============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 2 1.040 -1.413 21.231 20.706 -99.200 -91.000 TRP6 2 1.020 -3.404 22.443 21.096 -99.200 -91.000 PHE 7 1.000 -4.172 22.892 15.845 -99.200 -91.000 PHE 18 1.000 12.399 17.145 3.286 -99.200 -91.000 TYR 22 0.840 -2.230 23.093 3.579 -99.200 -91.000 PHE 31 1.000 -2.686 32.107 19.167 -99.200 -91.000 PHE 39 1.000 2.250 14.103 2.474 -99.200 -91.000 HIS 50 0.900 19.108 12.516 12.061 -99.200 -91.000 HIS 61 0.900 15.620 23.897 25.704 -99.200 -91.000 HIS 64 0.900 15.296 38.160 19.706 -99.200 -91.000 TYR 71 0.840 3.285 28.853 19.448 -99.200 -91.000 TYR 73 0.840 7.449 16.460 16.833 -99.200 -91.000 PHE 74 1.000 -0.974 17.930 15.220 -99.200 -91.000 HIS 75 0.900 3.256 10.506 15.328 -99.200 -91.000 TYR 81 0.840 -0.752 16.910 10.236 -99.200 -91.000 TYR 86 0.840 -0.845 34.451 9.633 -99.200 -91.000 TYR 93 0.840 11.739 33.567 -3.238 -99.200 -91.000 PHE 102 1.000 13.561 43.948 0.660 -99.200 -91.000 TYR 110 0.840 13.244 43.525 6.129 -99.200 -91.000 TYR 120 0.840 17.169 34.111 22.649 -99.200 -91.000 HIS 122 0.900 25.553 33.309 15.894 -99.200 -91.000 HIS 128 0.900 18.453 29.531 10.413 -99.200 -91.000 PHE 149 1.000 16.032 28.609 14.554 -99.200 -91.000 TRP 151 1.040 18.611 21.946 6.208 -99.200 -91.000 TRP6 151 1.020 19.390 19.785 5.640 -99.200 -91.000 HIS 154 0.900 22.772 22.503 20.249 -99.200 -91.000 TYR 162 0.840 20.815 32.952 -0.065 -99.200 -91.000 HIS 173 0.900 29.895 23.899 9.509 -99.200 -91.000 TRP 180 1.040 29.406 33.496 3.059 -99.200 -91.000 TRP6 180 1.020 31.433 34.125 2.018 -99.200 -91.000 TYR 187 0.840 25.845 41.797 -3.977 -99.200 -91.000 PHE 189 1.000 17.436 41.357 3.049 -99.200 -91.000 PHE 196 1.000 29.811 35.127 -3.252 -99.200 -91.000 HIS 199 0.900 21.882 31.494 -16.037 -99.200 -91.000 TYR 201 0.840 26.683 22.340 -6.424 -99.200 -91.000 TYR 205 0.840 32.933 23.971 -4.666 -99.200 -91.000 PHE 213 1.000 32.024 40.424 -2.741 -99.200 -91.000 PHE 215 1.000 30.007 45.396 -2.998 -99.200 -91.000 PHE 218 1.000 21.798 49.239 -7.360 -99.200 -91.000 HIS 233 0.900 38.475 30.825 1.740 -99.200 -91.000 HIS 247 0.900 29.264 49.368 8.713 -99.200 -91.000 TRP 249 1.040 24.837 51.663 4.720 -99.200 -91.000 TRP6 249 1.020 23.554 49.680 4.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d2iA1 TRP 141 H -0.04 0.09 0.04 -0.55 7.97 7.52 3d2iA1 TRP 141 HA -0.28 0.02 0.28 -0.75 4.62 3.89 3d2iA1 TRP 141 HB2 -0.24 -0.02 -0.07 -0.04 3.23 2.86 3d2iA1 TRP 141 HB3 -0.46 -0.02 -0.08 -0.04 3.23 2.62 3d2iA1 TRP 141 HD1 0.10 0.01 -0.07 -0.04 7.22 7.22 3d2iA1 TRP 141 HE1 0.04 0.05 -0.07 -0.04 10.20 10.18 3d2iA1 TRP 141 HE3 -0.48 -0.04 -0.00 -0.04 7.59 7.03 3d2iA1 TRP 141 HZ2 -0.08 0.03 -0.05 -0.04 7.44 7.30 3d2iA1 TRP 141 HZ3 -0.36 -0.05 -0.01 -0.04 7.13 6.67 3d2iA1 TRP 141 HH2 -0.14 -0.04 -0.03 -0.04 7.19 6.94 3d2iA1 THR 142 H -0.15 0.17 0.17 -0.55 8.28 7.93 3d2iA1 THR 142 HA -0.30 0.21 0.64 -0.75 4.39 4.19 3d2iA1 THR 142 HB -0.06 -0.15 0.08 -0.04 4.32 4.14 3d2iA1 THR 142 HG23 -0.07 0.08 -0.06 -0.04 1.22 1.13 3d2iA1 LEU 143 H 0.10 0.20 0.08 -0.55 8.37 8.20 3d2iA1 LEU 143 HA 0.21 0.09 0.28 -0.75 4.35 4.18 3d2iA1 LEU 143 HB2 0.07 -0.03 0.12 -0.04 1.64 1.75 3d2iA1 LEU 143 HB3 0.01 0.06 -0.01 -0.04 1.64 1.65 3d2iA1 LEU 143 HG -0.64 -0.03 -0.03 -0.04 1.64 0.90 3d2iA1 LEU 143 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 3d2iA1 LEU 143 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.72 3d2iA1 GLU 144 H -0.02 0.05 -0.21 -0.55 8.60 7.87 3d2iA1 GLU 144 HA -0.02 0.13 0.35 -0.75 4.29 4.00 3d2iA1 GLU 144 HB2 -0.04 0.06 0.04 -0.04 2.09 2.11 3d2iA1 GLU 144 HB3 -0.02 0.01 0.08 -0.04 1.99 2.01 3d2iA1 GLU 144 HG2 -0.03 -0.11 0.01 -0.04 2.34 2.17 3d2iA1 GLU 144 HG3 -0.06 0.03 -0.11 -0.04 2.34 2.15 3d2iA1 ASP 145 H -0.14 0.43 -0.53 -0.55 8.40 7.61 3d2iA1 ASP 145 HA -0.16 0.09 0.62 -0.75 4.63 4.43 3d2iA1 ASP 145 HB2 -0.48 0.19 0.10 -0.04 2.71 2.48 3d2iA1 ASP 145 HB3 -0.37 -0.10 0.10 -0.04 2.70 2.29 3d2iA1 PHE 146 H -0.00 0.60 -0.15 -0.55 8.34 8.24 3d2iA1 PHE 146 HA -0.04 0.24 1.03 -0.75 4.62 5.09 3d2iA1 PHE 146 HB2 -0.05 0.06 0.00 -0.04 3.15 3.12 3d2iA1 PHE 146 HB3 -0.05 -0.03 -0.22 -0.04 3.06 2.72 3d2iA1 PHE 146 HD2 -0.09 0.02 -0.33 -0.04 7.28 6.84 3d2iA1 PHE 146 HE2 -0.45 -0.02 -0.20 -0.04 7.38 6.66 3d2iA1 PHE 146 HZ -1.39 0.02 -0.15 -0.04 7.32 5.76 3d2iA1 ASP 147 H 0.11 0.72 0.31 -0.55 8.40 8.99 3d2iA1 ASP 147 HA 0.03 0.12 0.85 -0.75 4.63 4.87 3d2iA1 ASP 147 HB2 0.03 0.01 0.18 -0.04 2.71 2.90 3d2iA1 ASP 147 HB3 0.01 0.03 -0.05 -0.04 2.70 2.65 3d2iA1 ILE 148 H 0.00 0.18 0.11 -0.55 8.25 7.99 3d2iA1 ILE 148 HA -0.01 0.07 0.58 -0.75 4.18 4.07 3d2iA1 ILE 148 HB -0.08 -0.02 0.13 -0.04 1.89 1.88 3d2iA1 ILE 148 HG12 -0.02 0.08 -0.03 -0.04 1.49 1.47 3d2iA1 ILE 148 HG13 -0.11 -0.04 -0.02 -0.04 1.21 0.99 3d2iA1 ILE 148 HG23 -0.24 0.03 -0.11 -0.04 0.93 0.57 3d2iA1 ILE 148 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 3d2iA1 GLY 149 H 0.02 0.78 0.29 -0.55 8.43 8.98 3d2iA1 GLY 149 HA2 0.01 0.13 0.70 -0.51 4.01 4.34 3d2iA1 GLY 149 HA3 0.01 -0.07 0.34 -0.51 4.01 3.78 3d2iA1 ARG 150 H 0.03 0.08 0.16 -0.55 8.46 8.17 3d2iA1 ARG 150 HA 0.10 0.17 0.55 -0.75 4.34 4.41 3d2iA1 ARG 150 HB2 0.05 0.07 0.12 -0.04 1.90 2.10 3d2iA1 ARG 150 HB3 0.03 -0.03 0.10 -0.04 1.80 1.86 3d2iA1 ARG 150 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 3d2iA1 ARG 150 HG3 0.03 0.03 -0.37 -0.04 1.67 1.33 3d2iA1 ARG 150 HD2 0.03 0.07 -0.00 -0.04 3.22 3.28 3d2iA1 ARG 150 HD3 0.03 -0.03 0.01 -0.04 3.22 3.18 3d2iA1 PRO 151 HA -0.21 0.15 0.78 -0.51 4.44 4.66 3d2iA1 PRO 151 HB2 -0.03 0.00 0.08 -0.04 2.28 2.29 3d2iA1 PRO 151 HB3 -0.18 0.02 0.12 -0.04 2.02 1.94 3d2iA1 PRO 151 HG2 0.08 0.03 0.10 -0.04 2.03 2.19 3d2iA1 PRO 151 HG3 0.24 0.06 0.10 -0.04 2.03 2.38 3d2iA1 PRO 151 HD2 0.07 0.09 0.23 -0.04 3.68 4.03 3d2iA1 PRO 151 HD3 0.14 0.17 0.26 -0.04 3.65 4.18 3d2iA1 LEU 152 H -0.12 0.79 0.41 -0.55 8.37 8.91 3d2iA1 LEU 152 HA 0.03 0.17 0.77 -0.75 4.35 4.56 3d2iA1 LEU 152 HB2 0.01 -0.03 -0.17 -0.04 1.64 1.41 3d2iA1 LEU 152 HB3 0.06 -0.02 0.02 -0.04 1.64 1.65 3d2iA1 LEU 152 HG 0.04 0.01 -0.14 -0.04 1.64 1.51 3d2iA1 LEU 152 HD13 0.12 -0.01 -0.22 -0.04 0.93 0.78 3d2iA1 LEU 152 HD23 0.21 0.02 -0.02 -0.04 0.89 1.06 3d2iA1 GLY 153 H -0.12 0.22 0.15 -0.55 8.43 8.14 3d2iA1 GLY 153 HA2 -0.02 0.05 0.30 -0.51 4.01 3.82 3d2iA1 GLY 153 HA3 -0.03 0.13 0.54 -0.51 4.01 4.14 3d2iA1 LYS 154 H -0.02 0.22 0.18 -0.55 8.42 8.24 3d2iA1 LYS 154 HA -0.04 0.11 1.03 -0.75 4.32 4.66 3d2iA1 LYS 154 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.93 3d2iA1 LYS 154 HB3 -0.00 0.08 -0.01 -0.04 1.79 1.82 3d2iA1 GLY 155 H 0.01 0.43 0.24 -0.55 8.43 8.56 3d2iA1 GLY 155 HA2 0.02 0.17 0.87 -0.51 4.01 4.57 3d2iA1 GLY 155 HA3 0.05 0.00 0.36 -0.51 4.01 3.91 3d2iA1 LYS 156 H 0.08 0.17 0.16 -0.55 8.42 8.28 3d2iA1 LYS 156 HA -0.00 0.11 0.43 -0.75 4.32 4.10 3d2iA1 PHE 157 H 0.28 0.02 -0.11 -0.55 8.34 7.98 3d2iA1 PHE 157 HA 0.05 0.18 0.70 -0.75 4.62 4.80 3d2iA1 PHE 157 HB2 0.02 -0.02 0.03 -0.04 3.15 3.13 3d2iA1 PHE 157 HB3 0.01 -0.04 -0.02 -0.04 3.06 2.97 3d2iA1 PHE 157 HD2 0.04 -0.07 -0.05 -0.04 7.28 7.15 3d2iA1 PHE 157 HE2 0.07 0.04 -0.08 -0.04 7.38 7.37 3d2iA1 PHE 157 HZ 0.05 0.06 -0.04 -0.04 7.32 7.36 3d2iA1 GLY 158 H 0.14 0.12 -0.22 -0.55 8.43 7.92 3d2iA1 GLY 158 HA2 0.19 0.03 0.35 -0.51 4.01 4.07 3d2iA1 GLY 158 HA3 0.12 0.38 0.63 -0.51 4.01 4.63 3d2iA1 ASN 159 H 0.10 0.26 0.30 -0.55 8.53 8.64 3d2iA1 ASN 159 HA -0.06 0.14 1.08 -0.75 4.76 5.17 3d2iA1 ASN 159 HB2 0.05 -0.03 0.14 -0.04 2.88 3.00 3d2iA1 ASN 159 HB3 -0.46 0.10 0.11 -0.04 2.79 2.49 3d2iA1 ASN 159 HD21 0.06 0.01 0.00 -0.04 7.03 7.07 3d2iA1 ASN 159 HD22 0.12 0.01 0.01 -0.04 7.74 7.85 3d2iA1 VAL 160 H -0.20 0.58 0.32 -0.55 8.24 8.40 3d2iA1 VAL 160 HA -0.03 0.21 1.00 -0.75 4.13 4.56 3d2iA1 VAL 160 HB -0.06 -0.09 -0.03 -0.04 2.12 1.91 3d2iA1 VAL 160 HG13 0.02 0.01 -0.23 -0.04 0.97 0.74 3d2iA1 VAL 160 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.73 3d2iA1 TYR 161 H 0.12 0.73 0.30 -0.55 8.29 8.89 3d2iA1 TYR 161 HA 0.01 0.14 1.01 -0.75 4.56 4.97 3d2iA1 TYR 161 HB2 -0.00 -0.02 0.02 -0.04 3.06 3.01 3d2iA1 TYR 161 HB3 -0.00 0.13 -0.12 -0.04 2.98 2.95 3d2iA1 TYR 161 HD2 0.03 0.12 -0.18 -0.04 7.15 7.07 3d2iA1 TYR 161 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.79 3d2iA1 LEU 162 H 0.07 0.71 0.21 -0.55 8.37 8.81 3d2iA1 LEU 162 HA -0.08 0.13 0.80 -0.75 4.35 4.45 3d2iA1 LEU 162 HB2 -0.09 0.03 0.13 -0.04 1.64 1.67 3d2iA1 LEU 162 HB3 -0.04 -0.18 0.20 -0.04 1.64 1.58 3d2iA1 LEU 162 HG -0.19 0.06 -0.08 -0.04 1.64 1.39 3d2iA1 LEU 162 HD13 -0.77 0.04 0.05 -0.04 0.93 0.21 3d2iA1 LEU 162 HD23 -0.14 -0.02 0.01 -0.04 0.89 0.69 3d2iA1 ALA 163 H -0.10 0.78 0.39 -0.55 8.40 8.93 3d2iA1 ALA 163 HA -0.01 0.34 0.92 -0.75 4.34 4.83 3d2iA1 ALA 163 HB3 -0.09 -0.04 -0.27 -0.04 1.41 0.97 3d2iA1 ARG 164 H 0.08 0.40 0.22 -0.55 8.46 8.60 3d2iA1 ARG 164 HA 0.07 0.42 0.96 -0.75 4.34 5.02 3d2iA1 ARG 164 HB2 -0.00 -0.01 -0.18 -0.04 1.90 1.66 3d2iA1 ARG 164 HB3 0.03 -0.09 0.02 -0.04 1.80 1.72 3d2iA1 ARG 164 HG2 0.03 -0.04 -0.34 -0.04 1.67 1.28 3d2iA1 ARG 164 HG3 -0.01 0.08 -0.28 -0.04 1.67 1.41 3d2iA1 ARG 164 HD2 -0.00 0.07 -0.08 -0.04 3.22 3.16 3d2iA1 ARG 164 HD3 -0.01 -0.03 -0.10 -0.04 3.22 3.03 3d2iA1 GLU 165 H 0.16 0.62 0.15 -0.55 8.60 8.99 3d2iA1 GLU 165 HA -0.08 0.19 0.66 -0.75 4.29 4.30 3d2iA1 GLU 165 HB2 0.10 0.09 0.08 -0.04 2.09 2.32 3d2iA1 GLU 165 HB3 0.09 -0.24 0.18 -0.04 1.99 1.98 3d2iA1 GLU 165 HG2 -0.46 0.09 0.02 -0.04 2.34 1.95 3d2iA1 GLU 165 HG3 -0.13 0.05 -0.00 -0.04 2.34 2.22 3d2iA1 ARG 166 H -0.11 0.81 0.40 -0.55 8.46 9.01 3d2iA1 ARG 166 HA -0.00 0.04 0.14 -0.75 4.34 3.77 3d2iA1 ARG 166 HB2 -0.07 0.07 0.16 -0.04 1.90 2.02 3d2iA1 ARG 166 HB3 -0.03 -0.01 -0.03 -0.04 1.80 1.69 3d2iA1 ARG 166 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 3d2iA1 ARG 166 HG3 -0.01 -0.03 -0.07 -0.04 1.67 1.52 3d2iA1 ARG 166 HD2 -0.06 0.11 -0.09 -0.04 3.22 3.14 3d2iA1 ARG 166 HD3 -0.03 -0.06 -0.04 -0.04 3.22 3.05 3d2iA1 GLN 167 H -0.01 0.04 -0.14 -0.55 8.47 7.82 3d2iA1 GLN 167 HA -0.00 0.14 0.54 -0.75 4.36 4.29 3d2iA1 GLN 167 HB2 0.02 -0.06 0.13 -0.04 2.15 2.20 3d2iA1 GLN 167 HB3 0.02 0.04 -0.01 -0.04 2.02 2.02 3d2iA1 GLN 167 