============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 51.929 115.013 38.530 -99.200 -91.000 PHE 15 1.000 64.094 124.501 44.851 -99.200 -91.000 TRP 16 1.040 66.091 128.627 50.385 -99.200 -91.000 TRP6 16 1.020 66.244 129.331 48.146 -99.200 -91.000 TYR 62 0.840 47.975 119.450 33.920 -99.200 -91.000 TYR 64 0.840 44.440 126.319 31.928 -99.200 -91.000 TYR 80 0.840 30.732 127.051 25.214 -99.200 -91.000 HIS 104 0.900 32.484 117.859 31.038 -99.200 -91.000 PHE 106 1.000 32.336 121.401 34.221 -99.200 -91.000 TYR 125 0.840 36.166 117.330 45.588 -99.200 -91.000 TYR 139 0.840 31.029 142.633 46.577 -99.200 -91.000 TYR 154 0.840 43.206 110.682 35.296 -99.200 -91.000 PHE 163 1.000 26.587 123.088 47.757 -99.200 -91.000 PHE 170 1.000 26.739 131.901 53.615 -99.200 -91.000 TYR 174 0.840 30.558 135.808 53.833 -99.200 -91.000 TYR 178 0.840 31.326 136.921 43.255 -99.200 -91.000 TYR 186 0.840 42.121 115.269 50.647 -99.200 -91.000 TYR 187 0.840 45.167 121.396 57.049 -99.200 -91.000 PHE 193 1.000 37.278 124.469 46.157 -99.200 -91.000 TYR 196 0.840 36.814 137.777 45.626 -99.200 -91.000 HIS 201 0.900 24.333 141.574 59.680 -99.200 -91.000 HIS 227 0.900 33.673 150.642 55.361 -99.200 -91.000 TRP 230 1.040 33.179 150.828 42.350 -99.200 -91.000 TRP6 230 1.020 31.719 152.026 40.896 -99.200 -91.000 PHE 231 1.000 33.471 146.287 44.801 -99.200 -91.000 TRP 256 1.040 34.282 127.497 59.113 -99.200 -91.000 TRP6 256 1.020 33.300 127.673 61.247 -99.200 -91.000 TYR 264 0.840 47.353 143.766 54.371 -99.200 -91.000 TRP 265 1.040 39.293 145.188 48.825 -99.200 -91.000 TRP6 265 1.020 37.847 147.038 49.180 -99.200 -91.000 TYR 279 0.840 54.143 128.333 52.122 -99.200 -91.000 TYR 281 0.840 48.688 136.441 45.216 -99.200 -91.000 TRP 287 1.040 45.239 150.484 52.554 -99.200 -91.000 TRP6 287 1.020 47.098 149.965 53.915 -99.200 -91.000 HIS 288 0.900 50.161 145.283 52.247 -99.200 -91.000 TYR 301 0.840 37.964 124.942 59.775 -99.200 -91.000 TRP 308 1.040 49.124 139.129 55.840 -99.200 -91.000 TRP6 308 1.020 48.433 138.001 53.864 -99.200 -91.000 TRP 310 1.040 58.738 143.875 54.974 -99.200 -91.000 TRP6 310 1.020 60.959 144.156 54.235 -99.200 -91.000 HIS 311 0.900 57.797 138.665 49.499 -99.200 -91.000 TRP 324 1.040 56.050 148.143 41.741 -99.200 -91.000 TRP6 324 1.020 55.814 146.033 40.660 -99.200 -91.000 HIS 326 0.900 49.802 154.439 48.115 -99.200 -91.000 TYR 337 0.840 45.529 135.169 41.258 -99.200 -91.000 TYR 341 0.840 54.965 126.795 44.367 -99.200 -91.000 TYR 368 0.840 62.584 131.875 39.111 -99.200 -91.000 TYR 389 0.840 42.527 137.598 37.066 -99.200 -91.000 HIS 397 0.900 62.512 115.126 36.240 -99.200 -91.000 TYR 398 0.840 64.350 111.820 39.719 -99.200 -91.000 TYR 402 0.840 62.965 121.698 35.535 -99.200 -91.000 PHE 404 1.000 54.896 122.978 34.579 -99.200 -91.000 HIS 405 0.900 56.690 131.212 35.460 -99.200 -91.000 HIS 411 0.900 46.170 137.076 21.199 -99.200 -91.000 PHE 422 1.000 54.709 133.146 28.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v3bB1 ILE 142 HA 0.08 -0.04 0.17 -0.75 4.18 3.63 1v3bB1 ILE 142 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 1v3bB1 ILE 142 HG12 -0.16 -0.01 -0.07 -0.04 1.49 1.21 1v3bB1 ILE 142 HG13 0.05 0.01 0.04 -0.04 1.21 1.27 1v3bB1 ILE 142 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1v3bB1 ILE 142 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.83 1v3bB1 THR 143 H -0.03 0.18 0.12 -0.55 8.28 8.00 1v3bB1 THR 143 HA -0.22 0.27 0.90 -0.75 4.39 4.59 1v3bB1 THR 143 HB -0.17 -0.01 0.33 -0.04 4.32 4.43 1v3bB1 THR 143 HG23 -0.15 -0.04 -0.17 -0.04 1.22 0.82 1v3bB1 HIS 144 H -0.32 0.32 0.30 -0.55 8.41 8.16 1v3bB1 HIS 144 HA 0.02 -0.07 0.44 -0.75 4.63 4.27 1v3bB1 HIS 144 HB2 0.01 0.07 0.05 -0.04 3.26 3.35 1v3bB1 HIS 144 HB3 0.01 0.03 0.11 -0.04 3.20 3.31 1v3bB1 HIS 144 HD2 0.03 0.19 -0.24 -0.04 6.97 6.91 1v3bB1 HIS 144 HE1 0.14 -0.10 -0.49 -0.04 7.75 7.26 1v3bB1 ASP 145 H 0.08 0.48 0.39 -0.55 8.40 8.80 1v3bB1 ASP 145 HA 0.06 0.01 0.48 -0.75 4.63 4.43 1v3bB1 ASP 145 HB2 -0.02 -0.00 0.15 -0.04 2.71 2.80 1v3bB1 ASP 145 HB3 0.06 0.05 0.07 -0.04 2.70 2.84 1v3bB1 VAL 146 H 0.08 0.04 0.19 -0.55 8.24 8.00 1v3bB1 VAL 146 HA 0.05 0.09 0.41 -0.75 4.13 3.93 1v3bB1 VAL 146 HB 0.08 0.02 0.16 -0.04 2.12 2.34 1v3bB1 VAL 146 HG13 0.18 -0.01 0.02 -0.04 0.97 1.12 1v3bB1 VAL 146 HG23 0.10 0.00 0.00 -0.04 0.95 1.02 1v3bB1 GLY 147 H -0.03 0.14 0.17 -0.55 8.43 8.16 1v3bB1 GLY 147 HA2 -0.38 -0.03 0.36 -0.51 4.01 3.44 1v3bB1 GLY 147 HA3 -0.92 0.08 0.55 -0.51 4.01 3.21 1v3bB1 ILE 148 H -0.02 0.39 -0.26 -0.55 8.25 7.82 1v3bB1 ILE 148 HA -0.02 0.36 0.99 -0.75 4.18 4.76 1v3bB1 ILE 148 HB -0.04 0.19 0.06 -0.04 1.89 2.07 1v3bB1 ILE 148 HG12 -0.20 0.01 -0.09 -0.04 1.49 1.16 1v3bB1 ILE 148 HG13 -0.09 -0.03 -0.27 -0.04 1.21 0.78 1v3bB1 ILE 148 HG23 -0.23 -0.03 -0.19 -0.04 0.93 0.43 1v3bB1 ILE 148 HD13 -0.25 -0.04 -0.20 -0.04 0.88 0.35 1v3bB1 LYS 149 H -0.01 0.54 0.34 -0.55 8.42 8.73 1v3bB1 LYS 149 HA 0.04 0.17 0.49 -0.75 4.32 4.28 1v3bB1 LYS 149 HB2 0.06 0.04 0.09 -0.04 1.87 2.03 1v3bB1 LYS 149 HB3 0.05 0.03 -0.02 -0.04 1.79 1.80 1v3bB1 LYS 149 HG2 0.02 0.06 -0.09 -0.04 1.46 1.41 1v3bB1 LYS 149 HG3 0.05 0.03 -0.15 -0.04 1.46 1.35 1v3bB1 LYS 149 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.62 1v3bB1 LYS 149 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.63 1v3bB1 LYS 149 HE2 0.02 0.08 -0.23 -0.04 2.99 2.82 1v3bB1 LYS 149 HE3 -0.01 -0.00 -0.15 -0.04 2.99 2.79 1v3bB1 PRO 150 HA 0.04 0.14 0.51 -0.51 4.44 4.63 1v3bB1 PRO 150 HB2 0.12 -0.06 0.03 -0.04 2.28 2.33 1v3bB1 PRO 150 HB3 0.15 0.10 0.10 -0.04 2.02 2.33 1v3bB1 PRO 150 HG2 0.12 -0.09 -0.04 -0.04 2.03 1.98 1v3bB1 PRO 150 HG3 0.12 0.10 -0.22 -0.04 2.03 1.99 1v3bB1 PRO 150 HD2 0.10 0.03 0.13 -0.04 3.68 3.89 1v3bB1 PRO 150 HD3 0.11 0.26 -0.06 -0.04 3.65 3.92 1v3bB1 LEU 151 H -0.04 0.63 0.27 -0.55 8.37 8.68 1v3bB1 LEU 151 HA 0.01 0.00 0.24 -0.75 4.35 3.85 1v3bB1 LEU 151 HB2 -0.24 -0.02 -0.38 -0.04 1.64 0.96 1v3bB1 LEU 151 HB3 -0.09 0.02 -0.05 -0.04 1.64 1.48 1v3bB1 LEU 151 HG -0.30 -0.03 -0.19 -0.04 1.64 1.07 1v3bB1 LEU 151 HD13 -0.98 0.01 -0.15 -0.04 0.93 -0.23 1v3bB1 LEU 151 HD23 0.04 0.01 -0.39 -0.04 0.89 0.51 1v3bB1 ASN 152 H 0.12 0.16 0.12 -0.55 8.53 8.37 1v3bB1 ASN 152 HA 0.13 0.19 0.70 -0.75 4.76 5.03 1v3bB1 ASN 152 HB2 0.11 0.13 0.04 -0.04 2.88 3.12 1v3bB1 ASN 152 HB3 0.13 -0.01 0.19 -0.04 2.79 3.05 1v3bB1 ASN 152 HD21 0.09 -0.03 0.01 -0.04 7.03 7.06 1v3bB1 ASN 152 HD22 0.09 0.09 0.03 -0.04 7.74 7.91 1v3bB1 PRO 153 HA 0.32 0.21 0.22 -0.51 4.44 4.67 1v3bB1 PRO 153 HB2 0.15 -0.05 -0.44 -0.04 2.28 1.89 1v3bB1 PRO 153 HB3 0.09 -0.09 -0.92 -0.04 2.02 1.06 1v3bB1 PRO 153 HG2 -0.19 0.05 -0.18 -0.04 2.03 1.67 1v3bB1 PRO 153 HG3 -0.03 0.38 -0.24 -0.04 2.03 2.10 1v3bB1 PRO 153 HD2 0.13 0.02 0.06 -0.04 3.68 3.84 1v3bB1 PRO 153 HD3 0.06 0.38 0.17 -0.04 3.65 4.22 1v3bB1 ASP 154 H 0.17 0.09 -0.41 -0.55 8.40 7.70 1v3bB1 ASP 154 HA 0.16 0.09 0.45 -0.75 4.63 4.58 1v3bB1 ASP 154 HB2 0.13 -0.03 0.03 -0.04 2.71 2.80 1v3bB1 ASP 154 HB3 0.11 0.02 -0.09 -0.04 2.70 2.70 1v3bB1 ASP 155 H 0.17 0.21 -0.20 -0.55 8.40 8.03 1v3bB1 ASP 155 HA 0.11 0.12 0.63 -0.75 4.63 4.74 1v3bB1 ASP 155 HB2 0.15 0.04 0.08 -0.04 2.71 2.94 1v3bB1 ASP 155 HB3 0.12 0.03 -0.03 -0.04 2.70 2.77 1v3bB1 PHE 156 H 0.33 0.46 -0.03 -0.55 8.34 8.55 1v3bB1 PHE 156 HA 0.08 0.10 0.44 -0.75 4.62 4.49 1v3bB1 PHE 156 HB2 0.13 -0.10 -0.07 -0.04 3.15 3.06 1v3bB1 PHE 156 HB3 0.21 0.05 -0.07 -0.04 3.06 3.21 1v3bB1 PHE 156 HD2 0.25 0.11 -0.14 -0.04 7.28 7.47 1v3bB1 PHE 156 HE2 0.19 -0.05 -0.14 -0.04 7.38 7.35 1v3bB1 PHE 156 HZ 0.03 -0.04 -0.04 -0.04 7.32 7.23 1v3bB1 TRP 157 H 0.43 0.50 -0.10 -0.55 7.97 8.25 1v3bB1 TRP 157 HA -0.16 0.08 0.53 -0.75 4.62 4.31 1v3bB1 TRP 157 HB2 0.15 0.21 0.29 -0.04 3.23 3.84 1v3bB1 TRP 157 HB3 0.07 -0.04 0.29 -0.04 3.23 3.51 1v3bB1 TRP 157 HD1 0.04 -0.03 0.07 -0.04 7.22 7.25 1v3bB1 TRP 157 HE1 0.03 0.01 -0.05 -0.04 10.20 10.15 1v3bB1 TRP 157 HE3 0.19 0.13 -0.21 -0.04 7.59 7.65 1v3bB1 TRP 157 HZ2 0.03 -0.00 -0.23 -0.04 7.44 7.20 1v3bB1 TRP 157 HZ3 0.19 0.01 -0.22 -0.04 7.13 7.07 1v3bB1 TRP 157 HH2 0.05 -0.06 -0.35 -0.04 7.19 6.80 1v3bB1 ARG 158 H -0.30 0.65 -0.15 -0.55 8.46 8.12 1v3bB1 ARG 158 HA -0.14 0.05 0.66 -0.75 4.34 4.16 1v3bB1 ARG 158 HB2 -0.05 0.17 -0.18 -0.04 1.90 1.80 1v3bB1 ARG 158 HB3 -0.05 -0.06 -0.05 -0.04 1.80 1.60 1v3bB1 ARG 158 HG2 0.02 -0.05 -0.00 -0.04 1.67 1.60 1v3bB1 ARG 158 HG3 0.07 0.02 -0.63 -0.04 1.67 1.09 1v3bB1 ARG 158 HD2 0.02 -0.11 -0.01 -0.04 3.22 3.09 1v3bB1 ARG 158 HD3 0.06 0.14 0.05 -0.04 3.22 3.43 1v3bB1 CYS 159 H -0.12 0.26 0.12 -0.55 8.50 8.22 1v3bB1 CYS 159 HA -0.16 0.16 0.75 -0.75 4.58 4.58 1v3bB1 CYS 159 HB2 -0.14 0.06 -0.25 -0.04 2.97 2.60 1v3bB1 CYS 159 HB3 -0.13 0.08 -0.26 -0.04 2.97 2.63 1v3bB1 THR 160 H -0.08 0.16 0.12 -0.55 8.28 7.93 1v3bB1 THR 160 HA -0.04 0.13 0.68 -0.75 4.39 4.40 1v3bB1 THR 160 HB -0.03 -0.01 0.07 -0.04 4.32 4.30 1v3bB1 THR 160 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 1v3bB1 SER 161 H -0.07 0.19 -0.02 -0.55 8.46 8.01 1v3bB1 SER 161 HA -0.04 0.13 0.41 -0.75 4.49 4.24 1v3bB1 SER 161 HB2 -0.03 -0.04 0.04 -0.04 3.95 3.88 1v3bB1 SER 161 HB3 -0.03 0.10 -0.00 -0.04 3.93 3.96 1v3bB1 GLY 162 H -0.04 0.12 0.08 -0.55 8.43 8.04 1v3bB1 GLY 162 HA2 -0.04 0.06 0.31 -0.51 4.01 3.82 1v3bB1 GLY 162 HA3 -0.06 0.06 0.56 -0.51 4.01 4.06 1v3bB1 LEU 163 H -0.07 -0.10 0.23 -0.55 8.37 7.88 1v3bB1 LEU 163 HA -0.10 0.26 0.83 -0.75 4.35 4.59 1v3bB1 LEU 163 HB2 -0.03 -0.11 0.06 -0.04 1.64 1.52 1v3bB1 LEU 163 HB3 -0.03 0.17 0.02 -0.04 1.64 1.76 1v3bB1 LEU 163 HG -0.02 -0.09 -0.22 -0.04 1.64 1.26 1v3bB1 LEU 163 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1v3bB1 LEU 163 HD23 -0.01 0.04 0.03 -0.04 0.89 0.91 1v3bB1 PRO 164 HA -0.43 0.35 0.81 -0.51 4.44 4.66 1v3bB1 PRO 164 HB2 -1.91 0.03 -0.06 -0.04 2.28 0.30 1v3bB1 PRO 164 HB3 -0.78 0.09 -0.17 -0.04 2.02 1.12 1v3bB1 PRO 164 HG2 -0.89 -0.03 -0.01 -0.04 2.03 1.06 1v3bB1 PRO 164 HG3 -0.78 0.17 -0.30 -0.04 2.03 1.07 1v3bB1 PRO 164 HD2 -0.14 0.05 0.17 -0.04 3.68 3.72 1v3bB1 PRO 164 HD3 -0.25 0.11 0.03 -0.04 3.65 3.51 1v3bB1 SER 165 H -0.33 0.68 0.36 -0.55 8.46 8.63 1v3bB1 SER 165 HA 0.36 0.03 0.28 -0.75 4.49 4.41 1v3bB1 SER 165 HB2 0.13 -0.02 0.12 -0.04 3.95 4.13 1v3bB1 SER 165 HB3 0.07 0.08 -0.03 -0.04 3.93 4.01 1v3bB1 LEU 166 H 0.28 0.06 0.10 -0.55 8.37 8.27 1v3bB1 LEU 166 HA 0.16 0.26 0.64 -0.75 4.35 4.66 1v3bB1 LEU 166 HB2 0.16 -0.09 0.02 -0.04 1.64 1.70 1v3bB1 LEU 166 HB3 0.14 0.13 -0.07 -0.04 1.64 1.80 1v3bB1 LEU 166 HG 0.32 -0.09 -0.09 -0.04 1.64 1.74 1v3bB1 LEU 166 HD13 0.18 0.01 -0.27 -0.04 0.93 0.80 1v3bB1 LEU 166 HD23 0.30 0.02 -0.19 -0.04 0.89 0.98 1v3bB1 MET 167 H 0.02 0.72 0.28 -0.55 8.47 8.94 1v3bB1 MET 167 HA 0.02 0.07 0.73 -0.75 4.52 4.58 1v3bB1 MET 167 HB2 -0.01 0.05 -0.20 -0.04 2.15 1.94 1v3bB1 MET 167 HB3 -0.01 -0.01 0.04 -0.04 2.03 2.01 1v3bB1 MET 167 HG2 -0.04 -0.09 -0.18 -0.04 2.63 2.29 1v3bB1 MET 167 HG3 -0.03 0.23 -0.21 -0.04 2.56 2.51 1v3bB1 MET 167 HE3 -0.06 -0.01 -0.17 -0.04 2.10 1.83 1v3bB1 LYS 168 H 0.02 0.09 0.12 -0.55 8.42 8.09 1v3bB1 LYS 168 HA 0.03 0.25 0.48 -0.75 4.32 4.32 1v3bB1 LYS 168 HB2 0.02 -0.07 0.08 -0.04 1.87 1.86 1v3bB1 LYS 168 HB3 0.02 -0.00 0.06 -0.04 1.79 1.82 1v3bB1 LYS 168 HG2 0.04 0.18 0.07 -0.04 1.46 1.70 1v3bB1 LYS 168 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 1v3bB1 LYS 168 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1v3bB1 LYS 168 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 1v3bB1 LYS 168 HE2 0.03 0.03 0.00 -0.04 2.99 3.02 1v3bB1 LYS 168 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1v3bB1 THR 169 H 0.00 0.16 -0.04 -0.55 8.28 7.85 1v3bB1 THR 169 HA 0.00 0.05 0.32 -0.75 4.39 4.02 1v3bB1 THR 169 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 1v3bB1 THR 169 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.97 1v3bB1 PRO 170 HA 0.00 -0.02 0.38 -0.51 4.44 4.29 1v3bB1 PRO 170 HB2 0.00 0.14 -0.02 -0.04 2.28 2.37 1v3bB1 PRO 170 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 1v3bB1 PRO 170 HG2 -0.01 0.07 -0.05 -0.04 2.03 2.00 1v3bB1 PRO 170 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 1v3bB1 PRO 170 HD2 -0.02 0.13 0.21 -0.04 3.68 3.96 1v3bB1 PRO 170 HD3 -0.01 0.04 0.21 -0.04 3.65 3.85 1v3bB1 LYS 171 H 0.01 0.03 0.16 -0.55 8.42 8.06 1v3bB1 LYS 171 HA 0.02 0.09 0.52 -0.75 4.32 4.19 1v3bB1 LYS 171 HB2 0.01 -0.06 0.23 -0.04 1.87 2.00 1v3bB1 LYS 171 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 1v3bB1 LYS 171 HG2 0.02 0.13 0.05 -0.04 1.46 1.62 1v3bB1 LYS 171 HG3 0.02 -0.05 0.21 -0.04 1.46 1.60 1v3bB1 LYS 171 HD2 0.01 -0.03 0.13 -0.04 1.69 1.76 1v3bB1 LYS 171 HD3 0.01 -0.07 0.09 -0.04 1.68 1.67 1v3bB1 LYS 171 HE2 0.01 0.10 0.19 -0.04 2.99 3.25 1v3bB1 LYS 171 HE3 -0.00 -0.11 0.09 -0.04 2.99 2.93 1v3bB1 ILE 172 H 0.04 0.03 0.08 -0.55 8.25 7.85 1v3bB1 ILE 172 HA 0.02 0.08 0.30 -0.75 4.18 3.83 1v3bB1 ILE 172 HB 0.10 0.01 -0.02 -0.04 1.89 1.94 1v3bB1 ILE 172 HG12 0.09 -0.05 -0.20 -0.04 1.49 1.28 1v3bB1 ILE 172 HG13 0.06 -0.01 -0.37 -0.04 1.21 0.85 1v3bB1 ILE 172 HG23 0.03 0.01 0.00 -0.04 0.93 0.93 1v3bB1 ILE 172 HD13 0.21 0.01 -0.21 -0.04 0.88 0.85 1v3bB1 ARG 173 H 0.05 0.21 0.21 -0.55 8.46 8.38 1v3bB1 ARG 173 HA 0.04 0.13 0.84 -0.75 4.34 4.60 1v3bB1 ARG 173 HB2 0.04 -0.04 0.01 -0.04 1.90 1.87 1v3bB1 ARG 173 HB3 0.04 0.07 0.03 -0.04 1.80 1.90 1v3bB1 ARG 173 HG2 0.03 -0.02 -0.04 -0.04 1.67 1.59 1v3bB1 ARG 173 HG3 0.02 0.20 -0.37 -0.04 1.67 1.48 1v3bB1 ARG 173 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 1v3bB1 ARG 173 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1v3bB1 LEU 174 H 0.06 0.09 0.13 -0.55 8.37 8.11 1v3bB1 LEU 174 HA 0.12 0.22 0.57 -0.75 4.35 4.50 1v3bB1 LEU 174 HB2 0.10 -0.04 0.05 -0.04 1.64 1.71 1v3bB1 LEU 174 HB3 0.16 0.03 -0.02 -0.04 1.64 1.77 1v3bB1 LEU 174 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 1v3bB1 LEU 174 HD13 0.23 0.01 0.00 -0.04 0.93 1.13 1v3bB1 LEU 174 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.92 1v3bB1 MET 175 H 0.10 0.54 0.29 -0.55 8.47 8.86 1v3bB1 MET 175 HA 0.05 0.10 0.74 -0.75 4.52 4.66 1v3bB1 MET 175 HB2 0.05 -0.04 0.13 -0.04 2.15 2.25 1v3bB1 MET 175 HB3 0.04 0.00 0.03 -0.04 2.03 2.07 1v3bB1 MET 175 HG2 0.09 0.03 -0.12 -0.04 2.63 2.58 1v3bB1 MET 175 HG3 0.10 0.13 -0.10 -0.04 2.56 2.65 1v3bB1 MET 175 HE3 -0.07 -0.01 -0.13 -0.04 2.10 1.86 1v3bB1 PRO 176 HA 0.03 0.11 0.46 -0.51 4.44 4.52 1v3bB1 PRO 176 HB2 0.02 -0.05 0.06 -0.04 2.28 2.27 1v3bB1 PRO 176 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 1v3bB1 PRO 176 HG2 0.02 -0.00 -0.05 -0.04 2.03 1.96 1v3bB1 PRO 176 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 1v3bB1 PRO 176 HD2 0.03 0.06 0.17 -0.04 3.68 3.91 1v3bB1 PRO 176 HD3 0.04 0.37 0.10 -0.04 3.65 4.13 1v3bB1 GLY 177 H -0.00 0.09 0.12 -0.55 8.43 8.09 1v3bB1 GLY 177 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.79 1v3bB1 GLY 177 HA3 -0.00 0.25 0.78 -0.51 4.01 4.52 1v3bB1 PRO 178 HA -0.03 0.03 0.53 -0.51 4.44 4.46 1v3bB1 PRO 178 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.28 1v3bB1 PRO 178 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.04 1v3bB1 PRO 178 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 1v3bB1 PRO 178 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1v3bB1 PRO 178 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 1v3bB1 PRO 178 HD3 -0.01 0.08 0.15 -0.04 3.65 3.83 1v3bB1 GLY 179 H -0.05 0.15 0.24 -0.55 8.43 8.22 1v3bB1 GLY 179 HA2 -0.08 0.20 0.78 -0.51 4.01 4.40 1v3bB1 GLY 179 HA3 -0.10 0.00 0.31 -0.51 4.01 3.71 1v3bB1 LEU 180 H -0.09 0.21 -0.11 -0.55 8.37 7.84 1v3bB1 LEU 180 HA -0.03 0.19 0.80 -0.75 4.35 4.56 1v3bB1 LEU 180 HB2 -0.03 -0.00 -0.20 -0.04 1.64 1.36 1v3bB1 LEU 180 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.68 1v3bB1 LEU 180 HG -0.01 -0.00 -0.10 -0.04 1.64 1.49 1v3bB1 LEU 180 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1v3bB1 LEU 180 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1v3bB1 LEU 181 H -0.04 0.26 -0.08 -0.55 8.37 7.96 1v3bB1 LEU 181 HA -0.05 0.13 0.72 -0.75 4.35 4.39 1v3bB1 LEU 181 HB2 -0.04 0.11 -0.07 -0.04 1.64 1.60 1v3bB1 LEU 181 HB3 -0.04 0.03 -0.06 -0.04 1.64 1.52 1v3bB1 LEU 181 HG -0.17 -0.14 -0.26 -0.04 1.64 1.02 1v3bB1 LEU 181 HD13 -0.16 0.04 -0.34 -0.04 0.93 0.43 1v3bB1 LEU 181 HD23 -0.67 0.04 -0.18 -0.04 0.89 0.04 1v3bB1 ALA 182 H 0.18 0.08 -0.02 -0.55 8.40 8.10 1v3bB1 ALA 182 HA 0.03 0.01 0.29 -0.75 4.34 3.93 1v3bB1 ALA 182 HB3 0.07 0.00 -0.05 -0.04 1.41 1.40 1v3bB1 MET 183 H 0.01 0.19 0.18 -0.55 8.47 8.30 1v3bB1 MET 183 HA 0.03 0.17 0.69 -0.75 4.52 4.66 1v3bB1 MET 183 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 1v3bB1 MET 183 HB3 0.02 0.06 -0.06 -0.04 2.03 2.01 1v3bB1 MET 183 HG2 0.00 -0.09 -0.01 -0.04 2.63 2.50 1v3bB1 MET 183 HG3 0.00 0.15 -0.24 -0.04 2.56 2.43 1v3bB1 MET 183 HE3 0.02 0.01 -0.03 -0.04 2.10 2.07 1v3bB1 PRO 184 HA -0.01 0.05 0.46 -0.51 4.44 4.43 1v3bB1 PRO 184 HB2 0.02 0.12 0.01 -0.04 2.28 2.39 1v3bB1 PRO 184 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 1v3bB1 PRO 184 