============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 3 0.900 10.443 130.295 7.136 -99.200 -91.000 TYR 10 0.840 12.627 153.349 -8.698 -99.200 -91.000 TYR 15 0.840 18.558 145.892 -4.641 -99.200 -91.000 TYR 16 0.840 10.325 148.863 -3.112 -99.200 -91.000 PHE 28 1.000 2.273 149.467 7.046 -99.200 -91.000 TRP 40 1.040 11.542 153.973 10.732 -99.200 -91.000 TRP6 40 1.020 10.353 155.218 9.091 -99.200 -91.000 PHE 52 1.000 -1.322 164.207 5.633 -99.200 -91.000 HIS 54 0.900 6.174 157.524 1.848 -99.200 -91.000 TYR 57 0.840 -0.079 149.752 13.313 -99.200 -91.000 HIS 59 0.900 -2.809 152.913 17.565 -99.200 -91.000 TYR 65 0.840 -2.218 149.301 19.438 -99.200 -91.000 PHE 72 1.000 11.925 154.941 16.704 -99.200 -91.000 TYR 76 0.840 17.268 159.935 10.270 -99.200 -91.000 TYR 84 0.840 2.353 156.022 19.567 -99.200 -91.000 PHE 102 1.000 4.447 148.166 14.984 -99.200 -91.000 PHE 113 1.000 13.066 158.836 6.873 -99.200 -91.000 PHE 115 1.000 10.241 164.765 -2.161 -99.200 -91.000 PHE 118 1.000 12.501 154.676 2.534 -99.200 -91.000 TYR 126 0.840 25.565 141.588 15.892 -99.200 -91.000 PHE 138 1.000 17.975 136.706 12.273 -99.200 -91.000 TYR 139 0.840 19.173 140.200 17.887 -99.200 -91.000 PHE 152 1.000 19.992 138.958 8.472 -99.200 -91.000 PHE 154 1.000 19.204 141.208 2.819 -99.200 -91.000 TYR 155 0.840 20.555 137.039 -6.546 -99.200 -91.000 PHE 171 1.000 14.628 137.719 6.813 -99.200 -91.000 PHE 179 1.000 26.285 130.179 -1.623 -99.200 -91.000 TRP 185 1.040 31.693 131.105 7.192 -99.200 -91.000 TRP6 185 1.020 29.479 131.949 7.289 -99.200 -91.000 TYR 193 0.840 26.959 150.903 11.332 -99.200 -91.000 TRP 194 1.040 24.403 142.158 10.648 -99.200 -91.000 TRP6 194 1.020 24.808 139.974 11.492 -99.200 -91.000 PHE 198 1.000 37.868 149.188 3.936 -99.200 -91.000 TYR 207 0.840 45.796 146.040 -0.401 -99.200 -91.000 HIS 213 0.900 40.595 153.060 8.120 -99.200 -91.000 TRP 244 1.040 24.872 169.262 -14.753 -99.200 -91.000 TRP6 244 1.020 22.580 168.705 -14.601 -99.200 -91.000 TYR 248 0.840 32.212 162.850 -5.732 -99.200 -91.000 PHE 263 1.000 35.382 147.645 -1.568 -99.200 -91.000 PHE 265 1.000 35.109 144.043 3.119 -99.200 -91.000 TYR 268 0.840 39.590 135.285 4.484 -99.200 -91.000 PHE 270 1.000 35.609 139.060 0.464 -99.200 -91.000 TYR 275 0.840 31.026 147.723 -17.526 -99.200 -91.000 TYR 277 0.840 34.757 151.182 -9.845 -99.200 -91.000 PHE 294 1.000 29.946 157.107 9.019 -99.200 -91.000 PHE 308 1.000 31.615 143.771 -1.328 -99.200 -91.000 TYR 312 0.840 32.375 139.459 -3.785 -99.200 -91.000 TYR 313 0.840 23.369 134.246 -0.824 -99.200 -91.000 TYR 316 0.840 24.149 140.249 6.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dp5A1 GLY 0 HA2 0.05 -0.18 0.20 -0.51 4.01 3.57 1dp5A1 GLY 0 HA3 0.04 -0.03 0.16 -0.51 4.01 3.67 1dp5A1 GLY 1 H 0.05 -0.04 -0.35 -0.55 8.43 7.55 1dp5A1 GLY 1 HA2 -0.04 0.25 0.78 -0.51 4.01 4.50 1dp5A1 GLY 1 HA3 0.13 0.02 -0.04 -0.51 4.01 3.60 1dp5A1 HIS 2 H 0.37 0.71 0.24 -0.55 8.41 9.19 1dp5A1 HIS 2 HA 0.07 0.17 0.90 -0.75 4.63 5.01 1dp5A1 HIS 2 HB2 0.16 -0.05 0.24 -0.04 3.26 3.56 1dp5A1 HIS 2 HB3 0.08 -0.06 0.07 -0.04 3.20 3.25 1dp5A1 HIS 2 HD2 0.12 0.19 0.21 -0.04 6.97 7.44 1dp5A1 HIS 2 HE1 0.03 0.04 0.02 -0.04 7.75 7.79 1dp5A1 ASP 3 H 0.07 0.21 0.17 -0.55 8.40 8.30 1dp5A1 ASP 3 HA 0.06 0.15 0.64 -0.75 4.63 4.74 1dp5A1 ASP 3 HB2 0.04 0.00 0.09 -0.04 2.71 2.80 1dp5A1 ASP 3 HB3 0.04 -0.00 -0.08 -0.04 2.70 2.62 1dp5A1 VAL 4 H 0.03 0.66 0.37 -0.55 8.24 8.75 1dp5A1 VAL 4 HA 0.06 0.14 0.96 -0.75 4.13 4.54 1dp5A1 VAL 4 HB 0.12 -0.03 0.18 -0.04 2.12 2.34 1dp5A1 VAL 4 HG13 0.06 0.02 -0.05 -0.04 0.97 0.96 1dp5A1 VAL 4 HG23 0.18 -0.00 -0.29 -0.04 0.95 0.80 1dp5A1 PRO 5 HA 0.03 0.13 0.56 -0.51 4.44 4.66 1dp5A1 PRO 5 HB2 0.02 -0.01 0.04 -0.04 2.28 2.28 1dp5A1 PRO 5 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1dp5A1 PRO 5 HG2 0.02 0.04 0.11 -0.04 2.03 2.17 1dp5A1 PRO 5 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1dp5A1 PRO 5 HD2 0.03 0.08 0.27 -0.04 3.68 4.01 1dp5A1 PRO 5 HD3 0.04 0.22 0.28 -0.04 3.65 4.15 1dp5A1 LEU 6 H 0.04 0.41 0.16 -0.55 8.37 8.43 1dp5A1 LEU 6 HA 0.02 0.28 0.95 -0.75 4.35 4.85 1dp5A1 LEU 6 HB2 0.09 -0.08 -0.40 -0.04 1.64 1.21 1dp5A1 LEU 6 HB3 0.16 0.02 -0.18 -0.04 1.64 1.60 1dp5A1 LEU 6 HG -0.01 -0.07 -0.36 -0.04 1.64 1.15 1dp5A1 LEU 6 HD13 0.06 0.00 -0.11 -0.04 0.93 0.84 1dp5A1 LEU 6 HD23 0.00 0.04 -0.24 -0.04 0.89 0.65 1dp5A1 THR 7 H -0.18 0.81 0.34 -0.55 8.28 8.70 1dp5A1 THR 7 HA -0.13 0.05 0.89 -0.75 4.39 4.45 1dp5A1 THR 7 HB -0.89 0.03 0.16 -0.04 4.32 3.57 1dp5A1 THR 7 HG23 -0.29 -0.00 -0.16 -0.04 1.22 0.72 1dp5A1 ASN 8 H -0.12 0.15 0.22 -0.55 8.53 8.24 1dp5A1 ASN 8 HA -0.54 0.25 0.95 -0.75 4.76 4.67 1dp5A1 ASN 8 HB2 -0.14 0.16 0.10 -0.04 2.88 2.97 1dp5A1 ASN 8 HB3 -0.11 -0.03 0.13 -0.04 2.79 2.75 1dp5A1 ASN 8 HD21 -0.07 -0.08 -0.10 -0.04 7.03 6.75 1dp5A1 ASN 8 HD22 -0.02 0.00 -0.28 -0.04 7.74 7.40 1dp5A1 TYR 9 H -0.14 0.76 0.31 -0.55 8.29 8.66 1dp5A1 TYR 9 HA -0.05 0.19 1.01 -0.75 4.56 4.96 1dp5A1 TYR 9 HB2 0.13 0.04 -0.03 -0.04 3.06 3.16 1dp5A1 TYR 9 HB3 0.07 -0.01 0.22 -0.04 2.98 3.22 1dp5A1 TYR 9 HD2 0.07 -0.01 0.02 -0.04 7.15 7.19 1dp5A1 TYR 9 HE2 0.06 0.02 -0.02 -0.04 6.85 6.87 1dp5A1 LEU 10 H -0.15 0.26 0.08 -0.55 8.37 8.01 1dp5A1 LEU 10 HA -0.16 0.07 0.33 -0.75 4.35 3.83 1dp5A1 LEU 10 HB2 -0.51 0.11 -0.44 -0.04 1.64 0.75 1dp5A1 LEU 10 HB3 -0.21 0.05 0.17 -0.04 1.64 1.61 1dp5A1 LEU 10 HG -0.23 0.01 0.05 -0.04 1.64 1.43 1dp5A1 LEU 10 HD13 -0.43 -0.00 0.03 -0.04 0.93 0.48 1dp5A1 LEU 10 HD23 -0.64 0.01 -0.06 -0.04 0.89 0.16 1dp5A1 ASN 11 H -0.18 0.03 -0.52 -0.55 8.53 7.31 1dp5A1 ASN 11 HA -0.10 0.03 0.22 -0.75 4.76 4.15 1dp5A1 ASN 11 HB2 -0.02 0.27 -0.15 -0.04 2.88 2.93 1dp5A1 ASN 11 HB3 0.04 0.08 0.21 -0.04 2.79 3.08 1dp5A1 ASN 11 HD21 0.04 -0.17 0.11 -0.04 7.03 6.97 1dp5A1 ASN 11 HD22 0.04 0.16 0.09 -0.04 7.74 7.99 1dp5A1 ALA 12 H -0.08 0.41 -0.33 -0.55 8.40 7.84 1dp5A1 ALA 12 HA 0.07 0.18 0.88 -0.75 4.34 4.71 1dp5A1 ALA 12 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1dp5A1 GLN 13 H -0.04 0.21 0.12 -0.55 8.47 8.22 1dp5A1 GLN 13 HA 0.19 0.13 0.62 -0.75 4.36 4.55 1dp5A1 GLN 13 HB2 0.22 0.05 -0.28 -0.04 2.15 2.10 1dp5A1 GLN 13 HB3 0.31 -0.05 0.00 -0.04 2.02 2.24 1dp5A1 GLN 13 HG2 0.33 -0.05 -0.14 -0.04 2.40 2.50 1dp5A1 GLN 13 HG3 0.19 0.03 0.07 -0.04 2.39 2.64 1dp5A1 GLN 13 HE21 0.16 -0.01 0.04 -0.04 6.97 7.13 1dp5A1 GLN 13 HE22 0.09 0.08 0.09 -0.04 7.69 7.91 1dp5A1 TYR 14 H 0.32 0.27 0.13 -0.55 8.29 8.46 1dp5A1 TYR 14 HA -0.00 0.37 1.14 -0.75 4.56 5.31 1dp5A1 TYR 14 HB2 0.06 0.02 0.09 -0.04 3.06 3.19 1dp5A1 TYR 14 HB3 0.03 0.02 -0.04 -0.04 2.98 2.94 1dp5A1 TYR 14 HD2 0.01 0.01 -0.18 -0.04 7.15 6.94 1dp5A1 TYR 14 HE2 -0.03 0.07 -0.07 -0.04 6.85 6.78 1dp5A1 TYR 15 H -0.31 0.52 0.34 -0.55 8.29 8.29 1dp5A1 TYR 15 HA 0.09 0.16 0.92 -0.75 4.56 4.97 1dp5A1 TYR 15 HB2 0.07 0.05 0.03 -0.04 3.06 3.17 1dp5A1 TYR 15 HB3 0.09 -0.02 -0.24 -0.04 2.98 2.77 1dp5A1 TYR 15 HD2 0.07 -0.02 -0.32 -0.04 7.15 6.83 1dp5A1 TYR 15 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.67 1dp5A1 THR 16 H 0.21 0.68 0.43 -0.55 8.28 9.05 1dp5A1 THR 16 HA 0.08 0.13 0.91 -0.75 4.39 4.76 1dp5A1 THR 16 HB 0.06 -0.03 -0.09 -0.04 4.32 4.22 1dp5A1 THR 16 HG23 0.05 0.01 -0.18 -0.04 1.22 1.05 1dp5A1 ASP 17 H 0.06 0.15 0.23 -0.55 8.40 8.30 1dp5A1 ASP 17 HA 0.07 0.30 0.96 -0.75 4.63 5.20 1dp5A1 ASP 17 HB2 0.03 -0.04 0.15 -0.04 2.71 2.81 1dp5A1 ASP 17 HB3 0.03 0.08 0.09 -0.04 2.70 2.85 1dp5A1 ILE 18 H 0.05 0.56 0.47 -0.55 8.25 8.78 1dp5A1 ILE 18 