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 3d2iA1 GLN 167 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 3d2iA1 GLN 167 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.88 3d2iA1 GLN 167 HE22 -0.03 -0.03 -0.13 -0.04 7.69 7.47 3d2iA1 SER 168 H 0.05 0.02 -0.02 -0.55 8.46 7.97 3d2iA1 SER 168 HA 0.05 0.17 0.40 -0.75 4.49 4.35 3d2iA1 SER 168 HB2 0.11 0.04 0.09 -0.04 3.95 4.16 3d2iA1 SER 168 HB3 0.06 0.01 0.06 -0.04 3.93 4.02 3d2iA1 LYS 169 H 0.05 0.40 -0.35 -0.55 8.42 7.97 3d2iA1 LYS 169 HA 0.04 0.06 0.15 -0.75 4.32 3.81 3d2iA1 LYS 169 HB2 0.03 0.22 0.18 -0.04 1.87 2.26 3d2iA1 LYS 169 HB3 0.01 -0.08 0.19 -0.04 1.79 1.87 3d2iA1 LYS 169 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 3d2iA1 LYS 169 HG3 0.02 0.12 -0.23 -0.04 1.46 1.32 3d2iA1 LYS 169 HD2 0.02 0.03 -0.07 -0.04 1.69 1.62 3d2iA1 LYS 169 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 3d2iA1 LYS 169 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3d2iA1 LYS 169 HE3 0.01 0.07 -0.02 -0.04 2.99 3.00 3d2iA1 PHE 170 H 0.19 -0.02 -0.19 -0.55 8.34 7.76 3d2iA1 PHE 170 HA 0.00 0.12 0.42 -0.75 4.62 4.41 3d2iA1 PHE 170 HB2 -0.01 0.01 0.01 -0.04 3.15 3.12 3d2iA1 PHE 170 HB3 -0.03 -0.11 0.02 -0.04 3.06 2.91 3d2iA1 PHE 170 HD2 -0.03 -0.04 -0.23 -0.04 7.28 6.94 3d2iA1 PHE 170 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.33 3d2iA1 PHE 170 HZ 0.04 -0.02 0.03 -0.04 7.32 7.33 3d2iA1 ILE 171 H -0.65 0.15 0.23 -0.55 8.25 7.43 3d2iA1 ILE 171 HA -0.08 0.27 0.96 -0.75 4.18 4.57 3d2iA1 ILE 171 HB -0.23 -0.05 0.21 -0.04 1.89 1.78 3d2iA1 ILE 171 HG12 -0.12 0.09 -0.02 -0.04 1.49 1.40 3d2iA1 ILE 171 HG13 -0.12 -0.03 0.03 -0.04 1.21 1.06 3d2iA1 ILE 171 HG23 -0.25 -0.01 -0.07 -0.04 0.93 0.56 3d2iA1 ILE 171 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.70 3d2iA1 LEU 172 H -0.04 0.76 0.40 -0.55 8.37 8.94 3d2iA1 LEU 172 HA 0.17 0.06 0.80 -0.75 4.35 4.63 3d2iA1 LEU 172 HB2 0.09 0.18 0.16 -0.04 1.64 2.03 3d2iA1 LEU 172 HB3 0.24 -0.00 -0.21 -0.04 1.64 1.62 3d2iA1 LEU 172 HG -0.06 -0.02 -0.32 -0.04 1.64 1.20 3d2iA1 LEU 172 HD13 -0.45 0.01 -0.25 -0.04 0.93 0.21 3d2iA1 LEU 172 HD23 0.18 0.01 -0.30 -0.04 0.89 0.74 3d2iA1 ALA 173 H 0.10 0.73 0.22 -0.55 8.40 8.91 3d2iA1 ALA 173 HA 0.01 0.21 0.98 -0.75 4.34 4.79 3d2iA1 ALA 173 HB3 0.13 -0.01 -0.12 -0.04 1.41 1.36 3d2iA1 LEU 174 H 0.02 0.80 0.24 -0.55 8.37 8.89 3d2iA1 LEU 174 HA -0.03 0.39 1.04 -0.75 4.35 5.00 3d2iA1 LEU 174 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 3d2iA1 LEU 174 HB3 0.02 -0.03 -0.13 -0.04 1.64 1.46 3d2iA1 LEU 174 HG -0.42 -0.03 -0.33 -0.04 1.64 0.82 3d2iA1 LEU 174 HD13 -0.44 -0.01 -0.20 -0.04 0.93 0.24 3d2iA1 LEU 174 HD23 -0.23 0.04 -0.22 -0.04 0.89 0.44 3d2iA1 LYS 175 H 0.02 0.42 0.20 -0.55 8.42 8.51 3d2iA1 LYS 175 HA 0.04 0.20 0.96 -0.75 4.32 4.76 3d2iA1 LYS 175 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 3d2iA1 LYS 175 HB3 -0.00 -0.08 0.04 -0.04 1.79 1.71 3d2iA1 LYS 175 HG2 0.01 0.10 -0.32 -0.04 1.46 1.21 3d2iA1 LYS 175 HG3 0.01 -0.02 -0.23 -0.04 1.46 1.17 3d2iA1 LYS 175 HD2 -0.01 -0.01 -0.14 -0.04 1.69 1.49 3d2iA1 LYS 175 HD3 -0.02 -0.03 -0.26 -0.04 1.68 1.33 3d2iA1 LYS 175 HE2 0.02 -0.04 -0.18 -0.04 2.99 2.75 3d2iA1 LYS 175 HE3 0.04 0.04 -0.30 -0.04 2.99 2.73 3d2iA1 VAL 176 H 0.07 0.87 0.32 -0.55 8.24 8.96 3d2iA1 VAL 176 HA -0.19 0.16 0.86 -0.75 4.13 4.21 3d2iA1 VAL 176 HB 0.13 -0.06 0.24 -0.04 2.12 2.40 3d2iA1 VAL 176 HG13 -0.38 -0.02 -0.13 -0.04 0.97 0.40 3d2iA1 VAL 176 HG23 0.32 0.03 -0.10 -0.04 0.95 1.15 3d2iA1 LEU 177 H -0.31 0.96 0.41 -0.55 8.37 8.89 3d2iA1 LEU 177 HA 0.00 0.28 0.93 -0.75 4.35 4.80 3d2iA1 LEU 177 HB2 -0.11 -0.05 0.07 -0.04 1.64 1.51 3d2iA1 LEU 177 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 3d2iA1 LEU 177 HG -0.06 -0.02 -0.35 -0.04 1.64 1.17 3d2iA1 LEU 177 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.64 3d2iA1 LEU 177 HD23 0.02 0.01 -0.23 -0.04 0.89 0.65 3d2iA1 PHE 178 H 0.23 0.39 0.28 -0.55 8.34 8.70 3d2iA1 PHE 178 HA -0.05 0.17 1.06 -0.75 4.62 5.04 3d2iA1 PHE 178 HB2 0.00 0.08 0.25 -0.04 3.15 3.44 3d2iA1 PHE 178 HB3 -0.01 -0.12 0.15 -0.04 3.06 3.04 3d2iA1 PHE 178 HD2 0.00 0.07 0.09 -0.04 7.28 7.40 3d2iA1 PHE 178 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 3d2iA1 PHE 178 HZ 0.04 0.02 -0.02 -0.04 7.32 7.32 3d2iA1 LYS 179 H 0.07 0.80 0.35 -0.55 8.42 9.08 3d2iA1 LYS 179 HA 0.03 0.05 0.32 -0.75 4.32 3.96 3d2iA1 THR 180 H 0.12 0.17 -0.01 -0.55 8.28 8.01 3d2iA1 THR 180 HA 0.04 0.12 0.48 -0.75 4.39 4.29 3d2iA1 THR 180 HB 0.02 0.03 0.01 -0.04 4.32 4.34 3d2iA1 THR 180 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 3d2iA1 GLN 181 H 0.11 0.08 -0.24 -0.55 8.47 7.87 3d2iA1 GLN 181 HA 0.00 0.11 0.52 -0.75 4.36 4.24 3d2iA1 GLN 181 HB2 0.15 0.01 0.20 -0.04 2.15 2.46 3d2iA1 GLN 181 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 3d2iA1 GLN 181 HG2 -0.07 -0.06 0.04 -0.04 2.40 2.27 3d2iA1 GLN 181 HG3 -0.05 0.04 0.09 -0.04 2.39 2.42 3d2iA1 GLN 181 HE21 -0.21 0.04 0.03 -0.04 6.97 6.80 3d2iA1 GLN 181 HE22 -0.10 -0.05 0.09 -0.04 7.69 7.59 3d2iA1 LEU 182 H 0.12 0.32 -0.21 -0.55 8.37 8.05 3d2iA1 LEU 182 HA 0.23 0.09 0.43 -0.75 4.35 4.35 3d2iA1 LEU 182 HB2 0.04 0.09 0.10 -0.04 1.64 1.84 3d2iA1 LEU 182 HB3 0.00 -0.10 -0.10 -0.04 1.64 1.40 3d2iA1 LEU 182 HG 0.13 0.14 -0.04 -0.04 1.64 1.83 3d2iA1 LEU 182 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3d2iA1 LEU 182 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.66 3d2iA1 GLU 183 H 0.05 0.51 -0.07 -0.55 8.60 8.54 3d2iA1 GLU 183 HA 0.03 -0.03 0.55 -0.75 4.29 4.09 3d2iA1 GLU 183 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 3d2iA1 GLU 183 HB3 0.02 0.00 0.12 -0.04 1.99 2.10 3d2iA1 GLU 183 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 3d2iA1 GLU 183 HG3 0.03 0.16 0.13 -0.04 2.34 2.62 3d2iA1 LYS 184 H 0.05 0.26 -0.37 -0.55 8.42 7.80 3d2iA1 LYS 184 HA 0.03 0.06 0.47 -0.75 4.32 4.13 3d2iA1 ALA 185 H 0.10 0.29 -0.16 -0.55 8.40 8.08 3d2iA1 ALA 185 HA 0.09 0.17 0.66 -0.75 4.34 4.50 3d2iA1 ALA 185 HB3 0.21 -0.00 0.08 -0.04 1.41 1.66 3d2iA1 GLY 186 H 0.06 0.13 -0.62 -0.55 8.43 7.46 3d2iA1 GLY 186 HA2 0.06 -0.02 0.32 -0.51 4.01 3.85 3d2iA1 GLY 186 HA3 0.08 0.08 0.31 -0.51 4.01 3.98 3d2iA1 VAL 187 H -0.03 0.44 0.05 -0.55 8.24 8.16 3d2iA1 VAL 187 HA -0.44 0.25 0.93 -0.75 4.13 4.11 3d2iA1 VAL 187 HB -0.45 -0.10 0.12 -0.04 2.12 1.65 3d2iA1 VAL 187 HG13 -0.21 0.09 -0.16 -0.04 0.97 0.65 3d2iA1 VAL 187 HG23 -0.13 -0.01 -0.08 -0.04 0.95 0.69 3d2iA1 GLU 188 H -0.07 0.20 -0.05 -0.55 8.60 8.13 3d2iA1 GLU 188 HA -0.10 0.04 0.32 -0.75 4.29 3.80 3d2iA1 HIS 189 H -0.14 0.15 -0.30 -0.55 8.41 7.58 3d2iA1 HIS 189 HA -0.03 0.10 0.49 -0.75 4.63 4.44 3d2iA1 HIS 189 HB2 -0.02 0.06 0.00 -0.04 3.26 3.26 3d2iA1 HIS 189 HB3 -0.02 0.01 0.02 -0.04 3.20 3.17 3d2iA1 HIS 189 HD2 -0.04 0.03 -0.19 -0.04 6.97 6.73 3d2iA1 HIS 189 HE1 -0.00 0.25 0.11 -0.04 7.75 8.07 3d2iA1 GLN 190 H -0.74 0.15 -0.26 -0.55 8.47 7.09 3d2iA1 GLN 190 HA -0.17 0.13 0.48 -0.75 4.36 4.05 3d2iA1 GLN 190 HB2 -0.57 0.04 0.20 -0.04 2.15 1.78 3d2iA1 GLN 190 HB3 -0.51 0.09 0.03 -0.04 2.02 1.59 3d2iA1 GLN 190 HG2 -0.20 0.09 0.07 -0.04 2.40 2.32 3d2iA1 GLN 190 HG3 -0.40 -0.07 0.05 -0.04 2.39 1.92 3d2iA1 GLN 190 HE21 0.05 0.00 -0.02 -0.04 6.97 6.97 3d2iA1 GLN 190 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 3d2iA1 LEU 191 H -0.29 0.43 -0.10 -0.55 8.37 7.86 3d2iA1 LEU 191 HA -0.26 0.04 0.47 -0.75 4.35 3.84 3d2iA1 LEU 191 HB2 -0.25 0.02 0.04 -0.04 1.64 1.41 3d2iA1 LEU 191 HB3 -0.17 0.11 0.03 -0.04 1.64 1.58 3d2iA1 LEU 191 HG -0.29 -0.00 -0.17 -0.04 1.64 1.13 3d2iA1 LEU 191 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.62 3d2iA1 LEU 191 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 3d2iA1 ARG 192 H -0.13 0.33 -0.30 -0.55 8.46 7.81 3d2iA1 ARG 192 HA -0.21 0.02 0.44 -0.75 4.34 3.83 3d2iA1 ARG 192 HB2 -0.00 0.10 0.14 -0.04 1.90 2.09 3d2iA1 ARG 192 HB3 0.01 0.11 0.02 -0.04 1.80 1.89 3d2iA1 ARG 192 HG2 0.04 -0.01 0.06 -0.04 1.67 1.71 3d2iA1 ARG 192 HG3 0.13 -0.03 0.02 -0.04 1.67 1.74 3d2iA1 ARG 192 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.20 3d2iA1 ARG 192 HD3 0.05 0.03 -0.04 -0.04 3.22 3.22 3d2iA1 ARG 193 H -0.08 0.32 -0.35 -0.55 8.46 7.79 3d2iA1 ARG 193 HA 0.00 0.03 0.59 -0.75 4.34 4.21 3d2iA1 ARG 193 HB2 0.02 0.07 0.13 -0.04 1.90 2.08 3d2iA1 ARG 193 HB3 -0.05 0.17 0.16 -0.04 1.80 2.04 3d2iA1 GLU 194 H -0.14 0.52 -0.09 -0.55 8.60 8.35 3d2iA1 GLU 194 HA -0.05 0.13 0.44 -0.75 4.29 4.06 3d2iA1 GLU 194 HB2 -0.14 0.14 0.01 -0.04 2.09 2.05 3d2iA1 GLU 194 HB3 -0.17 0.05 0.11 -0.04 1.99 1.94 3d2iA1 GLU 194 HG2 -0.03 0.02 -0.27 -0.04 2.34 2.01 3d2iA1 GLU 194 HG3 0.06 -0.07 -0.29 -0.04 2.34 2.00 3d2iA1 VAL 195 H -0.20 0.49 -0.17 -0.55 8.24 7.81 3d2iA1 VAL 195 HA -0.12 0.01 0.32 -0.75 4.13 3.59 3d2iA1 VAL 195 HB -0.29 0.09 0.06 -0.04 2.12 1.94 3d2iA1 VAL 195 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.76 3d2iA1 VAL 195 HG23 -0.66 0.05 -0.04 -0.04 0.95 0.25 3d2iA1 GLU 196 H -0.06 0.35 -0.36 -0.55 8.60 7.98 3d2iA1 GLU 196 HA -0.03 0.02 0.41 -0.75 4.29 3.94 3d2iA1 ILE 197 H -0.01 0.64 -0.11 -0.55 8.25 8.21 3d2iA1 ILE 197 HA 0.08 0.02 0.43 -0.75 4.18 3.95 3d2iA1 ILE 197 HB -0.07 0.10 0.17 -0.04 1.89 2.05 3d2iA1 ILE 197 HG12 -0.08 -0.04 -0.03 -0.04 1.49 1.30 3d2iA1 ILE 197 HG13 0.05 0.03 0.03 -0.04 1.21 1.27 3d2iA1 ILE 197 HG23 -0.19 -0.03 -0.14 -0.04 0.93 0.53 3d2iA1 ILE 197 HD13 -0.08 -0.02 -0.18 -0.04 0.88 0.56 3d2iA1 GLN 198 H -0.11 0.54 -0.22 -0.55 8.47 8.14 3d2iA1 GLN 198 HA -0.22 0.02 0.50 -0.75 4.36 3.91 3d2iA1 GLN 198 HB2 -0.11 0.09 0.11 -0.04 2.15 2.20 3d2iA1 GLN 198 HB3 -0.12 -0.05 0.15 -0.04 2.02 1.96 3d2iA1 GLN 198 HG2 -0.36 -0.01 -0.05 -0.04 2.40 1.94 3d2iA1 GLN 198 HG3 -0.06 -0.13 -0.04 -0.04 2.39 2.12 3d2iA1 GLN 198 HE21 0.14 0.35 -0.01 -0.04 6.97 7.41 3d2iA1 GLN 198 HE22 0.14 -0.19 -0.05 -0.04 7.69 7.54 3d2iA1 SER 199 H -0.10 0.33 -0.38 -0.55 8.46 7.76 3d2iA1 SER 199 HA -0.07 0.11 0.61 -0.75 4.49 4.39 3d2iA1 SER 199 HB2 -0.14 -0.09 0.12 -0.04 3.95 3.79 3d2iA1 SER 199 HB3 -0.08 0.04 0.10 -0.04 3.93 3.95 3d2iA1 HIS 200 H -0.01 0.21 -0.34 -0.55 8.41 7.73 3d2iA1 HIS 200 HA 0.03 0.14 0.82 -0.75 4.63 4.86 3d2iA1 HIS 200 HB2 0.00 0.12 0.11 -0.04 3.26 3.46 3d2iA1 HIS 200 HB3 0.02 -0.07 