HG2 0.04 0.24 -0.16 -0.04 2.03 2.10 1v3bB1 PRO 184 HG3 0.03 0.01 -0.27 -0.04 2.03 1.75 1v3bB1 PRO 184 HD2 0.04 0.11 0.12 -0.04 3.68 3.91 1v3bB1 PRO 184 HD3 0.03 0.16 0.14 -0.04 3.65 3.94 1v3bB1 THR 185 H -0.02 0.11 0.09 -0.55 8.28 7.91 1v3bB1 THR 185 HA -0.01 0.28 0.85 -0.75 4.39 4.76 1v3bB1 THR 185 HB -0.02 -0.01 0.20 -0.04 4.32 4.45 1v3bB1 THR 185 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.06 1v3bB1 THR 186 H 0.02 0.32 -0.04 -0.55 8.28 8.03 1v3bB1 THR 186 HA 0.01 0.15 0.63 -0.75 4.39 4.43 1v3bB1 THR 186 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 1v3bB1 THR 186 HG23 0.03 0.00 -0.11 -0.04 1.22 1.09 1v3bB1 VAL 187 H 0.02 0.16 0.12 -0.55 8.24 7.99 1v3bB1 VAL 187 HA 0.03 0.16 0.35 -0.75 4.13 3.90 1v3bB1 VAL 187 HB 0.01 -0.01 0.08 -0.04 2.12 2.17 1v3bB1 VAL 187 HG13 0.01 0.00 -0.05 -0.04 0.97 0.90 1v3bB1 VAL 187 HG23 0.02 0.02 0.03 -0.04 0.95 0.97 1v3bB1 ASP 188 H 0.02 -0.00 -0.18 -0.55 8.40 7.69 1v3bB1 ASP 188 HA 0.03 0.27 0.85 -0.75 4.63 5.03 1v3bB1 ASP 188 HB2 0.02 -0.01 0.17 -0.04 2.71 2.85 1v3bB1 ASP 188 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 1v3bB1 GLY 189 H 0.03 0.14 -0.38 -0.55 8.43 7.68 1v3bB1 GLY 189 HA2 0.04 0.11 0.28 -0.51 4.01 3.93 1v3bB1 GLY 189 HA3 0.04 -0.11 0.28 -0.51 4.01 3.70 1v3bB1 CYS 190 H 0.03 0.62 0.32 -0.55 8.50 8.93 1v3bB1 CYS 190 HA 0.02 0.17 0.91 -0.75 4.58 4.92 1v3bB1 CYS 190 HB2 0.02 0.00 -0.39 -0.04 2.97 2.55 1v3bB1 CYS 190 HB3 0.01 0.13 -0.04 -0.04 2.97 3.03 1v3bB1 ILE 191 H -0.00 0.63 0.31 -0.55 8.25 8.64 1v3bB1 ILE 191 HA 0.01 0.33 1.10 -0.75 4.18 4.87 1v3bB1 ILE 191 HB 0.02 -0.01 0.14 -0.04 1.89 2.00 1v3bB1 ILE 191 HG12 0.03 -0.09 -0.24 -0.04 1.49 1.15 1v3bB1 ILE 191 HG13 0.04 0.12 -0.07 -0.04 1.21 1.26 1v3bB1 ILE 191 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.68 1v3bB1 ILE 191 HD13 0.03 -0.02 -0.35 -0.04 0.88 0.50 1v3bB1 ARG 192 H -0.02 0.68 0.35 -0.55 8.46 8.91 1v3bB1 ARG 192 HA -0.10 0.17 1.03 -0.75 4.34 4.70 1v3bB1 ARG 192 HB2 -0.08 -0.01 -0.07 -0.04 1.90 1.71 1v3bB1 ARG 192 HB3 -0.18 -0.08 0.07 -0.04 1.80 1.57 1v3bB1 ARG 192 HG2 -0.04 0.01 -0.25 -0.04 1.67 1.35 1v3bB1 ARG 192 HG3 -0.06 0.09 -0.04 -0.04 1.67 1.62 1v3bB1 ARG 192 HD2 -0.07 0.11 -0.24 -0.04 3.22 2.97 1v3bB1 ARG 192 HD3 -0.04 0.00 -0.06 -0.04 3.22 3.08 1v3bB1 THR 193 H -0.31 0.09 0.17 -0.55 8.28 7.67 1v3bB1 THR 193 HA -0.25 0.05 0.38 -0.75 4.39 3.81 1v3bB1 THR 193 HB -0.04 0.11 0.14 -0.04 4.32 4.49 1v3bB1 THR 193 HG23 -0.19 -0.02 0.05 -0.04 1.22 1.03 1v3bB1 PRO 194 HA -0.16 0.33 0.64 -0.51 4.44 4.75 1v3bB1 PRO 194 HB2 0.36 0.01 -0.13 -0.04 2.28 2.47 1v3bB1 PRO 194 HB3 0.22 0.01 -0.05 -0.04 2.02 2.15 1v3bB1 PRO 194 HG2 0.16 0.05 -0.09 -0.04 2.03 2.10 1v3bB1 PRO 194 HG3 0.13 -0.01 -0.15 -0.04 2.03 1.96 1v3bB1 PRO 194 HD2 -0.02 -0.00 0.14 -0.04 3.68 3.75 1v3bB1 PRO 194 HD3 -0.02 0.06 -0.14 -0.04 3.65 3.51 1v3bB1 SER 195 H -0.19 0.47 0.37 -0.55 8.46 8.56 1v3bB1 SER 195 HA 0.07 0.09 0.67 -0.75 4.49 4.57 1v3bB1 SER 195 HB2 0.00 0.20 -0.01 -0.04 3.95 4.10 1v3bB1 SER 195 HB3 -0.01 -0.19 0.11 -0.04 3.93 3.80 1v3bB1 LEU 196 H 0.16 0.24 0.15 -0.55 8.37 8.38 1v3bB1 LEU 196 HA 0.26 0.27 1.06 -0.75 4.35 5.19 1v3bB1 LEU 196 HB2 0.26 -0.02 -0.11 -0.04 1.64 1.73 1v3bB1 LEU 196 HB3 0.17 -0.03 0.02 -0.04 1.64 1.75 1v3bB1 LEU 196 HG 0.11 -0.01 -0.37 -0.04 1.64 1.33 1v3bB1 LEU 196 HD13 0.13 0.04 -0.06 -0.04 0.93 1.00 1v3bB1 LEU 196 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 1v3bB1 VAL 197 H 0.21 0.67 0.35 -0.55 8.24 8.92 1v3bB1 VAL 197 HA 0.15 0.21 0.99 -0.75 4.13 4.72 1v3bB1 VAL 197 HB 0.14 0.03 -0.15 -0.04 2.12 2.10 1v3bB1 VAL 197 HG13 0.13 -0.00 -0.14 -0.04 0.97 0.92 1v3bB1 VAL 197 HG23 0.11 0.01 -0.02 -0.04 0.95 1.00 1v3bB1 ILE 198 H 0.15 0.30 0.23 -0.55 8.25 8.39 1v3bB1 ILE 198 HA 0.22 0.20 1.09 -0.75 4.18 4.93 1v3bB1 ILE 198 HB 0.13 -0.01 0.05 -0.04 1.89 2.02 1v3bB1 ILE 198 HG12 0.11 0.03 -0.20 -0.04 1.49 1.40 1v3bB1 ILE 198 HG13 0.12 -0.10 -0.47 -0.04 1.21 0.71 1v3bB1 ILE 198 HG23 0.13 0.04 -0.12 -0.04 0.93 0.94 1v3bB1 ILE 198 HD13 0.03 -0.00 -0.21 -0.04 0.88 0.66 1v3bB1 ASN 199 H 0.20 0.58 0.31 -0.55 8.53 9.08 1v3bB1 ASN 199 HA 0.13 0.25 0.91 -0.75 4.76 5.31 1v3bB1 ASN 199 HB2 0.09 -0.07 0.30 -0.04 2.88 3.17 1v3bB1 ASN 199 HB3 0.09 0.05 0.04 -0.04 2.79 2.94 1v3bB1 ASN 199 HD21 -0.01 0.55 0.11 -0.04 7.03 7.63 1v3bB1 ASN 199 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.68 1v3bB1 ASP 200 H 0.09 0.12 0.24 -0.55 8.40 8.31 1v3bB1 ASP 200 HA 0.17 0.15 0.46 -0.75 4.63 4.66 1v3bB1 ASP 200 HB2 0.06 -0.07 0.15 -0.04 2.71 2.80 1v3bB1 ASP 200 HB3 0.07 0.05 0.16 -0.04 2.70 2.94 1v3bB1 LEU 201 H -0.02 -0.10 -0.30 -0.55 8.37 7.41 1v3bB1 LEU 201 HA -0.27 0.29 1.32 -0.75 4.35 4.93 1v3bB1 LEU 201 HB2 -0.16 0.08 -0.02 -0.04 1.64 1.49 1v3bB1 LEU 201 HB3 -0.21 0.05 -0.01 -0.04 1.64 1.43 1v3bB1 LEU 201 HG -0.04 -0.15 -0.13 -0.04 1.64 1.28 1v3bB1 LEU 201 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 1v3bB1 LEU 201 HD23 -0.05 0.07 -0.11 -0.04 0.89 0.76 1v3bB1 ILE 202 H -0.13 -0.00 0.15 -0.55 8.25 7.72 1v3bB1 ILE 202 HA -0.31 0.21 1.03 -0.75 4.18 4.36 1v3bB1 ILE 202 HB -0.08 0.21 0.29 -0.04 1.89 2.26 1v3bB1 ILE 202 HG12 -0.09 -0.03 0.04 -0.04 1.49 1.38 1v3bB1 ILE 202 HG13 -0.00 -0.08 -0.32 -0.04 1.21 0.77 1v3bB1 ILE 202 HG23 -0.36 -0.01 -0.10 -0.04 0.93 0.42 1v3bB1 ILE 202 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.66 1v3bB1 TYR 203 H 0.00 0.56 0.28 -0.55 8.29 8.58 1v3bB1 TYR 203 HA 0.10 0.20 0.84 -0.75 4.56 4.95 1v3bB1 TYR 203 HB2 0.03 0.13 0.11 -0.04 3.06 3.29 1v3bB1 TYR 203 HB3 0.08 -0.05 -0.09 -0.04 2.98 2.88 1v3bB1 TYR 203 HD2 0.06 0.02 -0.44 -0.04 7.15 6.75 1v3bB1 TYR 203 HE2 0.00 0.03 -0.30 -0.04 6.85 6.54 1v3bB1 ALA 204 H 0.22 0.64 0.37 -0.55 8.40 9.09 1v3bB1 ALA 204 HA -0.15 0.28 0.89 -0.75 4.34 4.61 1v3bB1 ALA 204 HB3 0.06 -0.01 -0.06 -0.04 1.41 1.35 1v3bB1 TYR 205 H 0.16 0.72 0.39 -0.55 8.29 9.01 1v3bB1 TYR 205 HA 0.13 0.36 1.05 -0.75 4.56 5.35 1v3bB1 TYR 205 HB2 0.21 -0.02 -0.08 -0.04 3.06 3.13 1v3bB1 TYR 205 HB3 0.19 -0.04 0.07 -0.04 2.98 3.16 1v3bB1 TYR 205 HD2 0.08 -0.02 -0.12 -0.04 7.15 7.04 1v3bB1 TYR 205 HE2 0.05 -0.08 -0.15 -0.04 6.85 6.63 1v3bB1 THR 206 H -0.34 0.56 0.37 -0.55 8.28 8.32 1v3bB1 THR 206 HA -0.19 0.35 1.13 -0.75 4.39 4.93 1v3bB1 THR 206 HB -0.01 -0.08 -0.19 -0.04 4.32 4.01 1v3bB1 THR 206 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 1v3bB1 SER 207 H -0.12 0.48 0.34 -0.55 8.46 8.61 1v3bB1 SER 207 HA -0.14 0.32 0.47 -0.75 4.49 4.39 1v3bB1 SER 207 HB2 -0.03 0.04 -0.06 -0.04 3.95 3.86 1v3bB1 SER 207 HB3 -0.22 -0.01 -0.14 -0.04 3.93 3.52 1v3bB1 ASN 208 H -0.04 0.77 0.27 -0.55 8.53 8.98 1v3bB1 ASN 208 HA 0.03 0.22 0.98 -0.75 4.76 5.23 1v3bB1 ASN 208 HB2 -0.02 -0.04 -0.00 -0.04 2.88 2.78 1v3bB1 ASN 208 HB3 -0.03 -0.07 0.10 -0.04 2.79 2.75 1v3bB1 ASN 208 HD21 0.01 0.03 -0.19 -0.04 7.03 6.84 1v3bB1 ASN 208 HD22 0.02 -0.09 -0.09 -0.04 7.74 7.54 1v3bB1 LEU 209 H 0.10 0.76 0.33 -0.55 8.37 9.01 1v3bB1 LEU 209 HA 0.05 0.35 1.07 -0.75 4.35 5.07 1v3bB1 LEU 209 HB2 0.05 0.03 -0.16 -0.04 1.64 1.52 1v3bB1 LEU 209 HB3 0.16 -0.08 0.10 -0.04 1.64 1.78 1v3bB1 LEU 209 HG 0.20 -0.10 -0.36 -0.04 1.64 1.33 1v3bB1 LEU 209 HD13 0.05 0.04 -0.18 -0.04 0.93 0.80 1v3bB1 LEU 209 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.62 1v3bB1 ILE 210 H 0.05 0.77 0.36 -0.55 8.25 8.87 1v3bB1 ILE 210 HA 0.04 0.07 0.84 -0.75 4.18 4.37 1v3bB1 ILE 210 HB 0.02 0.16 0.18 -0.04 1.89 2.20 1v3bB1 ILE 210 HG12 0.01 0.02 -0.10 -0.04 1.49 1.37 1v3bB1 ILE 210 HG13 0.02 -0.11 -0.35 -0.04 1.21 0.73 1v3bB1 ILE 210 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1v3bB1 ILE 210 HD13 -0.00 0.00 -0.31 -0.04 0.88 0.53 1v3bB1 THR 211 H 0.05 0.17 0.11 -0.55 8.28 8.07 1v3bB1 THR 211 HA 0.07 0.05 0.47 -0.75 4.39 4.23 1v3bB1 THR 211 HB 0.07 -0.03 0.08 -0.04 4.32 4.40 1v3bB1 THR 211 HG23 0.17 -0.00 -0.01 -0.04 1.22 1.34 1v3bB1 ARG 212 H 0.03 0.16 -0.33 -0.55 8.46 7.77 1v3bB1 ARG 212 HA 0.02 0.13 0.64 -0.75 4.34 4.38 1v3bB1 ARG 212 HB2 0.01 -0.02 0.09 -0.04 1.90 1.94 1v3bB1 ARG 212 HB3 0.02 0.01 -0.01 -0.04 1.80 1.78 1v3bB1 ARG 212 HG2 0.02 -0.02 -0.05 -0.04 1.67 1.58 1v3bB1 ARG 212 HG3 0.02 0.19 -0.27 -0.04 1.67 1.57 1v3bB1 ARG 212 HD2 0.02 -0.12 -0.22 -0.04 3.22 2.87 1v3bB1 ARG 212 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 1v3bB1 GLY 213 H 0.02 0.61 0.12 -0.55 8.43 8.63 1v3bB1 GLY 213 HA2 0.02 0.11 0.38 -0.51 4.01 4.01 1v3bB1 GLY 213 HA3 0.02 0.03 0.52 -0.51 4.01 4.06 1v3bB1 CYS 214 H 0.01 0.13 0.16 -0.55 8.50 8.25 1v3bB1 CYS 214 HA 0.00 0.22 0.80 -0.75 4.58 4.85 1v3bB1 CYS 214 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 1v3bB1 CYS 214 HB3 -0.01 -0.02 0.12 -0.04 2.97 3.01 1v3bB1 GLN 215 H 0.01 0.12 -0.11 -0.55 8.47 7.94 1v3bB1 GLN 215 HA 0.01 0.15 0.82 -0.75 4.36 4.59 1v3bB1 GLN 215 HB2 0.01 0.07 -0.05 -0.04 2.15 2.14 1v3bB1 GLN 215 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 1v3bB1 GLN 215 HG2 0.02 -0.05 -0.00 -0.04 2.40 2.32 1v3bB1 GLN 215 HG3 0.02 0.02 -0.00 -0.04 2.39 2.39 1v3bB1 GLN 215 HE21 0.02 0.06 -0.12 -0.04 6.97 6.89 1v3bB1 GLN 215 HE22 0.02 -0.06 -0.09 -0.04 7.69 7.51 1v3bB1 ASP 216 H 0.01 0.07 0.12 -0.55 8.40 8.05 1v3bB1 ASP 216 HA 0.00 0.07 0.36 -0.75 4.63 4.30 1v3bB1 ASP 216 HB2 0.01 0.03 0.11 -0.04 2.71 2.81 1v3bB1 ASP 216 HB3 0.01 -0.04 0.08 -0.04 2.70 2.72 1v3bB1 ILE 217 H -0.00 0.16 0.22 -0.55 8.25 8.08 1v3bB1 ILE 217 HA 0.00 0.22 0.89 -0.75 4.18 4.54 1v3bB1 ILE 217 HB -0.00 -0.04 0.22 -0.04 1.89 2.02 1v3bB1 ILE 217 HG12 -0.00 0.11 0.12 -0.04 1.49 1.67 1v3bB1 ILE 217 HG13 -0.01 -0.10 0.01 -0.04 1.21 1.06 1v3bB1 ILE 217 HG23 0.01 0.06 -0.09 -0.04 0.93 0.87 1v3bB1 ILE 217 HD13 0.00 -0.02 0.05 -0.04 0.88 0.87 1v3bB1 GLY 218 H -0.00 0.05 -0.02 -0.55 8.43 7.91 1v3bB1 GLY 218 HA2 -0.01 0.09 0.27 -0.51 4.01 3.86 1v3bB1 GLY 218 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 1v3bB1 LYS 219 H -0.02 0.08 -0.25 -0.55 8.42 7.68 1v3bB1 LYS 219 HA -0.06 0.33 0.78 -0.75 4.32 4.61 1v3bB1 LYS 219 HB2 -0.06 -0.08 -0.04 -0.04 1.87 1.65 1v3bB1 LYS 219 HB3 -0.11 -0.07 -0.02 -0.04 1.79 1.55 1v3bB1 LYS 219 HG2 -0.04 0.29 -0.51 -0.04 1.46 1.16 1v3bB1 LYS 219 HG3 -0.04 -0.02 -0.16 -0.04 1.46 1.20 1v3bB1 LYS 219 HD2 -0.07 0.02 -0.09 -0.04 1.69 1.50 1v3bB1 LYS 219 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 1v3bB1 LYS 219 HE2 -0.10 -0.04 -0.10 -0.04 2.99 2.71 1v3bB1 LYS 219 HE3 -0.07 -0.07 -0.07 -0.04 2.99 2.74 1v3bB1 SER 220 H -0.13 0.65 0.34 -0.55 8.46 8.77 1v3bB1 SER 220 HA -0.07 -0.01 0.51 -0.75 4.49 4.16 1v3bB1 SER 220 HB2 0.02 0.10 -0.05 -0.04 3.95 3.98 1v3bB1 SER 220 HB3 -0.01 0.11 0.14 -0.04 3.93 4.13 1v3bB1 TYR 221 H 0.19 0.52 0.36 -0.55 8.29 8.81 1v3bB1 TYR 221 HA 0.04 0.24 0.81 -0.75 4.56 4.89 1v3bB1 TYR 221 HB2 0.01 -0.04 0.09 -0.04 3.06 3.08 1v3bB1 TYR 221 HB3 0.02 0.04 0.01 -0.04 2.98 3.01 1v3bB1 TYR 221 HD2 -0.01 0.11 -0.01 -0.04 7.15 7.21 1v3bB1 TYR 221 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1v3bB1 GLN 222 H 0.23 0.26 0.20 -0.55 8.47 8.62 1v3bB1 GLN 222 HA 0.08 0.25 0.86 -0.75 4.36 4.80 1v3bB1 GLN 222 HB2 0.03 0.05 -0.06 -0.04 2.15 2.13 1v3bB1 GLN 222 HB3 0.16 -0.12 0.09 -0.04 2.02 2.12 1v3bB1 GLN 222 HG2 -0.12 -0.03 -0.17 -0.04 2.40 2.05 1v3bB1 GLN 222 HG3 0.05 0.00 -0.24 -0.04 2.39 2.17 1v3bB1 GLN 222 HE21 -0.05 0.06 -0.33 -0.04 6.97 6.61 1v3bB1 GLN 222 HE22 -0.04 -0.05 -0.21 -0.04 7.69 7.35 1v3bB1 VAL 223 H 0.07 0.74 0.26 -0.55 8.24 8.76 1v3bB1 VAL 223 HA 0.09 0.25 1.07 -0.75 4.13 4.79 1v3bB1 VAL 223 HB 0.04 0.01 0.10 -0.04 2.12 2.22 1v3bB1 VAL 223 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 1v3bB1 VAL 223 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.69 1v3bB1 LEU 224 H 0.15 0.81 0.39 -0.55 8.37 9.17 1v3bB1 LEU 224 HA 0.09 0.25 1.05 -0.75 4.35 4.98 1v3bB1 LEU 224 HB2 0.32 -0.03 -0.09 -0.04 1.64 1.81 1v3bB1 LEU 224 HB3 0.34 -0.02 0.12 -0.04 1.64 2.04 1v3bB1 LEU 224 HG 0.12 -0.01 -0.38 -0.04 1.64 1.33 1v3bB1 LEU 224 HD13 0.09 0.03 -0.15 -0.04 0.93 0.86 1v3bB1 LEU 224 HD23 0.22 -0.01 -0.17 -0.04 0.89 0.88 1v3bB1 GLN 225 H 0.11 0.90 0.45 -0.55 8.47 9.38 1v3bB1 GLN 225 HA 0.05 0.26 1.08 -0.75 4.36 4.99 1v3bB1 GLN 225 HB2 0.15 -0.05 -0.03 -0.04 2.15 2.18 1v3bB1 GLN 225 HB3 0.31 0.05 0.17 -0.04 2.02 2.51 1v3bB1 GLN 225 HG2 0.09 -0.06 -0.37 -0.04 2.40 2.01 1v3bB1 GLN 225 HG3 0.07 0.04 -0.05 -0.04 2.39 2.41 1v3bB1 GLN 225 HE21 0.04 0.35 0.09 -0.04 6.97 7.41 1v3bB1 GLN 225 HE22 0.13 -0.09 -0.08 -0.04 7.69 7.60 1v3bB1 ILE 226 H -0.05 0.74 0.42 -0.55 8.25 8.82 1v3bB1 ILE 226 HA -0.25 0.24 1.10 -0.75 4.18 4.52 1v3bB1 ILE 226 HB -0.06 -0.04 0.10 -0.04 1.89 1.86 1v3bB1 ILE 226 HG12 0.01 0.01 -0.18 -0.04 1.49 1.29 1v3bB1 ILE 226 HG13 0.01 -0.08 -0.42 -0.04 1.21 0.68 1v3bB1 ILE 226 HG23 0.11 0.03 0.01 -0.04 0.93 1.04 1v3bB1 ILE 226 HD13 0.02 0.00 -0.16 -0.04 0.88 0.71 1v3bB1 GLY 227 H -0.62 0.57 0.29 -0.55 8.43 8.12 1v3bB1 GLY 227 HA2 0.03 0.07 0.61 -0.51 4.01 4.21 1v3bB1 GLY 227 HA3 -0.05 0.06 0.45 -0.51 4.01 3.96 1v3bB1 ILE 228 H 0.24 0.68 0.27 -0.55 8.25 8.89 1v3bB1 ILE 228 HA 0.29 0.09 0.87 -0.75 4.18 4.68 1v3bB1 ILE 228 HB 0.17 0.00 -0.31 -0.04 1.89 1.71 1v3bB1 ILE 228 HG12 0.12 0.00 -0.06 -0.04 1.49 1.52 1v3bB1 ILE 228 HG13 0.12 -0.08 -0.37 -0.04 1.21 0.84 1v3bB1 ILE 228 HG23 -0.02 0.02 -0.41 -0.04 0.93 0.48 1v3bB1 ILE 228 HD13 0.07 0.04 -0.19 -0.04 0.88 0.76 1v3bB1 ILE 229 H 0.71 0.20 0.08 -0.55 8.25 8.70 1v3bB1 ILE 229 HA -0.02 0.33 0.89 -0.75 4.18 4.62 1v3bB1 ILE 229 HB -0.32 0.00 0.06 -0.04 1.89 1.60 1v3bB1 ILE 229 HG12 -0.34 0.01 -0.28 -0.04 1.49 0.84 1v3bB1 ILE 229 HG13 0.04 -0.10 -0.31 -0.04 1.21 0.80 1v3bB1 ILE 229 HG23 -0.04 0.00 -0.27 -0.04 0.93 0.58 1v3bB1 ILE 229 HD13 -0.19 0.02 -0.22 -0.04 0.88 0.44 1v3bB1 THR 230 H -0.01 0.59 0.24 -0.55 8.28 8.55 1v3bB1 THR 230 HA -0.01 0.06 0.90 -0.75 4.39 4.59 1v3bB1 THR 230 HB 0.01 0.00 0.06 -0.04 4.32 4.35 1v3bB1 THR 230 HG23 0.06 0.00 -0.27 -0.04 1.22 0.97 1v3bB1 VAL 231 H -0.03 0.10 0.09 -0.55 8.24 7.85 1v3bB1 VAL 231 HA -0.11 0.16 0.22 -0.75 4.13 3.64 1v3bB1 VAL 231 HB 0.01 -0.04 0.07 -0.04 2.12 2.12 1v3bB1 VAL 231 HG13 0.01 0.03 -0.30 -0.04 0.97 0.67 1v3bB1 VAL 231 HG23 -0.10 -0.00 -0.14 -0.04 0.95 0.66 1v3bB1 ASN 232 H -0.05 0.55 0.18 -0.55 8.53 8.66 1v3bB1 ASN 232 HA -0.01 0.21 0.63 -0.75 4.76 4.84 1v3bB1 ASN 232 HB2 -0.01 -0.12 0.16 -0.04 2.88 2.87 1v3bB1 ASN 232 HB3 -0.02 0.14 -0.00 -0.04 2.79 2.86 1v3bB1 ASN 232 HD21 -0.02 0.07 -0.09 -0.04 7.03 6.94 1v3bB1 ASN 232 HD22 -0.02 0.06 -0.06 -0.04 7.74 7.69 1v3bB1 SER 233 H -0.00 0.19 0.13 -0.55 8.46 8.23 1v3bB1 SER 233 HA 0.00 0.11 0.35 -0.75 4.49 4.20 1v3bB1 SER 233 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 1v3bB1 SER 233 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 1v3bB1 ASP 234 H -0.01 0.05 -0.37 -0.55 8.40 7.52 1v3bB1 ASP 234 HA 0.01 0.19 0.72 -0.75 4.63 4.80 1v3bB1 ASP 234 HB2 -0.00 -0.00 -0.03 -0.04 2.71 2.63 1v3bB1 ASP 234 HB3 0.01 0.04 0.10 -0.04 2.70 2.80 1v3bB1 LEU 235 H 0.00 0.58 -0.40 -0.55 8.37 8.00 1v3bB1 LEU 235 HA 0.02 0.06 0.19 -0.75 4.35 3.87 1v3bB1 LEU 235 HB2 0.03 0.18 -0.00 -0.04 1.64 1.81 1v3bB1 LEU 235 HB3 0.05 -0.06 0.12 -0.04 1.64 1.71 1v3bB1 LEU 235 HG 0.02 0.01 -0.44 -0.04 1.64 1.19 1v3bB1 LEU 235 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 1v3bB1 LEU 235 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 1v3bB1 VAL 236 H -0.05 -0.02 -0.28 -0.55 8.24 7.34 1v3bB1 VAL 236 HA -0.16 0.24 0.82 -0.75 4.13 4.28 1v3bB1 VAL 236 HB -0.36 0.07 0.01 -0.04 2.12 1.80 1v3bB1 VAL 236 HG13 0.01 0.04 -0.23 -0.04 0.97 0.75 1v3bB1 VAL 236 HG23 -0.07 -0.01 -0.18 -0.04 0.95 0.65 1v3bB1 PRO 237 HA -0.21 0.10 0.23 -0.51 4.44 4.06 1v3bB1 PRO 237 HB2 -0.28 0.00 -0.17 -0.04 2.28 1.79 1v3bB1 PRO 237 HB3 -0.25 0.02 -0.14 -0.04 2.02 1.61 1v3bB1 PRO 237 HG2 -0.60 0.04 -0.11 -0.04 2.03 1.32 1v3bB1 PRO 237 HG3 -0.68 0.04 -0.08 -0.04 2.03 1.27 1v3bB1 PRO 237 HD2 -1.12 0.11 0.07 -0.04 3.68 2.70 1v3bB1 PRO 237 HD3 -0.52 0.17 0.14 -0.04 3.65 3.40 1v3bB1 ASP 238 H -0.04 0.47 0.25 -0.55 8.40 8.53 1v3bB1 ASP 238 HA 0.22 0.07 0.52 -0.75 4.63 4.69 1v3bB1 ASP 238 HB2 -0.02 0.02 -0.33 -0.04 2.71 2.34 1v3bB1 ASP 238 HB3 -0.02 0.01 -0.08 -0.04 2.70 2.56 1v3bB1 LEU 239 H -0.23 0.12 0.06 -0.55 8.37 7.77 1v3bB1 LEU 239 HA -0.45 0.06 0.46 -0.75 4.35 3.66 1v3bB1 LEU 239 HB2 -0.33 -0.00 0.01 -0.04 1.64 1.28 1v3bB1 LEU 239 HB3 -0.63 0.01 -0.14 -0.04 1.64 0.84 1v3bB1 LEU 239 HG -0.94 -0.01 -0.04 -0.04 1.64 0.61 1v3bB1 LEU 239 HD13 -0.59 -0.00 -0.13 -0.04 0.93 0.16 1v3bB1 LEU 239 HD23 -1.53 -0.00 -0.19 -0.04 0.89 -0.87 1v3bB1 ASN 240 H 0.16 0.47 0.15 -0.55 8.53 8.76 1v3bB1 ASN 240 HA 0.04 0.16 0.74 -0.75 4.76 4.95 1v3bB1 ASN 240 HB2 0.04 -0.02 -0.16 -0.04 2.88 2.69 1v3bB1 ASN 240 HB3 0.10 0.03 0.12 -0.04 2.79 3.00 1v3bB1 ASN 240 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.94 1v3bB1 ASN 240 HD22 0.05 -0.04 -0.11 -0.04 7.74 7.59 1v3bB1 PRO 241 HA 0.09 -0.01 0.44 -0.51 4.44 4.44 1v3bB1 PRO 241 HB2 0.04 0.03 -0.14 -0.04 2.28 2.17 1v3bB1 PRO 241 HB3 0.12 -0.00 -0.06 -0.04 2.02 2.04 1v3bB1 PRO 241 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 1v3bB1 PRO 241 HG3 