============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 1 0.900 54.049 -15.331 47.569 -99.200 -91.000 TRP 20 1.040 24.730 -1.873 31.387 -99.200 -91.000 TRP6 20 1.020 26.601 -2.271 29.992 -99.200 -91.000 HIS 24 0.900 24.364 1.503 26.325 -99.200 -91.000 HIS 30 0.900 36.026 8.495 22.058 -99.200 -91.000 PHE 41 1.000 53.386 6.803 8.001 -99.200 -91.000 PHE 60 1.000 53.750 26.623 17.163 -99.200 -91.000 PHE 63 1.000 53.448 18.599 15.098 -99.200 -91.000 PHE 77 1.000 33.634 13.124 25.492 -99.200 -91.000 PHE 84 1.000 30.821 20.634 28.997 -99.200 -91.000 TYR 112 0.840 52.947 3.608 19.784 -99.200 -91.000 PHE 145 1.000 55.383 9.188 19.624 -99.200 -91.000 PHE 154 1.000 46.697 -0.650 30.621 -99.200 -91.000 TYR 190 0.840 30.163 10.524 32.813 -99.200 -91.000 PHE 194 1.000 36.984 4.018 32.682 -99.200 -91.000 HIS 196 0.900 29.873 -0.563 39.137 -99.200 -91.000 TYR 197 0.840 32.546 -0.988 28.950 -99.200 -91.000 HIS 200 0.900 30.179 -6.492 29.880 -99.200 -91.000 HIS 203 0.900 40.571 -4.862 29.487 -99.200 -91.000 HIS 207 0.900 46.769 -6.283 41.205 -99.200 -91.000 PHE 208 1.000 42.215 -2.813 31.991 -99.200 -91.000 TRP 209 1.040 39.231 0.623 38.834 -99.200 -91.000 TRP6 209 1.020 38.223 2.070 37.242 -99.200 -91.000 HIS 226 0.900 49.794 21.896 25.918 -99.200 -91.000 PHE 230 1.000 49.664 28.247 24.756 -99.200 -91.000 HIS 232 0.900 60.658 26.989 25.045 -99.200 -91.000 PHE 242 1.000 51.552 30.469 19.785 -99.200 -91.000 PHE 246 1.000 47.944 26.011 20.498 -99.200 -91.000 PHE 250 1.000 45.887 24.054 25.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1navA1 HIS 146 HA 0.02 -0.02 0.16 -0.75 4.63 4.03 1navA1 HIS 146 HB2 0.01 0.05 0.10 -0.04 3.26 3.38 1navA1 HIS 146 HB3 0.01 -0.18 0.19 -0.04 3.20 3.18 1navA1 HIS 146 HD2 0.01 0.02 0.03 -0.04 6.97 6.97 1navA1 HIS 146 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 1navA1 MET 147 H 0.15 0.12 0.12 -0.55 8.47 8.32 1navA1 MET 147 HA 0.05 -0.04 0.35 -0.75 4.52 4.13 1navA1 MET 147 HB2 0.05 0.32 -0.03 -0.04 2.15 2.44 1navA1 MET 147 HB3 0.04 -0.08 0.20 -0.04 2.03 2.15 1navA1 MET 147 HG2 0.08 0.02 -0.22 -0.04 2.63 2.47 1navA1 MET 147 HG3 0.04 0.05 -0.05 -0.04 2.56 2.56 1navA1 MET 147 HE3 0.05 -0.00 0.04 -0.04 2.10 2.14 1navA1 GLU 148 H 0.09 0.06 -0.40 -0.55 8.60 7.79 1navA1 GLU 148 HA 0.07 0.16 0.37 -0.75 4.29 4.14 1navA1 GLU 148 HB2 0.05 0.04 -0.00 -0.04 2.09 2.14 1navA1 GLU 148 HB3 0.08 0.11 0.01 -0.04 1.99 2.15 1navA1 GLU 148 HG2 0.08 -0.09 0.05 -0.04 2.34 2.33 1navA1 GLU 148 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 1navA1 GLU 149 H 0.03 0.05 -0.10 -0.55 8.60 8.03 1navA1 GLU 149 HA -0.00 0.13 0.37 -0.75 4.29 4.03 1navA1 GLU 149 HB2 0.01 -0.06 0.04 -0.04 2.09 2.04 1navA1 GLU 149 HB3 -0.00 0.09 -0.00 -0.04 1.99 2.03 1navA1 GLU 149 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 1navA1 GLU 149 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 1navA1 MET 150 H 0.02 0.01 -0.28 -0.55 8.47 7.67 1navA1 MET 150 HA 0.01 0.09 0.41 -0.75 4.52 4.27 1navA1 MET 150 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 1navA1 MET 150 HB3 0.01 0.06 -0.03 -0.04 2.03 2.03 1navA1 MET 150 HG2 0.01 0.02 -0.00 -0.04 2.63 2.62 1navA1 MET 150 HG3 0.01 -0.09 0.04 -0.04 2.56 2.47 1navA1 MET 150 HE3 0.02 -0.00 0.02 -0.04 2.10 2.10 1navA1 ILE 151 H 0.03 0.59 -0.02 -0.55 8.25 8.30 1navA1 ILE 151 HA 0.03 0.01 0.35 -0.75 4.18 3.81 1navA1 ILE 151 HB 0.05 0.03 0.16 -0.04 1.89 2.10 1navA1 ILE 151 HG12 0.03 -0.06 0.05 -0.04 1.49 1.47 1navA1 ILE 151 HG13 0.03 0.08 0.16 -0.04 1.21 1.45 1navA1 ILE 151 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.82 1navA1 ILE 151 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.82 1navA1 ARG 152 H 0.03 0.61 -0.22 -0.55 8.46 8.33 1navA1 ARG 152 HA 0.03 -0.03 0.41 -0.75 4.34 4.00 1navA1 ARG 152 HB2 -0.01 0.01 0.14 -0.04 1.90 1.99 1navA1 ARG 152 HB3 -0.01 0.10 0.19 -0.04 1.80 2.04 1navA1 ARG 152 HG2 -0.01 0.06 -0.13 -0.04 1.67 1.55 1navA1 ARG 152 HG3 -0.02 -0.08 0.06 -0.04 1.67 1.59 1navA1 ARG 152 HD2 -0.10 -0.08 -0.01 -0.04 3.22 2.99 1navA1 ARG 152 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 1navA1 SER 153 H 0.01 0.51 -0.04 -0.55 8.46 8.39 1navA1 SER 153 HA -0.00 0.05 0.43 -0.75 4.49 4.22 1navA1 SER 153 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 1navA1 SER 153 HB3 -0.00 -0.05 0.13 -0.04 3.93 3.96 1navA1 LEU 154 H 0.01 0.52 -0.28 -0.55 8.37 8.08 1navA1 LEU 154 HA 0.01 0.01 0.53 -0.75 4.35 4.15 1navA1 LEU 154 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 1navA1 LEU 154 HB3 0.01 -0.09 0.03 -0.04 1.64 1.55 1navA1 LEU 154 HG 0.01 -0.00 -0.05 -0.04 1.64 1.55 1navA1 LEU 154 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 1navA1 LEU 154 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1navA1 GLN 155 H 0.02 0.42 -0.36 -0.55 8.47 8.00 1navA1 GLN 155 HA 0.02 -0.07 0.53 -0.75 4.36 4.08 1navA1 GLN 155 HB2 0.03 0.21 0.22 -0.04 2.15 2.57 1navA1 GLN 155 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.95 1navA1 GLN 155 HG2 0.06 -0.08 0.03 -0.04 2.40 2.37 1navA1 GLN 155 HG3 0.03 -0.02 0.08 -0.04 2.39 2.44 1navA1 GLN 155 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 1navA1 GLN 155 HE22 0.05 -0.03 0.02 -0.04 7.69 7.69 1navA1 GLN 156 H 0.00 0.05 0.20 -0.55 8.47 8.17 1navA1 GLN 156 HA -0.01 0.10 0.58 -0.75 4.36 4.28 1navA1 GLN 156 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.22 1navA1 GLN 156 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 1navA1 GLN 156 HG2 -0.00 0.05 0.08 -0.04 2.40 2.49 1navA1 GLN 156 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.34 1navA1 GLN 156 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1navA1 GLN 156 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 1navA1 ARG 157 H -0.03 0.13 0.07 -0.55 8.46 8.08 1navA1 ARG 157 HA -0.05 0.22 0.94 -0.75 4.34 4.70 1navA1 ARG 157 HB2 -0.03 -0.04 0.19 -0.04 1.90 1.98 1navA1 ARG 157 HB3 -0.03 0.01 0.10 -0.04 1.80 1.84 1navA1 ARG 157 HG2 -0.02 0.11 -0.06 -0.04 1.67 1.66 1navA1 ARG 157 HG3 -0.02 -0.00 0.01 -0.04 1.67 1.62 1navA1 ARG 157 HD2 -0.01 -0.06 -0.04 -0.04 3.22 3.06 1navA1 ARG 157 HD3 -0.01 0.10 -0.60 -0.04 3.22 2.67 1navA1 PRO 158 HA -0.14 -0.06 0.40 -0.51 4.44 4.13 1navA1 PRO 158 HB2 -0.78 0.01 0.05 -0.04 2.28 1.52 1navA1 PRO 158 HB3 -0.34 -0.01 0.08 -0.04 2.02 1.70 1navA1 PRO 158 HG2 -0.12 0.01 0.02 -0.04 2.03 1.91 1navA1 PRO 158 HG3 -0.11 -0.02 -0.01 -0.04 2.03 1.86 1navA1 PRO 158 HD2 -0.08 0.11 0.07 -0.04 3.68 3.74 1navA1 PRO 158 HD3 -0.06 0.16 -0.76 -0.04 3.65 2.95 1navA1 GLU 159 H -0.09 0.00 0.18 -0.55 8.60 8.15 1navA1 GLU 159 HA -0.02 0.24 0.64 -0.75 4.29 4.39 1navA1 GLU 159 HB2 0.07 -0.09 0.05 -0.04 2.09 2.08 1navA1 GLU 159 HB3 0.18 0.05 0.15 -0.04 1.99 2.33 1navA1 GLU 159 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 1navA1 GLU 159 HG3 0.10 -0.06 0.05 -0.04 2.34 2.40 1navA1 PRO 160 HA -0.19 0.03 0.54 -0.51 4.44 4.32 1navA1 PRO 160 HB2 -2.76 -0.03 -0.04 -0.04 2.28 -0.59 1navA1 PRO 160 HB3 -0.97 -0.03 -0.07 -0.04 2.02 0.91 1navA1 PRO 160 HG2 -1.44 0.03 -0.03 -0.04 2.03 0.55 1navA1 PRO 160 HG3 -0.41 0.03 -0.37 -0.04 2.03 1.24 1navA1 PRO 160 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 1navA1 PRO 160 HD3 -0.08 0.29 0.19 -0.04 3.65 4.01 1navA1 THR 161 H -0.06 0.10 0.22 -0.55 8.28 7.99 1navA1 THR 161 HA 0.08 0.23 0.49 -0.75 4.39 4.44 1navA1 THR 161 HB 0.03 0.10 0.05 -0.04 4.32 4.45 1navA1 THR 161 HG23 -0.00 0.04 0.06 -0.04 1.22 1.28 1navA1 PRO 162 HA 0.32 -0.07 0.49 -0.51 4.44 4.67 1navA1 PRO 162 HB2 0.10 0.04 0.22 -0.04 2.28 2.60 1navA1 PRO 162 HB3 0.14 0.05 0.12 -0.04 2.02 2.29 1navA1 PRO 162 HG2 0.11 0.06 0.09 -0.04 2.03 2.25 1navA1 PRO 162 HG3 0.27 0.09 0.05 -0.04 2.03 2.41 1navA1 PRO 162 HD2 0.10 0.10 0.16 -0.04 3.68 3.99 1navA1 PRO 162 HD3 0.17 0.19 0.24 -0.04 3.65 4.20 1navA1 GLU 163 H 0.05 0.50 0.37 -0.55 8.60 8.97 1navA1 GLU 163 HA 0.03 0.13 0.49 -0.75 4.29 4.19 1navA1 GLU 163 HB2 0.01 -0.04 -0.11 -0.04 2.09 1.91 1navA1 GLU 163 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.95 1navA1 GLU 163 HG2 0.01 0.00 0.11 -0.04 2.34 2.42 1navA1 GLU 163 HG3 0.02 0.06 0.01 -0.04 2.34 2.38 1navA1 GLU 164 H -0.03 0.35 0.29 -0.55 8.60 8.67 1navA1 GLU 164 HA -0.11 0.10 0.62 -0.75 4.29 4.14 1navA1 GLU 164 HB2 -0.22 0.04 0.20 -0.04 2.09 2.07 1navA1 GLU 164 HB3 -0.20 0.07 0.17 -0.04 1.99 1.99 1navA1 GLU 164 HG2 -0.08 0.07 0.10 -0.04 2.34 2.39 1navA1 GLU 164 HG3 -0.03 -0.05 0.19 -0.04 2.34 2.41 1navA1 TRP 165 H 0.08 0.29 0.04 -0.55 7.97 7.83 1navA1 TRP 165 HA -0.21 0.14 0.43 -0.75 4.62 4.23 1navA1 TRP 165 HB2 -0.02 -0.09 -0.03 -0.04 3.23 3.05 1navA1 TRP 165 HB3 -0.07 0.05 -0.08 -0.04 3.23 3.09 1navA1 TRP 165 HD1 -0.01 -0.06 -0.31 -0.04 7.22 6.79 1navA1 TRP 165 HE1 -0.04 0.11 0.04 -0.04 10.20 10.27 1navA1 TRP 165 HE3 -0.44 -0.05 0.01 -0.04 7.59 7.06 1navA1 TRP 165 HZ2 -0.34 0.04 0.04 -0.04 7.44 7.14 1navA1 TRP 165 HZ3 0.17 -0.00 -0.02 -0.04 7.13 7.24 1navA1 TRP 165 HH2 -0.43 0.05 0.01 -0.04 7.19 6.77 1navA1 ASP 166 H 0.11 0.07 -0.55 -0.55 8.40 7.48 1navA1 ASP 166 HA 0.21 0.12 0.49 -0.75 4.63 4.70 1navA1 ASP 166 HB2 0.05 0.19 0.10 -0.04 2.71 3.01 1navA1 ASP 166 HB3 0.07 0.01 -0.01 -0.04 2.70 2.73 1navA1 LEU 167 H -0.02 0.39 -0.00 -0.55 8.37 8.20 1navA1 LEU 167 HA 0.01 0.03 0.43 -0.75 4.35 4.07 1navA1 LEU 167 HB2 -0.11 0.06 0.23 -0.04 1.64 1.77 1navA1 LEU 167 HB3 -0.15 0.01 0.02 -0.04 1.64 1.48 1navA1 LEU 167 HG -0.11 0.19 0.13 -0.04 1.64 1.81 1navA1 LEU 167 HD13 -0.39 -0.00 -0.05 -0.04 0.93 0.45 1navA1 LEU 167 HD23 -0.18 -0.01 0.03 -0.04 0.89 0.69 1navA1 ILE 168 H -0.08 0.72 -0.09 -0.55 8.25 8.25 1navA1 ILE 168 HA -0.04 -0.00 0.32 -0.75 4.18 3.70 1navA1 ILE 168 HB -0.19 0.04 0.09 -0.04 1.89 1.79 1navA1 ILE 168 HG12 -0.15 -0.04 -0.03 -0.04 1.49 1.23 1navA1 ILE 168 HG13 -0.17 0.12 0.13 -0.04 1.21 1.24 1navA1 ILE 168 HG23 -0.19 -0.01 -0.05 -0.04 0.93 0.64 1navA1 ILE 168 HD13 -0.43 0.02 -0.06 -0.04 0.88 0.36 1navA1 HIS 169 H 0.04 0.27 -0.76 -0.55 8.41 7.42 1navA1 HIS 169 HA 0.11 0.08 0.70 -0.75 4.63 4.76 1navA1 HIS 169 HB2 0.11 0.08 0.21 -0.04 3.26 3.62 1navA1 HIS 169 HB3 0.08 -0.05 0.01 -0.04 3.20 3.19 1navA1 