0.01 -0.04 3.20 3.12 3d2iA1 HIS 200 HD2 0.02 -0.02 0.01 -0.04 6.97 6.94 3d2iA1 HIS 200 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.64 3d2iA1 LEU 201 H 0.03 0.18 0.00 -0.55 8.37 8.04 3d2iA1 LEU 201 HA 0.30 0.03 0.44 -0.75 4.35 4.37 3d2iA1 LEU 201 HB2 -0.07 0.01 0.08 -0.04 1.64 1.62 3d2iA1 LEU 201 HB3 0.21 -0.07 -0.08 -0.04 1.64 1.67 3d2iA1 LEU 201 HG -0.05 0.25 0.10 -0.04 1.64 1.89 3d2iA1 LEU 201 HD13 -0.39 -0.03 -0.10 -0.04 0.93 0.36 3d2iA1 LEU 201 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 3d2iA1 ARG 202 H 0.33 0.20 0.12 -0.55 8.46 8.56 3d2iA1 ARG 202 HA -0.02 0.13 0.66 -0.75 4.34 4.36 3d2iA1 ARG 202 HB2 0.06 -0.03 0.12 -0.04 1.90 2.01 3d2iA1 ARG 202 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.69 3d2iA1 ARG 202 HG2 0.08 0.12 -0.69 -0.04 1.67 1.14 3d2iA1 ARG 202 HG3 0.06 -0.05 -0.10 -0.04 1.67 1.54 3d2iA1 ARG 202 HD2 0.02 -0.12 -0.01 -0.04 3.22 3.07 3d2iA1 ARG 202 HD3 -0.00 0.15 0.09 -0.04 3.22 3.42 3d2iA1 HIS 203 H -0.06 0.38 0.08 -0.55 8.41 8.26 3d2iA1 HIS 203 HA -0.29 0.15 0.56 -0.75 4.63 4.30 3d2iA1 HIS 203 HB2 -0.98 0.13 -0.24 -0.04 3.26 2.12 3d2iA1 HIS 203 HB3 -0.22 -0.03 -0.08 -0.04 3.20 2.83 3d2iA1 HIS 203 HD2 -0.44 0.09 0.07 -0.04 6.97 6.65 3d2iA1 HIS 203 HE1 -0.02 0.00 -0.10 -0.04 7.75 7.59 3d2iA1 PRO 204 HA -0.07 0.11 0.45 -0.51 4.44 4.42 3d2iA1 PRO 204 HB2 -0.11 0.03 -0.03 -0.04 2.28 2.14 3d2iA1 PRO 204 HB3 -0.12 0.03 0.10 -0.04 2.02 1.99 3d2iA1 PRO 204 HG2 -0.46 0.02 0.06 -0.04 2.03 1.60 3d2iA1 PRO 204 HG3 -0.29 0.07 0.06 -0.04 2.03 1.83 3d2iA1 PRO 204 HD2 -1.30 0.13 0.23 -0.04 3.68 2.69 3d2iA1 PRO 204 HD3 -0.35 0.17 0.13 -0.04 3.65 3.55 3d2iA1 ASN 205 H 0.20 0.07 -0.30 -0.55 8.53 7.95 3d2iA1 ASN 205 HA 0.06 0.30 0.88 -0.75 4.76 5.25 3d2iA1 ASN 205 HB2 0.30 -0.08 0.09 -0.04 2.88 3.15 3d2iA1 ASN 205 HB3 0.10 0.05 0.22 -0.04 2.79 3.12 3d2iA1 ASN 205 HD21 0.04 -0.10 -0.03 -0.04 7.03 6.90 3d2iA1 ASN 205 HD22 0.05 0.37 0.04 -0.04 7.74 8.17 3d2iA1 ILE 206 H 0.09 0.49 -0.43 -0.55 8.25 7.85 3d2iA1 ILE 206 HA 0.12 0.10 0.83 -0.75 4.18 4.48 3d2iA1 ILE 206 HB 0.07 0.00 0.02 -0.04 1.89 1.94 3d2iA1 ILE 206 HG12 0.17 0.04 -0.10 -0.04 1.49 1.56 3d2iA1 ILE 206 HG13 0.10 -0.20 -0.37 -0.04 1.21 0.71 3d2iA1 ILE 206 HG23 0.18 0.04 -0.21 -0.04 0.93 0.90 3d2iA1 ILE 206 HD13 0.14 0.02 -0.12 -0.04 0.88 0.88 3d2iA1 LEU 207 H 0.09 0.53 -0.03 -0.55 8.37 8.41 3d2iA1 LEU 207 HA 0.02 -0.03 0.35 -0.75 4.35 3.94 3d2iA1 LEU 207 HB2 0.04 0.01 -0.20 -0.04 1.64 1.45 3d2iA1 LEU 207 HB3 0.07 -0.07 -0.00 -0.04 1.64 1.60 3d2iA1 LEU 207 HG 0.02 0.04 -0.09 -0.04 1.64 1.57 3d2iA1 LEU 207 HD13 0.01 0.01 -0.27 -0.04 0.93 0.64 3d2iA1 LEU 207 HD23 0.04 0.06 -0.08 -0.04 0.89 0.87 3d2iA1 ARG 208 H -0.05 0.04 0.20 -0.55 8.46 8.10 3d2iA1 ARG 208 HA -0.16 0.18 0.40 -0.75 4.34 4.01 3d2iA1 ARG 208 HB2 -0.37 -0.15 0.15 -0.04 1.90 1.50 3d2iA1 ARG 208 HB3 -0.82 0.05 -0.06 -0.04 1.80 0.93 3d2iA1 ARG 208 HG2 -0.08 0.07 0.10 -0.04 1.67 1.73 3d2iA1 ARG 208 HG3 -0.08 -0.06 0.04 -0.04 1.67 1.53 3d2iA1 ARG 208 HD2 -0.09 0.10 0.04 -0.04 3.22 3.23 3d2iA1 ARG 208 HD3 -0.05 -0.06 0.03 -0.04 3.22 3.10 3d2iA1 LEU 209 H -0.18 0.37 0.18 -0.55 8.37 8.19 3d2iA1 LEU 209 HA -0.09 0.13 0.84 -0.75 4.35 4.47 3d2iA1 LEU 209 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.58 3d2iA1 LEU 209 HB3 -0.07 0.07 0.12 -0.04 1.64 1.71 3d2iA1 LEU 209 HG -0.00 -0.00 -0.03 -0.04 1.64 1.57 3d2iA1 LEU 209 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 3d2iA1 LEU 209 HD23 0.01 -0.04 -0.15 -0.04 0.89 0.67 3d2iA1 TYR 210 H 0.07 0.64 0.22 -0.55 8.29 8.67 3d2iA1 TYR 210 HA 0.05 0.14 0.36 -0.75 4.56 4.36 3d2iA1 TYR 210 HB2 0.01 -0.00 0.00 -0.04 3.06 3.03 3d2iA1 TYR 210 HB3 0.07 -0.02 -0.00 -0.04 2.98 2.99 3d2iA1 TYR 210 HD2 0.02 0.05 -0.22 -0.04 7.15 6.95 3d2iA1 TYR 210 HE2 0.06 -0.01 -0.14 -0.04 6.85 6.72 3d2iA1 GLY 211 H 0.17 0.21 0.06 -0.55 8.43 8.33 3d2iA1 GLY 211 HA2 0.22 0.08 0.30 -0.51 4.01 4.11 3d2iA1 GLY 211 HA3 0.31 0.14 0.52 -0.51 4.01 4.46 3d2iA1 TYR 212 H 0.51 0.29 0.21 -0.55 8.29 8.75 3d2iA1 TYR 212 HA 0.20 0.14 0.85 -0.75 4.56 4.99 3d2iA1 TYR 212 HB2 0.03 0.12 0.11 -0.04 3.06 3.28 3d2iA1 TYR 212 HB3 0.06 -0.03 -0.21 -0.04 2.98 2.76 3d2iA1 TYR 212 HD2 0.06 -0.05 -0.06 -0.04 7.15 7.05 3d2iA1 TYR 212 HE2 0.03 0.00 -0.09 -0.04 6.85 6.75 3d2iA1 PHE 213 H -0.01 0.56 0.35 -0.55 8.34 8.68 3d2iA1 PHE 213 HA -0.09 0.14 0.61 -0.75 4.62 4.53 3d2iA1 PHE 213 HB2 0.06 0.12 0.13 -0.04 3.15 3.41 3d2iA1 PHE 213 HB3 0.16 0.06 -0.11 -0.04 3.06 3.14 3d2iA1 PHE 213 HD2 0.18 0.03 -0.27 -0.04 7.28 7.17 3d2iA1 PHE 213 HE2 -0.12 -0.06 -0.24 -0.04 7.38 6.92 3d2iA1 PHE 213 HZ -0.12 0.03 -0.27 -0.04 7.32 6.92 3d2iA1 HIS 214 H -0.02 0.34 0.23 -0.55 8.41 8.42 3d2iA1 HIS 214 HA 0.05 0.15 0.88 -0.75 4.63 4.96 3d2iA1 HIS 214 HB2 -0.01 -0.00 0.06 -0.04 3.26 3.27 3d2iA1 HIS 214 HB3 -0.06 -0.03 -0.08 -0.04 3.20 2.99 3d2iA1 HIS 214 HD2 -0.15 -0.02 -0.07 -0.04 6.97 6.69 3d2iA1 HIS 214 HE1 0.02 0.03 -0.08 -0.04 7.75 7.67 3d2iA1 ASP 215 H 0.19 0.15 0.22 -0.55 8.40 8.40 3d2iA1 ASP 215 HA 0.05 0.29 1.04 -0.75 4.63 5.26 3d2iA1 ASP 215 HB2 0.11 0.06 0.08 -0.04 2.71 2.92 3d2iA1 ASP 215 HB3 0.17 0.04 0.07 -0.04 2.70 2.94 3d2iA1 ALA 216 H 0.11 -0.27 0.29 -0.55 8.40 7.99 3d2iA1 ALA 216 HA 0.12 0.24 0.74 -0.75 4.34 4.68 3d2iA1 ALA 216 HB3 0.07 0.03 0.01 -0.04 1.41 1.48 3d2iA1 THR 217 H 0.07 -0.12 0.31 -0.55 8.28 7.99 3d2iA1 THR 217 HA 0.07 0.26 0.97 -0.75 4.39 4.94 3d2iA1 THR 217 HB 0.09 0.09 -0.01 -0.04 4.32 4.45 3d2iA1 THR 217 HG23 0.09 0.01 0.04 -0.04 1.22 1.32 3d2iA1 ARG 218 H -0.02 -0.11 0.27 -0.55 8.46 8.05 3d2iA1 ARG 218 HA -0.27 0.16 1.22 -0.75 4.34 4.69 3d2iA1 ARG 218 HB2 -0.33 -0.12 0.08 -0.04 1.90 1.49 3d2iA1 ARG 218 HB3 -0.90 0.15 0.01 -0.04 1.80 1.02 3d2iA1 ARG 218 HG2 -1.26 0.08 -0.09 -0.04 1.67 0.36 3d2iA1 ARG 218 HG3 -0.29 -0.12 -0.33 -0.04 1.67 0.89 3d2iA1 ARG 218 HD2 -0.43 0.05 -0.07 -0.04 3.22 2.73 3d2iA1 ARG 218 HD3 -0.53 0.04 -0.06 -0.04 3.22 2.63 3d2iA1 VAL 219 H -0.36 0.99 0.38 -0.55 8.24 8.69 3d2iA1 VAL 219 HA -0.18 0.20 1.04 -0.75 4.13 4.43 3d2iA1 VAL 219 HB -0.09 -0.05 -0.01 -0.04 2.12 1.93 3d2iA1 VAL 219 HG13 0.13 0.02 -0.16 -0.04 0.97 0.92 3d2iA1 VAL 219 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.61 3d2iA1 TYR 220 H -0.23 0.84 0.37 -0.55 8.29 8.72 3d2iA1 TYR 220 HA -0.21 0.36 1.08 -0.75 4.56 5.03 3d2iA1 TYR 220 HB2 -1.64 -0.03 0.05 -0.04 3.06 1.40 3d2iA1 TYR 220 HB3 -0.50 0.04 -0.11 -0.04 2.98 2.36 3d2iA1 TYR 220 HD2 -0.38 0.09 -0.19 -0.04 7.15 6.63 3d2iA1 TYR 220 HE2 -0.06 -0.03 -0.10 -0.04 6.85 6.61 3d2iA1 LEU 221 H -0.01 0.57 0.30 -0.55 8.37 8.68 3d2iA1 LEU 221 HA 0.10 0.18 0.98 -0.75 4.35 4.86 3d2iA1 LEU 221 HB2 0.00 -0.11 0.15 -0.04 1.64 1.65 3d2iA1 LEU 221 HB3 0.02 0.07 -0.03 -0.04 1.64 1.65 3d2iA1 LEU 221 HG -0.02 -0.02 -0.15 -0.04 1.64 1.40 3d2iA1 LEU 221 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 3d2iA1 LEU 221 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.69 3d2iA1 ILE 222 H 0.14 0.63 0.31 -0.55 8.25 8.77 3d2iA1 ILE 222 HA -0.05 0.12 0.73 -0.75 4.18 4.23 3d2iA1 ILE 222 HB 0.14 0.02 0.10 -0.04 1.89 2.10 3d2iA1 ILE 222 HG12 -0.24 -0.01 -0.16 -0.04 1.49 1.04 3d2iA1 ILE 222 HG13 0.19 -0.06 -0.24 -0.04 1.21 1.06 3d2iA1 ILE 222 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 3d2iA1 ILE 222 HD13 0.09 -0.01 -0.26 -0.04 0.88 0.67 3d2iA1 LEU 223 H 0.05 0.71 0.39 -0.55 8.37 8.98 3d2iA1 LEU 223 HA 0.08 0.19 0.99 -0.75 4.35 4.86 3d2iA1 LEU 223 HB2 0.06 0.03 -0.01 -0.04 1.64 1.68 3d2iA1 LEU 223 HB3 0.07 0.14 -0.03 -0.04 1.64 1.78 3d2iA1 LEU 223 HG 0.04 -0.09 -0.44 -0.04 1.64 1.10 3d2iA1 LEU 223 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.76 3d2iA1 LEU 223 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3d2iA1 GLU 224 H 0.04 0.61 0.23 -0.55 8.60 8.92 3d2iA1 GLU 224 HA 0.38 0.04 0.65 -0.75 4.29 4.61 3d2iA1 GLU 224 HB2 0.02 0.01 0.20 -0.04 2.09 2.28 3d2iA1 GLU 224 HB3 0.05 -0.05 0.10 -0.04 1.99 2.05 3d2iA1 GLU 224 HG2 0.13 0.15 -0.08 -0.04 2.34 2.50 3d2iA1 GLU 224 HG3 0.23 0.01 0.09 -0.04 2.34 2.63 3d2iA1 TYR 225 H 0.28 0.19 0.19 -0.55 8.29 8.40 3d2iA1 TYR 225 HA 0.04 0.07 0.53 -0.75 4.56 4.45 3d2iA1 TYR 225 HB2 0.03 -0.04 -0.29 -0.04 3.06 2.72 3d2iA1 TYR 225 HB3 0.02 0.07 0.03 -0.04 2.98 3.06 3d2iA1 TYR 225 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 3d2iA1 TYR 225 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.74 3d2iA1 ALA 226 H -0.11 0.17 0.02 -0.55 8.40 7.93 3d2iA1 ALA 226 HA -0.25 0.14 0.81 -0.75 4.34 4.29 3d2iA1 ALA 226 HB3 -0.09 0.03 -0.12 -0.04 1.41 1.20 3d2iA1 PRO 227 HA -0.66 0.04 0.20 -0.51 4.44 3.50 3d2iA1 PRO 227 HB2 -0.13 0.09 -0.06 -0.04 2.28 2.14 3d2iA1 PRO 227 HB3 -0.08 0.03 0.06 -0.04 2.02 2.00 3d2iA1 PRO 227 HG2 -0.13 -0.07 0.12 -0.04 2.03 1.91 3d2iA1 PRO 227 HG3 -0.32 0.06 0.02 -0.04 2.03 1.76 3d2iA1 PRO 227 HD2 -0.21 -0.05 0.17 -0.04 3.68 3.55 3d2iA1 PRO 227 HD3 -0.35 0.41 0.23 -0.04 3.65 3.90 3d2iA1 LEU 228 H -0.14 0.45 -0.28 -0.55 8.37 7.86 3d2iA1 LEU 228 HA -0.03 0.13 0.69 -0.75 4.35 4.38 3d2iA1 LEU 228 HB2 -0.05 0.10 -0.16 -0.04 1.64 1.49 3d2iA1 LEU 228 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.63 3d2iA1 LEU 228 HG -0.02 -0.01 -0.04 -0.04 1.64 1.53 3d2iA1 LEU 228 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.68 3d2iA1 LEU 228 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 3d2iA1 GLY 229 H -0.08 0.34 -0.36 -0.55 8.43 7.79 3d2iA1 GLY 229 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 3d2iA1 GLY 229 HA3 0.02 0.00 0.30 -0.51 4.01 3.82 3d2iA1 THR 230 H 0.04 0.07 0.23 -0.55 8.28 8.08 3d2iA1 THR 230 HA 0.01 0.25 0.89 -0.75 4.39 4.79 3d2iA1 THR 230 HB 0.08 0.10 0.25 -0.04 4.32 4.71 3d2iA1 THR 230 HG23 0.03 0.03 0.05 -0.04 1.22 1.29 3d2iA1 VAL 231 H 0.02 0.88 0.38 -0.55 8.24 8.97 3d2iA1 VAL 231 HA 0.03 0.10 0.54 -0.75 4.13 4.04 3d2iA1 VAL 231 HB 0.06 0.08 0.16 -0.04 2.12 2.37 3d2iA1 VAL 231 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.91 3d2iA1 VAL 231 HG23 -0.26 0.03 -0.20 -0.04 0.95 0.48 3d2iA1 TYR 232 H 0.19 0.35 -0.06 -0.55 8.29 8.22 3d2iA1 TYR 232 HA 0.07 0.08 0.36 -0.75 4.56 4.32 3d2iA1 TYR 232 HB2 0.02 -0.12 -0.39 -0.04 3.06 2.54 3d2iA1 TYR 232 HB3 0.03 0.00 -0.03 -0.04 2.98 2.94 3d2iA1 TYR 232 HD2 0.04 -0.04 -0.15 -0.04 7.15 