0.04 0.11 -0.02 -0.04 2.03 2.12 1v3bB1 PRO 241 HD2 0.04 0.15 0.10 -0.04 3.68 3.93 1v3bB1 PRO 241 HD3 0.08 0.08 -0.28 -0.04 3.65 3.48 1v3bB1 ARG 242 H -0.01 0.61 0.59 -0.55 8.46 9.09 1v3bB1 ARG 242 HA 0.00 0.16 0.93 -0.75 4.34 4.68 1v3bB1 ARG 242 HB2 -0.06 0.06 0.14 -0.04 1.90 2.00 1v3bB1 ARG 242 HB3 -0.05 -0.04 0.06 -0.04 1.80 1.73 1v3bB1 ARG 242 HG2 0.12 -0.12 0.06 -0.04 1.67 1.69 1v3bB1 ARG 242 HG3 0.17 0.02 -0.03 -0.04 1.67 1.78 1v3bB1 ARG 242 HD2 0.06 0.07 -0.64 -0.04 3.22 2.68 1v3bB1 ARG 242 HD3 0.09 -0.02 -0.11 -0.04 3.22 3.14 1v3bB1 ILE 243 H -0.06 0.47 0.42 -0.55 8.25 8.53 1v3bB1 ILE 243 HA -0.05 0.18 0.83 -0.75 4.18 4.38 1v3bB1 ILE 243 HB -0.08 0.02 0.06 -0.04 1.89 1.85 1v3bB1 ILE 243 HG12 -0.18 -0.01 0.06 -0.04 1.49 1.32 1v3bB1 ILE 243 HG13 -0.08 -0.10 -0.16 -0.04 1.21 0.83 1v3bB1 ILE 243 HG23 -0.15 0.00 -0.19 -0.04 0.93 0.55 1v3bB1 ILE 243 HD13 -0.22 0.03 -0.08 -0.04 0.88 0.57 1v3bB1 SER 244 H -0.03 0.27 0.24 -0.55 8.46 8.39 1v3bB1 SER 244 HA 0.02 0.39 1.11 -0.75 4.49 5.25 1v3bB1 SER 244 HB2 0.01 -0.01 -0.21 -0.04 3.95 3.70 1v3bB1 SER 244 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.83 1v3bB1 HIS 245 H 0.04 0.71 0.38 -0.55 8.41 9.00 1v3bB1 HIS 245 HA -0.15 0.16 0.84 -0.75 4.63 4.72 1v3bB1 HIS 245 HB2 -0.17 0.00 -0.08 -0.04 3.26 2.97 1v3bB1 HIS 245 HB3 -0.25 0.00 0.02 -0.04 3.20 2.93 1v3bB1 HIS 245 HD2 -2.47 -0.08 -0.35 -0.04 6.97 4.03 1v3bB1 HIS 245 HE1 -0.19 -0.03 0.04 -0.04 7.75 7.53 1v3bB1 THR 246 H -0.79 0.22 0.13 -0.55 8.28 7.29 1v3bB1 THR 246 HA -0.10 0.24 0.97 -0.75 4.39 4.75 1v3bB1 THR 246 HB -0.25 -0.03 0.14 -0.04 4.32 4.14 1v3bB1 THR 246 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.04 1v3bB1 PHE 247 H 0.25 0.82 0.36 -0.55 8.34 9.22 1v3bB1 PHE 247 HA 0.07 0.08 0.77 -0.75 4.62 4.79 1v3bB1 PHE 247 HB2 0.06 -0.02 0.18 -0.04 3.15 3.33 1v3bB1 PHE 247 HB3 0.06 -0.00 0.03 -0.04 3.06 3.10 1v3bB1 PHE 247 HD2 0.09 0.08 -0.06 -0.04 7.28 7.35 1v3bB1 PHE 247 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.25 1v3bB1 PHE 247 HZ -0.00 0.01 -0.17 -0.04 7.32 7.11 1v3bB1 ASN 248 H 0.17 0.13 0.16 -0.55 8.53 8.44 1v3bB1 ASN 248 HA 0.05 0.01 0.40 -0.75 4.76 4.46 1v3bB1 ASN 248 HB2 0.07 0.09 0.18 -0.04 2.88 3.17 1v3bB1 ASN 248 HB3 0.07 0.00 0.16 -0.04 2.79 2.99 1v3bB1 ASN 248 HD21 0.00 0.05 -0.00 -0.04 7.03 7.04 1v3bB1 ASN 248 HD22 0.03 0.06 0.02 -0.04 7.74 7.80 1v3bB1 ILE 249 H -0.12 0.13 0.19 -0.55 8.25 7.90 1v3bB1 ILE 249 HA -0.31 0.40 0.30 -0.75 4.18 3.81 1v3bB1 ILE 249 HB -1.28 0.03 0.08 -0.04 1.89 0.67 1v3bB1 ILE 249 HG12 -0.29 -0.02 -0.09 -0.04 1.49 1.05 1v3bB1 ILE 249 HG13 -0.63 -0.07 -0.13 -0.04 1.21 0.33 1v3bB1 ILE 249 HG23 -0.19 0.01 -0.04 -0.04 0.93 0.68 1v3bB1 ILE 249 HD13 -0.40 0.01 -0.06 -0.04 0.88 0.39 1v3bB1 ASN 250 H -0.07 0.01 -0.21 -0.55 8.53 7.70 1v3bB1 ASN 250 HA -0.06 0.18 0.55 -0.75 4.76 4.67 1v3bB1 ASN 250 HB2 -0.03 -0.05 0.02 -0.04 2.88 2.78 1v3bB1 ASN 250 HB3 -0.03 0.08 0.06 -0.04 2.79 2.86 1v3bB1 ASN 250 HD21 -0.03 0.01 0.00 -0.04 7.03 6.97 1v3bB1 ASN 250 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1v3bB1 ASP 251 H -0.01 0.21 -0.32 -0.55 8.40 7.73 1v3bB1 ASP 251 HA -0.01 0.07 0.37 -0.75 4.63 4.31 1v3bB1 ASP 251 HB2 0.03 0.12 0.03 -0.04 2.71 2.84 1v3bB1 ASP 251 HB3 0.01 -0.00 -0.05 -0.04 2.70 2.61 1v3bB1 ASN 252 H -0.03 0.20 -0.39 -0.55 8.53 7.76 1v3bB1 ASN 252 HA -0.03 0.05 0.20 -0.75 4.76 4.23 1v3bB1 ASN 252 HB2 -0.03 0.17 -0.33 -0.04 2.88 2.65 1v3bB1 ASN 252 HB3 -0.01 0.14 -0.19 -0.04 2.79 2.69 1v3bB1 ASN 252 HD21 0.00 -0.21 -0.10 -0.04 7.03 6.68 1v3bB1 ASN 252 HD22 -0.00 0.23 -0.07 -0.04 7.74 7.86 1v3bB1 ARG 253 H -0.01 -0.03 -0.29 -0.55 8.46 7.58 1v3bB1 ARG 253 HA -0.02 0.27 0.49 -0.75 4.34 4.32 1v3bB1 ARG 253 HB2 -0.04 -0.09 -0.09 -0.04 1.90 1.65 1v3bB1 ARG 253 HB3 -0.07 -0.01 -0.13 -0.04 1.80 1.55 1v3bB1 ARG 253 HG2 -0.09 0.03 -0.15 -0.04 1.67 1.42 1v3bB1 ARG 253 HG3 -0.04 -0.03 -0.16 -0.04 1.67 1.40 1v3bB1 ARG 253 HD2 -0.11 -0.06 -0.09 -0.04 3.22 2.91 1v3bB1 ARG 253 HD3 -0.30 0.02 -0.15 -0.04 3.22 2.75 1v3bB1 LYS 254 H 0.00 0.72 0.40 -0.55 8.42 8.99 1v3bB1 LYS 254 HA -0.00 0.09 0.74 -0.75 4.32 4.39 1v3bB1 LYS 254 HB2 0.04 0.02 -0.02 -0.04 1.87 1.87 1v3bB1 LYS 254 HB3 0.00 -0.09 0.02 -0.04 1.79 1.68 1v3bB1 LYS 254 HG2 0.01 0.26 -0.75 -0.04 1.46 0.93 1v3bB1 LYS 254 HG3 0.02 -0.05 -0.13 -0.04 1.46 1.26 1v3bB1 LYS 254 HD2 -0.01 -0.10 -0.04 -0.04 1.69 1.50 1v3bB1 LYS 254 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1v3bB1 LYS 254 HE2 -0.00 0.09 -0.27 -0.04 2.99 2.77 1v3bB1 LYS 254 HE3 -0.00 -0.12 -0.12 -0.04 2.99 2.71 1v3bB1 SER 255 H 0.00 0.13 0.12 -0.55 8.46 8.17 1v3bB1 SER 255 HA 0.05 0.05 0.32 -0.75 4.49 4.15 1v3bB1 SER 255 HB2 0.01 -0.09 -0.12 -0.04 3.95 3.70 1v3bB1 SER 255 HB3 0.13 0.07 0.10 -0.04 3.93 4.19 1v3bB1 CYS 256 H -0.01 -0.03 -0.26 -0.55 8.50 7.66 1v3bB1 CYS 256 HA -0.04 0.31 0.62 -0.75 4.58 4.71 1v3bB1 CYS 256 HB2 -0.04 -0.03 -0.09 -0.04 2.97 2.77 1v3bB1 CYS 256 HB3 -0.06 0.04 -0.16 -0.04 2.97 2.75 1v3bB1 SER 257 H -0.07 0.60 0.43 -0.55 8.46 8.87 1v3bB1 SER 257 HA 0.11 0.43 0.74 -0.75 4.49 5.01 1v3bB1 SER 257 HB2 0.00 -0.09 0.16 -0.04 3.95 3.98 1v3bB1 SER 257 HB3 0.38 -0.01 0.07 -0.04 3.93 4.33 1v3bB1 LEU 258 H 0.21 0.22 0.11 -0.55 8.37 8.36 1v3bB1 LEU 258 HA 0.31 0.37 1.14 -0.75 4.35 5.41 1v3bB1 LEU 258 HB2 0.15 -0.03 -0.06 -0.04 1.64 1.65 1v3bB1 LEU 258 HB3 0.15 -0.00 -0.02 -0.04 1.64 1.72 1v3bB1 LEU 258 HG 0.08 0.01 -0.35 -0.04 1.64 1.35 1v3bB1 LEU 258 HD13 0.08 -0.02 -0.33 -0.04 0.93 0.62 1v3bB1 LEU 258 HD23 0.09 0.02 -0.16 -0.04 0.89 0.80 1v3bB1 ALA 259 H 0.23 0.66 0.36 -0.55 8.40 9.10 1v3bB1 ALA 259 HA -0.02 0.22 0.48 -0.75 4.34 4.27 1v3bB1 ALA 259 HB3 -0.49 -0.01 -0.15 -0.04 1.41 0.72 1v3bB1 LEU 260 H -0.00 0.21 0.07 -0.55 8.37 8.10 1v3bB1 LEU 260 HA 0.07 0.32 1.09 -0.75 4.35 5.08 1v3bB1 LEU 260 HB2 0.04 -0.07 -0.01 -0.04 1.64 1.56 1v3bB1 LEU 260 HB3 0.02 0.12 -0.15 -0.04 1.64 1.59 1v3bB1 LEU 260 HG 0.08 -0.08 -0.32 -0.04 1.64 1.28 1v3bB1 LEU 260 HD13 0.10 0.03 -0.36 -0.04 0.93 0.66 1v3bB1 LEU 260 HD23 0.08 0.05 -0.28 -0.04 0.89 0.69 1v3bB1 LEU 261 H -0.01 0.76 0.01 -0.55 8.37 8.59 1v3bB1 LEU 261 HA -0.64 0.11 0.77 -0.75 4.35 3.84 1v3bB1 LEU 261 HB2 -0.48 0.02 -0.18 -0.04 1.64 0.96 1v3bB1 LEU 261 HB3 -0.08 -0.04 0.12 -0.04 1.64 1.59 1v3bB1 LEU 261 HG -1.83 0.00 -0.05 -0.04 1.64 -0.28 1v3bB1 LEU 261 HD13 -0.28 0.01 -0.09 -0.04 0.93 0.53 1v3bB1 LEU 261 HD23 -0.39 -0.01 -0.14 -0.04 0.89 0.31 1v3bB1 ASN 262 H -0.11 0.18 -0.00 -0.55 8.53 8.05 1v3bB1 ASN 262 HA -0.04 0.01 0.34 -0.75 4.76 4.32 1v3bB1 ASN 262 HB2 -0.07 0.15 0.09 -0.04 2.88 3.01 1v3bB1 ASN 262 HB3 -0.05 0.02 0.17 -0.04 2.79 2.89 1v3bB1 ASN 262 HD21 0.03 0.02 -0.04 -0.04 7.03 6.99 1v3bB1 ASN 262 HD22 -0.03 0.03 -0.06 -0.04 7.74 7.64 1v3bB1 THR 263 H -0.05 0.11 0.23 -0.55 8.28 8.02 1v3bB1 THR 263 HA -0.10 0.28 1.06 -0.75 4.39 4.88 1v3bB1 THR 263 HB -0.31 0.06 0.18 -0.04 4.32 4.21 1v3bB1 THR 263 HG23 -0.23 0.00 -0.07 -0.04 1.22 0.89 1v3bB1 ASP 264 H 0.00 0.62 -0.02 -0.55 8.40 8.45 1v3bB1 ASP 264 HA 0.06 0.17 0.87 -0.75 4.63 4.98 1v3bB1 ASP 264 HB2 0.13 0.03 0.12 -0.04 2.71 2.95 1v3bB1 ASP 264 HB3 0.12 0.04 -0.13 -0.04 2.70 2.69 1v3bB1 VAL 265 H 0.06 0.74 0.28 -0.55 8.24 8.77 1v3bB1 VAL 265 HA 0.15 0.19 0.95 -0.75 4.13 4.67 1v3bB1 VAL 265 HB 0.07 -0.04 0.05 -0.04 2.12 2.16 1v3bB1 VAL 265 HG13 0.11 -0.01 -0.26 -0.04 0.97 0.78 1v3bB1 VAL 265 HG23 0.07 0.02 -0.24 -0.04 0.95 0.76 1v3bB1 TYR 266 H 0.32 0.84 0.33 -0.55 8.29 9.23 1v3bB1 TYR 266 HA 0.11 0.26 0.98 -0.75 4.56 5.16 1v3bB1 TYR 266 HB2 0.08 -0.01 0.04 -0.04 3.06 3.14 1v3bB1 TYR 266 HB3 0.38 -0.00 -0.11 -0.04 2.98 3.21 1v3bB1 TYR 266 HD2 0.09 -0.02 -0.30 -0.04 7.15 6.88 1v3bB1 TYR 266 HE2 0.01 -0.01 -0.16 -0.04 6.85 6.65 1v3bB1 GLN 267 H 0.05 0.75 0.29 -0.55 8.47 9.02 1v3bB1 GLN 267 HA 0.13 0.35 1.05 -0.75 4.36 5.14 1v3bB1 GLN 267 HB2 0.02 -0.02 -0.12 -0.04 2.15 1.98 1v3bB1 GLN 267 HB3 -0.11 -0.08 0.12 -0.04 2.02 1.90 1v3bB1 GLN 267 HG2 -0.19 -0.04 -0.34 -0.04 2.40 1.79 1v3bB1 GLN 267 HG3 -0.06 0.13 -0.15 -0.04 2.39 2.27 1v3bB1 GLN 267 HE21 -1.14 -0.03 -0.16 -0.04 6.97 5.60 1v3bB1 GLN 267 HE22 -0.78 -0.04 -0.14 -0.04 7.69 6.68 1v3bB1 LEU 268 H -0.24 0.51 0.21 -0.55 8.37 8.31 1v3bB1 LEU 268 HA -0.26 0.26 1.01 -0.75 4.35 4.62 1v3bB1 LEU 268 HB2 -1.64 -0.05 -0.05 -0.04 1.64 -0.14 1v3bB1 LEU 268 HB3 -0.93 -0.05 0.12 -0.04 1.64 0.74 1v3bB1 LEU 268 HG -0.32 0.08 -0.14 -0.04 1.64 1.21 1v3bB1 LEU 268 HD13 -0.28 0.02 -0.14 -0.04 0.93 0.49 1v3bB1 LEU 268 HD23 -0.47 -0.02 -0.14 -0.04 0.89 0.22 1v3bB1 CYS 269 H -0.14 0.66 0.39 -0.55 8.50 8.86 1v3bB1 CYS 269 HA -0.07 0.25 0.90 -0.75 4.58 4.90 1v3bB1 CYS 269 HB2 -0.10 -0.06 -0.07 -0.04 2.97 2.70 1v3bB1 CYS 269 HB3 -0.06 0.06 0.03 -0.04 2.97 2.96 1v3bB1 SER 270 H 0.02 0.64 0.34 -0.55 8.46 8.91 1v3bB1 SER 270 HA -0.02 0.27 0.96 -0.75 4.49 4.94 1v3bB1 SER 270 HB2 0.11 0.02 0.15 -0.04 3.95 4.19 1v3bB1 SER 270 HB3 0.22 -0.00 0.14 -0.04 3.93 4.25 1v3bB1 THR 271 H -0.00 0.56 -0.00 -0.55 8.28 8.28 1v3bB1 THR 271 HA 0.01 0.35 0.76 -0.75 4.39 4.76 1v3bB1 THR 271 HB -0.01 0.20 0.04 -0.04 4.32 4.52 1v3bB1 THR 271 HG23 -0.02 -0.05 -0.32 -0.04 1.22 0.79 1v3bB1 PRO 272 HA 0.03 -0.08 0.52 -0.51 4.44 4.40 1v3bB1 PRO 272 HB2 0.10 0.15 0.05 -0.04 2.28 2.54 1v3bB1 PRO 272 HB3 0.21 -0.00 0.08 -0.04 2.02 2.27 1v3bB1 PRO 272 HG2 0.05 0.03 0.01 -0.04 2.03 2.07 1v3bB1 PRO 272 HG3 0.10 -0.03 -0.02 -0.04 2.03 2.04 1v3bB1 PRO 272 HD2 0.04 0.39 -0.02 -0.04 3.68 4.05 1v3bB1 PRO 272 HD3 0.10 -0.00 -0.37 -0.04 3.65 3.34 1v3bB1 LYS 273 H 0.01 0.08 0.22 -0.55 8.42 8.18 1v3bB1 LYS 273 HA 0.01 0.24 0.85 -0.75 4.32 4.67 1v3bB1 LYS 273 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.88 1v3bB1 LYS 273 HB3 -0.00 -0.03 0.17 -0.04 1.79 1.89 1v3bB1 LYS 273 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.45 1v3bB1 LYS 273 HG3 -0.00 0.15 -0.18 -0.04 1.46 1.38 1v3bB1 LYS 273 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1v3bB1 LYS 273 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.63 1v3bB1 LYS 273 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1v3bB1 LYS 273 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1v3bB1 VAL 274 H 0.03 0.21 0.06 -0.55 8.24 7.99 1v3bB1 VAL 274 HA 0.01 0.15 0.68 -0.75 4.13 4.21 1v3bB1 VAL 274 HB 0.01 -0.07 0.05 -0.04 2.12 2.07 1v3bB1 VAL 274 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 1v3bB1 VAL 274 HG23 0.02 0.03 -0.14 -0.04 0.95 0.81 1v3bB1 ASP 275 H 0.01 0.10 0.10 -0.55 8.40 8.06 1v3bB1 ASP 275 HA 0.04 0.17 0.45 -0.75 4.63 4.53 1v3bB1 ASP 275 HB2 0.01 -0.07 0.16 -0.04 2.71 2.76 1v3bB1 ASP 275 HB3 0.01 0.10 0.10 -0.04 2.70 2.87 1v3bB1 GLU 276 H 0.06 0.15 0.16 -0.55 8.60 8.43 1v3bB1 GLU 276 HA 0.24 0.14 0.32 -0.75 4.29 4.23 1v3bB1 GLU 276 HB2 0.10 0.04 0.14 -0.04 2.09 2.33 1v3bB1 GLU 276 HB3 0.11 -0.06 0.15 -0.04 1.99 2.15 1v3bB1 GLU 276 HG2 0.57 0.03 -0.27 -0.04 2.34 2.63 1v3bB1 GLU 276 HG3 0.38 0.03 -0.02 -0.04 2.34 2.69 1v3bB1 ARG 277 H -0.07 0.09 -0.02 -0.55 8.46 7.91 1v3bB1 ARG 277 HA -0.03 0.14 0.53 -0.75 4.34 4.23 1v3bB1 ARG 277 HB2 -0.38 -0.08 0.10 -0.04 1.90 1.49 1v3bB1 ARG 277 HB3 -0.49 0.10 0.07 -0.04 1.80 1.44 1v3bB1 ARG 277 HG2 -1.15 0.13 0.07 -0.04 1.67 0.68 1v3bB1 ARG 277 HG3 -0.59 -0.13 0.03 -0.04 1.67 0.94 1v3bB1 ARG 277 HD2 -2.23 0.11 0.10 -0.04 3.22 1.16 1v3bB1 ARG 277 HD3 -2.35 -0.01 0.00 -0.04 3.22 0.82 1v3bB1 SER 278 H -0.01 0.05 -0.41 -0.55 8.46 7.54 1v3bB1 SER 278 HA -0.02 0.09 0.41 -0.75 4.49 4.21 1v3bB1 SER 278 HB2 0.01 0.06 0.02 -0.04 3.95 4.00 1v3bB1 SER 278 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.92 1v3bB1 ASP 279 H 0.10 0.34 -0.25 -0.55 8.40 8.04 1v3bB1 ASP 279 HA -0.01 0.04 0.36 -0.75 4.63 4.27 1v3bB1 ASP 279 HB2 0.10 -0.03 0.03 -0.04 2.71 2.76 1v3bB1 ASP 279 HB3 0.14 0.11 0.13 -0.04 2.70 3.04 1v3bB1 TYR 280 H 0.33 0.27 -0.18 -0.55 8.29 8.16 1v3bB1 TYR 280 HA 0.03 0.03 0.22 -0.75 4.56 4.09 1v3bB1 TYR 280 HB2 0.13 -0.01 0.03 -0.04 3.06 3.18 1v3bB1 TYR 280 HB3 0.13 0.14 -0.18 -0.04 2.98 3.02 1v3bB1 TYR 280 HD2 0.17 0.19 -0.05 -0.04 7.15 7.43 1v3bB1 TYR 280 HE2 0.10 -0.02 -0.23 -0.04 6.85 6.66 1v3bB1 ALA 281 H 0.10 0.27 -0.35 -0.55 8.40 7.86 1v3bB1 ALA 281 HA 0.05 -0.02 0.38 -0.75 4.34 4.00 1v3bB1 ALA 281 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1v3bB1 SER 282 H 0.00 0.32 -0.34 -0.55 8.46 7.89 1v3bB1 SER 282 HA -0.02 0.08 0.91 -0.75 4.49 4.71 1v3bB1 SER 282 HB2 -0.04 -0.00 0.04 -0.04 3.95 3.91 1v3bB1 SER 282 HB3 -0.02 -0.17 0.05 -0.04 3.93 3.75 1v3bB1 PRO 283 HA -0.11 0.00 0.44 -0.51 4.44 4.26 1v3bB1 PRO 283 HB2 -0.07 -0.06 0.02 -0.04 2.28 2.13 1v3bB1 PRO 283 HB3 -0.09 -0.07 0.07 -0.04 2.02 1.88 1v3bB1 PRO 283 HG2 -0.03 -0.06 0.09 -0.04 2.03 1.98 1v3bB1 PRO 283 HG3 -0.05 0.09 0.08 -0.04 2.03 2.11 1v3bB1 PRO 283 HD2 -0.04 -0.02 0.23 -0.04 3.68 3.82 1v3bB1 PRO 283 HD3 -0.03 0.25 0.32 -0.04 3.65 4.15 1v3bB1 GLY 284 H -0.17 0.23 0.23 -0.55 8.43 8.18 1v3bB1 GLY 284 HA2 -0.18 -0.16 0.46 -0.51 4.01 3.62 1v3bB1 GLY 284 HA3 -0.11 0.05 0.65 -0.51 4.01 4.09 1v3bB1 ILE 285 H -0.15 -0.06 0.10 -0.55 8.25 7.59 1v3bB1 ILE 285 HA -0.19 0.38 0.57 -0.75 4.18 4.18 1v3bB1 ILE 285 HB -0.23 -0.01 0.05 -0.04 1.89 1.66 1v3bB1 ILE 285 HG12 0.04 -0.13 -0.03 -0.04 1.49 1.32 1v3bB1 ILE 285 HG13 -0.05 0.05 -0.45 -0.04 1.21 0.71 1v3bB1 ILE 285 HG23 -0.18 -0.03 -0.34 -0.04 0.93 0.34 1v3bB1 ILE 285 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.68 1v3bB1 GLU 286 H -0.22 0.07 0.15 -0.55 8.60 8.06 1v3bB1 GLU 286 HA -0.06 0.06 0.56 -0.75 4.29 4.09 1v3bB1 GLU 286 HB2 -0.13 0.03 0.07 -0.04 2.09 2.03 1v3bB1 GLU 286 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 1v3bB1 GLU 286 HG2 -0.07 0.11 0.08 -0.04 2.34 2.42 1v3bB1 GLU 286 HG3 0.02 -0.05 0.11 -0.04 2.34 2.38 1v3bB1 ASP 287 H -0.03 0.08 0.13 -0.55 8.40 8.04 1v3bB1 ASP 287 HA -0.01 0.10 0.39 -0.75 4.63 4.35 1v3bB1 ASP 287 HB2 -0.01 0.03 0.04 -0.04 2.71 2.73 1v3bB1 ASP 287 HB3 0.00 0.04 -0.07 -0.04 2.70 2.63 1v3bB1 ILE 288 H 0.04 0.63 0.37 -0.55 8.25 8.74 1v3bB1 ILE 288 HA -0.04 0.30 1.02 -0.75 4.18 4.71 1v3bB1 ILE 288 HB -0.07 -0.06 0.05 -0.04 1.89 1.77 1v3bB1 ILE 288 HG12 -0.13 0.04 -0.06 -0.04 1.49 1.30 1v3bB1 ILE 288 HG13 -0.12 0.12 -0.33 -0.04 1.21 0.84 1v3bB1 ILE 288 HG23 -0.15 -0.01 -0.18 -0.04 0.93 0.55 1v3bB1 ILE 288 HD13 -0.20 -0.01 -0.19 -0.04 0.88 0.44 1v3bB1 VAL 289 H -0.03 0.71 0.30 -0.55 8.24 8.68 1v3bB1 VAL 289 HA 0.10 0.27 1.09 -0.75 4.13 4.84 1v3bB1 VAL 289 HB -0.05 -0.01 -0.05 -0.04 2.12 1.97 1v3bB1 VAL 289 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.64 1v3bB1 VAL 289 HG23 -0.01 -0.02 -0.25 -0.04 0.95 0.62 1v3bB1 LEU 290 H 0.13 0.61 0.31 -0.55 8.37 8.87 1v3bB1 LEU 290 HA -0.04 0.32 1.11 -0.75 4.35 4.98 1v3bB1 LEU 290 HB2 0.10 -0.01 -0.09 -0.04 1.64 1.60 1v3bB1 LEU 290 HB3 0.28 -0.03 0.11 -0.04 1.64 1.96 1v3bB1 LEU 290 HG 0.04 0.01 -0.45 -0.04 1.64 1.20 1v3bB1 LEU 290 HD13 0.19 0.03 -0.20 -0.04 0.93 0.90 1v3bB1 LEU 290 HD23 0.23 -0.01 -0.15 -0.04 0.89 0.92 1v3bB1 ASP 291 H -0.08 0.74 0.33 -0.55 8.40 8.84 1v3bB1 ASP 291 HA -0.03 0.21 1.03 -0.75 4.63 5.09 1v3bB1 ASP 291 HB2 -0.17 -0.03 0.09 -0.04 2.71 2.56 1v3bB1 ASP 291 HB3 0.06 -0.01 -0.07 -0.04 2.70 2.63 1v3bB1 ILE 292 H -0.06 0.66 0.34 -0.55 8.25 8.63 1v3bB1 ILE 292 HA -0.32 0.34 1.07 -0.75 4.18 4.51 1v3bB1 ILE 292 HB -0.18 -0.06 0.16 -0.04 1.89 1.77 1v3bB1 ILE 292 HG12 -1.07 0.01 -0.14 -0.04 1.49 0.25 1v3bB1 ILE 292 HG13 -0.23 -0.03 -0.43 -0.04 1.21 0.47 1v3bB1 ILE 292 HG23 -0.51 -0.01 -0.17 -0.04 0.93 0.20 1v3bB1 ILE 292 HD13 -0.14 -0.00 -0.11 -0.04 0.88 0.59 1v3bB1 VAL 293 H -0.07 0.70 0.27 -0.55 8.24 8.59 1v3bB1 VAL 293 HA -0.05 0.29 1.04 -0.75 4.13 4.66 1v3bB1 VAL 293 HB 0.04 -0.05 0.08 -0.04 2.12 2.14 1v3bB1 VAL 293 HG13 -0.05 0.06 -0.20 -0.04 0.97 0.74 1v3bB1 VAL 293 HG23 0.12 -0.00 -0.26 -0.04 0.95 0.77 1v3bB1 ASN 294 H -0.04 0.56 0.24 -0.55 8.53 8.75 1v3bB1 ASN 294 HA 0.03 0.12 0.68 -0.75 4.76 4.85 1v3bB1 ASN 294 HB2 -0.01 -0.11 0.11 -0.04 2.88 2.83 1v3bB1 ASN 294 HB3 0.02 -0.08 0.15 -0.04 2.79 2.84 1v3bB1 ASN 294 HD21 -0.02 0.07 -0.13 -0.04 7.03 6.91 1v3bB1 ASN 294 HD22 0.00 0.00 -0.12 -0.04 7.74 7.59 1v3bB1 TYR 295 H 0.15 0.12 0.15 -0.55 8.29 8.15 1v3bB1 TYR 295 HA -0.03 0.19 0.38 -0.75 4.56 4.34 1v3bB1 TYR 295 HB2 -0.03 0.02 0.17 -0.04 3.06 3.18 1v3bB1 TYR 295 HB3 -0.02 -0.05 0.05 -0.04 2.98 2.92 1v3bB1 TYR 295 HD2 -0.03 0.00 0.00 -0.04 7.15 7.08 1v3bB1 TYR 295 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 1v3bB1 ASP 296 H 0.03 -0.01 -0.18 -0.55 8.40 7.69 1v3bB1 ASP 296 HA -0.07 0.12 0.36 -0.75 4.63 4.29 1v3bB1 ASP 296 HB2 -0.03 0.05 0.06 -0.04 2.71 2.74 1v3bB1 ASP 296 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 1v3bB1 GLY 297 H -0.08 0.37 -0.67 -0.55 8.43 7.50 1v3bB1 GLY 297 HA2 -0.11 0.08 0.19 -0.51 4.01 3.65 1v3bB1 GLY 297 HA3 -0.10 0.16 0.63 -0.51 4.01 4.18 1v3bB1 SER 298 H -0.06 -0.06 -0.15 -0.55 8.46 7.64 1v3bB1 SER 298 HA -0.09 0.14 0.63 -0.75 4.49 4.41 1v3bB1 SER 298 HB2 -0.05 0.05 0.06 -0.04 3.95 3.97 1v3bB1 SER 298 HB3 -0.04 -0.00 0.00 -0.04 3.93 3.85 1v3bB1 ILE 299 H -0.10 0.16 0.20 -0.55 8.25 7.96 1v3bB1 ILE 299 HA -0.07 0.39 1.14 -0.75 4.18 4.88 1v3bB1 ILE 299 HB -0.15 -0.04 0.06 -0.04 1.89 1.72 1v3bB1 ILE 299 HG12 -0.18 0.02 -0.25 -0.04 1.49 1.03 1v3bB1 ILE 299 HG13 -0.28 -0.00 -0.56 -0.04 1.21 0.33 1v3bB1 ILE 299 HG23 0.10 -0.02 -0.25 -0.04 0.93 0.71 1v3bB1 ILE 299 HD13 -1.11 -0.01 -0.09 -0.04 0.88 -0.38 1v3bB1 SER 300 H -0.05 0.68 0.36 -0.55 8.46 8.91 1v3bB1 SER 300 HA -0.02 0.15 0.93 -0.75 4.49 4.79 1v3bB1 SER 300 HB2 -0.03 0.02 0.03 -0.04 3.95 3.93 1v3bB1 SER 300 HB3 -0.06 0.02 0.16 -0.04 3.93 4.01 1v3bB1 THR 301 H -0.01 0.21 0.14 -0.55 8.28 8.08 1v3bB1 THR 301 HA -0.00 0.36 1.15 -0.75 4.39 5.14 1v3bB1 THR 301 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 1v3bB1 THR 301 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.94 1v3bB1 THR 302 H -0.01 0.62 0.31 -0.55 8.28 8.66 1v3bB1 THR 302 HA -0.15 0.15 1.02 -0.75 4.39 4.66 1v3bB1 THR 302 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 1v3bB1 THR 302 HG23 -0.71 0.03 -0.13 -0.04 1.22 0.37 1v3bB1 ARG 303 H -0.23 0.16 0.15 -0.55 8.46 8.00 1v3bB1 ARG 303 HA -0.05 0.21 0.99 -0.75 4.34 4.74 1v3bB1 ARG 303 HB2 -0.06 -0.01 -0.02 -0.04 1.90 1.76 1v3bB1 ARG 303 HB3 -0.11 -0.04 0.12 -0.04 1.80 1.73 1v3bB1 ARG 303 HG2 -0.05 -0.07 -0.37 -0.04 1.67 1.14 1v3bB1 ARG 303 HG3 -0.02 0.07 -0.11 -0.04 1.67 1.58 1v3bB1 ARG 303 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.05 1v3bB1 ARG 303 HD3 -0.03 -0.00 -0.08 -0.04 3.22 3.07 1v3bB1 PHE 304 H 0.16 0.97 0.39 -0.55 8.34 9.31 1v3bB1 PHE 304 HA -0.05 0.16 1.09 -0.75 4.62 5.06 1v3bB1 PHE 304 HB2 -0.09 0.00 0.11 -0.04 3.15 3.14 1v3bB1 PHE 304 HB3 -0.08 0.04 -0.11 -0.04 3.06 2.87 1v3bB1 PHE 304 HD2 -0.07 0.07 -0.17 -0.04 7.28 7.07 1v3bB1 PHE 304 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.21 1v3bB1 PHE 304 HZ -0.01 -0.01 -0.43 -0.04 7.32 6.83 1v3bB1 LYS 305 H 0.03 0.12 0.12 -0.55 8.42 8.14 1v3bB1 LYS 305 HA 0.02 0.17 0.69 -0.75 4.32 4.44 1v3bB1 LYS 305 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 1v3bB1 LYS 305 HB3 0.00 -0.00 0.14 -0.04 1.79 1.89 1v3bB1 LYS 305 HG2 -0.01 0.05 -0.07 -0.04 1.46 1.39 1v3bB1 LYS 305 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 1v3bB1 LYS 305 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1v3bB1 LYS 305 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1v3bB1 LYS 305 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.94 1v3bB1 LYS 305 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 1v3bB1 ASN 306 H 0.01 0.25 0.10 -0.55 8.53 8.34 1v3bB1 ASN 306 HA 0.15 0.10 0.30 -0.75 4.76 4.56 1v3bB1 ASN 306 HB2 -0.02 0.24 0.17 -0.04 2.88 3.23 1v3bB1 ASN 306 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.83 1v3bB1 ASN 306 HD21 -0.15 -0.01 -0.03 -0.04 7.03 6.79 1v3bB1 ASN 306 HD22 -0.02 -0.00 -0.25 -0.04 7.74 7.42 1v3bB1 ASN 307 H 0.03 0.02 -0.26 -0.55 8.53 7.78 1v3bB1 ASN 307 HA 0.06 0.15 0.39 -0.75 4.76 4.60 1v3bB1 ASN 307 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 1v3bB1 ASN 307 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 1v3bB1 ASN 307 HD21 -0.00 -0.02 -0.11 -0.04 7.03 6.86 1v3bB1 ASN 307 HD22 0.01 0.03 -0.19 -0.04 7.74 7.54 1v3bB1 ASN 308 H 0.07 0.25 -0.34 -0.55 8.53 7.95 1v3bB1 ASN 308 HA 0.05 0.08 0.57 -0.75 4.76 4.71 1v3bB1 ASN 308 HB2 0.16 0.10 0.11 -0.04 2.88 3.21 1v3bB1 ASN 308 HB3 0.20 0.02 0.11 -0.04 2.79 3.08 1v3bB1 ASN 308 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.96 1v3bB1 ASN 308 HD22 0.01 0.06 0.07 -0.04 7.74 7.84 1v3bB1 ILE 309 H 0.05 0.31 -0.33 -0.55 8.25 7.73 1v3bB1 ILE 309 HA -0.19 0.16 0.82 -0.75 4.18 4.22 1v3bB1 ILE 309 HB -0.32 0.08 -0.01 -0.04 1.89 1.59 1v3bB1 ILE 309 HG12 -0.35 -0.03 -0.20 -0.04 1.49 0.88 1v3bB1 ILE 309 HG13 0.00 -0.04 -0.28 -0.04 1.21 0.86 1v3bB1 ILE 309 HG23 -1.05 -0.02 -0.38 -0.04 0.93 -0.56 1v3bB1 ILE 309 HD13 -0.13 -0.01 -0.23 -0.04 0.88 0.47 1v3bB1 SER 310 H -0.29 0.52 0.30 -0.55 8.46 8.45 1v3bB1 SER 310 HA -0.11 0.15 0.81 -0.75 4.49 4.59 1v3bB1 SER 310 HB2 -0.28 -0.11 0.19 -0.04 3.95 3.72 1v3bB1 SER 310 HB3 -0.16 0.01 0.02 -0.04 3.93 3.76 1v3bB1 PHE 311 H 0.10 0.22 0.13 -0.55 8.34 8.24 1v3bB1 PHE 311 HA -0.30 0.14 0.91 -0.75 4.62 4.61 1v3bB1 PHE 311 HB2 -0.07 -0.05 -0.14 -0.04 3.15 2.85 1v3bB1 PHE 311 HB3 -0.01 0.17 -0.01 -0.04 3.06 3.16 1v3bB1 PHE 311 HD2 -0.31 0.05 -0.06 -0.04 7.28 6.92 1v3bB1 PHE 311 HE2 -0.35 0.18 -0.04 -0.04 7.38 7.12 1v3bB1 PHE 311 HZ -0.20 -0.01 -0.09 -0.04 7.32 6.97 1v3bB1 ASP 312 H -0.13 0.32 0.24 -0.55 8.40 8.29 1v3bB1 ASP 312 HA -0.19 0.08 0.50 -0.75 4.63 4.27 1v3bB1 ASP 312 HB2 0.05 -0.02 0.15 -0.04 2.71 2.86 1v3bB1 ASP 312 HB3 -0.45 0.03 0.18 -0.04 2.70 2.43 1v3bB1 GLN 313 H 0.18 0.23 -0.10 -0.55 8.47 8.23 1v3bB1 GLN 313 HA 0.04 0.13 0.40 -0.75 4.36 4.18 1v3bB1 GLN 313 HB2 0.02 0.00 0.13 -0.04 2.15 2.27 1v3bB1 GLN 313 HB3 0.05 0.10 -0.06 -0.04 2.02 2.07 1v3bB1 GLN 313 HG2 0.05 -0.12 -0.13 -0.04 2.40 2.16 1v3bB1 GLN 313 HG3 -0.13 0.09 -0.23 -0.04 2.39 2.07 1v3bB1 GLN 313 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 1v3bB1 GLN 313 HE22 0.05 -0.05 -0.09 -0.04 7.69 7.56 1v3bB1 PRO 314 HA -0.35 0.07 0.52 -0.51 4.44 4.18 1v3bB1 PRO 314 HB2 -0.38 -0.01 -0.01 -0.04 2.28 1.83 1v3bB1 PRO 314 HB3 -0.24 0.07 0.09 -0.04 2.02 1.90 1v3bB1 PRO 314 HG2 -0.07 0.04 0.08 -0.04 2.03 2.04 1v3bB1 PRO 314 HG3 -0.05 0.08 0.07 -0.04 2.03 2.09 1v3bB1 PRO 314 HD2 -0.16 0.04 0.19 -0.04 3.68 3.71 1v3bB1 PRO 314 HD3 0.02 0.16 0.23 -0.04 3.65 4.01 1v3bB1 TYR 315 H -0.45 0.18 0.20 -0.55 8.29 7.67 1v3bB1 TYR 315 HA -0.27 0.13 1.11 -0.75 4.56 4.77 1v3bB1 TYR 315 HB2 -0.55 -0.07 -0.05 -0.04 3.06 2.35 1v3bB1 TYR 315 HB3 -0.28 0.05 -0.29 -0.04 2.98 2.43 1v3bB1 TYR 315 HD2 -0.20 0.16 -0.21 -0.04 7.15 6.86 1v3bB1 TYR 315 HE2 0.02 -0.04 -0.27 -0.04 6.85 6.52 1v3bB1 ALA 316 H -0.19 0.58 0.11 -0.55 8.40 8.35 1v3bB1 ALA 316 HA -0.15 0.01 0.65 -0.75 4.34 4.09 1v3bB1 ALA 316 HB3 -0.10 0.06 -0.07 -0.04 1.41 1.26 1v3bB1 ALA 317 H -0.20 0.30 0.14 -0.55 8.40 8.10 1v3bB1 ALA 317 HA -0.39 0.08 0.53 -0.75 4.34 3.80 1v3bB1 ALA 317 HB3 -0.91 0.01 -0.16 -0.04 1.41 0.31 1v3bB1 LEU 318 H -0.59 0.23 0.06 -0.55 8.37 7.52 1v3bB1 LEU 318 HA -0.25 0.22 0.64 -0.75 4.35 4.21 1v3bB1 LEU 318 HB2 -0.30 -0.01 -0.27 -0.04 1.64 1.01 1v3bB1 LEU 318 HB3 -0.24 -0.01 -0.06 -0.04 1.64 1.28 1v3bB1 LEU 318 HG -0.24 0.04 -0.51 -0.04 1.64 0.89 1v3bB1 LEU 318 HD13 -0.19 0.03 -0.25 -0.04 0.93 0.47 1v3bB1 LEU 318 HD23 -0.34 -0.02 -0.26 -0.04 0.89 0.23 1v3bB1 TYR 319 H -0.32 0.88 0.31 -0.55 8.29 8.61 1v3bB1 TYR 319 HA -0.14 0.20 0.94 -0.75 4.56 4.80 1v3bB1 TYR 319 HB2 -0.58 -0.01 0.01 -0.04 3.06 2.43 1v3bB1 TYR 319 HB3 -0.05 0.15 0.07 -0.04 2.98 3.11 1v3bB1 TYR 319 HD2 -0.27 0.06 -0.06 -0.04 7.15 6.84 1v3bB1 TYR 319 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.68 1v3bB1 PRO 320 HA 0.04 0.08 0.52 -0.51 4.44 4.57 1v3bB1 PRO 320 HB2 0.03 0.38 0.17 -0.04 2.28 2.82 1v3bB1 PRO 320 HB3 -0.10 -0.06 0.13 -0.04 2.02 1.95 1v3bB1 PRO 320 HG2 -0.10 0.01 -0.34 -0.04 2.03 1.55 1v3bB1 PRO 320 HG3 -0.16 -0.04 -0.17 -0.04 2.03 1.62 1v3bB1 PRO 320 HD2 0.10 0.15 0.22 -0.04 3.68 4.11 1v3bB1 PRO 320 HD3 -0.03 0.13 0.06 -0.04 3.65 3.77 1v3bB1 SER 321 H 0.19 0.51 0.27 -0.55 8.46 8.89 1v3bB1 SER 321 HA 0.42 0.10 0.37 -0.75 4.49 4.62 1v3bB1 SER 321 HB2 0.21 -0.26 0.20 -0.04 3.95 4.06 1v3bB1 SER 321 HB3 0.25 -0.03 -0.29 -0.04 3.93 3.82 1v3bB1 VAL 322 H 0.14 0.13 -0.57 -0.55 8.24 7.40 1v3bB1 VAL 322 HA 0.06 0.25 0.08 -0.75 4.13 3.77 1v3bB1 VAL 322 HB -0.08 0.08 0.34 -0.04 2.12 2.43 1v3bB1 VAL 322 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1v3bB1 VAL 322 HG23 0.15 -0.04 -0.14 -0.04 0.95 0.88 1v3bB1 GLY 323 H 0.12 0.40 0.01 -0.55 8.43 8.41 1v3bB1 GLY 323 HA2 0.14 -0.03 0.56 -0.51 4.01 4.17 1v3bB1 GLY 323 HA3 0.30 0.08 0.31 -0.51 4.01 4.18 1v3bB1 PRO 324 HA 0.21 -0.03 0.71 -0.51 4.44 4.81 1v3bB1 PRO 324 HB2 0.11 0.15 0.23 -0.04 2.28 2.73 1v3bB1 PRO 324 HB3 0.14 -0.13 0.13 -0.04 2.02 2.12 1v3bB1 PRO 324 HG2 0.14 0.13 0.23 -0.04 2.03 2.49 1v3bB1 PRO 324 HG3 0.15 0.08 0.25 -0.04 2.03 2.47 1v3bB1 PRO 324 HD2 0.20 0.02 0.31 -0.04 3.68 4.17 1v3bB1 PRO 324 HD3 0.16 0.06 0.29 -0.04 3.65 4.13 1v3bB1 GLY 325 H 0.07 0.63 0.42 -0.55 8.43 9.00 1v3bB1 GLY 325 HA2 0.02 0.06 0.98 -0.51 4.01 4.57 1v3bB1 GLY 325 HA3 -0.26 0.02 0.53 -0.51 4.01 3.79 1v3bB1 ILE 326 H -0.15 0.67 0.42 -0.55 8.25 8.63 1v3bB1 ILE 326 HA -0.00 0.18 0.97 -0.75 4.18 4.57 1v3bB1 ILE 326 HB 0.02 -0.02 0.01 -0.04 1.89 1.86 1v3bB1 ILE 326 HG12 -0.06 0.10 0.08 -0.04 1.49 1.57 1v3bB1 ILE 326 HG13 -0.01 -0.05 -0.24 -0.04 1.21 0.87 1v3bB1 ILE 326 HG23 0.00 0.01 -0.34 -0.04 0.93 0.56 1v3bB1 ILE 326 HD13 -0.19 -0.00 -0.12 -0.04 0.88 0.52 1v3bB1 TYR 327 H 0.12 0.24 0.18 -0.55 8.29 8.28 1v3bB1 TYR 327 HA -0.09 0.20 0.75 -0.75 4.56 4.66 1v3bB1 TYR 327 HB2 -0.09 0.28 0.12 -0.04 3.06 3.33 1v3bB1 TYR 327 HB3 -0.02 -0.05 0.29 -0.04 2.98 3.16 1v3bB1 TYR 327 HD2 -0.07 0.03 -0.21 -0.04 7.15 6.86 1v3bB1 TYR 327 HE2 -0.04 0.09 -0.29 -0.04 6.85 6.57 1v3bB1 TYR 328 H -0.01 0.79 0.16 -0.55 8.29 8.68 1v3bB1 TYR 328 HA -0.21 0.11 0.94 -0.75 4.56 4.65 1v3bB1 TYR 328 HB2 -0.07 -0.01 -0.18 -0.04 3.06 2.76 1v3bB1 TYR 328 HB3 -0.06 0.06 0.03 -0.04 2.98 2.97 1v3bB1 TYR 328 HD2 -0.05 0.03 -0.07 -0.04 7.15 7.02 1v3bB1 TYR 328 HE2 -0.08 0.03 -0.10 -0.04 6.85 6.66 1v3bB1 LYS 329 H -0.45 0.18 0.13 -0.55 8.42 7.73 1v3bB1 LYS 329 HA -0.35 0.02 0.35 -0.75 4.32 3.59 1v3bB1 LYS 329 HB2 -0.30 0.15 0.09 -0.04 1.87 1.76 1v3bB1 LYS 329 HB3 -0.28 0.01 0.19 -0.04 1.79 1.66 1v3bB1 LYS 329 HG2 -1.70 -0.04 -0.22 -0.04 1.46 -0.54 1v3bB1 LYS 329 HG3 -0.55 0.04 -0.03 -0.04 1.46 0.87 1v3bB1 LYS 329 HD2 -0.37 0.01 0.06 -0.04 1.69 1.35 1v3bB1 LYS 329 HD3 -0.66 -0.03 0.07 -0.04 1.68 1.02 1v3bB1 LYS 329 HE2 -0.69 0.01 -0.02 -0.04 2.99 2.24 1v3bB1 LYS 329 HE3 -0.30 0.01 0.01 -0.04 2.99 2.66 1v3bB1 GLY 330 H -0.58 0.05 -0.28 -0.55 8.43 7.07 1v3bB1 GLY 330 HA2 -0.12 -0.04 0.25 -0.51 4.01 3.60 1v3bB1 GLY 330 HA3 -0.08 0.13 0.47 -0.51 4.01 4.02 1v3bB1 LYS 331 H -0.15 0.50 -0.42 -0.55 8.42 7.79 1v3bB1 LYS 331 HA 0.11 0.19 1.04 -0.75 4.32 4.90 1v3bB1 LYS 331 HB2 0.06 0.05 0.00 -0.04 1.87 1.94 1v3bB1 LYS 331 HB3 0.06 0.07 -0.04 -0.04 1.79 1.85 1v3bB1 LYS 331 HG2 0.06 0.08 -0.07 -0.04 1.46 1.48 1v3bB1 LYS 331 HG3 0.03 0.02 -0.22 -0.04 1.46 1.25 1v3bB1 LYS 331 HD2 0.12 -0.05 -0.08 -0.04 1.69 1.63 1v3bB1 LYS 331 HD3 0.08 0.14 -0.07 -0.04 1.68 1.79 1v3bB1 LYS 331 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.94 1v3bB1 LYS 331 HE3 0.09 -0.05 -0.08 -0.04 2.99 2.91 1v3bB1 ILE 332 H -0.01 0.20 0.15 -0.55 8.25 8.04 1v3bB1 ILE 332 HA -0.06 0.19 0.76 -0.75 4.18 4.31 1v3bB1 ILE 332 HB -0.26 -0.02 0.12 -0.04 1.89 1.69 1v3bB1 ILE 332 HG12 -0.45 -0.05 -0.09 -0.04 1.49 0.85 1v3bB1 ILE 332 HG13 -1.77 0.01 -0.13 -0.04 1.21 -0.73 1v3bB1 ILE 332 HG23 -0.41 -0.00 -0.24 -0.04 0.93 0.24 1v3bB1 ILE 332 HD13 -0.39 -0.00 -0.34 -0.04 0.88 0.11 1v3bB1 ILE 333 H -0.16 0.76 0.39 -0.55 8.25 8.70 1v3bB1 ILE 333 HA 0.00 0.27 1.09 -0.75 4.18 4.79 1v3bB1 ILE 333 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 1v3bB1 ILE 333 HG12 0.06 0.02 -0.19 -0.04 1.49 1.34 1v3bB1 ILE 333 HG13 0.06 0.07 -0.49 -0.04 1.21 0.82 1v3bB1 ILE 333 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.66 1v3bB1 ILE 333 HD13 0.19 -0.01 -0.11 -0.04 0.88 0.91 1v3bB1 PHE 334 H 0.20 0.79 0.33 -0.55 8.34 9.11 1v3bB1 PHE 334 HA 0.04 0.12 1.08 -0.75 4.62 5.11 1v3bB1 PHE 334 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.11 1v3bB1 PHE 334 HB3 0.03 0.14 0.03 -0.04 3.06 3.22 1v3bB1 PHE 334 HD2 0.03 0.07 -0.11 -0.04 7.28 7.23 1v3bB1 PHE 334 HE2 0.10 -0.01 -0.46 -0.04 7.38 6.97 1v3bB1 PHE 334 HZ 0.15 0.00 -0.44 -0.04 7.32 7.00 1v3bB1 LEU 335 H 0.24 0.21 0.18 -0.55 8.37 8.45 1v3bB1 LEU 335 HA 0.13 0.23 0.94 -0.75 4.35 4.90 1v3bB1 LEU 335 HB2 0.12 -0.04 0.02 -0.04 1.64 1.71 1v3bB1 LEU 335 HB3 0.18 0.03 0.04 -0.04 1.64 1.85 1v3bB1 LEU 335 HG 0.17 0.12 -0.08 -0.04 1.64 1.81 1v3bB1 LEU 335 HD13 0.11 0.03 0.00 -0.04 0.93 1.03 1v3bB1 LEU 335 HD23 0.15 0.01 -0.21 -0.04 0.89 0.80 1v3bB1 GLY 336 H 0.13 0.59 0.35 -0.55 8.43 8.95 1v3bB1 GLY 336 HA2 0.18 0.13 0.84 -0.51 4.01 4.65 1v3bB1 GLY 336 HA3 0.05 -0.04 0.17 -0.51 4.01 3.69 1v3bB1 TYR 337 H 0.04 0.69 0.27 -0.55 8.29 8.74 1v3bB1 TYR 337 HA 0.11 0.12 0.59 -0.75 4.56 4.63 1v3bB1 TYR 337 HB2 0.09 0.04 -0.09 -0.04 3.06 3.06 1v3bB1 TYR 337 HB3 0.11 0.16 -0.21 -0.04 2.98 3.00 1v3bB1 TYR 337 HD2 0.13 0.07 -0.36 -0.04 7.15 6.96 1v3bB1 TYR 337 HE2 0.16 0.08 -0.13 -0.04 6.85 6.91 1v3bB1 GLY 338 H 0.16 0.65 0.25 -0.55 8.43 8.95 1v3bB1 GLY 338 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.65 1v3bB1 GLY 338 HA3 -0.09 0.24 0.52 -0.51 4.01 4.18 1v3bB1 GLY 339 H -0.15 0.47 0.29 -0.55 8.43 8.49 1v3bB1 GLY 339 HA2 -0.05 0.37 1.01 -0.51 4.01 4.83 1v3bB1 GLY 339 HA3 0.09 0.04 0.22 -0.51 4.01 3.86 1v3bB1 LEU 340 H -0.21 0.67 0.29 -0.55 8.37 8.57 1v3bB1 LEU 340 HA -0.70 0.05 0.61 -0.75 4.35 3.55 1v3bB1 LEU 340 HB2 -0.19 -0.00 0.16 -0.04 1.64 1.56 1v3bB1 LEU 340 HB3 -0.27 -0.05 0.08 -0.04 1.64 1.36 1v3bB1 LEU 340 HG -0.28 0.10 0.02 -0.04 1.64 1.44 1v3bB1 LEU 340 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.75 1v3bB1 LEU 340 HD23 -0.71 -0.02 -0.10 -0.04 0.89 0.03 1v3bB1 GLU 341 H -0.40 0.67 0.27 -0.55 8.60 8.59 1v3bB1 GLU 341 HA -0.19 0.17 0.39 -0.75 4.29 3.90 1v3bB1 GLU 341 HB2 -0.33 -0.11 -0.34 -0.04 2.09 1.27 1v3bB1 GLU 341 HB3 -0.68 -0.07 0.02 -0.04 1.99 1.21 1v3bB1 GLU 341 HG2 -0.18 0.04 -0.13 -0.04 2.34 2.02 1v3bB1 GLU 341 HG3 -0.16 0.08 -0.06 -0.04 2.34 2.16 1v3bB1 HIS 342 H -0.44 0.03 0.01 -0.55 8.41 7.47 1v3bB1 HIS 342 HA -0.07 0.22 0.46 -0.75 4.63 4.49 1v3bB1 HIS 342 HB2 -0.07 -0.06 0.05 -0.04 3.26 3.14 1v3bB1 HIS 342 HB3 -0.05 0.04 -0.06 -0.04 3.20 3.08 1v3bB1 HIS 342 HD2 -0.05 -0.01 0.05 -0.04 6.97 6.91 1v3bB1 HIS 342 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.64 1v3bB1 PRO 343 HA -0.07 0.18 0.44 -0.51 4.44 4.48 1v3bB1 PRO 343 HB2 -0.05 -0.02 0.19 -0.04 2.28 2.36 1v3bB1 PRO 343 HB3 -0.06 0.12 0.13 -0.04 2.02 2.17 1v3bB1 PRO 343 HG2 -0.01 -0.04 0.04 -0.04 2.03 1.98 1v3bB1 PRO 343 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1v3bB1 PRO 343 HD2 0.10 -0.01 0.16 -0.04 3.68 3.89 1v3bB1 PRO 343 HD3 0.04 0.28 0.21 -0.04 3.65 4.14 1v3bB1 ILE 344 H -0.01 0.57 0.12 -0.55 8.25 8.38 1v3bB1 ILE 344 HA 0.00 -0.03 0.31 -0.75 4.18 3.72 1v3bB1 ILE 344 HB -0.00 0.02 0.07 -0.04 1.89 1.94 1v3bB1 ILE 344 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 1v3bB1 ILE 344 HG13 0.01 0.18 0.02 -0.04 1.21 1.38 1v3bB1 ILE 344 HG23 0.02 -0.04 -0.21 -0.04 0.93 0.65 1v3bB1 ILE 344 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1v3bB1 ASN 345 H 0.01 0.11 0.07 -0.55 8.53 8.18 1v3bB1 ASN 345 HA 0.05 0.26 1.00 -0.75 4.76 5.32 1v3bB1 ASN 345 HB2 0.02 -0.07 0.17 -0.04 2.88 2.96 1v3bB1 ASN 345 HB3 0.03 -0.02 0.04 -0.04 2.79 2.81 1v3bB1 ASN 345 HD21 -0.00 0.04 -0.03 -0.04 7.03 7.00 1v3bB1 ASN 345 HD22 0.00 -0.12 0.00 -0.04 7.74 7.59 1v3bB1 GLU 346 H 0.05 0.24 0.00 -0.55 8.60 8.34 1v3bB1 GLU 346 HA 0.03 0.15 0.75 -0.75 4.29 4.47 1v3bB1 GLU 346 HB2 0.04 0.02 -0.14 -0.04 2.09 1.98 1v3bB1 GLU 346 HB3 0.03 0.02 -0.09 -0.04 1.99 1.91 1v3bB1 GLU 346 HG2 0.03 0.05 -0.08 -0.04 2.34 2.30 1v3bB1 GLU 346 HG3 0.03 -0.03 -0.20 -0.04 2.34 2.10 1v3bB1 ASN 347 H 0.03 0.16 0.04 -0.55 8.53 8.22 1v3bB1 ASN 347 HA 0.04 0.12 0.76 -0.75 4.76 4.94 1v3bB1 ASN 347 HB2 0.03 -0.03 0.19 -0.04 2.88 3.02 1v3bB1 ASN 347 HB3 0.03 0.05 0.04 -0.04 2.79 2.87 1v3bB1 ASN 347 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.97 1v3bB1 ASN 347 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1v3bB1 VAL 348 H 0.07 0.17 -0.10 -0.55 8.24 7.82 1v3bB1 VAL 348 HA 0.04 0.00 0.10 -0.75 4.13 3.53 1v3bB1 VAL 348 HB 0.09 0.17 0.05 -0.04 2.12 2.39 1v3bB1 VAL 348 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.94 1v3bB1 VAL 348 HG23 0.15 0.06 -0.31 -0.04 0.95 0.81 1v3bB1 ILE 349 H -0.01 0.61 0.20 -0.55 8.25 8.50 1v3bB1 ILE 349 HA 0.01 -0.01 0.33 -0.75 4.18 3.76 1v3bB1 ILE 349 HB -0.10 0.21 -0.21 -0.04 1.89 1.74 1v3bB1 ILE 349 HG12 -0.22 -0.06 -0.24 -0.04 1.49 0.93 1v3bB1 ILE 349 HG13 -0.03 -0.05 0.03 -0.04 1.21 1.12 1v3bB1 ILE 349 HG23 -0.53 0.03 -0.34 -0.04 0.93 0.05 1v3bB1 ILE 349 HD13 -0.22 0.00 -0.10 -0.04 0.88 0.52 1v3bB1 CYS 350 H 0.09 0.21 0.20 -0.55 8.50 8.46 1v3bB1 CYS 350 HA 0.43 0.09 0.66 -0.75 4.58 5.01 1v3bB1 CYS 350 HB2 0.11 0.26 -0.45 -0.04 2.97 2.85 1v3bB1 CYS 350 HB3 0.07 -0.04 -0.07 -0.04 2.97 2.89 1v3bB1 ASN 351 H 0.22 0.31 0.04 -0.55 8.53 8.55 1v3bB1 ASN 351 HA 0.11 0.06 0.81 -0.75 4.76 4.99 1v3bB1 ASN 351 HB2 0.24 0.05 -0.17 -0.04 2.88 2.96 1v3bB1 ASN 351 HB3 0.35 0.10 0.11 -0.04 2.79 3.31 1v3bB1 ASN 351 HD21 0.15 -0.02 0.00 -0.04 7.03 7.12 1v3bB1 ASN 351 HD22 0.22 0.04 -0.01 -0.04 7.74 7.94 1v3bB1 THR 352 H 0.02 0.12 0.10 -0.55 8.28 7.97 1v3bB1 THR 352 HA -0.06 0.33 0.98 -0.75 4.39 4.89 1v3bB1 THR 352 HB -0.05 0.16 0.13 -0.04 4.32 4.52 1v3bB1 THR 352 HG23 -0.09 -0.04 -0.35 -0.04 1.22 0.69 1v3bB1 THR 353 H 0.04 0.02 -0.06 -0.55 8.28 7.73 1v3bB1 THR 353 HA 0.01 -0.01 0.41 -0.75 4.39 4.04 1v3bB1 THR 353 HB 0.06 0.08 0.06 -0.04 4.32 4.48 1v3bB1 THR 353 HG23 0.02 0.01 -0.10 -0.04 1.22 1.12 1v3bB1 GLY 354 H 0.01 0.08 0.17 -0.55 8.43 8.14 1v3bB1 GLY 354 HA2 0.01 -0.04 0.36 -0.51 4.01 3.82 1v3bB1 GLY 354 HA3 0.02 0.12 0.48 -0.51 4.01 4.12 1v3bB1 CYS 355 H -0.01 0.48 -0.44 -0.55 8.50 7.98 1v3bB1 CYS 355 HA -0.04 0.19 0.83 -0.75 4.58 4.81 1v3bB1 CYS 355 HB2 -0.06 0.06 0.24 -0.04 2.97 3.17 1v3bB1 CYS 355 HB3 -0.08 -0.07 0.11 -0.04 2.97 2.89 1v3bB1 PRO 356 HA -0.02 -0.06 0.43 -0.51 4.44 4.29 1v3bB1 PRO 356 HB2 -0.01 0.02 0.03 -0.04 2.28 2.27 1v3bB1 PRO 356 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.06 1v3bB1 PRO 356 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 1v3bB1 PRO 356 HG3 -0.01 0.03 0.07 -0.04 2.03 2.09 1v3bB1 PRO 356 HD2 -0.02 0.18 0.21 -0.04 3.68 4.01 1v3bB1 PRO 356 HD3 -0.01 0.14 -0.08 -0.04 3.65 3.66 1v3bB1 GLY 357 H -0.02 0.09 0.21 -0.55 8.43 8.17 1v3bB1 GLY 357 HA2 -0.02 -0.05 0.38 -0.51 4.01 3.80 1v3bB1 GLY 357 HA3 -0.02 0.11 0.46 -0.51 4.01 4.04 1v3bB1 LYS 358 H -0.05 0.54 -0.31 -0.55 8.42 8.05 1v3bB1 LYS 358 HA -0.07 0.04 0.71 -0.75 4.32 4.25 1v3bB1 LYS 358 HB2 -0.10 0.12 0.14 -0.04 1.87 1.99 1v3bB1 LYS 358 HB3 -0.15 -0.07 0.06 -0.04 1.79 1.59 1v3bB1 LYS 358 HG2 -0.07 0.08 -0.13 -0.04 1.46 1.30 1v3bB1 LYS 358 HG3 -0.11 0.03 0.01 -0.04 1.46 1.34 1v3bB1 LYS 358 HD2 -0.15 -0.07 0.01 -0.04 1.69 1.44 1v3bB1 LYS 358 HD3 -0.08 -0.05 -0.04 -0.04 1.68 1.47 1v3bB1 LYS 358 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.83 1v3bB1 LYS 358 HE3 -0.07 0.10 -0.02 -0.04 2.99 2.97 1v3bB1 THR 359 H -0.08 0.13 0.25 -0.55 8.28 8.03 1v3bB1 THR 359 HA -0.04 0.26 0.88 -0.75 4.39 4.73 1v3bB1 THR 359 HB -0.02 -0.04 0.14 -0.04 4.32 4.36 1v3bB1 THR 359 HG23 -0.03 0.09 -0.20 -0.04 1.22 1.03 1v3bB1 GLN 360 H -0.02 0.23 0.15 -0.55 8.47 8.28 1v3bB1 GLN 360 HA -0.02 0.13 0.33 -0.75 4.36 4.05 1v3bB1 GLN 360 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 1v3bB1 GLN 360 HB3 0.00 -0.02 0.10 -0.04 2.02 2.05 1v3bB1 GLN 360 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 1v3bB1 GLN 360 HG3 0.02 -0.01 -0.13 -0.04 2.39 2.22 1v3bB1 GLN 360 HE21 0.05 0.73 -0.14 -0.04 6.97 7.57 1v3bB1 GLN 360 HE22 0.04 -0.15 0.03 -0.04 7.69 7.56 1v3bB1 ARG 361 H -0.02 0.05 -0.26 -0.55 8.46 7.68 1v3bB1 ARG 361 HA 0.01 0.13 0.43 -0.75 4.34 4.16 1v3bB1 ARG 361 HB2 0.00 0.02 0.06 -0.04 1.90 1.95 1v3bB1 ARG 361 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.74 1v3bB1 ARG 361 HG2 0.00 0.02 -0.31 -0.04 1.67 1.34 1v3bB1 ARG 361 HG3 0.02 0.04 -0.00 -0.04 1.67 1.68 1v3bB1 ARG 361 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1v3bB1 ARG 361 HD3 0.01 0.03 -0.05 -0.04 3.22 3.18 1v3bB1 ASP 362 H -0.05 0.10 -0.19 -0.55 8.40 7.71 1v3bB1 ASP 362 HA -0.06 0.06 0.40 -0.75 4.63 4.28 1v3bB1 ASP 362 HB2 -0.15 0.13 0.17 -0.04 2.71 2.81 1v3bB1 ASP 362 HB3 -0.16 0.05 -0.03 -0.04 2.70 2.52 1v3bB1 CYS 363 H -0.10 0.27 -0.19 -0.55 8.50 7.94 1v3bB1 CYS 363 HA -0.14 0.02 0.34 -0.75 4.58 4.05 1v3bB1 CYS 363 HB2 -0.01 0.06 0.13 -0.04 2.97 3.11 1v3bB1 CYS 363 HB3 0.11 0.17 -0.08 -0.04 2.97 3.13 1v3bB1 ASN 364 H 0.01 0.52 -0.11 -0.55 8.53 8.41 1v3bB1 ASN 364 HA 0.08 0.01 0.37 -0.75 4.76 4.46 1v3bB1 ASN 364 HB2 0.04 0.05 0.18 -0.04 2.88 3.11 1v3bB1 ASN 364 HB3 0.08 0.01 0.06 -0.04 2.79 2.90 1v3bB1 ASN 364 HD21 0.03 -0.11 -0.03 -0.04 7.03 6.88 1v3bB1 ASN 364 HD22 0.04 -0.05 -0.04 -0.04 7.74 7.65 1v3bB1 GLN 365 H -0.01 0.46 -0.21 -0.55 8.47 8.17 1v3bB1 GLN 365 HA -0.10 0.05 0.46 -0.75 4.36 4.02 1v3bB1 GLN 365 HB2 -0.02 0.05 0.11 -0.04 2.15 2.24 1v3bB1 GLN 365 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.97 1v3bB1 GLN 365 HG2 0.04 -0.05 0.01 -0.04 2.40 2.36 1v3bB1 GLN 365 HG3 0.01 0.53 0.09 -0.04 2.39 2.97 1v3bB1 GLN 365 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.87 1v3bB1 GLN 365 HE22 0.04 0.02 -0.03 -0.04 7.69 7.68 1v3bB1 ALA 366 H -0.00 0.50 -0.15 -0.55 8.40 8.21 1v3bB1 ALA 366 HA 0.09 0.04 0.52 -0.75 4.34 4.24 1v3bB1 ALA 366 HB3 0.14 -0.00 0.03 -0.04 1.41 1.54 1v3bB1 SER 367 H 0.04 0.28 -0.56 -0.55 8.46 7.68 1v3bB1 SER 367 HA 0.39 0.00 0.50 -0.75 4.49 4.63 1v3bB1 SER 367 HB2 0.15 -0.10 0.17 -0.04 3.95 4.13 1v3bB1 SER 367 HB3 0.17 0.04 0.13 -0.04 3.93 4.23 1v3bB1 HIS 368 H -0.14 0.50 -0.35 -0.55 8.41 7.87 1v3bB1 HIS 368 HA -0.02 0.12 0.51 -0.75 4.63 4.48 1v3bB1 HIS 368 HB2 0.07 -0.11 -0.27 -0.04 3.26 2.92 1v3bB1 HIS 368 HB3 -0.00 0.03 -0.21 -0.04 3.20 2.98 1v3bB1 HIS 368 HD2 0.06 -0.03 -0.14 -0.04 6.97 6.82 1v3bB1 HIS 368 HE1 0.08 -0.11 -0.02 -0.04 7.75 7.64 1v3bB1 SER 369 H 0.39 0.26 0.10 -0.55 8.46 8.66 1v3bB1 SER 369 HA 0.30 0.28 0.79 -0.75 4.49 5.11 1v3bB1 SER 369 HB2 0.43 0.25 -0.06 -0.04 3.95 4.52 1v3bB1 SER 369 HB3 0.73 -0.02 0.01 -0.04 3.93 4.62 1v3bB1 PRO 370 HA 0.17 0.08 0.43 -0.51 4.44 4.62 1v3bB1 PRO 370 HB2 0.17 0.03 -0.00 -0.04 2.28 2.44 1v3bB1 PRO 370 HB3 0.13 0.07 0.07 -0.04 2.02 2.25 1v3bB1 PRO 370 HG2 0.12 0.05 0.07 -0.04 2.03 2.23 1v3bB1 PRO 370 HG3 0.15 0.09 0.04 -0.04 2.03 2.28 1v3bB1 PRO 370 HD2 0.19 0.08 0.22 -0.04 3.68 4.14 1v3bB1 PRO 370 HD3 0.21 0.27 0.23 -0.04 3.65 4.32 1v3bB1 TRP 371 H 0.39 0.15 -0.21 -0.55 7.97 7.75 1v3bB1 TRP 371 HA -0.07 0.06 0.39 -0.75 4.62 4.24 1v3bB1 TRP 371 HB2 0.00 -0.01 0.09 -0.04 3.23 3.28 1v3bB1 TRP 371 HB3 0.05 0.04 -0.00 -0.04 3.23 3.29 1v3bB1 TRP 371 HD1 -0.14 0.06 -0.06 -0.04 7.22 7.03 1v3bB1 TRP 371 HE1 -0.12 0.02 -0.01 -0.04 10.20 10.05 1v3bB1 TRP 371 HE3 -0.06 -0.00 0.03 -0.04 7.59 7.52 1v3bB1 TRP 371 HZ2 -0.06 -0.00 0.02 -0.04 7.44 7.35 1v3bB1 TRP 371 HZ3 -0.04 -0.01 0.01 -0.04 7.13 7.06 1v3bB1 TRP 371 HH2 -0.04 -0.01 0.01 -0.04 7.19 7.11 1v3bB1 PHE 372 H 0.37 0.21 -0.56 -0.55 8.34 7.80 1v3bB1 PHE 372 HA -0.17 0.20 0.86 -0.75 4.62 4.75 1v3bB1 PHE 372 HB2 0.07 -0.01 0.07 -0.04 3.15 3.24 1v3bB1 PHE 372 HB3 -0.36 0.03 0.14 -0.04 3.06 2.84 1v3bB1 PHE 372 HD2 -0.45 -0.01 -0.09 -0.04 7.28 6.69 1v3bB1 PHE 372 HE2 0.10 -0.03 -0.11 -0.04 7.38 7.30 1v3bB1 PHE 372 HZ 0.12 -0.01 -0.08 -0.04 7.32 7.31 1v3bB1 SER 373 H 0.07 0.49 -0.38 -0.55 8.46 8.10 1v3bB1 SER 373 HA 0.08 0.01 0.30 -0.75 4.49 4.13 1v3bB1 SER 373 HB2 0.13 0.21 -0.24 -0.04 3.95 4.00 1v3bB1 SER 373 HB3 0.06 0.02 0.14 -0.04 3.93 4.10 1v3bB1 ASP 374 H 0.20 0.42 -0.22 -0.55 8.40 8.25 1v3bB1 ASP 374 HA 0.24 -0.11 0.04 -0.75 4.63 4.03 1v3bB1 ASP 374 HB2 0.04 0.12 -0.31 -0.04 2.71 2.52 1v3bB1 ASP 374 HB3 -0.08 0.00 0.07 -0.04 2.70 2.65 1v3bB1 ARG 375 H 0.14 0.38 -0.46 -0.55 8.46 7.97 1v3bB1 ARG 375 HA -0.01 0.16 0.55 -0.75 4.34 4.28 1v3bB1 ARG 375 HB2 0.20 -0.10 0.01 -0.04 1.90 1.97 1v3bB1 ARG 375 HB3 0.03 -0.07 -0.02 -0.04 1.80 1.69 1v3bB1 ARG 375 HG2 0.18 0.15 -0.01 -0.04 1.67 1.95 1v3bB1 ARG 375 HG3 0.19 -0.08 -0.03 -0.04 1.67 1.71 1v3bB1 ARG 375 HD2 -0.03 0.16 0.05 -0.04 3.22 3.35 1v3bB1 ARG 375 HD3 0.02 0.01 -0.10 -0.04 3.22 3.10 1v3bB1 ARG 376 H -0.07 0.20 0.13 -0.55 8.46 8.17 1v3bB1 ARG 376 HA -0.01 0.17 0.62 -0.75 4.34 4.36 1v3bB1 ARG 376 HB2 -0.08 -0.02 0.22 -0.04 1.90 1.98 1v3bB1 ARG 376 HB3 -0.05 -0.05 0.04 -0.04 1.80 1.69 1v3bB1 ARG 376 HG2 -0.01 -0.08 0.08 -0.04 1.67 1.62 1v3bB1 ARG 376 HG3 0.07 0.03 0.04 -0.04 1.67 1.77 1v3bB1 ARG 376 HD2 -0.09 0.07 -0.18 -0.04 3.22 2.98 1v3bB1 ARG 376 HD3 -0.09 -0.01 0.07 -0.04 3.22 3.16 1v3bB1 MET 377 H -0.28 0.42 0.32 -0.55 8.47 8.39 1v3bB1 MET 377 HA -0.26 0.25 0.76 -0.75 4.52 4.52 1v3bB1 MET 377 HB2 -1.06 0.00 0.31 -0.04 2.15 1.37 1v3bB1 MET 377 HB3 -1.18 0.05 0.12 -0.04 2.03 0.98 1v3bB1 MET 377 HG2 -0.86 0.18 0.16 -0.04 2.63 2.06 1v3bB1 MET 377 HG3 -3.03 -0.06 0.00 -0.04 2.56 -0.57 1v3bB1 MET 377 HE3 -0.73 -0.02 -0.08 -0.04 2.10 1.23 1v3bB1 VAL 378 H -0.06 0.58 0.39 -0.55 8.24 8.61 1v3bB1 VAL 378 HA 0.00 0.27 1.10 -0.75 4.13 4.75 1v3bB1 VAL 378 HB 0.07 0.14 0.11 -0.04 2.12 2.40 1v3bB1 VAL 378 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.61 1v3bB1 VAL 378 HG23 0.02 -0.02 -0.27 -0.04 0.95 0.63 1v3bB1 ASN 379 H 0.11 0.21 0.19 -0.55 8.53 8.49 1v3bB1 ASN 379 HA 0.20 0.28 0.95 -0.75 4.76 5.44 1v3bB1 ASN 379 HB2 0.14 -0.05 0.08 -0.04 2.88 3.02 1v3bB1 ASN 379 HB3 0.14 0.02 0.07 -0.04 2.79 2.98 1v3bB1 ASN 379 HD21 0.15 0.50 0.11 -0.04 7.03 7.75 1v3bB1 ASN 379 HD22 0.20 0.24 0.18 -0.04 7.74 8.32 1v3bB1 SER 380 H 0.15 0.61 0.21 -0.55 8.46 8.88 1v3bB1 SER 380 HA 0.15 0.19 0.96 -0.75 4.49 5.04 1v3bB1 SER 380 HB2 0.02 -0.07 -0.29 -0.04 3.95 3.56 1v3bB1 SER 380 HB3 0.04 0.02 -0.18 -0.04 3.93 3.77 1v3bB1 ILE 381 H 0.13 0.63 0.32 -0.55 8.25 8.78 1v3bB1 ILE 381 HA 0.08 0.28 0.92 -0.75 4.18 4.70 1v3bB1 ILE 381 HB 0.11 -0.04 0.13 -0.04 1.89 2.05 1v3bB1 ILE 381 HG12 0.09 -0.03 -0.23 -0.04 1.49 1.28 1v3bB1 ILE 381 HG13 0.06 -0.04 -0.11 -0.04 1.21 1.08 1v3bB1 ILE 381 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.68 1v3bB1 ILE 381 HD13 0.05 0.04 -0.12 -0.04 0.88 0.81 1v3bB1 ILE 382 H 0.07 0.84 0.25 -0.55 8.25 8.86 1v3bB1 ILE 382 HA -0.10 0.24 0.91 -0.75 4.18 4.48 1v3bB1 ILE 382 HB 0.08 -0.08 0.02 -0.04 1.89 1.88 1v3bB1 ILE 382 HG12 -0.17 0.01 -0.33 -0.04 1.49 0.96 1v3bB1 ILE 382 HG13 -0.02 -0.03 -0.52 -0.04 1.21 0.60 1v3bB1 ILE 382 HG23 -0.17 0.00 -0.25 -0.04 0.93 0.46 1v3bB1 ILE 382 HD13 -0.10 0.01 -0.34 -0.04 0.88 0.41 1v3bB1 VAL 383 H -0.05 0.77 0.32 -0.55 8.24 8.72 1v3bB1 VAL 383 HA 0.03 0.16 0.87 -0.75 4.13 4.43 1v3bB1 VAL 383 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 1v3bB1 VAL 383 HG13 0.07 0.01 -0.18 -0.04 0.97 0.83 1v3bB1 VAL 383 HG23 -0.18 0.00 -0.15 -0.04 0.95 0.57 1v3bB1 VAL 384 H 0.05 0.59 0.32 -0.55 8.24 8.65 1v3bB1 VAL 384 HA 0.01 0.31 0.96 -0.75 4.13 4.65 1v3bB1 VAL 384 HB 0.07 -0.07 0.16 -0.04 2.12 2.24 1v3bB1 VAL 384 HG13 0.21 -0.02 -0.21 -0.04 0.97 0.91 1v3bB1 VAL 384 HG23 0.22 0.01 -0.14 -0.04 0.95 0.99 1v3bB1 ASP 385 H 0.05 0.65 0.36 -0.55 8.40 8.91 1v3bB1 ASP 385 HA 0.07 0.17 0.87 -0.75 4.63 4.98 1v3bB1 ASP 385 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 1v3bB1 ASP 385 HB3 0.06 -0.03 -0.07 -0.04 2.70 2.62 1v3bB1 LYS 386 H 0.09 0.27 0.07 -0.55 8.42 8.29 1v3bB1 LYS 386 HA 0.09 0.11 0.56 -0.75 4.32 4.33 1v3bB1 LYS 386 HB2 0.18 -0.03 -0.24 -0.04 1.87 1.74 1v3bB1 LYS 386 HB3 0.16 -0.03 -0.05 -0.04 1.79 1.83 1v3bB1 LYS 386 HG2 0.08 0.18 -0.14 -0.04 1.46 1.54 1v3bB1 LYS 386 HG3 0.10 -0.02 -0.06 -0.04 1.46 1.44 1v3bB1 LYS 386 HD2 0.08 -0.07 -0.10 -0.04 1.69 1.56 1v3bB1 LYS 386 HD3 0.17 -0.11 -0.14 -0.04 1.68 1.56 1v3bB1 LYS 386 HE2 0.04 -0.13 -0.09 -0.04 2.99 2.76 1v3bB1 LYS 386 HE3 0.06 0.32 -0.11 -0.04 2.99 3.22 1v3bB1 GLY 387 H 0.06 0.16 -0.04 -0.55 8.43 8.06 1v3bB1 GLY 387 HA2 0.05 0.14 0.54 -0.51 4.01 4.22 1v3bB1 GLY 387 HA3 0.04 -0.04 0.30 -0.51 4.01 3.80 1v3bB1 LEU 388 H 0.03 0.10 0.14 -0.55 8.37 8.09 1v3bB1 LEU 388 HA 0.04 0.13 0.32 -0.75 4.35 4.08 1v3bB1 LEU 388 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 1v3bB1 LEU 388 HB3 0.02 -0.08 0.12 -0.04 1.64 1.65 1v3bB1 LEU 388 HG 0.02 0.06 -0.28 -0.04 1.64 1.39 1v3bB1 LEU 388 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1v3bB1 LEU 388 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.82 1v3bB1 ASN 389 H 0.02 -0.06 -0.10 -0.55 8.53 7.84 1v3bB1 ASN 389 HA 0.01 0.31 0.93 -0.75 4.76 5.25 1v3bB1 ASN 389 HB2 0.01 -0.05 -0.02 -0.04 2.88 2.78 1v3bB1 ASN 389 HB3 0.00 0.02 0.09 -0.04 2.79 2.87 1v3bB1 ASN 389 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.85 1v3bB1 ASN 389 HD22 0.01 0.11 -0.04 -0.04 7.74 7.78 1v3bB1 SER 390 H 0.03 -0.11 -0.23 -0.55 8.46 7.60 1v3bB1 SER 390 HA 0.01 0.17 0.63 -0.75 4.49 4.54 1v3bB1 SER 390 HB2 0.02 0.09 0.10 -0.04 3.95 4.11 1v3bB1 SER 390 HB3 0.02 -0.04 0.04 -0.04 3.93 3.90 1v3bB1 ILE 391 H 0.01 0.05 0.14 -0.55 8.25 7.89 1v3bB1 ILE 391 HA 0.00 0.12 0.48 -0.75 4.18 4.02 1v3bB1 ILE 391 HB -0.01 -0.06 0.13 -0.04 1.89 1.91 1v3bB1 ILE 391 HG12 -0.04 0.05 0.06 -0.04 1.49 1.52 1v3bB1 ILE 391 HG13 -0.02 -0.09 0.11 -0.04 1.21 1.18 1v3bB1 ILE 391 HG23 -0.09 0.07 -0.01 -0.04 0.93 0.86 1v3bB1 ILE 391 HD13 -0.04 -0.01 0.06 -0.04 0.88 0.84 1v3bB1 PRO 392 HA 0.13 0.19 0.70 -0.51 4.44 4.95 1v3bB1 PRO 392 HB2 0.26 0.03 -0.04 -0.04 2.28 2.49 1v3bB1 PRO 392 HB3 0.17 -0.01 0.05 -0.04 2.02 2.20 1v3bB1 PRO 392 HG2 0.30 -0.01 -0.03 -0.04 2.03 2.25 1v3bB1 PRO 392 HG3 0.16 0.03 -0.03 -0.04 2.03 2.14 1v3bB1 PRO 392 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 1v3bB1 PRO 392 HD3 0.06 0.21 0.14 -0.04 3.65 4.02 1v3bB1 LYS 393 H 0.12 0.59 0.43 -0.55 8.42 9.01 1v3bB1 LYS 393 HA 0.28 0.18 0.86 -0.75 4.32 4.89 1v3bB1 LYS 393 HB2 0.05 -0.08 0.07 -0.04 1.87 1.87 1v3bB1 LYS 393 HB3 0.04 0.03 0.06 -0.04 1.79 1.88 1v3bB1 LYS 393 HG2 0.10 0.13 -0.19 -0.04 1.46 1.46 1v3bB1 LYS 393 HG3 0.08 0.01 -0.17 -0.04 1.46 1.33 1v3bB1 LYS 393 HD2 0.04 0.03 -0.01 -0.04 1.69 1.70 1v3bB1 LYS 393 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.61 1v3bB1 LYS 393 HE2 0.04 -0.04 -0.06 -0.04 2.99 2.89 1v3bB1 LYS 393 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1v3bB1 LEU 394 H -0.12 0.27 0.20 -0.55 8.37 8.18 1v3bB1 LEU 394 HA -0.23 0.34 1.00 -0.75 4.35 4.71 1v3bB1 LEU 394 HB2 -0.64 -0.03 -0.01 -0.04 1.64 0.92 1v3bB1 LEU 394 HB3 -0.49 0.00 -0.16 -0.04 1.64 0.96 1v3bB1 LEU 394 HG -2.03 -0.02 -0.32 -0.04 1.64 -0.77 1v3bB1 LEU 394 HD13 -0.86 -0.00 -0.21 -0.04 0.93 -0.19 1v3bB1 LEU 394 HD23 -0.31 0.04 -0.21 -0.04 0.89 0.36 1v3bB1 LYS 395 H -0.20 0.49 0.30 -0.55 8.42 8.46 1v3bB1 LYS 395 HA -0.40 0.29 1.05 -0.75 4.32 4.51 1v3bB1 LYS 395 HB2 -0.13 -0.01 -0.13 -0.04 1.87 1.56 1v3bB1 LYS 395 HB3 -0.06 -0.03 0.04 -0.04 1.79 1.70 1v3bB1 LYS 395 HG2 -0.79 -0.04 -0.28 -0.04 1.46 0.30 1v3bB1 LYS 395 HG3 -0.56 0.14 0.03 -0.04 1.46 1.02 1v3bB1 LYS 395 HD2 0.26 -0.04 -0.10 -0.04 1.69 1.78 1v3bB1 LYS 395 HD3 -0.12 -0.02 -0.11 -0.04 1.68 1.38 1v3bB1 LYS 395 HE2 -0.15 0.02 -0.05 -0.04 2.99 2.77 1v3bB1 LYS 395 HE3 -0.04 -0.00 -0.08 -0.04 2.99 2.83 1v3bB1 VAL 396 H -0.64 0.75 0.36 -0.55 8.24 8.16 1v3bB1 VAL 396 HA -0.30 0.32 1.15 -0.75 4.13 4.55 1v3bB1 VAL 396 HB -0.60 -0.06 0.06 -0.04 2.12 1.48 1v3bB1 VAL 396 HG13 -0.30 -0.02 -0.33 -0.04 0.97 0.28 1v3bB1 VAL 396 HG23 -0.62 0.00 -0.29 -0.04 0.95 0.01 1v3bB1 TRP 397 H 0.04 0.71 0.37 -0.55 7.97 8.54 1v3bB1 TRP 397 HA 0.02 0.08 0.99 -0.75 4.62 4.95 1v3bB1 TRP 397 HB2 -0.11 -0.05 0.14 -0.04 3.23 3.17 1v3bB1 TRP 397 HB3 0.01 0.23 0.03 -0.04 3.23 3.46 1v3bB1 TRP 397 HD1 -0.46 0.08 -0.13 -0.04 7.22 6.67 1v3bB1 TRP 397 HE1 -0.29 0.01 -0.16 -0.04 10.20 9.72 1v3bB1 TRP 397 HE3 0.06 0.08 -0.08 -0.04 7.59 7.61 1v3bB1 TRP 397 HZ2 0.05 0.00 -0.10 -0.04 7.44 7.36 1v3bB1 TRP 397 HZ3 0.06 0.01 -0.06 -0.04 7.13 7.09 1v3bB1 TRP 397 HH2 0.06 -0.00 -0.07 -0.04 7.19 7.14 1v3bB1 THR 398 H 0.27 0.12 0.15 -0.55 8.28 8.28 1v3bB1 THR 398 HA 0.22 0.18 0.77 -0.75 4.39 4.81 1v3bB1 THR 398 HB 0.15 -0.03 0.02 -0.04 4.32 4.41 1v3bB1 THR 398 HG23 0.07 0.04 -0.21 -0.04 1.22 1.08 1v3bB1 ILE 399 H 0.14 0.71 0.35 -0.55 8.25 8.90 1v3bB1 ILE 399 HA 0.09 0.05 0.60 -0.75 4.18 4.17 1v3bB1 ILE 399 HB 0.10 0.03 0.07 -0.04 1.89 2.04 1v3bB1 ILE 399 HG12 0.07 -0.03 -0.17 -0.04 1.49 1.31 1v3bB1 ILE 399 HG13 0.11 0.01 -0.24 -0.04 1.21 1.05 1v3bB1 ILE 399 HG23 0.06 0.02 -0.23 -0.04 0.93 0.74 1v3bB1 ILE 399 HD13 0.07 -0.01 -0.22 -0.04 0.88 0.68 1v3bB1 SER 400 H 0.06 0.17 0.15 -0.55 8.46 8.29 1v3bB1 SER 400 HA 0.05 0.12 0.44 -0.75 4.49 4.34 1v3bB1 SER 400 HB2 0.05 0.11 0.10 -0.04 3.95 4.17 1v3bB1 SER 400 HB3 0.03 0.08 0.17 -0.04 3.93 4.17 1v3bB1 MET 401 H 0.03 0.18 0.16 -0.55 8.47 8.29 1v3bB1 MET 401 HA 0.04 0.34 0.49 -0.75 4.52 4.63 1v3bB1 MET 401 HB2 0.04 -0.11 0.01 -0.04 2.15 2.05 1v3bB1 MET 401 HB3 0.05 0.05 0.12 -0.04 2.03 2.21 1v3bB1 MET 401 HG2 0.02 0.22 0.03 -0.04 2.63 2.86 1v3bB1 MET 401 HG3 0.02 -0.09 0.05 -0.04 2.56 2.50 1v3bB1 MET 401 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1v3bB1 ARG 402 H 0.03 -0.03 -0.46 -0.55 8.46 7.45 1v3bB1 ARG 402 HA 0.02 0.14 0.56 -0.75 4.34 4.31 1v3bB1 ARG 402 HB2 0.02 -0.03 -0.01 -0.04 1.90 1.84 1v3bB1 ARG 402 HB3 0.02 0.04 0.03 -0.04 1.80 1.85 1v3bB1 ARG 402 HG2 0.03 0.25 -0.01 -0.04 1.67 1.90 1v3bB1 ARG 402 HG3 0.03 -0.13 -0.03 -0.04 1.67 1.50 1v3bB1 ARG 402 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 1v3bB1 ARG 402 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1v3bB1 GLN 403 H 0.03 0.42 -0.21 -0.55 8.47 8.17 1v3bB1 GLN 403 HA 0.03 0.13 0.71 -0.75 4.36 4.48 1v3bB1 GLN 403 HB2 0.03 0.11 0.08 -0.04 2.15 2.33 1v3bB1 GLN 403 HB3 -0.02 -0.09 0.02 -0.04 2.02 1.89 1v3bB1 GLN 403 HG2 0.01 -0.13 -0.01 -0.04 2.40 2.24 1v3bB1 GLN 403 HG3 -0.01 0.31 0.17 -0.04 2.39 2.81 1v3bB1 GLN 403 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 1v3bB1 GLN 403 HE22 0.00 -0.05 -0.09 -0.04 7.69 7.51 1v3bB1 ASN 404 H 0.05 0.27 0.02 -0.55 8.53 8.33 1v3bB1 ASN 404 HA 0.29 0.10 0.86 -0.75 4.76 5.26 1v3bB1 ASN 404 HB2 0.18 -0.10 -0.24 -0.04 2.88 2.68 1v3bB1 ASN 404 HB3 0.11 0.01 -0.11 -0.04 2.79 2.77 1v3bB1 ASN 404 HD21 0.17 -0.01 -0.10 -0.04 7.03 7.04 1v3bB1 ASN 404 HD22 0.13 -0.20 -0.05 -0.04 7.74 7.59 1v3bB1 TYR 405 H 0.04 0.08 0.03 -0.55 8.29 7.88 1v3bB1 TYR 405 HA -0.01 0.11 0.45 -0.75 4.56 4.35 1v3bB1 TYR 405 HB2 -0.25 0.09 -0.05 -0.04 3.06 2.81 1v3bB1 TYR 405 HB3 -0.24 -0.13 0.11 -0.04 2.98 2.68 1v3bB1 TYR 405 HD2 -0.74 -0.02 -0.03 -0.04 7.15 6.32 1v3bB1 TYR 405 HE2 -1.17 -0.03 -0.11 -0.04 6.85 