HIS 169 HD2 0.17 -0.01 -0.07 -0.04 6.97 7.01 1navA1 HIS 169 HE1 -0.07 -0.07 -0.06 -0.04 7.75 7.51 1navA1 ILE 170 H 0.15 0.65 0.16 -0.55 8.25 8.65 1navA1 ILE 170 HA 0.09 0.03 0.46 -0.75 4.18 4.01 1navA1 ILE 170 HB 0.09 -0.03 0.27 -0.04 1.89 2.18 1navA1 ILE 170 HG12 0.07 -0.02 0.08 -0.04 1.49 1.58 1navA1 ILE 170 HG13 0.10 0.17 0.15 -0.04 1.21 1.59 1navA1 ILE 170 HG23 0.04 -0.01 0.03 -0.04 0.93 0.96 1navA1 ILE 170 HD13 0.05 -0.03 -0.01 -0.04 0.88 0.84 1navA1 ALA 171 H 0.12 0.65 0.06 -0.55 8.40 8.69 1navA1 ALA 171 HA 0.08 0.06 0.31 -0.75 4.34 4.04 1navA1 ALA 171 HB3 0.13 -0.01 -0.03 -0.04 1.41 1.47 1navA1 THR 172 H 0.10 0.31 -0.47 -0.55 8.28 7.67 1navA1 THR 172 HA 0.11 0.01 0.32 -0.75 4.39 4.08 1navA1 THR 172 HB 0.14 0.12 0.16 -0.04 4.32 4.70 1navA1 THR 172 HG23 0.11 -0.04 -0.15 -0.04 1.22 1.10 1navA1 GLU 173 H 0.11 0.55 -0.26 -0.55 8.60 8.46 1navA1 GLU 173 HA 0.07 0.00 0.65 -0.75 4.29 4.26 1navA1 GLU 173 HB2 0.07 0.16 0.19 -0.04 2.09 2.47 1navA1 GLU 173 HB3 0.05 -0.06 0.03 -0.04 1.99 1.97 1navA1 GLU 173 HG2 0.08 0.10 0.04 -0.04 2.34 2.53 1navA1 GLU 173 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 1navA1 ALA 174 H 0.10 0.69 0.04 -0.55 8.40 8.68 1navA1 ALA 174 HA 0.06 0.00 0.37 -0.75 4.34 4.01 1navA1 ALA 174 HB3 -0.04 0.06 0.04 -0.04 1.41 1.43 1navA1 HIS 175 H 0.31 0.46 -0.37 -0.55 8.41 8.26 1navA1 HIS 175 HA 0.13 0.07 0.37 -0.75 4.63 4.45 1navA1 HIS 175 HB2 -0.03 -0.03 0.06 -0.04 3.26 3.22 1navA1 HIS 175 HB3 0.03 0.11 0.14 -0.04 3.20 3.43 1navA1 HIS 175 HD2 -0.03 0.02 0.03 -0.04 6.97 6.94 1navA1 HIS 175 HE1 -0.15 0.01 -0.11 -0.04 7.75 7.46 1navA1 ARG 176 H 0.04 0.52 -0.01 -0.55 8.46 8.46 1navA1 ARG 176 HA -0.26 0.02 0.36 -0.75 4.34 3.70 1navA1 ARG 176 HB2 0.01 0.06 0.22 -0.04 1.90 2.15 1navA1 ARG 176 HB3 -0.03 -0.05 -0.03 -0.04 1.80 1.65 1navA1 ARG 176 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.62 1navA1 ARG 176 HG3 0.03 0.03 0.09 -0.04 1.67 1.78 1navA1 ARG 176 HD2 0.06 0.07 -0.09 -0.04 3.22 3.22 1navA1 ARG 176 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1navA1 SER 177 H 0.01 0.73 -0.19 -0.55 8.46 8.45 1navA1 SER 177 HA -0.02 0.00 0.49 -0.75 4.49 4.21 1navA1 SER 177 HB2 0.01 -0.09 0.10 -0.04 3.95 3.93 1navA1 SER 177 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 1navA1 THR 178 H -0.04 0.42 -0.67 -0.55 8.28 7.44 1navA1 THR 178 HA -0.00 0.15 1.03 -0.75 4.39 4.81 1navA1 THR 178 HB 0.05 -0.04 0.21 -0.04 4.32 4.50 1navA1 THR 178 HG23 0.07 -0.00 -0.31 -0.04 1.22 0.94 1navA1 ASN 179 H -0.11 0.23 -0.18 -0.55 8.53 7.93 1navA1 ASN 179 HA -0.06 0.14 0.64 -0.75 4.76 4.72 1navA1 ASN 179 HB2 -0.09 -0.05 0.13 -0.04 2.88 2.83 1navA1 ASN 179 HB3 -0.19 0.07 -0.21 -0.04 2.79 2.42 1navA1 ASN 179 HD21 -0.27 -0.07 -0.08 -0.04 7.03 6.58 1navA1 ASN 179 HD22 -0.09 -0.02 -0.04 -0.04 7.74 7.55 1navA1 ALA 180 H -0.05 0.12 -0.14 -0.55 8.40 7.78 1navA1 ALA 180 HA -0.03 0.02 0.16 -0.75 4.34 3.73 1navA1 ALA 180 HB3 -0.03 0.06 -0.07 -0.04 1.41 1.32 1navA1 LYS 186 HA -0.04 0.01 0.13 -0.75 4.32 3.67 1navA1 LYS 186 HB2 -0.02 0.05 0.02 -0.04 1.87 1.89 1navA1 LYS 186 HB3 -0.01 -0.06 -0.00 -0.04 1.79 1.68 1navA1 LYS 186 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 1navA1 LYS 186 HG3 -0.03 0.00 0.01 -0.04 1.46 1.41 1navA1 LYS 186 HD2 -0.02 0.08 -0.04 -0.04 1.69 1.67 1navA1 LYS 186 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1navA1 LYS 186 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1navA1 LYS 186 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1navA1 GLN 187 H -0.00 0.20 0.07 -0.55 8.47 8.19 1navA1 GLN 187 HA 0.02 0.03 0.41 -0.75 4.36 4.06 1navA1 ARG 188 H 0.01 0.12 -0.03 -0.55 8.46 8.00 1navA1 ARG 188 HA 0.03 0.18 0.68 -0.75 4.34 4.48 1navA1 ARG 189 H 0.02 0.42 -0.68 -0.55 8.46 7.66 1navA1 ARG 189 HA -0.02 0.06 0.65 -0.75 4.34 4.28 1navA1 ARG 189 HB2 -0.12 0.23 -0.06 -0.04 1.90 1.91 1navA1 ARG 189 HB3 -0.05 0.01 -0.08 -0.04 1.80 1.63 1navA1 ARG 189 HG2 -0.02 0.41 0.02 -0.04 1.67 2.04 1navA1 ARG 189 HG3 -0.10 -0.13 0.04 -0.04 1.67 1.43 1navA1 ARG 189 HD2 -0.27 -0.02 -0.18 -0.04 3.22 2.70 1navA1 ARG 189 HD3 -0.11 0.02 -0.07 -0.04 3.22 3.02 1navA1 LYS 190 H -0.01 0.13 0.12 -0.55 8.42 8.12 1navA1 LYS 190 HA 0.14 0.04 0.60 -0.75 4.32 4.34 1navA1 PHE 191 H 0.41 0.07 0.18 -0.55 8.34 8.45 1navA1 PHE 191 HA 0.02 0.11 0.70 -0.75 4.62 4.69 1navA1 PHE 191 HB2 0.01 -0.07 0.06 -0.04 3.15 3.10 1navA1 PHE 191 HB3 0.02 0.04 0.01 -0.04 3.06 3.08 1navA1 PHE 191 HD2 0.02 -0.01 0.03 -0.04 7.28 7.27 1navA1 PHE 191 HE2 0.01 0.04 -0.03 -0.04 7.38 7.37 1navA1 PHE 191 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 1navA1 LEU 192 H 0.13 0.44 0.27 -0.55 8.37 8.66 1navA1 LEU 192 HA 0.03 0.13 0.67 -0.75 4.35 4.43 1navA1 LEU 192 HB2 0.04 0.04 0.04 -0.04 1.64 1.72 1navA1 LEU 192 HB3 0.08 -0.07 0.20 -0.04 1.64 1.81 1navA1 LEU 192 HG -0.03 0.05 -0.09 -0.04 1.64 1.52 1navA1 LEU 192 HD13 -0.12 0.00 -0.01 -0.04 0.93 0.76 1navA1 LEU 192 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.71 1navA1 PRO 193 HA 0.03 0.01 0.39 -0.51 4.44 4.36 1navA1 PRO 193 HB2 -0.00 -0.06 0.10 -0.04 2.28 2.27 1navA1 PRO 193 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1navA1 PRO 193 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 1navA1 PRO 193 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1navA1 PRO 193 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1navA1 PRO 193 HD3 0.02 0.34 0.30 -0.04 3.65 4.27 1navA1 ASP 194 H 0.02 0.15 0.17 -0.55 8.40 8.20 1navA1 ASP 194 HA 0.04 0.15 0.38 -0.75 4.63 4.44 1navA1 ASP 194 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 1navA1 ASP 194 HB3 0.02 0.01 0.12 -0.04 2.70 2.80 1navA1 ASP 195 H 0.01 0.01 -0.58 -0.55 8.40 7.29 1navA1 ASP 195 HA 0.01 0.16 0.63 -0.75 4.63 4.67 1navA1 ASP 195 HB2 0.00 0.00 0.08 -0.04 2.71 2.76 1navA1 ASP 195 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 1navA1 ILE 196 H 0.01 0.62 -0.26 -0.55 8.25 8.07 1navA1 ILE 196 HA -0.01 0.01 0.69 -0.75 4.18 4.12 1navA1 ILE 196 HB -0.02 0.18 0.08 -0.04 1.89 2.09 1navA1 ILE 196 HG12 -0.03 -0.02 -0.10 -0.04 1.49 1.30 1navA1 ILE 196 HG13 -0.01 -0.11 -0.07 -0.04 1.21 0.97 1navA1 ILE 196 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.58 1navA1 ILE 196 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.79 1navA1 GLY 197 H 0.02 0.13 0.14 -0.55 8.43 8.16 1navA1 GLY 197 HA2 0.05 -0.01 0.26 -0.51 4.01 3.79 1navA1 GLY 197 HA3 0.07 0.08 0.43 -0.51 4.01 4.07 1navA1 GLN 198 H 0.02 0.14 -0.18 -0.55 8.47 7.91 1navA1 GLN 198 HA 0.02 0.05 0.49 -0.75 4.36 4.16 1navA1 SER 199 H 0.02 0.12 0.07 -0.55 8.46 8.12 1navA1 SER 199 HA 0.02 0.11 0.16 -0.75 4.49 4.02 1navA1 PRO 205 HA 0.00 -0.02 0.15 -0.51 4.44 4.06 1navA1 PRO 205 HB2 0.01 -0.04 0.19 -0.04 2.28 2.40 1navA1 PRO 205 HB3 0.01 0.02 0.17 -0.04 2.02 2.18 1navA1 PRO 205 HG2 0.00 0.02 0.01 -0.04 2.03 2.01 1navA1 PRO 205 HG3 0.00 0.00 0.10 -0.04 2.03 2.09 1navA1 PRO 205 HD2 0.00 -0.01 -0.01 -0.04 3.68 3.62 1navA1 PRO 205 HD3 0.00 -0.00 0.02 -0.04 3.65 3.63 1navA1 ASP 206 H 0.01 0.24 -0.04 -0.55 8.40 8.06 1navA1 ASP 206 HA 0.01 0.17 0.82 -0.75 4.63 4.88 1navA1 ASP 206 HB2 0.01 0.06 -0.13 -0.04 2.71 2.61 1navA1 ASP 206 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 1navA1 GLY 207 H 0.01 0.21 0.05 -0.55 8.43 8.15 1navA1 GLY 207 HA2 0.00 0.08 0.41 -0.51 4.01 4.00 1navA1 GLY 207 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 1navA1 ASP 208 H 0.03 0.03 -0.38 -0.55 8.40 7.52 1navA1 ASP 208 HA 0.03 0.26 0.87 -0.75 4.63 5.03 1navA1 ASP 208 HB2 -0.06 -0.07 -0.09 -0.04 2.71 2.45 1navA1 ASP 208 HB3 0.00 0.01 0.13 -0.04 2.70 2.80 1navA1 LYS 209 H 0.05 0.29 -0.22 -0.55 8.42 7.98 1navA1 LYS 209 HA 0.05 0.12 0.69 -0.75 4.32 4.42 1navA1 VAL 210 H -0.02 0.19 0.13 -0.55 8.24 7.98 1navA1 VAL 210 HA 0.05 0.27 0.88 -0.75 4.13 4.57 1navA1 VAL 210 HB -0.14 0.00 0.03 -0.04 2.12 1.97 1navA1 VAL 210 HG13 -0.07 -0.01 -0.39 -0.04 0.97 0.45 1navA1 VAL 210 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 1navA1 ASP 211 H 0.07 0.61 0.15 -0.55 8.40 8.69 1navA1 ASP 211 HA 0.03 0.04 0.50 -0.75 4.63 4.44 1navA1 ASP 211 HB2 0.05 0.11 0.05 -0.04 2.71 2.88 1navA1 ASP 211 HB3 0.09 0.04 -0.00 -0.04 2.70 2.79 1navA1 LEU 212 H 0.02 0.24 0.26 -0.55 8.37 8.35 1navA1 LEU 212 HA 0.09 0.15 0.31 -0.75 4.35 4.14 1navA1 LEU 212 HB2 0.03 -0.07 0.14 -0.04 1.64 1.69 1navA1 LEU 212 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 1navA1 LEU 212 HG -0.01 0.05 0.19 -0.04 1.64 1.83 1navA1 LEU 212 HD13 0.00 -0.00 0.09 -0.04 0.93 0.98 1navA1 LEU 212 HD23 -0.08 0.06 0.04 -0.04 0.89 0.86 1navA1 GLU 213 H 0.03 0.06 -0.17 -0.55 8.60 7.99 1navA1 GLU 213 HA 0.01 0.12 0.42 -0.75 4.29 4.09 1navA1 GLU 213 HB2 0.00 0.05 0.09 -0.04 2.09 2.20 1navA1 GLU 213 HB3 0.00 -0.10 0.11 -0.04 1.99 1.97 1navA1 GLU 213 HG2 -0.04 -0.01 -0.24 -0.04 2.34 2.00 1navA1 GLU 213 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.28 1navA1 ALA 214 H 0.02 0.05 -0.16 -0.55 8.40 7.76 1navA1 ALA 214 HA -0.25 0.04 0.33 -0.75 4.34 3.71 1navA1 ALA 214 HB3 0.10 0.03 -0.02 -0.04 1.41 1.48 1navA1 PHE 215 H 0.22 0.60 -0.10 -0.55 8.34 8.50 1navA1 PHE 215 HA 0.19 0.10 0.41 -0.75 4.62 4.57 1navA1 PHE 215 HB2 0.04 0.10 0.02 -0.04 3.15 3.27 1navA1 PHE 215 HB3 -0.01 0.01 0.09 -0.04 3.06 3.11 1navA1 PHE 215 HD2 -0.01 0.13 -0.02 -0.04 7.28 7.33 1navA1 PHE 215 HE2 -0.18 -0.03 -0.15 -0.04 7.38 6.98 1navA1 PHE 215 HZ -1.44 -0.01 -0.17 -0.04 7.32 5.66 1navA1 SER 216 H 0.07 0.55 -0.26 -0.55 8.46 8.27 1navA1 SER 216 HA -0.17 0.05 0.43 -0.75 4.49 4.05 1navA1 SER 216 HB2 0.04 0.03 0.15 -0.04 3.95 4.12 1navA1 SER 216 HB3 -0.04 0.09 0.19 -0.04 3.93 4.12 1navA1 GLU 217 H -0.22 0.48 -0.08 -0.55 8.60 8.24 1navA1 GLU 217 HA -0.18 -0.00 0.39 -0.75 4.29 3.74 1navA1 GLU 217 HB2 -0.59 0.14 0.17 -0.04 2.09 1.76 1navA1 GLU 217 HB3 -0.36 -0.05 -0.00 -0.04 1.99 1.53 1navA1 GLU 217 HG2 -0.17 0.15 0.05 -0.04 2.34 2.32 1navA1 GLU 217 HG3 -0.19 -0.07 -0.01 -0.04 2.34 2.03 1navA1 PHE 218 H -0.38 0.51 -0.22 -0.55 8.34 7.70 1navA1 PHE 218 HA -0.13 0.03 0.50 -0.75 4.62 4.26 1navA1 PHE 218 HB2 -0.25 0.17 0.07 -0.04 3.15 3.09 1navA1 PHE 218 HB3 -0.17 -0.07 -0.04 -0.04 3.06 2.74 1navA1 PHE 218 HD2 -0.03 0.04 -0.15 -0.04 7.28 7.09 1navA1 PHE 218 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.22 1navA1 PHE 218 HZ 0.04 -0.12 -0.39 -0.04 7.32 6.81 1navA1 THR 219 H -0.38 0.63 0.01 -0.55 8.28 7.99 1navA1 THR 219 HA -0.49 -0.02 0.55 -0.75 4.39 3.68 1navA1 THR 219 HB -0.44 -0.07 0.21 -0.04 4.32 3.98 1navA1 THR 219 HG23 -1.29 0.08 0.04 -0.04 1.22 0.02 1navA1 LYS 220 H -0.18 0.43 -0.32 -0.55 8.42 7.81 1navA1 LYS 220 HA -0.09 0.04 0.49 -0.75 4.32 4.01 1navA1 LYS 220 HB2 -0.11 0.17 0.13 -0.04 1.87 2.03 1navA1 LYS 220 HB3 -0.07 -0.05 0.02 -0.04 1.79 1.65 1navA1 LYS 220 HG2 -0.05 -0.05 0.07 -0.04 1.46 1.38 1navA1 LYS 220 HG3 -0.08 0.11 0.04 -0.04 1.46 1.49 1navA1 LYS 220 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.58 1navA1 LYS 220 HD3 -0.04 -0.05 -0.01 -0.04 1.68 1.55 1navA1 LYS 220 HE2 -0.08 0.03 -0.17 -0.04 2.99 2.72 1navA1 LYS 220 HE3 -0.08 0.06 0.00 -0.04 2.99 2.93 1navA1 ILE 221 H -0.09 0.31 -0.45 -0.55 8.25 7.47 1navA1 ILE 221 HA -0.04 0.20 0.97 -0.75 4.18 4.56 1navA1 ILE 221 HB -0.02 -0.06 0.12 -0.04 1.89 1.88 1navA1 ILE 221 HG12 -0.00 0.14 0.11 -0.04 1.49 1.70 1navA1 ILE 221 HG13 -0.01 0.00 -0.28 -0.04 1.21 0.88 1navA1 ILE 221 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 1navA1 ILE 221 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.78 1navA1 ILE 222 H -0.14 0.30 -0.18 -0.55 8.25 7.68 1navA1 ILE 222 HA -0.06 0.09 0.58 -0.75 4.18 4.03 1navA1 ILE 222 HB -0.29 0.19 0.11 -0.04 1.89 1.86 1navA1 ILE 222 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.35 1navA1 ILE 222 HG13 -0.01 -0.09 0.09 -0.04 1.21 1.17 1navA1 ILE 222 HG23 -0.45 0.07 -0.00 -0.04 0.93 0.50 1navA1 ILE 222 HD13 -0.12 0.01 -0.06 -0.04 0.88 0.66 1navA1 THR 223 H -0.05 0.27 -0.12 -0.55 8.28 7.83 1navA1 THR 223 HA 0.04 -0.00 0.36 -0.75 4.39 4.03 1navA1 THR 223 HB 0.00 0.12 0.04 -0.04 4.32 4.43 1navA1 THR 223 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.17 1navA1 PRO 224 HA 0.00 0.05 0.47 -0.51 4.44 4.45 1navA1 PRO 224 HB2 -0.01 0.11 0.04 -0.04 2.28 2.37 1navA1 PRO 224 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1navA1 PRO 224 HG2 -0.02 0.11 0.06 -0.04 2.03 2.14 1navA1 PRO 224 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 1navA1 PRO 224 HD2 -0.03 0.13 -0.36 -0.04 3.68 3.38 1navA1 PRO 224 HD3 -0.02 0.07 0.01 -0.04 3.65 3.68 1navA1 ALA 225 H -0.01 0.37 -0.24 -0.55 8.40 7.97 1navA1 ALA 225 HA -0.01 0.05 0.38 -0.75 4.34 4.01 1navA1 ALA 225 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 1navA1 ILE 226 H 0.02 0.58 -0.22 -0.55 8.25 8.07 1navA1 ILE 226 HA 0.01 0.04 0.46 -0.75 4.18 3.93 1navA1 ILE 226 HB 0.04 0.07 0.10 -0.04 1.89 2.05 1navA1 ILE 226 HG12 0.10 -0.03 -0.05 -0.04 1.49 1.47 1navA1 ILE 226 HG13 0.10 0.13 0.02 -0.04 1.21 1.41 1navA1 ILE 226 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1navA1 ILE 226 HD13 0.27 -0.02 -0.19 -0.04 0.88 0.90 1navA1 THR 227 H 0.01 0.51 -0.15 -0.55 8.28 8.09 1navA1 THR 227 HA 0.01 -0.04 0.42 -0.75 4.39 4.03 1navA1 THR 227 HB 0.01 0.13 0.23 -0.04 4.32 4.64 1navA1 THR 227 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1navA1 ARG 228 H 0.00 0.57 -0.22 -0.55 8.46 8.26 1navA1 ARG 228 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 1navA1 ARG 228 HB2 -0.01 0.09 0.14 -0.04 1.90 2.08 1navA1 ARG 228 HB3 -0.00 0.37 0.15 -0.04 1.80 2.28 1navA1 ARG 228 HG2 -0.00 -0.10 -0.02 -0.04 1.67 1.51 1navA1 ARG 228 HG3 -0.01 0.20 -0.04 -0.04 1.67 1.78 1navA1 ARG 228 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 1navA1 ARG 228 HD3 -0.02 -0.01 -0.21 -0.04 3.22 2.93 1navA1 VAL 229 H 0.00 0.35 -0.23 -0.55 8.24 7.81 1navA1 VAL 229 HA 0.05 0.07 0.47 -0.75 4.13 3.96 1navA1 VAL 229 HB -0.01 0.11 0.17 -0.04 2.12 2.34 1navA1 VAL 229 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.77 1navA1 VAL 229 HG23 -0.03 0.07 0.04 -0.04 0.95 0.99 1navA1 VAL 230 H 0.00 0.51 -0.08 -0.55 8.24 8.12 1navA1 VAL 230 HA -0.05 0.00 0.40 -0.75 4.13 3.73 1navA1 VAL 230 HB 0.01 0.13 0.15 -0.04 2.12 2.37 1navA1 VAL 230 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1navA1 VAL 230 HG23 -0.00 0.05 0.02 -0.04 0.95 0.98 1navA1 ASP 231 H 0.02 0.64 -0.17 -0.55 8.40 8.35 1navA1 ASP 231 HA 0.01 -0.05 0.34 -0.75 4.63 4.18 1navA1 ASP 231 HB2 0.04 0.16 0.15 -0.04 2.71 3.02 1navA1 ASP 231 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.64 1navA1 PHE 232 H 0.13 0.43 -0.36 -0.55 8.34 7.99 1navA1 PHE 232 HA -0.04 0.10 0.38 -0.75 4.62 4.31 1navA1 PHE 232 HB2 -0.02 0.09 0.07 -0.04 3.15 3.24 1navA1 PHE 232 HB3 -0.09 0.12 0.20 -0.04 3.06 3.25 1navA1 PHE 232 HD2 -0.08 0.08 -0.34 -0.04 7.28 6.89 1navA1 PHE 232 HE2 -0.13 0.01 -0.19 -0.04 7.38 7.04 1navA1 PHE 232 HZ -0.22 -0.02 -0.06 -0.04 7.32 6.97 1navA1 ALA 233 H -0.15 0.57 -0.13 -0.55 8.40 8.14 1navA1 ALA 233 HA -0.76 -0.03 0.33 -0.75 4.34 3.13 1navA1 ALA 233 HB3 -1.28 0.01 0.06 -0.04 1.41 0.16 1navA1 LYS 234 H -0.10 0.59 -0.18 -0.55 8.42 8.18 1navA1 LYS 234 HA 0.27 -0.03 0.33 -0.75 4.32 4.13 1navA1 LYS 234 HB2 0.02 0.15 0.07 -0.04 1.87 2.07 1navA1 LYS 234 HB3 0.06 -0.08 0.04 -0.04 1.79 1.76 1navA1 LYS 234 HG2 0.16 -0.07 0.00 -0.04 1.46 1.51 1navA1 LYS 234 HG3 0.11 0.23 0.04 -0.04 1.46 1.80 1navA1 LYS 234 HD2 0.06 -0.07 -0.11 -0.04 1.69 1.53 1navA1 LYS 234 HD3 0.03 0.02 -0.12 -0.04 1.68 1.57 1navA1 LYS 234 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1navA1 LYS 234 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.93 1navA1 LYS 235 H -0.15 0.44 -0.61 -0.55 8.42 7.54 1navA1 LYS 235 HA -0.02 0.06 0.61 -0.75 4.32 4.23 1navA1 LYS 235 HB2 -0.12 0.18 0.11 -0.04 1.87 2.00 1navA1 LYS 235 HB3 -0.03 -0.13 0.16 -0.04 1.79 1.75 1navA1 LYS 235 HG2 -0.00 -0.10 -0.04 -0.04 1.46 1.28 1navA1 LYS 235 HG3 -0.02 0.16 -0.03 -0.04 1.46 1.53 1navA1 LYS 235 HD2 0.02 0.16 -0.01 -0.04 1.69 1.81 1navA1 LYS 235 HD3 0.01 -0.10 -0.01 -0.04 1.68 1.54 1navA1 LYS 235 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.83 1navA1 LYS 235 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1navA1 LEU 236 H -0.07 0.57 -0.38 -0.55 8.37 7.94 1navA1 LEU 236 HA -0.02 0.15 0.87 -0.75 4.35 4.60 1navA1 LEU 236 HB2 -0.08 0.07 0.17 -0.04 1.64 1.77 1navA1 LEU 236 HB3 0.04 -0.14 0.01 -0.04 1.64 1.51 1navA1 LEU 236 HG -0.74 0.27 -0.08 -0.04 1.64 1.06 1navA1 LEU 236 HD13 -0.45 -0.02 -0.05 -0.04 0.93 0.37 1navA1 LEU 236 HD23 -0.18 0.02 -0.15 -0.04 0.89 0.53 1navA1 PRO 237 HA 0.03 0.10 0.37 -0.51 4.44 4.42 1navA1 PRO 237 HB2 0.03 -0.08 0.13 -0.04 2.28 2.31 1navA1 PRO 237 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1navA1 PRO 237 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1navA1 PRO 237 HG3 0.02 0.09 0.06 -0.04 2.03 2.17 1navA1 PRO 237 HD2 0.06 0.04 0.20 -0.04 3.68 3.94 1navA1 PRO 237 HD3 0.03 0.41 0.21 -0.04 3.65 4.25 1navA1 MET 238 H 0.08 0.13 -0.10 -0.55 8.47 8.02 1navA1 MET 238 HA 0.03 0.04 0.29 -0.75 4.52 4.12 1navA1 MET 238 HB2 0.15 0.03 -0.01 -0.04 2.15 2.28 1navA1 MET 238 HB3 0.08 0.04 0.04 -0.04 2.03 2.14 1navA1 MET 238 HG2 0.01 0.01 0.02 -0.04 2.63 2.63 1navA1 MET 238 HG3 0.02 -0.07 0.04 -0.04 2.56 2.51 1navA1 MET 238 HE3 -0.22 -0.00 0.02 -0.04 2.10 1.86 1navA1 PHE 239 H 0.16 0.39 -0.64 -0.55 8.34 7.70 1navA1 PHE 239 HA -0.01 0.07 0.71 -0.75 4.62 4.63 1navA1 PHE 239 HB2 -0.05 -0.10 -0.00 -0.04 3.15 2.96 1navA1 PHE 239 HB3 -0.07 0.34 0.19 -0.04 3.06 3.47 1navA1 PHE 239 HD2 -0.04 0.06 -0.30 -0.04 7.28 6.96 1navA1 PHE 239 HE2 -0.02 0.00 -0.10 -0.04 7.38 7.22 1navA1 PHE 239 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.22 1navA1 SER 240 H 0.13 0.54 0.13 -0.55 8.46 8.72 1navA1 SER 240 HA -0.08 0.01 0.36 -0.75 4.49 4.03 1navA1 GLU 241 H -0.05 0.34 -0.40 -0.55 8.60 7.94 1navA1 GLU 241 HA -0.06 0.05 0.42 -0.75 4.29 3.95 1navA1 GLU 241 HB2 -0.04 0.02 -0.11 -0.04 2.09 1.91 1navA1 GLU 241 HB3 -0.03 -0.09 0.07 -0.04 1.99 1.89 1navA1 GLU 241 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1navA1 GLU 241 HG3 -0.01 0.41 0.04 -0.04 2.34 2.74 1navA1 LEU 242 H -0.24 0.66 -0.40 -0.55 8.37 7.84 1navA1 LEU 242 HA -0.10 -0.00 0.59 -0.75 4.35 4.08 1navA1 LEU 242 HB2 -0.43 0.23 0.11 -0.04 1.64 1.51 1navA1 LEU 242 HB3 -0.18 -0.15 0.08 -0.04 1.64 1.35 1navA1 LEU 242 HG -0.09 0.13 0.05 -0.04 1.64 1.69 1navA1 LEU 242 HD13 -0.08 -0.03 0.04 -0.04 0.93 0.82 1navA1 LEU 242 HD23 -0.04 -0.07 0.03 -0.04 0.89 0.78 1navA1 PRO 243 HA -0.07 0.13 0.49 -0.51 4.44 4.48 1navA1 PRO 243 HB2 -0.05 -0.20 0.10 -0.04 2.28 2.08 1navA1 PRO 243 HB3 -0.04 0.06 0.16 -0.04 2.02 2.16 1navA1 PRO 243 HG2 -0.04 -0.05 0.15 -0.04 2.03 2.05 1navA1 PRO 243 HG3 -0.04 0.15 0.13 -0.04 2.03 2.22 1navA1 PRO 243 HD2 -0.07 -0.04 0.26 -0.04 3.68 3.80 1navA1 PRO 243 HD3 -0.07 0.23 0.28 -0.04 3.65 4.05 1navA1 CYS 244 H -0.05 0.17 0.19 -0.55 8.50 8.26 1navA1 CYS 244 HA -0.07 0.18 0.36 -0.75 4.58 4.29 1navA1 CYS 244 HB2 -0.03 0.06 0.17 -0.04 2.97 3.13 1navA1 CYS 244 HB3 -0.03 -0.06 0.12 -0.04 2.97 2.96 1navA1 GLU 245 H -0.03 0.07 -0.13 -0.55 8.60 7.96 1navA1 GLU 245 HA -0.01 0.10 0.35 -0.75 4.29 3.97 1navA1 GLU 245 HB2 -0.02 -0.07 0.04 -0.04 2.09 2.00 1navA1 GLU 245 HB3 -0.01 0.10 0.01 -0.04 1.99 2.05 1navA1 GLU 245 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 1navA1 GLU 245 HG3 -0.02 -0.08 0.07 -0.04 2.34 2.28 1navA1 ASP 246 H -0.05 0.11 -0.33 -0.55 8.40 7.59 1navA1 ASP 246 HA -0.01 0.04 0.46 -0.75 4.63 4.37 1navA1 ASP 246 HB2 -0.08 0.21 0.14 -0.04 2.71 2.94 1navA1 ASP 246 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.67 1navA1 GLN 247 H -0.11 0.51 -0.12 -0.55 8.47 8.20 1navA1 GLN 247 HA 0.11 0.02 0.32 -0.75 4.36 4.06 1navA1 GLN 247 HB2 -0.05 0.09 0.10 -0.04 2.15 2.24 1navA1 GLN 247 HB3 0.17 -0.03 -0.02 -0.04 2.02 2.10 1navA1 GLN 247 HG2 -1.48 0.02 -0.07 -0.04 2.40 0.83 1navA1 GLN 247 HG3 -0.39 0.03 -0.13 -0.04 2.39 1.85 1navA1 GLN 247 HE21 -0.20 -0.01 -0.00 -0.04 6.97 6.72 1navA1 GLN 247 HE22 -0.83 0.03 -0.16 -0.04 7.69 6.69 1navA1 ILE 248 H 0.01 0.45 -0.33 -0.55 8.25 7.83 1navA1 ILE 248 HA 0.03 0.01 0.35 -0.75 4.18 3.82 1navA1 ILE 248 HB 0.00 0.15 0.16 -0.04 1.89 2.16 1navA1 ILE 248 HG12 -0.00 0.32 0.01 -0.04 1.49 1.77 1navA1 ILE 248 HG13 -0.00 -0.07 -0.04 -0.04 1.21 1.05 1navA1 ILE 248 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1navA1 ILE 248 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 1navA1 ILE 249 H 0.01 0.46 -0.01 -0.55 8.25 8.16 1navA1 ILE 249 HA 0.00 0.04 0.38 -0.75 4.18 3.85 1navA1 ILE 249 HB 0.02 0.01 0.12 -0.04 1.89 2.00 1navA1 ILE 249 HG12 0.00 0.00 0.03 -0.04 1.49 1.49 1navA1 ILE 249 HG13 0.00 0.10 0.11 -0.04 1.21 1.38 1navA1 ILE 249 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 1navA1 ILE 249 HD13 0.00 -0.00 -0.21 -0.04 0.88 0.63 1navA1 LEU 250 H 0.07 0.60 -0.16 -0.55 8.37 8.34 1navA1 LEU 250 HA 0.05 0.04 0.47 -0.75 4.35 4.15 1navA1 LEU 250 HB2 0.26 0.04 0.13 -0.04 1.64 2.03 1navA1 LEU 250 HB3 0.13 0.10 0.03 -0.04 1.64 1.86 1navA1 LEU 250 HG 0.10 0.06 -0.04 -0.04 1.64 1.71 1navA1 LEU 250 HD13 0.23 -0.01 -0.08 -0.04 0.93 1.02 1navA1 LEU 250 HD23 0.06 -0.02 0.07 -0.04 0.89 0.96 1navA1 LEU 251 H 0.09 0.66 -0.03 -0.55 8.37 8.54 1navA1 LEU 251 HA -0.03 -0.03 0.41 -0.75 4.35 3.94 1navA1 LEU 251 HB2 0.06 0.34 0.25 -0.04 1.64 2.25 1navA1 LEU 251 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.56 1navA1 LEU 251 HG -0.04 -0.07 -0.02 -0.04 1.64 1.48 1navA1 LEU 251 HD13 -0.13 0.00 -0.04 -0.04 0.93 0.71 1navA1 LEU 251 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 1navA1 LYS 252 H -0.02 0.73 -0.05 -0.55 8.42 8.52 1navA1 LYS 252 HA -0.15 0.04 0.49 -0.75 4.32 3.95 1navA1 LYS 252 HB2 -0.03 0.01 0.12 -0.04 1.87 1.93 1navA1 LYS 252 HB3 -0.06 0.05 0.10 -0.04 1.79 1.83 1navA1 LYS 252 HG2 -0.14 0.00 0.11 -0.04 1.46 1.40 1navA1 LYS 252 HG3 -0.06 0.12 0.07 -0.04 1.46 1.55 1navA1 LYS 252 HD2 -0.05 -0.12 -0.06 -0.04 1.69 1.42 1navA1 LYS 252 HD3 -0.03 -0.10 -0.09 -0.04 1.68 1.42 1navA1 LYS 252 HE2 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1navA1 LYS 252 HE3 -0.10 0.15 -0.03 -0.04 2.99 2.97 1navA1 GLY 253 H -0.00 0.38 -0.43 -0.55 8.43 7.83 1navA1 GLY 253 HA2 0.02 0.02 0.49 -0.51 4.01 4.02 1navA1 GLY 253 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 1navA1 CYS 254 H -0.01 0.33 -0.18 -0.55 8.50 8.09 1navA1 CYS 254 HA -0.00 0.11 0.95 -0.75 4.58 4.88 1navA1 CYS 254 HB2 -0.03 -0.16 -0.10 -0.04 2.97 2.64 1navA1 CYS 254 HB3 -0.01 0.23 -0.27 -0.04 2.97 2.88 1navA1 CYS 255 H -0.02 0.49 0.07 -0.55 8.50 8.50 1navA1 CYS 255 HA -0.03 0.02 0.38 -0.75 4.58 4.21 1navA1 CYS 255 HB2 -0.10 0.28 0.17 -0.04 2.97 3.27 1navA1 CYS 255 HB3 -0.10 0.02 0.10 -0.04 2.97 2.95 1navA1 MET 256 H 0.15 0.25 -0.14 -0.55 8.47 8.18 1navA1 MET 256 HA -0.00 0.06 0.38 -0.75 4.52 4.20 1navA1 MET 256 HB2 -0.04 0.07 0.04 -0.04 2.15 2.18 1navA1 MET 256 HB3 0.02 0.02 0.03 -0.04 2.03 2.05 1navA1 MET 256 HG2 -0.37 0.07 -0.06 -0.04 2.63 2.24 1navA1 MET 256 HG3 -0.14 -0.04 -0.32 -0.04 2.56 2.02 1navA1 MET 256 HE3 -0.17 -0.00 -0.09 -0.04 2.10 1.80 1navA1 GLU 257 H -0.01 0.15 -0.35 -0.55 8.60 7.84 1navA1 GLU 257 HA -0.06 0.04 0.35 -0.75 4.29 3.86 1navA1 GLU 257 HB2 -0.04 0.14 0.11 -0.04 2.09 2.26 1navA1 GLU 257 HB3 -0.06 -0.01 -0.09 -0.04 1.99 1.78 1navA1 GLU 257 HG2 -0.04 -0.02 -0.19 -0.04 2.34 2.05 1navA1 GLU 257 HG3 -0.03 0.19 -0.11 -0.04 2.34 2.35 1navA1 ILE 258 H -0.06 0.72 -0.05 -0.55 8.25 8.31 1navA1 ILE 258 HA -0.13 0.01 0.41 -0.75 4.18 3.72 1navA1 ILE 258 HB -0.08 0.10 0.11 -0.04 1.89 1.97 1navA1 ILE 258 HG12 -0.17 -0.07 0.04 -0.04 1.49 1.25 1navA1 ILE 258 HG13 -0.08 0.10 0.05 -0.04 1.21 1.24 1navA1 ILE 258 HG23 -0.20 -0.01 -0.12 -0.04 0.93 0.56 1navA1 ILE 258 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 1navA1 MET 259 H -0.05 0.54 -0.21 -0.55 8.47 8.20 1navA1 MET 259 HA -0.06 0.04 0.42 -0.75 4.52 4.17 1navA1 MET 259 HB2 -0.03 0.17 0.16 -0.04 2.15 2.40 1navA1 MET 259 HB3 -0.05 -0.08 -0.06 -0.04 2.03 1.79 1navA1 MET 259 HG2 -0.02 -0.06 -0.04 -0.04 2.63 2.46 1navA1 MET 259 HG3 -0.01 0.04 -0.02 -0.04 2.56 2.53 1navA1 MET 259 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 1navA1 SER 260 H -0.08 0.61 -0.23 -0.55 8.46 8.21 1navA1 SER 260 HA -0.10 -0.02 0.42 -0.75 4.49 4.04 1navA1 SER 260 HB2 -0.08 0.12 0.15 -0.04 3.95 4.09 1navA1 SER 260 HB3 -0.09 -0.10 -0.02 -0.04 3.93 3.68 1navA1 LEU 261 H -0.10 0.62 -0.15 -0.55 8.37 8.20 1navA1 LEU 261 HA -0.11 -0.01 0.40 -0.75 4.35 3.88 1navA1 LEU 261 HB2 -0.12 0.02 0.06 -0.04 1.64 1.56 1navA1 LEU 261 HB3 -0.13 0.14 0.17 -0.04 1.64 1.77 1navA1 LEU 261 HG -0.13 -0.00 -0.26 -0.04 1.64 1.21 1navA1 LEU 261 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.71 1navA1 LEU 261 HD23 -0.18 -0.00 -0.09 -0.04 0.89 0.57 1navA1 ARG 262 H -0.09 0.63 -0.14 -0.55 8.46 8.31 1navA1 ARG 262 HA -0.04 0.00 0.30 -0.75 4.34 3.84 1navA1 ARG 262 HB2 -0.06 0.07 0.12 -0.04 1.90 1.99 1navA1 ARG 262 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.74 1navA1 ARG 262 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.54 1navA1 ARG 262 HG3 -0.10 0.30 0.11 -0.04 1.67 1.94 1navA1 ARG 262 HD2 -0.07 -0.04 -0.11 -0.04 3.22 2.97 1navA1 ARG 262 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1navA1 ALA 263 H -0.08 0.32 -0.51 -0.55 8.40 7.58 1navA1 ALA 263 HA -0.08 0.10 0.45 -0.75 4.34 4.05 1navA1 ALA 263 HB3 -0.12 -0.00 0.02 -0.04 1.41 1.27 1navA1 ALA 264 H -0.11 0.70 -0.01 -0.55 8.40 8.43 1navA1 ALA 264 HA -0.15 -0.03 0.35 -0.75 4.34 3.74 1navA1 ALA 264 HB3 -0.13 -0.01 0.04 -0.04 1.41 1.28 1navA1 VAL 265 H -0.05 0.57 -0.21 -0.55 8.24 8.00 1navA1 VAL 265 HA 0.02 0.07 0.49 -0.75 4.13 3.95 1navA1 VAL 265 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 1navA1 VAL 265 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 1navA1 VAL 265 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 1navA1 ARG 266 H -0.02 0.34 -0.39 -0.55 8.46 7.83 1navA1 ARG 266 HA -0.01 0.08 0.52 -0.75 4.34 4.18 1navA1 ARG 266 HB2 -0.04 0.06 0.21 -0.04 1.90 2.08 1navA1 ARG 266 HB3 -0.04 -0.13 0.20 -0.04 1.80 1.79 1navA1 ARG 266 HG2 -0.02 0.20 0.10 -0.04 1.67 1.90 1navA1 ARG 266 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 1navA1 ARG 266 HD2 -0.00 -0.00 -0.10 -0.04 3.22 3.07 1navA1 ARG 266 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.13 1navA1 TYR 267 H 0.08 0.25 -0.85 -0.55 8.29 7.22 1navA1 TYR 267 HA -0.11 0.06 0.58 -0.75 4.56 4.33 1navA1 TYR 267 HB2 -0.16 -0.04 0.11 -0.04 3.06 2.93 1navA1 TYR 267 HB3 -0.06 0.14 0.09 -0.04 2.98 3.11 1navA1 TYR 267 HD2 -0.09 0.07 -0.26 -0.04 7.15 6.84 1navA1 TYR 267 HE2 0.18 -0.06 -0.23 -0.04 6.85 6.71 1navA1 ASP 268 H -0.56 0.59 0.28 -0.55 8.40 8.16 1navA1 ASP 268 HA -0.29 0.27 0.93 -0.75 4.63 4.79 1navA1 ASP 268 HB2 -0.14 0.19 -0.04 -0.04 2.71 2.67 1navA1 ASP 268 HB3 -0.18 -0.10 0.13 -0.04 2.70 2.50 1navA1 PRO 269 HA -0.09 0.08 0.43 -0.51 4.44 4.35 1navA1 PRO 269 HB2 0.02 -0.01 0.06 -0.04 2.28 2.30 1navA1 PRO 269 HB3 0.11 0.03 0.08 -0.04 2.02 2.20 1navA1 PRO 269 HG2 0.06 0.05 0.08 -0.04 2.03 2.19 1navA1 PRO 269 HG3 0.17 0.09 0.02 -0.04 2.03 2.28 1navA1 PRO 269 HD2 -0.08 0.03 0.22 -0.04 3.68 3.81 1navA1 PRO 269 HD3 -0.17 0.44 0.22 -0.04 3.65 4.10 1navA1 GLU 270 H -0.06 0.14 -0.13 -0.55 8.60 8.00 1navA1 GLU 270 HA 0.01 0.06 0.34 -0.75 4.29 3.95 1navA1 SER 271 H 0.00 0.08 -0.12 -0.55 8.46 7.87 1navA1 SER 271 HA 0.08 0.11 0.50 -0.75 4.49 4.42 1navA1 SER 271 HB2 0.29 -0.01 0.01 -0.04 3.95 4.20 1navA1 SER 271 HB3 0.20 -0.01 0.03 -0.04 3.93 4.11 1navA1 ASP 272 H -0.04 0.21 -0.53 -0.55 8.40 7.49 1navA1 ASP 272 HA 0.17 0.05 0.32 -0.75 4.63 4.42 1navA1 ASP 272 HB2 0.13 0.11 -0.07 -0.04 2.71 2.84 1navA1 ASP 272 HB3 0.12 0.11 0.12 -0.04 2.70 3.00 1navA1 THR 273 H -0.03 0.23 0.03 -0.55 8.28 7.96 1navA1 THR 273 HA 0.54 0.12 0.90 -0.75 4.39 5.20 1navA1 THR 273 HB 0.10 0.07 0.02 -0.04 4.32 4.47 1navA1 THR 273 HG23 0.22 0.01 -0.40 -0.04 1.22 1.00 1navA1 LEU 274 H 0.17 0.48 0.32 -0.55 8.37 8.79 1navA1 LEU 274 HA -0.05 0.28 0.79 -0.75 4.35 4.62 1navA1 LEU 274 HB2 -0.10 -0.12 -0.05 -0.04 1.64 1.34 1navA1 LEU 274 HB3 -0.16 0.07 -0.11 -0.04 1.64 1.40 1navA1 LEU 274 HG -1.39 -0.09 -0.30 -0.04 1.64 -0.18 1navA1 LEU 274 HD13 -0.57 -0.03 -0.23 -0.04 0.93 0.06 1navA1 LEU 274 HD23 -0.29 0.07 -0.24 -0.04 0.89 0.39 1navA1 THR 275 H -0.07 0.33 0.00 -0.55 8.28 8.00 1navA1 THR 275 HA -0.08 0.38 1.04 -0.75 4.39 4.98 1navA1 THR 275 HB -0.06 0.03 0.06 -0.04 4.32 4.30 1navA1 THR 275 HG23 -0.07 -0.01 -0.65 -0.04 1.22 0.45 1navA1 LEU 276 H -0.02 0.70 0.16 -0.55 8.37 8.66 1navA1 LEU 276 HA -0.04 0.10 0.53 -0.75 4.35 4.19 1navA1 LEU 276 HB2 0.03 -0.01 0.03 -0.04 1.64 1.65 1navA1 LEU 276 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 1navA1 LEU 276 HG 0.03 0.05 -0.09 -0.04 1.64 1.58 1navA1 LEU 276 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 1navA1 LEU 276 HD23 -0.07 0.01 -0.16 -0.04 0.89 0.62 1navA1 SER 277 H -0.03 0.19 0.14 -0.55 8.46 8.21 1navA1 SER 277 HA -0.03 0.06 0.30 -0.75 4.49 4.07 1navA1 SER 277 HB2 -0.02 -0.02 -0.33 -0.04 3.95 3.54 1navA1 SER 277 HB3 -0.02 0.02 0.20 -0.04 3.93 4.08 1navA1 GLY 278 H -0.04 0.18 -0.82 -0.55 8.43 7.21 1navA1 GLY 278 HA2 -0.04 0.07 0.10 -0.51 4.01 3.64 1navA1 GLY 278 HA3 -0.03 0.10 0.30 -0.51 4.01 3.86 1navA1 GLU 279 H -0.04 0.50 -0.47 -0.55 8.60 8.05 1navA1 GLU 279 HA -0.04 0.15 0.85 -0.75 4.29 4.50 1navA1 GLU 279 HB2 -0.02 -0.09 -0.04 -0.04 2.09 1.91 1navA1 GLU 279 HB3 -0.02 0.04 -0.07 -0.04 1.99 1.89 1navA1 GLU 279 HG2 -0.02 0.12 -0.08 -0.04 2.34 2.32 1navA1 GLU 279 HG3 -0.03 0.09 -0.10 -0.04 2.34 2.27 1navA1 MET 280 H -0.03 0.20 0.11 -0.55 8.47 8.21 1navA1 MET 280 HA -0.05 0.34 0.57 -0.75 4.52 4.63 1navA1 MET 280 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 1navA1 MET 280 HB3 0.02 -0.09 0.09 -0.04 2.03 2.01 1navA1 MET 280 HG2 0.03 0.01 -0.36 -0.04 2.63 2.28 1navA1 MET 280 HG3 -0.01 0.05 -0.11 -0.04 2.56 2.45 1navA1 MET 280 HE3 0.29 -0.03 -0.13 -0.04 2.10 2.19 1navA1 ALA 281 H -0.16 0.50 0.29 -0.55 8.40 8.48 1navA1 ALA 281 HA -0.14 0.47 0.96 -0.75 4.34 4.89 1navA1 ALA 281 HB3 -0.69 -0.03 -0.03 -0.04 1.41 0.62 1navA1 VAL 282 H 0.05 0.55 0.33 -0.55 8.24 8.62 1navA1 VAL 282 HA 0.15 0.16 1.02 -0.75 4.13 4.70 1navA1 VAL 282 HB 0.27 -0.05 0.00 -0.04 2.12 2.30 1navA1 VAL 282 HG13 0.32 0.02 -0.27 -0.04 0.97 1.01 1navA1 VAL 282 HG23 0.15 0.02 -0.12 -0.04 0.95 0.95 