6.95 3d2iA1 TYR 232 HE2 0.04 0.02 -0.03 -0.04 6.85 6.84 3d2iA1 ARG 233 H 0.18 0.09 -0.37 -0.55 8.46 7.82 3d2iA1 ARG 233 HA 0.04 0.08 0.47 -0.75 4.34 4.19 3d2iA1 ARG 233 HB2 0.15 -0.06 0.10 -0.04 1.90 2.04 3d2iA1 ARG 233 HB3 0.08 0.16 0.11 -0.04 1.80 2.11 3d2iA1 ARG 233 HG2 0.07 0.02 0.00 -0.04 1.67 1.72 3d2iA1 ARG 233 HG3 0.05 0.03 -0.11 -0.04 1.67 1.60 3d2iA1 ARG 233 HD2 0.10 -0.03 0.05 -0.04 3.22 3.30 3d2iA1 ARG 233 HD3 0.09 0.00 0.01 -0.04 3.22 3.29 3d2iA1 GLU 234 H 0.09 0.39 -0.11 -0.55 8.60 8.42 3d2iA1 GLU 234 HA 0.09 0.04 0.42 -0.75 4.29 4.08 3d2iA1 GLU 234 HB2 0.10 0.05 0.16 -0.04 2.09 2.36 3d2iA1 GLU 234 HB3 0.26 0.00 -0.10 -0.04 1.99 2.11 3d2iA1 GLU 234 HG2 0.05 -0.04 0.04 -0.04 2.34 2.35 3d2iA1 GLU 234 HG3 0.03 0.12 0.00 -0.04 2.34 2.44 3d2iA1 LEU 235 H 0.08 0.44 -0.43 -0.55 8.37 7.92 3d2iA1 LEU 235 HA -0.21 0.05 0.28 -0.75 4.35 3.72 3d2iA1 LEU 235 HB2 -0.03 0.07 0.03 -0.04 1.64 1.67 3d2iA1 LEU 235 HB3 -0.16 0.05 0.03 -0.04 1.64 1.51 3d2iA1 LEU 235 HG -0.18 0.14 -0.09 -0.04 1.64 1.46 3d2iA1 LEU 235 HD13 -0.89 0.01 -0.11 -0.04 0.93 -0.10 3d2iA1 LEU 235 HD23 0.07 -0.04 -0.18 -0.04 0.89 0.70 3d2iA1 GLN 236 H -0.15 0.33 -0.15 -0.55 8.47 7.95 3d2iA1 GLN 236 HA -0.11 0.09 0.55 -0.75 4.36 4.14 3d2iA1 GLN 236 HB2 -0.13 0.06 0.20 -0.04 2.15 2.24 3d2iA1 GLN 236 HB3 -0.07 -0.04 -0.00 -0.04 2.02 1.87 3d2iA1 GLN 236 HG2 -0.16 0.00 0.07 -0.04 2.40 2.27 3d2iA1 GLN 236 HG3 -0.49 0.05 0.07 -0.04 2.39 1.98 3d2iA1 GLN 236 HE21 0.14 -0.05 -0.00 -0.04 6.97 7.02 3d2iA1 GLN 236 HE22 -0.07 0.01 0.01 -0.04 7.69 7.61 3d2iA1 LYS 237 H -0.00 0.45 -0.21 -0.55 8.42 8.11 3d2iA1 LYS 237 HA 0.01 0.01 0.43 -0.75 4.32 4.02 3d2iA1 LYS 237 HB2 0.03 0.08 0.10 -0.04 1.87 2.04 3d2iA1 LYS 237 HB3 0.05 0.08 0.07 -0.04 1.79 1.94 3d2iA1 LYS 237 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 3d2iA1 LYS 237 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 3d2iA1 LYS 237 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 3d2iA1 LYS 237 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 3d2iA1 LYS 237 HE2 0.03 0.05 -0.06 -0.04 2.99 2.97 3d2iA1 LYS 237 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 3d2iA1 LEU 238 H 0.05 0.39 -0.28 -0.55 8.37 7.98 3d2iA1 LEU 238 HA 0.03 0.13 0.81 -0.75 4.35 4.56 3d2iA1 LEU 238 HB2 0.23 0.08 -0.04 -0.04 1.64 1.88 3d2iA1 LEU 238 HB3 0.13 0.04 0.16 -0.04 1.64 1.92 3d2iA1 LEU 238 HG 0.11 -0.01 -0.08 -0.04 1.64 1.62 3d2iA1 LEU 238 HD13 0.16 -0.03 -0.03 -0.04 0.93 0.99 3d2iA1 LEU 238 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 3d2iA1 SER 239 H -0.03 0.20 -0.42 -0.55 8.46 7.66 3d2iA1 SER 239 HA -0.06 0.02 0.44 -0.75 4.49 4.13 3d2iA1 SER 239 HB2 -0.04 0.13 0.14 -0.04 3.95 4.13 3d2iA1 SER 239 HB3 -0.05 -0.04 0.05 -0.04 3.93 3.86 3d2iA1 ARG 240 H -0.04 0.66 0.17 -0.55 8.46 8.69 3d2iA1 ARG 240 HA -0.24 0.12 0.49 -0.75 4.34 3.95 3d2iA1 ARG 240 HB2 0.00 0.13 -0.17 -0.04 1.90 1.82 3d2iA1 ARG 240 HB3 -0.03 0.04 -0.44 -0.04 1.80 1.33 3d2iA1 ARG 240 HG2 -0.08 -0.07 -0.00 -0.04 1.67 1.48 3d2iA1 ARG 240 HG3 -0.04 -0.05 -0.22 -0.04 1.67 1.32 3d2iA1 ARG 240 HD2 -0.39 -0.17 -0.02 -0.04 3.22 2.60 3d2iA1 ARG 240 HD3 -0.08 0.34 0.06 -0.04 3.22 3.49 3d2iA1 PHE 241 H -0.08 0.89 0.29 -0.55 8.34 8.90 3d2iA1 PHE 241 HA -0.01 0.11 0.85 -0.75 4.62 4.82 3d2iA1 PHE 241 HB2 0.05 0.01 -0.04 -0.04 3.15 3.12 3d2iA1 PHE 241 HB3 -0.04 -0.16 0.04 -0.04 3.06 2.86 3d2iA1 PHE 241 HD2 -0.24 0.02 -0.18 -0.04 7.28 6.84 3d2iA1 PHE 241 HE2 -0.42 0.04 -0.25 -0.04 7.38 6.71 3d2iA1 PHE 241 HZ -0.07 -0.01 -0.20 -0.04 7.32 7.00 3d2iA1 ASP 242 H 0.11 0.07 0.17 -0.55 8.40 8.20 3d2iA1 ASP 242 HA 0.10 0.25 0.72 -0.75 4.63 4.94 3d2iA1 ASP 242 HB2 0.02 -0.07 0.22 -0.04 2.71 2.84 3d2iA1 ASP 242 HB3 0.02 0.15 0.15 -0.04 2.70 2.99 3d2iA1 GLU 243 H 0.10 0.21 0.18 -0.55 8.60 8.54 3d2iA1 GLU 243 HA 0.29 0.11 0.38 -0.75 4.29 4.32 3d2iA1 GLU 243 HB2 0.04 0.03 0.12 -0.04 2.09 2.24 3d2iA1 GLU 243 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 3d2iA1 GLU 243 HG2 0.50 0.04 0.06 -0.04 2.34 2.90 3d2iA1 GLU 243 HG3 0.22 0.04 0.14 -0.04 2.34 2.70 3d2iA1 GLN 244 H -0.05 0.04 -0.15 -0.55 8.47 7.76 3d2iA1 GLN 244 HA -0.19 0.37 0.50 -0.75 4.36 4.28 3d2iA1 GLN 244 HB2 -0.09 -0.11 0.09 -0.04 2.15 2.00 3d2iA1 GLN 244 HB3 -0.13 0.07 -0.01 -0.04 2.02 1.91 3d2iA1 GLN 244 HG2 -0.09 0.02 0.04 -0.04 2.40 2.33 3d2iA1 GLN 244 HG3 -0.13 0.21 0.08 -0.04 2.39 2.51 3d2iA1 GLN 244 HE21 -0.02 -0.01 0.08 -0.04 6.97 6.97 3d2iA1 GLN 244 HE22 -0.05 0.02 0.07 -0.04 7.69 7.69 3d2iA1 ARG 245 H -0.11 0.06 -0.23 -0.55 8.46 7.62 3d2iA1 ARG 245 HA -0.39 0.12 0.50 -0.75 4.34 3.81 3d2iA1 ARG 245 HB2 -0.26 -0.02 0.08 -0.04 1.90 1.66 3d2iA1 ARG 245 HB3 -0.23 0.05 0.06 -0.04 1.80 1.65 3d2iA1 ARG 245 HG2 -1.20 -0.03 -0.07 -0.04 1.67 0.33 3d2iA1 ARG 245 HG3 -0.63 0.03 0.03 -0.04 1.67 1.06 3d2iA1 ARG 245 HD2 -0.97 -0.01 -0.03 -0.04 3.22 2.17 3d2iA1 ARG 245 HD3 -1.07 0.03 -0.06 -0.04 3.22 2.08 3d2iA1 THR 246 H 0.02 0.45 -0.21 -0.55 8.28 8.00 3d2iA1 THR 246 HA 0.24 0.04 0.33 -0.75 4.39 4.24 3d2iA1 THR 246 HB 0.38 -0.01 0.07 -0.04 4.32 4.72 3d2iA1 THR 246 HG23 0.58 -0.00 -0.12 -0.04 1.22 1.63 3d2iA1 ALA 247 H -0.07 0.61 -0.14 -0.55 8.40 8.25 3d2iA1 ALA 247 HA 0.10 -0.02 0.34 -0.75 4.34 4.00 3d2iA1 ALA 247 HB3 -0.45 0.07 -0.04 -0.04 1.41 0.94 3d2iA1 THR 248 H -0.15 0.39 -0.42 -0.55 8.28 7.55 3d2iA1 THR 248 HA -0.06 -0.04 0.51 -0.75 4.39 4.04 3d2iA1 THR 248 HB -0.35 0.15 0.15 -0.04 4.32 4.23 3d2iA1 THR 248 HG23 -0.12 -0.03 0.01 -0.04 1.22 1.04 3d2iA1 TYR 249 H -0.12 0.58 -0.10 -0.55 8.29 8.10 3d2iA1 TYR 249 HA 0.01 -0.03 0.46 -0.75 4.56 4.24 3d2iA1 TYR 249 HB2 0.04 0.17 0.16 -0.04 3.06 3.39 3d2iA1 TYR 249 HB3 0.20 -0.07 -0.05 -0.04 2.98 3.02 3d2iA1 TYR 249 HD2 -0.43 -0.08 -0.05 -0.04 7.15 6.56 3d2iA1 TYR 249 HE2 -0.77 0.07 -0.08 -0.04 6.85 6.02 3d2iA1 ILE 250 H 0.26 0.59 -0.15 -0.55 8.25 8.41 3d2iA1 ILE 250 HA 0.20 0.01 0.45 -0.75 4.18 4.08 3d2iA1 ILE 250 HB 0.21 0.09 0.07 -0.04 1.89 2.23 3d2iA1 ILE 250 HG12 0.40 0.25 -0.02 -0.04 1.49 2.08 3d2iA1 ILE 250 HG13 0.30 -0.04 -0.08 -0.04 1.21 1.35 3d2iA1 ILE 250 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.87 3d2iA1 ILE 250 HD13 0.15 -0.02 -0.08 -0.04 0.88 0.90 3d2iA1 THR 251 H 0.09 0.64 -0.13 -0.55 8.28 8.33 3d2iA1 THR 251 HA 0.07 0.01 0.47 -0.75 4.39 4.19 3d2iA1 THR 251 HB 0.02 0.08 0.24 -0.04 4.32 4.62 3d2iA1 THR 251 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.10 3d2iA1 GLU 252 H 0.09 0.66 -0.03 -0.55 8.60 8.77 3d2iA1 GLU 252 HA 0.08 0.01 0.46 -0.75 4.29 4.08 3d2iA1 GLU 252 HB2 0.13 0.07 0.18 -0.04 2.09 2.43 3d2iA1 GLU 252 HB3 0.09 0.04 0.10 -0.04 1.99 2.17 3d2iA1 GLU 252 HG2 0.05 -0.03 0.05 -0.04 2.34 2.36 3d2iA1 GLU 252 HG3 0.04 0.11 0.11 -0.04 2.34 2.56 3d2iA1 LEU 253 H 0.11 0.51 -0.26 -0.55 8.37 8.18 3d2iA1 LEU 253 HA 0.03 0.04 0.50 -0.75 4.35 4.17 3d2iA1 LEU 253 HB2 0.11 0.33 0.19 -0.04 1.64 2.23 3d2iA1 LEU 253 HB3 0.05 0.02 0.04 -0.04 1.64 1.72 3d2iA1 LEU 253 HG 0.02 -0.00 -0.04 -0.04 1.64 1.58 3d2iA1 LEU 253 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.81 3d2iA1 LEU 253 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 3d2iA1 ALA 254 H 0.06 0.72 -0.07 -0.55 8.40 8.55 3d2iA1 ALA 254 HA -0.01 -0.06 0.36 -0.75 4.34 3.89 3d2iA1 ALA 254 HB3 0.04 0.04 0.12 -0.04 1.41 1.58 3d2iA1 ASN 255 H 0.04 0.54 -0.23 -0.55 8.53 8.34 3d2iA1 ASN 255 HA 0.03 0.00 0.46 -0.75 4.76 4.50 3d2iA1 ASN 255 HB2 0.13 0.13 0.15 -0.04 2.88 3.25 3d2iA1 ASN 255 HB3 0.21 -0.05 0.01 -0.04 2.79 2.92 3d2iA1 ASN 255 HD21 0.06 -0.03 -0.06 -0.04 7.03 6.95 3d2iA1 ASN 255 HD22 0.09 -0.04 -0.02 -0.04 7.74 7.72 3d2iA1 ALA 256 H -0.02 0.51 -0.14 -0.55 8.40 8.21 3d2iA1 ALA 256 HA -0.50 -0.03 0.36 -0.75 4.34 3.42 3d2iA1 ALA 256 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 3d2iA1 LEU 257 H -0.08 0.69 -0.13 -0.55 8.37 8.30 3d2iA1 LEU 257 HA -0.14 0.04 0.59 -0.75 4.35 4.08 3d2iA1 LEU 257 HB2 -0.16 0.10 0.10 -0.04 1.64 1.64 3d2iA1 LEU 257 HB3 -0.53 -0.09 0.01 -0.04 1.64 0.99 3d2iA1 LEU 257 HG -0.08 0.15 -0.03 -0.04 1.64 1.64 3d2iA1 LEU 257 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 3d2iA1 LEU 257 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.78 3d2iA1 SER 258 H -0.09 0.69 -0.09 -0.55 8.46 8.41 3d2iA1 SER 258 HA -0.05 -0.07 0.48 -0.75 4.49 4.10 3d2iA1 SER 258 HB2 -0.00 0.18 0.27 -0.04 3.95 4.35 3d2iA1 SER 258 HB3 0.03 -0.04 -0.00 -0.04 3.93 3.88 3d2iA1 TYR 259 H -0.01 0.51 -0.18 -0.55 8.29 8.06 3d2iA1 TYR 259 HA -0.02 0.04 0.50 -0.75 4.56 4.33 3d2iA1 TYR 259 HB2 -0.21 -0.00 0.10 -0.04 3.06 2.90 3d2iA1 TYR 259 HB3 -0.30 0.12 0.10 -0.04 2.98 2.85 3d2iA1 TYR 259 HD2 0.03 0.00 -0.10 -0.04 7.15 7.04 3d2iA1 TYR 259 HE2 0.05 -0.05 0.01 -0.04 6.85 6.81 3d2iA1 CYS 260 H 0.04 0.31 -0.27 -0.55 8.50 8.02 3d2iA1 CYS 260 HA 0.03 0.05 0.45 -0.75 4.58 4.35 3d2iA1 CYS 260 HB2 0.07 -0.02 0.27 -0.04 2.97 3.24 3d2iA1 CYS 260 HB3 0.24 0.14 -0.02 -0.04 2.97 3.29 3d2iA1 HIS 261 H 0.05 0.70 -0.00 -0.55 8.41 8.62 3d2iA1 HIS 261 HA 0.02 0.07 0.39 -0.75 4.63 4.36 3d2iA1 HIS 261 HB2 0.03 0.08 0.14 -0.04 3.26 3.47 3d2iA1 HIS 261 HB3 0.03 -0.10 0.04 -0.04 3.20 3.12 3d2iA1 HIS 261 HD2 0.07 0.34 0.01 -0.04 6.97 7.34 3d2iA1 HIS 261 HE1 0.06 0.00 0.02 -0.04 7.75 7.78 3d2iA1 SER 262 H 0.03 0.41 -0.24 -0.55 8.46 8.12 3d2iA1 SER 262 HA 0.02 0.01 0.52 -0.75 4.49 4.29 3d2iA1 SER 262 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.92 3d2iA1 SER 262 HB3 0.01 0.05 0.17 -0.04 3.93 4.11 3d2iA1 LYS 263 H -0.11 0.35 -0.30 -0.55 8.42 7.80 3d2iA1 LYS 263 HA -0.07 0.10 0.66 -0.75 4.32 4.26 3d2iA1 LYS 263 HB2 -0.12 0.06 0.13 -0.04 1.87 1.89 3d2iA1 LYS 263 HB3 -0.09 -0.03 0.17 -0.04 1.79 1.81 3d2iA1 LYS 263 HG2 -0.38 -0.02 0.02 -0.04 1.46 1.03 3d2iA1 LYS 263 HG3 -0.56 -0.01 0.04 -0.04 1.46 0.90 3d2iA1 ARG 264 H 0.02 0.28 -0.93 -0.55 8.46 7.28 3d2iA1 ARG 264 HA 0.03 0.08 0.31 -0.75 4.34 4.01 3d2iA1 VAL 265 H 0.05 0.60 -0.24 -0.55 8.24 8.11 3d2iA1 VAL 265 HA -0.08 0.21 0.84 -0.75 4.13 4.34 3d2iA1 VAL 265 HB 0.08 -0.03 0.08 -0.04 2.12 2.21 3d2iA1 VAL 265 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 3d2iA1 VAL 265 HG23 -0.07 0.04 -0.07 -0.04 0.95 0.81 3d2iA1 ILE 266 H 0.01 0.62 0.21 -0.55 8.25 8.54 3d2iA1 ILE 266 HA 0.17 0.06 0.80 -0.75 4.18 4.45 3d2iA1 ILE 266 HB 