HA -0.01 0.24 0.89 -0.75 4.18 4.54 1dp5A1 ILE 18 HB -0.07 0.06 0.17 -0.04 1.89 2.02 1dp5A1 ILE 18 HG12 0.02 0.01 -0.14 -0.04 1.49 1.35 1dp5A1 ILE 18 HG13 0.10 -0.00 -0.37 -0.04 1.21 0.89 1dp5A1 ILE 18 HG23 -0.06 -0.03 -0.22 -0.04 0.93 0.58 1dp5A1 ILE 18 HD13 -0.20 -0.01 -0.22 -0.04 0.88 0.40 1dp5A1 THR 19 H -0.02 0.44 0.38 -0.55 8.28 8.53 1dp5A1 THR 19 HA 0.10 0.39 0.82 -0.75 4.39 4.95 1dp5A1 THR 19 HB 0.02 -0.06 -0.03 -0.04 4.32 4.21 1dp5A1 THR 19 HG23 -0.01 -0.02 -0.29 -0.04 1.22 0.87 1dp5A1 LEU 20 H 0.17 0.52 0.36 -0.55 8.37 8.87 1dp5A1 LEU 20 HA -0.08 0.38 0.85 -0.75 4.35 4.74 1dp5A1 LEU 20 HB2 -0.01 0.00 -0.04 -0.04 1.64 1.55 1dp5A1 LEU 20 HB3 -0.21 -0.06 -0.15 -0.04 1.64 1.18 1dp5A1 LEU 20 HG -1.48 -0.05 -0.21 -0.04 1.64 -0.14 1dp5A1 LEU 20 HD13 -0.48 0.04 -0.16 -0.04 0.93 0.30 1dp5A1 LEU 20 HD23 -0.80 -0.01 -0.29 -0.04 0.89 -0.25 1dp5A1 GLY 21 H 0.07 0.21 0.11 -0.55 8.43 8.28 1dp5A1 GLY 21 HA2 0.19 -0.13 0.32 -0.51 4.01 3.88 1dp5A1 GLY 21 HA3 0.23 0.16 0.33 -0.51 4.01 4.22 1dp5A1 THR 22 H 0.12 -0.00 0.12 -0.55 8.28 7.97 1dp5A1 THR 22 HA 0.05 0.14 0.72 -0.75 4.39 4.54 1dp5A1 THR 22 HB 0.06 -0.19 0.18 -0.04 4.32 4.34 1dp5A1 THR 22 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 1dp5A1 PRO 23 HA 0.03 0.06 0.36 -0.51 4.44 4.38 1dp5A1 PRO 23 HB2 0.01 0.10 0.02 -0.04 2.28 2.37 1dp5A1 PRO 23 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1dp5A1 PRO 23 HG2 0.01 0.05 -0.00 -0.04 2.03 2.05 1dp5A1 PRO 23 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 1dp5A1 PRO 23 HD2 0.03 0.35 0.46 -0.04 3.68 4.48 1dp5A1 PRO 23 HD3 0.02 0.03 0.28 -0.04 3.65 3.94 1dp5A1 PRO 24 HA 0.05 0.27 0.34 -0.51 4.44 4.59 1dp5A1 PRO 24 HB2 0.00 -0.01 -0.11 -0.04 2.28 2.12 1dp5A1 PRO 24 HB3 0.02 0.03 -0.00 -0.04 2.02 2.03 1dp5A1 PRO 24 HG2 0.00 0.01 0.07 -0.04 2.03 2.06 1dp5A1 PRO 24 HG3 0.01 0.03 0.03 -0.04 2.03 2.05 1dp5A1 PRO 24 HD2 0.01 0.04 0.18 -0.04 3.68 3.88 1dp5A1 PRO 24 HD3 0.02 0.12 0.15 -0.04 3.65 3.89 1dp5A1 GLN 25 H 0.09 0.59 0.34 -0.55 8.47 8.95 1dp5A1 GLN 25 HA -0.08 0.11 0.86 -0.75 4.36 4.49 1dp5A1 GLN 25 HB2 0.32 -0.01 0.16 -0.04 2.15 2.58 1dp5A1 GLN 25 HB3 -0.04 0.03 0.02 -0.04 2.02 1.98 1dp5A1 GLN 25 HG2 0.00 0.01 -0.00 -0.04 2.40 2.37 1dp5A1 GLN 25 HG3 0.08 0.19 -0.15 -0.04 2.39 2.47 1dp5A1 GLN 25 HE21 -0.09 0.16 -0.09 -0.04 6.97 6.90 1dp5A1 GLN 25 HE22 0.07 0.13 -0.20 -0.04 7.69 7.66 1dp5A1 ASN 26 H -0.25 0.14 0.13 -0.55 8.53 8.01 1dp5A1 ASN 26 HA -0.13 0.29 0.89 -0.75 4.76 5.05 1dp5A1 ASN 26 HB2 -0.18 -0.03 0.10 -0.04 2.88 2.72 1dp5A1 ASN 26 HB3 -0.11 0.00 0.01 -0.04 2.79 2.65 1dp5A1 ASN 26 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.87 1dp5A1 ASN 26 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.66 1dp5A1 PHE 27 H 0.01 0.54 0.34 -0.55 8.34 8.68 1dp5A1 PHE 27 HA -0.04 0.14 0.76 -0.75 4.62 4.73 1dp5A1 PHE 27 HB2 -0.11 -0.05 -0.16 -0.04 3.15 2.79 1dp5A1 PHE 27 HB3 -0.10 0.00 -0.10 -0.04 3.06 2.82 1dp5A1 PHE 27 HD2 -0.07 0.03 -0.23 -0.04 7.28 6.97 1dp5A1 PHE 27 HE2 0.02 -0.02 -0.43 -0.04 7.38 6.91 1dp5A1 PHE 27 HZ 0.16 -0.10 -0.40 -0.04 7.32 6.94 1dp5A1 LYS 28 H 0.07 0.19 0.22 -0.55 8.42 8.35 1dp5A1 LYS 28 HA 0.10 0.28 0.89 -0.75 4.32 4.84 1dp5A1 LYS 28 HB2 -0.09 -0.02 0.27 -0.04 1.87 1.99 1dp5A1 LYS 28 HB3 -0.14 -0.00 0.01 -0.04 1.79 1.62 1dp5A1 LYS 28 HG2 0.09 -0.00 -0.10 -0.04 1.46 1.41 1dp5A1 LYS 28 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.37 1dp5A1 LYS 28 HD2 -0.27 0.23 0.02 -0.04 1.69 1.63 1dp5A1 LYS 28 HD3 0.05 -0.06 -0.07 -0.04 1.68 1.55 1dp5A1 LYS 28 HE2 0.09 -0.04 -0.05 -0.04 2.99 2.95 1dp5A1 LYS 28 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1dp5A1 VAL 29 H 0.09 0.76 0.36 -0.55 8.24 8.90 1dp5A1 VAL 29 HA -0.05 0.26 1.04 -0.75 4.13 4.63 1dp5A1 VAL 29 HB -0.19 -0.05 -0.22 -0.04 2.12 1.62 1dp5A1 VAL 29 HG13 -0.16 -0.02 -0.45 -0.04 0.97 0.31 1dp5A1 VAL 29 HG23 -0.05 0.01 -0.26 -0.04 0.95 0.61 1dp5A1 ILE 30 H -0.19 0.40 0.35 -0.55 8.25 8.26 1dp5A1 ILE 30 HA 0.06 0.24 0.90 -0.75 4.18 4.63 1dp5A1 ILE 30 HB -0.25 -0.11 0.14 -0.04 1.89 1.63 1dp5A1 ILE 30 HG12 -0.58 0.01 0.06 -0.04 1.49 0.94 1dp5A1 ILE 30 HG13 -0.61 0.03 0.04 -0.04 1.21 0.62 1dp5A1 ILE 30 HG23 -0.04 0.06 -0.17 -0.04 0.93 0.74 1dp5A1 ILE 30 HD13 0.08 -0.00 -0.05 -0.04 0.88 0.86 1dp5A1 LEU 31 H 0.10 0.24 0.10 -0.55 8.37 8.26 1dp5A1 LEU 31 HA 0.03 0.21 0.59 -0.75 4.35 4.42 1dp5A1 LEU 31 HB2 0.25 0.01 0.11 -0.04 1.64 1.97 1dp5A1 LEU 31 HB3 0.45 -0.04 -0.03 -0.04 1.64 1.99 1dp5A1 LEU 31 HG 0.17 0.01 -0.07 -0.04 1.64 1.70 1dp5A1 LEU 31 HD13 0.03 0.03 -0.18 -0.04 0.93 0.76 1dp5A1 LEU 31 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 1dp5A1 ASP 32 H -0.03 0.73 0.21 -0.55 8.40 8.77 1dp5A1 ASP 32 HA -0.08 0.07 0.87 -0.75 4.63 4.74 1dp5A1 ASP 32 HB2 -0.05 0.12 -0.18 -0.04 2.71 2.56 1dp5A1 ASP 32 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 1dp5A1 THR 33 H -0.19 0.12 0.18 -0.55 8.28 7.85 1dp5A1 THR 33 HA 0.11 0.09 0.45 -0.75 4.39 4.29 1dp5A1 THR 33 HB 0.09 0.09 0.18 -0.04 4.32 4.65 1dp5A1 THR 33 HG23 -0.80 0.04 -0.01 -0.04 1.22 0.41 1dp5A1 GLY 34 H 0.06 -0.05 -0.50 -0.55 8.43 7.39 1dp5A1 GLY 34 HA2 0.33 0.14 0.58 -0.51 4.01 4.56 1dp5A1 GLY 34 HA3 0.18 -0.01 0.21 -0.51 4.01 3.89 1dp5A1 SER 35 H 0.11 0.38 -0.18 -0.55 8.46 8.22 1dp5A1 SER 35 HA 0.03 0.21 0.54 -0.75 4.49 4.52 1dp5A1 SER 35 HB2 0.13 -0.05 0.09 -0.04 3.95 4.08 1dp5A1 SER 35 HB3 0.13 0.11 -0.16 -0.04 3.93 3.97 1dp5A1 SER 36 H 0.08 0.20 0.04 -0.55 8.46 8.23 1dp5A1 SER 36 HA 0.10 0.12 0.80 -0.75 4.49 4.76 1dp5A1 SER 36 HB2 0.04 0.00 -0.35 -0.04 3.95 3.60 1dp5A1 SER 36 HB3 0.06 0.08 -0.14 -0.04 3.93 3.90 1dp5A1 ASN 37 H 0.14 0.06 0.03 -0.55 8.53 8.22 1dp5A1 ASN 37 HA 0.10 0.35 1.05 -0.75 4.76 5.52 1dp5A1 ASN 37 HB2 0.35 -0.08 -0.00 -0.04 2.88 3.11 1dp5A1 ASN 37 HB3 0.25 0.13 -0.09 -0.04 2.79 3.03 1dp5A1 ASN 37 HD21 0.23 0.29 0.00 -0.04 7.03 7.51 1dp5A1 ASN 37 HD22 0.19 0.04 -0.01 -0.04 7.74 7.92 1dp5A1 LEU 38 H 0.05 0.26 0.20 -0.55 8.37 8.34 1dp5A1 LEU 38 HA -0.10 0.38 1.16 -0.75 4.35 5.03 1dp5A1 LEU 38 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.60 1dp5A1 LEU 38 HB3 -0.00 0.06 0.20 -0.04 1.64 1.85 1dp5A1 LEU 38 HG -0.21 -0.05 -0.28 -0.04 1.64 1.06 1dp5A1 LEU 38 HD13 -0.28 0.02 -0.09 -0.04 0.93 0.55 1dp5A1 LEU 38 HD23 -0.23 0.01 -0.12 -0.04 0.89 0.51 1dp5A1 TRP 39 H -0.33 0.65 0.35 -0.55 7.97 8.08 1dp5A1 TRP 39 HA -0.18 0.26 0.64 -0.75 4.62 4.60 1dp5A1 TRP 39 HB2 -0.27 0.04 0.00 -0.04 3.23 2.96 1dp5A1 TRP 39 HB3 -0.33 -0.02 -0.19 -0.04 3.23 2.65 1dp5A1 TRP 39 HD1 0.10 -0.02 -0.22 -0.04 7.22 7.05 1dp5A1 TRP 39 HE1 0.06 -0.01 -0.10 -0.04 10.20 10.11 1dp5A1 TRP 39 HE3 -0.18 0.08 -0.53 -0.04 7.59 6.92 1dp5A1 TRP 39 HZ2 -0.86 0.00 -0.15 -0.04 7.44 6.39 1dp5A1 TRP 39 HZ3 -0.26 0.14 -0.12 -0.04 7.13 6.85 1dp5A1 TRP 39 HH2 -0.80 0.08 -0.17 -0.04 7.19 6.25 1dp5A1 VAL 40 H 0.14 0.55 0.31 -0.55 8.24 8.69 1dp5A1 VAL 40 HA -0.20 0.19 0.63 -0.75 4.13 4.00 1dp5A1 VAL 40 HB -0.68 0.14 -0.03 -0.04 2.12 1.51 1dp5A1 VAL 40 HG13 -0.73 -0.03 -0.33 -0.04 0.97 -0.16 1dp5A1 VAL 40 HG23 -0.43 -0.01 -0.20 -0.04 0.95 0.27 1dp5A1 PRO 41 HA 0.09 -0.04 0.58 -0.51 4.44 4.57 1dp5A1 PRO 41 HB2 0.12 0.06 0.03 -0.04 2.28 2.45 1dp5A1 PRO 41 HB3 0.07 -0.03 0.06 -0.04 2.02 2.09 1dp5A1 PRO 41 HG2 0.14 0.16 0.09 -0.04 2.03 2.38 1dp5A1 PRO 41 HG3 0.17 0.02 0.08 -0.04 2.03 2.27 1dp5A1 PRO 41 HD2 0.13 0.16 0.21 -0.04 3.68 4.14 1dp5A1 PRO 41 HD3 -0.00 0.19 0.10 -0.04 3.65 3.89 1dp5A1 SER 42 H -0.01 0.66 0.34 -0.55 8.46 8.90 1dp5A1 SER 42 HA 0.06 0.14 0.77 -0.75 4.49 