1navA1 LYS 283 H 0.16 0.13 0.20 -0.55 8.42 8.36 1navA1 LYS 283 HA 0.13 0.34 0.84 -0.75 4.32 4.88 1navA1 LYS 283 HB2 0.06 -0.10 0.15 -0.04 1.87 1.94 1navA1 LYS 283 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.83 1navA1 LYS 283 HG2 0.15 -0.01 -0.07 -0.04 1.46 1.50 1navA1 LYS 283 HG3 0.09 0.01 0.04 -0.04 1.46 1.56 1navA1 LYS 283 HD2 0.04 -0.07 0.10 -0.04 1.69 1.73 1navA1 LYS 283 HD3 0.13 0.19 0.02 -0.04 1.68 1.99 1navA1 LYS 283 HE2 0.19 -0.03 -0.04 -0.04 2.99 3.07 1navA1 LYS 283 HE3 0.08 -0.10 0.02 -0.04 2.99 2.96 1navA1 ARG 284 H -0.71 0.35 0.18 -0.55 8.46 7.72 1navA1 ARG 284 HA -0.75 0.08 0.29 -0.75 4.34 3.21 1navA1 ARG 284 HB2 -1.54 0.12 0.12 -0.04 1.90 0.56 1navA1 ARG 284 HB3 -0.47 -0.03 0.12 -0.04 1.80 1.38 1navA1 ARG 284 HG2 -0.21 -0.05 -0.27 -0.04 1.67 1.10 1navA1 ARG 284 HG3 -0.30 0.04 -0.18 -0.04 1.67 1.19 1navA1 ARG 284 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.03 1navA1 ARG 284 HD3 -0.24 0.07 -0.01 -0.04 3.22 3.00 1navA1 GLU 285 H -0.14 0.13 -0.17 -0.55 8.60 7.87 1navA1 GLU 285 HA -0.04 0.05 0.40 -0.75 4.29 3.95 1navA1 GLU 285 HB2 -0.01 0.02 0.10 -0.04 2.09 2.17 1navA1 GLU 285 HB3 0.00 -0.01 0.09 -0.04 1.99 2.03 1navA1 GLU 285 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 1navA1 GLU 285 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 1navA1 GLN 286 H 0.05 0.10 -0.15 -0.55 8.47 7.93 1navA1 GLN 286 HA 0.13 0.19 0.50 -0.75 4.36 4.42 1navA1 GLN 286 HB2 0.22 -0.04 0.15 -0.04 2.15 2.45 1navA1 GLN 286 HB3 0.21 0.03 0.03 -0.04 2.02 2.26 1navA1 GLN 286 HG2 0.08 0.24 0.04 -0.04 2.40 2.72 1navA1 GLN 286 HG3 0.08 -0.17 0.12 -0.04 2.39 2.37 1navA1 GLN 286 HE21 0.07 0.27 -0.27 -0.04 6.97 7.00 1navA1 GLN 286 HE22 0.05 0.17 -0.04 -0.04 7.69 7.83 1navA1 LEU 287 H 0.13 0.46 -0.12 -0.55 8.37 8.30 1navA1 LEU 287 HA -0.32 0.06 0.34 -0.75 4.35 3.68 1navA1 LEU 287 HB2 0.05 0.01 -0.03 -0.04 1.64 1.63 1navA1 LEU 287 HB3 0.11 0.08 -0.00 -0.04 1.64 1.78 1navA1 LEU 287 HG -0.11 -0.09 -0.16 -0.04 1.64 1.25 1navA1 LEU 287 HD13 -0.70 0.00 -0.05 -0.04 0.93 0.14 1navA1 LEU 287 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 1navA1 LYS 288 H 0.04 0.50 -0.30 -0.55 8.42 8.10 1navA1 LYS 288 HA 0.03 -0.09 0.49 -0.75 4.32 4.00 1navA1 LYS 288 HB2 -0.00 0.01 0.07 -0.04 1.87 1.92 1navA1 LYS 288 HB3 0.01 0.13 0.21 -0.04 1.79 2.10 1navA1 LYS 288 HG2 0.02 0.03 -0.20 -0.04 1.46 1.27 1navA1 LYS 288 HG3 0.01 -0.08 0.00 -0.04 1.46 1.36 1navA1 LYS 288 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 1navA1 LYS 288 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 1navA1 LYS 288 HE2 -0.00 0.05 -0.06 -0.04 2.99 2.93 1navA1 LYS 288 HE3 -0.00 -0.10 -0.25 -0.04 2.99 2.60 1navA1 ASN 289 H 0.08 0.74 0.10 -0.55 8.53 8.90 1navA1 ASN 289 HA 0.07 0.12 0.52 -0.75 4.76 4.72 1navA1 ASN 289 HB2 0.09 0.10 0.13 -0.04 2.88 3.17 1navA1 ASN 289 HB3 0.07 -0.13 0.05 -0.04 2.79 2.74 1navA1 ASN 289 HD21 0.03 -0.25 -0.07 -0.04 7.03 6.70 1navA1 ASN 289 HD22 0.05 0.55 -0.23 -0.04 7.74 8.06 1navA1 GLY 290 H 0.22 0.50 -0.33 -0.55 8.43 8.28 1navA1 GLY 290 HA2 0.30 -0.06 0.34 -0.51 4.01 4.08 1navA1 GLY 290 HA3 0.61 0.06 0.17 -0.51 4.01 4.34 1navA1 GLY 291 H 0.13 0.23 -0.75 -0.55 8.43 7.50 1navA1 GLY 291 HA2 0.13 0.03 0.19 -0.51 4.01 3.85 1navA1 GLY 291 HA3 0.24 0.21 0.78 -0.51 4.01 4.73 1navA1 LEU 292 H 0.04 0.37 0.04 -0.55 8.37 8.27 1navA1 LEU 292 HA 0.08 0.12 0.42 -0.75 4.35 4.22 1navA1 LEU 292 HB2 -0.02 0.13 -0.07 -0.04 1.64 1.64 1navA1 LEU 292 HB3 0.02 -0.18 -0.14 -0.04 1.64 1.30 1navA1 LEU 292 HG -0.09 0.06 -0.07 -0.04 1.64 1.49 1navA1 LEU 292 HD13 -0.09 -0.01 -0.15 -0.04 0.93 0.64 1navA1 LEU 292 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 1navA1 GLY 293 H 0.05 0.43 -0.00 -0.55 8.43 8.36 1navA1 GLY 293 HA2 0.02 0.12 0.31 -0.51 4.01 3.96 1navA1 GLY 293 HA3 0.01 0.07 0.42 -0.51 4.01 4.00 1navA1 VAL 294 H -0.01 0.23 0.23 -0.55 8.24 8.14 1navA1 VAL 294 HA 0.00 0.03 0.42 -0.75 4.13 3.83 1navA1 VAL 294 HB -0.01 0.03 0.13 -0.04 2.12 2.23 1navA1 VAL 294 HG13 -0.01 0.03 0.03 -0.04 0.97 0.98 1navA1 VAL 294 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 1navA1 VAL 295 H 0.02 0.47 -0.15 -0.55 8.24 8.03 1navA1 VAL 295 HA 0.01 0.03 0.34 -0.75 4.13 3.75 1navA1 VAL 295 HB 0.04 0.11 0.03 -0.04 2.12 2.27 1navA1 VAL 295 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1navA1 VAL 295 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 1navA1 SER 296 H 0.03 0.36 -0.74 -0.55 8.46 7.56 1navA1 SER 296 HA 0.08 0.05 0.27 -0.75 4.49 4.14 1navA1 SER 296 HB2 0.03 -0.03 -0.33 -0.04 3.95 3.57 1navA1 SER 296 HB3 0.03 0.20 0.00 -0.04 3.93 4.12 1navA1 ASP 297 H 0.03 0.25 -0.18 -0.55 8.40 7.95 1navA1 ASP 297 HA 0.04 -0.02 0.38 -0.75 4.63 4.28 1navA1 ASP 297 HB2 0.01 0.21 0.20 -0.04 2.71 3.09 1navA1 ASP 297 HB3 0.00 -0.02 -0.00 -0.04 2.70 2.64 1navA1 ALA 298 H 0.02 0.52 -0.24 -0.55 8.40 8.15 1navA1 ALA 298 HA -0.01 0.01 0.38 -0.75 4.34 3.97 1navA1 ALA 298 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1navA1 ILE 299 H 0.01 0.58 -0.13 -0.55 8.25 8.17 1navA1 ILE 299 HA -0.10 0.05 0.43 -0.75 4.18 3.81 1navA1 ILE 299 HB -0.05 0.05 0.07 -0.04 1.89 1.92 1navA1 ILE 299 HG12 -0.08 -0.02 -0.02 -0.04 1.49 1.33 1navA1 ILE 299 HG13 -0.04 0.12 0.03 -0.04 1.21 1.27 1navA1 ILE 299 HG23 -0.21 0.00 -0.12 -0.04 0.93 0.56 1navA1 ILE 299 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.65 1navA1 PHE 300 H 0.17 0.52 -0.18 -0.55 8.34 8.30 1navA1 PHE 300 HA -0.20 0.08 0.43 -0.75 4.62 4.18 1navA1 PHE 300 HB2 -0.07 0.09 0.14 -0.04 3.15 3.28 1navA1 PHE 300 HB3 -0.11 -0.01 -0.04 -0.04 3.06 2.85 1navA1 PHE 300 HD2 0.01 0.16 -0.07 -0.04 7.28 7.35 1navA1 PHE 300 HE2 0.11 0.05 -0.24 -0.04 7.38 7.25 1navA1 PHE 300 HZ 0.07 0.18 -0.24 -0.04 7.32 7.28 1navA1 GLU 301 H 0.03 0.60 -0.11 -0.55 8.60 8.57 1navA1 GLU 301 HA -0.05 -0.02 0.36 -0.75 4.29 3.83 1navA1 GLU 301 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.14 1navA1 GLU 301 HB3 -0.03 0.14 0.17 -0.04 1.99 2.23 1navA1 GLU 301 HG2 -0.05 0.01 -0.25 -0.04 2.34 2.02 1navA1 GLU 301 HG3 -0.03 -0.05 0.01 -0.04 2.34 2.24 1navA1 LEU 302 H -0.10 0.45 -0.33 -0.55 8.37 7.85 1navA1 LEU 302 HA -0.12 -0.01 0.41 -0.75 4.35 3.87 1navA1 LEU 302 HB2 -0.11 -0.02 0.05 -0.04 1.64 1.52 1navA1 LEU 302 HB3 -0.13 0.10 0.14 -0.04 1.64 1.71 1navA1 LEU 302 HG -0.15 0.03 -0.30 -0.04 1.64 1.18 1navA1 LEU 302 HD13 -0.18 -0.03 -0.01 -0.04 0.93 0.68 1navA1 LEU 302 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 1navA1 GLY 303 H -0.24 0.57 -0.12 -0.55 8.43 8.09 1navA1 GLY 303 HA2 -0.14 0.09 0.40 -0.51 4.01 3.85 1navA1 GLY 303 HA3 -0.37 0.05 0.38 -0.51 4.01 3.56 1navA1 LYS 304 H -0.41 0.64 -0.16 -0.55 8.42 7.94 1navA1 LYS 304 HA -0.13 0.02 0.35 -0.75 4.32 3.80 1navA1 LYS 304 HB2 -0.12 0.11 0.14 -0.04 1.87 1.96 1navA1 LYS 304 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.65 1navA1 LYS 304 HG2 -0.08 -0.03 -0.01 -0.04 1.46 1.30 1navA1 LYS 304 HG3 -0.34 0.10 -0.03 -0.04 1.46 1.15 1navA1 LYS 304 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1navA1 LYS 304 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 1navA1 LYS 304 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.96 1navA1 LYS 304 HE3 0.17 0.02 -0.02 -0.04 2.99 3.12 1navA1 SER 305 H -0.09 0.48 -0.15 -0.55 8.46 8.16 1navA1 SER 305 HA 0.06 0.00 0.42 -0.75 4.49 4.22 1navA1 SER 305 HB2 0.03 -0.08 0.09 -0.04 3.95 3.95 1navA1 SER 305 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.98 1navA1 LEU 306 H -0.07 0.50 -0.38 -0.55 8.37 7.88 1navA1 LEU 306 HA -0.17 0.02 0.63 -0.75 4.35 4.08 1navA1 LEU 306 HB2 -0.06 0.21 0.04 -0.04 1.64 1.78 1navA1 LEU 306 HB3 -0.05 -0.10 0.05 -0.04 1.64 1.50 1navA1 LEU 306 HG -0.23 0.16 -0.06 -0.04 1.64 1.48 1navA1 LEU 306 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 1navA1 LEU 306 HD23 -0.59 -0.03 -0.05 -0.04 0.89 0.17 1navA1 SER 307 H 0.12 0.46 -0.25 -0.55 8.46 8.24 1navA1 SER 307 HA 0.15 0.09 0.45 -0.75 4.49 4.43 1navA1 SER 307 HB2 0.15 0.05 0.15 -0.04 3.95 4.27 1navA1 SER 307 HB3 0.13 -0.08 0.06 -0.04 3.93 4.00 1navA1 ALA 308 H 0.22 0.24 -0.24 -0.55 8.40 8.07 1navA1 ALA 308 HA 0.13 0.06 0.40 -0.75 4.34 4.18 1navA1 ALA 308 HB3 0.14 0.02 0.05 -0.04 1.41 1.58 1navA1 PHE 309 H 0.59 0.24 -0.41 -0.55 8.34 8.21 1navA1 PHE 309 HA 0.34 0.06 0.45 -0.75 4.62 4.71 1navA1 PHE 309 HB2 0.10 0.14 0.09 -0.04 3.15 3.44 1navA1 PHE 309 HB3 0.22 -0.08 0.02 -0.04 3.06 3.18 1navA1 PHE 309 HD2 -0.34 -0.03 0.02 -0.04 7.28 6.89 1navA1 PHE 309 HE2 -0.28 0.00 -0.09 -0.04 7.38 6.97 1navA1 PHE 309 HZ -0.14 -0.03 -0.12 -0.04 7.32 6.99 1navA1 ASN 310 H 0.27 0.36 -0.35 -0.55 8.53 8.27 1navA1 ASN 310 HA 0.18 0.09 0.30 -0.75 4.76 4.58 1navA1 ASN 310 HB2 0.23 0.08 -0.15 -0.04 2.88 2.99 1navA1 ASN 310 HB3 0.14 -0.08 0.18 -0.04 2.79 2.99 1navA1 ASN 310 HD21 0.08 -0.04 0.03 -0.04 7.03 7.05 1navA1 ASN 310 HD22 0.09 -0.04 0.05 -0.04 7.74 7.79 1navA1 LEU 311 H 0.26 0.09 -0.25 -0.55 8.37 7.92 1navA1 LEU 311 HA 0.36 0.00 0.38 -0.75 4.35 4.34 1navA1 LEU 311 HB2 0.13 0.05 0.02 -0.04 1.64 1.80 1navA1 LEU 311 HB3 0.19 -0.11 -0.02 -0.04 1.64 1.66 1navA1 LEU 311 HG 0.18 0.05 -0.03 -0.04 1.64 1.80 1navA1 LEU 311 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.82 1navA1 LEU 311 HD23 0.39 0.02 -0.07 -0.04 0.89 1.18 1navA1 ASP 312 H 0.29 -0.01 0.24 -0.55 8.40 8.37 1navA1 ASP 312 HA 0.15 0.31 0.80 -0.75 4.63 5.14 1navA1 ASP 312 HB2 0.18 -0.02 0.20 -0.04 2.71 3.03 1navA1 ASP 312 HB3 0.20 0.21 0.12 -0.04 2.70 3.20 1navA1 ASP 313 H 0.13 0.23 0.15 -0.55 8.40 8.37 1navA1 ASP 313 HA 0.17 0.13 0.32 -0.75 4.63 4.50 1navA1 ASP 313 HB2 0.12 -0.03 0.11 -0.04 2.71 2.87 1navA1 ASP 313 HB3 0.19 0.08 0.06 -0.04 2.70 2.98 1navA1 THR 314 H 0.11 0.06 -0.32 -0.55 8.28 7.58 1navA1 THR 314 HA -0.07 0.14 0.55 -0.75 4.39 4.26 1navA1 THR 314 HB -0.27 -0.01 0.06 -0.04 4.32 4.05 1navA1 THR 314 HG23 -0.82 0.02 -0.08 -0.04 1.22 0.30 1navA1 GLU 315 H 0.17 0.13 -0.08 -0.55 8.60 8.28 1navA1 GLU 315 HA 0.20 0.08 0.46 -0.75 4.29 4.28 1navA1 GLU 315 HB2 0.33 -0.01 0.17 -0.04 2.09 2.54 1navA1 GLU 315 HB3 0.56 0.05 0.02 -0.04 1.99 2.58 1navA1 GLU 315 HG2 0.83 0.05 -0.02 -0.04 2.34 3.15 1navA1 GLU 