5.50 1v3bB1 TRP 406 H 0.32 0.03 0.09 -0.55 7.97 7.86 1v3bB1 TRP 406 HA 0.05 0.10 0.40 -0.75 4.62 4.42 1v3bB1 TRP 406 HB2 0.01 0.03 0.11 -0.04 3.23 3.35 1v3bB1 TRP 406 HB3 -0.07 -0.12 0.06 -0.04 3.23 3.05 1v3bB1 TRP 406 HD1 -0.06 -0.03 -0.44 -0.04 7.22 6.65 1v3bB1 TRP 406 HE1 -0.14 -0.05 -0.09 -0.04 10.20 9.89 1v3bB1 TRP 406 HE3 0.09 0.08 0.02 -0.04 7.59 7.73 1v3bB1 TRP 406 HZ2 -0.28 -0.08 -0.07 -0.04 7.44 6.97 1v3bB1 TRP 406 HZ3 0.10 0.05 -0.37 -0.04 7.13 6.87 1v3bB1 TRP 406 HH2 0.21 -0.18 -0.11 -0.04 7.19 7.07 1v3bB1 GLY 407 H -0.25 0.31 -0.06 -0.55 8.43 7.88 1v3bB1 GLY 407 HA2 0.09 -0.01 0.12 -0.51 4.01 3.70 1v3bB1 GLY 407 HA3 0.01 -0.03 -0.20 -0.51 4.01 3.28 1v3bB1 SER 408 H 0.07 0.19 0.14 -0.55 8.46 8.32 1v3bB1 SER 408 HA -0.41 0.05 0.63 -0.75 4.49 4.01 1v3bB1 SER 408 HB2 -0.08 -0.16 0.08 -0.04 3.95 3.75 1v3bB1 SER 408 HB3 0.22 0.13 -0.59 -0.04 3.93 3.66 1v3bB1 GLU 409 H -0.56 0.07 0.13 -0.55 8.60 7.69 1v3bB1 GLU 409 HA -0.18 0.09 0.59 -0.75 4.29 4.04 1v3bB1 GLU 409 HB2 -0.01 -0.12 0.12 -0.04 2.09 2.04 1v3bB1 GLU 409 HB3 0.10 0.12 0.17 -0.04 1.99 2.34 1v3bB1 GLU 409 HG2 0.00 0.10 0.01 -0.04 2.34 2.40 1v3bB1 GLU 409 HG3 -0.41 -0.05 0.07 -0.04 2.34 1.91 1v3bB1 GLY 410 H 0.24 0.56 0.44 -0.55 8.43 9.12 1v3bB1 GLY 410 HA2 0.34 -0.09 0.31 -0.51 4.01 4.06 1v3bB1 GLY 410 HA3 0.10 0.27 0.69 -0.51 4.01 4.56 1v3bB1 ARG 411 H 0.28 0.51 0.43 -0.55 8.46 9.13 1v3bB1 ARG 411 HA 0.22 0.20 0.67 -0.75 4.34 4.66 1v3bB1 ARG 411 HB2 0.20 0.16 0.19 -0.04 1.90 2.41 1v3bB1 ARG 411 HB3 0.34 -0.07 -0.15 -0.04 1.80 1.88 1v3bB1 ARG 411 HG2 0.23 -0.11 -0.01 -0.04 1.67 1.74 1v3bB1 ARG 411 HG3 0.17 0.01 -0.32 -0.04 1.67 1.48 1v3bB1 ARG 411 HD2 0.14 0.11 0.01 -0.04 3.22 3.44 1v3bB1 ARG 411 HD3 0.19 -0.05 0.07 -0.04 3.22 3.40 1v3bB1 LEU 412 H 0.13 0.68 0.35 -0.55 8.37 8.98 1v3bB1 LEU 412 HA 0.07 0.36 1.02 -0.75 4.35 5.04 1v3bB1 LEU 412 HB2 0.05 0.03 0.16 -0.04 1.64 1.83 1v3bB1 LEU 412 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.52 1v3bB1 LEU 412 HG 0.09 -0.03 -0.11 -0.04 1.64 1.55 1v3bB1 LEU 412 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.74 1v3bB1 LEU 412 HD23 0.02 0.03 -0.07 -0.04 0.89 0.82 1v3bB1 LEU 413 H 0.07 0.50 0.34 -0.55 8.37 8.72 1v3bB1 LEU 413 HA 0.06 0.16 0.82 -0.75 4.35 4.64 1v3bB1 LEU 413 HB2 0.02 -0.06 0.20 -0.04 1.64 1.76 1v3bB1 LEU 413 HB3 -0.05 0.02 0.07 -0.04 1.64 1.64 1v3bB1 LEU 413 HG 0.02 -0.01 -0.34 -0.04 1.64 1.27 1v3bB1 LEU 413 HD13 -0.44 0.01 0.07 -0.04 0.93 0.52 1v3bB1 LEU 413 HD23 0.10 0.04 0.14 -0.04 0.89 1.13 1v3bB1 LEU 414 H 0.06 0.22 0.14 -0.55 8.37 8.25 1v3bB1 LEU 414 HA 0.02 0.27 0.98 -0.75 4.35 4.87 1v3bB1 LEU 414 HB2 -0.00 -0.05 0.04 -0.04 1.64 1.59 1v3bB1 LEU 414 HB3 0.06 -0.04 0.27 -0.04 1.64 1.90 1v3bB1 LEU 414 HG 0.08 0.03 -0.15 -0.04 1.64 1.56 1v3bB1 LEU 414 HD13 0.04 0.04 -0.19 -0.04 0.93 0.78 1v3bB1 LEU 414 HD23 0.13 -0.04 0.06 -0.04 0.89 1.00 1v3bB1 LEU 415 H 0.14 0.67 0.16 -0.55 8.37 8.80 1v3bB1 LEU 415 HA 0.11 0.13 0.88 -0.75 4.35 4.72 1v3bB1 LEU 415 HB2 0.28 -0.02 0.16 -0.04 1.64 2.03 1v3bB1 LEU 415 HB3 0.12 -0.04 0.11 -0.04 1.64 1.80 1v3bB1 LEU 415 HG 0.05 -0.14 -0.35 -0.04 1.64 1.15 1v3bB1 LEU 415 HD13 -0.40 0.05 0.07 -0.04 0.93 0.60 1v3bB1 LEU 415 HD23 0.14 0.09 -0.03 -0.04 0.89 1.05 1v3bB1 GLY 416 H 0.10 0.20 0.13 -0.55 8.43 8.31 1v3bB1 GLY 416 HA2 0.07 0.05 0.35 -0.51 4.01 3.97 1v3bB1 GLY 416 HA3 0.09 0.03 0.62 -0.51 4.01 4.23 1v3bB1 ASN 417 H 0.04 0.15 0.15 -0.55 8.53 8.33 1v3bB1 ASN 417 HA 0.06 0.25 0.97 -0.75 4.76 5.29 1v3bB1 ASN 417 HB2 0.03 -0.04 0.02 -0.04 2.88 2.84 1v3bB1 ASN 417 HB3 0.01 0.01 0.12 -0.04 2.79 2.90 1v3bB1 ASN 417 HD21 0.00 -0.02 0.05 -0.04 7.03 7.03 1v3bB1 ASN 417 HD22 0.01 -0.00 0.08 -0.04 7.74 7.79 1v3bB1 LYS 418 H 0.02 0.41 -0.26 -0.55 8.42 8.04 1v3bB1 LYS 418 HA -0.14 0.17 0.98 -0.75 4.32 4.57 1v3bB1 LYS 418 HB2 -0.06 0.07 0.17 -0.04 1.87 2.01 1v3bB1 LYS 418 HB3 -0.64 0.06 -0.10 -0.04 1.79 1.07 1v3bB1 LYS 418 HG2 -0.24 0.10 0.02 -0.04 1.46 1.29 1v3bB1 LYS 418 HG3 -0.21 0.01 0.06 -0.04 1.46 1.27 1v3bB1 LYS 418 HD2 -0.05 -0.00 -0.27 -0.04 1.69 1.33 1v3bB1 LYS 418 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.56 1v3bB1 LYS 418 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.89 1v3bB1 LYS 418 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1v3bB1 ILE 419 H -0.25 0.23 0.22 -0.55 8.25 7.89 1v3bB1 ILE 419 HA -0.10 0.32 1.17 -0.75 4.18 4.81 1v3bB1 ILE 419 HB -0.24 0.10 0.25 -0.04 1.89 1.96 1v3bB1 ILE 419 HG12 -0.31 0.00 -0.09 -0.04 1.49 1.05 1v3bB1 ILE 419 HG13 -0.30 -0.07 -0.17 -0.04 1.21 0.62 1v3bB1 ILE 419 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.64 1v3bB1 ILE 419 HD13 -0.83 -0.01 -0.05 -0.04 0.88 -0.05 1v3bB1 TYR 420 H 0.13 0.65 0.44 -0.55 8.29 8.96 1v3bB1 TYR 420 HA -0.08 0.25 1.10 -0.75 4.56 5.08 1v3bB1 TYR 420 HB2 -0.09 -0.07 0.20 -0.04 3.06 3.06 1v3bB1 TYR 420 HB3 -0.05 0.07 0.11 -0.04 2.98 3.06 1v3bB1 TYR 420 HD2 -0.06 0.07 -0.02 -0.04 7.15 7.09 1v3bB1 TYR 420 HE2 -0.03 0.01 -0.12 -0.04 6.85 6.66 1v3bB1 ILE 421 H 0.02 0.74 0.40 -0.55 8.25 8.86 1v3bB1 ILE 421 HA 0.09 0.38 1.24 -0.75 4.18 5.13 1v3bB1 ILE 421 HB -0.05 -0.05 -0.11 -0.04 1.89 1.64 1v3bB1 ILE 421 HG12 0.19 -0.03 -0.42 -0.04 1.49 1.18 1v3bB1 ILE 421 HG13 0.11 0.14 0.03 -0.04 1.21 1.46 1v3bB1 ILE 421 HG23 -0.33 -0.02 -0.22 -0.04 0.93 0.32 1v3bB1 ILE 421 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.72 1v3bB1 TYR 422 H 0.21 0.63 0.42 -0.55 8.29 9.00 1v3bB1 TYR 422 HA 0.17 0.38 1.08 -0.75 4.56 5.45 1v3bB1 TYR 422 HB2 -0.01 0.04 0.14 -0.04 3.06 3.19 1v3bB1 TYR 422 HB3 0.01 -0.07 0.22 -0.04 2.98 3.10 1v3bB1 TYR 422 HD2 -0.16 -0.04 -0.02 -0.04 7.15 6.89 1v3bB1 TYR 422 HE2 -0.77 -0.04 -0.13 -0.04 6.85 5.88 1v3bB1 THR 423 H -0.57 0.51 0.28 -0.55 8.28 7.95 1v3bB1 THR 423 HA -0.37 0.18 0.90 -0.75 4.39 4.34 1v3bB1 THR 423 HB -0.11 0.09 0.03 -0.04 4.32 4.29 1v3bB1 THR 423 HG23 0.13 -0.03 -0.20 -0.04 1.22 1.08 1v3bB1 ARG 424 H -0.32 0.72 0.19 -0.55 8.46 8.49 1v3bB1 ARG 424 HA -0.33 0.02 0.47 -0.75 4.34 3.75 1v3bB1 ARG 424 HB2 -0.09 -0.11 -0.03 -0.04 1.90 1.63 1v3bB1 ARG 424 HB3 -0.13 0.03 0.09 -0.04 1.80 1.75 1v3bB1 ARG 424 HG2 -0.13 -0.01 -0.58 -0.04 1.67 0.90 1v3bB1 ARG 424 HG3 -0.12 0.13 -0.42 -0.04 1.67 1.23 1v3bB1 ARG 424 HD2 -0.08 -0.14 -0.26 -0.04 3.22 2.70 1v3bB1 ARG 424 HD3 -0.08 -0.08 -0.09 -0.04 3.22 2.93 1v3bB1 SER 425 H -0.26 0.16 0.03 -0.55 8.46 7.85 1v3bB1 SER 425 HA -0.33 0.08 0.55 -0.75 4.49 4.03 1v3bB1 SER 425 HB2 -0.32 -0.07 0.08 -0.04 3.95 3.60 1v3bB1 SER 425 HB3 -0.39 0.11 0.06 -0.04 3.93 3.67 1v3bB1 THR 426 H -0.17 0.40 -0.21 -0.55 8.28 7.75 1v3bB1 THR 426 HA -0.19 0.24 0.33 -0.75 4.39 4.02 1v3bB1 THR 426 HB -0.17 0.04 -0.07 -0.04 4.32 4.08 1v3bB1 THR 426 HG23 -0.30 0.02 -0.05 -0.04 1.22 0.86 1v3bB1 SER 427 H -0.35 0.03 -0.44 -0.55 8.46 7.16 1v3bB1 SER 427 HA -0.36 0.34 0.85 -0.75 4.49 4.56 1v3bB1 SER 427 HB2 -0.68 0.04 -0.10 -0.04 3.95 3.17 1v3bB1 SER 427 HB3 -0.34 -0.10 0.04 -0.04 3.93 3.48 1v3bB1 TRP 428 H -0.06 0.18 0.05 -0.55 7.97 7.59 1v3bB1 TRP 428 HA -0.05 0.07 0.18 -0.75 4.62 4.06 1v3bB1 TRP 428 HB2 0.16 0.30 -0.16 -0.04 3.23 3.49 1v3bB1 TRP 428 HB3 -0.00 0.00 0.10 -0.04 3.23 3.29 1v3bB1 TRP 428 HD1 0.02 0.28 0.18 -0.04 7.22 7.66 1v3bB1 TRP 428 HE1 0.13 0.09 -0.00 -0.04 10.20 10.38 1v3bB1 TRP 428 HE3 0.08 -0.02 -0.95 -0.04 7.59 6.66 1v3bB1 TRP 428 HZ2 0.15 0.15 0.01 -0.04 7.44 7.71 1v3bB1 TRP 428 HZ3 0.12 0.16 -0.15 -0.04 7.13 7.23 1v3bB1 TRP 428 HH2 0.15 -0.13 -0.02 -0.04 7.19 7.15 1v3bB1 HIS 429 H -1.38 0.01 -0.26 -0.55 8.41 6.24 1v3bB1 HIS 429 HA -0.47 0.09 0.52 -0.75 4.63 4.03 1v3bB1 HIS 429 HB2 -1.97 -0.04 0.00 -0.04 3.26 1.21 1v3bB1 HIS 429 HB3 -1.37 -0.05 0.08 -0.04 3.20 1.82 1v3bB1 HIS 429 HD2 -0.21 0.00 -0.02 -0.04 6.97 6.70 1v3bB1 HIS 429 HE1 -0.71 0.09 -0.18 -0.04 7.75 6.91 1v3bB1 SER 430 H -0.30 0.64 0.16 -0.55 8.46 8.42 1v3bB1 SER 430 HA -0.40 0.16 0.29 -0.75 4.49 3.79 1v3bB1 SER 430 HB2 -0.26 -0.06 0.08 -0.04 3.95 3.66 1v3bB1 SER 430 HB3 -0.13 0.09 0.02 -0.04 3.93 3.87 1v3bB1 LYS 431 H -0.84 0.03 -0.25 -0.55 8.42 6.81 1v3bB1 LYS 431 HA -0.55 0.10 0.71 -0.75 4.32 3.83 1v3bB1 LYS 431 HB2 -0.57 -0.07 0.04 -0.04 1.87 1.23 1v3bB1 LYS 431 HB3 -0.40 0.11 0.06 -0.04 1.79 1.52 1v3bB1 LYS 431 HG2 -0.40 0.03 -0.20 -0.04 1.46 0.85 1v3bB1 LYS 431 HG3 -0.39 -0.12 -0.17 -0.04 1.46 0.74 1v3bB1 LYS 431 HD2 -0.22 -0.07 -0.01 -0.04 1.69 1.35 1v3bB1 LYS 431 HD3 -0.29 0.08 0.11 -0.04 1.68 1.54 1v3bB1 LYS 431 HE2 -0.16 -0.00 -0.06 -0.04 2.99 2.73 1v3bB1 LYS 431 HE3 -0.13 0.16 -0.06 -0.04 2.99 2.92 1v3bB1 LEU 432 H -0.40 0.48 0.16 -0.55 8.37 8.08 1v3bB1 LEU 432 HA -0.27 0.00 0.29 -0.75 4.35 3.62 1v3bB1 LEU 432 HB2 -0.33 -0.01 -0.04 -0.04 1.64 1.22 1v3bB1 LEU 432 HB3 -0.35 -0.07 0.07 -0.04 1.64 1.24 1v3bB1 LEU 432 HG -0.24 -0.02 -0.42 -0.04 1.64 0.92 1v3bB1 LEU 432 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1v3bB1 LEU 432 HD23 -0.81 -0.02 -0.15 -0.04 0.89 -0.13 1v3bB1 GLN 433 H -0.25 0.20 0.13 -0.55 8.47 8.01 1v3bB1 GLN 433 HA -0.30 0.14 0.84 -0.75 4.36 4.28 1v3bB1 GLN 433 HB2 -0.50 0.17 0.23 -0.04 2.15 2.01 1v3bB1 GLN 433 HB3 -1.09 -0.10 0.03 -0.04 2.02 0.82 1v3bB1 GLN 433 HG2 -0.96 -0.08 -0.07 -0.04 2.40 1.25 1v3bB1 GLN 433 HG3 -0.50 0.31 -0.17 -0.04 2.39 1.98 1v3bB1 GLN 433 HE21 -0.59 -0.14 -0.04 -0.04 6.97 6.16 1v3bB1 GLN 433 HE22 -0.36 0.06 -0.05 -0.04 7.69 7.30 1v3bB1 LEU 434 H 0.35 0.38 0.11 -0.55 8.37 8.67 1v3bB1 LEU 434 HA 0.37 0.28 1.00 -0.75 4.35 5.25 1v3bB1 LEU 434 HB2 0.09 -0.05 -0.12 -0.04 1.64 1.52 1v3bB1 LEU 434 HB3 0.19 0.03 0.05 -0.04 1.64 1.87 1v3bB1 LEU 434 HG 0.20 0.00 -0.10 -0.04 1.64 1.71 1v3bB1 LEU 434 HD13 0.14 0.04 0.02 -0.04 0.93 1.09 1v3bB1 LEU 434 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.76 1v3bB1 GLY 435 H 0.18 0.69 0.41 -0.55 8.43 9.17 1v3bB1 GLY 435 HA2 0.10 0.14 0.82 -0.51 4.01 4.57 1v3bB1 GLY 435 HA3 -0.26 -0.01 0.34 -0.51 4.01 3.58 1v3bB1 ILE 436 H -0.22 0.61 0.35 -0.55 8.25 8.45 1v3bB1 ILE 436 HA -0.30 0.29 1.08 -0.75 4.18 4.49 1v3bB1 ILE 436 HB -0.18 -0.07 0.22 -0.04 1.89 1.83 1v3bB1 ILE 436 HG12 -0.09 0.03 0.03 -0.04 1.49 1.42 1v3bB1 ILE 436 HG13 -0.15 -0.04 0.04 -0.04 1.21 1.02 1v3bB1 ILE 436 HG23 -0.25 -0.01 -0.07 -0.04 0.93 0.56 1v3bB1 ILE 436 HD13 -0.47 0.04 -0.10 -0.04 0.88 0.31 1v3bB1 ILE 437 H -0.24 0.65 0.32 -0.55 8.25 8.43 1v3bB1 ILE 437 HA -0.24 0.27 1.11 -0.75 4.18 4.57 1v3bB1 ILE 437 HB -0.23 -0.01 -0.17 -0.04 1.89 1.44 1v3bB1 ILE 437 HG12 -0.12 -0.10 -0.39 -0.04 1.49 0.84 1v3bB1 ILE 437 HG13 -0.15 0.14 -0.10 -0.04 1.21 1.06 1v3bB1 ILE 437 HG23 -0.15 0.01 -0.15 -0.04 0.93 0.61 1v3bB1 ILE 437 HD13 -0.06 -0.01 -0.21 -0.04 0.88 0.57 1v3bB1 ASP 438 H -0.15 0.79 0.34 -0.55 8.40 8.83 1v3bB1 ASP 438 HA -0.13 0.11 0.87 -0.75 4.63 4.73 1v3bB1 ASP 438 HB2 -0.11 0.06 0.04 -0.04 2.71 2.66 1v3bB1 ASP 438 HB3 -0.10 -0.02 0.29 -0.04 2.70 2.83 1v3bB1 ILE 439 H -0.12 0.25 0.02 -0.55 8.25 7.85 1v3bB1 ILE 439 HA -0.07 0.23 0.76 -0.75 4.18 4.35 1v3bB1 ILE 439 HB 0.15 0.01 0.03 -0.04 1.89 2.04 1v3bB1 ILE 439 HG12 -0.23 0.03 -0.06 -0.04 1.49 1.18 1v3bB1 ILE 439 HG13 -0.02 0.01 -0.20 -0.04 1.21 0.96 1v3bB1 ILE 439 HG23 -0.03 0.02 -0.26 -0.04 0.93 0.61 1v3bB1 ILE 439 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 1v3bB1 THR 440 H -0.11 0.10 -0.29 -0.55 8.28 7.43 1v3bB1 THR 440 HA -0.15 0.09 0.41 -0.75 4.39 3.98 1v3bB1 THR 440 HB -0.10 -0.00 0.03 -0.04 4.32 4.20 1v3bB1 THR 440 HG23 -0.11 0.01 -0.16 -0.04 1.22 0.92 1v3bB1 ASP 441 H -0.17 0.18 -0.33 -0.55 8.40 7.53 1v3bB1 ASP 441 HA -0.30 0.19 0.78 -0.75 4.63 4.55 1v3bB1 ASP 441 HB2 -0.13 0.05 -0.08 -0.04 2.71 2.51 1v3bB1 ASP 441 HB3 -0.11 0.12 0.06 -0.04 2.70 2.73 1v3bB1 TYR 442 H -0.63 0.26 -0.06 -0.55 8.29 7.31 1v3bB1 TYR 442 HA -0.39 0.08 0.24 -0.75 4.56 3.74 1v3bB1 TYR 442 HB2 -1.56 -0.02 0.02 -0.04 3.06 1.46 1v3bB1 TYR 442 HB3 -2.36 0.01 -0.04 -0.04 2.98 0.55 1v3bB1 TYR 442 HD2 -0.51 -0.04 -0.05 -0.04 7.15 6.51 1v3bB1 TYR 442 HE2 -0.09 -0.02 -0.06 -0.04 6.85 6.64 1v3bB1 SER 443 H -0.23 0.04 -0.41 -0.55 8.46 7.31 1v3bB1 SER 443 HA 0.19 0.18 0.67 -0.75 4.49 4.77 1v3bB1 SER 443 HB2 0.16 0.04 0.13 -0.04 3.95 4.24 1v3bB1 SER 443 HB3 0.07 -0.03 0.02 -0.04 3.93 3.95 1v3bB1 ASP 444 H -0.06 0.52 -0.49 -0.55 8.40 7.82 1v3bB1 ASP 444 HA 0.01 0.14 0.57 -0.75 4.63 4.61 1v3bB1 ASP 444 HB2 -0.01 0.04 -0.11 -0.04 2.71 2.59 1v3bB1 ASP 444 HB3 -0.04 -0.08 0.05 -0.04 2.70 2.59 1v3bB1 ILE 445 H 0.02 0.15 -0.07 -0.55 8.25 7.81 1v3bB1 ILE 445 HA -0.04 0.19 0.59 -0.75 4.18 4.17 1v3bB1 ILE 445 HB 0.04 -0.05 0.05 -0.04 1.89 1.89 1v3bB1 ILE 445 HG12 0.04 -0.06 -0.05 -0.04 1.49 1.37 1v3bB1 ILE 445 HG13 0.03 0.01 -0.02 -0.04 1.21 1.19 1v3bB1 ILE 445 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1v3bB1 ILE 445 HD13 0.12 -0.00 -0.13 -0.04 0.88 0.83 1v3bB1 ARG 446 H -0.08 0.43 0.38 -0.55 8.46 8.64 1v3bB1 ARG 446 HA -0.07 0.19 0.98 -0.75 4.34 4.69 1v3bB1 ARG 446 HB2 -0.09 -0.09 0.11 -0.04 1.90 1.80 1v3bB1 ARG 446 HB3 -0.08 0.02 0.03 -0.04 1.80 1.73 1v3bB1 ARG 446 HG2 -0.04 0.12 -0.54 -0.04 1.67 1.17 1v3bB1 ARG 446 HG3 -0.06 -0.01 -0.01 -0.04 1.67 1.56 1v3bB1 ARG 446 HD2 -0.04 -0.05 -0.02 -0.04 3.22 3.07 1v3bB1 ARG 446 HD3 -0.04 0.00 -0.00 -0.04 3.22 3.14 1v3bB1 ILE 447 H -0.15 0.32 0.20 -0.55 8.25 8.06 1v3bB1 ILE 447 HA -0.33 0.27 1.13 -0.75 4.18 4.50 1v3bB1 ILE 447 HB -0.47 0.11 -0.01 -0.04 1.89 1.49 1v3bB1 ILE 447 HG12 -0.33 0.00 -0.25 -0.04 1.49 0.87 1v3bB1 ILE 447 HG13 -0.18 -0.12 -0.57 -0.04 1.21 0.29 1v3bB1 ILE 447 HG23 -1.62 -0.02 -0.38 -0.04 0.93 -1.13 1v3bB1 ILE 447 HD13 -0.12 0.01 -0.27 -0.04 0.88 0.47 1v3bB1 LYS 448 H -0.31 0.72 0.29 -0.55 8.42 8.57 1v3bB1 LYS 448 HA -0.11 0.16 0.96 -0.75 4.32 4.57 1v3bB1 LYS 448 HB2 -0.09 -0.03 0.08 -0.04 1.87 1.78 1v3bB1 LYS 448 HB3 -0.11 -0.03 0.26 -0.04 1.79 1.87 1v3bB1 LYS 448 HG2 0.01 0.10 -0.19 -0.04 1.46 1.34 1v3bB1 LYS 448 HG3 0.00 0.01 0.07 -0.04 1.46 1.51 1v3bB1 LYS 448 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1v3bB1 LYS 448 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 1v3bB1 LYS 448 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1v3bB1 LYS 448 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1v3bB1 TRP 449 H 0.06 0.18 0.06 -0.55 7.97 7.72 1v3bB1 TRP 449 HA 0.08 0.05 0.53 -0.75 4.62 4.52 1v3bB1 TRP 449 HB2 0.12 -0.05 0.04 -0.04 3.23 3.29 1v3bB1 TRP 449 HB3 0.14 0.13 -0.07 -0.04 3.23 3.40 1v3bB1 TRP 449 HD1 -0.00 -0.01 0.01 -0.04 7.22 7.17 1v3bB1 TRP 449 HE1 -0.12 0.36 0.14 -0.04 10.20 10.54 1v3bB1 TRP 449 HE3 0.08 0.09 -0.45 -0.04 7.59 7.27 1v3bB1 TRP 449 HZ2 0.05 -0.04 -0.09 -0.04 7.44 7.31 1v3bB1 TRP 449 HZ3 -0.00 0.17 -0.57 -0.04 7.13 6.69 1v3bB1 TRP 449 HH2 -0.01 0.01 -0.26 -0.04 7.19 6.89 1v3bB1 THR 450 H 0.40 0.79 0.50 -0.55 8.28 9.42 1v3bB1 THR 450 HA 0.20 0.00 0.77 -0.75 4.39 4.61 1v3bB1 THR 450 HB 0.27 0.13 0.08 -0.04 4.32 4.77 1v3bB1 THR 450 HG23 0.04 -0.04 -0.36 -0.04 1.22 0.81 1v3bB1 TRP 451 H 0.32 0.05 0.16 -0.55 7.97 7.96 1v3bB1 TRP 451 HA 0.09 0.10 0.34 -0.75 4.62 4.40 1v3bB1 TRP 451 HB2 0.05 0.01 0.11 -0.04 3.23 3.35 1v3bB1 TRP 451 HB3 -0.01 -0.08 0.14 -0.04 3.23 3.24 1v3bB1 TRP 451 HD1 0.07 0.02 -0.03 -0.04 7.22 7.25 1v3bB1 TRP 451 HE1 0.03 0.03 -0.07 -0.04 10.20 10.15 1v3bB1 TRP 451 HE3 -0.04 -0.05 -0.08 -0.04 7.59 7.37 1v3bB1 TRP 451 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.39 1v3bB1 TRP 451 HZ3 -0.01 -0.07 -0.11 -0.04 7.13 6.89 1v3bB1 TRP 451 HH2 0.01 -0.00 -0.06 -0.04 7.19 7.09 1v3bB1 HIS 452 H -0.35 0.29 0.23 -0.55 8.41 8.03 1v3bB1 HIS 452 HA -0.49 0.03 0.97 -0.75 4.63 4.38 1v3bB1 HIS 452 HB2 -0.23 0.22 0.14 -0.04 3.26 3.36 1v3bB1 HIS 452 HB3 -0.30 -0.12 0.03 -0.04 3.20 2.77 1v3bB1 HIS 452 HD2 0.02 0.18 -0.15 -0.04 6.97 6.97 1v3bB1 HIS 452 HE1 -0.07 -0.03 -0.39 -0.04 7.75 7.22 1v3bB1 ASN 453 H -0.71 0.59 0.36 -0.55 8.53 8.21 1v3bB1 ASN 453 HA -0.55 0.26 1.08 -0.75 4.76 4.79 1v3bB1 ASN 453 HB2 -1.51 -0.10 0.00 -0.04 2.88 1.24 1v3bB1 ASN 453 HB3 -0.35 0.06 0.10 -0.04 2.79 2.56 1v3bB1 ASN 453 HD21 0.10 -0.03 0.01 -0.04 7.03 7.07 1v3bB1 ASN 453 HD22 0.04 -0.00 -0.03 -0.04 7.74 7.71 1v3bB1 VAL 454 H -0.17 0.05 0.07 -0.55 8.24 7.64 1v3bB1 VAL 454 HA -0.02 0.37 1.23 -0.75 4.13 4.97 1v3bB1 VAL 454 HB 0.09 -0.04 -0.09 -0.04 2.12 2.04 1v3bB1 VAL 454 HG13 0.00 0.02 -0.26 -0.04 0.97 0.69 1v3bB1 VAL 454 HG23 0.00 -0.03 -0.40 -0.04 0.95 0.48 1v3bB1 LEU 455 H -0.13 0.02 -0.03 -0.55 8.37 7.69 1v3bB1 LEU 455 HA -0.04 0.12 0.65 -0.75 4.35 4.33 1v3bB1 LEU 455 HB2 -0.27 -0.03 0.02 -0.04 1.64 1.32 1v3bB1 LEU 455 HB3 -0.22 0.12 -0.06 -0.04 1.64 1.44 1v3bB1 LEU 455 HG -0.04 -0.05 -0.16 -0.04 1.64 1.36 1v3bB1 LEU 455 HD13 -0.15 0.01 -0.19 -0.04 0.93 0.56 1v3bB1 LEU 455 HD23 0.05 0.01 -0.23 -0.04 0.89 0.68 1v3bB1 SER 456 H -1.34 0.15 0.05 -0.55 8.46 6.77 1v3bB1 SER 456 HA -0.74 0.19 0.68 -0.75 4.49 3.86 1v3bB1 SER 456 HB2 -1.06 0.05 -0.32 -0.04 3.95 2.58 1v3bB1 SER 456 HB3 -3.21 -0.01 -0.01 -0.04 3.93 0.65 1v3bB1 ARG 457 H -0.75 0.28 0.25 -0.55 8.46 7.68 1v3bB1 ARG 457 HA 0.01 0.07 0.58 -0.75 4.34 4.24 1v3bB1 ARG 457 HB2 -0.06 -0.02 0.17 -0.04 1.90 1.94 1v3bB1 ARG 457 HB3 -0.24 0.03 -0.25 -0.04 1.80 1.29 1v3bB1 ARG 457 HG2 -0.09 0.25 -0.29 -0.04 1.67 1.50 1v3bB1 ARG 457 HG3 -0.14 -0.16 0.03 -0.04 1.67 1.35 1v3bB1 ARG 457 HD2 -0.32 0.07 -0.01 -0.04 3.22 2.92 1v3bB1 ARG 457 HD3 -0.28 -0.17 0.07 -0.04 3.22 2.80 1v3bB1 PRO 458 HA 0.20 0.18 0.50 -0.51 4.44 4.81 1v3bB1 PRO 458 HB2 0.06 -0.04 -0.54 -0.04 2.28 1.73 1v3bB1 PRO 458 HB3 0.11 0.06 -0.18 -0.04 2.02 1.98 1v3bB1 PRO 458 HG2 0.06 -0.02 -0.06 -0.04 2.03 1.98 1v3bB1 PRO 458 HG3 0.08 -0.01 -0.04 -0.04 2.03 2.03 1v3bB1 PRO 458 HD2 0.10 0.02 0.24 -0.04 3.68 4.00 1v3bB1 PRO 458 HD3 0.27 0.40 0.27 -0.04 3.65 4.55 1v3bB1 GLY 459 H 0.06 0.37 0.35 -0.55 8.43 8.66 1v3bB1 GLY 459 HA2 -0.04 -0.01 0.95 -0.51 4.01 4.40 1v3bB1 GLY 459 HA3 -0.05 0.36 0.48 -0.51 4.01 4.29 1v3bB1 ASN 460 H -0.07 0.24 -0.12 -0.55 8.53 8.04 1v3bB1 ASN 460 HA -0.03 0.26 0.80 -0.75 4.76 5.04 1v3bB1 ASN 460 HB2 -0.06 -0.13 0.17 -0.04 2.88 2.82 1v3bB1 ASN 460 HB3 -0.06 0.16 -0.10 -0.04 2.79 2.75 1v3bB1 ASN 460 HD21 -0.12 -0.07 -0.08 -0.04 7.03 6.72 1v3bB1 ASN 460 HD22 -0.09 0.14 -0.06 -0.04 7.74 7.68 1v3bB1 ASN 461 H -0.05 0.15 0.11 -0.55 8.53 8.19 1v3bB1 ASN 461 HA -0.03 0.11 0.32 -0.75 4.76 4.41 1v3bB1 ASN 461 HB2 -0.05 -0.04 0.11 -0.04 2.88 2.86 1v3bB1 ASN 461 HB3 -0.03 0.05 0.02 -0.04 2.79 2.78 1v3bB1 ASN 461 HD21 -0.03 0.03 0.03 -0.04 7.03 7.02 1v3bB1 ASN 461 HD22 -0.04 -0.01 0.07 -0.04 7.74 7.72 1v3bB1 GLU 462 H -0.09 -0.01 -0.18 -0.55 8.60 7.78 1v3bB1 GLU 462 HA -0.08 0.15 0.51 -0.75 4.29 4.11 1v3bB1 GLU 462 HB2 -0.13 -0.05 0.00 -0.04 2.09 1.87 1v3bB1 GLU 462 HB3 -0.12 0.04 0.00 -0.04 1.99 1.87 1v3bB1 GLU 462 HG2 -0.07 -0.01 -0.00 -0.04 2.34 2.22 1v3bB1 GLU 462 HG3 -0.06 0.05 -0.01 -0.04 2.34 2.29 1v3bB1 CYS 463 H -0.16 -0.08 -0.36 -0.55 8.50 7.35 1v3bB1 CYS 463 HA -0.72 0.24 0.87 -0.75 4.58 4.21 1v3bB1 CYS 463 HB2 -0.18 -0.10 0.00 -0.04 2.97 2.65 1v3bB1 CYS 463 HB3 -0.19 0.20 0.00 -0.04 2.97 2.94 1v3bB1 PRO 464 HA 0.03 -0.01 0.64 -0.51 4.44 4.58 1v3bB1 PRO 464 HB2 0.09 -0.06 0.12 -0.04 2.28 2.39 1v3bB1 PRO 464 HB3 0.03 0.00 -0.01 -0.04 2.02 2.00 1v3bB1 PRO 464 HG2 0.12 0.09 -0.14 -0.04 2.03 2.05 1v3bB1 PRO 464 HG3 0.06 -0.01 -0.02 -0.04 2.03 2.02 1v3bB1 PRO 464 HD2 0.06 0.08 -0.01 -0.04 3.68 3.76 1v3bB1 PRO 464 HD3 -0.04 0.23 -0.36 -0.04 3.65 3.44 1v3bB1 TRP 465 H 0.24 0.30 0.39 -0.55 7.97 8.35 1v3bB1 TRP 465 HA -0.07 0.18 0.54 -0.75 4.62 4.52 1v3bB1 TRP 465 HB2 -0.05 0.23 0.11 -0.04 3.23 3.48 1v3bB1 TRP 465 HB3 -0.04 -0.16 0.11 -0.04 3.23 3.10 1v3bB1 TRP 465 HD1 -0.05 -0.01 -0.48 -0.04 7.22 6.64 1v3bB1 TRP 465 HE1 -0.06 0.08 -0.12 -0.04 10.20 10.05 1v3bB1 TRP 465 HE3 -0.06 0.17 -0.28 -0.04 7.59 7.37 1v3bB1 TRP 465 HZ2 -0.08 0.18 0.01 -0.04 7.44 7.52 1v3bB1 TRP 465 HZ3 -0.07 0.12 -0.22 -0.04 7.13 6.92 1v3bB1 TRP 465 HH2 -0.08 -0.03 -0.13 -0.04 7.19 6.91 1v3bB1 GLY 466 H -0.43 0.15 0.13 -0.55 8.43 7.73 1v3bB1 GLY 466 HA2 -0.25 0.02 0.20 -0.51 4.01 3.48 1v3bB1 GLY 466 HA3 0.09 0.07 0.42 -0.51 4.01 4.08 1v3bB1 HIS 467 H 0.06 0.47 -0.22 -0.55 8.41 8.17 1v3bB1 HIS 467 HA 0.01 -0.04 0.41 -0.75 4.63 4.26 1v3bB1 HIS 467 HB2 0.00 0.07 0.04 -0.04 3.26 3.33 1v3bB1 HIS 467 HB3 -0.03 0.06 0.08 -0.04 3.20 3.27 1v3bB1 HIS 467 HD2 0.20 0.24 -0.02 -0.04 6.97 7.34 1v3bB1 HIS 467 HE1 0.02 -0.07 0.11 -0.04 7.75 7.77 1v3bB1 SER 468 H -0.40 0.06 0.19 -0.55 8.46 7.76 1v3bB1 SER 468 HA 0.13 0.20 0.75 -0.75 4.49 4.82 1v3bB1 SER 468 HB2 0.14 -0.05 0.19 -0.04 3.95 4.18 1v3bB1 SER 468 HB3 -0.02 0.07 -0.08 -0.04 3.93 3.87 1v3bB1 CYS 469 H -0.66 0.13 0.08 -0.55 8.50 7.50 1v3bB1 CYS 469 HA -0.10 0.32 1.08 -0.75 4.58 5.12 1v3bB1 CYS 469 HB2 -0.17 -0.04 0.10 -0.04 2.97 2.83 1v3bB1 CYS 469 HB3 -0.11 0.02 0.07 -0.04 2.97 2.91 1v3bB1 PRO 470 HA -1.98 0.01 0.39 -0.51 4.44 2.35 1v3bB1 PRO 470 HB2 -0.40 -0.05 -0.00 -0.04 2.28 1.78 1v3bB1 PRO 470 HB3 -0.69 0.01 -0.16 -0.04 2.02 1.15 1v3bB1 PRO 470 HG2 -0.46 -0.06 -0.03 -0.04 2.03 1.43 1v3bB1 PRO 470 HG3 -1.36 0.04 0.02 -0.04 2.03 0.69 1v3bB1 PRO 470 HD2 -0.32 0.04 0.20 -0.04 3.68 3.56 1v3bB1 PRO 470 HD3 -0.52 0.38 0.24 -0.04 3.65 3.71 1v3bB1 ASP 471 H -0.32 0.39 0.28 -0.55 8.40 8.20 1v3bB1 ASP 471 HA -0.05 0.02 0.45 -0.75 4.63 4.31 1v3bB1 ASP 471 HB2 0.08 0.28 -0.08 -0.04 2.71 2.95 1v3bB1 ASP 471 HB3 0.12 0.02 -0.07 -0.04 2.70 2.72 1v3bB1 GLY 472 H -0.01 0.12 0.11 -0.55 8.43 8.10 1v3bB1 GLY 472 HA2 0.06 0.27 0.69 -0.51 4.01 4.53 1v3bB1 GLY 472 HA3 0.02 0.00 0.37 -0.51 4.01 3.89 1v3bB1 CYS 473 H -0.03 0.01 -0.39 -0.55 8.50 7.54 1v3bB1 CYS 473 HA -0.12 -0.02 0.35 -0.75 4.58 4.04 1v3bB1 CYS 473 HB2 -0.14 0.02 -0.14 -0.04 2.97 2.67 1v3bB1 CYS 473 HB3 -0.12 -0.11 -0.05 -0.04 2.97 2.65 1v3bB1 ILE 474 H -0.16 0.10 0.09 -0.55 8.25 7.74 1v3bB1 ILE 474 HA -0.43 0.30 0.80 -0.75 4.18 4.10 1v3bB1 ILE 474 HB 0.00 -0.11 0.18 -0.04 1.89 1.92 1v3bB1 ILE 474 HG12 -0.60 0.19 -0.21 -0.04 1.49 0.83 1v3bB1 ILE 474 HG13 -0.12 0.02 -0.18 -0.04 1.21 0.89 1v3bB1 ILE 474 HG23 0.18 0.00 -0.08 -0.04 0.93 1.00 1v3bB1 ILE 474 HD13 0.50 -0.04 -0.05 -0.04 0.88 1.25 1v3bB1 THR 475 H -0.22 0.97 0.18 -0.55 8.28 8.66 1v3bB1 THR 475 HA -0.04 0.07 0.64 -0.75 4.39 4.30 1v3bB1 THR 475 HB -0.09 -0.09 -0.38 -0.04 4.32 3.71 1v3bB1 THR 475 HG23 -0.14 0.02 -0.15 -0.04 1.22 0.91 1v3bB1 GLY 476 H -0.06 0.07 0.15 -0.55 8.43 8.05 1v3bB1 GLY 476 HA2 -0.07 0.24 0.33 -0.51 4.01 3.99 1v3bB1 GLY 476 HA3 -0.11 0.16 0.28 -0.51 4.01 3.83 1v3bB1 VAL 477 H -0.07 0.32 0.13 -0.55 8.24 8.08 1v3bB1 VAL 477 HA 0.01 0.05 0.52 -0.75 4.13 3.95 1v3bB1 VAL 477 HB 0.06 0.10 -0.20 -0.04 2.12 2.05 1v3bB1 VAL 477 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 1v3bB1 VAL 477 HG23 0.13 0.03 -0.16 -0.04 0.95 0.91 1v3bB1 TYR 478 H -0.26 0.10 0.10 -0.55 8.29 7.68 1v3bB1 TYR 478 HA -0.07 0.07 0.63 -0.75 4.56 4.44 1v3bB1 TYR 478 HB2 -0.63 0.00 0.12 -0.04 3.06 2.51 1v3bB1 TYR 478 HB3 -1.13 -0.07 0.25 -0.04 2.98 1.98 1v3bB1 TYR 478 HD2 -0.08 -0.02 -0.14 -0.04 7.15 6.87 1v3bB1 TYR 478 HE2 0.08 0.01 0.03 -0.04 6.85 6.93 1v3bB1 THR 479 H -0.16 0.23 0.00 -0.55 8.28 7.81 1v3bB1 THR 479 HA -0.04 0.15 0.76 -0.75 4.39 4.50 1v3bB1 THR 479 HB -0.08 0.22 0.18 -0.04 4.32 4.60 1v3bB1 THR 479 HG23 0.03 -0.06 -0.17 -0.04 1.22 0.98 1v3bB1 ASP 480 H -0.42 0.32 0.13 -0.55 8.40 7.89 1v3bB1 ASP 480 HA -2.20 0.12 0.46 -0.75 4.63 2.26 1v3bB1 ASP 480 HB2 -0.77 0.02 0.15 -0.04 2.71 2.07 1v3bB1 ASP 480 HB3 -1.06 -0.02 0.09 -0.04 2.70 1.67 1v3bB1 ALA 481 H -0.57 0.22 0.18 -0.55 8.40 7.69 1v3bB1 ALA 481 HA -0.16 0.23 0.87 -0.75 4.34 4.53 1v3bB1 ALA 481 HB3 -0.19 0.00 -0.12 -0.04 1.41 1.06 1v3bB1 TYR 482 H 0.02 0.67 0.31 -0.55 8.29 8.73 1v3bB1 TYR 482 HA -0.12 0.19 0.84 -0.75 4.56 4.72 1v3bB1 TYR 482 HB2 -0.08 0.14 -0.02 -0.04 3.06 3.06 1v3bB1 TYR 482 HB3 -0.08 -0.10 0.06 -0.04 2.98 2.82 1v3bB1 TYR 482 HD2 -0.07 0.09 -0.09 -0.04 7.15 7.04 1v3bB1 TYR 482 HE2 -0.05 0.05 0.08 -0.04 6.85 6.89 1v3bB1 PRO 483 HA -0.14 0.12 0.63 -0.51 4.44 4.54 1v3bB1 PRO 483 HB2 -0.47 0.08 -0.01 -0.04 2.28 1.84 1v3bB1 PRO 483 HB3 -0.40 0.05 0.07 -0.04 2.02 1.69 1v3bB1 PRO 483 HG2 -0.92 0.01 0.10 -0.04 2.03 1.19 1v3bB1 PRO 483 HG3 -1.65 0.03 0.07 -0.04 2.03 0.45 1v3bB1 PRO 483 HD2 -1.51 0.06 0.24 -0.04 3.68 2.43 1v3bB1 PRO 483 HD3 -0.60 0.22 0.26 -0.04 3.65 3.50 1v3bB1 LEU 484 H -0.12 0.66 0.41 -0.55 8.37 8.77 1v3bB1 LEU 484 HA 0.11 0.16 0.70 -0.75 4.35 4.57 1v3bB1 LEU 484 HB2 -0.22 -0.03 -0.16 -0.04 1.64 1.19 1v3bB1 LEU 484 HB3 0.28 -0.01 -0.11 -0.04 1.64 1.76 1v3bB1 LEU 484 HG 0.08 0.04 -0.18 -0.04 1.64 1.54 1v3bB1 LEU 484 HD13 0.33 -0.01 -0.27 -0.04 0.93 0.94 1v3bB1 LEU 484 HD23 0.06 0.03 -0.26 -0.04 0.89 0.67 1v3bB1 ASN 485 H -0.27 0.04 0.20 -0.55 8.53 7.95 1v3bB1 ASN 485 HA -0.06 0.33 0.77 -0.75 4.76 5.05 1v3bB1 ASN 485 HB2 -0.43 0.10 0.14 -0.04 2.88 2.66 1v3bB1 ASN 485 HB3 -1.80 0.08 -0.02 -0.04 2.79 1.01 1v3bB1 ASN 485 HD21 -0.16 -0.07 -0.04 -0.04 7.03 6.72 1v3bB1 ASN 485 HD22 -0.28 0.16 -0.01 -0.04 7.74 7.57 1v3bB1 PRO 486 HA 0.20 0.08 0.34 -0.51 4.44 4.54 1v3bB1 PRO 486 HB2 0.09 -0.01 0.05 -0.04 2.28 2.37 1v3bB1 PRO 486 HB3 0.10 0.04 0.04 -0.04 2.02 2.15 1v3bB1 PRO 486 HG2 0.15 0.10 0.05 -0.04 2.03 2.30 1v3bB1 PRO 486 HG3 0.16 0.01 -0.16 -0.04 2.03 2.00 1v3bB1 PRO 486 HD2 0.10 0.07 0.18 -0.04 3.68 3.99 1v3bB1 PRO 486 HD3 0.21 0.30 0.19 -0.04 3.65 4.30 1v3bB1 THR 487 H 0.04 0.04 -0.17 -0.55 8.28 7.64 1v3bB1 THR 487 HA 0.10 0.21 0.59 -0.75 4.39 4.53 1v3bB1 THR 487 HB 0.06 0.08 0.05 -0.04 4.32 4.47 1v3bB1 THR 487 HG23 0.04 0.01 -0.00 -0.04 1.22 1.23 1v3bB1 GLY 488 H 0.02 0.23 -0.30 -0.55 8.43 7.83 1v3bB1 GLY 488 HA2 -0.05 -0.01 0.32 -0.51 4.01 3.77 1v3bB1 GLY 488 HA3 0.10 0.19 0.43 -0.51 4.01 4.22 1v3bB1 SER 489 H -0.02 -0.05 -0.24 -0.55 8.46 7.60 1v3bB1 SER 489 HA -0.22 0.29 0.53 -0.75 4.49 4.34 1v3bB1 SER 489 HB2 -0.11 -0.03 0.14 -0.04 3.95 3.92 1v3bB1 SER 489 HB3 -0.03 0.05 0.01 -0.04 3.93 3.92 1v3bB1 ILE 490 H -0.13 -0.06 -0.16 -0.55 8.25 7.35 1v3bB1 ILE 490 HA -0.04 0.35 0.98 -0.75 4.18 4.72 1v3bB1 ILE 490 HB -0.65 -0.15 0.05 -0.04 1.89 1.10 1v3bB1 ILE 490 HG12 -0.08 0.04 0.01 -0.04 1.49 1.42 1v3bB1 ILE 490 HG13 -0.20 -0.16 -0.29 -0.04 1.21 0.53 1v3bB1 ILE 490 HG23 -0.23 0.03 -0.17 -0.04 0.93 0.51 1v3bB1 ILE 490 HD13 -0.19 0.01 -0.06 -0.04 0.88 0.60 1v3bB1 VAL 491 H 0.02 0.63 0.27 -0.55 8.24 8.62 1v3bB1 VAL 491 HA -0.01 0.19 1.11 -0.75 4.13 4.67 1v3bB1 VAL 491 HB -0.07 0.03 -0.13 -0.04 2.12 1.90 1v3bB1 VAL 491 HG13 -0.04 -0.03 -0.51 -0.04 0.97 0.35 1v3bB1 VAL 491 HG23 -0.09 0.00 -0.29 -0.04 0.95 0.53 1v3bB1 SER 492 H 0.01 0.53 0.30 -0.55 8.46 8.75 1v3bB1 SER 492 HA -0.41 0.28 0.97 -0.75 4.49 4.58 1v3bB1 SER 492 HB2 0.07 -0.02 -0.05 -0.04 3.95 3.92 1v3bB1 SER 492 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 1v3bB1 SER 493 H -0.27 0.57 0.32 -0.55 8.46 8.53 1v3bB1 SER 493 HA -0.07 0.12 0.67 -0.75 4.49 4.46 1v3bB1 SER 493 HB2 -0.15 -0.06 -0.36 -0.04 3.95 3.34 1v3bB1 SER 493 HB3 -0.13 -0.08 -0.19 -0.04 3.93 3.49 1v3bB1 VAL 494 H -0.05 0.28 -0.00 -0.55 8.24 7.92 1v3bB1 VAL 494 HA -0.16 0.26 1.02 -0.75 4.13 4.49 1v3bB1 VAL 494 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1v3bB1 VAL 494 HG13 -0.13 0.01 -0.31 -0.04 0.97 0.50 1v3bB1 VAL 494 HG23 -0.14 -0.02 -0.19 -0.04 0.95 0.57 1v3bB1 ILE 495 H -0.04 0.40 0.11 -0.55 8.25 8.17 1v3bB1 ILE 495 HA 0.02 0.22 0.71 -0.75 4.18 4.38 1v3bB1 ILE 495 HB 0.38 0.05 -0.11 -0.04 1.89 2.17 1v3bB1 ILE 495 HG12 0.02 0.04 -0.02 -0.04 1.49 1.50 1v3bB1 ILE 495 HG13 0.03 -0.10 -0.02 -0.04 1.21 1.08 1v3bB1 ILE 495 HG23 0.04 0.01 -0.10 -0.04 0.93 0.83 1v3bB1 ILE 495 HD13 0.13 -0.02 -0.16 -0.04 0.88 0.80 1v3bB1 LEU 496 H 0.16 0.26 0.07 -0.55 8.37 8.31 1v3bB1 LEU 496 HA 0.02 0.10 0.47 -0.75 4.35 4.19 1v3bB1 LEU 496 HB2 0.11 -0.02 0.18 -0.04 1.64 1.87 1v3bB1 LEU 496 HB3 0.05 0.04 -0.00 -0.04 1.64 1.69 1v3bB1 LEU 496 HG 0.06 0.00 -0.16 -0.04 1.64 1.50 1v3bB1 LEU 496 HD13 0.07 0.03 -0.15 -0.04 0.93 0.84 1v3bB1 LEU 496 HD23 0.03 0.01 -0.33 -0.04 0.89 0.56 1v3bB1 ASP 497 H -0.06 0.59 -0.01 -0.55 8.40 8.38 1v3bB1 ASP 497 HA -0.52 0.04 0.35 -0.75 4.63 3.74 1v3bB1 ASP 497 HB2 -0.15 -0.02 -0.00 -0.04 2.71 2.50 1v3bB1 ASP 497 HB3 -0.17 0.01 0.18 -0.04 2.70 2.68 1v3bB1 SER 498 H -0.20 0.57 0.24 -0.55 8.46 8.53 1v3bB1 SER 498 HA -0.20 0.02 0.63 -0.75 4.49 4.19 1v3bB1 SER 498 HB2 -0.07 0.11 -0.33 -0.04 3.95 3.62 1v3bB1 SER 498 HB3 -0.01 0.28 -0.07 -0.04 3.93 4.09 1v3bB1 GLN 499 H -0.09 0.11 0.14 -0.55 8.47 8.09 1v3bB1 GLN 499 HA 0.10 0.11 0.53 -0.75 4.36 4.35 1v3bB1 GLN 499 HB2 -0.02 -0.08 0.17 -0.04 2.15 2.18 1v3bB1 GLN 499 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 1v3bB1 GLN 499 HG2 -0.10 -0.04 0.06 -0.04 2.40 2.29 1v3bB1 GLN 499 HG3 -0.03 0.01 0.04 -0.04 2.39 2.37 1v3bB1 GLN 499 HE21 0.02 0.14 -0.05 -0.04 6.97 7.04 1v3bB1 GLN 499 HE22 -0.20 -0.05 -0.06 -0.04 7.69 7.34 1v3bB1 LYS 500 H 0.01 -0.07 0.01 -0.55 8.42 7.81 1v3bB1 LYS 500 HA 0.04 0.16 0.87 -0.75 4.32 4.62 1v3bB1 LYS 500 HB2 -0.00 -0.05 -0.11 -0.04 1.87 1.67 1v3bB1 LYS 500 HB3 -0.00 0.07 -0.04 -0.04 1.79 1.78 1v3bB1 LYS 500 HG2 0.01 0.16 -0.48 -0.04 1.46 1.11 1v3bB1 LYS 500 HG3 0.02 -0.16 -0.51 -0.04 1.46 0.76 1v3bB1 LYS 500 HD2 -0.01 -0.10 -0.29 -0.04 1.69 1.25 1v3bB1 LYS 500 HD3 -0.01 0.12 -0.34 -0.04 1.68 1.41 1v3bB1 LYS 500 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1v3bB1 LYS 500 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 1v3bB1 SER 501 H 0.01 -0.07 0.03 -0.55 8.46 7.88 1v3bB1 SER 501 HA 0.01 0.26 0.91 -0.75 4.49 4.92 1v3bB1 SER 501 HB2 -0.00 0.01 -0.12 -0.04 3.95 3.79 1v3bB1 SER 501 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 1v3bB1 ARG 502 H 0.03 0.15 0.06 -0.55 8.46 8.14 1v3bB1 ARG 502 HA 0.05 0.15 0.53 -0.75 4.34 4.31 1v3bB1 ARG 502 HB2 0.04 -0.10 0.25 -0.04 1.90 2.05 1v3bB1 ARG 502 HB3 0.06 0.36 0.27 -0.04 1.80 2.45 1v3bB1 ARG 502 HG2 0.06 0.06 -0.05 -0.04 1.67 1.70 1v3bB1 ARG 502 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.61 1v3bB1 ARG 502 HD2 0.06 -0.07 0.04 -0.04 3.22 3.21 1v3bB1 ARG 502 HD3 0.09 0.01 0.08 -0.04 3.22 3.36 1v3bB1 VAL 503 H 0.01 0.49 0.01 -0.55 8.24 8.20 1v3bB1 VAL 503 HA 0.01 0.19 0.90 -0.75 4.13 4.47 1v3bB1 VAL 503 HB -0.01 0.08 -0.00 -0.04 2.12 2.15 1v3bB1 VAL 503 HG13 0.00 -0.06 -0.39 -0.04 0.97 0.49 1v3bB1 VAL 503 HG23 -0.02 -0.01 -0.29 -0.04 0.95 0.59 1v3bB1 ASN 504 H -0.02 0.50 0.18 -0.55 8.53 8.65 1v3bB1 ASN 504 HA -0.04 0.03 0.24 -0.75 4.76 4.23 1v3bB1 ASN 504 HB2 -0.05 -0.13 -0.33 -0.04 2.88 2.33 1v3bB1 ASN 504 HB3 -0.07 0.23 -0.09 -0.04 2.79 2.81 1v3bB1 ASN 504 HD21 -0.07 0.02 -0.15 -0.04 7.03 6.79 1v3bB1 ASN 504 HD22 -0.06 0.04 -0.23 -0.04 7.74 7.46 1v3bB1 PRO 505 HA -0.04 0.36 0.57 -0.51 4.44 4.81 1v3bB1 PRO 505 HB2 -0.14 0.00 -0.12 -0.04 2.28 1.98 1v3bB1 PRO 505 HB3 -0.04 0.09 -0.09 -0.04 2.02 1.95 1v3bB1 PRO 505 HG2 -0.12 -0.15 0.07 -0.04 2.03 1.79 1v3bB1 PRO 505 HG3 -0.05 0.08 -0.07 -0.04 2.03 1.94 1v3bB1 PRO 505 HD2 -0.03 0.01 0.15 -0.04 3.68 3.76 1v3bB1 PRO 505 HD3 -0.01 0.18 -0.17 -0.04 3.65 3.60 1v3bB1 VAL 506 H -0.07 0.76 0.30 -0.55 8.24 8.68 1v3bB1 VAL 506 HA -0.13 0.11 0.93 -0.75 4.13 4.29 1v3bB1 VAL 506 HB -0.07 -0.03 0.02 -0.04 2.12 2.00 1v3bB1 VAL 506 HG13 -0.07 -0.01 -0.42 -0.04 0.97 0.42 1v3bB1 VAL 506 HG23 -0.09 0.04 -0.20 -0.04 0.95 0.66 1v3bB1 ILE 507 H -0.18 0.62 0.24 -0.55 8.25 8.38 1v3bB1 ILE 507 HA -0.31 0.12 0.70 -0.75 4.18 3.94 1v3bB1 ILE 507 HB -0.19 -0.01 0.09 -0.04 1.89 1.74 1v3bB1 ILE 507 HG12 -0.63 -0.00 -0.13 -0.04 1.49 0.70 1v3bB1 ILE 507 HG13 -0.35 -0.03 -0.07 -0.04 1.21 0.72 1v3bB1 ILE 507 HG23 -0.45 -0.00 -0.23 -0.04 0.93 0.21 1v3bB1 ILE 507 HD13 -0.23 -0.00 -0.17 -0.04 0.88 0.44 1v3bB1 THR 508 H -0.25 0.83 0.43 -0.55 8.28 8.74 1v3bB1 THR 508 HA -0.06 0.21 1.11 -0.75 4.39 4.90 1v3bB1 THR 508 HB -0.05 -0.01 -0.30 -0.04 4.32 3.92 1v3bB1 THR 508 HG23 -0.07 0.03 -0.13 -0.04 1.22 1.01 1v3bB1 TYR 509 H 0.12 0.56 0.30 -0.55 8.29 8.72 1v3bB1 TYR 509 HA 0.03 0.30 1.00 -0.75 4.56 5.14 1v3bB1 TYR 509 HB2 0.04 0.06 0.28 -0.04 3.06 3.40 1v3bB1 TYR 509 HB3 0.07 -0.04 0.05 -0.04 2.98 3.03 1v3bB1 TYR 509 HD2 0.05 0.08 -0.07 -0.04 7.15 7.16 1v3bB1 TYR 509 HE2 0.03 -0.02 -0.17 -0.04 6.85 6.65 1v3bB1 SER 510 H 0.06 0.62 0.28 -0.55 8.46 8.88 1v3bB1 SER 510 HA 0.08 0.02 1.17 -0.75 4.49 5.01 1v3bB1 SER 510 HB2 0.04 -0.08 -0.28 -0.04 3.95 3.59 1v3bB1 SER 510 HB3 0.01 0.02 -0.15 -0.04 3.93 3.77 1v3bB1 THR 511 H 0.06 0.63 0.36 -0.55 8.28 8.77 1v3bB1 THR 511 HA 0.02 0.27 1.13 -0.75 4.39 5.05 1v3bB1 THR 511 HB 0.03 -0.03 0.24 -0.04 4.32 4.52 1v3bB1 THR 511 HG23 0.08 0.02 0.01 -0.04 1.22 1.29 1v3bB1 ALA 512 H -0.05 0.17 0.25 -0.55 8.40 8.22 1v3bB1 ALA 512 HA -0.25 0.08 0.51 -0.75 4.34 3.93 1v3bB1 ALA 512 HB3 -0.17 0.02 0.19 -0.04 1.41 1.41 1v3bB1 THR 513 H 0.01 -0.02 -0.24 -0.55 8.28 7.48 1v3bB1 THR 513 HA -0.05 0.26 0.99 -0.75 4.39 4.83 1v3bB1 THR 513 HB 0.10 0.04 0.07 -0.04 4.32 4.49 1v3bB1 THR 513 HG23 0.26 -0.00 -0.16 -0.04 1.22 1.28 1v3bB1 GLU 514 H 0.03 0.06 -0.13 -0.55 8.60 8.01 1v3bB1 GLU 514 HA 0.04 0.21 0.80 -0.75 4.29 4.59 1v3bB1 GLU 514 HB2 0.05 0.07 -0.31 -0.04 2.09 1.86 1v3bB1 GLU 514 HB3 0.06 -0.10 -0.04 -0.04 1.99 1.86 1v3bB1 GLU 514 HG2 0.05 0.04 -0.58 -0.04 2.34 1.81 1v3bB1 GLU 514 HG3 0.04 0.05 -0.06 -0.04 2.34 2.33 1v3bB1 ARG 515 H 0.04 0.23 0.03 -0.55 8.46 8.20 1v3bB1 ARG 515 HA 0.05 0.04 0.57 -0.75 4.34 4.25 1v3bB1 ARG 515 HB2 0.03 0.01 0.11 -0.04 1.90 2.01 1v3bB1 ARG 515 HB3 0.03 0.02 -0.06 -0.04 1.80 1.75 1v3bB1 ARG 515 HG2 0.06 0.01 -0.16 -0.04 1.67 1.54 1v3bB1 ARG 515 HG3 0.06 -0.05 -0.21 -0.04 1.67 1.42 1v3bB1 ARG 515 HD2 0.19 0.09 -0.16 -0.04 3.22 3.30 1v3bB1 ARG 515 HD3 0.08 0.01 -0.08 -0.04 3.22 3.18 1v3bB1 VAL 516 H 0.08 0.36 0.34 -0.55 8.24 8.47 1v3bB1 VAL 516 HA 0.06 0.11 0.65 -0.75 4.13 4.18 1v3bB1 VAL 516 HB 0.12 0.09 0.06 -0.04 2.12 2.35 1v3bB1 VAL 516 HG13 0.07 0.02 -0.41 -0.04 0.97 0.61 1v3bB1 VAL 516 HG23 0.08 -0.01 -0.07 -0.04 0.95 0.91 1v3bB1 ASN 517 H 0.13 0.37 0.19 -0.55 8.53 8.67 1v3bB1 ASN 517 HA 0.06 0.18 0.93 -0.75 4.76 5.17 1v3bB1 ASN 517 HB2 0.06 0.21 -0.11 -0.04 2.88 3.00 1v3bB1 ASN 517 HB3 0.12 -0.11 0.17 -0.04 2.79 2.93 1v3bB1 ASN 517 HD21 0.00 0.28 -0.18 -0.04 7.03 7.09 1v3bB1 ASN 517 HD22 0.00 0.40 -0.10 -0.04 7.74 8.00 1v3bB1 GLU 518 H 0.04 0.27 0.21 -0.55 8.60 8.58 1v3bB1 