP 203 HA -0.03 0.26 0.55 -0.75 4.63 4.65 1d1nA12 ASP 203 HB2 -0.03 -0.05 0.12 -0.04 2.71 2.71 1d1nA12 ASP 203 HB3 -0.03 0.15 -0.20 -0.04 2.70 2.58 1d1nA12 ASP 204 H -0.03 0.21 0.09 -0.55 8.40 8.12 1d1nA12 ASP 204 HA -0.03 0.11 0.94 -0.75 4.63 4.89 1d1nA12 ASP 204 HB2 -0.02 -0.04 0.27 -0.04 2.71 2.88 1d1nA12 ASP 204 HB3 -0.02 0.15 0.22 -0.04 2.70 3.01 1d1nA12 VAL 205 H -0.03 0.15 -0.01 -0.55 8.24 7.80 1d1nA12 VAL 205 HA -0.03 0.04 0.43 -0.75 4.13 3.82 1d1nA12 VAL 205 HB -0.03 -0.06 0.16 -0.04 2.12 2.15 1d1nA12 VAL 205 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.89 1d1nA12 VAL 205 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.82 1d1nA12 ARG 206 H -0.02 0.08 0.21 -0.55 8.46 8.18 1d1nA12 ARG 206 HA -0.01 0.21 0.79 -0.75 4.34 4.58 1d1nA12 ARG 206 HB2 -0.01 0.07 0.16 -0.04 1.90 2.07 1d1nA12 ARG 206 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 1d1nA12 ARG 206 HG2 -0.01 -0.17 0.10 -0.04 1.67 1.54 1d1nA12 ARG 206 HG3 -0.01 0.07 0.13 -0.04 1.67 1.81 1d1nA12 ARG 206 HD2 -0.01 0.05 0.05 -0.04 3.22 3.27 1d1nA12 ARG 206 HD3 -0.01 0.03 0.06 -0.04 3.22 3.26 1d1nA12 GLU 207 H -0.01 0.09 0.09 -0.55 8.60 8.22 1d1nA12 GLU 207 HA -0.00 0.30 0.40 -0.75 4.29 4.23 1d1nA12 GLU 207 HB2 0.01 0.03 -0.12 -0.04 2.09 1.97 1d1nA12 GLU 207 HB3 0.01 -0.09 -0.12 -0.04 1.99 1.75 1d1nA12 GLU 207 HG2 -0.00 -0.01 -0.16 -0.04 2.34 2.13 1d1nA12 GLU 207 HG3 -0.01 0.09 -0.70 -0.04 2.34 1.68 1d1nA12 VAL 208 H 0.01 -0.03 -0.17 -0.55 8.24 7.50 1d1nA12 VAL 208 HA 0.03 0.16 0.64 -0.75 4.13 4.21 1d1nA12 VAL 208 HB 0.00 -0.07 0.15 -0.04 2.12 2.16 1d1nA12 VAL 208 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 1d1nA12 VAL 208 HG23 -0.00 0.05 -0.37 -0.04 0.95 0.58 1d1nA12 ALA 209 H 0.03 0.09 0.04 -0.55 8.40 8.03 1d1nA12 ALA 209 HA 0.00 0.41 0.90 -0.75 4.34 4.90 1d1nA12 ALA 209 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1d1nA12 GLN 210 H -0.01 0.37 0.14 -0.55 8.47 8.43 1d1nA12 GLN 210 HA -0.03 0.05 0.39 -0.75 4.36 4.02 1d1nA12 GLN 210 HB2 -0.00 -0.00 -0.31 -0.04 2.15 1.79 1d1nA12 GLN 210 HB3 -0.09 -0.05 0.26 -0.04 2.02 2.10 1d1nA12 GLN 210 HG2 -0.05 0.03 -0.02 -0.04 2.40 2.32 1d1nA12 GLN 210 HG3 -0.02 0.00 0.03 -0.04 2.39 2.36 1d1nA12 GLN 210 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.89 1d1nA12 GLN 210 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1d1nA12 GLY 211 H -0.13 0.25 0.04 -0.55 8.43 