4.70 1dp5A1 SER 42 HB2 -0.10 -0.07 -0.29 -0.04 3.95 3.45 1dp5A1 SER 42 HB3 -0.05 0.15 -0.24 -0.04 3.93 3.75 1dp5A1 ASN 43 H -0.09 0.41 0.25 -0.55 8.53 8.56 1dp5A1 ASN 43 HA -0.08 0.15 0.37 -0.75 4.76 4.45 1dp5A1 ASN 43 HB2 -0.14 0.10 -0.10 -0.04 2.88 2.70 1dp5A1 ASN 43 HB3 -0.18 -0.10 0.04 -0.04 2.79 2.51 1dp5A1 ASN 43 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 1dp5A1 ASN 43 HD22 -0.06 0.04 -0.05 -0.04 7.74 7.63 1dp5A1 GLU 44 H -0.07 -0.04 -0.26 -0.55 8.60 7.68 1dp5A1 GLU 44 HA -0.04 0.16 0.49 -0.75 4.29 4.15 1dp5A1 GLU 44 HB2 0.04 -0.05 -0.02 -0.04 2.09 2.02 1dp5A1 GLU 44 HB3 0.04 0.03 0.12 -0.04 1.99 2.13 1dp5A1 GLU 44 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.34 1dp5A1 GLU 44 HG3 -0.09 -0.10 -0.02 -0.04 2.34 2.09 1dp5A1 CYS 45 H -0.09 0.40 -0.61 -0.55 8.50 7.65 1dp5A1 CYS 45 HA -0.04 0.12 0.70 -0.75 4.58 4.61 1dp5A1 CYS 45 HB2 -0.06 0.20 0.36 -0.04 2.97 3.43 1dp5A1 CYS 45 HB3 -0.10 0.25 0.15 -0.04 2.97 3.23 1dp5A1 GLY 46 H -0.01 0.26 0.23 -0.55 8.43 8.37 1dp5A1 GLY 46 HA2 0.01 0.26 0.81 -0.51 4.01 4.57 1dp5A1 GLY 46 HA3 0.07 -0.00 0.37 -0.51 4.01 3.94 1dp5A1 SER 47 H -0.02 0.07 -0.16 -0.55 8.46 7.81 1dp5A1 SER 47 HA 0.10 0.20 0.84 -0.75 4.49 4.87 1dp5A1 SER 47 HB2 0.03 -0.10 0.04 -0.04 3.95 3.89 1dp5A1 SER 47 HB3 0.05 0.07 0.18 -0.04 3.93 4.20 1dp5A1 LEU 48 H 0.11 0.15 0.18 -0.55 8.37 8.27 1dp5A1 LEU 48 HA 0.29 0.14 0.36 -0.75 4.35 4.39 1dp5A1 LEU 48 HB2 0.07 0.04 0.15 -0.04 1.64 1.86 1dp5A1 LEU 48 HB3 0.04 -0.09 0.13 -0.04 1.64 1.68 1dp5A1 LEU 48 HG 0.03 0.06 -0.17 -0.04 1.64 1.52 1dp5A1 LEU 48 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1dp5A1 LEU 48 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1dp5A1 ALA 49 H 0.06 0.03 -0.19 -0.55 8.40 7.75 1dp5A1 ALA 49 HA 0.06 0.16 0.30 -0.75 4.34 4.12 1dp5A1 ALA 49 HB3 0.07 -0.01 -0.21 -0.04 1.41 1.22 1dp5A1 CYS 50 H 0.04 -0.01 -0.44 -0.55 8.50 7.54 1dp5A1 CYS 50 HA 0.07 0.10 0.35 -0.75 4.58 4.34 1dp5A1 CYS 50 HB2 -0.18 0.14 -0.02 -0.04 2.97 2.87 1dp5A1 CYS 50 HB3 -0.15 0.14 -0.05 -0.04 2.97 2.86 1dp5A1 PHE 51 H 0.08 0.27 -0.17 -0.55 8.34 7.97 1dp5A1 PHE 51 HA 0.01 0.05 0.39 -0.75 4.62 4.32 1dp5A1 PHE 51 HB2 -0.00 0.06 0.11 -0.04 3.15 3.28 1dp5A1 PHE 51 HB3 -0.01 -0.04 -0.01 -0.04 3.06 2.96 1dp5A1 PHE 51 HD2 0.00 -0.01 -0.11 -0.04 7.28 7.12 1dp5A1 PHE 51 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.23 1dp5A1 PHE 51 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.23 1dp5A1 LEU 52 H 0.10 0.29 -0.40 -0.55 8.37 7.82 1dp5A1 LEU 52 HA -0.06 0.02 0.52 -0.75 4.35 4.08 1dp5A1 LEU 52 HB2 -0.07 0.08 0.12 -0.04 1.64 1.73 1dp5A1 LEU 52 HB3 -0.31 0.03 0.17 -0.04 1.64 1.49 1dp5A1 LEU 52 HG -0.04 -0.05 0.02 -0.04 1.64 1.53 1dp5A1 LEU 52 HD13 0.05 0.00 -0.11 -0.04 0.93 0.83 1dp5A1 LEU 52 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1dp5A1 HIS 53 H 0.05 0.48 -0.50 -0.55 8.41 7.89 1dp5A1 HIS 53 HA -0.03 0.12 0.87 -0.75 4.63 4.83 1dp5A1 HIS 53 HB2 0.01 -0.00 0.03 -0.04 3.26 3.25 1dp5A1 HIS 53 HB3 0.00 -0.13 0.17 -0.04 3.20 3.19 1dp5A1 HIS 53 HD2 -0.14 -0.18 -0.31 -0.04 6.97 6.29 1dp5A1 HIS 53 HE1 -0.14 0.05 0.02 -0.04 7.75 7.64 1dp5A1 SER 54 H 0.10 0.04 0.17 -0.55 8.46 8.22 1dp5A1 SER 54 HA -0.01 0.05 0.57 -0.75 4.49 4.36 1dp5A1 SER 54 HB2 -0.03 -0.09 0.16 -0.04 3.95 3.94 1dp5A1 SER 54 HB3 -0.27 0.07 0.09 -0.04 3.93 3.78 1dp5A1 LYS 55 H 0.05 0.13 0.18 -0.55 8.42 8.23 1dp5A1 LYS 55 HA 0.27 0.26 0.88 -0.75 4.32 4.97 1dp5A1 LYS 55 HB2 0.02 -0.07 -0.07 -0.04 1.87 1.71 1dp5A1 LYS 55 HB3 0.03 -0.10 -0.49 -0.04 1.79 1.20 1dp5A1 LYS 55 HG2 -0.05 0.01 -0.24 -0.04 1.46 1.15 1dp5A1 LYS 55 HG3 0.06 0.11 -0.55 -0.04 1.46 1.04 1dp5A1 LYS 55 HD2 -0.05 0.38 -0.02 -0.04 1.69 1.96 1dp5A1 LYS 55 HD3 -0.00 -0.11 0.04 -0.04 1.68 1.56 1dp5A1 LYS 55 HE2 -0.10 -0.02 -0.02 -0.04 2.99 2.81 1dp5A1 LYS 55 HE3 -0.06 -0.13 -0.02 -0.04 2.99 2.74 1dp5A1 TYR 56 H 0.28 0.79 0.20 -0.55 8.29 9.01 1dp5A1 TYR 56 HA 0.36 0.12 0.58 -0.75 4.56 4.87 1dp5A1 TYR 56 HB2 -0.12 0.05 -0.08 -0.04 3.06 2.87 1dp5A1 TYR 56 HB3 0.02 0.01 0.08 -0.04 2.98 3.05 1dp5A1 TYR 56 HD2 0.15 0.02 -0.15 -0.04 7.15 7.14 1dp5A1 TYR 56 HE2 0.18 0.00 -0.22 -0.04 6.85 6.78 1dp5A1 ASP 57 H -0.19 0.29 0.06 -0.55 8.40 8.02 1dp5A1 ASP 57 HA -0.42 0.09 0.90 -0.75 4.63 4.45 1dp5A1 ASP 57 HB2 -0.14 0.12 -0.03 -0.04 2.71 2.63 1dp5A1 ASP 57 HB3 -0.15 0.08 0.18 -0.04 2.70 2.77 1dp5A1 HIS 58 H -0.96 0.20 0.02 -0.55 8.41 7.12 1dp5A1 HIS 58 HA -0.66 0.11 0.33 -0.75 4.63 3.66 1dp5A1 HIS 58 HB2 -1.97 0.07 0.06 -0.04 3.26 1.38 1dp5A1 HIS 58 HB3 -0.65 0.00 0.01 -0.04 3.20 2.52 1dp5A1 HIS 58 HD2 -0.33 0.07 -0.29 -0.04 6.97 6.38 1dp5A1 HIS 58 HE1 0.24 0.01 -0.01 -0.04 7.75 7.94 1dp5A1 GLU 59 H -0.28 0.02 -0.31 -0.55 8.60 7.48 1dp5A1 GLU 59 HA 0.04 0.17 0.51 -0.75 4.29 4.26 1dp5A1 GLU 59 HB2 -0.08 -0.02 -0.01 -0.04 2.09 1.94 1dp5A1 GLU 59 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 1dp5A1 GLU 59 HG2 0.08 0.06 -0.00 -0.04 2.34 2.43 1dp5A1 GLU 59 HG3 0.00 -0.12 -0.01 -0.04 2.34 2.17 1dp5A1 ALA 60 H -0.13 0.25 -0.29 -0.55 8.40 7.69 1dp5A1 ALA 60 HA -0.01 0.14 0.64 -0.75 4.34 4.36 1dp5A1 ALA 60 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1dp5A1 SER 61 H 0.00 0.28 -0.56 -0.55 8.46 7.63 1dp5A1 SER 61 HA 0.07 0.47 1.11 -0.75 4.49 5.39 1dp5A1 SER 61 HB2 0.15 0.10 -0.07 -0.04 3.95 4.09 1dp5A1 SER 61 HB3 0.17 0.07 0.15 -0.04 3.93 4.28 1dp5A1 SER 62 H 0.07 0.70 0.35 -0.55 8.46 9.03 1dp5A1 SER 62 HA 0.08 0.15 0.54 -0.75 4.49 4.51 1dp5A1 SER 62 HB2 0.05 -0.01 0.12 -0.04 3.95 4.06 1dp5A1 SER 62 HB3 0.05 0.05 0.13 -0.04 3.93 4.11 1dp5A1 SER 63 H 0.12 -0.07 -0.11 -0.55 8.46 7.86 1dp5A1 SER 63 HA 0.07 0.27 0.80 -0.75 4.49 4.89 1dp5A1 SER 63 HB2 0.08 -0.06 0.11 -0.04 3.95 4.04 1dp5A1 SER 63 HB3 0.06 0.07 0.02 -0.04 3.93 4.04 1dp5A1 TYR 64 H 0.27 0.24 -0.32 -0.55 8.29 7.92 1dp5A1 TYR 64 HA 0.16 0.18 0.67 -0.75 4.56 4.81 1dp5A1 TYR 64 HB2 0.27 -0.15 0.14 -0.04 3.06 3.27 1dp5A1 TYR 64 HB3 0.11 0.30 0.19 -0.04 2.98 3.53 1dp5A1 TYR 64 HD2 0.12 0.07 -0.05 -0.04 7.15 7.24 1dp5A1 TYR 64 HE2 -0.13 -0.04 -0.05 -0.04 6.85 6.59 1dp5A1 LYS 65 H -0.22 0.71 0.42 -0.55 8.42 8.78 1dp5A1 LYS 65 HA -0.37 0.13 0.79 -0.75 4.32 4.12 1dp5A1 LYS 65 HB2 -0.11 0.02 -0.00 -0.04 1.87 1.75 1dp5A1 LYS 65 HB3 -0.17 -0.00 -0.01 -0.04 1.79 1.56 1dp5A1 LYS 65 HG2 -0.10 0.06 0.02 -0.04 1.46 1.40 1dp5A1 LYS 65 HG3 -0.08 -0.03 -0.01 -0.04 1.46 1.31 1dp5A1 LYS 65 HD2 -0.09 -0.03 0.04 -0.04 1.69 1.57 1dp5A1 LYS 65 HD3 -0.15 0.13 0.05 -0.04 1.68 1.66 1dp5A1 LYS 65 HE2 -0.29 -0.07 0.28 -0.04 2.99 2.87 1dp5A1 LYS 65 HE3 -0.12 0.06 0.10 -0.04 2.99 3.00 1dp5A1 ALA 66 H -0.45 0.14 0.11 -0.55 8.40 7.66 1dp5A1 ALA 66 HA -0.41 0.03 0.61 -0.75 4.34 3.82 1dp5A1 ALA 66 HB3 -0.16 0.01 0.04 -0.04 1.41 1.26 1dp5A1 ASN 67 H -0.03 0.07 0.19 -0.55 8.53 8.21 1dp5A1 ASN 67 HA -0.06 0.17 0.67 -0.75 4.76 4.79 1dp5A1 ASN 67 HB2 -0.07 0.09 -0.21 -0.04 2.88 2.64 1dp5A1 ASN 67 HB3 -0.02 0.16 -0.09 -0.04 2.79 2.79 1dp5A1 ASN 67 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1dp5A1 ASN 67 HD22 -0.05 0.06 -0.05 -0.04 7.74 7.67 1dp5A1 GLY 68 H 0.09 0.65 0.31 -0.55 8.43 8.95 1dp5A1 GLY 68 HA2 -0.12 -0.00 0.37 -0.51 4.01 3.75 1dp5A1 GLY 68 HA3 -0.10 0.14 0.57 -0.51 4.01 4.12 1dp5A1 THR 69 H 0.03 0.08 -0.24 -0.55 8.28 7.60 1dp5A1 THR 69 HA 0.02 0.06 0.45 -0.75 4.39 4.16 1dp5A1 THR 69 HB 0.04 -0.07 0.10 -0.04 4.32 4.34 1dp5A1 THR 69 HG23 0.03 0.06 -0.04 -0.04 1.22 1.23 1dp5A1 GLU 70 H 0.04 0.08 0.25 -0.55 8.60 8.43 1dp5A1 GLU 70 HA 0.14 0.15 0.61 -0.75 4.29 4.42 1dp5A1 GLU 70 