============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 1 1.040 66.041 29.042 30.959 -99.200 -91.000 TRP6 1 1.020 65.632 31.365 30.828 -99.200 -91.000 PHE 6 1.000 60.501 30.351 28.910 -99.200 -91.000 PHE 17 1.000 57.497 20.406 13.014 -99.200 -91.000 TYR 21 0.840 51.197 25.731 22.962 -99.200 -91.000 PHE 30 1.000 66.034 34.974 21.671 -99.200 -91.000 PHE 38 1.000 50.393 17.259 27.219 -99.200 -91.000 HIS 49 0.900 66.324 6.532 32.555 -99.200 -91.000 HIS 60 0.900 75.919 20.475 27.214 -99.200 -91.000 HIS 63 0.900 75.904 23.094 11.308 -99.200 -91.000 TYR 70 0.840 67.587 29.371 21.740 -99.200 -91.000 TYR 72 0.840 67.388 19.584 29.348 -99.200 -91.000 PHE 73 1.000 60.828 25.242 31.498 -99.200 -91.000 HIS 74 0.900 61.781 18.282 36.184 -99.200 -91.000 TYR 80 0.840 56.743 23.057 30.749 -99.200 -91.000 TYR 85 0.840 59.079 31.890 15.079 -99.200 -91.000 TYR 92 0.840 54.187 20.626 2.429 -99.200 -91.000 PHE 101 1.000 62.438 25.065 -3.052 -99.200 -91.000 TYR 109 0.840 66.523 25.866 0.473 -99.200 -91.000 TYR 119 0.840 78.114 20.294 14.573 -99.200 -91.000 HIS 121 0.900 75.752 11.507 9.441 -99.200 -91.000 HIS 127 0.900 68.864 12.707 10.564 -99.200 -91.000 PHE 148 1.000 67.016 17.525 15.702 -99.200 -91.000 TRP 150 1.040 60.138 7.472 17.352 -99.200 -91.000 TRP6 150 1.020 60.127 7.360 14.976 -99.200 -91.000 TYR 159 0.840 60.364 -12.589 19.038 -99.200 -91.000 HIS 170 0.900 65.808 7.899 8.891 -99.200 -91.000 TRP 177 1.040 66.685 6.539 -0.893 -99.200 -91.000 TRP6 177 1.020 66.987 5.177 -2.802 -99.200 -91.000 TYR 184 0.840 62.910 13.576 -9.146 -99.200 -91.000 PHE 186 1.000 65.109 20.675 -1.173 -99.200 -91.000 PHE 193 1.000 62.510 6.529 -5.854 -99.200 -91.000 HIS 196 0.900 45.536 7.726 -5.065 -99.200 -91.000 TYR 198 0.840 49.979 0.161 1.297 -99.200 -91.000 TYR 202 0.840 55.948 -0.263 1.104 -99.200 -91.000 PHE 210 1.000 65.459 8.505 -10.407 -99.200 -91.000 PHE 212 1.000 67.167 12.585 -13.122 -99.200 -91.000 PHE 215 1.000 61.636 20.781 -14.778 -99.200 -91.000 HIS 230 0.900 68.308 -2.320 -4.239 -99.200 -91.000 HIS 244 0.900 77.943 16.479 -8.765 -99.200 -91.000 TRP 246 1.040 73.780 21.010 -10.604 -99.200 -91.000 TRP6 246 1.020 72.471 21.051 -8.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dj5A1 TRP 141 HA -0.27 -0.10 0.17 -0.75 4.62 3.67 3dj5A1 TRP 141 HB2 -0.13 0.01 -0.13 -0.04 3.23 2.94 3dj5A1 TRP 141 HB3 -0.32 -0.03 -0.15 -0.04 3.23 2.70 3dj5A1 TRP 141 HD1 0.05 0.03 -0.05 -0.04 7.22 7.21 3dj5A1 TRP 141 HE1 0.01 0.08 -0.05 -0.04 10.20 10.20 3dj5A1 TRP 141 HE3 -0.40 -0.06 0.01 -0.04 7.59 7.10 3dj5A1 TRP 141 HZ2 -0.08 0.04 -0.03 -0.04 7.44 7.34 3dj5A1 TRP 141 HZ3 -0.34 -0.05 0.02 -0.04 7.13 6.72 3dj5A1 TRP 141 HH2 -0.14 -0.03 -0.01 -0.04 7.19 6.97 3dj5A1 THR 142 H -0.14 0.14 0.10 -0.55 8.28 7.83 3dj5A1 THR 142 HA -0.42 0.24 0.70 -0.75 4.39 4.16 3dj5A1 THR 142 HB -0.07 -0.09 0.12 -0.04 4.32 4.25 3dj5A1 THR 142 HG23 -0.10 0.05 -0.14 -0.04 1.22 0.98 3dj5A1 LEU 143 H 0.01 0.19 0.08 -0.55 8.37 8.11 3dj5A1 LEU 143 HA 0.15 0.11 0.27 -0.75 4.35 4.13 3dj5A1 LEU 143 HB2 0.02 -0.03 0.11 -0.04 1.64 1.70 3dj5A1 LEU 143 HB3 0.03 0.04 -0.01 -0.04 1.64 1.66 3dj5A1 LEU 143 HG -0.26 -0.03 -0.04 -0.04 1.64 1.27 3dj5A1 LEU 143 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 3dj5A1 LEU 143 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 3dj5A1 GLU 144 H -0.01 0.03 -0.28 -0.55 8.60 7.80 3dj5A1 GLU 144 HA 0.01 0.16 0.33 -0.75 4.29 4.03 3dj5A1 GLU 144 HB2 -0.03 -0.01 -0.01 -0.04 2.09 1.99 3dj5A1 GLU 144 HB3 -0.02 0.06 0.07 -0.04 1.99 2.06 3dj5A1 GLU 144 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 3dj5A1 GLU 144 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 3dj5A1 ASP 145 H -0.08 0.40 -0.49 -0.55 8.40 7.67 3dj5A1 ASP 145 HA -0.16 0.08 0.59 -0.75 4.63 4.39 3dj5A1 ASP 145 HB2 -0.51 0.21 0.07 -0.04 2.71 2.44 3dj5A1 ASP 145 HB3 -0.35 -0.08 0.13 -0.04 2.70 2.35 3dj5A1 PHE 146 H 0.06 0.44 -0.28 -0.55 8.34 8.01 3dj5A1 PHE 146 HA -0.02 0.20 1.06 -0.75 4.62 5.11 3dj5A1 PHE 146 HB2 -0.01 0.05 -0.05 -0.04 3.15 3.11 3dj5A1 PHE 146 HB3 -0.02 0.02 -0.19 -0.04 3.06 2.83 3dj5A1 PHE 146 HD2 -0.06 0.04 -0.25 -0.04 7.28 6.97 3dj5A1 PHE 146 HE2 -0.39 -0.01 -0.22 -0.04 7.38 6.72 3dj5A1 PHE 146 HZ -0.90 0.03 -0.17 -0.04 7.32 6.24 3dj5A1 ASP 147 H 0.09 0.66 0.29 -0.55 8.40 8.90 3dj5A1 ASP 147 HA 0.04 0.13 0.85 -0.75 4.63 4.90 3dj5A1 ASP 147 HB2 0.03 -0.05 0.12 -0.04 2.71 2.76 3dj5A1 ASP 147 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 3dj5A1 ILE 148 H 0.01 0.18 0.08 -0.55 8.25 7.97 3dj5A1 ILE 148 HA 0.01 0.12 0.76 -0.75 4.18 4.31 3dj5A1 ILE 148 HB -0.09 -0.03 0.10 -0.04 1.89 1.83 3dj5A1 ILE 148 HG12 -0.04 0.00 -0.15 -0.04 1.49 1.26 3dj5A1 ILE 148 HG13 0.03 -0.05 -0.37 -0.04 1.21 0.79 3dj5A1 ILE 148 HG23 -0.31 0.03 -0.14 -0.04 0.93 0.47 3dj5A1 ILE 148 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 3dj5A1 GLY 149 H 0.02 0.78 0.29 -0.55 8.43 8.98 3dj5A1 GLY 149 HA2 0.01 0.11 0.69 -0.51 4.01 4.31 3dj5A1 GLY 149 HA3 0.01 -0.06 0.34 -0.51 4.01 3.79 3dj5A1 ARG 150 H 0.02 0.07 0.16 -0.55 8.46 8.15 3dj5A1 ARG 150 HA 0.10 0.12 0.40 -0.75 4.34 4.22 3dj5A1 ARG 150 HB2 0.05 0.08 0.12 -0.04 1.90 2.10 3dj5A1 ARG 150 HB3 0.03 -0.02 0.14 -0.04 1.80 1.91 3dj5A1 ARG 150 HG2 -0.01 -0.08 0.11 -0.04 1.67 1.65 3dj5A1 ARG 150 HG3 0.02 0.05 -0.19 -0.04 1.67 1.51 3dj5A1 ARG 150 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 3dj5A1 ARG 150 HD3 0.01 -0.01 0.03 -0.04 3.22 3.22 3dj5A1 PRO 151 HA -0.17 0.24 0.76 -0.51 4.44 4.76 3dj5A1 PRO 151 HB2 -0.07 -0.06 0.03 -0.04 2.28 2.14 3dj5A1 PRO 151 HB3 -0.09 0.04 0.15 -0.04 2.02 2.08 3dj5A1 PRO 151 HG2 0.04 -0.02 0.13 -0.04 2.03 2.14 3dj5A1 PRO 151 HG3 0.08 0.04 0.10 -0.04 2.03 2.21 3dj5A1 PRO 151 HD2 0.08 0.05 0.26 -0.04 3.68 4.03 3dj5A1 PRO 151 HD3 0.19 0.19 0.22 -0.04 3.65 4.20 3dj5A1 LEU 152 H -0.15 0.82 0.33 -0.55 8.37 8.83 3dj5A1 LEU 152 HA 0.02 0.14 0.91 -0.75 4.35 4.67 3dj5A1 LEU 152 HB2 -0.04 -0.01 -0.12 -0.04 1.64 1.44 3dj5A1 LEU 152 HB3 0.02 0.00 -0.07 -0.04 1.64 1.55 3dj5A1 LEU 152 HG -0.00 -0.05 -0.20 -0.04 1.64 1.36 3dj5A1 LEU 152 HD13 0.08 0.00 -0.18 -0.04 0.93 0.79 3dj5A1 LEU 152 HD23 0.07 0.03 -0.07 -0.04 0.89 0.87 3dj5A1 GLY 153 H 0.06 0.21 0.14 -0.55 8.43 8.31 3dj5A1 GLY 153 HA2 0.16 0.07 0.31 -0.51 4.01 4.04 3dj5A1 GLY 153 HA3 0.26 0.10 0.30 -0.51 4.01 4.16 3dj5A1 LYS 154 H 0.03 0.14 -0.34 -0.55 8.42 7.70 3dj5A1 LYS 154 HA 0.01 0.07 0.25 -0.75 4.32 3.89 3dj5A1 LYS 154 HB2 0.04 -0.06 -0.21 -0.04 1.87 1.59 3dj5A1 LYS 154 HB3 0.01 0.08 0.12 -0.04 1.79 1.97 3dj5A1 LYS 154 HG2 0.01 0.02 0.09 -0.04 1.46 1.54 3dj5A1 LYS 154 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 3dj5A1 LYS 154 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 3dj5A1 LYS 154 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 3dj5A1 LYS 154 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 3dj5A1 LYS 154 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 3dj5A1 GLY 155 H 0.00 0.19 -0.27 -0.55 8.43 7.80 3dj5A1 GLY 155 HA2 -0.02 0.16 0.32 -0.51 4.01 3.96 3dj5A1 GLY 155 HA3 -0.02 0.09 0.38 -0.51 4.01 3.96 3dj5A1 LYS 156 H -0.01 0.55 -0.43 -0.55 8.42 7.97 3dj5A1 LYS 156 HA -0.16 0.07 0.40 -0.75 4.32 3.88 3dj5A1 LYS 156 HB2 -0.22 0.03 0.09 -0.04 1.87 1.73 3dj5A1 LYS 156 HB3 -0.40 -0.05 0.06 -0.04 1.79 1.36 3dj5A1 LYS 156 HG2 -0.07 0.12 0.04 -0.04 1.46 1.50 3dj5A1 LYS 156 HG3 -0.10 -0.05 0.04 -0.04 1.46 1.31 3dj5A1 LYS 156 HD2 -0.19 -0.04 0.02 -0.04 1.69 1.44 3dj5A1 LYS 156 HD3 -0.13 0.00 0.01 -0.04 1.68 1.53 3dj5A1 LYS 156 HE2 -0.07 0.04 0.01 -0.04 2.99 2.94 3dj5A1 LYS 156 HE3 -0.12 -0.04 0.00 -0.04 2.99 2.79 3dj5A1 PHE 157 H 0.12 0.08 -0.36 -0.55 8.34 7.63 3dj5A1 PHE 157 HA -0.03 0.19 0.77 -0.75 4.62 4.80 3dj5A1 PHE 157 HB2 -0.04 0.02 -0.06 -0.04 3.15 3.03 3dj5A1 PHE 157 HB3 -0.02 -0.01 0.09 -0.04 3.06 3.08 3dj5A1 PHE 157 HD2 -0.01 -0.03 -0.02 -0.04 7.28 7.18 3dj5A1 PHE 157 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 3dj5A1 PHE 157 HZ -0.01 0.22 0.06 -0.04 7.32 7.55 3dj5A1 GLY 158 H -0.01 0.44 -0.36 -0.55 8.43 7.94 3dj5A1 GLY 158 HA2 -0.03 0.07 0.28 -0.51 4.01 3.81 3dj5A1 GLY 158 HA3 -0.03 0.09 0.58 -0.51 4.01 4.14 3dj5A1 ASN 159 H -0.12 0.19 0.16 -0.55 8.53 8.22 3dj5A1 ASN 159 HA -0.19 0.09 0.70 -0.75 4.76 4.60 3dj5A1 ASN 159 HB2 -0.20 0.19 0.33 -0.04 2.88 3.15 3dj5A1 ASN 159 HB3 0.04 -0.01 0.13 -0.04 2.79 2.91 3dj5A1 ASN 159 HD21 0.12 0.02 -0.00 -0.04 7.03 7.12 3dj5A1 ASN 159 HD22 -0.05 -0.06 0.06 -0.04 7.74 7.65 3dj5A1 VAL 160 H -0.32 0.31 0.24 -0.55 8.24 7.92 3dj5A1 VAL 160 HA -0.12 0.29 1.02 -0.75 4.13 4.58 3dj5A1 VAL 160 HB -0.09 0.04 0.01 -0.04 2.12 2.03 3dj5A1 VAL 160 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.62 3dj5A1 VAL 160 HG23 -0.02 -0.01 -0.39 -0.04 0.95 0.49 3dj5A1 TYR 161 H 0.06 0.62 0.29 -0.55 8.29 8.71 3dj5A1 TYR 161 HA -0.01 0.14 0.98 -0.75 4.56 4.93 3dj5A1 TYR 161 HB2 -0.01 -0.06 -0.04 -0.04 3.06 2.91 3dj5A1 TYR 161 HB3 -0.01 0.19 -0.17 -0.04 2.98 2.96 3dj5A1 TYR 161 HD2 0.01 0.14 -0.17 -0.04 7.15 7.08 3dj5A1 TYR 161 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.73 3dj5A1 LEU 162 H 0.04 0.66 0.17 -0.55 8.37 8.70 3dj5A1 LEU 162 HA -0.14 0.13 0.76 -0.75 4.35 4.35 3dj5A1 LEU 162 HB2 -0.13 0.02 0.13 -0.04 1.64 1.62 3dj5A1 LEU 162 HB3 -0.06 -0.17 0.14 -0.04 1.64 1.51 3dj5A1 LEU 162 HG -0.22 0.06 -0.08 -0.04 1.64 1.36 3dj5A1 LEU 162 HD13 -0.87 0.03 0.04 -0.04 0.93 0.09 3dj5A1 LEU 162 HD23 -0.19 -0.02 -0.00 -0.04 0.89 0.64 3dj5A1 ALA 163 H -0.10 0.75 0.44 -0.55 8.40 8.94 3dj5A1 ALA 163 HA 0.00 0.22 0.90 -0.75 4.34 4.71 3dj5A1 ALA 163 HB3 0.01 -0.02 -0.18 -0.04 1.41 1.17 3dj5A1 ARG 164 H 0.07 0.54 0.26 -0.55 8.46 8.78 3dj5A1 ARG 164 HA 0.02 0.36 0.82 -0.75 4.34 4.78 3dj5A1 ARG 164 HB2 -0.02 -0.01 -0.18 -0.04 1.90 1.65 3dj5A1 ARG 164 HB3 0.01 -0.08 0.02 -0.04 1.80 1.71 3dj5A1 ARG 164 HG2 0.02 0.07 -0.38 -0.04 1.67 1.34 3dj5A1 ARG 164 HG3 -0.01 0.17 -0.40 -0.04 1.67 1.39 3dj5A1 ARG 164 HD2 -0.00 -0.07 -0.10 -0.04 3.22 3.00 3dj5A1 ARG 164 HD3 0.00 0.00 -0.08 -0.04 3.22 3.11 3dj5A1 GLU 165 H 0.10 0.56 0.12 -0.55 8.60 8.83 3dj5A1 GLU 165 HA -0.19 0.22 0.73 -0.75 4.29 4.30 3dj5A1 GLU 165 HB2 0.00 0.09 0.09 -0.04 2.09 2.24 3dj5A1 GLU 165 HB3 0.03 -0.21 0.14 -0.04 1.99 1.91 3dj5A1 GLU 165 HG2 -0.56 0.13 0.08 -0.04 2.34 1.94 3dj5A1 GLU 165 HG3 -0.24 0.05 0.01 -0.04 2.34 2.12 3dj5A1 ARG 166 H -0.14 0.77 0.34 -0.55 8.46 8.87 3dj5A1 ARG 166 HA -0.01 0.06 0.12 -0.75 4.34 3.75 3dj5A1 ARG 166 HB2 -0.06 -0.02 0.08 -0.04 1.90 1.86 3dj5A1 ARG 166 HB3 -0.03 -0.00 -0.02 -0.04 1.80 1.70 3dj5A1 ARG 166 HG2 -0.01 -0.05 -0.15 -0.04 1.67 1.42 3dj5A1 ARG 166 HG3 -0.06 0.06 -0.53 -0.04 1.67 1.10 3dj5A1 ARG 166 HD2 -0.02 0.14 -0.22 -0.04 3.22 3.08 3dj5A1 ARG 166 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.09 3dj5A1 GLN 167 H -0.03 0.06 -0.08 -0.55 8.47 7.87 3dj5A1 GLN 167 HA -0.01 0.17 0.48 -0.75 4.36 4.24 3dj5A1 GLN 167 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.15 3dj5A1 GLN 167 HB3 -0.01 0.04 0.00 -0.04 2.02 2.01 3dj5A1 GLN 167 HG2 -0.03 0.04 0.00 -0.04 2.40 2.37 3dj5A1 GLN 167 HG3 -0.04 -0.05 -0.02 -0.04 2.39 2.24 3dj5A1 GLN 167 HE21 -0.07 0.00 -0.01 -0.04 6.97 6.85 3dj5A1 GLN 167 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.59 3dj5A1 SER 168 H 0.03 0.01 -0.12 -0.55 8.46 7.83 3dj5A1 SER 168 HA 0.02 0.22 0.69 -0.75 4.49 4.67 3dj5A1 SER 168 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 3dj5A1 SER 168 HB3 0.03 0.00 0.04 -0.04 3.93 3.96 3dj5A1 LYS 169 H 0.03 0.34 -0.25 -0.55 8.42 7.98 3dj5A1 LYS 169 HA 0.03 0.11 0.20 -0.75 4.32 3.90 3dj5A1 LYS 169 HB2 0.04 0.11 0.16 -0.04 1.87 2.13 3dj5A1 LYS 169 HB3 0.01 -0.07 0.13 -0.04 1.79 1.83 3dj5A1 LYS 169 HG2 0.02 0.05 -0.42 -0.04 1.46 1.07 3dj5A1 LYS 169 HG3 0.01 -0.06 -0.07 -0.04 1.46 1.30 3dj5A1 LYS 169 HD2 0.01 0.07 -0.20 -0.04 1.69 1.53 3dj5A1 LYS 169 HD3 0.00 0.01 -0.07 -0.04 1.68 1.58 3dj5A1 LYS 169 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 3dj5A1 LYS 169 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.88 3dj5A1 PHE 170 H 0.17 -0.06 -0.36 -0.55 8.34 7.54 3dj5A1 PHE 170 HA -0.01 0.08 0.41 -0.75 4.62 4.35 3dj5A1 PHE 170 HB2 -0.04 0.03 0.02 -0.04 3.15 3.11 3dj5A1 PHE 170 HB3 -0.07 -0.11 0.05 -0.04 3.06 2.88 3dj5A1 PHE 170 HD2 -0.10 -0.05 -0.11 -0.04 7.28 6.99 3dj5A1 PHE 170 HE2 -0.20 -0.03 -0.01 -0.04 7.38 7.09 3dj5A1 PHE 170 HZ 0.04 -0.04 0.04 -0.04 7.32 7.32 3dj5A1 ILE 171 H -0.54 0.12 0.25 -0.55 8.25 7.53 3dj5A1 ILE 171 HA -0.17 0.25 0.92 -0.75 4.18 4.42 3dj5A1 ILE 171 HB -0.24 -0.05 0.20 -0.04 1.89 1.75 3dj5A1 ILE 171 HG12 -0.13 -0.00 0.01 -0.04 1.49 1.32 3dj5A1 ILE 171 HG13 -0.12 0.10 -0.01 -0.04 1.21 1.13 3dj5A1 ILE 171 HG23 -0.27 -0.00 -0.05 -0.04 0.93 0.57 3dj5A1 ILE 171 HD13 -0.08 -0.01 0.04 -0.04 0.88 0.78 3dj5A1 LEU 172 H -0.12 0.77 0.42 -0.55 8.37 8.89 3dj5A1 LEU 172 HA 0.06 -0.01 0.74 -0.75 4.35 4.39 3dj5A1 LEU 172 HB2 0.19 0.22 0.11 -0.04 1.64 2.12 3dj5A1 LEU 172 HB3 0.16 0.02 -0.20 -0.04 1.64 1.58 3dj5A1 LEU 172 HG 0.06 0.03 -0.26 -0.04 1.64 1.43 3dj5A1 LEU 172 HD13 -0.07 -0.03 -0.42 -0.04 0.93 0.37 3dj5A1 LEU 172 HD23 0.20 -0.02 -0.23 -0.04 0.89 0.81 3dj5A1 ALA 173 H 0.11 0.83 0.18 -0.55 8.40 8.97 3dj5A1 ALA 173 HA -0.00 0.25 1.09 -0.75 4.34 4.93 3dj5A1 ALA 173 HB3 0.07 -0.01 -0.11 -0.04 1.41 1.32 3dj5A1 LEU 174 H 0.02 0.67 0.26 -0.55 8.37 8.77 3dj5A1 LEU 174 HA -0.06 0.34 1.10 -0.75 4.35 4.98 3dj5A1 LEU 174 HB2 -0.17 -0.04 -0.13 -0.04 1.64 1.26 3dj5A1 LEU 174 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 3dj5A1 LEU 174 HG 0.01 0.03 -0.24 -0.04 1.64 1.41 3dj5A1 LEU 174 HD13 -0.40 0.04 -0.22 -0.04 0.93 0.31 3dj5A1 LEU 174 HD23 -0.12 -0.02 -0.18 -0.04 0.89 0.53 3dj5A1 LYS 175 H -0.02 0.62 0.32 -0.55 8.42 8.78 3dj5A1 LYS 175 HA -0.02 0.27 1.08 -0.75 4.32 4.90 3dj5A1 LYS 175 HB2 -0.02 -0.00 -0.02 -0.04 1.87 1.78 3dj5A1 LYS 175 HB3 -0.03 -0.07 0.15 -0.04 1.79 1.79 3dj5A1 LYS 175 HG2 -0.08 -0.08 -0.29 -0.04 1.46 0.97 3dj5A1 LYS 175 HG3 -0.06 0.10 -0.10 -0.04 1.46 1.36 3dj5A1 LYS 175 HD2 0.02 0.04 -0.07 -0.04 1.69 1.63 3dj5A1 LYS 175 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 3dj5A1 LYS 175 HE2 -0.02 -0.09 -0.09 -0.04 2.99 2.75 3dj5A1 LYS 175 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3dj5A1 VAL 176 H -0.05 0.80 0.35 -0.55 8.24 8.80 3dj5A1 VAL 176 HA -0.27 0.17 0.95 -0.75 4.13 4.23 3dj5A1 VAL 176 HB -0.06 -0.01 0.16 -0.04 2.12 2.17 3dj5A1 VAL 176 HG13 -0.27 -0.03 -0.16 -0.04 0.97 0.47 3dj5A1 VAL 176 HG23 0.22 0.02 -0.15 -0.04 0.95 1.00 3dj5A1 LEU 177 H -0.36 0.83 0.40 -0.55 8.37 8.70 3dj5A1 LEU 177 HA -0.39 0.13 0.95 -0.75 4.35 4.29 3dj5A1 LEU 177 HB2 -0.17 -0.06 0.10 -0.04 1.64 1.47 3dj5A1 LEU 177 HB3 -0.13 -0.01 0.00 -0.04 1.64 1.46 3dj5A1 LEU 177 HG -0.15 0.01 -0.24 -0.04 1.64 1.22 3dj5A1 LEU 177 HD13 -0.08 -0.00 -0.12 -0.04 0.93 0.69 3dj5A1 LEU 177 HD23 -0.09 0.02 -0.07 -0.04 0.89 0.71 3dj5A1 PHE 178 H -0.30 0.18 0.18 -0.55 8.34 7.85 3dj5A1 PHE 178 HA -0.06 0.23 0.86 -0.75 4.62 4.89 3dj5A1 PHE 178 HB2 -0.02 -0.08 0.22 -0.04 3.15 3.23 3dj5A1 PHE 178 HB3 -0.02 -0.00 0.15 -0.04 3.06 3.15 3dj5A1 PHE 178 HD2 -0.02 0.01 0.02 -0.04 7.28 7.25 3dj5A1 PHE 178 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 3dj5A1 PHE 178 HZ 0.05 0.03 -0.01 -0.04 7.32 7.34 3dj5A1 LYS 179 H 0.09 0.75 0.30 -0.55 8.42 9.01 3dj5A1 LYS 179 HA 0.03 0.02 0.35 -0.75 4.32 3.96 3dj5A1 LYS 179 HB2 0.05 0.07 0.06 -0.04 1.87 2.02 3dj5A1 LYS 179 HB3 0.03 0.02 -0.03 -0.04 1.79 1.76 3dj5A1 LYS 179 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.26 3dj5A1 LYS 179 HG3 0.03 -0.08 -0.46 -0.04 1.46 0.91 3dj5A1 LYS 179 HD2 0.07 0.11 -0.25 -0.04 1.69 1.58 3dj5A1 LYS 179 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 3dj5A1 LYS 179 HE2 -0.04 -0.07 -0.11 -0.04 2.99 2.73 3dj5A1 LYS 179 HE3 0.09 0.06 -0.19 -0.04 2.99 2.91 3dj5A1 THR 180 H 0.08 0.15 -0.13 -0.55 8.28 7.83 3dj5A1 THR 180 HA 0.03 0.10 0.43 -0.75 4.39 4.20 3dj5A1 THR 180 HB 0.01 0.03 0.11 -0.04 4.32 4.44 3dj5A1 THR 180 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 3dj5A1 GLN 181 H 0.11 0.11 -0.22 -0.55 8.47 7.93 3dj5A1 GLN 181 HA 0.04 0.11 0.56 -0.75 4.36 4.31 3dj5A1 GLN 181 HB2 0.12 0.05 0.18 -0.04 2.15 2.46 3dj5A1 GLN 181 HB3 0.05 0.06 0.02 -0.04 2.02 2.11 3dj5A1 GLN 181 HG2 0.06 0.05 0.02 -0.04 2.40 2.49 3dj5A1 GLN 181 HG3 0.14 -0.08 0.04 -0.04 2.39 2.45 3dj5A1 GLN 181 HE21 0.10 0.03 0.02 -0.04 6.97 7.08 3dj5A1 GLN 181 HE22 0.06 0.01 0.01 -0.04 7.69 7.73 3dj5A1 LEU 182 H 0.04 0.46 -0.03 -0.55 8.37 8.29 3dj5A1 LEU 182 HA 0.02 0.07 0.45 -0.75 4.35 4.13 3dj5A1 LEU 182 HB2 0.01 0.08 0.09 -0.04 1.64 1.78 3dj5A1 LEU 182 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 3dj5A1 LEU 182 HG -0.01 0.11 -0.09 -0.04 1.64 1.61 3dj5A1 LEU 182 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.68 3dj5A1 LEU 182 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 3dj5A1 GLU 183 H 0.03 0.71 -0.12 -0.55 8.60 8.66 3dj5A1 GLU 183 HA 0.02 -0.05 0.46 -0.75 4.29 3.97 3dj5A1 GLU 183 HB2 0.02 0.09 0.18 -0.04 2.09 2.34 3dj5A1 GLU 183 HB3 0.01 0.00 0.01 -0.04 1.99 1.98 3dj5A1 GLU 183 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 3dj5A1 GLU 183 HG3 0.02 -0.05 0.03 -0.04 2.34 2.31 3dj5A1 LYS 184 H 0.02 0.45 -0.14 -0.55 8.42 8.19 3dj5A1 LYS 184 HA 0.00 0.05 0.43 -0.75 4.32 4.05 3dj5A1 LYS 184 HB2 0.01 0.04 0.19 -0.04 1.87 2.07 3dj5A1 LYS 184 HB3 0.00 -0.03 0.08 -0.04 1.79 1.80 3dj5A1 LYS 184 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 3dj5A1 LYS 184 HG3 0.01 0.14 0.13 -0.04 1.46 1.70 3dj5A1 LYS 184 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 3dj5A1 LYS 184 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3dj5A1 LYS 184 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 3dj5A1 LYS 184 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3dj5A1 ALA 185 H 0.02 0.30 -0.34 -0.55 8.40 7.83 3dj5A1 ALA 185 HA 0.01 0.13 0.71 -0.75 4.34 4.44 3dj5A1 ALA 185 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 3dj5A1 GLY 186 H 0.02 0.28 -0.24 -0.55 8.43 7.94 3dj5A1 GLY 186 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 3dj5A1 GLY 186 HA3 0.01 0.11 0.46 -0.51 4.01 4.08 3dj5A1 VAL 187 H 0.03 0.39 -0.03 -0.55 8.24 8.09 3dj5A1 VAL 187 HA 0.05 0.20 0.55 -0.75 4.13 4.17 3dj5A1 VAL 187 HB 0.06 -0.06 0.09 -0.04 2.12 2.17 3dj5A1 VAL 187 HG13 0.10 0.05 -0.15 -0.04 0.97 0.93 3dj5A1 VAL 187 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 3dj5A1 GLU 188 H 0.05 0.19 -0.21 -0.55 8.60 8.09 3dj5A1 GLU 188 HA 0.02 0.05 0.25 -0.75 4.29 3.86 3dj5A1 GLU 188 HB2 0.17 0.01 0.01 -0.04 2.09 2.24 3dj5A1 GLU 188 HB3 0.05 0.04 -0.03 -0.04 1.99 2.01 3dj5A1 GLU 188 HG2 0.03 0.03 -0.08 -0.04 2.34 2.29 3dj5A1 GLU 188 HG3 0.03 -0.07 -0.19 -0.04 2.34 2.07 3dj5A1 HIS 189 H 0.23 0.17 -0.14 -0.55 8.41 8.13 3dj5A1 HIS 189 HA -0.01 0.09 0.46 -0.75 4.63 4.41 3dj5A1 HIS 189 HB2 -0.01 0.04 0.07 -0.04 3.26 3.33 3dj5A1 HIS 189 HB3 -0.01 0.05 -0.02 -0.04 3.20 3.18 3dj5A1 HIS 189 HD2 -0.01 -0.11 -0.06 -0.04 6.97 6.74 3dj5A1 HIS 189 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 3dj5A1 GLN 190 H 0.08 0.13 -0.25 -0.55 8.47 7.88 3dj5A1 GLN 190 HA 0.02 0.07 0.43 -0.75 4.36 4.12 3dj5A1 GLN 190 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 3dj5A1 GLN 190 HB3 0.03 0.07 0.09 -0.04 2.02 2.16 3dj5A1 GLN 190 HG2 -0.02 0.05 -0.04 -0.04 2.40 2.35 3dj5A1 GLN 190 HG3 -0.01 0.03 -0.18 -0.04 2.39 2.19 3dj5A1 GLN 190 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 3dj5A1 GLN 190 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.63 3dj5A1 LEU 191 H 0.01 0.66 -0.08 -0.55 8.37 8.41 3dj5A1 LEU 191 HA -0.03 0.06 0.42 -0.75 4.35 4.04 3dj5A1 LEU 191 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 3dj5A1 LEU 191 HB3 -0.03 0.09 0.09 -0.04 1.64 1.75 3dj5A1 LEU 191 HG -0.12 -0.00 -0.29 -0.04 1.64 1.19 3dj5A1 LEU 191 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 3dj5A1 LEU 191 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 3dj5A1 ARG 192 H -0.05 0.48 -0.18 -0.55 8.46 8.15 3dj5A1 ARG 192 HA -0.17 -0.01 0.39 -0.75 4.34 3.80 3dj5A1 ARG 192 HB2 -0.10 0.02 0.11 -0.04 1.90 1.88 3dj5A1 ARG 192 HB3 -0.10 0.13 0.15 -0.04 1.80 1.94 3dj5A1 ARG 192 HG2 -0.04 0.02 -0.18 -0.04 1.67 1.43 3dj5A1 ARG 192 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 3dj5A1 ARG 192 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3dj5A1 ARG 192 HD3 -0.12 -0.03 -0.03 -0.04 3.22 3.01 3dj5A1 ARG 193 H -0.04 0.45 -0.16 -0.55 8.46 8.16 3dj5A1 ARG 193 HA -0.02 0.01 0.41 -0.75 4.34 3.98 3dj5A1 ARG 193 HB2 -0.01 0.10 0.21 -0.04 1.90 2.16 3dj5A1 ARG 193 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 3dj5A1 ARG 193 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 3dj5A1 ARG 193 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 3dj5A1 ARG 193 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 3dj5A1 ARG 193 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 3dj5A1 GLU 194 H -0.04 0.46 -0.16 -0.55 8.60 8.31 3dj5A1 GLU 194 HA -0.03 0.06 0.47 -0.75 4.29 4.02 3dj5A1 GLU 194 HB2 -0.05 0.07 0.19 -0.04 2.09 2.26 3dj5A1 GLU 194 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.90 3dj5A1 GLU 194 HG2 -0.02 -0.05 