8.04 1d1nA12 GLY 211 HA2 -0.39 0.31 0.30 -0.51 4.01 3.72 1d1nA12 GLY 211 HA3 -0.23 0.05 0.43 -0.51 4.01 3.75 1d1nA12 TYR 212 H -0.08 0.14 0.02 -0.55 8.29 7.82 1d1nA12 TYR 212 HA -0.10 0.17 0.85 -0.75 4.56 4.71 1d1nA12 TYR 212 HB2 -0.07 0.02 0.14 -0.04 3.06 3.11 1d1nA12 TYR 212 HB3 -0.05 0.11 0.05 -0.04 2.98 3.05 1d1nA12 TYR 212 HD2 -0.01 -0.04 0.11 -0.04 7.15 7.17 1d1nA12 TYR 212 HE2 0.01 0.00 0.03 -0.04 6.85 6.85 1d1nA12 GLU 213 H 0.25 0.10 0.21 -0.55 8.60 8.62 1d1nA12 GLU 213 HA 0.04 0.25 0.71 -0.75 4.29 4.54 1d1nA12 GLU 213 HB2 0.10 -0.03 0.06 -0.04 2.09 2.18 1d1nA12 GLU 213 HB3 0.10 -0.02 0.07 -0.04 1.99 2.10 1d1nA12 GLU 213 HG2 0.22 0.03 -0.01 -0.04 2.34 2.54 1d1nA12 GLU 213 HG3 0.23 0.01 -0.07 -0.04 2.34 2.47 1d1nA12 CYS 214 H 0.05 0.15 0.22 -0.55 8.50 8.36 1d1nA12 CYS 214 HA 0.01 0.08 0.63 -0.75 4.58 4.54 1d1nA12 CYS 214 HB2 -0.01 -0.11 -0.02 -0.04 2.97 2.79 1d1nA12 CYS 214 HB3 0.00 0.13 -0.26 -0.04 2.97 2.80 1d1nA12 GLY 215 H -0.03 0.15 -0.16 -0.55 8.43 7.83 1d1nA12 GLY 215 HA2 -0.07 0.05 0.36 -0.51 4.01 3.85 1d1nA12 GLY 215 HA3 -0.17 0.15 0.26 -0.51 4.01 3.74 1d1nA12 LEU 216 H -0.02 0.79 -0.00 -0.55 8.37 8.59 1d1nA12 LEU 216 HA -0.04 0.30 1.12 -0.75 4.35 4.98 1d1nA12 LEU 216 HB2 0.02 -0.05 -0.09 -0.04 1.64 1.47 1d1nA12 LEU 216 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.52 1d1nA12 LEU 216 HG 0.04 0.31 0.15 -0.04 1.64 2.10 1d1nA12 LEU 216 HD13 0.07 -0.03 -0.21 -0.04 0.93 0.72 1d1nA12 LEU 216 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.65 1d1nA12 THR 217 H -0.01 0.39 0.23 -0.55 8.28 8.35 1d1nA12 THR 217 HA 0.06 0.15 0.84 -0.75 4.39 4.69 1d1nA12 THR 217 HB 0.01 -0.22 -0.21 -0.04 4.32 3.86 1d1nA12 THR 217 HG23 -0.00 0.01 0.09 -0.04 1.22 1.28 1d1nA12 ILE 218 H 0.20 0.21 0.17 -0.55 8.25 8.28 1d1nA12 ILE 218 HA 0.07 0.02 0.59 -0.75 4.18 4.11 1d1nA12 ILE 218 HB 0.21 -0.05 0.14 -0.04 1.89 2.14 1d1nA12 ILE 218 HG12 0.36 0.04 0.03 -0.04 1.49 1.88 1d1nA12 ILE 218 HG13 -0.01 -0.01 -0.14 -0.04 1.21 1.01 1d1nA12 ILE 218 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1d1nA12 ILE 218 HD13 0.08 0.03 -0.30 -0.04 0.88 0.65 1d1nA12 LYS 219 H 0.05 0.38 0.14 -0.55 8.42 8.44 1d1nA12 LYS 219 HA 0.04 0.07 0.33 -0.75 4.32 4.02 1d1nA12 LYS 219 HB2 0.03 0.05 -0.01 -0.04 1.87 1.90 1d1nA12 LYS 219 HB3 0.03 0.08 -0.04 -0.04 1.79 1.82 1d1nA12 LYS 219 HG2 0.03 0.15 -0.01 -0.04 1.46 1.59 1d1nA12 LYS 