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 1dp5A1 GLU 70 HB3 0.04 0.01 -0.01 -0.04 1.99 1.98 1dp5A1 GLU 70 HG2 0.05 0.05 0.11 -0.04 2.34 2.51 1dp5A1 GLU 70 HG3 0.02 0.00 0.15 -0.04 2.34 2.47 1dp5A1 PHE 71 H 0.19 0.73 0.39 -0.55 8.34 9.10 1dp5A1 PHE 71 HA -0.02 0.13 0.78 -0.75 4.62 4.75 1dp5A1 PHE 71 HB2 -0.01 0.06 -0.31 -0.04 3.15 2.85 1dp5A1 PHE 71 HB3 -0.04 -0.11 -0.38 -0.04 3.06 2.49 1dp5A1 PHE 71 HD2 -0.08 -0.01 -0.36 -0.04 7.28 6.79 1dp5A1 PHE 71 HE2 -0.17 -0.02 -0.20 -0.04 7.38 6.96 1dp5A1 PHE 71 HZ 0.06 -0.03 -0.18 -0.04 7.32 7.13 1dp5A1 ALA 72 H -0.56 0.28 0.13 -0.55 8.40 7.70 1dp5A1 ALA 72 HA -0.28 0.37 0.75 -0.75 4.34 4.43 1dp5A1 ALA 72 HB3 -0.12 -0.00 -0.06 -0.04 1.41 1.19 1dp5A1 ILE 73 H -0.25 0.75 0.32 -0.55 8.25 8.52 1dp5A1 ILE 73 HA -0.30 0.15 0.77 -0.75 4.18 4.04 1dp5A1 ILE 73 HB -0.17 -0.06 0.10 -0.04 1.89 1.72 1dp5A1 ILE 73 HG12 -0.28 0.07 0.03 -0.04 1.49 1.27 1dp5A1 ILE 73 HG13 -0.63 -0.06 -0.36 -0.04 1.21 0.12 1dp5A1 ILE 73 HG23 -0.52 0.02 -0.13 -0.04 0.93 0.25 1dp5A1 ILE 73 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.88 1dp5A1 GLN 74 H -0.25 0.19 0.10 -0.55 8.47 7.96 1dp5A1 GLN 74 HA -0.11 0.06 0.83 -0.75 4.36 4.38 1dp5A1 GLN 74 HB2 -0.12 -0.00 0.10 -0.04 2.15 2.09 1dp5A1 GLN 74 HB3 -0.07 0.09 -0.05 -0.04 2.02 1.95 1dp5A1 GLN 74 HG2 -0.11 -0.01 -0.04 -0.04 2.40 2.19 1dp5A1 GLN 74 HG3 -0.06 0.04 -0.04 -0.04 2.39 2.28 1dp5A1 GLN 74 HE21 -0.07 0.01 -0.17 -0.04 6.97 6.71 1dp5A1 GLN 74 HE22 -0.10 0.02 -0.21 -0.04 7.69 7.36 1dp5A1 TYR 75 H 0.07 0.49 0.36 -0.55 8.29 8.67 1dp5A1 TYR 75 HA 0.03 0.18 0.84 -0.75 4.56 4.86 1dp5A1 TYR 75 HB2 0.02 0.17 0.17 -0.04 3.06 3.37 1dp5A1 TYR 75 HB3 -0.00 -0.11 0.12 -0.04 2.98 2.95 1dp5A1 TYR 75 HD2 0.09 -0.01 0.01 -0.04 7.15 7.19 1dp5A1 TYR 75 HE2 0.16 0.00 -0.06 -0.04 6.85 6.92 1dp5A1 GLY 76 H 0.15 0.17 0.13 -0.55 8.43 8.34 1dp5A1 GLY 76 HA2 0.05 0.10 0.27 -0.51 4.01 3.93 1dp5A1 GLY 76 HA3 0.07 0.05 0.36 -0.51 4.01 3.97 1dp5A1 THR 77 H 0.09 -0.01 -0.30 -0.55 8.28 7.51 1dp5A1 THR 77 HA 0.04 0.21 0.61 -0.75 4.39 4.50 1dp5A1 THR 77 HB 0.04 -0.04 0.03 -0.04 4.32 4.31 1dp5A1 THR 77 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 1dp5A1 GLY 78 H 0.10 0.42 -0.13 -0.55 8.43 8.27 1dp5A1 GLY 78 HA2 0.05 0.09 0.29 -0.51 4.01 3.93 1dp5A1 GLY 78 HA3 0.06 0.01 0.52 -0.51 4.01 4.09 1dp5A1 SER 79 H 0.05 0.18 0.13 -0.55 8.46 8.27 1dp5A1 SER 79 HA 0.11 0.21 1.43 -0.75 4.49 5.49 1dp5A1 SER 79 HB2 -0.03 0.12 -0.08 -0.04 3.95 3.92 1dp5A1 SER 79 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 1dp5A1 LEU 80 H 0.09 0.63 0.36 -0.55 8.37 8.91 1dp5A1 LEU 80 HA -0.06 0.24 0.76 -0.75 4.35 4.53 1dp5A1 LEU 80 HB2 0.30 -0.00 0.17 -0.04 1.64 2.07 1dp5A1 LEU 80 HB3 -0.09 -0.11 0.15 -0.04 1.64 1.55 1dp5A1 LEU 80 HG -0.58 -0.01 -0.01 -0.04 1.64 0.99 1dp5A1 LEU 80 HD13 -0.96 -0.01 -0.13 -0.04 0.93 -0.21 1dp5A1 LEU 80 HD23 -0.91 0.03 -0.00 -0.04 0.89 -0.03 1dp5A1 GLU 81 H -0.06 0.62 0.39 -0.55 8.60 9.00 1dp5A1 GLU 81 HA 0.00 0.34 1.09 -0.75 4.29 4.97 1dp5A1 GLU 81 HB2 0.01 -0.08 -0.01 -0.04 2.09 1.96 1dp5A1 GLU 81 HB3 0.02 0.06 0.12 -0.04 1.99 2.14 1dp5A1 GLU 81 HG2 -0.03 0.04 -0.28 -0.04 2.34 2.03 1dp5A1 GLU 81 HG3 -0.01 0.04 -0.43 -0.04 2.34 1.90 1dp5A1 GLY 82 H 0.13 0.71 0.44 -0.55 8.43 9.16 1dp5A1 GLY 82 HA2 0.05 -0.07 0.56 -0.51 4.01 4.04 1dp5A1 GLY 82 HA3 -0.04 0.18 0.56 -0.51 4.01 4.19 1dp5A1 TYR 83 H -0.37 0.48 0.35 -0.55 8.29 8.19 1dp5A1 TYR 83 HA 0.06 0.28 0.78 -0.75 4.56 4.93 1dp5A1 TYR 83 HB2 0.01 -0.03 -0.20 -0.04 3.06 2.80 1dp5A1 TYR 83 HB3 0.03 0.04 -0.19 -0.04 2.98 2.82 1dp5A1 TYR 83 HD2 0.02 0.07 -0.20 -0.04 7.15 7.00 1dp5A1 TYR 83 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.85 1dp5A1 ILE 84 H 0.14 0.47 0.12 -0.55 8.25 8.43 1dp5A1 ILE 84 HA -0.20 0.28 0.70 -0.75 4.18 4.21 1dp5A1 ILE 84 HB 0.00 -0.20 0.12 -0.04 1.89 1.77 1dp5A1 ILE 84 HG12 0.07 0.22 -0.05 -0.04 1.49 1.69 1dp5A1 ILE 84 HG13 0.03 0.02 -0.06 -0.04 1.21 1.16 1dp5A1 ILE 84 HG23 -0.10 0.02 -0.06 -0.04 0.93 0.75 1dp5A1 ILE 84 HD13 -0.02 -0.01 -0.27 -0.04 0.88 0.54 1dp5A1 SER 85 H -0.54 0.86 0.52 -0.55 8.46 8.75 1dp5A1 SER 85 HA -0.04 0.05 0.77 -0.75 4.49 4.52 1dp5A1 SER 85 HB2 -0.75 0.01 -0.03 -0.04 3.95 3.13 1dp5A1 SER 85 HB3 0.20 0.03 0.04 -0.04 3.93 4.16 1dp5A1 GLN 86 H -0.09 0.56 0.30 -0.55 8.47 8.69 1dp5A1 GLN 86 HA -0.01 0.44 1.05 -0.75 4.36 5.08 1dp5A1 GLN 86 HB2 -0.07 -0.04 -0.21 -0.04 2.15 1.78 1dp5A1 GLN 86 HB3 -0.09 0.01 0.06 -0.04 2.02 1.96 1dp5A1 GLN 86 HG2 0.04 -0.05 -0.28 -0.04 2.40 2.07 1dp5A1 GLN 86 HG3 0.02 0.05 -0.65 -0.04 2.39 1.77 1dp5A1 GLN 86 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1dp5A1 GLN 86 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.51 1dp5A1 ASP 87 H 0.28 0.71 0.26 -0.55 8.40 9.10 1dp5A1 ASP 87 HA 0.18 0.28 0.44 -0.75 4.63 4.78 1dp5A1 ASP 87 HB2 0.53 0.00 -0.37 -0.04 2.71 2.83 1dp5A1 ASP 87 HB3 0.15 0.04 -0.13 -0.04 2.70 2.72 1dp5A1 THR 88 H 0.10 0.07 0.10 -0.55 8.28 7.99 1dp5A1 THR 88 HA 0.01 0.15 0.73 -0.75 4.39 4.53 1dp5A1 THR 88 HB 0.04 -0.06 0.01 -0.04 4.32 4.27 1dp5A1 THR 88 HG23 0.00 0.02 -0.37 -0.04 1.22 0.83 1dp5A1 LEU 89 H -0.04 0.78 0.27 -0.55 8.37 8.83 1dp5A1 LEU 89 HA -0.11 0.32 1.02 -0.75 4.35 4.83 1dp5A1 LEU 89 HB2 -0.17 -0.02 -0.05 -0.04 1.64 1.36 1dp5A1 LEU 89 HB3 -0.09 0.10 0.15 -0.04 1.64 1.76 1dp5A1 LEU 89 HG -0.13 -0.05 -0.45 -0.04 1.64 0.97 1dp5A1 LEU 89 HD13 -0.17 0.01 -0.02 -0.04 0.93 0.70 1dp5A1 LEU 89 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 1dp5A1 SER 90 H -0.07 0.50 0.31 -0.55 8.46 8.65 1dp5A1 SER 90 HA -0.07 0.29 1.00 -0.75 4.49 4.96 1dp5A1 SER 90 HB2 -0.02 -0.11 0.04 -0.04 3.95 3.82 1dp5A1 SER 90 HB3 -0.03 0.12 -0.06 -0.04 3.93 3.93 1dp5A1 ILE 91 H -0.09 0.49 0.06 -0.55 8.25 8.15 1dp5A1 ILE 91 HA -0.05 0.17 0.79 -0.75 4.18 4.33 1dp5A1 ILE 91 HB -0.15 0.04 -0.09 -0.04 1.89 1.65 1dp5A1 ILE 91 HG12 -0.14 -0.04 -0.21 -0.04 1.49 1.06 1dp5A1 ILE 91 HG13 -0.05 0.07 0.02 -0.04 1.21 1.22 1dp5A1 ILE 91 HG23 -0.30 -0.02 -0.10 -0.04 0.93 0.46 1dp5A1 ILE 91 HD13 -0.17 -0.02 -0.10 -0.04 0.88 0.55 1dp5A1 GLY 92 H -0.00 0.20 0.16 -0.55 8.43 8.24 1dp5A1 GLY 92 HA2 0.03 0.05 0.42 -0.51 4.01 4.00 1dp5A1 GLY 92 HA3 0.05 0.10 0.51 -0.51 4.01 4.16 1dp5A1 ASP 93 H 0.09 0.14 0.19 -0.55 8.40 8.27 1dp5A1 ASP 93 HA 0.03 0.21 0.79 -0.75 4.63 4.91 1dp5A1 ASP 93 HB2 0.07 0.01 0.16 -0.04 2.71 2.91 1dp5A1 ASP 93 HB3 0.07 -0.03 0.05 -0.04 2.70 2.75 1dp5A1 LEU 94 H -0.03 0.46 -0.17 -0.55 8.37 8.07 1dp5A1 LEU 94 HA -0.14 0.17 0.76 -0.75 4.35 4.39 1dp5A1 LEU 94 HB2 -0.17 0.13 0.13 -0.04 1.64 1.69 1dp5A1 LEU 94 HB3 -0.18 -0.00 -0.14 -0.04 1.64 1.28 1dp5A1 LEU 94 HG -0.26 -0.05 -0.05 -0.04 1.64 1.24 1dp5A1 LEU 94 HD13 -0.78 0.02 -0.00 -0.04 0.93 0.13 1dp5A1 LEU 94 HD23 -0.11 -0.03 0.03 -0.04 0.89 0.74 1dp5A1 THR 95 H -0.08 0.30 0.12 -0.55 8.28 8.07 1dp5A1 THR 95 HA -0.05 0.21 0.89 -0.75 4.39 4.69 1dp5A1 THR 95 HB -0.02 -0.00 0.10 -0.04 4.32 4.35 1dp5A1 THR 95 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.95 1dp5A1 ILE 96 H -0.06 0.98 0.23 -0.55 8.25 8.84 1dp5A1 ILE 96 HA -0.05 0.24 0.92 -0.75 4.18 4.54 1dp5A1 ILE 96 HB -0.07 -0.09 0.15 -0.04 1.89 1.84 1dp5A1 ILE 96 HG12 -0.10 0.06 -0.16 -0.04 1.49 1.25 1dp5A1 ILE 96 HG13 -0.12 -0.08 -0.33 -0.04 1.21 0.65 1dp5A1 ILE 96 HG23 -0.04 0.04 -0.17 -0.04 0.93 0.72 1dp5A1 ILE 96 HD13 -0.14 0.00 -0.13 -0.04 0.88 0.57 1dp5A1 PRO 97 HA 0.00 -0.09 0.43 -0.51 4.44 4.28 1dp5A1 PRO 97 HB2 -0.00 0.07 -0.07 -0.04 2.28 2.24 1dp5A1 PRO 97 HB3 0.00 -0.02 0.04 -0.04 2.02 2.01 1dp5A1 PRO 