0.07 -0.04 2.34 2.31 3dj5A1 GLU 194 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 3dj5A1 VAL 195 H -0.14 0.63 -0.01 -0.55 8.24 8.17 3dj5A1 VAL 195 HA -0.12 0.03 0.46 -0.75 4.13 3.75 3dj5A1 VAL 195 HB -0.47 -0.03 -0.03 -0.04 2.12 1.54 3dj5A1 VAL 195 HG13 -0.19 0.00 -0.03 -0.04 0.97 0.71 3dj5A1 VAL 195 HG23 -0.65 0.07 -0.01 -0.04 0.95 0.31 3dj5A1 GLU 196 H -0.07 0.56 -0.14 -0.55 8.60 8.40 3dj5A1 GLU 196 HA 0.27 -0.01 0.47 -0.75 4.29 4.27 3dj5A1 GLU 196 HB2 0.02 0.16 0.19 -0.04 2.09 2.42 3dj5A1 GLU 196 HB3 0.07 -0.03 -0.02 -0.04 1.99 1.96 3dj5A1 GLU 196 HG2 0.21 -0.05 0.04 -0.04 2.34 2.49 3dj5A1 GLU 196 HG3 0.10 0.02 0.06 -0.04 2.34 2.48 3dj5A1 ILE 197 H 0.02 0.44 -0.18 -0.55 8.25 7.98 3dj5A1 ILE 197 HA 0.04 0.02 0.44 -0.75 4.18 3.93 3dj5A1 ILE 197 HB -0.01 0.08 0.22 -0.04 1.89 2.14 3dj5A1 ILE 197 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.45 3dj5A1 ILE 197 HG13 -0.00 -0.03 0.08 -0.04 1.21 1.22 3dj5A1 ILE 197 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 3dj5A1 ILE 197 HD13 -0.01 0.02 0.03 -0.04 0.88 0.87 3dj5A1 GLN 198 H -0.01 0.58 0.01 -0.55 8.47 8.50 3dj5A1 GLN 198 HA -0.02 -0.00 0.36 -0.75 4.36 3.94 3dj5A1 GLN 198 HB2 -0.09 0.02 0.16 -0.04 2.15 2.19 3dj5A1 GLN 198 HB3 -0.15 -0.08 0.04 -0.04 2.02 1.79 3dj5A1 GLN 198 HG2 -0.26 -0.05 0.02 -0.04 2.40 2.07 3dj5A1 GLN 198 HG3 -0.15 0.20 0.09 -0.04 2.39 2.49 3dj5A1 GLN 198 HE21 -0.31 -0.06 -0.09 -0.04 6.97 6.46 3dj5A1 GLN 198 HE22 -0.19 0.03 -0.08 -0.04 7.69 7.42 3dj5A1 SER 199 H 0.13 0.53 -0.28 -0.55 8.46 8.29 3dj5A1 SER 199 HA 0.06 0.28 0.33 -0.75 4.49 4.40 3dj5A1 SER 199 HB2 0.11 -0.04 0.03 -0.04 3.95 4.00 3dj5A1 SER 199 HB3 0.29 -0.04 0.03 -0.04 3.93 4.17 3dj5A1 HIS 200 H 0.21 0.32 -0.56 -0.55 8.41 7.83 3dj5A1 HIS 200 HA 0.07 0.11 0.84 -0.75 4.63 4.89 3dj5A1 HIS 200 HB2 0.05 0.16 0.09 -0.04 3.26 3.52 3dj5A1 HIS 200 HB3 0.05 -0.11 0.15 -0.04 3.20 3.24 3dj5A1 HIS 200 HD2 0.05 -0.06 0.04 -0.04 6.97 6.95 3dj5A1 HIS 200 HE1 0.08 -0.08 -0.01 -0.04 7.75 7.70 3dj5A1 LEU 201 H 0.10 0.48 -0.09 -0.55 8.37 8.31 3dj5A1 LEU 201 HA 0.17 0.09 0.82 -0.75 4.35 4.67 3dj5A1 LEU 201 HB2 0.09 0.01 -0.01 -0.04 1.64 1.69 3dj5A1 LEU 201 HB3 0.27 -0.09 -0.03 -0.04 1.64 1.75 3dj5A1 LEU 201 HG 0.07 0.28 -0.00 -0.04 1.64 1.95 3dj5A1 LEU 201 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 3dj5A1 LEU 201 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 3dj5A1 ARG 202 H 0.16 0.24 0.16 -0.55 8.46 8.47 3dj5A1 ARG 202 HA 0.04 0.13 0.55 -0.75 4.34 4.31 3dj5A1 ARG 202 HB2 0.05 -0.01 0.04 -0.04 1.90 1.94 3dj5A1 ARG 202 HB3 0.01 -0.06 -0.05 -0.04 1.80 1.66 3dj5A1 ARG 202 HG2 0.04 0.00 0.07 -0.04 1.67 1.74 3dj5A1 ARG 202 HG3 0.06 0.14 -0.27 -0.04 1.67 1.56 3dj5A1 ARG 202 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.11 3dj5A1 ARG 202 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.19 3dj5A1 HIS 203 H 0.02 0.36 0.07 -0.55 8.41 8.33 3dj5A1 HIS 203 HA -0.23 0.15 0.45 -0.75 4.63 4.25 3dj5A1 HIS 203 HB2 -0.71 0.16 -0.09 -0.04 3.26 2.58 3dj5A1 HIS 203 HB3 -0.16 -0.04 -0.03 -0.04 3.20 2.94 3dj5A1 HIS 203 HD2 -1.24 0.07 0.04 -0.04 6.97 5.80 3dj5A1 HIS 203 HE1 -0.05 0.01 -0.14 -0.04 7.75 7.52 3dj5A1 PRO 204 HA -0.04 0.09 0.35 -0.51 4.44 4.33 3dj5A1 PRO 204 HB2 -0.07 0.03 -0.01 -0.04 2.28 2.18 3dj5A1 PRO 204 HB3 -0.10 0.02 0.09 -0.04 2.02 1.99 3dj5A1 PRO 204 HG2 -0.32 0.03 0.04 -0.04 2.03 1.73 3dj5A1 PRO 204 HG3 -0.26 0.06 0.05 -0.04 2.03 1.84 3dj5A1 PRO 204 HD2 -1.40 0.12 0.18 -0.04 3.68 2.54 3dj5A1 PRO 204 HD3 -0.37 0.16 0.12 -0.04 3.65 3.51 3dj5A1 ASN 205 H 0.52 0.04 -0.37 -0.55 8.53 8.18 3dj5A1 ASN 205 HA 0.06 0.43 1.00 -0.75 4.76 5.50 3dj5A1 ASN 205 HB2 0.19 -0.05 0.06 -0.04 2.88 3.03 3dj5A1 ASN 205 HB3 0.07 -0.01 0.13 -0.04 2.79 2.93 3dj5A1 ASN 205 HD21 0.03 -0.10 -0.09 -0.04 7.03 6.84 3dj5A1 ASN 205 HD22 0.04 0.49 -0.02 -0.04 7.74 8.20 3dj5A1 ILE 206 H 0.13 0.48 -0.26 -0.55 8.25 8.04 3dj5A1 ILE 206 HA 0.10 0.03 0.83 -0.75 4.18 4.38 3dj5A1 ILE 206 HB 0.09 -0.02 -0.01 -0.04 1.89 1.91 3dj5A1 ILE 206 HG12 0.05 0.01 -0.04 -0.04 1.49 1.47 3dj5A1 ILE 206 HG13 -0.09 -0.17 -0.44 -0.04 1.21 0.47 3dj5A1 ILE 206 HG23 0.23 0.06 -0.17 -0.04 0.93 1.01 3dj5A1 ILE 206 HD13 0.05 0.04 -0.09 -0.04 0.88 0.84 3dj5A1 LEU 207 H 0.15 0.62 0.09 -0.55 8.37 8.69 3dj5A1 LEU 207 HA -0.00 -0.04 0.31 -0.75 4.35 3.86 3dj5A1 LEU 207 HB2 0.04 -0.01 -0.06 -0.04 1.64 1.57 3dj5A1 LEU 207 HB3 0.15 -0.00 0.09 -0.04 1.64 1.84 3dj5A1 LEU 207 HG -0.05 0.06 -0.13 -0.04 1.64 1.48 3dj5A1 LEU 207 HD13 -0.06 0.03 -0.15 -0.04 0.93 0.71 3dj5A1 LEU 207 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 3dj5A1 ARG 208 H -0.11 0.01 0.19 -0.55 8.46 7.99 3dj5A1 ARG 208 HA -0.12 0.21 0.48 -0.75 4.34 4.16 3dj5A1 ARG 208 HB2 -0.12 0.04 0.10 -0.04 1.90 1.88 3dj5A1 ARG 208 HB3 -0.42 -0.16 0.12 -0.04 1.80 1.31 3dj5A1 ARG 208 HG2 -0.41 -0.09 -0.52 -0.04 1.67 0.61 3dj5A1 ARG 208 HG3 -0.11 0.23 0.01 -0.04 1.67 1.75 3dj5A1 ARG 208 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.14 3dj5A1 ARG 208 HD3 -0.03 -0.12 -0.04 -0.04 3.22 2.98 3dj5A1 LEU 209 H -0.14 0.33 0.13 -0.55 8.37 8.15 3dj5A1 LEU 209 HA -0.12 0.11 0.93 -0.75 4.35 4.51 3dj5A1 LEU 209 HB2 -0.12 -0.03 0.02 -0.04 1.64 1.47 3dj5A1 LEU 209 HB3 -0.06 0.07 -0.01 -0.04 1.64 1.60 3dj5A1 LEU 209 HG 0.10 -0.00 -0.21 -0.04 1.64 1.49 3dj5A1 LEU 209 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 3dj5A1 LEU 209 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 3dj5A1 TYR 210 H -0.07 0.43 0.19 -0.55 8.29 8.29 3dj5A1 TYR 210 HA 0.04 0.12 0.49 -0.75 4.56 4.45 3dj5A1 TYR 210 HB2 0.00 -0.00 -0.01 -0.04 3.06 3.01 3dj5A1 TYR 210 HB3 0.02 -0.03 -0.02 -0.04 2.98 2.91 3dj5A1 TYR 210 HD2 0.04 0.04 -0.24 -0.04 7.15 6.95 3dj5A1 TYR 210 HE2 0.13 0.01 -0.12 -0.04 6.85 6.83 3dj5A1 GLY 211 H 0.18 0.32 0.16 -0.55 8.43 8.54 3dj5A1 GLY 211 HA2 0.17 0.13 0.35 -0.51 4.01 4.15 3dj5A1 GLY 211 HA3 0.20 0.07 0.42 -0.51 4.01 4.18 3dj5A1 TYR 212 H -0.07 0.36 0.24 -0.55 8.29 8.27 3dj5A1 TYR 212 HA 0.15 0.14 0.77 -0.75 4.56 4.86 3dj5A1 TYR 212 HB2 0.06 0.04 0.14 -0.04 3.06 3.26 3dj5A1 TYR 212 HB3 0.06 0.01 -0.02 -0.04 2.98 2.99 3dj5A1 TYR 212 HD2 0.11 -0.01 -0.26 -0.04 7.15 6.94 3dj5A1 TYR 212 HE2 0.09 0.06 -0.14 -0.04 6.85 6.82 3dj5A1 PHE 213 H 0.07 0.50 0.37 -0.55 8.34 8.72 3dj5A1 PHE 213 HA 0.21 0.14 0.54 -0.75 4.62 4.76 3dj5A1 PHE 213 HB2 0.12 0.01 0.22 -0.04 3.15 3.46 3dj5A1 PHE 213 HB3 0.20 0.20 0.02 -0.04 3.06 3.43 3dj5A1 PHE 213 HD2 0.16 0.02 -0.31 -0.04 7.28 7.10 3dj5A1 PHE 213 HE2 -0.39 -0.06 -0.29 -0.04 7.38 6.60 3dj5A1 PHE 213 HZ -0.32 0.02 -0.32 -0.04 7.32 6.65 3dj5A1 HIS 214 H 0.18 0.33 0.27 -0.55 8.41 8.64 3dj5A1 HIS 214 HA 0.22 0.06 0.79 -0.75 4.63 4.95 3dj5A1 HIS 214 HB2 0.10 0.17 0.25 -0.04 3.26 3.74 3dj5A1 HIS 214 HB3 0.13 -0.02 -0.03 -0.04 3.20 3.23 3dj5A1 HIS 214 HD2 0.18 -0.00 -0.06 -0.04 6.97 7.05 3dj5A1 HIS 214 HE1 0.09 -0.02 -0.07 -0.04 7.75 7.70 3dj5A1 ASP 215 H 0.31 0.49 0.30 -0.55 8.40 8.95 3dj5A1 ASP 215 HA 0.14 0.24 0.58 -0.75 4.63 4.84 3dj5A1 ASP 215 HB2 0.17 -0.08 0.28 -0.04 2.71 3.04 3dj5A1 ASP 215 HB3 0.25 0.08 0.10 -0.04 2.70 3.09 3dj5A1 ALA 216 H 0.14 0.15 0.18 -0.55 8.40 8.32 3dj5A1 ALA 216 HA 0.13 0.14 0.37 -0.75 4.34 4.23 3dj5A1 ALA 216 HB3 0.08 0.01 0.12 -0.04 1.41 1.59 3dj5A1 THR 217 H 0.13 -0.07 -0.17 -0.55 8.28 7.62 3dj5A1 THR 217 HA 0.07 0.28 1.05 -0.75 4.39 5.05 3dj5A1 THR 217 HB 0.06 -0.05 0.15 -0.04 4.32 4.44 3dj5A1 THR 217 HG23 0.05 0.01 -0.16 -0.04 1.22 1.09 3dj5A1 ARG 218 H 0.10 0.06 0.02 -0.55 8.46 8.09 3dj5A1 ARG 218 HA -0.05 0.16 1.08 -0.75 4.34 4.78 3dj5A1 ARG 218 HB2 -0.24 -0.10 -0.02 -0.04 1.90 1.49 3dj5A1 ARG 218 HB3 -0.60 0.16 0.04 -0.04 1.80 1.36 3dj5A1 ARG 218 HG2 0.20 0.06 -0.10 -0.04 1.67 1.78 3dj5A1 ARG 218 HG3 0.13 -0.13 -0.58 -0.04 1.67 1.06 3dj5A1 ARG 218 HD2 0.20 -0.09 -0.09 -0.04 3.22 3.20 3dj5A1 ARG 218 HD3 0.03 0.06 -0.10 -0.04 3.22 3.17 3dj5A1 VAL 219 H -0.26 0.65 0.36 -0.55 8.24 8.44 3dj5A1 VAL 219 HA -0.03 0.20 1.00 -0.75 4.13 4.54 3dj5A1 VAL 219 HB -0.12 -0.07 0.08 -0.04 2.12 1.97 3dj5A1 VAL 219 HG13 -0.03 0.03 -0.13 -0.04 0.97 0.81 3dj5A1 VAL 219 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.76 3dj5A1 TYR 220 H -0.13 0.79 0.35 -0.55 8.29 8.75 3dj5A1 TYR 220 HA -0.24 0.32 1.06 -0.75 4.56 4.95 3dj5A1 TYR 220 HB2 -1.86 -0.05 -0.02 -0.04 3.06 1.09 3dj5A1 TYR 220 HB3 -0.67 0.06 -0.13 -0.04 2.98 2.19 3dj5A1 TYR 220 HD2 -0.31 0.08 -0.27 -0.04 7.15 6.61 3dj5A1 TYR 220 HE2 0.07 -0.03 -0.16 -0.04 6.85 6.69 3dj5A1 LEU 221 H -0.07 0.67 0.35 -0.55 8.37 8.78 3dj5A1 LEU 221 HA 0.06 0.21 1.04 -0.75 4.35 4.91 3dj5A1 LEU 221 HB2 -0.03 -0.03 0.17 -0.04 1.64 1.71 3dj5A1 LEU 221 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.59 3dj5A1 LEU 221 HG -0.02 0.07 -0.03 -0.04 1.64 1.62 3dj5A1 LEU 221 HD13 -0.04 0.00 -0.18 -0.04 0.93 0.66 3dj5A1 LEU 221 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 3dj5A1 ILE 222 H 0.10 0.75 0.30 -0.55 8.25 8.85 3dj5A1 ILE 222 HA -0.04 0.13 0.85 -0.75 4.18 4.37 3dj5A1 ILE 222 HB 0.10 -0.06 0.09 -0.04 1.89 1.97 3dj5A1 ILE 222 HG12 -0.18 -0.02 -0.22 -0.04 1.49 1.02 3dj5A1 ILE 222 HG13 0.13 -0.04 -0.33 -0.04 1.21 0.93 3dj5A1 ILE 222 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.69 3dj5A1 ILE 222 HD13 -0.04 -0.02 -0.29 -0.04 0.88 0.49 3dj5A1 LEU 223 H 0.04 0.80 0.36 -0.55 8.37 9.02 3dj5A1 LEU 223 HA -0.07 0.21 0.99 -0.75 4.35 4.72 3dj5A1 LEU 223 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.55 3dj5A1 LEU 223 HB3 -0.04 0.09 0.02 -0.04 1.64 1.67 3dj5A1 LEU 223 HG -0.01 -0.00 -0.24 -0.04 1.64 1.35 3dj5A1 LEU 223 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 3dj5A1 LEU 223 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 3dj5A1 GLU 224 H -0.29 0.68 0.30 -0.55 8.60 8.74 3dj5A1 GLU 224 HA 0.30 0.04 0.64 -0.75 4.29 4.51 3dj5A1 GLU 224 HB2 -0.32 0.05 0.21 -0.04 2.09 1.99 3dj5A1 GLU 224 HB3 -0.11 -0.09 0.16 -0.04 1.99 1.92 3dj5A1 GLU 224 HG2 0.01 0.06 -0.37 -0.04 2.34 2.00 3dj5A1 GLU 224 HG3 0.14 0.03 0.06 -0.04 2.34 2.53 3dj5A1 TYR 225 H 0.21 0.22 0.22 -0.55 8.29 8.38 3dj5A1 TYR 225 HA -0.04 0.10 0.72 -0.75 4.56 4.59 3dj5A1 TYR 225 HB2 -0.04 -0.04 -0.23 -0.04 3.06 2.71 3dj5A1 TYR 225 HB3 -0.07 0.07 0.01 -0.04 2.98 2.95 3dj5A1 TYR 225 HD2 -0.06 -0.01 -0.12 -0.04 7.15 6.92 3dj5A1 TYR 225 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.68 3dj5A1 ALA 226 H -0.34 0.18 -0.00 -0.55 8.40 7.69 3dj5A1 ALA 226 HA -0.26 0.15 0.74 -0.75 4.34 4.22 3dj5A1 ALA 226 HB3 -0.18 0.03 -0.09 -0.04 1.41 1.12 3dj5A1 PRO 227 HA -0.60 0.05 0.17 -0.51 4.44 3.55 3dj5A1 PRO 227 HB2 -0.06 0.07 -0.07 -0.04 2.28 2.18 3dj5A1 