219 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 1d1nA12 LYS 219 HD2 0.01 0.07 -0.04 -0.04 1.69 1.70 1d1nA12 LYS 219 HD3 0.01 -0.14 0.04 -0.04 1.68 1.54 1d1nA12 LYS 219 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1d1nA12 LYS 219 HE3 0.03 0.05 -0.12 -0.04 2.99 2.91 1d1nA12 ASN 220 H 0.10 -0.08 -0.64 -0.55 8.53 7.36 1d1nA12 ASN 220 HA 0.09 0.23 0.56 -0.75 4.76 4.89 1d1nA12 ASN 220 HB2 0.09 0.01 -0.33 -0.04 2.88 2.61 1d1nA12 ASN 220 HB3 0.21 -0.04 0.04 -0.04 2.79 2.97 1d1nA12 ASN 220 HD21 0.12 0.00 0.01 -0.04 7.03 7.13 1d1nA12 ASN 220 HD22 0.22 -0.05 0.15 -0.04 7.74 8.02 1d1nA12 PHE 221 H 0.14 0.30 -0.08 -0.55 8.34 8.14 1d1nA12 PHE 221 HA -0.95 -0.07 0.40 -0.75 4.62 3.25 1d1nA12 PHE 221 HB2 -0.09 -0.13 0.16 -0.04 3.15 3.05 1d1nA12 PHE 221 HB3 -0.16 0.10 -0.03 -0.04 3.06 2.93 1d1nA12 PHE 221 HD2 -0.39 -0.18 0.05 -0.04 7.28 6.72 1d1nA12 PHE 221 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.19 1d1nA12 PHE 221 HZ 0.05 -0.08 -0.20 -0.04 7.32 7.05 1d1nA12 ASN 222 H -1.34 0.02 0.26 -0.55 8.53 6.93 1d1nA12 ASN 222 HA -0.04 0.17 0.65 -0.75 4.76 4.78 1d1nA12 ASN 222 HB2 0.15 0.04 0.18 -0.04 2.88 3.21 1d1nA12 ASN 222 HB3 0.09 -0.02 0.13 -0.04 2.79 2.95 1d1nA12 ASN 222 HD21 0.14 -0.01 0.01 -0.04 7.03 7.12 1d1nA12 ASN 222 HD22 0.08 -0.01 0.00 -0.04 7.74 7.77 1d1nA12 ASP 223 H -0.01 -0.02 0.13 -0.55 8.40 7.96 1d1nA12 ASP 223 HA -0.05 0.12 0.58 -0.75 4.63 4.53 1d1nA12 ASP 223 HB2 0.05 -0.05 -0.08 -0.04 2.71 2.59 1d1nA12 ASP 223 HB3 0.05 0.05 0.10 -0.04 2.70 2.86 1d1nA12 ILE 224 H -0.15 0.21 0.17 -0.55 8.25 7.93 1d1nA12 ILE 224 HA -0.47 0.12 0.73 -0.75 4.18 3.81 1d1nA12 ILE 224 HB -0.14 -0.24 0.07 -0.04 1.89 1.55 1d1nA12 ILE 224 HG12 -0.09 0.02 -0.18 -0.04 1.49 1.21 1d1nA12 ILE 224 HG13 -0.07 0.01 -0.05 -0.04 1.21 1.06 1d1nA12 ILE 224 HG23 -0.18 0.03 -0.35 -0.04 0.93 0.40 1d1nA12 ILE 224 HD13 -0.08 0.04 0.01 -0.04 0.88 0.81 1d1nA12 LYS 225 H -0.14 0.03 0.01 -0.55 8.42 7.77 1d1nA12 LYS 225 HA -0.05 -0.18 0.41 -0.75 4.32 3.74 1d1nA12 LYS 225 HB2 -0.05 0.13 0.02 -0.04 1.87 1.93 1d1nA12 LYS 225 HB3 -0.05 -0.00 0.06 -0.04 1.79 1.76 1d1nA12 LYS 225 HG2 -0.07 -0.13 -0.36 -0.04 1.46 0.86 1d1nA12 LYS 225 HG3 -0.06 0.25 -0.42 -0.04 1.46 1.19 1d1nA12 LYS 225 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.61 1d1nA12 LYS 225 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.55 1d1nA12 LYS 225 