97 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 1dp5A1 PRO 97 HG3 -0.01 0.00 -0.07 -0.04 2.03 1.91 1dp5A1 PRO 97 HD2 -0.02 0.14 0.16 -0.04 3.68 3.91 1dp5A1 PRO 97 HD3 -0.03 0.46 0.14 -0.04 3.65 4.18 1dp5A1 LYS 98 H 0.02 0.04 -0.03 -0.55 8.42 7.89 1dp5A1 LYS 98 HA 0.03 -0.02 0.20 -0.75 4.32 3.78 1dp5A1 LYS 98 HB2 0.00 0.14 -0.08 -0.04 1.87 1.90 1dp5A1 LYS 98 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.82 1dp5A1 LYS 98 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 1dp5A1 LYS 98 HG3 0.00 -0.06 -0.21 -0.04 1.46 1.15 1dp5A1 LYS 98 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.61 1dp5A1 LYS 98 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 1dp5A1 LYS 98 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 1dp5A1 LYS 98 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1dp5A1 GLN 99 H 0.05 0.53 0.01 -0.55 8.47 8.52 1dp5A1 GLN 99 HA 0.03 0.12 0.73 -0.75 4.36 4.49 1dp5A1 GLN 99 HB2 -0.00 0.06 -0.00 -0.04 2.15 2.16 1dp5A1 GLN 99 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 1dp5A1 GLN 99 HG2 -0.04 -0.12 -0.08 -0.04 2.40 2.12 1dp5A1 GLN 99 HG3 0.09 0.13 -0.36 -0.04 2.39 2.21 1dp5A1 GLN 99 HE21 0.03 0.15 -0.08 -0.04 6.97 7.04 1dp5A1 GLN 99 HE22 0.05 0.46 0.11 -0.04 7.69 8.27 1dp5A1 ASP 100 H 0.04 0.18 0.18 -0.55 8.40 8.25 1dp5A1 ASP 100 HA -0.04 0.18 0.75 -0.75 4.63 4.77 1dp5A1 ASP 100 HB2 0.00 -0.00 0.14 -0.04 2.71 2.81 1dp5A1 ASP 100 HB3 -0.04 -0.03 -0.00 -0.04 2.70 2.58 1dp5A1 PHE 101 H -0.37 0.65 0.44 -0.55 8.34 8.50 1dp5A1 PHE 101 HA -0.12 0.09 0.54 -0.75 4.62 4.37 1dp5A1 PHE 101 HB2 -0.19 -0.02 -0.10 -0.04 3.15 2.81 1dp5A1 PHE 101 HB3 -0.14 0.10 -0.31 -0.04 3.06 2.67 1dp5A1 PHE 101 HD2 -0.20 0.19 -0.41 -0.04 7.28 6.82 1dp5A1 PHE 101 HE2 -0.40 -0.07 -0.33 -0.04 7.38 6.55 1dp5A1 PHE 101 HZ -1.00 -0.06 -0.28 -0.04 7.32 5.94 1dp5A1 ALA 102 H -0.09 0.59 0.28 -0.55 8.40 8.64 1dp5A1 ALA 102 HA -0.37 0.27 0.94 -0.75 4.34 4.44 1dp5A1 ALA 102 HB3 -1.00 -0.01 -0.11 -0.04 1.41 0.25 1dp5A1 GLU 103 H -0.38 0.63 0.30 -0.55 8.60 8.61 1dp5A1 GLU 103 HA 0.00 0.30 0.89 -0.75 4.29 4.73 1dp5A1 GLU 103 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.02 1dp5A1 GLU 103 HB3 0.13 0.02 -0.06 -0.04 1.99 2.03 1dp5A1 GLU 103 HG2 -0.54 0.13 0.06 -0.04 2.34 1.94 1dp5A1 GLU 103 HG3 -0.84 -0.09 0.07 -0.04 2.34 1.45 1dp5A1 ALA 104 H -0.01 0.69 0.24 -0.55 8.40 8.78 1dp5A1 ALA 104 HA -0.12 0.13 0.79 -0.75 4.34 4.39 1dp5A1 ALA 104 HB3 -0.22 0.01 -0.02 -0.04 1.41 1.13 1dp5A1 THR 105 H -0.04 0.40 0.51 -0.55 8.28 8.60 1dp5A1 THR 105 HA -0.02 0.09 0.68 -0.75 4.39 4.38 1dp5A1 THR 105 HB 0.05 0.05 0.09 -0.04 4.32 4.47 1dp5A1 THR 105 HG23 0.09 0.00 -0.10 -0.04 1.22 1.18 1dp5A1 SER 106 H -0.06 0.37 0.03 -0.55 8.46 8.26 1dp5A1 SER 106 HA -0.01 -0.01 0.69 -0.75 4.49 4.41 1dp5A1 SER 106 HB2 0.01 0.08 -0.31 -0.04 3.95 3.69 1dp5A1 SER 106 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.91 1dp5A1 GLU 107 H 0.00 0.14 0.12 -0.55 8.60 8.32 1dp5A1 GLU 107 HA -0.03 0.23 0.89 -0.75 4.29 4.63 1dp5A1 GLU 107 HB2 0.02 -0.14 -0.07 -0.04 2.09 1.86 1dp5A1 GLU 107 HB3 0.08 0.10 -0.17 -0.04 1.99 1.96 1dp5A1 GLU 107 HG2 -0.51 0.05 -0.12 -0.04 2.34 1.72 1dp5A1 GLU 107 HG3 -0.15 -0.12 -0.44 -0.04 2.34 1.59 1dp5A1 PRO 108 HA 0.06 0.05 0.38 -0.51 4.44 4.42 1dp5A1 PRO 108 HB2 -0.04 -0.09 -0.08 -0.04 2.28 2.03 1dp5A1 PRO 108 HB3 0.06 0.05 -0.21 -0.04 2.02 1.88 1dp5A1 PRO 108 HG2 0.29 0.10 -0.25 -0.04 2.03 2.14 1dp5A1 PRO 108 HG3 0.15 0.00 -0.74 -0.04 2.03 1.40 1dp5A1 PRO 108 HD2 0.56 0.12 0.02 -0.04 3.68 4.34 1dp5A1 PRO 108 HD3 0.14 0.26 -0.12 -0.04 3.65 3.89 1dp5A1 GLY 109 H 0.03 0.21 0.20 -0.55 8.43 8.32 1dp5A1 GLY 109 HA2 -0.05 0.05 0.42 -0.51 4.01 3.92 1dp5A1 GLY 109 HA3 -0.02 0.12 0.37 -0.51 4.01 3.97 1dp5A1 LEU 110 H 0.00 0.13 -0.02 -0.55 8.37 7.94 1dp5A1 LEU 110 HA 0.11 0.14 0.38 -0.75 4.35 4.23 1dp5A1 LEU 110 HB2 0.01 -0.08 0.03 -0.04 1.64 1.56 1dp5A1 LEU 110 HB3 0.04 0.08 -0.02 -0.04 1.64 1.70 1dp5A1 LEU 110 HG 0.06 -0.05 0.05 -0.04 1.64 1.66 1dp5A1 LEU 110 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1dp5A1 LEU 110 HD23 0.15 0.02 -0.01 -0.04 0.89 1.00 1dp5A1 THR 111 H -0.15 -0.07 -0.50 -0.55 8.28 7.01 1dp5A1 THR 111 HA -0.30 0.13 0.39 -0.75 4.39 3.86 1dp5A1 THR 111 HB -1.08 0.10 -0.05 -0.04 4.32 3.24 1dp5A1 THR 111 HG23 -1.03 0.01 -0.04 -0.04 1.22 0.12 1dp5A1 PHE 112 H -0.14 0.33 -0.09 -0.55 8.34 7.88 1dp5A1 PHE 112 HA -0.05 0.22 0.95 -0.75 4.62 4.98 1dp5A1 PHE 112 HB2 -0.03 -0.01 -0.14 -0.04 3.15 2.93 1dp5A1 PHE 112 HB3 -0.06 0.11 -0.09 -0.04 3.06 2.98 1dp5A1 PHE 112 HD2 0.22 0.03 -0.12 -0.04 7.28 7.38 1dp5A1 PHE 112 HE2 0.10 -0.03 -0.11 -0.04 7.38 7.30 1dp5A1 PHE 112 HZ -0.21 -0.03 -0.11 -0.04 7.32 6.94 1dp5A1 ALA 113 H -0.13 0.30 0.12 -0.55 8.40 8.15 1dp5A1 ALA 113 HA -0.05 0.04 0.31 -0.75 4.34 3.89 1dp5A1 ALA 113 HB3 -0.65 -0.03 0.08 -0.04 1.41 0.77 1dp5A1 PHE 114 H -0.26 0.08 -0.24 -0.55 8.34 7.37 1dp5A1 PHE 114 HA 0.03 0.29 0.79 -0.75 4.62 4.97 1dp5A1 PHE 114 HB2 0.04 -0.00 -0.02 -0.04 3.15 3.12 1dp5A1 PHE 114 HB3 0.03 -0.01 0.09 -0.04 3.06 3.14 1dp5A1 PHE 114 HD2 0.02 0.08 -0.06 -0.04 7.28 7.28 1dp5A1 PHE 114 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.27 1dp5A1 PHE 114 HZ 0.03 -0.04 -0.06 -0.04 7.32 7.20 1dp5A1 GLY 115 H -0.05 0.29 -0.36 -0.55 8.43 7.75 1dp5A1 GLY 115 HA2 0.07 -0.01 0.49 -0.51 4.01 4.06 1dp5A1 GLY 115 HA3 -0.36 0.00 0.28 -0.51 4.01 3.43 1dp5A1 LYS 116 H 0.02 0.02 0.13 -0.55 8.42 8.04 1dp5A1 LYS 116 HA -0.10 0.23 0.59 -0.75 4.32 4.28 1dp5A1 LYS 116 HB2 -0.16 -0.08 0.05 -0.04 1.87 1.64 1dp5A1 LYS 116 HB3 -0.38 -0.03 0.00 -0.04 1.79 1.33 1dp5A1 LYS 116 HG2 -0.18 0.07 0.00 -0.04 1.46 1.31 1dp5A1 LYS 116 HG3 -0.17 0.03 -0.02 -0.04 1.46 1.26 1dp5A1 LYS 116 HD2 -0.81 -0.05 -0.03 -0.04 1.69 0.76 1dp5A1 LYS 116 HD3 -0.32 -0.02 -0.03 -0.04 1.68 1.28 1dp5A1 LYS 116 HE2 -0.61 0.02 -0.02 -0.04 2.99 2.34 1dp5A1 LYS 116 HE3 -1.16 -0.05 -0.02 -0.04 2.99 1.72 1dp5A1 PHE 117 H -0.16 -0.05 -0.16 -0.55 8.34 7.42 1dp5A1 PHE 117 HA -0.28 0.05 0.52 -0.75 4.62 4.16 1dp5A1 PHE 117 HB2 -0.17 0.07 0.03 -0.04 3.15 3.04 1dp5A1 PHE 117 HB3 -0.13 -0.06 -0.08 -0.04 3.06 2.75 1dp5A1 PHE 117 HD2 -0.14 -0.03 -0.19 -0.04 7.28 6.88 1dp5A1 PHE 117 HE2 0.17 -0.02 -0.09 -0.04 7.38 7.39 1dp5A1 PHE 117 HZ 0.36 0.07 -0.02 -0.04 7.32 7.69 1dp5A1 ASP 118 H -0.01 0.56 0.39 -0.55 8.40 8.79 1dp5A1 ASP 118 HA -0.27 0.21 0.74 -0.75 4.63 4.56 1dp5A1 ASP 118 HB2 0.10 -0.03 0.20 -0.04 2.71 2.94 1dp5A1 ASP 118 HB3 0.16 0.13 0.14 -0.04 2.70 3.09 1dp5A1 GLY 119 H -0.12 0.30 0.30 -0.55 8.43 8.37 1dp5A1 GLY 119 HA2 -1.56 0.09 0.49 -0.51 4.01 2.52 1dp5A1 GLY 119 HA3 -0.79 0.18 0.48 -0.51 4.01 3.37 1dp5A1 ILE 120 H -1.66 0.41 0.29 -0.55 8.25 6.73 1dp5A1 ILE 120 HA -0.41 0.09 1.17 -0.75 4.18 4.27 1dp5A1 ILE 120 HB -0.49 -0.01 0.03 -0.04 1.89 1.38 1dp5A1 ILE 120 HG12 -0.83 -0.06 -0.30 -0.04 1.49 0.26 1dp5A1 ILE 120 HG13 0.20 -0.01 -0.11 -0.04 1.21 1.24 1dp5A1 ILE 120 HG23 -0.09 -0.00 -0.11 -0.04 0.93 0.68 1dp5A1 ILE 120 HD13 -0.47 0.03 -0.11 -0.04 0.88 0.29 1dp5A1 LEU 121 H -0.17 0.64 0.20 -0.55 8.37 8.49 1dp5A1 LEU 121 HA -0.13 0.11 0.86 -0.75 4.35 4.44 1dp5A1 LEU 121 HB2 -0.16 0.02 -0.14 -0.04 1.64 1.32 1dp5A1 LEU 121 HB3 -0.10 0.01 0.01 -0.04 1.64 1.52 1dp5A1 LEU 121 HG -0.09 -0.05 -0.12 -0.04 1.64 1.34 1dp5A1 LEU 121 HD13 -0.07 -0.02 -0.31 -0.04 0.93 0.49 1dp5A1 LEU 121 HD23 -0.15 0.01 -0.13 -0.04 0.89 0.58 1dp5A1 GLY 122 H -0.01 0.48 -0.19 -0.55 8.43 8.17 1dp5A1 GLY 122 HA2 0.03 0.09 0.59 -0.51 4.01 4.20 1dp5A1 GLY 122 HA3 