315 HG3 0.67 -0.10 0.03 -0.04 2.34 2.90 1navA1 VAL 316 H 0.01 0.53 -0.16 -0.55 8.24 8.07 1navA1 VAL 316 HA -0.14 0.03 0.26 -0.75 4.13 3.53 1navA1 VAL 316 HB -0.17 0.06 -0.03 -0.04 2.12 1.93 1navA1 VAL 316 HG13 -0.38 0.01 -0.22 -0.04 0.97 0.33 1navA1 VAL 316 HG23 0.01 0.02 -0.14 -0.04 0.95 0.79 1navA1 ALA 317 H -0.27 0.38 -0.41 -0.55 8.40 7.55 1navA1 ALA 317 HA -0.58 0.04 0.33 -0.75 4.34 3.38 1navA1 ALA 317 HB3 -0.04 0.05 0.00 -0.04 1.41 1.38 1navA1 LEU 318 H -0.37 0.71 -0.11 -0.55 8.37 8.06 1navA1 LEU 318 HA -0.29 -0.02 0.43 -0.75 4.35 3.73 1navA1 LEU 318 HB2 -1.29 0.08 0.13 -0.04 1.64 0.53 1navA1 LEU 318 HB3 -0.55 -0.04 0.01 -0.04 1.64 1.02 1navA1 LEU 318 HG -0.25 0.24 0.08 -0.04 1.64 1.67 1navA1 LEU 318 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1navA1 LEU 318 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 1navA1 LEU 319 H -0.60 0.73 -0.18 -0.55 8.37 7.77 1navA1 LEU 319 HA -0.14 -0.03 0.35 -0.75 4.35 3.78 1navA1 LEU 319 HB2 -0.03 0.03 0.05 -0.04 1.64 1.65 1navA1 LEU 319 HB3 -0.19 0.18 0.10 -0.04 1.64 1.68 1navA1 LEU 319 HG -0.10 -0.01 -0.16 -0.04 1.64 1.33 1navA1 LEU 319 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1navA1 LEU 319 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1navA1 GLN 320 H -0.34 0.48 -0.39 -0.55 8.47 7.68 1navA1 GLN 320 HA -0.21 -0.00 0.42 -0.75 4.36 3.82 1navA1 GLN 320 HB2 -0.63 0.18 0.14 -0.04 2.15 1.80 1navA1 GLN 320 HB3 -0.58 -0.06 -0.02 -0.04 2.02 1.32 1navA1 GLN 320 HG2 -0.34 -0.10 -0.00 -0.04 2.40 1.92 1navA1 GLN 320 HG3 -0.44 0.32 0.02 -0.04 2.39 2.25 1navA1 GLN 320 HE21 -0.81 0.04 -0.08 -0.04 6.97 6.08 1navA1 GLN 320 HE22 -1.97 0.00 -0.05 -0.04 7.69 5.63 1navA1 ALA 321 H -0.19 0.49 -0.08 -0.55 8.40 8.07 1navA1 ALA 321 HA -0.14 -0.00 0.33 -0.75 4.34 3.77 1navA1 ALA 321 HB3 -0.88 0.01 0.08 -0.04 1.41 0.58 1navA1 VAL 322 H -0.17 0.77 -0.21 -0.55 8.24 8.08 1navA1 VAL 322 HA 0.02 -0.02 0.35 -0.75 4.13 3.73 1navA1 VAL 322 HB 0.01 0.14 0.07 -0.04 2.12 2.29 1navA1 VAL 322 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 1navA1 VAL 322 HG23 0.18 0.03 -0.10 -0.04 0.95 1.02 1navA1 LEU 323 H -0.08 0.43 -0.33 -0.55 8.37 7.85 1navA1 LEU 323 HA -0.03 -0.02 0.37 -0.75 4.35 3.92 1navA1 LEU 323 HB2 -0.08 0.13 0.17 -0.04 1.64 1.82 1navA1 LEU 323 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.46 1navA1 LEU 323 HG -0.07 0.16 0.04 -0.04 1.64 1.73 1navA1 LEU 323 HD13 -0.10 -0.05 -0.15 -0.04 0.93 0.60 1navA1 LEU 323 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.76 1navA1 LEU 324 H -0.05 0.66 -0.08 -0.55 8.37 8.36 1navA1 LEU 324 HA -0.02 0.02 0.37 -0.75 4.35 3.97 1navA1 LEU 324 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.59 1navA1 LEU 324 HB3 -0.06 0.05 0.12 -0.04 1.64 1.71 1navA1 LEU 324 HG -0.02 -0.02 -0.33 -0.04 1.64 1.22 1navA1 LEU 324 HD13 -0.16 -0.00 -0.10 -0.04 0.93 0.63 1navA1 LEU 324 HD23 -0.44 -0.02 -0.07 -0.04 0.89 0.33 1navA1 MET 325 H -0.02 0.67 -0.17 -0.55 8.47 8.40 1navA1 MET 325 HA 0.07 0.07 0.51 -0.75 4.52 4.42 1navA1 MET 325 HB2 0.09 0.05 0.10 -0.04 2.15 2.35 1navA1 MET 325 HB3 0.11 -0.08 0.06 -0.04 2.03 2.08 1navA1 MET 325 HG2 -0.02 0.18 0.00 -0.04 2.63 2.75 1navA1 MET 325 HG3 0.22 -0.11 -0.13 -0.04 2.56 2.50 1navA1 MET 325 HE3 0.13 -0.02 -0.09 -0.04 2.10 2.08 1navA1 SER 326 H 0.04 0.52 -0.11 -0.55 8.46 8.36 1navA1 SER 326 HA 0.03 0.14 0.91 -0.75 4.49 4.82 1navA1 SER 326 HB2 0.02 0.15 0.06 -0.04 3.95 4.13 1navA1 SER 326 HB3 0.02 -0.28 0.05 -0.04 3.93 3.68 1navA1 THR 327 H 0.02 0.18 0.10 -0.55 8.28 8.03 1navA1 THR 327 HA 0.02 0.20 0.81 -0.75 4.39 4.67 1navA1 THR 327 HB 0.02 0.00 0.18 -0.04 4.32 4.47 1navA1 THR 327 HG23 0.03 0.01 -0.10 -0.04 1.22 1.11 1navA1 ASP 328 H 0.02 0.09 -0.27 -0.55 8.40 7.69 1navA1 ASP 328 HA 0.01 0.05 0.43 -0.75 4.63 4.36 1navA1 ASP 328 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 1navA1 ASP 328 HB3 0.01 0.02 0.01 -0.04 2.70 2.69 1navA1 ARG 329 H 0.01 0.07 -0.21 -0.55 8.46 7.78 1navA1 ARG 329 HA 0.01 0.14 0.71 -0.75 4.34 4.44 1navA1 ARG 329 HB2 0.01 0.00 -0.01 -0.04 1.90 1.87 1navA1 ARG 329 HB3 0.01 0.05 0.09 -0.04 1.80 1.90 1navA1 ARG 329 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1navA1 ARG 329 HG3 0.01 -0.08 -0.06 -0.04 1.67 1.50 1navA1 ARG 329 HD2 0.01 -0.02 0.02 -0.04 3.22 3.20 1navA1 ARG 329 HD3 0.01 0.14 0.04 -0.04 3.22 3.37 1navA1 SER 330 H 0.01 0.12 0.15 -0.55 8.46 8.20 1navA1 SER 330 HA 0.01 0.17 0.76 -0.75 4.49 4.67 1navA1 SER 330 HB2 0.00 -0.07 0.14 -0.04 3.95 3.99 1navA1 SER 330 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1navA1 GLY 331 H 0.00 0.15 0.15 -0.55 8.43 8.18 1navA1 GLY 331 HA2 0.00 0.00 0.33 -0.51 4.01 3.83 1navA1 GLY 331 HA3 0.00 0.15 0.53 -0.51 4.01 4.19 1navA1 LEU 332 H 0.00 0.11 -0.37 -0.55 8.37 7.56 1navA1 LEU 332 HA -0.00 0.05 0.39 -0.75 4.35 4.04 1navA1 LEU 332 HB2 0.01 0.07 -0.02 -0.04 1.64 1.66 1navA1 LEU 332 HB3 0.01 -0.12 -0.21 -0.04 1.64 1.27 1navA1 LEU 332 HG 0.01 0.08 -0.19 -0.04 1.64 1.51 1navA1 LEU 332 HD13 0.02 0.05 -0.03 -0.04 0.93 0.93 1navA1 LEU 332 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1navA1 LEU 333 H -0.01 0.04 0.11 -0.55 8.37 7.97 1navA1 LEU 333 HA -0.01 0.24 0.80 -0.75 4.35 4.63 1navA1 LEU 333 HB2 -0.01 0.04 0.13 -0.04 1.64 1.75 1navA1 LEU 333 HB3 -0.02 -0.12 0.22 -0.04 1.64 1.68 1navA1 LEU 333 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 1navA1 LEU 333 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1navA1 LEU 333 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 1navA1 CYS 334 H -0.02 0.13 0.11 -0.55 8.50 8.18 1navA1 CYS 334 HA -0.01 0.12 0.51 -0.75 4.58 4.45 1navA1 CYS 334 HB2 -0.02 0.06 0.21 -0.04 2.97 3.19 1navA1 CYS 334 HB3 -0.01 -0.07 0.19 -0.04 2.97 3.04 1navA1 VAL 335 H 0.00 0.69 -0.18 -0.55 8.24 8.21 1navA1 VAL 335 HA 0.01 0.08 0.24 -0.75 4.13 3.71 1navA1 VAL 335 HB 0.01 -0.02 0.09 -0.04 2.12 2.15 1navA1 VAL 335 HG13 0.01 0.01 -0.10 -0.04 0.97 0.86 1navA1 VAL 335 HG23 0.01 0.06 -0.09 -0.04 0.95 0.89 1navA1 ASP 336 H 0.00 0.12 -0.14 -0.55 8.40 7.84 1navA1 ASP 336 HA 0.01 0.11 0.42 -0.75 4.63 4.41 1navA1 ASP 336 HB2 0.00 -0.04 0.09 -0.04 2.71 2.73 1navA1 ASP 336 HB3 0.00 0.05 -0.04 -0.04 2.70 2.67 1navA1 LYS 337 H 0.00 0.08 -0.14 -0.55 8.42 7.80 1navA1 LYS 337 HA 0.01 0.04 0.35 -0.75 4.32 3.97 1navA1 LYS 337 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.89 1navA1 LYS 337 HB3 -0.00 0.04 0.10 -0.04 1.79 1.89 1navA1 LYS 337 HG2 0.01 0.07 -0.29 -0.04 1.46 1.21 1navA1 LYS 337 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 1navA1 LYS 337 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1navA1 LYS 337 HD3 -0.01 0.15 -0.06 -0.04 1.68 1.71 1navA1 LYS 337 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1navA1 LYS 337 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1navA1 ILE 338 H 0.02 0.43 -0.27 -0.55 8.25 7.88 1navA1 ILE 338 HA 0.06 0.07 0.41 -0.75 4.18 3.96 1navA1 ILE 338 HB 0.03 0.05 0.03 -0.04 1.89 1.96 1navA1 ILE 338 HG12 0.04 0.03 -0.04 -0.04 1.49 1.47 1navA1 ILE 338 HG13 0.02 0.14 0.05 -0.04 1.21 1.37 1navA1 ILE 338 HG23 0.06 0.05 -0.27 -0.04 0.93 0.73 1navA1 ILE 338 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.69 1navA1 GLU 339 H 0.03 0.62 -0.02 -0.55 8.60 8.67 1navA1 GLU 339 HA 0.04 0.02 0.36 -0.75 4.29 3.95 1navA1 GLU 339 HB2 0.02 0.12 0.17 -0.04 2.09 2.36 1navA1 GLU 339 HB3 0.02 0.09 0.19 -0.04 1.99 2.25 1navA1 GLU 339 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 1navA1 GLU 339 HG3 0.02 -0.04 -0.11 -0.04 2.34 2.17 1navA1 LYS 340 H 0.02 0.58 -0.28 -0.55 8.42 8.19 1navA1 LYS 340 HA 0.02 -0.02 0.42 -0.75 4.32 3.98 1navA1 SER 341 H 0.05 0.50 -0.16 -0.55 8.46 8.30 1navA1 SER 341 HA -0.01 -0.05 0.49 -0.75 4.49 4.17 1navA1 SER 341 HB2 0.08 0.01 0.13 -0.04 3.95 4.13 1navA1 SER 341 HB3 0.13 0.15 0.17 -0.04 3.93 4.34 1navA1 GLN 342 H 0.09 0.65 -0.12 -0.55 8.47 8.55 1navA1 GLN 342 HA 0.17 0.06 0.44 -0.75 4.36 4.28 1navA1 GLN 342 HB2 0.08 0.37 0.21 -0.04 2.15 2.77 1navA1 GLN 342 HB3 0.07 0.20 0.31 -0.04 2.02 2.56 1navA1 GLN 342 HG2 0.05 -0.10 0.06 -0.04 2.40 2.38 1navA1 GLN 342 HG3 0.08 -0.12 -0.19 -0.04 2.39 2.12 1navA1 GLN 342 HE21 0.04 0.11 -0.03 -0.04 6.97 7.05 1navA1 GLN 342 HE22 0.04 -0.14 0.03 -0.04 7.69 7.58 1navA1 GLU 343 H 0.06 0.59 0.06 -0.55 8.60 8.76 1navA1 GLU 343 HA 0.07 -0.02 0.38 -0.75 4.29 3.97 1navA1 GLU 343 HB2 0.02 0.10 0.14 -0.04 2.09 2.32 1navA1 GLU 343 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 1navA1 GLU 343 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 1navA1 GLU 343 HG3 0.04 0.07 0.12 -0.04 2.34 2.53 1navA1 ALA 344 H 0.00 0.50 -0.37 -0.55 8.40 7.99 1navA1 ALA 344 HA -0.06 -0.02 0.48 -0.75 4.34 3.99 1navA1 ALA 344 HB3 -0.14 0.02 0.12 -0.04 1.41 1.36 1navA1 TYR 345 H 0.08 0.70 -0.06 -0.55 8.29 8.46 1navA1 TYR 345 HA 0.00 -0.06 0.48 -0.75 4.56 4.24 1navA1 TYR 345 HB2 0.03 0.23 0.18 -0.04 3.06 3.46 1navA1 TYR 345 HB3 0.02 -0.04 -0.07 -0.04 2.98 2.86 1navA1 TYR 345 HD2 -0.01 0.07 -0.05 -0.04 7.15 7.12 1navA1 TYR 345 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.72 1navA1 LEU 346 H 0.19 0.79 0.01 -0.55 8.37 8.81 1navA1 LEU 346 HA 0.41 0.02 0.39 -0.75 4.35 4.41 1navA1 LEU 346 HB2 0.14 0.11 0.13 -0.04 1.64 1.98 1navA1 LEU 346 HB3 0.19 -0.02 -0.04 -0.04 1.64 1.73 1navA1 LEU 346 HG 0.19 0.06 -0.00 -0.04 1.64 1.84 1navA1 LEU 346 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 1navA1 LEU 346 HD23 0.38 -0.01 0.00 -0.04 0.89 1.22 1navA1 LEU 347 H 0.02 0.60 -0.16 -0.55 8.37 8.28 1navA1 LEU 347 HA -0.27 0.01 0.39 -0.75 4.35 3.72 1navA1 LEU 347 HB2 -0.07 0.17 0.19 -0.04 1.64 1.88 1navA1 LEU 347 HB3 -0.13 0.04 0.15 -0.04 1.64 1.65 1navA1 LEU 347 HG -0.44 -0.04 -0.05 -0.04 1.64 1.07 1navA1 LEU 347 HD13 -0.12 -0.00 0.04 -0.04 0.93 0.80 1navA1 LEU 347 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1navA1 ALA 348 H -0.08 0.66 -0.08 -0.55 8.40 8.36 1navA1 ALA 348 HA -0.17 -0.07 0.46 -0.75 4.34 3.80 1navA1 ALA 348 HB3 -0.08 0.01 0.18 -0.04 1.41 1.48 1navA1 PHE 349 H 0.18 0.76 -0.24 -0.55 8.34 8.49 1navA1 PHE 349 HA 0.08 -0.04 0.40 -0.75 4.62 4.30 1navA1 PHE 349 HB2 0.17 0.12 0.09 -0.04 3.15 3.49 