PRO 227 HB3 0.02 0.01 0.05 -0.04 2.02 2.07 3dj5A1 PRO 227 HG2 -0.06 -0.03 0.04 -0.04 2.03 1.93 3dj5A1 PRO 227 HG3 -0.06 0.08 0.06 -0.04 2.03 2.06 3dj5A1 PRO 227 HD2 -0.15 0.04 0.14 -0.04 3.68 3.67 3dj5A1 PRO 227 HD3 -0.21 0.33 0.34 -0.04 3.65 4.07 3dj5A1 LEU 228 H -0.15 0.49 -0.20 -0.55 8.37 7.96 3dj5A1 LEU 228 HA -0.04 0.15 0.65 -0.75 4.35 4.35 3dj5A1 LEU 228 HB2 -0.06 0.16 -0.15 -0.04 1.64 1.55 3dj5A1 LEU 228 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.55 3dj5A1 LEU 228 HG -0.02 -0.02 -0.02 -0.04 1.64 1.54 3dj5A1 LEU 228 HD13 -0.03 0.00 -0.23 -0.04 0.93 0.63 3dj5A1 LEU 228 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.78 3dj5A1 GLY 229 H -0.13 0.24 -0.27 -0.55 8.43 7.73 3dj5A1 GLY 229 HA2 -0.02 0.01 0.29 -0.51 4.01 3.77 3dj5A1 GLY 229 HA3 0.01 0.08 0.43 -0.51 4.01 4.03 3dj5A1 THR 230 H 0.07 0.05 0.19 -0.55 8.28 8.04 3dj5A1 THR 230 HA 0.04 0.29 0.83 -0.75 4.39 4.79 3dj5A1 THR 230 HB 0.16 0.13 0.21 -0.04 4.32 4.78 3dj5A1 THR 230 HG23 0.16 0.02 0.02 -0.04 1.22 1.38 3dj5A1 VAL 231 H 0.05 0.78 0.29 -0.55 8.24 8.81 3dj5A1 VAL 231 HA 0.05 0.09 0.45 -0.75 4.13 3.96 3dj5A1 VAL 231 HB 0.11 0.04 0.16 -0.04 2.12 2.40 3dj5A1 VAL 231 HG13 0.17 -0.00 -0.11 -0.04 0.97 0.98 3dj5A1 VAL 231 HG23 -0.29 0.03 -0.14 -0.04 0.95 0.51 3dj5A1 TYR 232 H 0.25 0.36 -0.21 -0.55 8.29 8.14 3dj5A1 TYR 232 HA 0.10 0.09 0.35 -0.75 4.56 4.35 3dj5A1 TYR 232 HB2 0.07 -0.13 -0.33 -0.04 3.06 2.63 3dj5A1 TYR 232 HB3 0.07 -0.02 -0.05 -0.04 2.98 2.94 3dj5A1 TYR 232 HD2 0.05 -0.03 -0.09 -0.04 7.15 7.03 3dj5A1 TYR 232 HE2 0.03 0.04 -0.05 -0.04 6.85 6.82 3dj5A1 ARG 233 H 0.20 0.08 -0.26 -0.55 8.46 7.93 3dj5A1 ARG 233 HA -0.06 0.05 0.38 -0.75 4.34 3.96 3dj5A1 ARG 233 HB2 0.13 -0.08 0.12 -0.04 1.90 2.02 3dj5A1 ARG 233 HB3 0.08 0.20 0.14 -0.04 1.80 2.17 3dj5A1 ARG 233 HG2 0.03 0.04 -0.17 -0.04 1.67 1.54 3dj5A1 ARG 233 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 3dj5A1 ARG 233 HD2 0.06 -0.10 0.04 -0.04 3.22 3.18 3dj5A1 ARG 233 HD3 0.04 0.12 -0.01 -0.04 3.22 3.33 3dj5A1 GLU 234 H 0.09 0.35 -0.27 -0.55 8.60 8.22 3dj5A1 GLU 234 HA 0.08 0.04 0.39 -0.75 4.29 4.05 3dj5A1 GLU 234 HB2 0.07 0.07 0.04 -0.04 2.09 2.23 3dj5A1 GLU 234 HB3 0.22 0.07 0.08 -0.04 1.99 2.33 3dj5A1 GLU 234 HG2 0.25 -0.01 -0.21 -0.04 2.34 2.33 3dj5A1 GLU 234 HG3 0.07 -0.02 0.02 -0.04 2.34 2.37 3dj5A1 LEU 235 H 0.14 0.55 -0.17 -0.55 8.37 8.35 3dj5A1 LEU 235 HA -0.14 0.01 0.31 -0.75 4.35 3.78 3dj5A1 LEU 235 HB2 -0.07 -0.01 0.03 -0.04 1.64 1.55 3dj5A1 LEU 235 HB3 -0.12 0.04 0.06 -0.04 1.64 1.59 3dj5A1 LEU 235 HG -0.21 0.13 -0.14 -0.04 1.64 1.39 3dj5A1 LEU 235 HD13 -0.92 -0.01 -0.12 -0.04 0.93 -0.15 3dj5A1 LEU 235 HD23 0.00 -0.03 -0.17 -0.04 0.89 0.65 3dj5A1 GLN 236 H -0.19 0.51 -0.16 -0.55 8.47 8.08 3dj5A1 GLN 236 HA -0.15 0.05 0.43 -0.75 4.36 3.94 3dj5A1 GLN 236 HB2 -0.35 0.09 0.16 -0.04 2.15 2.01 3dj5A1 GLN 236 HB3 -0.12 0.02 -0.01 -0.04 2.02 1.88 3dj5A1 GLN 236 HG2 -0.11 -0.01 0.03 -0.04 2.40 2.27 3dj5A1 GLN 236 HG3 -0.29 0.00 0.04 -0.04 2.39 2.10 3dj5A1 GLN 236 HE21 0.08 -0.07 -0.04 -0.04 6.97 6.90 3dj5A1 GLN 236 HE22 -0.12 0.07 0.00 -0.04 7.69 7.60 3dj5A1 LYS 237 H -0.02 0.39 -0.26 -0.55 8.42 7.97 3dj5A1 LYS 237 HA -0.01 -0.00 0.43 -0.75 4.32 3.99 3dj5A1 LYS 237 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 3dj5A1 LYS 237 HB3 0.04 0.12 0.21 -0.04 1.79 2.12 3dj5A1 LYS 237 HG2 0.03 0.01 -0.16 -0.04 1.46 1.30 3dj5A1 LYS 237 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.37 3dj5A1 LYS 237 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3dj5A1 LYS 237 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 3dj5A1 LYS 237 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 3dj5A1 LYS 237 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3dj5A1 LEU 238 H 0.06 0.51 -0.06 -0.55 8.37 8.34 3dj5A1 LEU 238 HA 0.03 0.08 0.54 -0.75 4.35 4.24 3dj5A1 LEU 238 HB2 0.23 0.04 -0.01 -0.04 1.64 1.85 3dj5A1 LEU 238 HB3 0.11 0.03 0.14 -0.04 1.64 1.88 3dj5A1 LEU 238 HG 0.11 0.04 0.02 -0.04 1.64 1.77 3dj5A1 LEU 238 HD13 0.12 -0.03 -0.02 -0.04 0.93 0.96 3dj5A1 LEU 238 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 3dj5A1 SER 239 H -0.04 0.37 -0.36 -0.55 8.46 7.89 3dj5A1 SER 239 HA -0.06 0.04 0.39 -0.75 4.49 4.11 3dj5A1 SER 239 HB2 -0.05 0.13 0.34 -0.04 3.95 4.33 3dj5A1 SER 239 HB3 -0.04 -0.06 0.07 -0.04 3.93 3.85 3dj5A1 ARG 240 H -0.05 0.55 -0.31 -0.55 8.46 8.11 3dj5A1 ARG 240 HA -0.25 0.09 0.26 -0.75 4.34 3.69 3dj5A1 ARG 240 HB2 -0.04 0.15 -0.19 -0.04 1.90 1.77 3dj5A1 ARG 240 HB3 -0.07 0.15 -0.35 -0.04 1.80 1.49 3dj5A1 ARG 240 HG2 -0.12 -0.07 -0.07 -0.04 1.67 1.36 3dj5A1 ARG 240 HG3 -0.12 -0.07 -0.22 -0.04 1.67 1.22 3dj5A1 ARG 240 HD2 -0.17 0.27 0.08 -0.04 3.22 3.36 3dj5A1 ARG 240 HD3 -0.20 -0.01 -0.05 -0.04 3.22 2.92 3dj5A1 PHE 241 H -0.04 0.83 0.25 -0.55 8.34 8.83 3dj5A1 PHE 241 HA -0.02 0.09 0.80 -0.75 4.62 4.73 3dj5A1 PHE 241 HB2 0.07 0.04 -0.05 -0.04 3.15 3.16 3dj5A1 PHE 241 HB3 -0.07 -0.14 -0.03 -0.04 3.06 2.77 3dj5A1 PHE 241 HD2 -0.12 0.02 -0.19 -0.04 7.28 6.95 3dj5A1 PHE 241 HE2 -0.22 0.01 -0.27 -0.04 7.38 6.86 3dj5A1 PHE 241 HZ 0.02 0.02 -0.12 -0.04 7.32 7.20 3dj5A1 ASP 242 H 0.08 0.07 0.16 -0.55 8.40 8.17 3dj5A1 ASP 242 HA 0.07 0.23 0.59 -0.75 4.63 4.77 3dj5A1 ASP 242 HB2 0.01 -0.05 0.21 -0.04 2.71 2.84 3dj5A1 ASP 242 HB3 0.01 0.14 0.15 -0.04 2.70 2.95 3dj5A1 GLU 243 H 0.09 0.19 0.18 -0.55 8.60 8.50 3dj5A1 GLU 243 HA 0.30 0.11 0.37 -0.75 4.29 4.33 3dj5A1 GLU 243 HB2 0.04 0.01 0.14 -0.04 2.09 2.24 3dj5A1 GLU 243 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 3dj5A1 GLU 243 HG2 0.50 0.04 0.07 -0.04 2.34 2.91 3dj5A1 GLU 243 HG3 0.21 0.05 0.13 -0.04 2.34 2.69 3dj5A1 GLN 244 H -0.07 0.06 -0.12 -0.55 8.47 7.79 3dj5A1 GLN 244 HA -0.20 0.36 0.52 -0.75 4.36 4.28 3dj5A1 GLN 244 HB2 -0.11 0.04 0.12 -0.04 2.15 2.15 3dj5A1 GLN 244 HB3 -0.11 -0.11 0.10 -0.04 2.02 1.86 3dj5A1 GLN 244 HG2 -0.15 -0.09 -0.23 -0.04 2.40 1.89 3dj5A1 GLN 244 HG3 -0.13 0.23 0.04 -0.04 2.39 2.49 3dj5A1 GLN 244 HE21 -0.08 -0.00 -0.01 -0.04 6.97 6.84 3dj5A1 GLN 244 HE22 -0.09 0.07 -0.04 -0.04 7.69 7.58 3dj5A1 ARG 245 H -0.15 0.06 -0.14 -0.55 8.46 7.67 3dj5A1 ARG 245 HA -0.43 0.06 0.37 -0.75 4.34 3.59 3dj5A1 ARG 245 HB2 -0.31 -0.01 0.10 -0.04 1.90 1.64 3dj5A1 ARG 245 HB3 -0.26 0.05 0.05 -0.04 1.80 1.60 3dj5A1 ARG 245 HG2 -1.36 -0.00 -0.17 -0.04 1.67 0.09 3dj5A1 ARG 245 HG3 -0.87 0.02 0.03 -0.04 1.67 0.81 3dj5A1 ARG 245 HD2 -0.83 -0.02 -0.02 -0.04 3.22 2.31 3dj5A1 ARG 245 HD3 -1.18 0.03 -0.06 -0.04 3.22 1.97 3dj5A1 THR 246 H -0.01 0.52 -0.32 -0.55 8.28 7.93 3dj5A1 THR 246 HA 0.16 0.02 0.36 -0.75 4.39 4.18 3dj5A1 THR 246 HB 0.41 0.01 0.03 -0.04 4.32 4.73 3dj5A1 THR 246 HG23 0.56 -0.01 -0.12 -0.04 1.22 1.61 3dj5A1 ALA 247 H -0.07 0.65 -0.10 -0.55 8.40 8.34 3dj5A1 ALA 247 HA 0.14 -0.03 0.34 -0.75 4.34 4.05 3dj5A1 ALA 247 HB3 -0.55 0.05 -0.02 -0.04 1.41 0.85 3dj5A1 THR 248 H -0.13 0.59 -0.25 -0.55 8.28 7.94 3dj5A1 THR 248 HA -0.03 -0.01 0.49 -0.75 4.39 4.08 3dj5A1 THR 248 HB -0.25 0.15 0.14 -0.04 4.32 4.32 3dj5A1 THR 248 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.09 3dj5A1 TYR 249 H -0.09 0.61 -0.04 -0.55 8.29 8.21 3dj5A1 TYR 249 HA -0.01 -0.03 0.52 -0.75 4.56 4.29 3dj5A1 TYR 249 HB2 -0.06 0.15 0.17 -0.04 3.06 3.28 3dj5A1 TYR 249 HB3 0.04 -0.08 -0.04 -0.04 2.98 2.85 3dj5A1 TYR 249 HD2 -0.55 -0.06 -0.03 -0.04 7.15 6.46 3dj5A1 TYR 249 HE2 -0.73 0.11 -0.03 -0.04 6.85 6.16 3dj5A1 ILE 250 H 0.28 0.67 -0.14 -0.55 8.25 8.50 3dj5A1 ILE 250 HA 0.25 -0.01 0.43 -0.75 4.18 4.09 3dj5A1 ILE 250 HB 0.26 0.09 0.09 -0.04 1.89 2.30 3dj5A1 ILE 250 HG12 0.46 0.20 -0.02 -0.04 1.49 2.09 3dj5A1 ILE 250 HG13 0.31 -0.04 -0.06 -0.04 1.21 1.37 3dj5A1 ILE 250 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.91 3dj5A1 ILE 250 HD13 0.19 -0.01 -0.11 -0.04 0.88 0.91 3dj5A1 THR 251 H 0.12 0.61 -0.10 -0.55 8.28 8.35 3dj5A1 THR 251 HA 0.09 0.01 0.44 -0.75 4.39 4.17 3dj5A1 THR 251 HB 0.05 0.10 0.18 -0.04 4.32 4.61 3dj5A1 THR 251 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.12 3dj5A1 GLU 252 H 0.11 0.54 -0.15 -0.55 8.60 8.56 3dj5A1 GLU 252 HA 0.09 -0.01 0.40 -0.75 4.29 4.02 3dj5A1 GLU 252 HB2 0.13 0.09 0.22 -0.04 2.09 2.48 3dj5A1 GLU 252 HB3 0.07 0.03 0.05 -0.04 1.99 2.11 3dj5A1 GLU 252 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 3dj5A1 GLU 252 HG3 0.07 0.08 0.08 -0.04 2.34 2.53 3dj5A1 LEU 253 H 0.12 0.69 -0.08 -0.55 8.37 8.55 3dj5A1 LEU 253 HA 0.02 -0.00 0.45 -0.75 4.35 4.07 3dj5A1 LEU 253 HB2 0.14 0.14 0.18 -0.04 1.64 2.06 3dj5A1 LEU 253 HB3 0.06 -0.04 -0.08 -0.04 1.64 1.55 3dj5A1 LEU 253 HG 0.10 -0.01 -0.02 -0.04 1.64 1.67 3dj5A1 LEU 253 HD13 0.25 -0.00 -0.15 -0.04 0.93 0.99 3dj5A1 LEU 253 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 3dj5A1 ALA 254 H 0.09 0.74 -0.12 -0.55 8.40 8.57 3dj5A1 ALA 254 HA 0.05 -0.05 0.39 -0.75 4.34 3.98 3dj5A1 ALA 254 HB3 0.08 0.03 0.10 -0.04 1.41 1.58 3dj5A1 ASN 255 H 0.07 0.67 -0.13 -0.55 8.53 8.59 3dj5A1 ASN 255 HA 0.08 -0.01 0.44 -0.75 4.76 4.52 3dj5A1 ASN 255 HB2 0.13 0.12 0.16 -0.04 2.88 3.25 3dj5A1 ASN 255 HB3 0.23 -0.06 -0.01 -0.04 2.79 2.90 3dj5A1 ASN 255 HD21 0.06 -0.02 -0.05 -0.04 7.03 6.97 3dj5A1 ASN 255 HD22 0.08 -0.03 -0.07 -0.04 7.74 7.67 3dj5A1 ALA 256 H -0.01 0.66 -0.07 -0.55 8.40 8.44 3dj5A1 ALA 256 HA -0.47 -0.03 0.40 -0.75 4.34 3.48 3dj5A1 ALA 256 HB3 -0.08 0.01 0.07 -0.04 1.41 1.38 3dj5A1 LEU 257 H -0.09 0.69 -0.12 -0.55 8.37 8.31 3dj5A1 LEU 257 HA -0.31 0.03 0.34 -0.75 4.35 3.65 3dj5A1 LEU 257 HB2 -0.04 0.09 0.11 -0.04 1.64 1.76 3dj5A1 LEU 257 HB3 -0.11 -0.07 -0.02 -0.04 1.64 1.40 3dj5A1 LEU 257 HG -0.15 0.08 0.02 -0.04 1.64 1.56 3dj5A1 LEU 257 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 3dj5A1 LEU 257 HD23 -0.37 -0.02 -0.05 -0.04 0.89 0.41 3dj5A1 SER 258 H -0.03 0.65 -0.09 -0.55 8.46 8.44 3dj5A1 SER 258 HA 0.12 -0.05 0.50 -0.75 4.49 4.31 3dj5A1 SER 258 HB2 0.07 0.17 0.17 -0.04 3.95 4.32 3dj5A1 SER 258 HB3 0.10 -0.06 0.01 -0.04 3.93 3.93 3dj5A1 TYR 259 H 0.02 0.52 -0.23 -0.55 8.29 8.05 3dj5A1 TYR 259 HA -0.01 -0.00 0.38 -0.75 4.56 4.17 3dj5A1 TYR 259 HB2 -0.21 0.09 0.13 -0.04 3.06 3.03 3dj5A1 TYR 259 HB3 -0.32 0.10 0.09 -0.04 2.98 2.82 3dj5A1 TYR 259 HD2 0.02 -0.01 -0.09 -0.04 7.15 7.03 3dj5A1 TYR 259 HE2 0.08 -0.02 -0.05 -0.04 6.85 6.83 3dj5A1 CYS 260 H -0.09 0.54 -0.12 -0.55 8.50 8.29 3dj5A1 CYS 260 HA -0.01 0.00 0.43 -0.75 4.58 4.25 3dj5A1 CYS 260 HB2 -0.22 0.06 0.15 -0.04 2.97 2.92 3dj5A1 CYS 260 HB3 0.04 0.17 -0.01 -0.04 2.97 3.14 3dj5A1 HIS 261 H -0.26 0.49 -0.20 -0.55 8.41 7.89 3dj5A1 HIS 261 HA 0.02 0.03 0.45 -0.75 4.63 4.38 3dj5A1 HIS 261 HB2 