0.07 -0.17 -0.03 -0.51 4.01 3.37 1dp5A1 LEU 123 H 0.07 0.60 0.28 -0.55 8.37 8.77 1dp5A1 LEU 123 HA 0.10 0.14 0.83 -0.75 4.35 4.67 1dp5A1 LEU 123 HB2 -0.10 -0.10 -0.18 -0.04 1.64 1.22 1dp5A1 LEU 123 HB3 -0.42 -0.02 0.09 -0.04 1.64 1.26 1dp5A1 LEU 123 HG -0.08 0.06 -0.50 -0.04 1.64 1.08 1dp5A1 LEU 123 HD13 -0.17 -0.02 -0.18 -0.04 0.93 0.52 1dp5A1 LEU 123 HD23 -0.29 0.01 -0.08 -0.04 0.89 0.49 1dp5A1 GLY 124 H 0.20 0.43 -0.01 -0.55 8.43 8.50 1dp5A1 GLY 124 HA2 0.44 0.07 0.48 -0.51 4.01 4.49 1dp5A1 GLY 124 HA3 0.19 0.05 0.15 -0.51 4.01 3.89 1dp5A1 TYR 125 H 0.08 0.42 0.10 -0.55 8.29 8.33 1dp5A1 TYR 125 HA 0.18 0.08 0.39 -0.75 4.56 4.45 1dp5A1 TYR 125 HB2 -0.20 0.08 -0.03 -0.04 3.06 2.88 1dp5A1 TYR 125 HB3 -0.09 -0.12 -0.11 -0.04 2.98 2.62 1dp5A1 TYR 125 HD2 -0.43 0.02 -0.08 -0.04 7.15 6.62 1dp5A1 TYR 125 HE2 -0.81 0.03 -0.02 -0.04 6.85 6.02 1dp5A1 ASP 126 H -0.06 0.16 0.13 -0.55 8.40 8.08 1dp5A1 ASP 126 HA -0.16 0.16 0.37 -0.75 4.63 4.24 1dp5A1 ASP 126 HB2 -0.36 0.09 0.08 -0.04 2.71 2.49 1dp5A1 ASP 126 HB3 -1.21 0.00 0.13 -0.04 2.70 1.58 1dp5A1 THR 127 H 0.03 0.01 -0.50 -0.55 8.28 7.27 1dp5A1 THR 127 HA -0.05 0.09 0.36 -0.75 4.39 4.04 1dp5A1 THR 127 HB -0.06 0.01 0.03 -0.04 4.32 4.25 1dp5A1 THR 127 HG23 -0.04 -0.00 0.03 -0.04 1.22 1.17 1dp5A1 ILE 128 H -0.04 0.34 -0.37 -0.55 8.25 7.64 1dp5A1 ILE 128 HA -0.07 0.26 0.88 -0.75 4.18 4.49 1dp5A1 ILE 128 HB -0.12 -0.05 0.10 -0.04 1.89 1.77 1dp5A1 ILE 128 HG12 -0.06 0.05 -0.05 -0.04 1.49 1.39 1dp5A1 ILE 128 HG13 -0.04 -0.00 -0.27 -0.04 1.21 0.86 1dp5A1 ILE 128 HG23 -0.16 -0.01 -0.14 -0.04 0.93 0.58 1dp5A1 ILE 128 HD13 -0.23 -0.04 -0.27 -0.04 0.88 0.30 1dp5A1 SER 129 H -0.04 0.42 -0.45 -0.55 8.46 7.84 1dp5A1 SER 129 HA 0.04 -0.08 0.44 -0.75 4.49 4.14 1dp5A1 SER 129 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 1dp5A1 SER 129 HB3 -0.04 0.06 0.07 -0.04 3.93 3.98 1dp5A1 VAL 130 H 0.09 0.07 0.09 -0.55 8.24 7.94 1dp5A1 VAL 130 HA -0.02 0.06 0.41 -0.75 4.13 3.82 1dp5A1 VAL 130 HB 0.19 -0.04 0.06 -0.04 2.12 2.29 1dp5A1 VAL 130 HG13 -0.26 0.02 -0.01 -0.04 0.97 0.68 1dp5A1 VAL 130 HG23 -0.10 0.01 0.05 -0.04 0.95 0.87 1dp5A1 ASP 131 H -0.01 0.15 0.17 -0.55 8.40 8.17 1dp5A1 ASP 131 HA 0.01 0.03 0.30 -0.75 4.63 4.22 1dp5A1 ASP 131 HB2 0.12 0.16 -0.14 -0.04 2.71 2.82 1dp5A1 ASP 131 HB3 0.05 -0.01 0.11 -0.04 2.70 2.81 1dp5A1 LYS 132 H 0.01 0.40 -0.58 -0.55 8.42 7.68 1dp5A1 LYS 132 HA -0.02 0.15 0.19 -0.75 4.32 3.89 1dp5A1 LYS 132 HB2 -0.02 0.06 -0.21 -0.04 1.87 1.66 1dp5A1 LYS 132 HB3 -0.03 -0.04 0.15 -0.04 1.79 1.83 1dp5A1 LYS 132 HG2 -0.04 0.08 0.02 -0.04 1.46 1.48 1dp5A1 LYS 132 HG3 -0.02 -0.07 -0.07 -0.04 1.46 1.26 1dp5A1 LYS 132 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 1dp5A1 LYS 132 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1dp5A1 LYS 132 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1dp5A1 LYS 132 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.96 1dp5A1 VAL 133 H 0.03 0.27 -0.50 -0.55 8.24 7.49 1dp5A1 VAL 133 HA 0.00 0.03 0.40 -0.75 4.13 3.81 1dp5A1 VAL 133 HB 0.05 -0.07 -0.04 -0.04 2.12 2.02 1dp5A1 VAL 133 HG13 0.01 0.03 -0.26 -0.04 0.97 0.71 1dp5A1 VAL 133 HG23 0.05 0.04 -0.11 -0.04 0.95 0.89 1dp5A1 VAL 134 H -0.01 0.09 0.16 -0.55 8.24 7.92 1dp5A1 VAL 134 HA -0.09 0.05 0.38 -0.75 4.13 3.71 1dp5A1 VAL 134 HB 0.00 -0.04 0.16 -0.04 2.12 2.21 1dp5A1 VAL 134 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 1dp5A1 VAL 134 HG23 -0.02 0.01 0.08 -0.04 0.95 0.98 1dp5A1 PRO 135 HA 0.06 0.18 0.49 -0.51 4.44 4.66 1dp5A1 PRO 135 HB2 0.34 -0.25 0.02 -0.04 2.28 2.35 1dp5A1 PRO 135 HB3 0.14 0.16 0.08 -0.04 2.02 2.36 1dp5A1 PRO 135 HG2 -0.07 -0.04 -0.02 -0.04 2.03 1.86 1dp5A1 PRO 135 HG3 -0.01 0.27 0.11 -0.04 2.03 2.36 1dp5A1 PRO 135 HD2 -0.39 -0.08 0.20 -0.04 3.68 3.37 1dp5A1 PRO 135 HD3 -0.21 0.24 0.27 -0.04 3.65 3.91 1dp5A1 PRO 136 HA 0.01 0.12 0.37 -0.51 4.44 4.43 1dp5A1 PRO 136 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.21 1dp5A1 PRO 136 HB3 -0.08 0.05 -0.00 -0.04 2.02 1.94 1dp5A1 PRO 136 HG2 -0.05 0.00 0.01 -0.04 2.03 1.95 1dp5A1 PRO 136 HG3 -0.03 0.11 0.05 -0.04 2.03 2.12 1dp5A1 PRO 136 HD2 0.06 0.23 0.14 -0.04 3.68 4.06 1dp5A1 PRO 136 HD3 0.04 0.20 0.19 -0.04 3.65 4.04 1dp5A1 PHE 137 H 0.23 0.21 -0.16 -0.55 8.34 8.07 1dp5A1 PHE 137 HA -0.02 0.07 0.35 -0.75 4.62 4.26 1dp5A1 PHE 137 HB2 -0.00 0.03 0.04 -0.04 3.15 3.18 1dp5A1 PHE 137 HB3 0.13 0.04 0.00 -0.04 3.06 3.19 1dp5A1 PHE 137 HD2 0.12 0.03 -0.08 -0.04 7.28 7.31 1dp5A1 PHE 137 HE2 0.23 -0.02 -0.07 -0.04 7.38 7.47 1dp5A1 PHE 137 HZ 0.19 -0.12 -0.22 -0.04 7.32 7.13 1dp5A1 TYR 138 H 0.42 0.15 -0.30 -0.55 8.29 8.00 1dp5A1 TYR 138 HA -0.13 0.01 0.38 -0.75 4.56 4.07 1dp5A1 TYR 138 HB2 0.03 0.17 0.08 -0.04 3.06 3.30 1dp5A1 TYR 138 HB3 -0.00 0.01 -0.03 -0.04 2.98 2.92 1dp5A1 TYR 138 HD2 0.09 0.01 0.00 -0.04 7.15 7.21 1dp5A1 TYR 138 HE2 0.06 0.14 -0.01 -0.04 6.85 7.00 1dp5A1 ASN 139 H 0.10 0.61 -0.24 -0.55 8.53 8.45 1dp5A1 ASN 139 HA 0.02 0.02 0.36 -0.75 4.76 4.41 1dp5A1 ASN 139 HB2 0.03 0.08 -0.06 -0.04 2.88 2.89 1dp5A1 ASN 139 HB3 0.00 0.07 0.05 -0.04 2.79 2.86 1dp5A1 ASN 139 HD21 -0.00 0.30 -0.27 -0.04 7.03 7.02 1dp5A1 ASN 139 HD22 -0.00 -0.11 -0.13 -0.04 7.74 7.46 1dp5A1 ALA 140 H -0.06 0.50 -0.21 -0.55 8.40 8.08 1dp5A1 ALA 140 HA -0.07 0.08 0.35 -0.75 4.34 3.94 1dp5A1 ALA 140 HB3 -0.11 0.02 0.03 -0.04 1.41 1.31 1dp5A1 ILE 141 H -0.24 0.45 -0.18 -0.55 8.25 7.73 1dp5A1 ILE 141 HA -0.13 -0.03 0.43 -0.75 4.18 3.70 1dp5A1 ILE 141 HB -0.24 0.14 0.17 -0.04 1.89 1.93 1dp5A1 ILE 141 HG12 -0.34 -0.03 -0.01 -0.04 1.49 1.07 1dp5A1 ILE 141 HG13 -0.76 0.17 0.08 -0.04 1.21 0.67 1dp5A1 ILE 141 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.65 1dp5A1 ILE 141 HD13 -0.67 -0.04 -0.04 -0.04 0.88 0.08 1dp5A1 GLN 142 H -0.05 0.60 -0.09 -0.55 8.47 8.39 1dp5A1 GLN 142 HA -0.02 -0.01 0.39 -0.75 4.36 3.96 1dp5A1 GLN 142 HB2 0.02 -0.03 0.12 -0.04 2.15 2.21 1dp5A1 GLN 142 HB3 -0.00 0.13 0.13 -0.04 2.02 2.24 1dp5A1 GLN 142 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1dp5A1 GLN 142 HG3 -0.00 0.03 -0.13 -0.04 2.39 2.25 1dp5A1 GLN 142 HE21 0.01 -0.04 0.04 -0.04 6.97 6.93 1dp5A1 GLN 142 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1dp5A1 GLN 143 H -0.04 0.30 -0.56 -0.55 8.47 7.63 1dp5A1 GLN 143 HA -0.01 0.13 0.78 -0.75 4.36 4.50 1dp5A1 GLN 143 HB2 -0.03 0.04 0.11 -0.04 2.15 2.23 1dp5A1 GLN 143 HB3 -0.02 -0.05 0.17 -0.04 2.02 2.07 1dp5A1 GLN 143 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.26 1dp5A1 GLN 143 HG3 -0.02 0.09 -0.05 -0.04 2.39 2.37 1dp5A1 GLN 143 HE21 -0.01 0.41 -0.07 -0.04 6.97 7.25 1dp5A1 GLN 143 HE22 -0.01 -0.04 -0.08 -0.04 7.69 7.52 1dp5A1 ASP 144 H -0.03 0.52 -0.40 -0.55 8.40 7.95 1dp5A1 ASP 144 HA -0.02 0.03 0.37 -0.75 4.63 4.26 1dp5A1 ASP 144 HB2 -0.00 0.14 -0.06 -0.04 2.71 2.75 1dp5A1 ASP 144 HB3 0.00 -0.06 0.20 -0.04 2.70 2.80 1dp5A1 LEU 145 H -0.04 0.52 -0.07 -0.55 8.37 8.24 1dp5A1 LEU 145 HA -0.00 0.18 0.71 -0.75 4.35 4.48 1dp5A1 LEU 145 HB2 -0.07 -0.08 0.01 -0.04 1.64 1.46 1dp5A1 LEU 145 HB3 -0.08 -0.08 0.12 -0.04 1.64 1.55 1dp5A1 LEU 145 HG -0.04 0.05 -0.12 -0.04 1.64 1.49 1dp5A1 LEU 145 HD13 -0.06 -0.03 0.06 -0.04 0.93 0.85 1dp5A1 LEU 145 HD23 -0.02 0.00 0.02 -0.04 0.89 0.84 1dp5A1 LEU 146 H -0.01 0.12 -0.15 -0.55 8.37 7.78 1dp5A1 LEU 146 HA 0.14 0.22 1.03 -0.75 4.35 4.99 1dp5A1 LEU 146 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.54 1dp5A1 LEU 146 HB3 0.14 -0.04 0.11 -0.04 1.64 1.81 1dp5A1 LEU 146 HG -0.03 -0.04 -0.33 -0.04 1.64 1.19 1dp5A1 