1navA1 PHE 349 HB3 0.29 0.15 0.20 -0.04 3.06 3.65 1navA1 PHE 349 HD2 0.27 -0.02 -0.01 -0.04 7.28 7.48 1navA1 PHE 349 HE2 0.18 -0.04 -0.04 -0.04 7.38 7.44 1navA1 PHE 349 HZ 0.14 0.00 -0.05 -0.04 7.32 7.36 1navA1 GLU 350 H -0.31 0.77 0.02 -0.55 8.60 8.53 1navA1 GLU 350 HA -1.71 -0.03 0.39 -0.75 4.29 2.19 1navA1 GLU 350 HB2 -1.46 0.01 0.11 -0.04 2.09 0.71 1navA1 GLU 350 HB3 -0.71 0.11 0.15 -0.04 1.99 1.50 1navA1 GLU 350 HG2 -0.59 0.04 -0.18 -0.04 2.34 1.56 1navA1 GLU 350 HG3 -1.89 -0.08 0.05 -0.04 2.34 0.38 1navA1 HIS 351 H -0.36 0.49 -0.25 -0.55 8.41 7.75 1navA1 HIS 351 HA -0.19 0.20 0.54 -0.75 4.63 4.42 1navA1 HIS 351 HB2 -0.20 -0.01 0.03 -0.04 3.26 3.04 1navA1 HIS 351 HB3 -0.18 -0.08 -0.46 -0.04 3.20 2.43 1navA1 HIS 351 HD2 -0.20 0.00 -0.14 -0.04 6.97 6.58 1navA1 HIS 351 HE1 -0.08 -0.09 -0.02 -0.04 7.75 7.52 1navA1 TYR 352 H 0.07 0.46 -0.25 -0.55 8.29 8.02 1navA1 TYR 352 HA -0.10 0.03 0.52 -0.75 4.56 4.26 1navA1 TYR 352 HB2 -0.11 0.03 0.12 -0.04 3.06 3.05 1navA1 TYR 352 HB3 0.19 0.15 0.13 -0.04 2.98 3.41 1navA1 TYR 352 HD2 0.03 0.02 -0.09 -0.04 7.15 7.07 1navA1 TYR 352 HE2 0.33 -0.04 -0.01 -0.04 6.85 7.09 1navA1 VAL 353 H 0.02 0.40 -0.24 -0.55 8.24 7.87 1navA1 VAL 353 HA 0.15 0.03 0.53 -0.75 4.13 4.08 1navA1 VAL 353 HB -0.12 0.19 0.16 -0.04 2.12 2.31 1navA1 VAL 353 HG13 0.36 -0.03 -0.09 -0.04 0.97 1.18 1navA1 VAL 353 HG23 0.34 0.03 -0.01 -0.04 0.95 1.27 1navA1 ASN 354 H -0.07 0.36 -0.21 -0.55 8.53 8.06 1navA1 ASN 354 HA -0.03 -0.02 0.45 -0.75 4.76 4.40 1navA1 ASN 354 HB2 -0.04 0.25 0.13 -0.04 2.88 3.18 1navA1 ASN 354 HB3 -0.04 0.02 -0.12 -0.04 2.79 2.62 1navA1 ASN 354 HD21 -0.06 -0.11 -0.03 -0.04 7.03 6.79 1navA1 ASN 354 HD22 0.00 0.29 0.02 -0.04 7.74 8.00 1navA1 HIS 355 H 0.01 0.37 -0.26 -0.55 8.41 7.98 1navA1 HIS 355 HA -0.04 0.04 0.39 -0.75 4.63 4.26 1navA1 HIS 355 HB2 0.01 -0.03 0.17 -0.04 3.26 3.37 1navA1 HIS 355 HB3 -0.24 0.09 0.19 -0.04 3.20 3.19 1navA1 HIS 355 HD2 -0.19 0.00 -0.10 -0.04 6.97 6.63 1navA1 HIS 355 HE1 0.08 -0.04 0.02 -0.04 7.75 7.77 1navA1 ARG 356 H -0.19 0.25 -0.35 -0.55 8.46 7.61 1navA1 ARG 356 HA -0.37 0.06 0.52 -0.75 4.34 3.79 1navA1 ARG 356 HB2 -0.08 0.02 0.10 -0.04 1.90 1.89 1navA1 ARG 356 HB3 -0.35 -0.02 0.03 -0.04 1.80 1.43 1navA1 ARG 356 HG2 -0.29 -0.04 0.01 -0.04 1.67 1.31 1navA1 ARG 356 HG3 -0.55 0.24 0.09 -0.04 1.67 1.41 1navA1 ARG 356 HD2 0.46 -0.16 0.03 -0.04 3.22 3.51 1navA1 ARG 356 HD3 0.30 0.01 0.03 -0.04 3.22 3.51 1navA1 LYS 357 H -0.15 0.33 -0.37 -0.55 8.42 7.67 1navA1 LYS 357 HA -0.11 0.00 0.35 -0.75 4.32 3.82 1navA1 LYS 357 HB2 -0.17 0.06 -0.01 -0.04 1.87 1.72 1navA1 LYS 357 HB3 -0.11 -0.08 0.06 -0.04 1.79 1.63 1navA1 LYS 357 HG2 -0.10 0.08 0.04 -0.04 1.46 1.44 1navA1 LYS 357 HG3 -0.19 0.17 -0.32 -0.04 1.46 1.08 1navA1 LYS 357 HD2 -0.12 -0.03 -0.03 -0.04 1.69 1.46 1navA1 LYS 357 HD3 -0.08 -0.08 -0.00 -0.04 1.68 1.48 1navA1 LYS 357 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 1navA1 LYS 357 HE3 -0.10 0.07 0.03 -0.04 2.99 2.94 1navA1 HIS 358 H -0.11 0.07 0.03 -0.55 8.41 7.86 1navA1 HIS 358 HA -0.24 0.16 0.57 -0.75 4.63 4.37 1navA1 HIS 358 HB2 -0.75 -0.07 0.15 -0.04 3.26 2.55 1navA1 HIS 358 HB3 -0.51 -0.03 0.02 -0.04 3.20 2.64 1navA1 HIS 358 HD2 -0.56 -0.01 -0.02 -0.04 6.97 6.33 1navA1 HIS 358 HE1 0.05 0.30 -0.01 -0.04 7.75 8.04 1navA1 ASN 359 H -0.08 0.20 0.14 -0.55 8.53 8.24 1navA1 ASN 359 HA -0.05 0.11 0.46 -0.75 4.76 4.53 1navA1 ILE 360 H -0.01 0.24 -0.99 -0.55 8.25 6.94 1navA1 ILE 360 HA -0.02 0.22 0.89 -0.75 4.18 4.52 1navA1 ILE 360 HB 0.13 -0.09 -0.04 -0.04 1.89 1.84 1navA1 ILE 360 HG12 -0.02 0.06 -0.17 -0.04 1.49 1.32 1navA1 ILE 360 HG13 0.01 -0.18 -0.34 -0.04 1.21 0.65 1navA1 ILE 360 HG23 -0.11 0.04 -0.11 -0.04 0.93 0.70 1navA1 ILE 360 HD13 -0.04 0.06 -0.09 -0.04 0.88 0.77 1navA1 PRO 361 HA -0.14 0.03 0.49 -0.51 4.44 4.30 1navA1 PRO 361 HB2 -0.09 0.02 0.02 -0.04 2.28 2.19 1navA1 PRO 361 HB3 -0.25 -0.01 0.04 -0.04 2.02 1.76 1navA1 PRO 361 HG2 -0.04 0.03 0.05 -0.04 2.03 2.03 1navA1 PRO 361 HG3 -0.07 0.05 0.00 -0.04 2.03 1.98 1navA1 PRO 361 HD2 -0.03 0.10 0.17 -0.04 3.68 3.88 1navA1 PRO 361 HD3 -0.03 0.28 0.21 -0.04 3.65 4.07 1navA1 HIS 362 H -0.20 0.16 0.18 -0.55 8.41 8.00 1navA1 HIS 362 HA 0.09 0.02 0.34 -0.75 4.63 4.33 1navA1 HIS 362 HB2 0.02 0.18 -0.02 -0.04 3.26 3.40 1navA1 HIS 362 HB3 0.03 -0.05 0.16 -0.04 3.20 3.29 1navA1 HIS 362 HD2 0.01 0.04 -0.13 -0.04 6.97 6.85 1navA1 HIS 362 HE1 0.03 0.03 -0.01 -0.04 7.75 7.75 1navA1 PHE 363 H 0.22 0.26 -0.26 -0.55 8.34 8.01 1navA1 PHE 363 HA -0.09 0.11 0.24 -0.75 4.62 4.13 1navA1 PHE 363 HB2 -0.06 0.20 0.04 -0.04 3.15 3.29 1navA1 PHE 363 HB3 0.05 -0.08 0.12 -0.04 3.06 3.10 1navA1 PHE 363 HD2 -0.18 -0.02 -0.11 -0.04 7.28 6.93 1navA1 PHE 363 HE2 -0.22 0.01 -0.00 -0.04 7.38 7.12 1navA1 PHE 363 HZ -0.23 0.04 -0.03 -0.04 7.32 7.06 1navA1 TRP 364 H 0.46 0.13 -0.07 -0.55 7.97 7.95 1navA1 TRP 364 HA -0.10 0.05 0.37 -0.75 4.62 4.19 1navA1 TRP 364 HB2 0.06 0.05 0.08 -0.04 3.23 3.38 1navA1 TRP 364 HB3 0.04 0.02 0.07 -0.04 3.23 3.32 1navA1 TRP 364 HD1 -0.01 0.01 -0.11 -0.04 7.22 7.07 1navA1 TRP 364 HE1 -0.04 0.00 -0.06 -0.04 10.20 10.06 1navA1 TRP 364 HE3 -0.27 -0.00 -0.02 -0.04 7.59 7.26 1navA1 TRP 364 HZ2 -0.06 -0.00 -0.04 -0.04 7.44 7.30 1navA1 TRP 364 HZ3 -1.76 0.01 -0.19 -0.04 7.13 5.15 1navA1 TRP 364 HH2 -0.15 0.03 -0.02 -0.04 7.19 7.01 1navA1 PRO 365 HA -0.31 0.04 0.42 -0.51 4.44 4.08 1navA1 PRO 365 HB2 -0.01 0.13 0.05 -0.04 2.28 2.40 1navA1 PRO 365 HB3 -0.06 0.01 0.06 -0.04 2.02 1.99 1navA1 PRO 365 HG2 0.13 0.03 0.04 -0.04 2.03 2.18 1navA1 PRO 365 HG3 0.16 0.04 0.02 -0.04 2.03 2.21 1navA1 PRO 365 HD2 0.20 0.02 -0.40 -0.04 3.68 3.46 1navA1 PRO 365 HD3 0.39 0.06 0.02 -0.04 3.65 4.07 1navA1 LYS 366 H -0.06 0.61 -0.24 -0.55 8.42 8.17 1navA1 LYS 366 HA -0.07 -0.02 0.44 -0.75 4.32 3.92 1navA1 LYS 366 HB2 -0.07 0.17 0.18 -0.04 1.87 2.12 1navA1 LYS 366 HB3 0.17 -0.06 -0.03 -0.04 1.79 1.82 1navA1 LYS 366 HG2 0.03 -0.10 0.01 -0.04 1.46 1.36 1navA1 LYS 366 HG3 0.04 0.10 0.06 -0.04 1.46 1.62 1navA1 LYS 366 HD2 -0.03 0.12 -0.18 -0.04 1.69 1.56 1navA1 LYS 366 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.52 1navA1 LYS 366 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1navA1 LYS 366 HE3 0.05 -0.08 -0.03 -0.04 2.99 2.88 1navA1 LEU 367 H -0.31 0.76 0.03 -0.55 8.37 8.31 1navA1 LEU 367 HA -0.31 0.02 0.42 -0.75 4.35 3.73 1navA1 LEU 367 HB2 -0.63 0.05 0.06 -0.04 1.64 1.09 1navA1 LEU 367 HB3 -0.50 0.06 0.08 -0.04 1.64 1.25 1navA1 LEU 367 HG -0.19 -0.03 -0.11 -0.04 1.64 1.28 1navA1 LEU 367 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.71 1navA1 LEU 367 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 1navA1 LEU 368 H -0.54 0.49 -0.37 -0.55 8.37 7.40 1navA1 LEU 368 HA -0.45 0.02 0.45 -0.75 4.35 3.62 1navA1 LEU 368 HB2 -0.74 0.20 0.18 -0.04 1.64 1.24 1navA1 LEU 368 HB3 -0.36 0.00 -0.03 -0.04 1.64 1.21 1navA1 LEU 368 HG -0.34 -0.05 0.03 -0.04 1.64 1.24 1navA1 LEU 368 HD13 -1.18 -0.00 -0.03 -0.04 0.93 -0.32 1navA1 LEU 368 HD23 -0.54 -0.01 -0.05 -0.04 0.89 0.26 1navA1 MET 369 H -0.23 0.42 -0.28 -0.55 8.47 7.83 1navA1 MET 369 HA -0.13 0.00 0.50 -0.75 4.52 4.14 1navA1 MET 369 HB2 -0.12 0.08 0.16 -0.04 2.15 2.23 1navA1 MET 369 HB3 -0.11 0.18 0.11 -0.04 2.03 2.17 1navA1 MET 369 HG2 -0.07 0.01 0.02 -0.04 2.63 2.55 1navA1 MET 369 HG3 -0.08 -0.07 0.01 -0.04 2.56 2.38 1navA1 MET 369 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 1navA1 LYS 370 H -0.22 0.38 -0.39 -0.55 8.42 7.63 1navA1 LYS 370 HA -0.17 0.00 0.40 -0.75 4.32 3.80 1navA1 LYS 370 HB2 -0.23 0.28 0.08 -0.04 1.87 1.96 1navA1 LYS 370 HB3 -0.22 -0.06 0.02 -0.04 1.79 1.49 1navA1 LYS 370 HG2 -0.41 0.10 0.08 -0.04 1.46 1.19 1navA1 LYS 370 HG3 -0.53 -0.01 0.00 -0.04 1.46 0.89 1navA1 LYS 370 HD2 -0.26 -0.03 -0.01 -0.04 1.69 1.35 1navA1 LYS 370 HD3 -0.21 -0.07 -0.09 -0.04 1.68 1.27 1navA1 LYS 370 HE2 -0.48 0.04 -0.10 -0.04 2.99 2.41 1navA1 LYS 370 HE3 -0.63 0.03 -0.13 -0.04 2.99 2.22 1navA1 VAL 371 H -0.16 0.37 -0.51 -0.55 8.24 7.40 1navA1 VAL 371 HA -0.09 0.05 0.40 -0.75 4.13 3.73 1navA1 VAL 371 HB -0.11 0.22 0.12 -0.04 2.12 2.31 1navA1 VAL 371 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.76 1navA1 VAL 371 HG23 -0.08 0.01 0.03 -0.04 0.95 0.87 1navA1 THR 372 H -0.10 0.30 -0.23 -0.55 8.28 7.71 1navA1 THR 372 HA -0.05 0.02 0.42 -0.75 4.39 4.02 1navA1 THR 372 HB -0.07 0.24 0.18 -0.04 4.32 4.63 1navA1 THR 372 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.03 1navA1 ASP 373 H -0.09 0.39 -0.19 -0.55 8.40 7.96 1navA1 ASP 373 HA -0.06 -0.02 0.36 -0.75 4.63 4.16 1navA1 ASP 373 HB2 -0.11 0.19 0.16 -0.04 2.71 2.92 1navA1 ASP 373 HB3 -0.08 -0.03 0.00 -0.04 2.70 2.54 1navA1 LEU 374 H -0.08 0.64 -0.15 -0.55 8.37 8.23 1navA1 LEU 374 HA -0.06 -0.01 0.43 -0.75 4.35 3.96 1navA1 LEU 374 HB2 -0.07 0.13 0.15 -0.04 1.64 1.80 1navA1 LEU 374 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.47 1navA1 LEU 374 HG -0.10 0.06 0.02 -0.04 1.64 1.58 1navA1 LEU 374 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1navA1 LEU 374 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.73 1navA1 ARG 375 H -0.05 0.62 -0.13 -0.55 8.46 8.36 1navA1 ARG 375 HA -0.02 0.03 0.48 -0.75 4.34 4.08 1navA1 ARG 375 HB2 -0.03 0.08 0.16 -0.04 1.90 2.06 1navA1 ARG 375 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.75 1navA1 ARG 375 HG2 -0.02 -0.00 0.05 -0.04 1.67 1.66 1navA1 ARG 375 HG3 -0.04 0.24 0.06 -0.04 1.67 1.89 1navA1 ARG 375 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.09 1navA1 ARG 375 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1navA1 MET 376 H -0.03 0.61 -0.20 -0.55 8.47 8.31 1navA1 MET 376 HA -0.01 0.00 0.48 -0.75 4.52 4.23 1navA1 MET 376 HB2 -0.03 0.21 0.18 -0.04 2.15 2.47 1navA1 MET 376 HB3 -0.02 -0.09 -0.01 -0.04 2.03 1.87 1navA1 MET 376 HG2 -0.03 0.18 0.03 -0.04 2.63 2.77 1navA1 MET 376 HG3 -0.03 -0.05 -0.02 -0.04 2.56 2.42 1navA1 MET 376 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.02 1navA1 ILE 377 H -0.03 0.56 -0.13 -0.55 8.25 8.10 1navA1 ILE 377 HA 0.00 -0.06 0.36 -0.75 4.18 3.73 1navA1 ILE 377 HB -0.04 0.15 0.17 -0.04 1.89 2.13 