0.05 0.07 -0.08 -0.04 1.89 1.89 3d2iA1 ILE 266 HG12 -0.15 -0.10 -0.23 -0.04 1.49 0.97 3d2iA1 ILE 266 HG13 -0.03 0.11 -0.39 -0.04 1.21 0.86 3d2iA1 ILE 266 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 3d2iA1 ILE 266 HD13 -0.02 0.01 -0.30 -0.04 0.88 0.53 3d2iA1 HIS 267 H 0.26 0.07 0.09 -0.55 8.41 8.28 3d2iA1 HIS 267 HA 0.02 0.20 0.47 -0.75 4.63 4.56 3d2iA1 HIS 267 HB2 -0.02 0.08 0.00 -0.04 3.26 3.28 3d2iA1 HIS 267 HB3 -0.02 -0.12 0.04 -0.04 3.20 3.06 3d2iA1 HIS 267 HD2 -1.71 -0.00 -0.19 -0.04 6.97 5.03 3d2iA1 HIS 267 HE1 -0.17 0.14 -0.08 -0.04 7.75 7.59 3d2iA1 ARG 268 H 0.15 -0.01 -0.03 -0.55 8.46 8.01 3d2iA1 ARG 268 HA 0.05 -0.04 0.22 -0.75 4.34 3.82 3d2iA1 ARG 268 HB2 0.04 0.41 -0.16 -0.04 1.90 2.15 3d2iA1 ARG 268 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.82 3d2iA1 ARG 268 HG2 0.09 -0.13 -0.14 -0.04 1.67 1.45 3d2iA1 ARG 268 HG3 0.09 -0.02 -0.51 -0.04 1.67 1.18 3d2iA1 ARG 268 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.18 3d2iA1 ARG 268 HD3 0.25 -0.03 -0.10 -0.04 3.22 3.29 3d2iA1 ASP 269 H 0.18 0.06 -0.82 -0.55 8.40 7.27 3d2iA1 ASP 269 HA 0.00 0.23 0.77 -0.75 4.63 4.89 3d2iA1 ASP 269 HB2 0.01 0.06 -0.18 -0.04 2.71 2.57 3d2iA1 ASP 269 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 3d2iA1 ILE 270 H 0.11 0.07 -0.22 -0.55 8.25 7.66 3d2iA1 ILE 270 HA -0.11 0.10 0.45 -0.75 4.18 3.87 3d2iA1 ILE 270 HB -0.00 -0.00 0.03 -0.04 1.89 1.88 3d2iA1 ILE 270 HG12 0.10 -0.17 -0.02 -0.04 1.49 1.35 3d2iA1 ILE 270 HG13 0.02 0.04 0.03 -0.04 1.21 1.26 3d2iA1 ILE 270 HG23 -0.10 0.01 -0.21 -0.04 0.93 0.59 3d2iA1 ILE 270 HD13 -0.29 0.03 -0.06 -0.04 0.88 0.52 3d2iA1 LYS 271 H -0.17 0.32 0.23 -0.55 8.42 8.24 3d2iA1 LYS 271 HA -0.70 0.18 0.40 -0.75 4.32 3.44 3d2iA1 LYS 271 HB2 -0.76 -0.05 0.06 -0.04 1.87 1.09 3d2iA1 LYS 271 HB3 -1.13 0.15 -0.10 -0.04 1.79 0.66 3d2iA1 LYS 271 HG2 -0.16 0.26 -0.14 -0.04 1.46 1.38 3d2iA1 LYS 271 HG3 -0.16 -0.21 -0.10 -0.04 1.46 0.95 3d2iA1 LYS 271 HD2 -0.09 -0.05 -0.08 -0.04 1.69 1.42 3d2iA1 LYS 271 HD3 -0.10 0.06 -0.21 -0.04 1.68 1.39 3d2iA1 LYS 271 HE2 -0.02 0.08 -0.07 -0.04 2.99 2.94 3d2iA1 LYS 271 HE3 -0.03 -0.06 -0.07 -0.04 2.99 2.78 3d2iA1 PRO 272 HA 0.09 0.09 0.34 -0.51 4.44 4.45 3d2iA1 PRO 272 HB2 0.31 0.01 0.03 -0.04 2.28 2.59 3d2iA1 PRO 272 HB3 0.21 0.08 -0.10 -0.04 2.02 2.17 3d2iA1 PRO 272 HG2 0.20 0.12 0.01 -0.04 2.03 2.31 3d2iA1 PRO 272 HG3 0.13 0.10 -0.02 -0.04 2.03 2.19 3d2iA1 PRO 272 HD2 -0.28 0.10 0.15 -0.04 3.68 3.61 3d2iA1 PRO 272 HD3 -0.36 0.19 0.11 -0.04 3.65 3.55 3d2iA1 GLU 273 H -0.02 0.14 -0.25 -0.55 8.60 7.92 3d2iA1 GLU 273 HA 0.01 0.02 0.53 -0.75 4.29 4.10 3d2iA1 GLU 273 HB2 -0.11 0.05 0.03 -0.04 2.09 2.02 3d2iA1 GLU 273 HB3 -0.31 0.01 0.09 -0.04 1.99 1.74 3d2iA1 GLU 273 HG2 -0.09 -0.03 -0.05 -0.04 2.34 2.14 3d2iA1 GLU 273 HG3 -0.09 0.05 -0.03 -0.04 2.34 2.23 3d2iA1 ASN 274 H -0.06 0.38 -0.27 -0.55 8.53 8.03 3d2iA1 ASN 274 HA -0.01 0.14 0.78 -0.75 4.76 4.92 3d2iA1 ASN 274 HB2 -0.04 -0.04 0.21 -0.04 2.88 2.97 3d2iA1 ASN 274 HB3 0.01 0.20 0.28 -0.04 2.79 3.23 3d2iA1 ASN 274 HD21 0.07 -0.10 -0.01 -0.04 7.03 6.94 3d2iA1 ASN 274 HD22 0.05 0.43 0.13 -0.04 7.74 8.31 3d2iA1 LEU 275 H -0.01 0.30 -0.31 -0.55 8.37 7.80 3d2iA1 LEU 275 HA -0.05 0.20 0.95 -0.75 4.35 4.69 3d2iA1 LEU 275 HB2 0.00 -0.06 0.12 -0.04 1.64 1.67 3d2iA1 LEU 275 HB3 -0.06 0.02 -0.05 -0.04 1.64 1.52 3d2iA1 LEU 275 HG -0.07 0.05 -0.32 -0.04 1.64 1.25 3d2iA1 LEU 275 HD13 0.07 -0.03 -0.23 -0.04 0.93 0.71 3d2iA1 LEU 275 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 3d2iA1 LEU 276 H -0.03 0.80 0.27 -0.55 8.37 8.86 3d2iA1 LEU 276 HA -0.03 0.16 1.01 -0.75 4.35 4.74 3d2iA1 LEU 276 HB2 -0.01 0.06 -0.03 -0.04 1.64 1.61 3d2iA1 LEU 276 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.54 3d2iA1 LEU 276 HG -0.00 -0.06 -0.47 -0.04 1.64 1.07 3d2iA1 LEU 276 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 3d2iA1 LEU 276 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.60 3d2iA1 LEU 277 H -0.05 0.68 0.08 -0.55 8.37 8.53 3d2iA1 LEU 277 HA -0.04 0.37 0.93 -0.75 4.35 4.86 3d2iA1 LEU 277 HB2 -0.04 0.10 -0.16 -0.04 1.64 1.50 3d2iA1 LEU 277 HB3 -0.02 -0.01 -0.18 -0.04 1.64 1.38 3d2iA1 LEU 277 HG -0.08 -0.11 -0.45 -0.04 1.64 0.95 3d2iA1 LEU 277 HD13 -0.02 0.04 -0.15 -0.04 0.93 0.76 3d2iA1 LEU 277 HD23 -0.12 0.04 -0.33 -0.04 0.89 0.44 3d2iA1 GLY 278 H -0.03 0.64 0.13 -0.55 8.43 8.63 3d2iA1 GLY 278 HA2 -0.09 0.10 0.48 -0.51 4.01 3.99 3d2iA1 GLY 278 HA3 -0.04 0.05 0.31 -0.51 4.01 3.82 3d2iA1 SER 279 H -0.06 0.20 0.19 -0.55 8.46 8.24 3d2iA1 SER 279 HA -0.06 0.08 0.35 -0.75 4.49 4.10 3d2iA1 SER 279 HB2 -0.04 0.04 0.19 -0.04 3.95 4.10 3d2iA1 SER 279 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.95 3d2iA1 ASN 280 H -0.03 0.02 -0.25 -0.55 8.53 7.72 3d2iA1 ASN 280 HA -0.03 0.23 0.72 -0.75 4.76 4.92 3d2iA1 ASN 280 HB2 -0.02 -0.06 0.05 -0.04 2.88 2.81 3d2iA1 ASN 280 HB3 -0.03 0.03 0.12 -0.04 2.79 2.87 3d2iA1 ASN 280 HD21 -0.02 0.01 0.00 -0.04 7.03 6.98 3d2iA1 ASN 280 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 3d2iA1 GLY 281 H -0.03 0.70 -0.36 -0.55 8.43 8.19 3d2iA1 GLY 281 HA2 -0.01 0.07 0.18 -0.51 4.01 3.73 3d2iA1 GLY 281 HA3 -0.03 0.09 0.39 -0.51 4.01 3.96 3d2iA1 GLU 282 H -0.01 -0.07 -0.28 -0.55 8.60 7.70 3d2iA1 GLU 282 HA 0.05 0.13 0.56 -0.75 4.29 4.28 3d2iA1 GLU 282 HB2 0.02 0.09 -0.00 -0.04 2.09 2.16 3d2iA1 GLU 282 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 3d2iA1 GLU 282 HG2 -0.00 -0.12 -0.11 -0.04 2.34 2.07 3d2iA1 GLU 282 HG3 -0.00 0.15 -0.11 -0.04 2.34 2.33 3d2iA1 LEU 283 H 0.12 0.09 0.13 -0.55 8.37 8.17 3d2iA1 LEU 283 HA -0.04 0.21 0.60 -0.75 4.35 4.37 3d2iA1 LEU 283 HB2 0.05 -0.00 0.07 -0.04 1.64 1.72 3d2iA1 LEU 283 HB3 0.10 -0.05 0.11 -0.04 1.64 1.76 3d2iA1 LEU 283 HG -0.08 0.02 -0.11 -0.04 1.64 1.43 3d2iA1 LEU 283 HD13 -0.08 0.02 -0.06 -0.04 0.93 0.76 3d2iA1 LEU 283 HD23 0.02 -0.01 -0.29 -0.04 0.89 0.58 3d2iA1 LYS 284 H -0.03 0.86 0.31 -0.55 8.42 9.01 3d2iA1 LYS 284 HA 0.03 0.20 0.64 -0.75 4.32 4.43 3d2iA1 LYS 284 HB2 -0.01 -0.02 -0.14 -0.04 1.87 1.66 3d2iA1 LYS 284 HB3 0.02 -0.06 -0.27 -0.04 1.79 1.43 3d2iA1 LYS 284 HG2 0.02 0.16 -0.17 -0.04 1.46 1.42 3d2iA1 LYS 284 HG3 0.01 -0.02 -0.52 -0.04 1.46 0.89 3d2iA1 LYS 284 HD2 -0.02 -0.10 -0.21 -0.04 1.69 1.31 3d2iA1 LYS 284 HD3 0.00 -0.03 -0.21 -0.04 1.68 1.40 3d2iA1 LYS 284 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3d2iA1 LYS 284 HE3 -0.01 -0.14 -0.00 -0.04 2.99 2.79 3d2iA1 ILE 285 H 0.03 0.66 0.18 -0.55 8.25 8.57 3d2iA1 ILE 285 HA -0.08 0.12 0.73 -0.75 4.18 4.19 3d2iA1 ILE 285 HB -0.11 -0.04 0.10 -0.04 1.89 1.80 3d2iA1 ILE 285 HG12 -0.53 0.04 -0.20 -0.04 1.49 0.76 3d2iA1 ILE 285 HG13 -0.42 0.09 0.10 -0.04 1.21 0.93 3d2iA1 ILE 285 HG23 0.08 0.09 0.11 -0.04 0.93 1.18 3d2iA1 ILE 285 HD13 -0.71 -0.03 -0.08 -0.04 0.88 0.02 3d2iA1 ALA 286 H -0.08 0.67 0.37 -0.55 8.40 8.81 3d2iA1 ALA 286 HA 0.16 0.16 0.74 -0.75 4.34 4.65 3d2iA1 ALA 286 HB3 0.04 -0.02 -0.09 -0.04 1.41 1.30 3d2iA1 ASP 287 H 0.12 0.12 0.06 -0.55 8.40 8.16 3d2iA1 ASP 287 HA 0.04 -0.04 0.36 -0.75 4.63 4.24 3d2iA1 ASP 287 HB2 0.03 -0.00 -0.23 -0.04 2.71 2.47 3d2iA1 ASP 287 HB3 0.04 0.16 0.31 -0.04 2.70 3.17 3d2iA1 PHE 288 H 0.23 0.15 -0.00 -0.55 8.34 8.16 3d2iA1 PHE 288 HA -0.20 0.24 0.72 -0.75 4.62 4.62 3d2iA1 PHE 288 HB2 -0.04 0.01 0.06 -0.04 3.15 3.13 3d2iA1 PHE 288 HB3 -0.06 0.06 0.15 -0.04 3.06 3.17 3d2iA1 PHE 288 HD2 0.05 -0.05 -0.15 -0.04 7.28 7.09 3d2iA1 PHE 288 HE2 0.12 0.05 -0.20 -0.04 7.38 7.31 3d2iA1 PHE 288 HZ 0.09 -0.00 -0.16 -0.04 7.32 7.21 3d2iA1 GLY 289 H -0.12 0.10 -0.51 -0.55 8.43 7.35 3d2iA1 GLY 289 HA2 -0.28 0.10 0.35 -0.51 4.01 3.67 3d2iA1 GLY 289 HA3 -0.44 -0.01 0.19 -0.51 4.01 3.24 3d2iA1 TRP 290 H -0.05 0.10 -0.17 -0.55 7.97 7.31 3d2iA1 TRP 290 HA -0.07 0.19 0.62 -0.75 4.62 4.59 3d2iA1 TRP 290 HB2 -0.14 0.02 -0.05 -0.04 3.23 3.02 3d2iA1 TRP 290 HB3 -0.07 0.03 -0.01 -0.04 3.23 3.14 3d2iA1 TRP 290 HD1 -0.10 -0.01 -0.07 -0.04 7.22 7.00 3d2iA1 TRP 290 HE1 -0.06 -0.04 -0.08 -0.04 10.20 9.98 3d2iA1 TRP 290 HE3 -0.03 0.04 -0.17 -0.04 7.59 7.40 3d2iA1 TRP 290 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.35 3d2iA1 TRP 290 HZ3 0.00 0.02 -0.03 -0.04 7.13 7.08 3d2iA1 TRP 290 HH2 0.02 0.03 -0.03 -0.04 7.19 7.18 3d2iA1 SER 291 H -0.05 0.10 -0.75 -0.55 8.46 7.21 3d2iA1 SER 291 HA 0.01 0.18 0.59 -0.75 4.49 4.52 3d2iA1 SER 291 HB2 0.09 0.15 0.03 -0.04 3.95 4.19 3d2iA1 SER 291 HB3 0.10 0.05 -0.01 -0.04 3.93 4.02 3d2iA1 VAL 292 H 0.02 0.28 0.20 -0.55 8.24 8.19 3d2iA1 VAL 292 HA -0.00 0.17 0.71 -0.75 4.13 4.25 3d2iA1 VAL 292 HB 0.05 -0.04 0.17 -0.04 2.12 2.26 3d2iA1 VAL 292 HG13 0.09 0.02 -0.22 -0.04 0.97 0.82 3d2iA1 VAL 292 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.83 3d2iA1 HIS 293 H 0.11 0.15 0.16 -0.55 8.41 8.29 3d2iA1 HIS 293 HA 0.02 0.33 1.07 -0.75 4.63 5.30 3d2iA1 HIS 293 HB2 -0.00 -0.05 0.09 -0.04 3.26 3.26 3d2iA1 HIS 293 HB3 -0.01 0.07 0.07 -0.04 3.20 3.30 3d2iA1 HIS 293 HD2 -0.01 0.11 -0.03 -0.04 6.97 7.00 3d2iA1 HIS 293 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.63 3d2iA1 ALA 294 H 0.10 0.49 0.29 -0.55 8.40 8.73 3d2iA1 ALA 294 HA -0.01 -0.18 0.42 -0.75 4.34 3.81 3d2iA1 ALA 294 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3d2iA1 PRO 295 HA -0.05 -0.07 0.27 -0.51 4.44 4.08 3d2iA1 PRO 295 HB2 -0.09 0.06 0.05 -0.04 2.28 2.26 3d2iA1 PRO 295 HB3 -0.05 -0.09 0.02 -0.04 2.02 1.85 3d2iA1 PRO 295 HG2 -0.04 0.03 0.07 -0.04 2.03 2.05 3d2iA1 PRO 295 HG3 -0.03 -0.00 0.02 -0.04 2.03 1.98 3d2iA1 PRO 295 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 3d2iA1 PRO 295 HD3 -0.02 0.17 0.39 -0.04 3.65 4.15 3d2iA1 CYS 303 HA 0.07 -0.06 0.20 -0.75 4.58 4.03 3d2iA1 CYS 303 HB2 -0.56 0.03 0.02 -0.04 2.97 2.42 3d2iA1 CYS 303 HB3 -0.33 -0.07 0.05 -0.04 2.97 2.58 3d2iA1 GLY 304 H -0.06 0.16 -0.04 -0.55 8.43 7.94 3d2iA1 GLY 304 HA2 0.03 0.14 0.63 -0.51 4.01 4.30 3d2iA1 GLY 304 HA3 0.02 -0.09 0.40 -0.51 4.01 3.82 3d2iA1 THR 305 H 0.06 0.06 0.13 -0.55 8.28 7.98 3d2iA1 THR 305 HA 0.05 0.23 0.83 -0.75 4.39 4.75 3d2iA1 THR 305 HB -0.01 -0.05 0.17 -0.04 4.32 4.39 3d2iA1 THR 305 HG23 0.05 0.03 0.01 -0.04 1.22 1.26 3d2iA1 LEU 306 H -0.10 0.15 0.12 -0.55 8.37 8.00 3d2iA1 LEU 306 HA -0.10 0.21 0.66 -0.75 4.35 4.37 