0.02 0.12 0.17 -0.04 3.26 3.53 3dj5A1 HIS 261 HB3 0.02 -0.09 0.06 -0.04 3.20 3.15 3dj5A1 HIS 261 HD2 0.08 0.04 -0.06 -0.04 6.97 6.99 3dj5A1 HIS 261 HE1 0.07 -0.07 -0.10 -0.04 7.75 7.61 3dj5A1 SER 262 H -0.00 0.44 -0.12 -0.55 8.46 8.23 3dj5A1 SER 262 HA 0.00 0.02 0.45 -0.75 4.49 4.21 3dj5A1 SER 262 HB2 -0.03 -0.06 0.08 -0.04 3.95 3.90 3dj5A1 SER 262 HB3 0.01 -0.01 0.11 -0.04 3.93 3.99 3dj5A1 LYS 263 H -0.17 0.43 -0.22 -0.55 8.42 7.91 3dj5A1 LYS 263 HA -0.11 0.16 0.81 -0.75 4.32 4.43 3dj5A1 LYS 263 HB2 -0.31 0.08 0.05 -0.04 1.87 1.65 3dj5A1 LYS 263 HB3 -0.14 -0.01 0.10 -0.04 1.79 1.70 3dj5A1 LYS 263 HG2 -0.25 0.01 -0.14 -0.04 1.46 1.04 3dj5A1 LYS 263 HG3 -0.85 0.00 -0.03 -0.04 1.46 0.54 3dj5A1 LYS 263 HD2 -0.29 -0.03 -0.01 -0.04 1.69 1.32 3dj5A1 LYS 263 HD3 -0.09 0.03 -0.00 -0.04 1.68 1.58 3dj5A1 LYS 263 HE2 -0.13 -0.04 -0.02 -0.04 2.99 2.76 3dj5A1 LYS 263 HE3 0.10 -0.00 0.02 -0.04 2.99 3.06 3dj5A1 ARG 264 H -0.02 0.21 -0.45 -0.55 8.46 7.65 3dj5A1 ARG 264 HA 0.03 0.02 0.27 -0.75 4.34 3.90 3dj5A1 ARG 264 HB2 -0.01 0.14 -0.14 -0.04 1.90 1.85 3dj5A1 ARG 264 HB3 -0.00 -0.09 0.14 -0.04 1.80 1.82 3dj5A1 ARG 264 HG2 0.01 -0.00 0.00 -0.04 1.67 1.63 3dj5A1 ARG 264 HG3 -0.01 0.07 -0.23 -0.04 1.67 1.46 3dj5A1 ARG 264 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.11 3dj5A1 ARG 264 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3dj5A1 VAL 265 H 0.02 0.55 -0.03 -0.55 8.24 8.23 3dj5A1 VAL 265 HA 0.03 0.11 0.76 -0.75 4.13 4.28 3dj5A1 VAL 265 HB 0.09 -0.12 0.07 -0.04 2.12 2.12 3dj5A1 VAL 265 HG13 0.12 0.02 -0.19 -0.04 0.97 0.87 3dj5A1 VAL 265 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.73 3dj5A1 ILE 266 H 0.05 0.15 0.10 -0.55 8.25 8.00 3dj5A1 ILE 266 HA 0.04 0.06 0.49 -0.75 4.18 4.02 3dj5A1 ILE 266 HB 0.02 -0.03 0.11 -0.04 1.89 1.94 3dj5A1 ILE 266 HG12 -0.04 0.00 -0.02 -0.04 1.49 1.38 3dj5A1 ILE 266 HG13 -0.00 0.03 -0.06 -0.04 1.21 1.14 3dj5A1 ILE 266 HG23 -0.11 -0.00 -0.19 -0.04 0.93 0.59 3dj5A1 ILE 266 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 3dj5A1 HIS 267 H -0.08 0.24 0.23 -0.55 8.41 8.26 3dj5A1 HIS 267 HA -0.06 0.25 0.57 -0.75 4.63 4.64 3dj5A1 HIS 267 HB2 -0.35 -0.11 0.05 -0.04 3.26 2.82 3dj5A1 HIS 267 HB3 -0.04 0.06 -0.14 -0.04 3.20 3.04 3dj5A1 HIS 267 HD2 0.01 0.12 -0.01 -0.04 6.97 7.04 3dj5A1 HIS 267 HE1 0.05 -0.09 -0.11 -0.04 7.75 7.56 3dj5A1 ARG 268 H -0.16 0.36 0.26 -0.55 8.46 8.37 3dj5A1 ARG 268 HA -0.57 0.23 0.86 -0.75 4.34 4.11 3dj5A1 ARG 268 HB2 -0.07 0.05 -0.09 -0.04 1.90 1.76 3dj5A1 ARG 268 HB3 -0.23 -0.07 -0.02 -0.04 1.80 1.44 3dj5A1 ARG 268 HG2 -0.49 0.30 -0.10 -0.04 1.67 1.33 3dj5A1 ARG 268 HG3 -0.18 -0.09 -0.31 -0.04 1.67 1.05 3dj5A1 ARG 268 HD2 0.02 0.14 -0.38 -0.04 3.22 2.97 3dj5A1 ARG 268 HD3 -0.41 -0.12 -0.11 -0.04 3.22 2.54 3dj5A1 ASP 269 H -0.13 0.04 -0.01 -0.55 8.40 7.76 3dj5A1 ASP 269 HA -0.16 0.10 0.60 -0.75 4.63 4.41 3dj5A1 ASP 269 HB2 0.04 0.16 -0.38 -0.04 2.71 2.49 3dj5A1 ASP 269 HB3 -0.00 -0.06 0.05 -0.04 2.70 2.65 3dj5A1 ILE 270 H 0.07 0.19 0.04 -0.55 8.25 8.00 3dj5A1 ILE 270 HA 0.01 0.04 0.60 -0.75 4.18 4.08 3dj5A1 ILE 270 HB 0.13 0.01 0.11 -0.04 1.89 2.10 3dj5A1 ILE 270 HG12 0.22 -0.05 -0.07 -0.04 1.49 1.55 3dj5A1 ILE 270 HG13 0.07 0.05 -0.04 -0.04 1.21 1.24 3dj5A1 ILE 270 HG23 0.03 0.01 -0.21 -0.04 0.93 0.71 3dj5A1 ILE 270 HD13 -0.16 0.01 -0.04 -0.04 0.88 0.65 3dj5A1 LYS 271 H 0.02 0.31 0.22 -0.55 8.42 8.42 3dj5A1 LYS 271 HA 0.03 0.17 0.42 -0.75 4.32 4.18 3dj5A1 LYS 271 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 3dj5A1 LYS 271 HB3 0.02 0.18 -0.15 -0.04 1.79 1.80 3dj5A1 LYS 271 HG2 -0.01 0.15 -0.18 -0.04 1.46 1.38 3dj5A1 LYS 271 HG3 -0.02 -0.28 -0.18 -0.04 1.46 0.94 3dj5A1 LYS 271 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.53 3dj5A1 LYS 271 HD3 -0.01 0.06 -0.12 -0.04 1.68 1.56 3dj5A1 LYS 271 HE2 -0.06 0.07 -0.09 -0.04 2.99 2.87 3dj5A1 LYS 271 HE3 -0.11 -0.08 -0.09 -0.04 2.99 2.66 3dj5A1 PRO 272 HA 0.19 0.09 0.33 -0.51 4.44 4.54 3dj5A1 PRO 272 HB2 0.31 0.03 0.01 -0.04 2.28 2.58 3dj5A1 PRO 272 HB3 0.30 0.06 -0.12 -0.04 2.02 2.23 3dj5A1 PRO 272 HG2 0.17 0.14 -0.01 -0.04 2.03 2.28 3dj5A1 PRO 272 HG3 0.19 0.08 -0.02 -0.04 2.03 2.24 3dj5A1 PRO 272 HD2 0.08 0.13 0.14 -0.04 3.68 4.00 3dj5A1 PRO 272 HD3 0.04 0.17 0.14 -0.04 3.65 3.96 3dj5A1 GLU 273 H 0.03 0.17 -0.23 -0.55 8.60 8.03 3dj5A1 GLU 273 HA 0.08 -0.02 0.48 -0.75 4.29 4.08 3dj5A1 GLU 273 HB2 -0.15 0.01 0.01 -0.04 2.09 1.93 3dj5A1 GLU 273 HB3 -0.18 0.08 -0.01 -0.04 1.99 1.83 3dj5A1 GLU 273 HG2 -0.51 -0.03 0.03 -0.04 2.34 1.80 3dj5A1 GLU 273 HG3 -0.67 -0.04 0.01 -0.04 2.34 1.61 3dj5A1 ASN 274 H 0.04 0.37 -0.29 -0.55 8.53 8.11 3dj5A1 ASN 274 HA 0.26 0.19 0.69 -0.75 4.76 5.14 3dj5A1 ASN 274 HB2 0.01 0.03 0.19 -0.04 2.88 3.07 3dj5A1 ASN 274 HB3 0.02 -0.17 0.13 -0.04 2.79 2.73 3dj5A1 ASN 274 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.90 3dj5A1 ASN 274 HD22 -0.02 0.60 0.17 -0.04 7.74 8.44 3dj5A1 LEU 275 H 0.10 0.35 -0.29 -0.55 8.37 7.98 3dj5A1 LEU 275 HA 0.01 0.21 0.97 -0.75 4.35 4.78 3dj5A1 LEU 275 HB2 0.06 -0.06 0.18 -0.04 1.64 1.79 3dj5A1 LEU 275 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.60 3dj5A1 LEU 275 HG 0.07 0.11 -0.21 -0.04 1.64 1.57 3dj5A1 LEU 275 HD13 0.19 -0.01 -0.17 -0.04 0.93 0.90 3dj5A1 LEU 275 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 3dj5A1 LEU 276 H -0.03 0.76 0.29 -0.55 8.37 8.85 3dj5A1 LEU 276 HA -0.03 0.18 0.85 -0.75 4.35 4.60 3dj5A1 LEU 276 HB2 -0.07 0.03 -0.05 -0.04 1.64 1.51 3dj5A1 LEU 276 HB3 -0.11 -0.02 -0.02 -0.04 1.64 1.45 3dj5A1 LEU 276 HG -0.05 -0.03 -0.34 -0.04 1.64 1.18 3dj5A1 LEU 276 HD13 -0.22 -0.00 -0.10 -0.04 0.93 0.56 3dj5A1 LEU 276 HD23 -0.11 0.00 -0.19 -0.04 0.89 0.55 3dj5A1 LEU 277 H -0.09 0.43 0.10 -0.55 8.37 8.28 3dj5A1 LEU 277 HA -0.07 0.30 0.88 -0.75 4.35 4.70 3dj5A1 LEU 277 HB2 -0.06 0.05 -0.23 -0.04 1.64 1.36 3dj5A1 LEU 277 HB3 -0.05 0.00 -0.18 -0.04 1.64 1.37 3dj5A1 LEU 277 HG -0.10 -0.11 -0.56 -0.04 1.64 0.83 3dj5A1 LEU 277 HD13 -0.03 0.02 -0.27 -0.04 0.93 0.62 3dj5A1 LEU 277 HD23 -0.18 0.03 -0.30 -0.04 0.89 0.39 3dj5A1 GLY 278 H -0.05 0.68 0.12 -0.55 8.43 8.63 3dj5A1 GLY 278 HA2 -0.08 0.10 0.46 -0.51 4.01 3.99 3dj5A1 GLY 278 HA3 -0.04 0.06 0.34 -0.51 4.01 3.86 3dj5A1 SER 279 H -0.03 0.20 0.19 -0.55 8.46 8.27 3dj5A1 SER 279 HA -0.03 0.11 0.38 -0.75 4.49 4.20 3dj5A1 SER 279 HB2 -0.00 0.05 0.18 -0.04 3.95 4.13 3dj5A1 SER 279 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 3dj5A1 ASN 280 H -0.01 0.03 -0.18 -0.55 8.53 7.81 3dj5A1 ASN 280 HA -0.02 0.25 0.75 -0.75 4.76 4.99 3dj5A1 ASN 280 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.82 3dj5A1 ASN 280 HB3 -0.02 0.05 0.14 -0.04 2.79 2.93 3dj5A1 ASN 280 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.93 3dj5A1 ASN 280 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.75 3dj5A1 GLY 281 H -0.02 0.51 -0.55 -0.55 8.43 7.82 3dj5A1 GLY 281 HA2 -0.01 0.08 0.16 -0.51 4.01 3.73 3dj5A1 GLY 281 HA3 -0.01 0.08 0.37 -0.51 4.01 3.93 3dj5A1 GLU 282 H -0.01 -0.09 -0.38 -0.55 8.60 7.57 3dj5A1 GLU 282 HA 0.05 0.11 0.56 -0.75 4.29 4.26 3dj5A1 GLU 282 HB2 0.01 0.08 -0.02 -0.04 2.09 2.12 3dj5A1 GLU 282 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.91 3dj5A1 GLU 282 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.13 3dj5A1 GLU 282 HG3 -0.01 0.17 -0.06 -0.04 2.34 2.40 3dj5A1 LEU 283 H 0.05 0.09 0.14 -0.55 8.37 8.09 3dj5A1 LEU 283 HA -0.13 0.22 0.48 -0.75 4.35 4.17 3dj5A1 LEU 283 HB2 -0.31 0.01 0.07 -0.04 1.64 1.38 3dj5A1 LEU 283 HB3 -0.00 -0.05 0.11 -0.04 1.64 1.66 3dj5A1 LEU 283 HG -0.14 0.00 -0.08 -0.04 1.64 1.38 3dj5A1 LEU 283 HD13 -0.19 0.01 -0.04 -0.04 0.93 0.67 3dj5A1 LEU 283 HD23 0.00 -0.01 -0.38 -0.04 0.89 0.46 3dj5A1 LYS 284 H -0.06 0.59 0.25 -0.55 8.42 8.64 3dj5A1 LYS 284 HA 0.01 0.23 0.61 -0.75 4.32 4.41 3dj5A1 LYS 284 HB2 -0.03 -0.08 -0.15 -0.04 1.87 1.56 3dj5A1 LYS 284 HB3 0.00 -0.02 -0.32 -0.04 1.79 1.42 3dj5A1 LYS 284 HG2 0.01 0.15 -0.27 -0.04 1.46 1.32 3dj5A1 LYS 284 HG3 -0.02 0.03 -0.61 -0.04 1.46 0.82 3dj5A1 LYS 284 HD2 -0.04 -0.10 -0.28 -0.04 1.69 1.22 3dj5A1 LYS 284 HD3 -0.02 -0.02 -0.24 -0.04 1.68 1.37 3dj5A1 LYS 284 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.81 3dj5A1 LYS 284 HE3 -0.02 -0.13 -0.04 -0.04 2.99 2.76 3dj5A1 ILE 285 H 0.00 0.68 0.21 -0.55 8.25 8.58 3dj5A1 ILE 285 HA -0.06 0.03 0.70 -0.75 4.18 4.09 3dj5A1 ILE 285 HB -0.04 0.12 0.24 -0.04 1.89 2.17 3dj5A1 ILE 285 HG12 -0.12 -0.06 0.04 -0.04 1.49 1.31 3dj5A1 ILE 285 HG13 -0.06 0.03 0.03 -0.04 1.21 1.16 3dj5A1 ILE 285 HG23 -0.32 -0.03 -0.12 -0.04 0.93 0.42 3dj5A1 ILE 285 HD13 -0.22 0.00 -0.05 -0.04 0.88 0.58 3dj5A1 ALA 286 H -0.09 0.41 0.35 -0.55 8.40 8.54 3dj5A1 ALA 286 HA 0.11 0.17 0.68 -0.75 4.34 4.55 3dj5A1 ALA 286 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 3dj5A1 ASP 287 H -0.44 0.07 0.05 -0.55 8.40 7.53 3dj5A1 ASP 287 HA -0.03 0.16 0.62 -0.75 4.63 4.62 3dj5A1 ASP 287 HB2 -0.08 -0.04 0.17 -0.04 2.71 2.73 3dj5A1 ASP 287 HB3 -0.07 0.12 0.13 -0.04 2.70 2.84 3dj5A1 PHE 288 H 0.09 0.35 0.01 -0.55 8.34 8.24 3dj5A1 PHE 288 HA 0.03 0.23 0.89 -0.75 4.62 5.02 3dj5A1 PHE 288 HB2 0.04 -0.01 -0.06 -0.04 3.15 3.07 3dj5A1 PHE 288 HB3 0.02 0.03 -0.02 -0.04 3.06 3.05 3dj5A1 PHE 288 HD2 0.03 0.18 -0.06 -0.04 7.28 7.39 3dj5A1 PHE 288 HE2 0.02 0.10 -0.14 -0.04 7.38 7.32 3dj5A1 PHE 288 HZ -0.00 -0.03 -0.13 -0.04 7.32 7.12 3dj5A1 GLY 289 H 0.20 -0.00 0.10 -0.55 8.43 8.18 3dj5A1 GLY 289 HA2 0.16 0.06 0.38 -0.51 4.01 4.11 3dj5A1 GLY 289 HA3 0.15 0.02 0.26 -0.51 4.01 3.93 3dj5A1 TRP 290 H 0.19 0.18 0.01 -0.55 7.97 7.81 3dj5A1 TRP 290 HA -0.03 0.19 0.39 -0.75 4.62 4.41 3dj5A1 TRP 290 HB2 -0.01 0.16 -0.35 -0.04 3.23 3.00 3dj5A1 TRP 290 HB3 -0.01 -0.06 -0.03 -0.04 3.23 3.08 3dj5A1 TRP 290 HD1 -0.01 -0.07 -0.02 -0.04 7.22 7.07 3dj5A1 TRP 290 HE1 -0.02 0.47 0.07 -0.04 10.20 10.69 3dj5A1 TRP 290 HE3 -0.05 0.13 0.03 -0.04 7.59 7.66 3dj5A1 TRP 290 HZ2 -0.02 0.00 -0.04 -0.04 7.44 7.35 3dj5A1 TRP 290 HZ3 -0.06 -0.01 -0.03 -0.04 7.13 6.98 3dj5A1 TRP 290 HH2 -0.02 -0.05 0.01 -0.04 7.19 7.09 3dj5A1 THR 300 HA 0.01 -0.10 0.17 -0.75 4.39 3.71 3dj5A1 THR 300 HB -0.01 -0.02 0.04 -0.04 4.32 4.29 3dj5A1 THR 300 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 3dj5A1 THR 301 H 0.01 0.40 0.20 -0.55 8.28 8.34 3dj5A1 THR 301 HA 0.00 0.23 0.82 -0.75 4.39 4.69 3dj5A1 THR 301 HB 0.03 -0.06 0.19 -0.04 4.32 4.43 3dj5A1 THR 301 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 3dj5A1 LEU 302 H 0.02 0.20 0.15 -0.55 8.37 8.19 3dj5A1 LEU 302 HA 0.03 0.11 0.47 -0.75 4.35 4.20 3dj5A1 LEU 302 HB2 0.04 -0.00 0.14 -0.04 1.64 1.78 3dj5A1 