GLU 518 HA 0.07 0.22 0.86 -0.75 4.29 4.68 1v3bB1 GLU 518 HB2 -0.03 0.07 0.02 -0.04 2.09 2.11 1v3bB1 GLU 518 HB3 0.01 -0.11 -0.08 -0.04 1.99 1.78 1v3bB1 GLU 518 HG2 0.02 -0.04 -0.24 -0.04 2.34 2.04 1v3bB1 GLU 518 HG3 -0.01 -0.00 -0.21 -0.04 2.34 2.08 1v3bB1 LEU 519 H -0.04 0.65 0.24 -0.55 8.37 8.67 1v3bB1 LEU 519 HA -0.02 0.11 0.84 -0.75 4.35 4.53 1v3bB1 LEU 519 HB2 0.01 0.12 -0.27 -0.04 1.64 1.45 1v3bB1 LEU 519 HB3 -0.04 -0.09 -0.02 -0.04 1.64 1.46 1v3bB1 LEU 519 HG -0.04 0.12 -0.40 -0.04 1.64 1.28 1v3bB1 LEU 519 HD13 -0.00 -0.00 0.07 -0.04 0.93 0.96 1v3bB1 LEU 519 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 1v3bB1 ALA 520 H -0.04 0.15 0.12 -0.55 8.40 8.07 1v3bB1 ALA 520 HA -0.09 0.11 0.67 -0.75 4.34 4.27 1v3bB1 ALA 520 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.32 1v3bB1 ILE 521 H -0.15 0.63 0.26 -0.55 8.25 8.44 1v3bB1 ILE 521 HA -0.15 0.06 0.45 -0.75 4.18 3.78 1v3bB1 ILE 521 HB -0.23 0.05 0.09 -0.04 1.89 1.76 1v3bB1 ILE 521 HG12 -0.72 -0.01 -0.06 -0.04 1.49 0.67 1v3bB1 ILE 521 HG13 -0.38 0.00 -0.08 -0.04 1.21 0.70 1v3bB1 ILE 521 HG23 -0.19 -0.01 -0.11 -0.04 0.93 0.58 1v3bB1 ILE 521 HD13 -0.94 -0.01 -0.15 -0.04 0.88 -0.26 1v3bB1 LEU 522 H -0.06 0.07 -0.25 -0.55 8.37 7.58 1v3bB1 LEU 522 HA -0.01 0.16 0.45 -0.75 4.35 4.20 1v3bB1 LEU 522 HB2 0.01 0.15 -0.10 -0.04 1.64 1.66 1v3bB1 LEU 522 HB3 -0.01 -0.09 0.15 -0.04 1.64 1.66 1v3bB1 LEU 522 HG 0.00 -0.15 -0.01 -0.04 1.64 1.45 1v3bB1 LEU 522 HD13 0.01 0.02 -0.01 -0.04 0.93 0.90 1v3bB1 LEU 522 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1v3bB1 ASN 523 H -0.02 0.26 0.23 -0.55 8.53 8.46 1v3bB1 ASN 523 HA -0.04 0.19 0.47 -0.75 4.76 4.63 1v3bB1 ASN 523 HB2 -0.03 -0.10 0.22 -0.04 2.88 2.93 1v3bB1 ASN 523 HB3 -0.02 0.24 0.04 -0.04 2.79 3.00 1v3bB1 ASN 523 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.94 1v3bB1 ASN 523 HD22 -0.01 0.09 -0.07 -0.04 7.74 7.71 1v3bB1 ARG 524 H -0.03 0.21 0.15 -0.55 8.46 8.23 1v3bB1 ARG 524 HA -0.03 0.13 0.33 -0.75 4.34 4.02 1v3bB1 ARG 524 HB2 -0.03 0.04 0.08 -0.04 1.90 1.94 1v3bB1 ARG 524 HB3 -0.05 0.06 0.10 -0.04 1.80 1.87 1v3bB1 ARG 524 HG2 -0.03 -0.03 0.06 -0.04 1.67 1.63 1v3bB1 ARG 524 HG3 -0.02 0.02 -0.17 -0.04 1.67 1.45 1v3bB1 ARG 524 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1v3bB1 ARG 524 HD3 -0.04 0.02 0.01 -0.04 3.22 3.18 1v3bB1 THR 525 H -0.01 0.02 -0.41 -0.55 8.28 7.33 1v3bB1 THR 525 HA -0.00 0.15 0.53 -0.75 4.39 4.32 1v3bB1 THR 525 HB 0.01 0.02 0.11 -0.04 4.32 4.42 1v3bB1 THR 525 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 1v3bB1 LEU 526 H -0.00 0.36 -0.20 -0.55 8.37 7.97 1v3bB1 LEU 526 HA 0.03 0.15 0.92 -0.75 4.35 4.70 1v3bB1 LEU 526 HB2 0.02 -0.09 0.11 -0.04 1.64 1.63 1v3bB1 LEU 526 HB3 -0.00 -0.01 0.26 -0.04 1.64 1.85 1v3bB1 LEU 526 HG 0.03 0.10 -0.22 -0.04 1.64 1.50 1v3bB1 LEU 526 HD13 0.07 0.00 0.08 -0.04 0.93 1.04 1v3bB1 LEU 526 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1v3bB1 SER 527 H 0.03 0.15 0.21 -0.55 8.46 8.30 1v3bB1 SER 527 HA 0.02 0.23 0.87 -0.75 4.49 4.85 1v3bB1 SER 527 HB2 0.03 -0.09 0.13 -0.04 3.95 3.97 1v3bB1 SER 527 HB3 0.03 0.08 0.05 -0.04 3.93 4.05 1v3bB1 ALA 528 H 0.03 0.66 0.24 -0.55 8.40 8.79 1v3bB1 ALA 528 HA 0.04 0.06 0.78 -0.75 4.34 4.46 1v3bB1 ALA 528 HB3 0.04 0.01 -0.17 -0.04 1.41 1.25 1v3bB1 GLY 529 H 0.08 0.52 0.14 -0.55 8.43 8.63 1v3bB1 GLY 529 HA2 0.13 0.22 0.95 -0.51 4.01 4.80 1v3bB1 GLY 529 HA3 0.12 -0.12 0.42 -0.51 4.01 3.91 1v3bB1 TYR 530 H 0.32 -0.00 0.22 -0.55 8.29 8.28 1v3bB1 TYR 530 HA 0.15 0.27 0.50 -0.75 4.56 4.73 1v3bB1 TYR 530 HB2 0.05 0.00 0.19 -0.04 3.06 3.26 1v3bB1 TYR 530 HB3 0.07 0.00 0.05 -0.04 2.98 3.05 1v3bB1 TYR 530 HD2 -0.07 -0.03 0.08 -0.04 7.15 7.09 1v3bB1 TYR 530 HE2 -0.03 0.05 0.06 -0.04 6.85 6.89 1v3bB1 THR 531 H 0.26 0.57 0.43 -0.55 8.28 8.99 1v3bB1 THR 531 HA 0.18 0.26 0.93 -0.75 4.39 5.00 1v3bB1 THR 531 HB 0.09 -0.07 0.10 -0.04 4.32 4.41 1v3bB1 THR 531 HG23 0.07 0.01 -0.17 -0.04 1.22 1.09 1v3bB1 THR 532 H 0.18 0.62 0.34 -0.55 8.28 8.88 1v3bB1 THR 532 HA 0.17 0.08 0.82 -0.75 4.39 4.71 1v3bB1 THR 532 HB 0.26 0.08 -0.05 -0.04 4.32 4.57 1v3bB1 THR 532 HG23 0.18 -0.02 -0.09 -0.04 1.22 1.25 1v3bB1 THR 533 H 0.07 0.25 0.08 -0.55 8.28 8.13 1v3bB1 THR 533 HA 0.04 0.35 1.05 -0.75 4.39 5.08 1v3bB1 THR 533 HB 0.04 0.04 -0.02 -0.04 4.32 4.34 1v3bB1 THR 533 HG23 -0.07 -0.02 -0.37 -0.04 1.22 0.72 1v3bB1 SER 534 H -0.04 0.68 0.27 -0.55 8.46 8.82 1v3bB1 SER 534 HA 0.03 0.14 0.88 -0.75 4.49 4.79 1v3bB1 SER 534 HB2 0.12 0.02 -0.16 -0.04 3.95 3.89 1v3bB1 SER 534 HB3 0.09 -0.05 0.03 -0.04 3.93 3.96 1v3bB1 CYS 535 H -1.48 0.20 0.19 -0.55 8.50 6.86 1v3bB1 CYS 535 HA -0.36 0.23 1.23 -0.75 4.58 4.93 1v3bB1 CYS 535 HB2 -1.03 0.00 0.03 -0.04 2.97 1.94 1v3bB1 CYS 535 HB3 -0.42 0.11 0.03 -0.04 2.97 2.65 1v3bB1 ILE 536 H -0.22 0.69 0.44 -0.55 8.25 8.61 1v3bB1 ILE 536 HA -0.08 0.06 1.01 -0.75 4.18 4.41 1v3bB1 ILE 536 HB -0.03 0.13 0.05 -0.04 1.89 2.00 1v3bB1 ILE 536 HG12 -0.09 -0.03 -0.14 -0.04 1.49 1.19 1v3bB1 ILE 536 HG13 -0.07 -0.04 0.01 -0.04 1.21 1.07 1v3bB1 ILE 536 HG23 0.04 -0.03 -0.34 -0.04 0.93 0.55 1v3bB1 ILE 536 HD13 -0.06 0.01 -0.26 -0.04 0.88 0.53 1v3bB1 THR 537 H -0.00 0.63 0.29 -0.55 8.28 8.65 1v3bB1 THR 537 HA 0.06 0.25 1.03 -0.75 4.39 4.97 1v3bB1 THR 537 HB 0.12 0.19 -0.05 -0.04 4.32 4.54 1v3bB1 THR 537 HG23 0.04 -0.04 -0.18 -0.04 1.22 0.99 1v3bB1 HIS 538 H 0.25 0.77 0.11 -0.55 8.41 9.01 1v3bB1 HIS 538 HA -0.10 0.27 0.68 -0.75 4.63 4.73 1v3bB1 HIS 538 HB2 0.04 -0.02 -0.10 -0.04 3.26 3.14 1v3bB1 HIS 538 HB3 0.27 -0.03 0.12 -0.04 3.20 3.51 1v3bB1 HIS 538 HD2 -0.21 0.05 -0.24 -0.04 6.97 6.52 1v3bB1 HIS 538 HE1 0.10 0.01 -0.09 -0.04 7.75 7.73 1v3bB1 TYR 539 H -0.34 0.49 0.11 -0.55 8.29 7.99 1v3bB1 TYR 539 HA 0.02 0.01 0.35 -0.75 4.56 4.19 1v3bB1 TYR 539 HB2 -0.14 0.12 0.12 -0.04 3.06 3.12 1v3bB1 TYR 539 HB3 -0.05 -0.03 0.21 -0.04 2.98 3.07 1v3bB1 TYR 539 HD2 -0.37 0.02 -0.07 -0.04 7.15 6.69 1v3bB1 TYR 539 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1v3bB1 ASN 540 H 0.16 0.11 0.24 -0.55 8.53 8.50 1v3bB1 ASN 540 HA 0.10 0.17 0.57 -0.75 4.76 4.84 1v3bB1 ASN 540 HB2 0.01 0.02 0.18 -0.04 2.88 3.05 1v3bB1 ASN 540 HB3 0.04 -0.05 0.08 -0.04 2.79 2.83 1v3bB1 ASN 540 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1v3bB1 ASN 540 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 1v3bB1 LYS 541 H 0.15 0.44 -0.21 -0.55 8.42 8.25 1v3bB1 LYS 541 HA 0.05 0.22 1.00 -0.75 4.32 4.83 1v3bB1 LYS 541 HB2 0.24 0.03 0.08 -0.04 1.87 2.17 1v3bB1 LYS 541 HB3 -0.20 0.05 0.06 -0.04 1.79 1.66 1v3bB1 LYS 541 HG2 0.07 -0.13 -0.16 -0.04 1.46 1.20 1v3bB1 LYS 541 HG3 0.10 -0.00 0.00 -0.04 1.46 1.52 1v3bB1 LYS 541 HD2 -0.04 0.01 0.06 -0.04 1.69 1.68 1v3bB1 LYS 541 HD3 -0.01 0.16 0.07 -0.04 1.68 1.86 1v3bB1 LYS 541 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 1v3bB1 LYS 541 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 1v3bB1 GLY 542 H -0.07 0.22 0.26 -0.55 8.43 8.29 1v3bB1 GLY 542 HA2 -0.10 0.30 1.16 -0.51 4.01 4.87 1v3bB1 GLY 542 HA3 -0.22 0.00 0.36 -0.51 4.01 3.63 1v3bB1 TYR 543 H -0.09 0.70 0.39 -0.55 8.29 8.73 1v3bB1 TYR 543 HA -0.13 0.16 1.02 -0.75 4.56 4.86 1v3bB1 TYR 543 HB2 -0.34 -0.07 -0.07 -0.04 3.06 2.54 1v3bB1 TYR 543 HB3 -0.35 0.08 -0.03 -0.04 2.98 2.63 1v3bB1 TYR 543 HD2 -0.07 0.01 -0.24 -0.04 7.15 6.81 1v3bB1 TYR 543 HE2 0.06 0.01 -0.10 -0.04 6.85 6.78 1v3bB1 CYS 544 H -0.10 0.67 0.31 -0.55 8.50 8.84 1v3bB1 CYS 544 HA -0.35 0.19 1.09 -0.75 4.58 4.75 1v3bB1 CYS 544 HB2 -0.05 -0.03 -0.05 -0.04 2.97 2.79 1v3bB1 CYS 544 HB3 -0.42 0.04 -0.20 -0.04 2.97 2.35 1v3bB1 PHE 545 H -0.22 0.78 0.34 -0.55 8.34 8.69 1v3bB1 PHE 545 HA -0.16 0.19 0.91 -0.75 4.62 4.81 1v3bB1 PHE 545 HB2 -0.15 -0.00 0.15 -0.04 3.15 3.10 1v3bB1 PHE 545 HB3 -0.13 -0.01 -0.02 -0.04 3.06 2.86 1v3bB1 PHE 545 HD2 -0.14 0.07 -0.07 -0.04 7.28 7.09 1v3bB1 PHE 545 HE2 -0.17 0.01 -0.19 -0.04 7.38 6.99 1v3bB1 PHE 545 HZ -0.20 -0.04 -0.46 -0.04 7.32 6.58 1v3bB1 HIS 546 H 0.14 0.87 0.35 -0.55 8.41 9.22 1v3bB1 HIS 546 HA 0.11 0.30 1.11 -0.75 4.63 5.39 1v3bB1 HIS 546 HB2 0.23 -0.09 0.05 -0.04 3.26 3.42 1v3bB1 HIS 546 HB3 0.09 0.02 -0.09 -0.04 3.20 3.18 1v3bB1 HIS 546 HD2 0.11 -0.04 -0.46 -0.04 6.97 6.54 1v3bB1 HIS 546 HE1 -0.17 -0.02 -0.28 -0.04 7.75 7.23 1v3bB1 ILE 547 H 0.19 0.62 0.29 -0.55 8.25 8.80 1v3bB1 ILE 547 HA 0.17 0.29 1.01 -0.75 4.18 4.90 1v3bB1 ILE 547 HB 0.19 -0.03 0.04 -0.04 1.89 2.04 1v3bB1 ILE 547 HG12 -0.01 0.03 -0.18 -0.04 1.49 1.29 1v3bB1 ILE 547 HG13 0.07 -0.04 -0.33 -0.04 1.21 0.87 1v3bB1 ILE 547 HG23 0.20 -0.01 -0.27 -0.04 0.93 0.81 1v3bB1 ILE 547 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 1v3bB1 VAL 548 H 0.25 0.64 0.28 -0.55 8.24 8.85 1v3bB1 VAL 548 HA 0.17 0.29 1.01 -0.75 4.13 4.85 1v3bB1 VAL 548 HB 0.37 -0.02 0.02 -0.04 2.12 2.45 1v3bB1 VAL 548 HG13 0.08 0.03 -0.24 -0.04 0.97 0.80 1v3bB1 VAL 548 HG23 0.10 -0.01 -0.27 -0.04 0.95 0.73 1v3bB1 GLU 549 H 0.14 0.69 0.16 -0.55 8.60 9.04 1v3bB1 GLU 549 HA 0.06 0.04 0.42 -0.75 4.29 4.06 1v3bB1 GLU 549 HB2 0.09 -0.11 0.22 -0.04 2.09 2.25 1v3bB1 GLU 549 HB3 0.01 0.02 -0.05 -0.04 1.99 1.94 1v3bB1 GLU 549 HG2 0.00 0.10 0.00 -0.04 2.34 2.40 1v3bB1 GLU 549 HG3 0.06 0.08 0.07 -0.04 2.34 2.50 1v3bB1 ILE 550 H 0.00 0.65 0.20 -0.55 8.25 8.55 1v3bB1 ILE 550 HA 0.04 0.14 0.80 -0.75 4.18 4.41 1v3bB1 ILE 550 HB -0.03 0.13 0.16 -0.04 1.89 2.10 1v3bB1 ILE 550 HG12 0.18 0.15 -0.05 -0.04 1.49 1.73 1v3bB1 ILE 550 HG13 0.23 -0.04 -0.03 -0.04 1.21 1.33 1v3bB1 ILE 550 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.80 1v3bB1 ILE 550 HD13 0.13 0.00 -0.15 -0.04 0.88 0.82 1v3bB1 ASN 551 H 0.01 0.62 0.28 -0.55 8.53 8.88 1v3bB1 ASN 551 HA -0.06 0.23 0.80 -0.75 4.76 4.98 1v3bB1 ASN 551 HB2 0.01 -0.01 -0.23 -0.04 2.88 2.60 1v3bB1 ASN 551 HB3 0.03 -0.05 0.10 -0.04 2.79 2.83 1v3bB1 ASN 551 HD21 0.02 -0.00 -0.17 -0.04 7.03 6.83 1v3bB1 ASN 551 HD22 0.02 0.01 -0.18 -0.04 7.74 7.54 1v3bB1 HIS 552 H -0.03 0.78 0.26 -0.55 8.41 8.87 1v3bB1 HIS 552 HA 0.02 0.11 0.85 -0.75 4.63 4.86 1v3bB1 HIS 552 HB2 0.02 0.05 0.18 -0.04 3.26 3.47 1v3bB1 HIS 552 HB3 0.02 -0.13 0.11 -0.04 3.20 3.15 1v3bB1 HIS 552 HD2 0.03 0.04 -0.12 -0.04 6.97 6.87 1v3bB1 HIS 552 HE1 0.02 0.03 -0.05 -0.04 7.75 7.71 1v3bB1 LYS 553 H 0.10 0.33 0.11 -0.55 8.42 8.40 1v3bB1 LYS 553 HA 0.05 0.08 0.32 -0.75 4.32 4.01 1v3bB1 LYS 553 HB2 0.04 -0.06 0.17 -0.04 1.87 1.98 1v3bB1 LYS 553 HB3 0.03 0.04 -0.02 -0.04 1.79 1.79 1v3bB1 LYS 553 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 1v3bB1 LYS 553 HG3 0.05 0.05 0.13 -0.04 1.46 1.64 1v3bB1 LYS 553 HD2 0.03 0.02 0.13 -0.04 1.69 1.83 1v3bB1 LYS 553 HD3 0.02 -0.05 0.06 -0.04 1.68 1.67 1v3bB1 LYS 553 HE2 0.02 0.07 0.17 -0.04 2.99 3.20 1v3bB1 LYS 553 HE3 0.02 -0.07 0.06 -0.04 2.99 2.95 1v3bB1 SER 554 H 0.05 0.05 -0.17 -0.55 8.46 7.85 1v3bB1 SER 554 HA 0.02 0.06 0.39 -0.75 4.49 4.21 1v3bB1 SER 554 HB2 0.00 0.07 -0.04 -0.04 3.95 3.94 1v3bB1 SER 554 HB3 0.00 0.01 0.08 -0.04 3.93 3.99 1v3bB1 LEU 555 H 0.07 0.11 -0.19 -0.55 8.37 7.82 1v3bB1 LEU 555 HA 0.03 0.16 0.69 -0.75 4.35 4.47 1v3bB1 LEU 555 HB2 0.09 -0.04 0.05 -0.04 1.64 1.70 1v3bB1 LEU 555 HB3 0.05 0.10 0.13 -0.04 1.64 1.88 1v3bB1 LEU 555 HG 0.04 -0.14 0.01 -0.04 1.64 1.50 1v3bB1 LEU 555 HD13 0.06 0.06 0.05 -0.04 0.93 1.05 1v3bB1 LEU 555 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1v3bB1 ASN 556 H 0.06 0.32 -0.15 -0.55 8.53 8.22 1v3bB1 ASN 556 HA 0.03 -0.03 0.27 -0.75 4.76 4.28 1v3bB1 ASN 556 HB2 0.03 -0.00 -0.25 -0.04 2.88 2.61 1v3bB1 ASN 556 HB3 0.03 0.30 0.33 -0.04 2.79 3.41 1v3bB1 ASN 556 HD21 0.02 -0.06 0.06 -0.04 7.03 7.00 1v3bB1 ASN 556 HD22 0.02 0.02 0.06 -0.04 7.74 7.79 1v3bB1 THR 557 H 0.07 0.15 -0.09 -0.55 8.28 7.85 1v3bB1 THR 557 HA 0.02 0.18 0.90 -0.75 4.39 4.73 1v3bB1 THR 557 HB 0.03 0.06 0.11 -0.04 4.32 4.47 1v3bB1 THR 557 HG23 0.04 0.06 -0.28 -0.04 1.22 0.99 1v3bB1 LEU 558 H -0.02 0.16 0.21 -0.55 8.37 8.18 1v3bB1 LEU 558 HA -0.11 0.31 1.08 -0.75 4.35 4.88 1v3bB1 LEU 558 HB2 -0.04 0.04 0.07 -0.04 1.64 1.67 1v3bB1 LEU 558 HB3 -0.04 -0.02 -0.05 -0.04 1.64 1.49 1v3bB1 LEU 558 HG -0.02 -0.06 -0.33 -0.04 1.64 1.20 1v3bB1 LEU 558 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1v3bB1 LEU 558 HD23 -0.01 0.01 -0.32 -0.04 0.89 0.52 1v3bB1 GLN 559 H -0.15 0.61 0.27 -0.55 8.47 8.66 1v3bB1 GLN 559 HA -0.02 0.15 0.84 -0.75 4.36 4.58 1v3bB1 GLN 559 HB2 -0.04 0.01 -0.06 -0.04 2.15 2.02 1v3bB1 GLN 559 HB3 -0.27 -0.05 0.07 -0.04 2.02 1.72 1v3bB1 GLN 559 HG2 0.08 -0.10 -0.03 -0.04 2.40 2.30 1v3bB1 GLN 559 HG3 0.01 0.23 -0.31 -0.04 2.39 2.28 1v3bB1 GLN 559 HE21 0.05 0.40 0.06 -0.04 6.97 7.44 1v3bB1 GLN 559 HE22 0.03 0.32 0.01 -0.04 7.69 8.01 1v3bB1 PRO 560 HA 0.08 0.16 0.48 -0.51 4.44 4.65 1v3bB1 PRO 560 HB2 0.14 0.00 -0.08 -0.04 2.28 2.30 1v3bB1 PRO 560 HB3 0.17 -0.00 -0.11 -0.04 2.02 2.04 1v3bB1 PRO 560 HG2 0.15 0.02 -0.12 -0.04 2.03 2.05 1v3bB1 PRO 560 HG3 0.08 -0.01 -0.11 -0.04 2.03 1.96 1v3bB1 PRO 560 HD2 0.06 0.18 0.15 -0.04 3.68 4.03 1v3bB1 PRO 560 HD3 0.02 0.25 0.04 -0.04 3.65 3.92 1v3bB1 MET 561 H 0.10 0.52 0.37 -0.55 8.47 8.91 1v3bB1 MET 561 HA -0.10 0.11 0.72 -0.75 4.52 4.50 1v3bB1 MET 561 HB2 -0.02 0.04 -0.01 -0.04 2.15 2.12 1v3bB1 MET 561 HB3 0.08 -0.01 0.09 -0.04 2.03 2.15 1v3bB1 MET 561 HG2 -1.23 0.09 -0.25 -0.04 2.63 1.20 1v3bB1 MET 561 HG3 -0.35 -0.06 0.10 -0.04 2.56 2.20 1v3bB1 MET 561 HE3 0.11 -0.00 -0.03 -0.04 2.10 2.14 1v3bB1 LEU 562 H -0.24 0.12 0.12 -0.55 8.37 7.83 1v3bB1 LEU 562 HA -0.01 0.27 0.89 -0.75 4.35 4.75 1v3bB1 LEU 562 HB2 -0.15 -0.04 -0.03 -0.04 1.64 1.37 1v3bB1 LEU 562 HB3 -0.16 -0.06 0.09 -0.04 1.64 1.48 1v3bB1 LEU 562 HG 0.00 0.06 -0.38 -0.04 1.64 1.28 1v3bB1 LEU 562 HD13 0.04 0.02 -0.07 -0.04 0.93 0.88 1v3bB1 LEU 562 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1v3bB1 PHE 563 H 0.26 0.73 0.44 -0.55 8.34 9.22 1v3bB1 PHE 563 HA 0.08 0.18 0.81 -0.75 4.62 4.93 1v3bB1 PHE 563 HB2 0.16 -0.04 -0.00 -0.04 3.15 3.23 1v3bB1 PHE 563 HB3 0.09 -0.02 0.02 -0.04 3.06 3.12 1v3bB1 PHE 563 HD2 0.06 0.04 -0.11 -0.04 7.28 7.22 1v3bB1 PHE 563 HE2 0.03 0.01 -0.08 -0.04 7.38 7.30 1v3bB1 PHE 563 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 1v3bB1 LYS 564 H 0.23 0.23 0.20 -0.55 8.42 8.53 1v3bB1 LYS 564 HA 0.09 0.29 1.10 -0.75 4.32 5.05 1v3bB1 LYS 564 HB2 0.06 0.08 0.12 -0.04 1.87 2.09 1v3bB1 LYS 564 HB3 -0.05 0.04 0.03 -0.04 1.79 1.76 1v3bB1 LYS 564 HG2 0.15 0.01 -0.08 -0.04 1.46 1.50 1v3bB1 LYS 564 HG3 0.21 0.03 -0.26 -0.04 1.46 1.40 1v3bB1 LYS 564 HD2 0.07 -0.07 -0.25 -0.04 1.69 1.39 1v3bB1 LYS 564 HD3 0.06 -0.04 -0.19 -0.04 1.68 1.48 1v3bB1 LYS 564 HE2 0.04 0.01 -0.08 -0.04 2.99 2.92 1v3bB1 LYS 564 HE3 0.05 -0.08 -0.11 -0.04 2.99 2.81 1v3bB1 THR 565 H 0.07 0.55 0.32 -0.55 8.28 8.67 1v3bB1 THR 565 HA 0.14 0.28 0.96 -0.75 4.39 5.01 1v3bB1 THR 565 HB 0.23 0.10 -0.02 -0.04 4.32 4.58 1v3bB1 THR 565 HG23 0.19 -0.00 -0.36 -0.04 1.22 1.00 1v3bB1 GLU 566 H 0.06 0.21 0.19 -0.55 8.60 8.50 1v3bB1 GLU 566 HA -0.23 0.16 0.92 -0.75 4.29 4.38 1v3bB1 GLU 566 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 1v3bB1 GLU 566 HB3 -0.05 -0.03 0.09 -0.04 1.99 1.96 1v3bB1 GLU 566 HG2 -0.21 0.10 -0.21 -0.04 2.34 1.98 1v3bB1 GLU 566 HG3 -0.61 0.18 0.20 -0.04 2.34 2.07 1v3bB1 ILE 567 H -0.28 0.58 0.14 -0.55 8.25 8.14 1v3bB1 ILE 567 HA -0.62 0.10 0.39 -0.75 4.18 3.30 1v3bB1 ILE 567 HB 0.01 -0.04 0.10 -0.04 1.89 1.93 1v3bB1 ILE 567 HG12 0.11 0.01 -0.24 -0.04 1.49 1.33 1v3bB1 ILE 567 HG13 -0.15 0.01 -0.51 -0.04 1.21 0.52 1v3bB1 ILE 567 HG23 0.12 -0.02 -0.23 -0.04 0.93 0.77 1v3bB1 ILE 567 HD13 -0.28 0.00 -0.16 -0.04 0.88 0.40 1v3bB1 PRO 568 HA -0.12 0.18 0.51 -0.51 4.44 4.50 1v3bB1 PRO 568 HB2 -0.08 0.02 0.19 -0.04 2.28 2.37 1v3bB1 PRO 568 HB3 -0.14 0.08 0.04 -0.04 2.02 1.97 1v3bB1 PRO 568 HG2 -0.22 -0.07 0.09 -0.04 2.03 1.79 1v3bB1 PRO 568 HG3 -0.24 0.03 0.08 -0.04 2.03 1.86 1v3bB1 PRO 568 HD2 -1.69 0.00 0.10 -0.04 3.68 2.05 1v3bB1 PRO 568 HD3 -1.01 0.25 0.22 -0.04 3.65 3.07 1v3bB1 LYS 569 H -0.02 0.52 -0.07 -0.55 8.42 8.29 1v3bB1 LYS 569 HA 0.00 0.21 0.95 -0.75 4.32 4.73 1v3bB1 LYS 569 HB2 0.28 -0.09 -0.12 -0.04 1.87 1.90 1v3bB1 LYS 569 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 1v3bB1 LYS 569 HG2 -0.48 0.11 0.06 -0.04 1.46 1.10 1v3bB1 LYS 569 HG3 -0.70 -0.08 -0.10 -0.04 1.46 0.53 1v3bB1 LYS 569 HD2 -1.09 0.04 -0.04 -0.04 1.69 0.56 1v3bB1 LYS 569 HD3 -0.41 -0.04 -0.24 -0.04 1.68 0.95 1v3bB1 LYS 569 HE2 -0.53 0.01 -0.20 -0.04 2.99 2.23 1v3bB1 LYS 569 HE3 -0.87 -0.07 -0.01 -0.04 2.99 2.00 1v3bB1 SER 570 H -0.16 0.65 0.35 -0.55 8.46 8.75 1v3bB1 SER 570 HA -0.16 0.16 0.64 -0.75 4.49 4.38 1v3bB1 SER 570 HB2 -0.09 -0.06 0.18 -0.04 3.95 3.94 1v3bB1 SER 570 HB3 -0.08 0.07 -0.18 -0.04 3.93 3.70 1v3bB1 CYS 571 H -0.12 0.25 0.20 -0.55 8.50 8.28 1v3bB1 CYS 571 HA -0.19 0.30 0.80 -0.75 4.58 4.74 1v3bB1 CYS 571 HB2 -0.12 -0.04 0.09 -0.04 2.97 2.86 1v3bB1 CYS 571 HB3 -0.13 0.16 -0.02 -0.04 2.97 2.94 1v3bB1 SER 572 H -0.09 0.30 0.19 -0.55 8.46 8.31 1v3bB1 SER 572 HA -0.05 0.16 0.40 -0.75 4.49 4.25 1v3bB1 SER 572 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.92 1v3bB1 SER 572 HB3 -0.05 0.13 -0.35 -0.04 3.93 3.62