3d2iA1 LEU 306 HB2 -0.33 -0.06 0.09 -0.04 1.64 1.30 3d2iA1 LEU 306 HB3 -0.23 0.09 -0.07 -0.04 1.64 1.38 3d2iA1 LEU 306 HG -0.21 0.04 0.02 -0.04 1.64 1.46 3d2iA1 LEU 306 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.76 3d2iA1 LEU 306 HD23 -0.61 0.01 -0.04 -0.04 0.89 0.21 3d2iA1 ASP 307 H -0.08 -0.02 -0.29 -0.55 8.40 7.46 3d2iA1 ASP 307 HA -0.14 0.09 0.06 -0.75 4.63 3.89 3d2iA1 ASP 307 HB2 -0.26 -0.05 -0.00 -0.04 2.71 2.35 3d2iA1 ASP 307 HB3 -0.82 0.05 -0.11 -0.04 2.70 1.78 3d2iA1 TYR 308 H 0.09 0.06 -0.39 -0.55 8.29 7.50 3d2iA1 TYR 308 HA 0.11 0.18 0.78 -0.75 4.56 4.88 3d2iA1 TYR 308 HB2 0.01 0.00 -0.09 -0.04 3.06 2.94 3d2iA1 TYR 308 HB3 0.03 0.06 0.13 -0.04 2.98 3.16 3d2iA1 TYR 308 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.03 3d2iA1 TYR 308 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.70 3d2iA1 LEU 309 H 0.01 0.61 -0.01 -0.55 8.37 8.43 3d2iA1 LEU 309 HA -0.05 0.11 0.57 -0.75 4.35 4.22 3d2iA1 LEU 309 HB2 -0.15 0.06 0.14 -0.04 1.64 1.64 3d2iA1 LEU 309 HB3 -0.20 -0.01 -0.03 -0.04 1.64 1.35 3d2iA1 LEU 309 HG -0.05 -0.12 -0.03 -0.04 1.64 1.40 3d2iA1 LEU 309 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 3d2iA1 LEU 309 HD23 -0.12 -0.00 -0.04 -0.04 0.89 0.70 3d2iA1 PRO 310 HA -2.08 0.21 0.41 -0.51 4.44 2.48 3d2iA1 PRO 310 HB2 -0.67 -0.10 0.09 -0.04 2.28 1.55 3d2iA1 PRO 310 HB3 -0.86 0.08 0.18 -0.04 2.02 1.38 3d2iA1 PRO 310 HG2 -0.35 -0.11 0.09 -0.04 2.03 1.62 3d2iA1 PRO 310 HG3 -0.19 -0.02 0.19 -0.04 2.03 1.96 3d2iA1 PRO 310 HD2 -0.21 0.09 0.26 -0.04 3.68 3.78 3d2iA1 PRO 310 HD3 -0.06 0.30 0.30 -0.04 3.65 4.15 3d2iA1 PRO 311 HA -0.56 0.10 0.40 -0.51 4.44 3.87 3d2iA1 PRO 311 HB2 -0.86 -0.01 0.13 -0.04 2.28 1.49 3d2iA1 PRO 311 HB3 -0.66 0.10 0.10 -0.04 2.02 1.52 3d2iA1 PRO 311 HG2 -0.92 0.04 0.12 -0.04 2.03 1.23 3d2iA1 PRO 311 HG3 -0.75 0.31 0.05 -0.04 2.03 1.60 3d2iA1 PRO 311 HD2 -1.45 0.08 0.22 -0.04 3.68 2.49 3d2iA1 PRO 311 HD3 -2.54 0.19 0.16 -0.04 3.65 1.43 3d2iA1 GLU 312 H -0.48 0.16 -0.10 -0.55 8.60 7.64 3d2iA1 GLU 312 HA -0.19 0.07 0.38 -0.75 4.29 3.80 3d2iA1 GLU 312 HB2 -0.07 0.30 0.02 -0.04 2.09 2.30 3d2iA1 GLU 312 HB3 -0.17 -0.02 0.13 -0.04 1.99 1.89 3d2iA1 GLU 312 HG2 -0.24 -0.06 -0.07 -0.04 2.34 1.93 3d2iA1 GLU 312 HG3 -0.06 -0.03 0.03 -0.04 2.34 2.24 3d2iA1 MET 313 H -0.36 0.17 -0.45 -0.55 8.47 7.29 3d2iA1 MET 313 HA -0.29 0.18 0.60 -0.75 4.52 4.26 3d2iA1 MET 313 HB2 -0.34 0.07 0.06 -0.04 2.15 1.90 3d2iA1 MET 313 HB3 -0.30 0.04 -0.09 -0.04 2.03 1.65 3d2iA1 MET 313 HG2 -1.04 0.07 -0.04 -0.04 2.63 1.58 3d2iA1 MET 313 HG3 -0.46 -0.13 -0.04 -0.04 2.56 1.90 3d2iA1 MET 313 HE3 -0.24 0.02 -0.01 -0.04 2.10 1.83 3d2iA1 ILE 314 H -0.31 0.47 -0.07 -0.55 8.25 7.79 3d2iA1 ILE 314 HA -0.11 0.08 0.43 -0.75 4.18 3.83 3d2iA1 ILE 314 HB -0.17 -0.07 0.04 -0.04 1.89 1.65 3d2iA1 ILE 314 HG12 -0.46 0.02 -0.00 -0.04 1.49 1.01 3d2iA1 ILE 314 HG13 -0.41 0.07 -0.14 -0.04 1.21 0.69 3d2iA1 ILE 314 HG23 -0.28 0.04 -0.11 -0.04 0.93 0.55 3d2iA1 ILE 314 HD13 -0.89 -0.02 -0.05 -0.04 0.88 -0.12 3d2iA1 GLU 315 H -0.16 0.34 -0.26 -0.55 8.60 7.97 3d2iA1 GLU 315 HA 0.09 0.08 0.55 -0.75 4.29 4.26 3d2iA1 GLU 315 HB2 -0.10 0.07 0.06 -0.04 2.09 2.08 3d2iA1 GLU 315 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.89 3d2iA1 GLU 315 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 3d2iA1 GLU 315 HG3 -0.15 -0.02 -0.04 -0.04 2.34 2.08 3d2iA1 GLY 316 H -0.06 0.14 -0.61 -0.55 8.43 7.37 3d2iA1 GLY 316 HA2 -0.00 0.08 0.25 -0.51 4.01 3.83 3d2iA1 GLY 316 HA3 0.01 0.04 0.51 -0.51 4.01 4.07 3d2iA1 ARG 317 H -0.02 0.47 0.11 -0.55 8.46 8.47 3d2iA1 ARG 317 HA 0.02 0.15 0.79 -0.75 4.34 4.55 3d2iA1 ARG 317 HB2 -0.03 0.06 0.11 -0.04 1.90 2.01 3d2iA1 ARG 317 HB3 -0.00 -0.14 0.20 -0.04 1.80 1.81 3d2iA1 ARG 317 HG2 0.00 -0.03 0.02 -0.04 1.67 1.61 3d2iA1 ARG 317 HG3 -0.00 0.09 -0.28 -0.04 1.67 1.44 3d2iA1 ARG 317 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 3d2iA1 ARG 317 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 3d2iA1 MET 318 H 0.01 0.05 0.15 -0.55 8.47 8.13 3d2iA1 MET 318 HA -0.04 0.14 0.50 -0.75 4.52 4.36 3d2iA1 MET 318 HB2 -0.02 0.00 0.15 -0.04 2.15 2.24 3d2iA1 MET 318 HB3 -0.02 -0.06 -0.02 -0.04 2.03 1.89 3d2iA1 MET 318 HG2 -0.04 -0.03 0.01 -0.04 2.63 2.53 3d2iA1 MET 318 HG3 -0.09 -0.05 0.07 -0.04 2.56 2.45 3d2iA1 MET 318 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 3d2iA1 HIS 319 H -0.29 0.28 0.18 -0.55 8.41 8.04 3d2iA1 HIS 319 HA -0.05 -0.02 0.59 -0.75 4.63 4.40 3d2iA1 HIS 319 HB2 -0.06 -0.08 -0.01 -0.04 3.26 3.07 3d2iA1 HIS 319 HB3 -0.09 0.12 -0.29 -0.04 3.20 2.90 3d2iA1 HIS 319 HD2 -0.02 -0.06 -0.14 -0.04 6.97 6.70 3d2iA1 HIS 319 HE1 -0.01 0.06 -0.01 -0.04 7.75 7.74 3d2iA1 ASP 320 H 0.02 0.07 0.09 -0.55 8.40 8.04 3d2iA1 ASP 320 HA -0.05 0.23 0.91 -0.75 4.63 4.97 3d2iA1 ASP 320 HB2 -0.05 -0.07 0.24 -0.04 2.71 2.79 3d2iA1 ASP 320 HB3 -0.04 0.11 0.01 -0.04 2.70 2.74 3d2iA1 GLU 321 H -0.10 0.24 0.15 -0.55 8.60 8.35 3d2iA1 GLU 321 HA -0.32 0.09 0.41 -0.75 4.29 3.72 3d2iA1 GLU 321 HB2 -0.16 0.02 0.09 -0.04 2.09 2.00 3d2iA1 GLU 321 HB3 -0.71 0.02 0.07 -0.04 1.99 1.33 3d2iA1 GLU 321 HG2 -0.46 0.07 0.04 -0.04 2.34 1.95 3d2iA1 GLU 321 HG3 -0.32 -0.00 -0.01 -0.04 2.34 1.97 3d2iA1 LYS 322 H -0.01 0.03 -0.41 -0.55 8.42 7.47 3d2iA1 LYS 322 HA 0.08 0.13 0.37 -0.75 4.32 4.15 3d2iA1 LYS 322 HB2 0.03 -0.11 0.02 -0.04 1.87 1.76 3d2iA1 LYS 322 HB3 0.06 0.14 0.15 -0.04 1.79 2.11 3d2iA1 LYS 322 HG2 0.02 -0.16 -0.01 -0.04 1.46 1.28 3d2iA1 LYS 322 HG3 0.03 0.04 -0.09 -0.04 1.46 1.40 3d2iA1 LYS 322 HD2 0.07 0.21 0.06 -0.04 1.69 1.99 3d2iA1 LYS 322 HD3 0.08 -0.12 -0.02 -0.04 1.68 1.58 3d2iA1 LYS 322 HE2 0.05 -0.15 -0.04 -0.04 2.99 2.81 3d2iA1 LYS 322 HE3 0.05 0.05 -0.02 -0.04 2.99 3.02 3d2iA1 VAL 323 H 0.04 0.43 -0.38 -0.55 8.24 7.78 3d2iA1 VAL 323 HA 0.05 0.12 0.65 -0.75 4.13 4.20 3d2iA1 VAL 323 HB -0.04 0.05 0.11 -0.04 2.12 2.20 3d2iA1 VAL 323 HG13 -0.01 0.01 0.01 -0.04 0.97 0.94 3d2iA1 VAL 323 HG23 0.07 0.06 -0.05 -0.04 0.95 0.99 3d2iA1 ASP 324 H 0.13 0.35 -0.04 -0.55 8.40 8.30 3d2iA1 ASP 324 HA 0.14 0.05 0.57 -0.75 4.63 4.63 3d2iA1 ASP 324 HB2 0.40 0.22 0.14 -0.04 2.71 3.43 3d2iA1 ASP 324 HB3 0.17 0.02 0.10 -0.04 2.70 2.95 3d2iA1 LEU 325 H 0.16 0.16 -0.51 -0.55 8.37 7.63 3d2iA1 LEU 325 HA 0.10 0.06 0.58 -0.75 4.35 4.34 3d2iA1 LEU 325 HB2 0.14 0.07 0.16 -0.04 1.64 1.97 3d2iA1 LEU 325 HB3 0.11 0.12 -0.03 -0.04 1.64 1.80 3d2iA1 LEU 325 HG 0.11 0.20 0.02 -0.04 1.64 1.93 3d2iA1 LEU 325 HD13 0.08 -0.04 -0.15 -0.04 0.93 0.78 3d2iA1 LEU 325 HD23 0.20 -0.05 -0.11 -0.04 0.89 0.89 3d2iA1 TRP 326 H 0.28 0.32 0.01 -0.55 7.97 8.04 3d2iA1 TRP 326 HA -0.01 0.16 0.48 -0.75 4.62 4.50 3d2iA1 TRP 326 HB2 -0.04 0.07 0.20 -0.04 3.23 3.42 3d2iA1 TRP 326 HB3 -0.03 0.04 0.25 -0.04 3.23 3.44 3d2iA1 TRP 326 HD1 -0.04 0.18 -0.35 -0.04 7.22 6.97 3d2iA1 TRP 326 HE1 -0.14 0.09 -0.44 -0.04 10.20 9.67 3d2iA1 TRP 326 HE3 -0.04 0.11 0.08 -0.04 7.59 7.71 3d2iA1 TRP 326 HZ2 -0.69 0.02 -0.09 -0.04 7.44 6.64 3d2iA1 TRP 326 HZ3 0.00 -0.06 -0.54 -0.04 7.13 6.49 3d2iA1 TRP 326 HH2 -0.11 0.08 -0.08 -0.04 7.19 7.03 3d2iA1 SER 327 H 0.28 0.42 -0.11 -0.55 8.46 8.50 3d2iA1 SER 327 HA 0.18 0.12 0.43 -0.75 4.49 4.47 3d2iA1 SER 327 HB2 0.13 -0.07 0.16 -0.04 3.95 4.12 3d2iA1 SER 327 HB3 0.08 -0.03 -0.01 -0.04 3.93 3.93 3d2iA1 LEU 328 H 0.05 0.40 -0.36 -0.55 8.37 7.91 3d2iA1 LEU 328 HA -0.04 -0.04 0.39 -0.75 4.35 3.91 3d2iA1 LEU 328 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 3d2iA1 LEU 328 HB3 0.02 0.17 0.14 -0.04 1.64 1.92 3d2iA1 LEU 328 HG 0.01 -0.05 -0.16 -0.04 1.64 1.39 3d2iA1 LEU 328 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 3d2iA1 LEU 328 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 3d2iA1 GLY 329 H -0.09 0.50 -0.35 -0.55 8.43 7.94 3d2iA1 GLY 329 HA2 -0.14 -0.05 0.40 -0.51 4.01 3.72 3d2iA1 GLY 329 HA3 -0.26 0.11 0.26 -0.51 4.01 3.62 3d2iA1 VAL 330 H -0.30 0.60 -0.07 -0.55 8.24 7.91 3d2iA1 VAL 330 HA -0.38 0.01 0.43 -0.75 4.13 3.44 3d2iA1 VAL 330 HB 0.01 0.12 0.18 -0.04 2.12 2.38 3d2iA1 VAL 330 HG13 -0.19 -0.02 -0.08 -0.04 0.97 0.64 3d2iA1 VAL 330 HG23 -0.35 0.07 -0.02 -0.04 0.95 0.61 3d2iA1 LEU 331 H -0.10 0.74 -0.12 -0.55 8.37 8.34 3d2iA1 LEU 331 HA -0.23 -0.04 0.34 -0.75 4.35 3.66 3d2iA1 LEU 331 HB2 -0.18 0.18 0.12 -0.04 1.64 1.72 3d2iA1 LEU 331 HB3 -0.55 -0.02 -0.14 -0.04 1.64 0.90 3d2iA1 LEU 331 HG -0.17 0.08 -0.19 -0.04 1.64 1.32 3d2iA1 LEU 331 HD13 -0.14 -0.02 -0.18 -0.04 0.93 0.55 3d2iA1 LEU 331 HD23 -0.40 -0.04 -0.12 -0.04 0.89 0.29 3d2iA1 CYS 332 H -0.16 0.62 -0.19 -0.55 8.50 8.22 3d2iA1 CYS 332 HA 0.04 -0.04 0.31 -0.75 4.58 4.13 3d2iA1 CYS 332 HB2 -0.02 0.10 0.10 -0.04 2.97 3.11 3d2iA1 CYS 332 HB3 -0.08 0.17 0.08 -0.04 2.97 3.10 3d2iA1 TYR 333 H -0.04 0.43 -0.37 -0.55 8.29 7.77 3d2iA1 TYR 333 HA -0.08 -0.01 0.48 -0.75 4.56 4.20 3d2iA1 TYR 333 HB2 -0.29 0.03 0.12 -0.04 3.06 2.87 3d2iA1 TYR 333 HB3 -0.30 0.16 0.23 -0.04 2.98 3.03 3d2iA1 TYR 333 HD2 -0.26 0.03 -0.18 -0.04 7.15 6.70 3d2iA1 TYR 333 HE2 -0.46 0.08 -0.10 -0.04 6.85 6.34 3d2iA1 GLU 334 H 0.01 0.52 -0.02 -0.55 8.60 8.57 3d2iA1 GLU 334 HA 0.10 0.06 0.24 -0.75 4.29 3.93 3d2iA1 GLU 334 HB2 0.03 -0.03 -0.13 -0.04 2.09 1.91 3d2iA1 GLU 334 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 3d2iA1 GLU 334 HG2 0.05 0.06 -0.33 -0.04 2.34 2.08 3d2iA1 GLU 334 HG3 0.04 -0.08 -0.44 -0.04 2.34 1.82 3d2iA1 PHE 335 H 0.01 0.64 -0.21 -0.55 8.34 8.23 3d2iA1 PHE 335 HA -0.21 0.03 0.40 -0.75 4.62 4.09 3d2iA1 PHE 335 HB2 0.17 0.13 0.06 -0.04 3.15 3.47 3d2iA1 PHE 335 HB3 0.35 -0.09 -0.08 -0.04 3.06 3.20 3d2iA1 PHE 335 HD2 0.13 0.00 -0.11 -0.04 7.28 7.26 3d2iA1 PHE 335 HE2 0.15 -0.05 -0.16 -0.04 7.38 7.28 3d2iA1 PHE 335 HZ -0.01 -0.04 -0.14 -0.04 7.32 7.08 3d2iA1 LEU 336 H 0.13 0.33 -0.27 -0.55 8.37 8.02 3d2iA1 LEU 336 HA 0.18 0.22 0.56 -0.75 4.35 4.57 3d2iA1 LEU 336 HB2 -0.02 0.11 0.15 -0.04 1.64 1.84 3d2iA1 LEU 336 HB3 0.11 -0.08 0.01 -0.04 1.64 1.64 3d2iA1 LEU 336 HG 0.27 0.02 -0.04 -0.04 1.64 1.84 3d2iA1 LEU 336 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.83 3d2iA1 LEU 336 HD23 0.32 0.02 -0.14 -0.04 0.89 1.05 3d2iA1 VAL 337 H -0.05 0.47 0.04 -0.55 8.24 8.16 3d2iA1 VAL 337 HA 0.27 0.06 0.62 -0.75 4.13 4.33 3d2iA1 VAL 337 HB -0.23 0.12 0.12 -0.04 2.12 2.09 