LEU 302 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 3dj5A1 LEU 302 HG 0.02 0.03 0.05 -0.04 1.64 1.70 3dj5A1 LEU 302 HD13 0.16 0.00 0.05 -0.04 0.93 1.10 3dj5A1 LEU 302 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 3dj5A1 CYS 303 H 0.02 0.01 -0.38 -0.55 8.50 7.61 3dj5A1 CYS 303 HA -0.00 0.22 0.79 -0.75 4.58 4.83 3dj5A1 CYS 303 HB2 0.03 -0.00 -0.07 -0.04 2.97 2.88 3dj5A1 CYS 303 HB3 0.01 0.01 0.05 -0.04 2.97 3.00 3dj5A1 GLY 304 H 0.01 0.34 -0.24 -0.55 8.43 8.00 3dj5A1 GLY 304 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 3dj5A1 GLY 304 HA3 0.02 0.22 0.86 -0.51 4.01 4.59 3dj5A1 THR 305 H 0.05 0.18 0.10 -0.55 8.28 8.06 3dj5A1 THR 305 HA 0.06 0.13 0.52 -0.75 4.39 4.34 3dj5A1 THR 305 HB 0.15 0.01 0.13 -0.04 4.32 4.57 3dj5A1 THR 305 HG23 0.17 -0.01 -0.05 -0.04 1.22 1.28 3dj5A1 LEU 306 H 0.05 0.24 0.17 -0.55 8.37 8.27 3dj5A1 LEU 306 HA 0.03 0.07 0.18 -0.75 4.35 3.87 3dj5A1 LEU 306 HB2 0.01 0.07 0.11 -0.04 1.64 1.80 3dj5A1 LEU 306 HB3 0.01 -0.04 0.15 -0.04 1.64 1.71 3dj5A1 LEU 306 HG -0.02 0.03 -0.26 -0.04 1.64 1.35 3dj5A1 LEU 306 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 3dj5A1 LEU 306 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 3dj5A1 ASP 307 H -0.01 0.07 -0.07 -0.55 8.40 7.83 3dj5A1 ASP 307 HA -0.16 0.09 0.32 -0.75 4.63 4.13 3dj5A1 ASP 307 HB2 -0.26 -0.05 0.04 -0.04 2.71 2.40 3dj5A1 ASP 307 HB3 -0.63 0.04 0.00 -0.04 2.70 2.07 3dj5A1 TYR 308 H 0.10 0.36 -0.46 -0.55 8.29 7.73 3dj5A1 TYR 308 HA -0.00 0.15 0.74 -0.75 4.56 4.70 3dj5A1 TYR 308 HB2 -0.01 0.04 0.05 -0.04 3.06 3.10 3dj5A1 TYR 308 HB3 -0.01 -0.03 0.11 -0.04 2.98 3.02 3dj5A1 TYR 308 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 3dj5A1 TYR 308 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 3dj5A1 LEU 309 H 0.03 0.48 -0.10 -0.55 8.37 8.23 3dj5A1 LEU 309 HA 0.04 0.11 0.51 -0.75 4.35 4.26 3dj5A1 LEU 309 HB2 0.03 0.06 0.01 -0.04 1.64 1.69 3dj5A1 LEU 309 HB3 0.03 -0.05 -0.06 -0.04 1.64 1.52 3dj5A1 LEU 309 HG 0.06 0.12 -0.42 -0.04 1.64 1.35 3dj5A1 LEU 309 HD13 0.04 -0.02 -0.28 -0.04 0.93 0.63 3dj5A1 LEU 309 HD23 0.04 -0.04 -0.39 -0.04 0.89 0.47 3dj5A1 PRO 310 HA -0.00 0.22 0.55 -0.51 4.44 4.70 3dj5A1 PRO 310 HB2 -0.01 -0.08 0.07 -0.04 2.28 2.22 3dj5A1 PRO 310 HB3 0.00 0.10 0.11 -0.04 2.02 2.20 3dj5A1 PRO 310 HG2 -0.01 -0.18 0.03 -0.04 2.03 1.83 3dj5A1 PRO 310 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 3dj5A1 PRO 310 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 3dj5A1 PRO 310 HD3 0.02 0.27 0.24 -0.04 3.65 4.14 3dj5A1 PRO 311 HA 0.01 0.10 0.37 -0.51 4.44 4.41 3dj5A1 PRO 311 HB2 -0.01 0.02 0.04 -0.04 2.28 2.28 3dj5A1 PRO 311 HB3 -0.01 0.07 0.07 -0.04 2.02 2.11 3dj5A1 PRO 311 HG2 -0.01 0.05 0.08 -0.04 2.03 2.12 3dj5A1 PRO 311 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 3dj5A1 PRO 311 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 3dj5A1 PRO 311 HD3 -0.01 0.19 0.23 -0.04 3.65 4.03 3dj5A1 GLU 312 H -0.02 0.13 -0.25 -0.55 8.60 7.91 3dj5A1 GLU 312 HA -0.07 0.11 0.26 -0.75 4.29 3.84 3dj5A1 GLU 312 HB2 -0.06 0.10 -0.04 -0.04 2.09 2.04 3dj5A1 GLU 312 HB3 -0.04 0.03 0.03 -0.04 1.99 1.97 3dj5A1 GLU 312 HG2 -0.03 -0.02 -0.14 -0.04 2.34 2.11 3dj5A1 GLU 312 HG3 -0.03 0.05 -0.09 -0.04 2.34 2.23 3dj5A1 MET 313 H -0.01 0.30 -0.36 -0.55 8.47 7.84 3dj5A1 MET 313 HA -0.02 0.06 0.60 -0.75 4.52 4.40 3dj5A1 MET 313 HB2 0.01 0.16 0.06 -0.04 2.15 2.34 3dj5A1 MET 313 HB3 0.02 -0.02 -0.07 -0.04 2.03 1.93 3dj5A1 MET 313 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 3dj5A1 MET 313 HG3 -0.01 -0.07 -0.07 -0.04 2.56 2.37 3dj5A1 MET 313 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 3dj5A1 ILE 314 H 0.03 0.34 -0.10 -0.55 8.25 7.98 3dj5A1 ILE 314 HA 0.16 0.07 0.38 -0.75 4.18 4.03 3dj5A1 ILE 314 HB 0.11 0.00 0.02 -0.04 1.89 1.98 3dj5A1 ILE 314 HG12 0.03 0.01 -0.07 -0.04 1.49 1.42 3dj5A1 ILE 314 HG13 0.07 0.08 -0.12 -0.04 1.21 1.20 3dj5A1 ILE 314 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 3dj5A1 ILE 314 HD13 0.04 0.00 -0.06 -0.04 0.88 0.81 3dj5A1 GLU 315 H -0.00 0.51 -0.24 -0.55 8.60 8.32 3dj5A1 GLU 315 HA 0.12 0.14 0.62 -0.75 4.29 4.42 3dj5A1 GLU 315 HB2 -0.09 0.05 -0.02 -0.04 2.09 1.98 3dj5A1 GLU 315 HB3 -0.14 -0.03 0.05 -0.04 1.99 1.83 3dj5A1 GLU 315 HG2 0.05 -0.02 -0.04 -0.04 2.34 2.29 3dj5A1 GLU 315 HG3 0.04 -0.02 -0.08 -0.04 2.34 2.24 3dj5A1 GLY 316 H -0.17 0.27 -0.62 -0.55 8.43 7.37 3dj5A1 GLY 316 HA2 -0.51 0.00 0.28 -0.51 4.01 3.27 3dj5A1 GLY 316 HA3 -2.18 0.06 0.36 -0.51 4.01 1.74 3dj5A1 ARG 317 H -0.23 0.60 -0.03 -0.55 8.46 8.25 3dj5A1 ARG 317 HA -0.23 0.23 0.71 -0.75 4.34 4.31 3dj5A1 ARG 317 HB2 -0.13 -0.04 0.08 -0.04 1.90 1.77 3dj5A1 ARG 317 HB3 -0.10 -0.04 0.14 -0.04 1.80 1.75 3dj5A1 ARG 317 HG2 -0.14 0.01 -0.10 -0.04 1.67 1.40 3dj5A1 ARG 317 HG3 -0.27 0.20 -0.43 -0.04 1.67 1.13 3dj5A1 ARG 317 HD2 -0.09 0.01 -0.09 -0.04 3.22 3.01 3dj5A1 ARG 317 HD3 -0.11 -0.03 -0.14 -0.04 3.22 2.89 3dj5A1 MET 318 H -0.09 0.17 -0.32 -0.55 8.47 7.68 3dj5A1 MET 318 HA -0.07 0.20 0.73 -0.75 4.52 4.63 3dj5A1 MET 318 HB2 -0.07 0.04 -0.00 -0.04 2.15 2.07 3dj5A1 MET 318 HB3 -0.09 -0.04 0.11 -0.04 2.03 1.98 3dj5A1 MET 318 HG2 -0.08 0.05 -0.15 -0.04 2.63 2.41 3dj5A1 MET 318 HG3 -0.05 0.00 -0.05 -0.04 2.56 2.43 3dj5A1 MET 318 HE3 -0.06 0.04 -0.02 -0.04 2.10 2.02 3dj5A1 HIS 319 H 0.04 0.25 -0.18 -0.55 8.41 7.97 3dj5A1 HIS 319 HA -0.08 0.03 0.74 -0.75 4.63 4.56 3dj5A1 HIS 319 HB2 -0.39 0.26 0.21 -0.04 3.26 3.30 3dj5A1 HIS 319 HB3 -0.20 -0.06 0.03 -0.04 3.20 2.93 3dj5A1 HIS 319 HD2 -0.17 -0.13 -0.07 -0.04 6.97 6.55 3dj5A1 HIS 319 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 3dj5A1 ASP 320 H -0.06 0.25 0.04 -0.55 8.40 8.08 3dj5A1 ASP 320 HA 0.01 0.29 0.69 -0.75 4.63 4.86 3dj5A1 ASP 320 HB2 -0.07 -0.08 0.19 -0.04 2.71 2.71 3dj5A1 ASP 320 HB3 -0.05 0.14 0.02 -0.04 2.70 2.77 3dj5A1 GLU 321 H -0.19 0.20 0.14 -0.55 8.60 8.20 3dj5A1 GLU 321 HA -0.27 0.12 0.32 -0.75 4.29 3.71 3dj5A1 GLU 321 HB2 -0.51 0.08 0.15 -0.04 2.09 1.76 3dj5A1 GLU 321 HB3 -0.16 -0.02 0.13 -0.04 1.99 1.90 3dj5A1 GLU 321 HG2 -0.06 0.02 -0.09 -0.04 2.34 2.17 3dj5A1 GLU 321 HG3 -0.09 -0.01 0.05 -0.04 2.34 2.25 3dj5A1 LYS 322 H -0.06 0.08 -0.11 -0.55 8.42 7.78 3dj5A1 LYS 322 HA 0.02 0.15 0.37 -0.75 4.32 4.11 3dj5A1 LYS 322 HB2 -0.04 -0.04 0.06 -0.04 1.87 1.80 3dj5A1 LYS 322 HB3 -0.01 0.07 0.01 -0.04 1.79 1.81 3dj5A1 LYS 322 HG2 -0.03 -0.09 0.03 -0.04 1.46 1.33 3dj5A1 LYS 322 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.36 3dj5A1 LYS 322 HD2 0.01 0.20 -0.16 -0.04 1.69 1.70 3dj5A1 LYS 322 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 3dj5A1 LYS 322 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3dj5A1 LYS 322 HE3 0.01 0.12 -0.02 -0.04 2.99 3.05 3dj5A1 VAL 323 H -0.03 0.04 -0.21 -0.55 8.24 7.49 3dj5A1 VAL 323 HA -0.04 0.09 0.49 -0.75 4.13 3.91 3dj5A1 VAL 323 HB -0.08 0.05 0.15 -0.04 2.12 2.20 3dj5A1 VAL 323 HG13 -0.34 0.01 -0.09 -0.04 0.97 0.51 3dj5A1 VAL 323 HG23 -0.18 0.04 0.12 -0.04 0.95 0.89 3dj5A1 ASP 324 H 0.11 0.51 -0.25 -0.55 8.40 8.23 3dj5A1 ASP 324 HA 0.21 -0.04 0.31 -0.75 4.63 4.35 3dj5A1 ASP 324 HB2 0.23 0.17 0.09 -0.04 2.71 3.17 3dj5A1 ASP 324 HB3 0.22 -0.07 -0.05 -0.04 2.70 2.75 3dj5A1 LEU 325 H 0.11 0.40 -0.25 -0.55 8.37 8.08 3dj5A1 LEU 325 HA 0.09 -0.02 0.45 -0.75 4.35 4.12 3dj5A1 LEU 325 HB2 0.10 0.17 0.20 -0.04 1.64 2.06 3dj5A1 LEU 325 HB3 0.10 0.07 -0.00 -0.04 1.64 1.77 3dj5A1 LEU 325 HG 0.07 0.43 0.02 -0.04 1.64 2.12 3dj5A1 LEU 325 HD13 0.09 -0.07 -0.00 -0.04 0.93 0.91 3dj5A1 LEU 325 HD23 0.05 -0.06 -0.14 -0.04 0.89 0.70 3dj5A1 TRP 326 H 0.27 0.37 -0.08 -0.55 7.97 7.98 3dj5A1 TRP 326 HA -0.01 0.13 0.46 -0.75 4.62 4.44 3dj5A1 TRP 326 HB2 -0.04 0.08 0.15 -0.04 3.23 3.38 3dj5A1 TRP 326 HB3 -0.04 0.14 0.19 -0.04 3.23 3.48 3dj5A1 TRP 326 HD1 -0.02 -0.02 -0.27 -0.04 7.22 6.86 3dj5A1 TRP 326 HE1 -0.01 -0.05 -0.07 -0.04 10.20 10.03 3dj5A1 TRP 326 HE3 -0.03 0.13 -0.00 -0.04 7.59 7.65 3dj5A1 TRP 326 HZ2 -0.53 -0.05 -0.04 -0.04 7.44 6.79 3dj5A1 TRP 326 HZ3 0.01 -0.01 -0.65 -0.04 7.13 6.43 3dj5A1 TRP 326 HH2 -0.13 0.09 -0.07 -0.04 7.19 7.04 3dj5A1 SER 327 H 0.25 0.45 -0.12 -0.55 8.46 8.49 3dj5A1 SER 327 HA 0.15 0.00 0.37 -0.75 4.49 4.25 3dj5A1 SER 327 HB2 0.15 0.13 0.12 -0.04 3.95 4.32 3dj5A1 SER 327 HB3 0.12 -0.05 0.02 -0.04 3.93 3.99 3dj5A1 LEU 328 H 0.06 0.60 -0.24 -0.55 8.37 8.24 3dj5A1 LEU 328 HA -0.02 -0.05 0.34 -0.75 4.35 3.87 3dj5A1 LEU 328 HB2 0.05 0.09 0.09 -0.04 1.64 1.84 3dj5A1 LEU 328 HB3 0.02 0.18 0.08 -0.04 1.64 1.89 3dj5A1 LEU 328 HG 0.04 -0.05 -0.09 -0.04 1.64 1.50 3dj5A1 LEU 328 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 3dj5A1 LEU 328 HD23 0.07 0.01 -0.05 -0.04 0.89 0.87 3dj5A1 GLY 329 H -0.11 0.53 -0.18 -0.55 8.43 8.12 3dj5A1 GLY 329 HA2 -0.15 -0.03 0.49 -0.51 4.01 3.82 3dj5A1 GLY 329 HA3 -0.29 0.12 0.27 -0.51 4.01 3.61 3dj5A1 VAL 330 H -0.34 0.61 -0.08 -0.55 8.24 7.88 3dj5A1 VAL 330 HA -0.39 0.01 0.47 -0.75 4.13 3.47 3dj5A1 VAL 330 HB -0.11 0.16 0.17 -0.04 2.12 2.30 3dj5A1 VAL 330 HG13 -0.08 -0.04 -0.05 -0.04 0.97 0.76 3dj5A1 VAL 330 HG23 -0.29 0.05 0.00 -0.04 0.95 0.67 3dj5A1 LEU 331 H -0.17 0.65 -0.13 -0.55 8.37 8.17 3dj5A1 LEU 331 HA -0.38 -0.03 0.33 -0.75 4.35 3.50 3dj5A1 LEU 331 HB2 -0.19 0.14 0.11 -0.04 1.64 1.65 3dj5A1 LEU 331 HB3 -0.62 -0.05 -0.11 -0.04 1.64 0.82 3dj5A1 LEU 331 HG -0.23 -0.10 -0.10 -0.04 1.64 1.16 3dj5A1 LEU 331 HD13 -0.06 0.10 -0.11 -0.04 0.93 0.83 3dj5A1 LEU 331 HD23 -0.01 -0.03 -0.21 -0.04 0.89 0.60 3dj5A1 CYS 332 H -0.16 0.63 -0.16 -0.55 8.50 8.27 3dj5A1 CYS 332 HA 0.05 -0.03 0.40 -0.75 4.58 4.25 3dj5A1 CYS 332 HB2 -0.01 0.12 0.12 -0.04 2.97 3.15 3dj5A1 CYS 332 HB3 -0.07 0.09 0.12 -0.04 2.97 3.06 3dj5A1 TYR 333 H -0.05 0.56 -0.17 -0.55 8.29 8.08 3dj5A1 TYR 333 HA -0.05 -0.02 0.44 -0.75 4.56 4.18 3dj5A1 TYR 333 HB2 -0.29 0.03 0.13 -0.04 3.06 2.89 3dj5A1 TYR 333 HB3 -0.31 0.12 0.21 -0.04 2.98 2.95 3dj5A1 TYR 333 HD2 -0.19 0.05 -0.16 -0.04 7.15 6.81 3dj5A1 TYR 333 HE2 -0.22 0.06 -0.14 -0.04 6.85 6.51 3dj5A1 GLU 334 H -0.04 0.59 -0.08 -0.55 8.60 8.53 3dj5A1 GLU 334 HA 0.07 0.12 0.24 -0.75 4.29 3.96 3dj5A1 GLU 334 HB2 -0.03 -0.02 -0.12 -0.04 2.09 1.89 3dj5A1 GLU 334 HB3 -0.16 0.04 0.01 -0.04 1.99 1.85 3dj5A1 GLU 334 HG2 0.04 0.03 -0.35 -0.04 2.34 2.02 3dj5A1 GLU 334 HG3 0.03 -0.06 -0.39 -0.04 2.34 1.88 3dj5A1 PHE 335 H -0.09 0.65 -0.19 -0.55 8.34 8.15 3dj5A1 PHE 335 HA -0.19 -0.00 0.37 -0.75 4.62 4.04 3dj5A1 PHE 335 HB2 0.19 0.15 0.12 -0.04 3.15 3.57 3dj5A1 PHE 335 HB3 0.43 -0.10 -0.03 -0.04 3.06 3.32 3dj5A1 PHE 335 HD2 0.18 -0.01 -0.10 -0.04 7.28 7.32 3dj5A1 PHE 335 HE2 0.19 -0.06 -0.16 -0.04 7.38 7.30 3dj5A1 PHE 335 HZ 0.06 -0.06 -0.12 -0.04 7.32 7.16 3dj5A1 LEU 336 H 0.10 0.41 -0.23 -0.55 8.37 8.10 3dj5A1 LEU 336 HA 0.16 0.18 0.46 -0.75 4.35 4.39 3dj5A1 LEU 336 HB2 -0.04 0.10 0.14 -0.04 1.64 1.81 3dj5A1 LEU 336 HB3 0.11 -0.08 0.02 -0.04 1.64 1.64 3dj5A1 LEU 336 HG 0.21 0.06 0.00 -0.04 1.64 1.88 3dj5A1 LEU 336 HD13 -0.14 -0.04 -0.05 -0.04 0.93 0.66 3dj5A1 LEU 336 HD23 0.32 0.01 -0.09 -0.04 0.89 1.10 3dj5A1 VAL 337 H -0.08 0.42 -0.02 -0.55 8.24 8.01 3dj5A1 VAL 337 HA 0.22 0.08 0.66 -0.75 4.13 4.34 3dj5A1 VAL 337 HB -0.31 0.11 0.12 -0.04 2.12 2.00 3dj5A1 VAL 337 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 3dj5A1 VAL 337 HG23 -0.68 -0.02 0.01 -0.04 0.95 0.22 3dj5A1 GLY 338 H -0.02 0.40 0.16 -0.55 8.43 8.42 3dj5A1 GLY 338 HA2 -0.08 0.07 0.40 -0.51 4.01 3.88 3dj5A1 GLY 338 HA3 -0.02 0.23 0.89 -0.51 4.01 4.59 3dj5A1 MET 339 H 0.05 0.19 0.04 -0.55 8.47 8.20 3dj5A1 MET 339 HA 0.05 0.10 0.61 -0.75 4.52 4.53 3dj5A1 MET 339 HB2 0.05 0.00 0.04 -0.04 2.15 2.20 3dj5A1 MET 339 HB3 0.05 0.08 -0.11 -0.04 2.03 2.01 3dj5A1 MET 339 HG2 0.08 -0.01 -0.22 -0.04 2.63 2.44 3dj5A1 MET 339 HG3 0.13 0.03 -0.20 -0.04 2.56 2.47 3dj5A1 MET 339 HE3 0.07 -0.00 -0.07 -0.04 2.10 2.06 3dj5A1 PRO 340 HA -0.04 0.17 0.55 -0.51 4.44 4.61 3dj5A1 PRO 340 HB2 -0.05 -0.04 0.03 -0.04 2.28 2.17 3dj5A1 PRO 340 HB3 -0.03 0.04 0.08 -0.04 2.02 2.06 3dj5A1 PRO 340 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 3dj5A1 PRO 340 HG3 0.03 0.04 0.05 -0.04 2.03 2.10 3dj5A1 PRO 340 HD2 0.04 0.12 0.20 -0.04 3.68 3.99 3dj5A1 PRO 340 HD3 0.04 0.13 0.13 -0.04 3.65 3.91 3dj5A1 PRO 341 HA -0.90 0.14 0.24 -0.51 4.44 3.41 3dj5A1 PRO 341 HB2 -2.03 0.07 -0.10 -0.04 2.28 0.18 3dj5A1 PRO 341 HB3 -2.38 0.04 0.05 -0.04 2.02 -0.31 3dj5A1 PRO 341 HG2 -1.56 0.02 0.02 -0.04 2.03 0.47 3dj5A1 PRO 341 HG3 -1.24 0.07 0.04 -0.04 2.03 0.86 3dj5A1 PRO 341 HD2 -0.40 0.03 0.22 -0.04 3.68 3.48 3dj5A1 PRO 341 HD3 -0.46 0.19 0.27 -0.04 3.65 3.60 3dj5A1 PHE 342 H -0.29 0.02 -0.34 -0.55 8.34 7.17 3dj5A1 PHE 342 HA -0.05 0.32 0.74 -0.75 4.62 4.88 3dj5A1 PHE 342 HB2 -0.02 -0.05 -0.03 -0.04 3.15 3.00 3dj5A1 PHE 342 HB3 0.01 -0.00 0.07 -0.04 3.06 3.10 3dj5A1 PHE 342 HD2 0.01 0.08 -0.18 -0.04 7.28 7.15 3dj5A1 PHE 342 HE2 -0.10 -0.02 -0.29 -0.04 7.38 6.93 3dj5A1 PHE 342 HZ -0.42 0.05 -0.14 -0.04 7.32 6.78 3dj5A1 GLU 343 H -0.03 0.34 -0.30 -0.55 8.60 8.07 3dj5A1 GLU 343 HA 0.06 -0.05 0.29 -0.75 4.29 3.84 3dj5A1 GLU 343 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 3dj5A1 GLU 343 HB3 0.03 0.06 0.02 -0.04 1.99 2.07 3dj5A1 GLU 343 HG2 0.06 0.02 -0.22 -0.04 2.34 2.16 3dj5A1 GLU 343 HG3 0.05 -0.04 0.01 -0.04 2.34 2.31 3dj5A1 ALA 344 H 0.06 0.23 0.21 -0.55 8.40 8.36 3dj5A1 ALA 344 HA 0.07 0.16 0.58 -0.75 4.34 4.40 3dj5A1 ALA 344 HB3 0.07 0.01 -0.08 -0.04 1.41 1.36 3dj5A1 HIS 345 H 0.15 0.14 0.13 -0.55 8.41 8.29 3dj5A1 HIS 345 HA 0.03 0.13 0.39 -0.75 4.63 4.43 3dj5A1 HIS 345 HB2 0.02 0.05 0.11 -0.04 3.26 3.40 3dj5A1 HIS 345 HB3 0.01 -0.05 0.11 -0.04 3.20 3.23 3dj5A1 HIS 345 HD2 0.01 -0.03 -0.08 -0.04 6.97 6.82 3dj5A1 HIS 345 HE1 0.02 0.02 0.02 -0.04 7.75 7.76 3dj5A1 THR 346 H 0.04 0.02 -0.09 -0.55 8.28 7.70 3dj5A1 THR 346 HA -0.12 0.31 0.95 -0.75 4.39 4.77 3dj5A1 THR 346 HB -0.20 -0.03 0.11 -0.04 4.32 4.15 3dj5A1 THR 346 HG23 -0.00 0.04 -0.06 -0.04 1.22 1.16 3dj5A1 TYR 347 H 0.07 0.22 0.17 -0.55 8.29 8.20 3dj5A1 TYR 347 HA 0.07 0.15 0.47 -0.75 4.56 4.50 3dj5A1 TYR 347 HB2 0.23 0.06 0.09 -0.04 3.06 3.39 3dj5A1 TYR 347 HB3 0.06 0.07 0.14 -0.04 2.98 3.21 3dj5A1 TYR 347 HD2 0.08 0.02 -0.06 -0.04 7.15 7.16 3dj5A1 TYR 347 HE2 -0.08 0.04 0.00 -0.04 6.85 6.77 3dj5A1 GLN 348 H -0.63 0.08 -0.12 -0.55 8.47 7.25 3dj5A1 GLN 348 HA -0.03 0.11 0.30 -0.75 4.36 3.98 3dj5A1 GLN 348 HB2 -0.24 -0.05 0.04 -0.04 2.15 1.87 3dj5A1 GLN 348 HB3 -0.15 0.07 -0.01 -0.04 2.02 1.89 3dj5A1 GLN 348 HG2 -0.27 0.07 0.02 -0.04 2.40 2.18 3dj5A1 GLN 348 HG3 -0.60 0.02 0.02 -0.04 2.39 1.79 3dj5A1 GLN 348 HE21 -0.25 0.02 0.02 -0.04 6.97 6.72 3dj5A1 GLN 348 HE22 -0.21 0.05 0.01 -0.04 7.69 7.50 3dj5A1 GLU 349 H -0.04 0.03 -0.28 -0.55 8.60 7.76 3dj5A1 GLU 349 HA 0.03 0.09 0.48 -0.75 4.29 4.14 3dj5A1 GLU 349 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 3dj5A1 GLU 349 HB3 0.03 -0.03 0.06 -0.04 1.99 2.02 3dj5A1 GLU 349 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 3dj5A1 GLU 349 HG3 0.05 0.12 -0.13 -0.04 2.34 2.34 3dj5A1 THR 350 H 0.08 0.37 -0.17 -0.55 8.28 8.01 3dj5A1 THR 350 HA 0.09 0.31 0.56 -0.75 4.39 4.59 3dj5A1 THR 350 HB 0.07 0.03 0.15 -0.04 4.32 4.53 3dj5A1 THR 350 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 3dj5A1 TYR 351 H 0.25 0.62 -0.04 -0.55 8.29 8.56 3dj5A1 TYR 351 HA -0.01 0.00 0.41 -0.75 4.56 4.21 3dj5A1 TYR 351 HB2 0.03 0.10 0.20 -0.04 3.06 3.35 3dj5A1 TYR 351 HB3 0.01 -0.01 -0.05 -0.04 2.98 2.88 3dj5A1 TYR 351 HD2 0.10 0.15 -0.12 -0.04 7.15 7.25 3dj5A1 TYR 351 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.83 3dj5A1 ARG 352 H 0.13 0.51 -0.14 -0.55 8.46 8.40 3dj5A1 ARG 352 HA 0.05 -0.02 0.38 -0.75 4.34 4.00 3dj5A1 ARG 352 HB2 0.04 0.04 0.15 -0.04 1.90 2.09 3dj5A1 ARG 352 HB3 0.05 0.14 0.13 -0.04 1.80 2.08 3dj5A1 ARG 352 HG2 0.03 0.00 -0.09 -0.04 1.67 1.57 3dj5A1 ARG 352 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 3dj5A1 ARG 352 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3dj5A1 ARG 352 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 3dj5A1 ARG 353 H 0.07 0.49 -0.18 -0.55 8.46 8.28 3dj5A1 ARG 353 HA 0.10 -0.02 0.40 -0.75 4.34 4.05 3dj5A1 ARG 353 HB2 0.16 0.13 0.24 -0.04 1.90 2.39 3dj5A1 ARG 353 HB3 0.36 0.10 0.11 -0.04 1.80 2.33 3dj5A1 ARG 353 HG2 0.12 -0.03 0.04 -0.04 1.67 1.76 3dj5A1 ARG 353 HG3 0.09 -0.03 0.08 -0.04 1.67 1.77 3dj5A1 ARG 353 HD2 0.11 0.09 -0.15 -0.04 3.22 3.23 3dj5A1 ARG 353 HD3 0.12 0.08 -0.04 -0.04 3.22 3.34 3dj5A1 ILE 354 H -0.12 0.57 -0.08 -0.55 8.25 8.07 3dj5A1 ILE 354 HA -1.05 0.01 0.43 -0.75 4.18 2.81 3dj5A1 ILE 354 HB -0.21 0.09 0.16 -0.04 1.89 1.89 3dj5A1 ILE 354 HG12 -0.39 -0.07 -0.01 -0.04 1.49 0.99 3dj5A1 ILE 354 HG13 -0.18 0.18 0.07 -0.04 1.21 1.24 3dj5A1 ILE 354 HG23 -0.35 -0.02 -0.11 -0.04 0.93 0.42 3dj5A1 ILE 354 HD13 -0.12 -0.04 -0.08 -0.04 0.88 0.60 3dj5A1 SER 355 H -0.06 0.56 -0.05 -0.55 8.46 8.37 3dj5A1 SER 355 HA 0.01 0.01 0.34 -0.75 4.49 4.09 3dj5A1 SER 355 HB2 0.02 0.09 0.14 -0.04 3.95 4.16 3dj5A1 SER 355 HB3 0.03 -0.06 0.01 -0.04 3.93 3.88 3dj5A1 ARG 356 H 0.01 0.51 -0.21 -0.55 8.46 8.22 3dj5A1 ARG 356 HA 0.01 0.03 0.53 -0.75 4.34 4.16 3dj5A1 ARG 356 HB2 0.05 0.08 0.09 -0.04 1.90 2.08 3dj5A1 ARG 356 HB3 0.04 -0.06 0.04 -0.04 1.80 1.78 3dj5A1 ARG 356 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 3dj5A1 ARG 356 HG3 0.02 -0.06 -0.02 -0.04 1.67 1.57 3dj5A1 ARG 356 HD2 -0.01 0.03 0.03 -0.04 3.22 3.24 3dj5A1 ARG 356 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3dj5A1 VAL 357 H 0.06 0.41 -0.60 -0.55 8.24 7.57 3dj5A1 VAL 357 HA 0.26 0.02 0.28 -0.75 4.13 3.94 3dj5A1 VAL 357 HB 0.24 0.03 0.25 -0.04 2.12 2.59 3dj5A1 VAL 357 HG13 0.44 0.00 0.06 -0.04 0.97 1.44 3dj5A1 VAL 357 HG23 0.37 -0.02 -0.11 -0.04 0.95 1.15 3dj5A1 GLU 358 H 0.28 0.61 -0.02 -0.55 8.60 8.92 3dj5A1 GLU 358 HA 0.12 0.14 0.68 -0.75 4.29 4.48 3dj5A1 GLU 358 HB2 0.09 0.02 -0.10 -0.04 2.09 2.05 3dj5A1 GLU 358 HB3 0.14 -0.05 0.14 -0.04 1.99 2.18 3dj5A1 GLU 358 HG2 0.06 0.00 -0.26 -0.04 2.34 2.10 3dj5A1 GLU 358 HG3 0.02 0.01 -0.05 -0.04 2.34 2.28 3dj5A1 PHE 359 H -0.15 0.35 0.22 -0.55 8.34 8.21 3dj5A1 PHE 359 HA -0.15 0.14 0.57 -0.75 4.62 4.43 3dj5A1 PHE 359 HB2 -0.63 0.02 0.10 -0.04 3.15 2.60 3dj5A1 PHE 359 HB3 -0.57 0.07 -0.34 -0.04 3.06 2.18 3dj5A1 PHE 359 HD2 -0.37 0.04 -0.39 -0.04 7.28 6.52 3dj5A1 PHE 359 HE2 -0.71 0.03 -0.11 -0.04 7.38 6.55 3dj5A1 PHE 359 HZ -0.15 -0.02 -0.12 -0.04 7.32 6.99 3dj5A1 THR 360 H -0.05 0.29 0.18 -0.55 8.28 8.15 3dj5A1 THR 360 HA -0.31 0.17 0.93 -0.75 4.39 4.42 3dj5A1 THR 360 HB -0.06 0.04 0.00 -0.04 4.32 4.26 3dj5A1 THR 360 HG23 -0.08 -0.00 -0.20 -0.04 1.22 0.90 3dj5A1 PHE 361 H 0.01 0.14 0.12 -0.55 8.34 8.06 3dj5A1 PHE 361 HA 0.04 0.19 0.84 -0.75 4.62 4.94 3dj5A1 PHE 361 HB2 -0.08 -0.05 0.12 -0.04 3.15 3.09 3dj5A1 PHE 361 HB3 -0.13 0.15 -0.00 -0.04 3.06 3.04 3dj5A1 PHE 361 HD2 -0.08 0.01 -0.00 -0.04 7.28 7.17 3dj5A1 PHE 361 HE2 0.05 0.01 -0.05 -0.04 7.38 7.34 3dj5A1 PHE 361 HZ 0.19 -0.01 -0.01 -0.04 7.32 7.45 3dj5A1 PRO 362 HA -0.16 0.09 0.63 -0.51 4.44 4.49 3dj5A1 PRO 362 HB2 -1.63 -0.08 -0.02 -0.04 2.28 0.51 3dj5A1 PRO 362 HB3 -0.42 0.03 0.12 -0.04 2.02 1.72 3dj5A1 PRO 362 HG2 -0.36 0.10 0.07 -0.04 2.03 1.80 3dj5A1 PRO 362 HG3 -0.13 0.08 0.05 -0.04 2.03 1.99 3dj5A1 PRO 362 HD2 -0.26 0.05 0.19 -0.04 3.68 3.62 3dj5A1 PRO 362 HD3 -0.05 0.31 0.21 -0.04 3.65 4.08 3dj5A1 ASP 363 H -0.15 0.13 0.15 -0.55 8.40 7.98 3dj5A1 ASP 363 HA -0.08 0.14 0.31 -0.75 4.63 4.25 3dj5A1 ASP 363 HB2 -0.00 -0.03 0.15 -0.04 2.71 2.79 3dj5A1 ASP 363 HB3 0.01 0.02 -0.03 -0.04 2.70 2.66 3dj5A1 PHE 364 H -0.33 0.05 -0.24 -0.55 8.34 7.26 3dj5A1 PHE 364 HA -0.00 0.08 0.36 -0.75 4.62 4.30 3dj5A1 PHE 364 HB2 0.01 -0.00 0.10 -0.04 3.15 3.21 3dj5A1 PHE 364 HB3 0.00 -0.03 0.05 -0.04 3.06 3.05 3dj5A1 PHE 364 HD2 -0.00 -0.06 -0.18 -0.04 7.28 7.00 3dj5A1 PHE 364 HE2 -0.03 0.11 -0.05 -0.04 7.38 7.37 3dj5A1 PHE 364 HZ -0.04 0.13 0.07 -0.04 7.32 7.43 3dj5A1 VAL 365 H -0.33 0.41 -0.55 -0.55 8.24 7.22 3dj5A1 VAL 365 HA 0.01 0.02 0.74 -0.75 4.13 4.14 3dj5A1 VAL 365 HB -0.23 0.08 0.05 -0.04 2.12 1.98 3dj5A1 VAL 365 HG13 -0.26 -0.00 -0.12 -0.04 0.97 0.54 3dj5A1 VAL 365 HG23 -0.26 -0.00 -0.06 -0.04 0.95 0.58 3dj5A1 THR 366 H -0.02 0.08 0.18 -0.55 8.28 7.96 3dj5A1 THR 366 HA -0.04 0.21 0.30 -0.75 4.39 4.11 3dj5A1 THR 366 HB 0.07 -0.05 0.16 -0.04 4.32 4.46 3dj5A1 THR 366 HG23 0.12 0.06 0.08 -0.04 1.22 1.45 3dj5A1 GLU 367 H -0.04 0.20 0.17 -0.55 8.60 8.39 3dj5A1 GLU 367 HA -0.15 0.15 0.41 -0.75 4.29 3.95 3dj5A1 GLU 367 HB2 -0.03 0.07 0.16 -0.04 2.09 2.25 3dj5A1 GLU 367 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 3dj5A1 GLU 367 HG2 -0.02 -0.02 -0.12 -0.04 2.34 2.14 3dj5A1 GLU 367 HG3 -0.05 0.04 0.06 -0.04 2.34 2.35 3dj5A1 GLY 368 H 0.04 0.10 -0.14 -0.55 8.43 7.88 3dj5A1 GLY 368 HA2 0.11 0.11 0.40 -0.51 4.01 4.12 3dj5A1 GLY 368 HA3 0.26 0.06 0.26 -0.51 4.01 4.08 3dj5A1 ALA 369 H -0.59 0.09 -0.21 -0.55 8.40 7.14 3dj5A1 ALA 369 HA -1.56 0.05 0.47 -0.75 4.34 2.55 3dj5A1 ALA 369 HB3 -0.85 0.04 0.04 -0.04 1.41 0.61 3dj5A1 ARG 370 H -0.47 0.53 -0.20 -0.55 8.46 7.78 3dj5A1 ARG 370 HA -0.76 0.04 0.42 -0.75 4.34 3.28 3dj5A1 ARG 370 HB2 -0.38 0.06 0.09 -0.04 1.90 1.63 