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1d1nA12 LYS 225 HE3 -0.04 0.00 -0.07 -0.04 2.99 2.84 1d1nA12 GLU 226 H -0.03 -0.13 0.03 -0.55 8.60 7.93 1d1nA12 GLU 226 HA -0.00 -0.07 -0.03 -0.75 4.29 3.44 1d1nA12 GLU 226 HB2 -0.00 0.14 0.20 -0.04 2.09 2.38 1d1nA12 GLU 226 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1d1nA12 GLU 226 HG2 0.01 -0.05 -0.20 -0.04 2.34 2.06 1d1nA12 GLU 226 HG3 0.01 0.30 -0.09 -0.04 2.34 2.52 1d1nA12 GLY 227 H -0.06 -0.11 -0.50 -0.55 8.43 7.22 1d1nA12 GLY 227 HA2 -0.00 0.18 0.42 -0.51 4.01 4.10 1d1nA12 GLY 227 HA3 0.01 -0.11 0.17 -0.51 4.01 3.57 1d1nA12 ASP 228 H 0.07 0.01 -0.11 -0.55 8.40 7.82 1d1nA12 ASP 228 HA 0.04 0.21 0.36 -0.75 4.63 4.49 1d1nA12 ASP 228 HB2 0.06 -0.03 -0.57 -0.04 2.71 2.14 1d1nA12 ASP 228 HB3 0.07 0.04 -0.07 -0.04 2.70 2.70 1d1nA12 VAL 229 H 0.06 0.44 0.28 -0.55 8.24 8.47 1d1nA12 VAL 229 HA 0.07 -0.08 0.97 -0.75 4.13 4.34 1d1nA12 VAL 229 HB 0.04 0.05 0.25 -0.04 2.12 2.42 1d1nA12 VAL 229 HG13 0.05 0.04 -0.05 -0.04 0.97 0.97 1d1nA12 VAL 229 HG23 0.04 0.01 0.04 -0.04 0.95 0.99 1d1nA12 ILE 230 H 0.08 0.37 0.33 -0.55 8.25 8.49 1d1nA12 ILE 230 HA 0.08 0.06 0.67 -0.75 4.18 4.24 1d1nA12 ILE 230 HB 0.09 -0.01 -0.15 -0.04 1.89 1.78 1d1nA12 ILE 230 HG12 0.19 -0.01 -0.18 -0.04 1.49 1.45 1d1nA12 ILE 230 HG13 0.14 -0.04 -0.39 -0.04 1.21 0.88 1d1nA12 ILE 230 HG23 0.09 -0.01 -0.21 -0.04 0.93 0.75 1d1nA12 ILE 230 HD13 0.13 -0.00 -0.19 -0.04 0.88 0.77 1d1nA12 GLU 231 H 0.06 -0.13 -0.17 -0.55 8.60 7.82 1d1nA12 GLU 231 HA 0.06 -0.01 0.87 -0.75 4.29 4.46 1d1nA12 GLU 231 HB2 0.03 0.07 -0.12 -0.04 2.09 2.03 1d1nA12 GLU 231 HB3 0.02 0.15 0.21 -0.04 1.99 2.33 1d1nA12 GLU 231 HG2 0.03 -0.03 -0.23 -0.04 2.34 2.08 1d1nA12 GLU 231 HG3 0.06 -0.08 -0.14 -0.04 2.34 2.14 1d1nA12 ALA 232 H 0.08 0.59 -0.04 -0.55 8.40 8.48 1d1nA12 ALA 232 HA 0.14 0.18 0.54 -0.75 4.34 4.45 1d1nA12 ALA 232 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1d1nA12 TYR 233 H 0.20 0.22 0.03 -0.55 8.29 8.20 1d1nA12 TYR 233 HA 0.03 0.06 0.94 -0.75 4.56 4.83 1d1nA12 TYR 233 HB2 0.02 0.17 -0.03 -0.04 3.06 3.18 1d1nA12 TYR 233 HB3 0.01 -0.01 -0.24 -0.04 2.98 2.71 1d1nA12 TYR 233 HD2 -0.00 0.00 -0.04 -0.04 7.15 7.07 1d1nA12 TYR 233 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.80 1d1nA12 VAL 234 H 0.06 0.52 0.17 -0.55 8.24 8.44 1d1nA12 VAL 234 HA -0.17 0.05 0.37 -0.75 4.13 3.63 1d1nA12 VAL 234 