1navA1 ILE 377 HG12 -0.03 -0.08 -0.03 -0.04 1.49 1.31 1navA1 ILE 377 HG13 -0.03 0.03 -0.01 -0.04 1.21 1.15 1navA1 ILE 377 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 1navA1 ILE 377 HD13 -0.07 0.01 -0.23 -0.04 0.88 0.55 1navA1 GLY 378 H -0.01 0.58 -0.24 -0.55 8.43 8.21 1navA1 GLY 378 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 1navA1 GLY 378 HA3 0.03 0.09 0.31 -0.51 4.01 3.93 1navA1 ALA 379 H 0.02 0.73 0.02 -0.55 8.40 8.63 1navA1 ALA 379 HA 0.04 0.04 0.44 -0.75 4.34 4.11 1navA1 ALA 379 HB3 0.01 0.00 0.13 -0.04 1.41 1.52 1navA1 CYS 380 H 0.02 0.77 -0.12 -0.55 8.50 8.62 1navA1 CYS 380 HA 0.01 -0.01 0.48 -0.75 4.58 4.31 1navA1 CYS 380 HB2 0.01 0.06 0.11 -0.04 2.97 3.10 1navA1 CYS 380 HB3 0.02 0.07 0.09 -0.04 2.97 3.11 1navA1 HIS 381 H 0.11 0.52 -0.37 -0.55 8.41 8.13 1navA1 HIS 381 HA -0.01 -0.06 0.47 -0.75 4.63 4.28 1navA1 HIS 381 HB2 -0.05 0.04 0.13 -0.04 3.26 3.33 1navA1 HIS 381 HB3 -0.05 0.28 0.20 -0.04 3.20 3.59 1navA1 HIS 381 HD2 -0.06 -0.05 -0.03 -0.04 6.97 6.78 1navA1 HIS 381 HE1 -2.19 0.03 -0.08 -0.04 7.75 5.47 1navA1 ALA 382 H 0.04 0.40 -0.22 -0.55 8.40 8.07 1navA1 ALA 382 HA -0.03 0.07 0.43 -0.75 4.34 4.05 1navA1 ALA 382 HB3 0.05 0.06 0.13 -0.04 1.41 1.60 1navA1 SER 383 H -0.01 0.31 -0.32 -0.55 8.46 7.89 1navA1 SER 383 HA 0.02 0.05 0.49 -0.75 4.49 4.30 1navA1 SER 383 HB2 -0.01 0.18 0.24 -0.04 3.95 4.31 1navA1 SER 383 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 1navA1 ARG 384 H -0.03 0.44 0.07 -0.55 8.46 8.39 1navA1 ARG 384 HA 0.05 -0.04 0.39 -0.75 4.34 3.98 1navA1 ARG 384 HB2 -0.09 0.08 0.14 -0.04 1.90 1.99 1navA1 ARG 384 HB3 0.05 0.18 0.07 -0.04 1.80 2.05 1navA1 ARG 384 HG2 -0.01 0.16 0.16 -0.04 1.67 1.94 1navA1 ARG 384 HG3 0.03 0.09 0.13 -0.04 1.67 1.88 1navA1 ARG 384 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.10 1navA1 ARG 384 HD3 -0.01 -0.17 0.06 -0.04 3.22 3.05 1navA1 PHE 385 H -0.09 0.63 -0.37 -0.55 8.34 7.95 1navA1 PHE 385 HA -0.05 -0.01 0.33 -0.75 4.62 4.14 1navA1 PHE 385 HB2 -0.53 0.06 0.07 -0.04 3.15 2.71 1navA1 PHE 385 HB3 -0.15 0.18 0.11 -0.04 3.06 3.16 1navA1 PHE 385 HD2 -0.10 0.02 -0.11 -0.04 7.28 7.05 1navA1 PHE 385 HE2 -0.61 -0.06 -0.18 -0.04 7.38 6.49 1navA1 PHE 385 HZ -0.05 -0.05 -0.13 -0.04 7.32 7.05 1navA1 LEU 386 H 0.08 0.51 -0.14 -0.55 8.37 8.27 1navA1 LEU 386 HA -0.08 -0.01 0.46 -0.75 4.35 3.97 1navA1 LEU 386 HB2 0.04 0.19 0.26 -0.04 1.64 2.08 1navA1 LEU 386 HB3 0.01 -0.10 0.03 -0.04 1.64 1.54 1navA1 LEU 386 HG 0.10 0.26 0.16 -0.04 1.64 2.12 1navA1 LEU 386 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 1navA1 LEU 386 HD23 0.04 -0.04 0.05 -0.04 0.89 0.90 1navA1 HIS 387 H 0.09 0.54 -0.11 -0.55 8.41 8.39 1navA1 HIS 387 HA -0.05 -0.03 0.44 -0.75 4.63 4.24 1navA1 HIS 387 HB2 -0.03 -0.04 0.07 -0.04 3.26 3.23 1navA1 HIS 387 HB3 -0.03 0.18 0.16 -0.04 3.20 3.47 1navA1 HIS 387 HD2 -0.02 0.05 -0.11 -0.04 6.97 6.85 1navA1 HIS 387 HE1 -0.02 -0.05 0.05 -0.04 7.75 7.68 1navA1 MET 388 H -0.03 0.59 -0.24 -0.55 8.47 8.24 1navA1 MET 388 HA -0.21 -0.03 0.42 -0.75 4.52 3.94 1navA1 MET 388 HB2 -0.03 0.16 0.17 -0.04 2.15 2.40 1navA1 MET 388 HB3 0.01 -0.06 -0.04 -0.04 2.03 1.89 1navA1 MET 388 HG2 0.01 -0.08 -0.00 -0.04 2.63 2.51 1navA1 MET 388 HG3 0.08 0.22 -0.01 -0.04 2.56 2.80 1navA1 MET 388 HE3 0.13 0.02 -0.35 -0.04 2.10 1.86 1navA1 LYS 389 H -0.24 0.50 -0.16 -0.55 8.42 7.97 1navA1 LYS 389 HA -0.46 0.05 0.42 -0.75 4.32 3.58 1navA1 LYS 389 HB2 -0.29 0.14 0.18 -0.04 1.87 1.85 1navA1 LYS 389 HB3 -0.33 -0.09 0.04 -0.04 1.79 1.37 1navA1 LYS 389 HG2 -0.97 -0.05 0.02 -0.04 1.46 0.42 1navA1 LYS 389 HG3 -0.95 0.14 0.02 -0.04 1.46 0.63 1navA1 LYS 389 HD2 -0.21 -0.03 -0.03 -0.04 1.69 1.37 1navA1 LYS 389 HD3 -0.23 0.01 -0.01 -0.04 1.68 1.40 1navA1 LYS 389 HE2 -0.08 -0.08 0.02 -0.04 2.99 2.80 1navA1 LYS 389 HE3 -0.19 0.02 0.01 -0.04 2.99 2.79 1navA1 VAL 390 H -0.17 0.28 -0.40 -0.55 8.24 7.41 1navA1 VAL 390 HA -0.12 0.03 0.55 -0.75 4.13 3.84 1navA1 VAL 390 HB -0.16 0.13 0.21 -0.04 2.12 2.25 1navA1 VAL 390 HG13 -0.07 -0.03 -0.14 -0.04 0.97 0.68 1navA1 VAL 390 HG23 -0.06 0.02 0.02 -0.04 0.95 0.89 1navA1 GLU 391 H -0.28 0.55 0.04 -0.55 8.60 8.36 1navA1 GLU 391 HA -0.14 0.08 0.66 -0.75 4.29 4.13 1navA1 GLU 391 HB2 -0.37 0.08 0.10 -0.04 2.09 1.86 1navA1 GLU 391 HB3 -0.20 -0.15 0.18 -0.04 1.99 1.79 1navA1 GLU 391 HG2 -0.27 -0.07 -0.06 -0.04 2.34 1.90 1navA1 GLU 391 HG3 -0.98 0.14 0.10 -0.04 2.34 1.56 1navA1 CYS 392 H -0.12 0.44 -0.29 -0.55 8.50 7.98 1navA1 CYS 392 HA -0.11 0.17 1.13 -0.75 4.58 5.01 1navA1 CYS 392 HB2 -0.09 0.14 -0.02 -0.04 2.97 2.96 1navA1 CYS 392 HB3 -0.35 -0.06 -0.01 -0.04 2.97 2.51 1navA1 PRO 393 HA 0.04 0.04 0.44 -0.51 4.44 4.45 1navA1 PRO 393 HB2 0.12 -0.07 0.06 -0.04 2.28 2.35 1navA1 PRO 393 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 1navA1 PRO 393 HG2 0.04 0.01 0.09 -0.04 2.03 2.13 1navA1 PRO 393 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 1navA1 PRO 393 HD2 0.04 0.07 0.20 -0.04 3.68 3.95 1navA1 PRO 393 HD3 -0.02 0.25 0.26 -0.04 3.65 4.09 1navA1 THR 394 H 0.03 0.13 0.21 -0.55 8.28 8.11 1navA1 THR 394 HA -0.01 0.19 0.42 -0.75 4.39 4.24 1navA1 THR 394 HB 0.01 -0.07 0.12 -0.04 4.32 4.33 1navA1 THR 394 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 1navA1 GLU 395 H 0.11 0.02 -0.22 -0.55 8.60 7.96 1navA1 GLU 395 HA 0.12 0.09 0.31 -0.75 4.29 4.06 1navA1 GLU 395 HB2 0.09 -0.02 -0.03 -0.04 2.09 2.09 1navA1 GLU 395 HB3 0.08 0.03 0.02 -0.04 1.99 2.08 1navA1 GLU 395 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 1navA1 GLU 395 HG3 0.06 0.03 0.02 -0.04 2.34 2.40 1navA1 LEU 396 H 0.29 0.34 -0.60 -0.55 8.37 7.85 1navA1 LEU 396 HA 0.14 0.08 0.53 -0.75 4.35 4.34 1navA1 LEU 396 HB2 0.41 0.21 -0.03 -0.04 1.64 2.19 1navA1 LEU 396 HB3 0.28 -0.03 0.02 -0.04 1.64 1.87 1navA1 LEU 396 HG 0.16 -0.12 -0.08 -0.04 1.64 1.55 1navA1 LEU 396 HD13 0.20 0.00 0.01 -0.04 0.93 1.11 1navA1 LEU 396 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.89 1navA1 PHE 397 H 0.57 0.49 -0.30 -0.55 8.34 8.54 1navA1 PHE 397 HA 0.39 0.12 0.70 -0.75 4.62 5.08 1navA1 PHE 397 HB2 0.19 0.11 0.17 -0.04 3.15 3.57 1navA1 PHE 397 HB3 0.33 -0.04 -0.05 -0.04 3.06 3.26 1navA1 PHE 397 HD2 0.22 -0.00 -0.09 -0.04 7.28 7.37 1navA1 PHE 397 HE2 -0.34 0.04 -0.23 -0.04 7.38 6.81 1navA1 PHE 397 HZ -0.24 0.02 -0.89 -0.04 7.32 6.16 1navA1 PRO 398 HA 0.15 0.15 0.43 -0.51 4.44 4.66 1navA1 PRO 398 HB2 0.16 -0.23 0.06 -0.04 2.28 2.23 1navA1 PRO 398 HB3 0.08 0.02 0.13 -0.04 2.02 2.21 1navA1 PRO 398 HG2 -0.07 0.20 0.15 -0.04 2.03 2.27 1navA1 PRO 398 HG3 0.02 0.09 0.00 -0.04 2.03 2.10 1navA1 PRO 398 HD2 0.12 -0.03 0.24 -0.04 3.68 3.96 1navA1 PRO 398 HD3 0.01 0.61 0.37 -0.04 3.65 4.61 1navA1 PRO 399 HA 0.14 0.12 0.42 -0.51 4.44 4.61 1navA1 PRO 399 HB2 0.07 -0.05 0.12 -0.04 2.28 2.39 1navA1 PRO 399 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 1navA1 PRO 399 HG2 0.07 0.04 0.10 -0.04 2.03 2.19 1navA1 PRO 399 HG3 0.09 0.10 0.10 -0.04 2.03 2.28 1navA1 PRO 399 HD2 0.09 0.05 0.21 -0.04 3.68 4.00 1navA1 PRO 399 HD3 0.11 0.22 0.23 -0.04 3.65 4.17 1navA1 LEU 400 H 0.11 0.15 -0.06 -0.55 8.37 8.02 1navA1 LEU 400 HA 0.06 0.07 0.36 -0.75 4.35 4.08 1navA1 LEU 400 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 1navA1 LEU 400 HB3 0.10 -0.01 0.01 -0.04 1.64 1.70 1navA1 LEU 400 HG 0.02 0.02 -0.13 -0.04 1.64 1.52 1navA1 LEU 400 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 1navA1 LEU 400 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 1navA1 PHE 401 H 0.31 0.05 -0.39 -0.55 8.34 7.76 1navA1 PHE 401 HA 0.17 0.03 0.27 -0.75 4.62 4.34 1navA1 PHE 401 HB2 0.16 -0.09 0.04 -0.04 3.15 3.22 1navA1 PHE 401 HB3 0.27 0.26 0.02 -0.04 3.06 3.58 1navA1 PHE 401 HD2 0.39 -0.01 -0.02 -0.04 7.28 7.60 1navA1 PHE 401 HE2 0.05 0.01 -0.08 -0.04 7.38 7.32 1navA1 PHE 401 HZ 0.32 0.00 -0.09 -0.04 7.32 7.51 1navA1 LEU 402 H 0.30 0.44 -0.30 -0.55 8.37 8.26 1navA1 LEU 402 HA 0.26 0.02 0.35 -0.75 4.35 4.23 1navA1 LEU 402 HB2 0.16 0.12 0.13 -0.04 1.64 2.00 1navA1 LEU 402 HB3 0.13 -0.08 -0.04 -0.04 1.64 1.61 1navA1 LEU 402 HG 0.42 0.08 -0.13 -0.04 1.64 1.96 1navA1 LEU 402 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.95 1navA1 LEU 402 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1navA1 GLU 403 H 0.06 0.55 -0.01 -0.55 8.60 8.66 1navA1 GLU 403 HA -0.00 -0.01 0.38 -0.75 4.29 3.91 1navA1 GLU 403 HB2 -0.01 0.04 0.13 -0.04 2.09 2.22 1navA1 GLU 403 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 1navA1 GLU 403 HG2 0.02 -0.04 0.00 -0.04 2.34 2.28 1navA1 GLU 403 HG3 0.04 0.17 0.01 -0.04 2.34 2.52 1navA1 VAL 404 H -0.14 0.58 -0.15 -0.55 8.24 7.99 1navA1 VAL 404 HA -0.25 0.05 0.42 -0.75 4.13 3.59 1navA1 VAL 404 HB -0.58 0.08 0.04 -0.04 2.12 1.62 1navA1 VAL 404 HG13 -0.93 -0.02 -0.11 -0.04 0.97 -0.13 1navA1 VAL 404 HG23 -0.16 -0.02 -0.03 -0.04 0.95 0.69 1navA1 PHE 405 H -0.34 0.28 -0.21 -0.55 8.34 7.52 1navA1 PHE 405 HA -0.28 0.26 1.08 -0.75 4.62 4.92 1navA1 PHE 405 HB2 -1.80 0.07 0.03 -0.04 3.15 1.41 1navA1 PHE 405 HB3 -1.35 -0.07 0.08 -0.04 3.06 1.67 1navA1 PHE 405 HD2 -0.35 0.11 0.00 -0.04 7.28 6.99 1navA1 PHE 405 HE2 0.17 -0.10 -0.06 -0.04 7.38 7.35 1navA1 PHE 405 HZ -0.05 -0.06 -0.15 -0.04 7.32 7.01 1navA1 GLU 406 H -0.09 0.45 -0.05 -0.55 8.60 8.36 1navA1 GLU 406 HA 0.17 0.04 0.62 -0.75 4.29 4.38 1navA1 GLU 406 HB2 0.09 0.57 0.21 -0.04 2.09 2.92 1navA1 GLU 406 HB3 0.06 -0.07 0.03 -0.04 1.99 1.97 1navA1 GLU 406 HG2 0.11 -0.17 0.12 -0.04 2.34 2.36 1navA1 GLU 406 HG3 0.36 0.04 0.02 -0.04 2.34 2.72 1navA1 ASP 407 H 0.06 0.06 0.14 -0.55 8.40 8.11 1navA1 ASP 407 HA 0.02 -0.05 0.30 -0.75 4.63 4.15 1navA1 ASP 407 HB2 0.00 0.37 0.02 -0.04 2.71 3.06 1navA1 ASP 407 HB3 0.01 -0.05 0.21 -0.04 2.70 2.82 1navA1 GLN 408 H 0.06 0.02 -0.18 -0.55 8.47 7.82 1navA1 GLN 408 HA 0.03 0.14 0.46 -0.75 4.36 4.24 1navA1 GLN 408 HB2 0.05 0.14 -0.10 -0.04 2.15 2.20 1navA1 GLN 408 HB3 0.04 -0.06 0.01 -0.04 2.02 1.97 1navA1 GLN 408 HG2 0.02 -0.07 -0.07 -0.04 2.40 2.24 1navA1 GLN 408 HG3 0.01 0.14 -0.84 -0.04 2.39 1.66 1navA1 GLN 408 HE21 0.07 0.04 -0.01 -0.04 6.97 7.02 1navA1 GLN 408 HE22 0.05 -0.11 -0.02 -0.04 7.69 7.56