3dj5A1 ARG 370 HB3 -0.57 -0.01 -0.03 -0.04 1.80 1.14 3dj5A1 ARG 370 HG2 -2.15 -0.05 -0.06 -0.04 1.67 -0.64 3dj5A1 ARG 370 HG3 -0.65 0.20 -0.23 -0.04 1.67 0.95 3dj5A1 ARG 370 HD2 -0.32 -0.08 -0.10 -0.04 3.22 2.68 3dj5A1 ARG 370 HD3 -0.50 -0.05 -0.04 -0.04 3.22 2.59 3dj5A1 ASP 371 H -0.17 0.45 -0.19 -0.55 8.40 7.94 3dj5A1 ASP 371 HA 0.01 0.05 0.41 -0.75 4.63 4.35 3dj5A1 ASP 371 HB2 0.02 0.06 0.13 -0.04 2.71 2.89 3dj5A1 ASP 371 HB3 0.17 0.04 0.15 -0.04 2.70 3.02 3dj5A1 LEU 372 H -0.25 0.41 -0.15 -0.55 8.37 7.84 3dj5A1 LEU 372 HA -0.29 0.02 0.40 -0.75 4.35 3.74 3dj5A1 LEU 372 HB2 -0.61 0.06 0.17 -0.04 1.64 1.22 3dj5A1 LEU 372 HB3 -0.38 0.07 0.09 -0.04 1.64 1.38 3dj5A1 LEU 372 HG -0.62 -0.08 0.02 -0.04 1.64 0.93 3dj5A1 LEU 372 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 3dj5A1 LEU 372 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.68 3dj5A1 ILE 373 H -0.17 0.59 -0.06 -0.55 8.25 8.06 3dj5A1 ILE 373 HA -0.08 -0.01 0.39 -0.75 4.18 3.72 3dj5A1 ILE 373 HB 0.26 0.07 0.12 -0.04 1.89 2.31 3dj5A1 ILE 373 HG12 -0.05 -0.01 0.03 -0.04 1.49 1.42 3dj5A1 ILE 373 HG13 -0.17 -0.01 0.06 -0.04 1.21 1.04 3dj5A1 ILE 373 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 3dj5A1 ILE 373 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 3dj5A1 SER 374 H 0.13 0.60 -0.15 -0.55 8.46 8.49 3dj5A1 SER 374 HA 0.23 0.06 0.37 -0.75 4.49 4.38 3dj5A1 SER 374 HB2 0.11 0.06 0.10 -0.04 3.95 4.17 3dj5A1 SER 374 HB3 0.14 -0.04 0.02 -0.04 3.93 4.00 3dj5A1 ARG 375 H 0.04 0.41 -0.34 -0.55 8.46 8.02 3dj5A1 ARG 375 HA 0.07 0.09 0.49 -0.75 4.34 4.24 3dj5A1 ARG 375 HB2 0.06 0.10 0.15 -0.04 1.90 2.17 3dj5A1 ARG 375 HB3 0.07 -0.11 0.11 -0.04 1.80 1.83 3dj5A1 ARG 375 HG2 0.07 -0.03 0.01 -0.04 1.67 1.68 3dj5A1 ARG 375 HG3 0.08 0.13 0.06 -0.04 1.67 1.90 3dj5A1 ARG 375 HD2 0.16 -0.03 -0.03 -0.04 3.22 3.28 3dj5A1 ARG 375 HD3 0.09 -0.04 0.01 -0.04 3.22 3.24 3dj5A1 LEU 376 H -0.01 0.34 -0.30 -0.55 8.37 7.85 3dj5A1 LEU 376 HA 0.03 0.01 0.76 -0.75 4.35 4.39 3dj5A1 LEU 376 HB2 -0.09 0.11 0.19 -0.04 1.64 1.80 3dj5A1 LEU 376 HB3 -0.10 -0.01 0.02 -0.04 1.64 1.51 3dj5A1 LEU 376 HG 0.00 0.05 0.02 -0.04 1.64 1.67 3dj5A1 LEU 376 HD13 0.01 0.04 -0.09 -0.04 0.93 0.85 3dj5A1 LEU 376 HD23 -0.05 -0.03 -0.21 -0.04 0.89 0.56 3dj5A1 LEU 377 H -0.10 0.51 -0.02 -0.55 8.37 8.22 3dj5A1 LEU 377 HA -0.52 0.06 0.55 -0.75 4.35 3.69 3dj5A1 LEU 377 HB2 -0.19 0.06 0.14 -0.04 1.64 1.61 3dj5A1 LEU 377 HB3 -0.55 -0.02 0.07 -0.04 1.64 1.10 3dj5A1 LEU 377 HG -0.47 0.08 0.01 -0.04 1.64 1.22 3dj5A1 LEU 377 HD13 -1.00 -0.01 -0.14 -0.04 0.93 -0.27 3dj5A1 LEU 377 HD23 -1.34 -0.03 -0.11 -0.04 0.89 -0.63 3dj5A1 LYS 378 H 0.24 0.44 -0.26 -0.55 8.42 8.30 3dj5A1 LYS 378 HA 0.23 0.13 0.73 -0.75 4.32 4.65 3dj5A1 LYS 378 HB2 0.16 0.04 -0.13 -0.04 1.87 1.90 3dj5A1 LYS 378 HB3 0.14 -0.12 -0.10 -0.04 1.79 1.66 3dj5A1 LYS 378 HG2 0.11 0.07 -0.39 -0.04 1.46 1.21 3dj5A1 LYS 378 HG3 0.10 0.07 -0.26 -0.04 1.46 1.33 3dj5A1 LYS 378 HD2 0.12 -0.14 0.00 -0.04 1.69 1.64 3dj5A1 LYS 378 HD3 0.12 0.16 -0.08 -0.04 1.68 1.84 3dj5A1 LYS 378 HE2 0.08 0.01 -0.04 -0.04 2.99 3.00 3dj5A1 LYS 378 HE3 0.08 -0.08 -0.02 -0.04 2.99 2.93 3dj5A1 HIS 379 H 0.30 0.18 0.10 -0.55 8.41 8.45 3dj5A1 HIS 379 HA 0.05 0.11 0.37 -0.75 4.63 4.40 3dj5A1 HIS 379 HB2 0.09 0.11 0.10 -0.04 3.26 3.53 3dj5A1 HIS 379 HB3 0.05 -0.10 0.08 -0.04 3.20 3.18 3dj5A1 HIS 379 HD2 -0.05 0.18 0.07 -0.04 6.97 7.13 3dj5A1 HIS 379 HE1 -0.05 -0.07 -0.01 -0.04 7.75 7.58 3dj5A1 ASN 380 H 0.16 0.07 -0.18 -0.55 8.53 8.04 3dj5A1 ASN 380 HA 0.02 0.06 0.61 -0.75 4.76 4.70 3dj5A1 ASN 380 HB2 0.10 0.05 0.06 -0.04 2.88 3.05 3dj5A1 ASN 380 HB3 0.08 0.01 0.10 -0.04 2.79 2.94 3dj5A1 ASN 380 HD21 0.03 0.00 -0.02 -0.04 7.03 7.00 3dj5A1 ASN 380 HD22 0.05 0.04 -0.00 -0.04 7.74 7.79 3dj5A1 ALA 381 H -0.05 0.19 0.18 -0.55 8.40 8.17 3dj5A1 ALA 381 HA 0.03 0.20 0.29 -0.75 4.34 4.10 3dj5A1 ALA 381 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 3dj5A1 SER 382 H 0.01 0.05 -0.16 -0.55 8.46 7.81 3dj5A1 SER 382 HA 0.02 0.07 0.36 -0.75 4.49 4.19 3dj5A1 SER 382 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 3dj5A1 SER 382 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 3dj5A1 GLN 383 H 0.05 0.36 -0.49 -0.55 8.47 7.84 3dj5A1 GLN 383 HA 0.05 0.07 0.54 -0.75 4.36 4.27 3dj5A1 GLN 383 HB2 0.07 0.16 0.04 -0.04 2.15 2.39 3dj5A1 GLN 383 HB3 0.07 0.00 0.04 -0.04 2.02 2.09 3dj5A1 GLN 383 HG2 0.04 0.01 -0.02 -0.04 2.40 2.40 3dj5A1 GLN 383 HG3 0.04 -0.11 -0.09 -0.04 2.39 2.19 3dj5A1 GLN 383 HE21 0.04 -0.00 -0.00 -0.04 6.97 6.97 3dj5A1 GLN 383 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 3dj5A1 ARG 384 H 0.07 0.30 -0.20 -0.55 8.46 8.08 3dj5A1 ARG 384 HA 0.08 0.21 0.44 -0.75 4.34 4.32 3dj5A1 ARG 384 HB2 0.08 -0.03 0.11 -0.04 1.90 2.02 3dj5A1 ARG 384 HB3 0.09 0.01 0.07 -0.04 1.80 1.93 3dj5A1 ARG 384 HG2 0.17 0.08 0.07 -0.04 1.67 1.94 3dj5A1 ARG 384 HG3 0.13 -0.02 0.04 -0.04 1.67 1.78 3dj5A1 ARG 384 HD2 0.12 -0.06 0.13 -0.04 3.22 3.38 3dj5A1 ARG 384 HD3 0.24 -0.06 0.06 -0.04 3.22 3.41 3dj5A1 LEU 385 H 0.06 0.52 0.24 -0.55 8.37 8.64 3dj5A1 LEU 385 HA 0.06 -0.03 0.48 -0.75 4.35 4.10 3dj5A1 LEU 385 HB2 0.07 0.11 0.03 -0.04 1.64 1.81 3dj5A1 LEU 385 HB3 0.06 -0.04 -0.02 -0.04 1.64 1.60 3dj5A1 LEU 385 HG 0.09 -0.05 -0.19 -0.04 1.64 1.44 3dj5A1 LEU 385 HD13 0.10 0.00 -0.02 -0.04 0.93 0.98 3dj5A1 LEU 385 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 3dj5A1 THR 386 H 0.06 0.06 0.18 -0.55 8.28 8.03 3dj5A1 THR 386 HA 0.06 0.19 0.43 -0.75 4.39 4.32 3dj5A1 THR 386 HB 0.05 -0.06 0.15 -0.04 4.32 4.42 3dj5A1 THR 386 HG23 0.04 0.06 0.07 -0.04 1.22 1.35 3dj5A1 LEU 387 H 0.08 0.19 0.15 -0.55 8.37 8.24 3dj5A1 LEU 387 HA 0.09 0.13 0.42 -0.75 4.35 4.23 3dj5A1 LEU 387 HB2 0.11 -0.04 0.13 -0.04 1.64 1.80 3dj5A1 LEU 387 HB3 0.10 0.07 0.01 -0.04 1.64 1.78 3dj5A1 LEU 387 HG 0.13 -0.00 0.06 -0.04 1.64 1.78 3dj5A1 LEU 387 HD13 0.21 0.04 -0.04 -0.04 0.93 1.10 3dj5A1 LEU 387 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 3dj5A1 ALA 388 H 0.07 0.09 -0.11 -0.55 8.40 7.91 3dj5A1 ALA 388 HA 0.07 0.12 0.44 -0.75 4.34 4.22 3dj5A1 ALA 388 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 3dj5A1 GLU 389 H 0.07 0.06 -0.38 -0.55 8.60 7.81 3dj5A1 GLU 389 HA 0.08 0.09 0.36 -0.75 4.29 4.06 3dj5A1 GLU 389 HB2 0.08 0.08 0.06 -0.04 2.09 2.26 3dj5A1 GLU 389 HB3 0.09 0.04 -0.01 -0.04 1.99 2.06 3dj5A1 GLU 389 HG2 0.06 0.05 -0.01 -0.04 2.34 2.39 3dj5A1 GLU 389 HG3 0.06 -0.09 -0.00 -0.04 2.34 2.26 3dj5A1 VAL 390 H 0.09 0.45 -0.23 -0.55 8.24 8.00 3dj5A1 VAL 390 HA 0.13 0.01 0.47 -0.75 4.13 3.98 3dj5A1 VAL 390 HB 0.09 0.14 0.13 -0.04 2.12 2.44 3dj5A1 VAL 390 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.85 3dj5A1 VAL 390 HG23 0.07 0.06 -0.11 -0.04 0.95 0.92 3dj5A1 LEU 391 H 0.09 0.43 -0.21 -0.55 8.37 8.13 3dj5A1 LEU 391 HA 0.09 0.02 0.33 -0.75 4.35 4.03 3dj5A1 LEU 391 HB2 0.07 0.12 0.10 -0.04 1.64 1.89 3dj5A1 LEU 391 HB3 0.06 -0.02 0.05 -0.04 1.64 1.69 3dj5A1 LEU 391 HG 0.08 0.11 0.04 -0.04 1.64 1.82 3dj5A1 LEU 391 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.87 3dj5A1 LEU 391 HD23 0.07 -0.01 0.01 -0.04 0.89 0.93 3dj5A1 GLU 392 H 0.10 0.19 -0.56 -0.55 8.60 7.78 3dj5A1 GLU 392 HA 0.06 0.16 0.75 -0.75 4.29 4.51 3dj5A1 GLU 392 HB2 0.06 0.06 0.01 -0.04 2.09 2.17 3dj5A1 GLU 392 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.99 3dj5A1 GLU 392 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 3dj5A1 GLU 392 HG3 0.03 -0.01 0.10 -0.04 2.34 2.42 3dj5A1 HIS 393 H 0.21 0.34 -0.28 -0.55 8.41 8.13 3dj5A1 HIS 393 HA 0.08 0.09 0.47 -0.75 4.63 4.52 3dj5A1 HIS 393 HB2 0.10 0.15 0.20 -0.04 3.26 3.68 3dj5A1 HIS 393 HB3 0.16 -0.04 0.16 -0.04 3.20 3.44 3dj5A1 HIS 393 HD2 0.07 0.08 -0.01 -0.04 6.97 7.07 3dj5A1 HIS 393 HE1 0.10 0.08 0.11 -0.04 7.75 7.99 3dj5A1 PRO 394 HA 0.02 0.14 0.36 -0.51 4.44 4.45 3dj5A1 PRO 394 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 3dj5A1 PRO 394 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 3dj5A1 PRO 394 HG2 -0.19 0.02 0.10 -0.04 2.03 1.92 3dj5A1 PRO 394 HG3 -0.10 0.10 0.12 -0.04 2.03 2.11 3dj5A1 PRO 394 HD2 -1.26 0.04 0.22 -0.04 3.68 2.64 3dj5A1 PRO 394 HD3 -0.28 0.23 0.27 -0.04 3.65 3.83 3dj5A1 TRP 395 H 0.70 0.14 -0.20 -0.55 7.97 8.06 3dj5A1 TRP 395 HA 0.09 0.07 0.38 -0.75 4.62 4.41 3dj5A1 TRP 395 HB2 0.21 -0.06 -0.03 -0.04 3.23 3.31 3dj5A1 TRP 395 HB3 0.21 0.06 -0.06 -0.04 3.23 3.40 3dj5A1 TRP 395 HD1 0.04 -0.05 -0.02 -0.04 7.22 7.14 3dj5A1 TRP 395 HE1 0.02 -0.01 0.00 -0.04 10.20 10.17 3dj5A1 TRP 395 HE3 -0.01 0.03 -0.24 -0.04 7.59 7.34 3dj5A1 TRP 395 HZ2 0.04 -0.03 0.02 -0.04 7.44 7.43 3dj5A1 TRP 395 HZ3 0.04 0.04 -0.13 -0.04 7.13 7.04 3dj5A1 TRP 395 HH2 0.07 0.01 -0.07 -0.04 7.19 7.15 3dj5A1 ILE 396 H 0.46 0.12 -0.25 -0.55 8.25 8.03 3dj5A1 ILE 396 HA -0.11 -0.02 0.47 -0.75 4.18 3.77 3dj5A1 ILE 396 HB 0.20 0.20 0.08 -0.04 1.89 2.33 3dj5A1 ILE 396 HG12 0.38 -0.16 0.01 -0.04 1.49 1.69 3dj5A1 ILE 396 HG13 0.20 0.19 0.01 -0.04 1.21 1.58 3dj5A1 ILE 396 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 3dj5A1 ILE 396 HD13 0.28 -0.02 -0.02 -0.04 0.88 1.08 3dj5A1 LYS 397 H 0.07 0.57 -0.16 -0.55 8.42 8.35 3dj5A1 LYS 397 HA -0.02 0.06 0.39 -0.75 4.32 4.00 3dj5A1 LYS 397 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 3dj5A1 LYS 397 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 3dj5A1 LYS 397 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 3dj5A1 LYS 397 HG3 0.05 0.13 -0.19 -0.04 1.46 1.42 3dj5A1 LYS 397 HD2 0.03 0.10 -0.06 -0.04 1.69 1.72 3dj5A1 LYS 397 HD3 0.02 -0.07 -0.11 -0.04 1.68 1.48 3dj5A1 LYS 397 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3dj5A1 LYS 397 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3dj5A1 ALA 398 H -0.07 0.39 -0.28 -0.55 8.40 7.90 3dj5A1 ALA 398 HA -0.08 0.06 0.38 -0.75 4.34 3.95 3dj5A1 ALA 398 HB3 -0.09 -0.03 0.09 -0.04 1.41 1.34 3dj5A1 ASN 399 H -0.29 0.24 -0.41 -0.55 8.53 7.52 3dj5A1 ASN 399 HA -0.24 0.16 0.82 -0.75 4.76 4.75 3dj5A1 ASN 399 HB2 -0.95 0.15 0.05 -0.04 2.88 2.08 3dj5A1 ASN 399 HB3 -0.53 -0.08 -0.18 -0.04 2.79 1.96 3dj5A1 ASN 399 HD21 -0.55 -0.13 -0.05 -0.04 7.03 6.26 3dj5A1 ASN 399 HD22 -1.60 0.38 0.06 -0.04 7.74 6.54 3dj5A1 SER 400 H -0.19 0.52 0.08 -0.55 8.46 8.32 3dj5A1 SER 400 HA -0.15 -0.06 0.39 -0.75 4.49 3.92 3dj5A1 SER 400 HB2 -0.09 0.05 0.03 -0.04 3.95 3.91 3dj5A1 SER 400 HB3 -0.06 0.07 0.05 -0.04 3.93 3.95 3dj5A1 SER 401 H -0.10 0.09 0.10 -0.55 8.46 8.00 3dj5A1 SER 401 HA -0.07 0.14 0.29 -0.75 4.49 4.09 3dj5A1 SER 401 HB2 -0.08 -0.02 0.08 -0.04 3.95 3.89 3dj5A1 SER 401 HB3 -0.07 0.02 0.05 -0.04 3.93 3.90