HB -0.16 0.02 -0.32 -0.04 2.12 1.62 1d1nA12 VAL 234 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.78 1d1nA12 VAL 234 HG23 -0.15 -0.02 0.13 -0.04 0.95 0.87 1d1nA12 MET 235 H -0.08 0.06 0.09 -0.55 8.47 7.99 1d1nA12 MET 235 HA -0.03 0.28 0.62 -0.75 4.52 4.63 1d1nA12 MET 235 HB2 -0.07 -0.01 -0.02 -0.04 2.15 2.01 1d1nA12 MET 235 HB3 -0.05 -0.02 0.11 -0.04 2.03 2.03 1d1nA12 MET 235 HG2 -0.02 0.05 -0.01 -0.04 2.63 2.60 1d1nA12 MET 235 HG3 -0.02 0.01 -0.10 -0.04 2.56 2.41 1d1nA12 MET 235 HE3 -0.03 0.02 -0.01 -0.04 2.10 2.03 1d1nA12 GLN 236 H -0.13 0.17 0.04 -0.55 8.47 8.01 1d1nA12 GLN 236 HA -0.39 0.16 0.70 -0.75 4.36 4.08 1d1nA12 GLN 236 HB2 -0.25 -0.01 0.14 -0.04 2.15 1.98 1d1nA12 GLN 236 HB3 -0.52 0.11 0.08 -0.04 2.02 1.65 1d1nA12 GLN 236 HG2 -0.11 -0.06 0.16 -0.04 2.40 2.36 1d1nA12 GLN 236 HG3 -0.10 0.03 0.11 -0.04 2.39 2.39 1d1nA12 GLN 236 HE21 -0.03 0.00 0.04 -0.04 6.97 6.94 1d1nA12 GLN 236 HE22 -0.00 0.01 0.03 -0.04 7.69 7.68 1d1nA12 GLU 237 H -0.14 0.47 -0.10 -0.55 8.60 8.29 1d1nA12 GLU 237 HA -0.07 0.00 0.54 -0.75 4.29 4.00 1d1nA12 GLU 237 HB2 -0.07 0.11 -0.31 -0.04 2.09 1.78 1d1nA12 GLU 237 HB3 -0.07 0.11 -0.01 -0.04 1.99 1.99 1d1nA12 GLU 237 HG2 -0.05 -0.25 0.13 -0.04 2.34 2.13 1d1nA12 GLU 237 HG3 -0.05 0.00 0.05 -0.04 2.34 2.31 1d1nA12 VAL 238 H -0.09 0.22 0.07 -0.55 8.24 7.89 1d1nA12 VAL 238 HA -0.04 0.25 0.90 -0.75 4.13 4.49 1d1nA12 VAL 238 HB -0.02 -0.01 -0.03 -0.04 2.12 2.02 1d1nA12 VAL 238 HG13 -0.04 0.09 -0.07 -0.04 0.97 0.91 1d1nA12 VAL 238 HG23 -0.05 0.03 0.06 -0.04 0.95 0.95 1d1nA12 ALA 239 H -0.02 0.22 0.05 -0.55 8.40 8.11 1d1nA12 ALA 239 HA -0.01 0.05 0.34 -0.75 4.34 3.97 1d1nA12 ALA 239 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.32 1d1nA12 ARG 240 H -0.02 0.77 0.10 -0.55 8.46 8.75 1d1nA12 ARG 240 HA -0.02 0.22 0.59 -0.75 4.34 4.38 1d1nA12 ARG 240 HB2 -0.02 0.07 0.09 -0.04 1.90 2.01 1d1nA12 ARG 240 HB3 -0.02 -0.06 -0.06 -0.04 1.80 1.61 1d1nA12 ARG 240 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 1d1nA12 ARG 240 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 1d1nA12 ARG 240 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.06 1d1nA12 ARG 240 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.19 1d1nA12 ALA 241 H -0.03 0.09 -0.97 -0.55 8.40 6.94 1d1nA12 ALA 241 HA -0.04 0.27 -0.06 -0.75 4.34 3.76 1d1nA12 ALA 241 HB3 -0.02 0.06 -0.12 -0.04 1.41 1.29