3d2iA1 VAL 337 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.84 3d2iA1 VAL 337 HG23 -0.78 -0.02 0.03 -0.04 0.95 0.15 3d2iA1 GLY 338 H 0.01 0.32 0.09 -0.55 8.43 8.31 3d2iA1 GLY 338 HA2 -0.06 0.22 0.43 -0.51 4.01 4.09 3d2iA1 GLY 338 HA3 -0.01 0.14 0.79 -0.51 4.01 4.42 3d2iA1 MET 339 H 0.05 0.18 -0.08 -0.55 8.47 8.08 3d2iA1 MET 339 HA 0.01 0.13 0.68 -0.75 4.52 4.58 3d2iA1 MET 339 HB2 -0.02 0.01 -0.00 -0.04 2.15 2.10 3d2iA1 MET 339 HB3 -0.00 0.06 -0.05 -0.04 2.03 2.00 3d2iA1 MET 339 HG2 0.04 0.05 -0.23 -0.04 2.63 2.45 3d2iA1 MET 339 HG3 0.07 -0.02 -0.10 -0.04 2.56 2.47 3d2iA1 MET 339 HE3 0.00 -0.00 -0.07 -0.04 2.10 1.99 3d2iA1 PRO 340 HA -0.13 0.15 0.47 -0.51 4.44 4.42 3d2iA1 PRO 340 HB2 -0.32 -0.01 -0.04 -0.04 2.28 1.86 3d2iA1 PRO 340 HB3 -0.35 0.05 0.04 -0.04 2.02 1.71 3d2iA1 PRO 340 HG2 -0.15 -0.05 0.07 -0.04 2.03 1.86 3d2iA1 PRO 340 HG3 -0.19 0.00 0.04 -0.04 2.03 1.84 3d2iA1 PRO 340 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 3d2iA1 PRO 340 HD3 0.00 0.15 0.13 -0.04 3.65 3.89 3d2iA1 PRO 341 HA -1.06 0.12 0.27 -0.51 4.44 3.26 3d2iA1 PRO 341 HB2 -1.93 0.06 -0.06 -0.04 2.28 0.32 3d2iA1 PRO 341 HB3 -2.42 0.03 0.09 -0.04 2.02 -0.32 3d2iA1 PRO 341 HG2 -1.11 0.06 0.02 -0.04 2.03 0.96 3d2iA1 PRO 341 HG3 -1.07 0.05 0.06 -0.04 2.03 1.03 3d2iA1 PRO 341 HD2 -0.44 0.07 0.21 -0.04 3.68 3.48 3d2iA1 PRO 341 HD3 -0.58 0.14 0.25 -0.04 3.65 3.41 3d2iA1 PHE 342 H -0.32 0.03 -0.48 -0.55 8.34 7.00 3d2iA1 PHE 342 HA -0.14 0.33 0.89 -0.75 4.62 4.95 3d2iA1 PHE 342 HB2 -0.15 -0.02 -0.03 -0.04 3.15 2.91 3d2iA1 PHE 342 HB3 -0.09 -0.05 0.07 -0.04 3.06 2.95 3d2iA1 PHE 342 HD2 -0.11 0.10 -0.19 -0.04 7.28 7.03 3d2iA1 PHE 342 HE2 -0.15 -0.04 -0.30 -0.04 7.38 6.84 3d2iA1 PHE 342 HZ -0.27 0.03 -0.16 -0.04 7.32 6.88 3d2iA1 GLU 343 H -0.15 0.42 -0.17 -0.55 8.60 8.16 3d2iA1 GLU 343 HA -0.08 -0.09 0.42 -0.75 4.29 3.80 3d2iA1 GLU 343 HB2 -0.09 0.19 0.07 -0.04 2.09 2.21 3d2iA1 GLU 343 HB3 -0.10 -0.02 -0.12 -0.04 1.99 1.71 3d2iA1 GLU 343 HG2 -0.08 -0.09 0.09 -0.04 2.34 2.22 3d2iA1 GLU 343 HG3 -0.08 0.03 0.07 -0.04 2.34 2.32 3d2iA1 ALA 344 H -0.07 0.24 0.25 -0.55 8.40 8.27 3d2iA1 ALA 344 HA -0.05 0.14 0.46 -0.75 4.34 4.15 3d2iA1 ALA 344 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 3d2iA1 HIS 345 H 0.11 0.15 0.16 -0.55 8.41 8.28 3d2iA1 HIS 345 HA 0.02 0.19 0.72 -0.75 4.63 4.82 3d2iA1 HIS 345 HB2 0.02 -0.03 0.12 -0.04 3.26 3.33 3d2iA1 HIS 345 HB3 0.02 0.02 0.08 -0.04 3.20 3.27 3d2iA1 HIS 345 HD2 0.01 0.00 -0.00 -0.04 6.97 6.93 3d2iA1 HIS 345 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 3d2iA1 THR 346 H 0.09 0.05 0.00 -0.55 8.28 7.88 3d2iA1 THR 346 HA 0.10 0.31 1.02 -0.75 4.39 5.06 3d2iA1 THR 346 HB 0.08 0.02 0.11 -0.04 4.32 4.48 3d2iA1 THR 346 HG23 0.07 0.05 -0.10 -0.04 1.22 1.19 3d2iA1 TYR 347 H 0.19 0.27 0.14 -0.55 8.29 8.33 3d2iA1 TYR 347 HA 0.02 0.06 0.45 -0.75 4.56 4.34 3d2iA1 TYR 347 HB2 0.00 0.08 0.15 -0.04 3.06 3.25 3d2iA1 TYR 347 HB3 -0.00 -0.03 0.15 -0.04 2.98 3.06 3d2iA1 TYR 347 HD2 -0.01 -0.01 -0.18 -0.04 7.15 6.90 3d2iA1 TYR 347 HE2 -0.06 0.07 -0.05 -0.04 6.85 6.76 3d2iA1 GLN 348 H 0.20 0.08 -0.18 -0.55 8.47 8.02 3d2iA1 GLN 348 HA 0.19 0.14 0.27 -0.75 4.36 4.20 3d2iA1 GLN 348 HB2 0.08 -0.05 0.05 -0.04 2.15 2.18 3d2iA1 GLN 348 HB3 0.05 0.07 -0.01 -0.04 2.02 2.10 3d2iA1 GLN 348 HG2 0.01 0.07 0.01 -0.04 2.40 2.45 3d2iA1 GLN 348 HG3 0.10 0.05 0.01 -0.04 2.39 2.51 3d2iA1 GLN 348 HE21 -0.04 0.02 0.02 -0.04 6.97 6.93 3d2iA1 GLN 348 HE22 -0.05 0.06 0.01 -0.04 7.69 7.67 3d2iA1 GLU 349 H 0.07 0.07 -0.24 -0.55 8.60 7.95 3d2iA1 GLU 349 HA 0.05 0.12 0.62 -0.75 4.29 4.33 3d2iA1 GLU 349 HB2 0.05 0.01 0.10 -0.04 2.09 2.20 3d2iA1 GLU 349 HB3 0.05 -0.06 0.17 -0.04 1.99 2.11 3d2iA1 GLU 349 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 3d2iA1 GLU 349 HG3 0.03 0.11 -0.22 -0.04 2.34 2.23 3d2iA1 THR 350 H 0.01 0.40 -0.04 -0.55 8.28 8.11 3d2iA1 THR 350 HA -0.01 0.20 0.42 -0.75 4.39 4.25 3d2iA1 THR 350 HB -0.15 0.08 0.11 -0.04 4.32 4.33 3d2iA1 THR 350 HG23 -0.10 0.03 -0.11 -0.04 1.22 1.00 3d2iA1 TYR 351 H 0.01 0.41 -0.31 -0.55 8.29 7.85 3d2iA1 TYR 351 HA -0.21 0.05 0.42 -0.75 4.56 4.06 3d2iA1 TYR 351 HB2 -0.22 0.01 0.06 -0.04 3.06 2.86 3d2iA1 TYR 351 HB3 -0.05 0.17 0.10 -0.04 2.98 3.16 3d2iA1 TYR 351 HD2 -0.10 -0.00 -0.16 -0.04 7.15 6.85 3d2iA1 TYR 351 HE2 -0.03 0.13 -0.07 -0.04 6.85 6.83 3d2iA1 ARG 352 H 0.10 0.31 -0.19 -0.55 8.46 8.12 3d2iA1 ARG 352 HA 0.06 0.02 0.44 -0.75 4.34 4.11 3d2iA1 ARG 352 HB2 0.08 0.05 0.22 -0.04 1.90 2.21 3d2iA1 ARG 352 HB3 0.04 0.07 0.13 -0.04 1.80 2.00 3d2iA1 ARG 352 HG2 0.03 -0.00 -0.02 -0.04 1.67 1.64 3d2iA1 ARG 352 HG3 0.06 -0.02 0.06 -0.04 1.67 1.73 3d2iA1 ARG 352 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 3d2iA1 ARG 352 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.19 3d2iA1 ARG 353 H 0.00 0.57 -0.07 -0.55 8.46 8.42 3d2iA1 ARG 353 HA 0.07 -0.01 0.36 -0.75 4.34 4.01 3d2iA1 ARG 353 HB2 0.08 0.07 0.16 -0.04 1.90 2.17 3d2iA1 ARG 353 HB3 0.32 0.12 0.06 -0.04 1.80 2.26 3d2iA1 ARG 353 HG2 0.05 -0.08 0.03 -0.04 1.67 1.63 3d2iA1 ARG 353 HG3 0.06 -0.02 -0.10 -0.04 1.67 1.57 3d2iA1 ARG 353 HD2 0.09 0.01 0.06 -0.04 3.22 3.33 3d2iA1 ARG 353 HD3 0.04 -0.12 -0.01 -0.04 3.22 3.09 3d2iA1 ILE 354 H -0.24 0.60 -0.11 -0.55 8.25 7.95 3d2iA1 ILE 354 HA -0.94 0.02 0.35 -0.75 4.18 2.87 3d2iA1 ILE 354 HB -0.44 0.05 0.08 -0.04 1.89 1.54 3d2iA1 ILE 354 HG12 -0.74 -0.03 -0.08 -0.04 1.49 0.60 3d2iA1 ILE 354 HG13 -0.40 0.04 0.02 -0.04 1.21 0.83 3d2iA1 ILE 354 HG23 -0.50 0.02 -0.19 -0.04 0.93 0.22 3d2iA1 ILE 354 HD13 -0.23 0.01 -0.21 -0.04 0.88 0.40 3d2iA1 SER 355 H -0.29 0.47 -0.24 -0.55 8.46 7.86 3d2iA1 SER 355 HA -0.21 -0.04 0.37 -0.75 4.49 3.85 3d2iA1 SER 355 HB2 -0.40 0.12 0.15 -0.04 3.95 3.79 3d2iA1 SER 355 HB3 -0.10 0.06 0.17 -0.04 3.93 4.02 3d2iA1 ARG 356 H -0.03 0.52 -0.14 -0.55 8.46 8.26 3d2iA1 ARG 356 HA 0.01 0.07 0.60 -0.75 4.34 4.27 3d2iA1 ARG 356 HB2 0.02 0.12 0.07 -0.04 1.90 2.07 3d2iA1 ARG 356 HB3 0.01 -0.04 0.09 -0.04 1.80 1.81 3d2iA1 ARG 356 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 3d2iA1 ARG 356 HG3 -0.01 -0.03 -0.10 -0.04 1.67 1.48 3d2iA1 ARG 356 HD2 0.01 0.11 0.06 -0.04 3.22 3.35 3d2iA1 ARG 356 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 3d2iA1 VAL 357 H 0.05 0.25 -0.70 -0.55 8.24 7.29 3d2iA1 VAL 357 HA 0.36 0.03 0.26 -0.75 4.13 4.03 3d2iA1 VAL 357 HB 0.24 0.03 0.11 -0.04 2.12 2.46 3d2iA1 VAL 357 HG13 0.58 0.00 -0.01 -0.04 0.97 1.49 3d2iA1 VAL 357 HG23 0.35 -0.02 -0.13 -0.04 0.95 1.11 3d2iA1 GLU 358 H 0.26 0.61 -0.02 -0.55 8.60 8.90 3d2iA1 GLU 358 HA 0.01 0.13 0.69 -0.75 4.29 4.36 3d2iA1 GLU 358 HB2 0.11 -0.06 0.16 -0.04 2.09 2.25 3d2iA1 GLU 358 HB3 0.03 -0.05 0.00 -0.04 1.99 1.94 3d2iA1 GLU 358 HG2 0.00 0.03 -0.07 -0.04 2.34 2.26 3d2iA1 GLU 358 HG3 0.04 0.03 -0.23 -0.04 2.34 2.14 3d2iA1 PHE 359 H -0.35 0.35 0.18 -0.55 8.34 7.97 3d2iA1 PHE 359 HA -0.28 0.16 0.69 -0.75 4.62 4.43 3d2iA1 PHE 359 HB2 -0.82 0.03 0.09 -0.04 3.15 2.41 3d2iA1 PHE 359 HB3 -0.89 0.03 -0.30 -0.04 3.06 1.86 3d2iA1 PHE 359 HD2 -0.44 0.00 -0.37 -0.04 7.28 6.43 3d2iA1 PHE 359 HE2 -0.31 0.03 -0.06 -0.04 7.38 7.00 3d2iA1 PHE 359 HZ -0.04 0.01 -0.03 -0.04 7.32 7.21 3d2iA1 THR 360 H -0.13 0.25 0.18 -0.55 8.28 8.03 3d2iA1 THR 360 HA -0.25 0.18 0.87 -0.75 4.39 4.44 3d2iA1 THR 360 HB -0.05 0.04 0.04 -0.04 4.32 4.31 3d2iA1 THR 360 HG23 -0.10 -0.01 -0.14 -0.04 1.22 0.94 3d2iA1 PHE 361 H 0.09 0.16 0.14 -0.55 8.34 8.18 3d2iA1 PHE 361 HA -0.02 0.22 0.96 -0.75 4.62 5.03 3d2iA1 PHE 361 HB2 -0.08 -0.03 0.09 -0.04 3.15 3.09 3d2iA1 PHE 361 HB3 -0.19 0.07 0.05 -0.04 3.06 2.95 3d2iA1 PHE 361 HD2 -0.13 -0.00 -0.01 -0.04 7.28 7.10 3d2iA1 PHE 361 HE2 0.07 0.00 -0.06 -0.04 7.38 7.36 3d2iA1 PHE 361 HZ 0.18 -0.01 -0.06 -0.04 7.32 7.39 3d2iA1 PRO 362 HA -0.08 0.11 0.63 -0.51 4.44 4.59 3d2iA1 PRO 362 HB2 -0.48 -0.10 0.06 -0.04 2.28 1.72 3d2iA1 PRO 362 HB3 -0.11 0.09 0.12 -0.04 2.02 2.08 3d2iA1 PRO 362 HG2 -1.07 -0.04 0.03 -0.04 2.03 0.91 3d2iA1 PRO 362 HG3 -0.37 0.14 0.08 -0.04 2.03 1.83 3d2iA1 PRO 362 HD2 -0.27 0.09 0.25 -0.04 3.68 3.70 3d2iA1 PRO 362 HD3 -0.12 0.22 0.11 -0.04 3.65 3.82 3d2iA1 ASP 363 H -0.04 0.14 0.15 -0.55 8.40 8.10 3d2iA1 ASP 363 HA -0.04 0.15 0.28 -0.75 4.63 4.26 3d2iA1 ASP 363 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 3d2iA1 ASP 363 HB3 0.01 0.01 0.12 -0.04 2.70 2.81 3d2iA1 PHE 364 H -0.27 0.04 -0.33 -0.55 8.34 7.23 3d2iA1 PHE 364 HA -0.01 0.15 0.56 -0.75 4.62 4.57 3d2iA1 PHE 364 HB2 -0.00 -0.00 0.11 -0.04 3.15 3.21 3d2iA1 PHE 364 HB3 -0.00 -0.03 0.03 -0.04 3.06 3.01 3d2iA1 PHE 364 HD2 -0.01 -0.08 -0.12 -0.04 7.28 7.03 3d2iA1 PHE 364 HE2 -0.03 0.16 -0.02 -0.04 7.38 7.44 3d2iA1 PHE 364 HZ -0.06 0.15 0.12 -0.04 7.32 7.50 3d2iA1 VAL 365 H -0.37 0.34 -0.33 -0.55 8.24 7.32 3d2iA1 VAL 365 HA -0.10 0.02 0.57 -0.75 4.13 3.88 3d2iA1 VAL 365 HB -0.29 0.08 0.06 -0.04 2.12 1.93 3d2iA1 VAL 365 HG13 -0.35 0.01 -0.11 -0.04 0.97 0.48 3d2iA1 VAL 365 HG23 -0.50 0.00 -0.04 -0.04 0.95 0.37 3d2iA1 THR 366 H -0.05 0.08 0.19 -0.55 8.28 7.95 3d2iA1 THR 366 HA -0.05 0.21 0.38 -0.75 4.39 4.18 3d2iA1 THR 366 HB 0.06 -0.08 0.18 -0.04 4.32 4.44 3d2iA1 THR 366 HG23 0.12 0.07 0.10 -0.04 1.22 1.46 3d2iA1 GLU 367 H -0.05 0.20 0.18 -0.55 8.60 8.39 3d2iA1 GLU 367 HA -0.18 0.17 0.44 -0.75 4.29 3.97 3d2iA1 GLU 367 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.12 3d2iA1 GLU 367 HB3 -0.05 0.04 0.05 -0.04 1.99 1.98 3d2iA1 GLU 367 HG2 -0.05 0.00 0.10 -0.04 2.34 2.35 3d2iA1 GLU 367 HG3 -0.03 0.04 0.05 -0.04 2.34 2.35 3d2iA1 GLY 368 H -0.02 0.09 -0.11 -0.55 8.43 7.85 3d2iA1 GLY 368 HA2 0.06 0.11 0.46 -0.51 4.01 4.13 3d2iA1 GLY 368 HA3 0.17 0.06 0.27 -0.51 4.01 4.00 3d2iA1 ALA 369 H -0.68 0.07 -0.24 -0.55 8.40 7.00 3d2iA1 ALA 369 HA -1.48 0.07 0.53 -0.75 4.34 2.71 3d2iA1 ALA 369 HB3 -0.82 0.04 0.03 -0.04 1.41 0.62 3d2iA1 ARG 370 H -0.49 0.56 -0.16 -0.55 8.46 7.82 3d2iA1 ARG 370 HA -1.09 0.04 0.35 -0.75 4.34 2.89 3d2iA1 ARG 370 HB2 -0.38 -0.05 0.16 -0.04 1.90 1.59 3d2iA1 ARG 370 HB3 -0.45 -0.00 -0.06 -0.04 1.80 1.24 3d2iA1 ARG 370 HG2 -1.46 -0.03 -0.03 -0.04 1.67 0.11 3d2iA1 ARG 370 HG3 -0.80 -0.00 -0.14 -0.04 1.67 0.69 3d2iA1 ARG 370 HD2 -0.26 -0.13 -0.30 -0.04 3.22 2.49 3d2iA1 ARG 370 HD3 -0.25 -0.06 -0.06 -0.04 3.22 2.81 3d2iA1 ASP 371 H -0.21 0.54 -0.23 -0.55 8.40 7.95 3d2iA1 ASP 371 HA -0.04 0.05 0.39 -0.75 4.63 4.29 3d2iA1 ASP 371 HB2 -0.01 0.07 0.14 -0.04 2.71 2.86 3d2iA1 ASP 371 HB3 0.09 -0.00 0.17 -0.04 2.70 2.91 3d2iA1 LEU 372 H -0.23 0.39 -0.11 -0.55 8.37 7.88 3d2iA1 LEU 372 HA -0.26 -0.01 0.29 -0.75 4.35 3.62 3d2iA1 LEU 372 HB2 -0.57 0.12 0.20 -0.04 1.64 1.34 3d2iA1 LEU 372 HB3 -0.38 0.06 0.08 -0.04 1.64 1.35 3d2iA1 LEU 372 HG -0.88 -0.07 0.03 -0.04 1.64 0.67 3d2iA1 LEU 372 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 3d2iA1 LEU 372 HD23 -0.17 -0.00 -0.06 -0.04 0.89 0.62 3d2iA1 ILE 373 H -0.22 0.55 -0.15 -0.55 8.25 7.88 3d2iA1 ILE 373 HA -0.12 -0.02 0.32 -0.75 4.18 3.60 3d2iA1 ILE 373 HB 0.18 0.09 0.07 -0.04 1.89 2.19 3d2iA1 ILE 373 HG12 -0.08 0.04 -0.02 -0.04 1.49 1.39 3d2iA1 ILE 373 HG13 -0.20 -0.06 0.03 -0.04 1.21 0.94 3d2iA1 ILE 373 HG23 -0.10 0.01 -0.11 -0.04 0.93 0.69 3d2iA1 ILE 373 HD13 -0.03 -0.00 -0.17 -0.04 0.88 0.63 3d2iA1 SER 374 H 0.08 0.51 -0.19 -0.55 8.46 8.31 3d2iA1 SER 374 HA 0.32 0.06 0.42 -0.75 4.49 4.53 3d2iA1 SER 374 HB2 0.08 0.07 0.16 -0.04 3.95 4.23 3d2iA1 SER 374 HB3 0.15 -0.06 0.03 -0.04 3.93 4.00 3d2iA1 ARG 375 H 0.03 0.58 -0.16 -0.55 8.46 8.36 3d2iA1 ARG 375 HA 0.07 0.06 0.44 -0.75 4.34 4.15 3d2iA1 ARG 375 HB2 0.03 0.08 0.05 -0.04 1.90 2.02 3d2iA1 ARG 375 HB3 0.06 -0.11 0.07 -0.04 1.80 1.78 3d2iA1 ARG 375 HG2 0.06 -0.02 -0.04 -0.04 1.67 1.63 3d2iA1 ARG 375 HG3 0.06 0.16 -0.03 -0.04 1.67 1.82 3d2iA1 ARG 375 HD2 0.12 -0.05 -0.06 -0.04 3.22 3.19 3d2iA1 ARG 375 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.23 3d2iA1 LEU 376 H -0.03 0.33 -0.37 -0.55 8.37 7.76 3d2iA1 LEU 376 HA 0.03 -0.01 0.83 -0.75 4.35 4.44 3d2iA1 LEU 376 HB2 -0.09 0.13 0.12 -0.04 1.64 1.76 3d2iA1 LEU 376 HB3 -0.15 -0.03 0.02 -0.04 1.64 1.44 3d2iA1 LEU 376 HG -0.02 0.23 0.03 -0.04 1.64 1.84 3d2iA1 LEU 376 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.81 3d2iA1 LEU 376 HD23 -0.05 -0.03 -0.14 -0.04 0.89 0.63 3d2iA1 LEU 377 H -0.14 0.72 0.09 -0.55 8.37 8.50 3d2iA1 LEU 377 HA -0.63 0.02 0.57 -0.75 4.35 3.55 3d2iA1 LEU 377 HB2 -0.25 0.05 0.18 -0.04 1.64 1.59 3d2iA1 LEU 377 HB3 -0.61 -0.03 0.04 -0.04 1.64 1.00 3d2iA1 LEU 377 HG -0.56 0.11 0.00 -0.04 1.64 1.16 3d2iA1 LEU 377 HD13 -1.38 -0.01 -0.11 -0.04 0.93 -0.61 3d2iA1 LEU 377 HD23 -1.16 -0.04 -0.16 -0.04 0.89 -0.51 3d2iA1 LYS 378 H 0.35 0.44 0.08 -0.55 8.42 8.74 3d2iA1 LYS 378 HA 0.28 0.16 0.85 -0.75 4.32 4.86 3d2iA1 LYS 378 HB2 0.17 0.03 -0.05 -0.04 1.87 1.98 3d2iA1 LYS 378 HB3 0.16 -0.15 -0.02 -0.04 1.79 1.73 3d2iA1 LYS 378 HG2 0.13 0.12 -0.68 -0.04 1.46 1.00 3d2iA1 LYS 378 HG3 0.11 0.04 -0.24 -0.04 1.46 1.33 3d2iA1 LYS 378 HD2 0.13 -0.08 0.03 -0.04 1.69 1.73 3d2iA1 LYS 378 HD3 0.11 0.14 -0.05 -0.04 1.68 1.84 3d2iA1 LYS 378 HE2 0.09 -0.08 -0.06 -0.04 2.99 2.89 3d2iA1 LYS 378 HE3 0.07 -0.06 -0.02 -0.04 2.99 2.94 3d2iA1 HIS 379 H 0.30 0.20 0.10 -0.55 8.41 8.47 3d2iA1 HIS 379 HA -0.03 0.08 0.39 -0.75 4.63 4.31 3d2iA1 HIS 379 HB2 0.05 0.12 0.12 -0.04 3.26 3.52 3d2iA1 HIS 379 HB3 0.03 -0.08 0.09 -0.04 3.20 3.19 3d2iA1 HIS 379 HD2 -0.10 0.41 0.16 -0.04 6.97 7.40 3d2iA1 HIS 379 HE1 -0.08 -0.05 -0.02 -0.04 7.75 7.56 3d2iA1 ASN 380 H 0.17 0.09 -0.14 -0.55 8.53 8.10 3d2iA1 ASN 380 HA 0.09 0.05 0.61 -0.75 4.76 4.76 3d2iA1 ASN 380 HB2 0.09 0.05 0.10 -0.04 2.88 3.08 3d2iA1 ASN 380 HB3 0.08 -0.02 0.10 -0.04 2.79 2.90 3d2iA1 ASN 380 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 3d2iA1 ASN 380 HD22 0.05 0.04 0.01 -0.04 7.74 7.80 3d2iA1 ALA 381 H 0.00 0.19 0.24 -0.55 8.40 8.28 3d2iA1 ALA 381 HA 0.05 0.21 0.38 -0.75 4.34 4.22 3d2iA1 ALA 381 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 3d2iA1 SER 382 H 0.03 0.05 -0.14 -0.55 8.46 7.86 3d2iA1 SER 382 HA 0.04 0.09 0.41 -0.75 4.49 4.28 3d2iA1 SER 382 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 3d2iA1 SER 382 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 3d2iA1 GLN 383 H 0.06 0.20 -0.55 -0.55 8.47 7.63 3d2iA1 GLN 383 HA 0.05 0.10 0.67 -0.75 4.36 4.43 3d2iA1 GLN 383 HB2 0.08 0.15 0.06 -0.04 2.15 2.39 3d2iA1 GLN 383 HB3 0.07 0.02 -0.03 -0.04 2.02 2.03 3d2iA1 GLN 383 HG2 0.05 0.02 -0.05 -0.04 2.40 2.38 3d2iA1 GLN 383 HG3 0.05 -0.12 -0.08 -0.04 2.39 2.20 3d2iA1 GLN 383 HE21 0.04 0.01 0.00 -0.04 6.97 6.99 3d2iA1 GLN 383 HE22 0.05 -0.06 -0.01 -0.04 7.69 7.63 3d2iA1 ARG 384 H 0.09 0.14 -0.09 -0.55 8.46 8.04 3d2iA1 ARG 384 HA 0.09 0.19 0.41 -0.75 4.34 4.27 3d2iA1 ARG 384 HB2 0.10 -0.01 0.16 -0.04 1.90 2.10 3d2iA1 ARG 384 HB3 0.11 -0.01 0.11 -0.04 1.80 1.97 3d2iA1 ARG 384 HG2 0.18 0.18 0.14 -0.04 1.67 2.12 3d2iA1 ARG 384 HG3 0.14 0.03 0.12 -0.04 1.67 1.92 3d2iA1 ARG 384 HD2 0.14 -0.09 0.16 -0.04 3.22 3.40 3d2iA1 ARG 384 HD3 0.27 -0.04 0.11 -0.04 3.22 3.53 3d2iA1 LEU 385 H 0.07 0.35 0.21 -0.55 8.37 8.45 3d2iA1 LEU 385 HA 0.07 0.01 0.40 -0.75 4.35 4.07 3d2iA1 LEU 385 HB2 0.06 0.15 0.03 -0.04 1.64 1.83 3d2iA1 LEU 385 HB3 0.06 -0.04 -0.11 -0.04 1.64 1.51 3d2iA1 LEU 385 HG 0.08 -0.16 0.02 -0.04 1.64 1.54 3d2iA1 LEU 385 HD13 0.08 0.02 -0.00 -0.04 0.93 0.99 3d2iA1 LEU 385 HD23 0.10 0.01 -0.19 -0.04 0.89 0.77 3d2iA1 THR 386 H 0.07 0.04 0.18 -0.55 8.28 8.02 3d2iA1 THR 386 HA 0.08 0.26 0.76 -0.75 4.39 4.74 3d2iA1 THR 386 HB 0.07 -0.02 0.16 -0.04 4.32 4.49 3d2iA1 THR 386 HG23 0.06 0.06 0.04 -0.04 1.22 1.33 3d2iA1 LEU 387 H 0.08 0.22 0.14 -0.55 8.37 8.26 3d2iA1 LEU 387 HA 0.06 0.12 0.41 -0.75 4.35 4.18 3d2iA1 LEU 387 HB2 0.05 -0.01 0.11 -0.04 1.64 1.75 3d2iA1 LEU 387 HB3 0.03 0.08 0.02 -0.04 1.64 1.72 3d2iA1 LEU 387 HG 0.09 -0.02 0.03 -0.04 1.64 1.70 3d2iA1 LEU 387 HD13 -0.13 0.04 -0.11 -0.04 0.93 0.69 3d2iA1 LEU 387 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3d2iA1 ALA 388 H 0.06 0.08 -0.17 -0.55 8.40 7.82 3d2iA1 ALA 388 HA 0.05 0.14 0.45 -0.75 4.34 4.23 3d2iA1 ALA 388 HB3 0.05 0.03 0.03 -0.04 1.41 1.47 3d2iA1 GLU 389 H 0.06 0.04 -0.24 -0.55 8.60 7.91 3d2iA1 GLU 389 HA 0.07 0.11 0.45 -0.75 4.29 4.18 3d2iA1 GLU 389 HB2 0.07 -0.04 0.15 -0.04 2.09 2.23 3d2iA1 GLU 389 HB3 0.10 0.06 -0.05 -0.04 1.99 2.05 3d2iA1 GLU 389 HG2 0.06 0.06 0.01 -0.04 2.34 2.43 3d2iA1 GLU 389 HG3 0.06 -0.06 0.01 -0.04 2.34 2.31 3d2iA1 VAL 390 H 0.08 0.50 -0.20 -0.55 8.24 8.07 3d2iA1 VAL 390 HA 0.10 0.02 0.42 -0.75 4.13 3.92 3d2iA1 VAL 390 HB 0.07 0.06 0.13 -0.04 2.12 2.33 3d2iA1 VAL 390 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.82 3d2iA1 VAL 390 HG23 0.05 0.04 -0.13 -0.04 0.95 0.86 3d2iA1 LEU 391 H 0.08 0.52 -0.15 -0.55 8.37 8.27 3d2iA1 LEU 391 HA 0.08 0.02 0.37 -0.75 4.35 4.06 3d2iA1 LEU 391 HB2 0.06 0.06 0.13 -0.04 1.64 1.85 3d2iA1 LEU 391 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.63 3d2iA1 LEU 391 HG 0.06 -0.01 0.04 -0.04 1.64 1.69 3d2iA1 LEU 391 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.79 3d2iA1 LEU 391 HD23 0.05 0.00 0.04 -0.04 0.89 0.94 3d2iA1 GLU 392 H 0.09 0.23 -0.49 -0.55 8.60 7.88 3d2iA1 GLU 392 HA 0.05 0.14 0.68 -0.75 4.29 4.42 3d2iA1 GLU 392 HB2 0.05 0.10 0.07 -0.04 2.09 2.27 3d2iA1 GLU 392 HB3 0.05 -0.03 0.03 -0.04 1.99 2.00 3d2iA1 GLU 392 HG2 0.03 -0.05 0.02 -0.04 2.34 2.30 3d2iA1 GLU 392 HG3 0.03 -0.01 0.11 -0.04 2.34 2.43 3d2iA1 HIS 393 H 0.20 0.28 -0.46 -0.55 8.41 7.89 3d2iA1 HIS 393 HA 0.07 0.09 0.49 -0.75 4.63 4.52 3d2iA1 HIS 393 HB2 0.09 0.16 0.20 -0.04 3.26 3.68 3d2iA1 HIS 393 HB3 0.15 -0.00 0.16 -0.04 3.20 3.46 3d2iA1 HIS 393 HD2 0.06 0.07 0.00 -0.04 6.97 7.06 3d2iA1 HIS 393 HE1 0.08 0.12 0.14 -0.04 7.75 8.06 3d2iA1 PRO 394 HA -0.01 0.14 0.38 -0.51 4.44 4.44 3d2iA1 PRO 394 HB2 -0.07 -0.07 0.10 -0.04 2.28 2.20 3d2iA1 PRO 394 HB3 -0.04 0.06 0.09 -0.04 2.02 2.09 3d2iA1 PRO 394 HG2 -0.21 0.03 0.11 -0.04 2.03 1.92 3d2iA1 PRO 394 HG3 -0.11 0.10 0.13 -0.04 2.03 2.12 3d2iA1 PRO 394 HD2 -1.11 0.05 0.23 -0.04 3.68 2.80 3d2iA1 PRO 394 HD3 -0.22 0.26 0.28 -0.04 3.65 3.93 3d2iA1 TRP 395 H 0.36 0.15 -0.11 -0.55 7.97 7.83 3d2iA1 TRP 395 HA 0.06 0.07 0.43 -0.75 4.62 4.43 3d2iA1 TRP 395 HB2 0.16 -0.08 0.04 -0.04 3.23 3.31 3d2iA1 TRP 395 HB3 0.32 0.09 -0.05 -0.04 3.23 3.55 3d2iA1 TRP 395 HD1 0.03 -0.04 -0.00 -0.04 7.22 7.17 3d2iA1 TRP 395 HE1 0.01 -0.00 0.00 -0.04 10.20 10.17 3d2iA1 TRP 395 HE3 0.01 0.04 -0.28 -0.04 7.59 7.31 3d2iA1 TRP 395 HZ2 0.03 -0.03 0.02 -0.04 7.44 7.43 3d2iA1 TRP 395 HZ3 0.03 0.04 -0.12 -0.04 7.13 7.03 3d2iA1 TRP 395 HH2 0.07 0.01 -0.07 -0.04 7.19 7.16 3d2iA1 ILE 396 H 0.53 0.11 -0.32 -0.55 8.25 8.03 3d2iA1 ILE 396 HA -0.10 -0.02 0.48 -0.75 4.18 3.80 3d2iA1 ILE 396 HB 0.25 0.12 0.11 -0.04 1.89 2.33 3d2iA1 ILE 396 HG12 0.42 -0.15 -0.01 -0.04 1.49 1.71 3d2iA1 ILE 396 HG13 0.19 0.17 0.01 -0.04 1.21 1.53 3d2iA1 ILE 396 HG23 0.07 0.02 -0.13 -0.04 0.93 0.85 3d2iA1 ILE 396 HD13 0.24 -0.02 -0.02 -0.04 0.88 1.04 3d2iA1 LYS 397 H 0.07 0.65 -0.11 -0.55 8.42 8.48 3d2iA1 LYS 397 HA -0.02 0.05 0.39 -0.75 4.32 3.99 3d2iA1 LYS 397 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 3d2iA1 LYS 397 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.65 3d2iA1 LYS 397 HG2 0.01 -0.01 0.02 -0.04 1.46 1.45 3d2iA1 LYS 397 HG3 0.04 0.08 -0.12 -0.04 1.46 1.42 3d2iA1 LYS 397 HD2 0.01 0.04 -0.06 -0.04 1.69 1.65 3d2iA1 LYS 397 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.56 3d2iA1 LYS 397 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3d2iA1 LYS 397 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 3d2iA1 ALA 398 H -0.08 0.31 -0.32 -0.55 8.40 7.77 3d2iA1 ALA 398 HA -0.08 0.06 0.43 -0.75 4.34 4.00 3d2iA1 ALA 398 HB3 -0.11 -0.02 0.09 -0.04 1.41 1.33 3d2iA1 ASN 399 H -0.37 0.31 -0.19 -0.55 8.53 7.73 3d2iA1 ASN 399 HA -0.24 0.13 0.64 -0.75 4.76 4.54 3d2iA1 ASN 399 HB2 -0.91 0.08 0.05 -0.04 2.88 2.07 3d2iA1 ASN 399 HB3 -0.44 -0.10 -0.20 -0.04 2.79 2.01 3d2iA1 ASN 399 HD21 -0.18 -0.05 -0.07 -0.04 7.03 6.69 3d2iA1 ASN 399 HD22 -0.21 -0.00 -0.09 -0.04 7.74 7.40 3d2iA1 SER 400 H -0.19 0.35 -0.15 -0.55 8.46 7.92 3d2iA1 SER 400 HA -0.15 -0.04 0.39 -0.75 4.49 3.94 3d2iA1 SER 400 HB2 -0.10 0.11 0.03 -0.04 3.95 3.95 3d2iA1 SER 400 HB3 -0.07 0.08 0.00 -0.04 3.93 3.90 3d2iA1 SER 401 H -0.10 0.04 0.07 -0.55 8.46 7.93 3d2iA1 SER 401 HA -0.07 0.26 0.64 -0.75 4.49 4.57 3d2iA1 SER 401 HB2 -0.09 -0.02 0.10 -0.04 3.95 3.89 3d2iA1 SER 401 HB3 -0.07 0.01 0.06 -0.04 3.93 3.89