LEU 146 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1dp5A1 LEU 146 HD23 0.09 0.07 -0.23 -0.04 0.89 0.78 1dp5A1 ASP 147 H 0.14 0.19 0.24 -0.55 8.40 8.42 1dp5A1 ASP 147 HA 0.05 0.10 0.45 -0.75 4.63 4.48 1dp5A1 ASP 147 HB2 0.08 0.17 0.21 -0.04 2.71 3.12 1dp5A1 ASP 147 HB3 0.05 -0.05 0.03 -0.04 2.70 2.70 1dp5A1 GLU 148 H 0.11 0.16 0.06 -0.55 8.60 8.38 1dp5A1 GLU 148 HA 0.05 0.22 0.70 -0.75 4.29 4.52 1dp5A1 GLU 148 HB2 0.10 -0.10 -0.25 -0.04 2.09 1.79 1dp5A1 GLU 148 HB3 0.06 0.05 0.00 -0.04 1.99 2.06 1dp5A1 GLU 148 HG2 0.07 0.01 -0.39 -0.04 2.34 1.99 1dp5A1 GLU 148 HG3 0.11 0.17 -0.43 -0.04 2.34 2.15 1dp5A1 LYS 149 H 0.06 0.19 0.04 -0.55 8.42 8.16 1dp5A1 LYS 149 HA 0.10 0.20 0.66 -0.75 4.32 4.52 1dp5A1 LYS 149 HB2 0.05 -0.04 0.25 -0.04 1.87 2.09 1dp5A1 LYS 149 HB3 0.06 -0.07 0.22 -0.04 1.79 1.95 1dp5A1 LYS 149 HG2 -0.08 0.06 -0.03 -0.04 1.46 1.37 1dp5A1 LYS 149 HG3 -0.00 0.04 -0.04 -0.04 1.46 1.42 1dp5A1 LYS 149 HD2 -0.02 0.09 -0.00 -0.04 1.69 1.72 1dp5A1 LYS 149 HD3 0.00 -0.00 0.05 -0.04 1.68 1.69 1dp5A1 LYS 149 HE2 -0.00 -0.13 -0.00 -0.04 2.99 2.81 1dp5A1 LYS 149 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.87 1dp5A1 ARG 150 H 0.39 0.54 0.01 -0.55 8.46 8.85 1dp5A1 ARG 150 HA 0.11 0.17 0.72 -0.75 4.34 4.59 1dp5A1 ARG 150 HB2 -0.05 0.10 -0.08 -0.04 1.90 1.84 1dp5A1 ARG 150 HB3 0.07 -0.04 -0.17 -0.04 1.80 1.62 1dp5A1 ARG 150 HG2 0.12 -0.10 -0.38 -0.04 1.67 1.28 1dp5A1 ARG 150 HG3 0.08 0.09 -0.44 -0.04 1.67 1.35 1dp5A1 ARG 150 HD2 0.15 0.02 -0.26 -0.04 3.22 3.09 1dp5A1 ARG 150 HD3 0.07 -0.03 -0.24 -0.04 3.22 2.98 1dp5A1 PHE 151 H -0.60 0.52 0.44 -0.55 8.34 8.14 1dp5A1 PHE 151 HA -0.18 0.29 1.01 -0.75 4.62 4.98 1dp5A1 PHE 151 HB2 -0.92 0.07 0.17 -0.04 3.15 2.43 1dp5A1 PHE 151 HB3 -0.40 -0.08 0.10 -0.04 3.06 2.65 1dp5A1 PHE 151 HD2 -1.21 -0.01 -0.15 -0.04 7.28 5.87 1dp5A1 PHE 151 HE2 -0.74 -0.00 -0.04 -0.04 7.38 6.56 1dp5A1 PHE 151 HZ -0.55 0.15 0.04 -0.04 7.32 6.91 1dp5A1 ALA 152 H -0.19 0.47 0.47 -0.55 8.40 8.61 1dp5A1 ALA 152 HA -0.05 0.19 1.03 -0.75 4.34 4.75 1dp5A1 ALA 152 HB3 -0.25 -0.01 0.03 -0.04 1.41 1.14 1dp5A1 PHE 153 H -0.14 0.69 0.44 -0.55 8.34 8.77 1dp5A1 PHE 153 HA -0.11 0.29 1.31 -0.75 4.62 5.36 1dp5A1 PHE 153 HB2 -0.09 -0.02 0.15 -0.04 3.15 3.15 1dp5A1 PHE 153 HB3 -0.15 0.04 -0.10 -0.04 3.06 2.81 1dp5A1 PHE 153 HD2 -0.14 -0.01 -0.20 -0.04 7.28 6.89 1dp5A1 PHE 153 HE2 -0.19 0.00 -0.09 -0.04 7.38 7.05 1dp5A1 PHE 153 HZ -0.18 -0.05 -0.13 -0.04 7.32 6.91 1dp5A1 TYR 154 H 0.14 0.78 0.41 -0.55 8.29 9.08 1dp5A1 TYR 154 HA 0.28 0.19 0.88 -0.75 4.56 5.16 1dp5A1 TYR 154 HB2 0.41 0.01 0.06 -0.04 3.06 3.50 1dp5A1 TYR 154 HB3 0.16 -0.04 0.19 -0.04 2.98 3.24 1dp5A1 TYR 154 HD2 0.11 -0.03 -0.01 -0.04 7.15 7.18 1dp5A1 TYR 154 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.72 1dp5A1 LEU 155 H -0.38 0.33 0.09 -0.55 8.37 7.87 1dp5A1 LEU 155 HA -0.37 0.10 1.06 -0.75 4.35 4.38 1dp5A1 LEU 155 HB2 -0.25 0.08 0.00 -0.04 1.64 1.43 1dp5A1 LEU 155 HB3 -0.48 0.09 -0.02 -0.04 1.64 1.19 1dp5A1 LEU 155 HG -0.19 0.02 -0.25 -0.04 1.64 1.18 1dp5A1 LEU 155 HD13 -0.41 -0.01 -0.11 -0.04 0.93 0.35 1dp5A1 LEU 155 HD23 -0.47 0.00 -0.16 -0.04 0.89 0.23 1dp5A1 GLY 156 H -0.04 0.57 0.09 -0.55 8.43 8.51 1dp5A1 GLY 156 HA2 -0.12 0.04 0.34 -0.51 4.01 3.76 1dp5A1 GLY 156 HA3 0.04 0.03 0.17 -0.51 4.01 3.73 1dp5A1 ASP 157 H 0.04 0.18 0.08 -0.55 8.40 8.16 1dp5A1 ASP 157 HA 0.05 0.12 0.78 -0.75 4.63 4.83 1dp5A1 ASP 157 HB2 0.02 0.26 -0.19 -0.04 2.71 2.75 1dp5A1 ASP 157 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 1dp5A1 THR 158 H 0.01 0.21 0.09 -0.55 8.28 8.03 1dp5A1 THR 158 HA 0.00 0.12 0.49 -0.75 4.39 4.25 1dp5A1 THR 158 HB -0.01 0.08 0.07 -0.04 4.32 4.41 1dp5A1 THR 158 HG23 -0.04 -0.01 0.00 -0.04 1.22 1.14 1dp5A1 SER 159 H 0.01 0.09 -0.13 -0.55 8.46 7.89 1dp5A1 SER 159 HA 0.01 0.10 0.42 -0.75 4.49 4.26 1dp5A1 SER 159 HB2 0.03 0.03 0.11 -0.04 3.95 4.08 1dp5A1 SER 159 HB3 0.03 -0.00 0.14 -0.04 3.93 4.06 1dp5A1 LYS 159 H 0.01 0.08 -0.41 -0.55 8.42 7.54 1dp5A1 LYS 159 HA -0.01 0.17 0.67 -0.75 4.32 4.39 1dp5A1 LYS 159 HB2 0.02 0.00 0.01 -0.04 1.87 1.87 1dp5A1 LYS 159 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 1dp5A1 LYS 159 HG2 -0.03 0.03 -0.06 -0.04 1.46 1.36 1dp5A1 LYS 159 HG3 -0.00 -0.10 -0.08 -0.04 1.46 1.24 1dp5A1 LYS 159 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1dp5A1 LYS 159 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.66 1dp5A1 LYS 159 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1dp5A1 LYS 159 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.96 1dp5A1 ASP 159 H 0.01 0.18 -0.53 -0.55 8.40 7.52 1dp5A1 ASP 159 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 1dp5A1 ASP 159 HB2 0.00 0.01 -0.15 -0.04 2.71 2.53 1dp5A1 ASP 159 HB3 0.00 0.11 0.05 -0.04 2.70 2.83 1dp5A1 THR 159 H 0.03 0.17 -0.03 -0.55 8.28 7.91 1dp5A1 THR 159 HA 0.04 0.16 0.50 -0.75 4.39 4.34 1dp5A1 THR 159 HB 0.13 -0.09 0.12 -0.04 4.32 4.44 1dp5A1 THR 159 HG23 0.11 0.05 0.02 -0.04 1.22 1.35 1dp5A1 GLU 160 H 0.05 0.12 0.18 -0.55 8.60 8.40 1dp5A1 GLU 160 HA 0.02 0.10 0.39 -0.75 4.29 4.04 1dp5A1 GLU 160 HB2 0.04 -0.06 0.06 -0.04 2.09 2.09 1dp5A1 GLU 160 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 1dp5A1 GLU 160 HG2 0.01 0.03 0.08 -0.04 2.34 2.42 1dp5A1 GLU 160 HG3 0.02 0.01 0.17 -0.04 2.34 2.50 1dp5A1 ASN 161 H 0.08 0.07 -0.23 -0.55 8.53 7.91 1dp5A1 ASN 161 HA 0.03 0.21 0.62 -0.75 4.76 4.87 1dp5A1 ASN 161 HB2 0.04 -0.07 0.24 -0.04 2.88 3.04 1dp5A1 ASN 161 HB3 0.04 0.14 -0.06 -0.04 2.79 2.87 1dp5A1 ASN 161 HD21 0.07 0.02 -0.07 -0.04 7.03 7.01 1dp5A1 ASN 161 HD22 0.04 0.06 -0.11 -0.04 7.74 7.70 1dp5A1 GLY 162 H 0.03 0.25 0.27 -0.55 8.43 8.43 1dp5A1 GLY 162 HA2 0.05 0.01 0.46 -0.51 4.01 4.02 1dp5A1 GLY 162 HA3 0.02 0.01 0.43 -0.51 4.01 3.96 1dp5A1 GLY 163 H 0.10 0.07 -0.20 -0.55 8.43 7.85 1dp5A1 GLY 163 HA2 0.03 0.04 0.16 -0.51 4.01 3.73 1dp5A1 GLY 163 HA3 -0.05 0.19 1.08 -0.51 4.01 4.73 1dp5A1 GLU 164 H 0.07 0.84 0.38 -0.55 8.60 9.34 1dp5A1 GLU 164 HA 0.02 0.22 0.83 -0.75 4.29 4.61 1dp5A1 GLU 164 HB2 0.13 0.06 -0.34 -0.04 2.09 1.90 1dp5A1 GLU 164 HB3 0.22 -0.06 -0.08 -0.04 1.99 2.03 1dp5A1 GLU 164 HG2 0.03 0.01 -0.48 -0.04 2.34 1.85 1dp5A1 GLU 164 HG3 0.04 -0.01 -0.14 -0.04 2.34 2.19 1dp5A1 ALA 165 H -0.12 0.70 0.35 -0.55 8.40 8.79 1dp5A1 ALA 165 HA -0.63 0.35 1.20 -0.75 4.34 4.51 1dp5A1 ALA 165 HB3 -0.83 -0.01 0.07 -0.04 1.41 0.60 1dp5A1 THR 166 H -0.36 0.59 0.35 -0.55 8.28 8.32 1dp5A1 THR 166 HA -0.03 0.35 0.90 -0.75 4.39 4.86 1dp5A1 THR 166 HB 0.01 0.01 -0.07 -0.04 4.32 4.23 1dp5A1 THR 166 HG23 0.07 0.03 -0.61 -0.04 1.22 0.67 1dp5A1 PHE 167 H 0.26 0.68 0.24 -0.55 8.34 8.97 1dp5A1 PHE 167 HA 0.20 0.13 1.14 -0.75 4.62 5.33 1dp5A1 PHE 167 HB2 0.09 0.05 0.19 -0.04 3.15 3.44 1dp5A1 PHE 167 HB3 0.19 0.03 0.03 -0.04 3.06 3.26 1dp5A1 PHE 167 HD2 0.01 0.09 -0.04 -0.04 7.28 7.29 1dp5A1 PHE 167 HE2 -0.44 0.00 -0.11 -0.04 7.38 6.79 1dp5A1 PHE 167 HZ -0.30 -0.02 -0.12 -0.04 7.32 6.85 1dp5A1 GLY 168 H 0.39 0.63 0.46 -0.55 8.43 9.37 1dp5A1 GLY 168 HA2 0.26 0.30 0.53 -0.51 4.01 4.59 1dp5A1 GLY 168 HA3 0.27 0.03 0.75 -0.51 4.01 4.56 1dp5A1 GLY 169 H 0.15 0.35 -0.13 -0.55 8.43 8.26 1dp5A1 GLY 169 HA2 0.11 0.04 0.11 -0.51 4.01 3.76 1dp5A1 GLY 169 HA3 0.10 0.14 0.10 -0.51 4.01 3.84 1dp5A1 ILE 170 H 0.11 0.30 0.05 -0.55 8.25 8.16 1dp5A1 ILE 170 HA 0.17 0.18 0.67 -0.75 4.18 4.45 1dp5A1 ILE 170 HB 0.38 -0.00 -0.10 -0.04 1.89 2.13 1dp5A1 ILE 170 HG12 0.17 -0.03 -0.14 -0.04 1.49 1.45 1dp5A1 ILE 170 HG13 0.22 -0.03 -0.44 -0.04 1.21 0.92 1dp5A1 ILE 170 HG23 0.12 0.00 -0.40 -0.04 0.93 0.62 1dp5A1 ILE 170 HD13 0.27 0.02 -0.21 -0.04 0.88 0.92 1dp5A1 ASP 171 H 0.35 0.23 -0.06 -0.55 8.40 8.36 1dp5A1 ASP 171 HA 0.02 0.28 0.92 -0.75 4.63 5.10 1dp5A1 ASP 171 HB2 0.08 0.03 -0.15 -0.04 2.71 2.63 1dp5A1 ASP 171 HB3 0.01 -0.00 0.07 -0.04 2.70 2.73 1dp5A1 GLU 172 H -0.05 0.30 0.01 -0.55 8.60 8.31 1dp5A1 GLU 172 HA -0.53 0.09 0.29 -0.75 4.29 3.38 1dp5A1 GLU 172 HB2 -0.16 0.01 0.01 -0.04 2.09 1.92 1dp5A1 GLU 172 HB3 -0.28 0.06 0.02 -0.04 1.99 1.75 1dp5A1 GLU 172 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1dp5A1 GLU 172 HG3 -0.05 0.05 -0.01 -0.04 2.34 2.28 1dp5A1 SER 173 H -0.19 0.02 -0.37 -0.55 8.46 7.38 1dp5A1 SER 173 HA -0.25 0.18 0.50 -0.75 4.49 4.17 1dp5A1 SER 173 HB2 -0.16 0.04 0.08 -0.04 3.95 3.87 1dp5A1 SER 173 HB3 -0.14 -0.01 0.04 -0.04 3.93 3.77 1dp5A1 LYS 174 H -0.36 0.40 -0.41 -0.55 8.42 7.50 1dp5A1 LYS 174 HA -0.44 0.18 0.79 -0.75 4.32 4.09 1dp5A1 LYS 174 HB2 -0.55 0.11 0.03 -0.04 1.87 1.42 1dp5A1 LYS 174 HB3 -0.37 -0.05 0.12 -0.04 1.79 1.45 1dp5A1 LYS 174 HG2 -0.19 -0.09 -0.15 -0.04 1.46 1.00 1dp5A1 LYS 174 HG3 -0.04 -0.03 -0.07 -0.04 1.46 1.28 1dp5A1 LYS 174 HD2 -1.19 -0.01 -0.03 -0.04 1.69 0.42 1dp5A1 LYS 174 HD3 -0.41 0.13 -0.32 -0.04 1.68 1.03 1dp5A1 LYS 174 HE2 -0.04 -0.04 -0.13 -0.04 2.99 2.74 1dp5A1 LYS 174 HE3 -0.21 0.01 -0.10 -0.04 2.99 2.64 1dp5A1 PHE 175 H -0.55 0.36 -0.22 -0.55 8.34 7.37 1dp5A1 PHE 175 HA -0.17 0.08 0.69 -0.75 4.62 4.46 1dp5A1 PHE 175 HB2 -0.08 0.17 -0.13 -0.04 3.15 3.07 1dp5A1 PHE 175 HB3 -0.34 -0.08 -0.31 -0.04 3.06 2.29 1dp5A1 PHE 175 HD2 -0.57 0.07 -0.34 -0.04 7.28 6.40 1dp5A1 PHE 175 HE2 -0.09 -0.03 -0.31 -0.04 7.38 6.90 1dp5A1 PHE 175 HZ -0.03 -0.06 -0.19 -0.04 7.32 7.00 1dp5A1 LYS 176 H 0.15 0.68 0.23 -0.55 8.42 8.93 1dp5A1 LYS 176 HA -0.15 0.14 0.77 -0.75 4.32 4.32 1dp5A1 LYS 176 HB2 -0.04 -0.09 0.09 -0.04 1.87 1.78 1dp5A1 LYS 176 HB3 -0.09 0.05 -0.12 -0.04 1.79 1.59 1dp5A1 LYS 176 HG2 -0.00 0.14 -0.08 -0.04 1.46 1.48 1dp5A1 LYS 176 HG3 0.00 -0.06 -0.13 -0.04 1.46 1.23 1dp5A1 LYS 176 HD2 -0.04 -0.05 -0.05 -0.04 1.69 1.51 1dp5A1 LYS 176 HD3 -0.06 0.01 -0.12 -0.04 1.68 1.48 1dp5A1 LYS 176 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.87 1dp5A1 LYS 176 HE3 -0.03 0.14 -0.09 -0.04 2.99 2.96 1dp5A1 GLY 177 H -0.00 0.07 0.13 -0.55 8.43 8.08 1dp5A1 GLY 177 HA2 0.03 -0.02 0.35 -0.51 4.01 3.87 1dp5A1 GLY 177 HA3 0.06 0.11 0.54 -0.51 4.01 4.22 1dp5A1 ASP 178 H 0.04 0.07 0.16 -0.55 8.40 8.12 1dp5A1 ASP 178 HA 0.07 0.09 0.51 -0.75 4.63 4.55 1dp5A1 ASP 178 HB2 -0.00 -0.00 -0.02 -0.04 2.71 2.64 1dp5A1 ASP 178 HB3 -0.00 0.09 0.02 -0.04 2.70 2.76 1dp5A1 ILE 179 H -0.07 0.11 0.11 -0.55 8.25 7.85 1dp5A1 ILE 179 HA -0.36 0.23 0.51 -0.75 4.18 3.81 1dp5A1 ILE 179 HB -0.42 -0.05 0.02 -0.04 1.89 1.41 1dp5A1 ILE 179 HG12 -0.67 0.04 -0.27 -0.04 1.49 0.55 1dp5A1 ILE 179 HG13 -0.13 0.01 -0.17 -0.04 1.21 0.88 1dp5A1 ILE 179 HG23 -1.53 -0.01 -0.38 -0.04 0.93 -1.04 1dp5A1 ILE 179 HD13 -0.08 -0.02 -0.16 -0.04 0.88 0.58 1dp5A1 THR 180 H -0.32 0.80 0.30 -0.55 8.28 8.51 1dp5A1 THR 180 HA -0.29 0.10 0.86 -0.75 4.39 4.30 1dp5A1 THR 180 HB -0.02 0.01 0.18 -0.04 4.32 4.45 1dp5A1 THR 180 HG23 -0.82 0.01 -0.10 -0.04 1.22 0.26 1dp5A1 TRP 181 H -0.01 0.15 0.12 -0.55 7.97 7.67 1dp5A1 TRP 181 HA -0.07 0.16 0.78 -0.75 4.62 4.73 1dp5A1 TRP 181 HB2 -0.00 0.00 0.05 -0.04 3.23 3.24 1dp5A1 TRP 181 HB3 -0.00 0.01 -0.14 -0.04 3.23 3.06 1dp5A1 TRP 181 HD1 -0.01 0.03 -0.02 -0.04 7.22 7.17 1dp5A1 TRP 181 HE1 -0.01 -0.00 -0.09 -0.04 10.20 10.05 1dp5A1 TRP 181 HE3 -0.07 0.05 -0.57 -0.04 7.59 6.97 1dp5A1 TRP 181 HZ2 -0.03 0.00 -0.15 -0.04 7.44 7.22 1dp5A1 TRP 181 HZ3 -0.15 0.00 -0.26 -0.04 7.13 6.67 1dp5A1 TRP 181 HH2 -0.09 -0.04 -0.20 -0.04 7.19 6.82 1dp5A1 LEU 182 H 0.26 0.67 0.25 -0.55 8.37 9.00 1dp5A1 LEU 182 HA 0.23 0.21 0.92 -0.75 4.35 4.96 1dp5A1 LEU 182 HB2 0.04 -0.00 0.22 -0.04 1.64 1.85 1dp5A1 LEU 182 HB3 0.10 -0.06 0.02 -0.04 1.64 1.67 1dp5A1 LEU 182 HG 0.19 -0.11 -0.13 -0.04 1.64 1.55 1dp5A1 LEU 182 HD13 0.35 0.01 -0.34 -0.04 0.93 0.91 1dp5A1 LEU 182 HD23 -0.15 0.01 -0.12 -0.04 0.89 0.59 1dp5A1 PRO 183 HA 0.12 0.13 0.67 -0.51 4.44 4.85 1dp5A1 PRO 183 HB2 0.07 0.09 0.01 -0.04 2.28 2.40 1dp5A1 PRO 183 HB3 0.07 0.06 0.13 -0.04 2.02 2.25 1dp5A1 PRO 183 HG2 0.11 -0.02 0.13 -0.04 2.03 2.20 1dp5A1 PRO 183 HG3 0.11 0.04 0.09 -0.04 2.03 2.22 1dp5A1 PRO 183 HD2 0.21 0.14 0.24 -0.04 3.68 4.22 1dp5A1 PRO 183 HD3 0.18 0.11 -0.03 -0.04 3.65 3.87 1dp5A1 VAL 184 H 0.10 0.68 0.41 -0.55 8.24 8.88 1dp5A1 VAL 184 HA 0.06 0.15 0.51 -0.75 4.13 4.09 1dp5A1 VAL 184 HB -0.01 0.06 0.09 -0.04 2.12 2.22 1dp5A1 VAL 184 HG13 -0.25 -0.09 -0.23 -0.04 0.97 0.36 1dp5A1 VAL 184 HG23 0.25 -0.04 -0.22 -0.04 0.95 0.90 1dp5A1 ARG 185 H 0.01 0.70 0.39 -0.55 8.46 9.01 1dp5A1 ARG 185 HA 0.01 0.07 0.49 -0.75 4.34 4.16 1dp5A1 ARG 185 HB2 0.03 -0.10 -0.08 -0.04 1.90 1.71 1dp5A1 ARG 185 HB3 0.00 -0.06 -0.14 -0.04 1.80 1.56 1dp5A1 ARG 185 HG2 0.01 0.02 -0.30 -0.04 1.67 1.35 1dp5A1 ARG 185 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.61 1dp5A1 ARG 185 HD2 0.06 -0.03 -0.16 -0.04 3.22 3.04 1dp5A1 ARG 185 HD3 0.03 -0.03 -0.17 -0.04 3.22 3.01 1dp5A1 ARG 186 H -0.07 0.20 0.03 -0.55 8.46 8.07 1dp5A1 ARG 186 HA -0.11 0.17 0.61 -0.75 4.34 4.26 1dp5A1 ARG 186 HB2 -0.05 -0.09 -0.04 -0.04 1.90 1.68 1dp5A1 ARG 186 HB3 -0.09 0.01 -0.10 -0.04 1.80 1.58 1dp5A1 ARG 186 HG2 -0.04 0.07 0.00 -0.04 1.67 1.66 1dp5A1 ARG 186 HG3 -0.02 -0.03 -0.44 -0.04 1.67 1.13 1dp5A1 ARG 186 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.04 1dp5A1 ARG 186 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 1dp5A1 LYS 187 H -0.26 0.20 0.05 -0.55 8.42 7.85 1dp5A1 LYS 187 HA -1.04 0.13 0.67 -0.75 4.32 3.33 1dp5A1 LYS 187 HB2 -0.38 0.01 0.20 -0.04 1.87 1.66 1dp5A1 LYS 187 HB3 -1.16 -0.05 0.05 -0.04 1.79 0.58 1dp5A1 LYS 187 HG2 -0.79 0.03 -0.03 -0.04 1.46 0.63 1dp5A1 LYS 187 HG3 -0.35 0.02 -0.06 -0.04 1.46 1.03 1dp5A1 LYS 187 HD2 -0.14 -0.01 0.03 -0.04 1.69 1.53 1dp5A1 LYS 187 HD3 -0.08 -0.04 0.02 -0.04 1.68 1.54 1dp5A1 LYS 187 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1dp5A1 LYS 187 HE3 -0.08 0.05 -0.01 -0.04 2.99 2.92 1dp5A1 ALA 188 H -0.35 0.53 0.06 -0.55 8.40 8.09 1dp5A1 ALA 188 HA -0.11 -0.03 0.41 -0.75 4.34 3.86 1dp5A1 ALA 188 HB3 -0.17 0.01 -0.09 -0.04 1.41 1.12 1dp5A1 TYR 189 H -0.01 0.16 0.08 -0.55 8.29 7.97 1dp5A1 TYR 189 HA 0.04 0.18 0.60 -0.75 4.56 4.64 1dp5A1 TYR 189 HB2 -0.05 -0.00 -0.04 -0.04 3.06 2.93 1dp5A1 TYR 189 HB3 0.02 -0.04 -0.06 -0.04 2.98 2.87 1dp5A1 TYR 189 HD2 -0.04 -0.00 -0.01 -0.04 7.15 7.06 1dp5A1 TYR 189 HE2 -0.14 0.04 -0.03 -0.04 6.85 6.68 1dp5A1 TRP 190 H 0.46 0.27 0.08 -0.55 7.97 8.24 1dp5A1 TRP 190 HA 0.26 0.12 0.66 -0.75 4.62 4.91 1dp5A1 TRP 190 HB2 0.18 0.11 0.30 -0.04 3.23 3.79 1dp5A1 TRP 190 HB3 0.16 0.02 0.16 -0.04 3.23 3.53 1dp5A1 TRP 190 HD1 0.13 0.10 0.08 -0.04 7.22 7.50 1dp5A1 TRP 190 HE1 0.17 0.69 0.19 -0.04 10.20 11.22 1dp5A1 TRP 190 HE3 0.15 0.03 -0.14 -0.04 7.59 7.59 1dp5A1 TRP 190 HZ2 -0.07 0.04 -0.09 -0.04 7.44 7.28 1dp5A1 TRP 190 HZ3 0.07 0.10 -0.32 -0.04 7.13 6.94 1dp5A1 TRP 190 HH2 -0.11 -0.10 -0.37 -0.04 7.19 6.56 1dp5A1 GLU 191 H 0.05 0.47 -0.11 -0.55 8.60 8.47 1dp5A1 GLU 191 HA -0.04 0.29 0.81 -0.75 4.29 4.60 1dp5A1 GLU 191 HB2 0.06 -0.10 -0.11 -0.04 2.09 1.90 1dp5A1 GLU 191 HB3 -0.01 -0.00 0.14 -0.04 1.99 2.08 1dp5A1 GLU 191 HG2 -0.02 0.09 -0.19 -0.04 2.34 2.18 1dp5A1 GLU 191 HG3 -0.06 -0.08 -0.22 -0.04 2.34 1.94 1dp5A1 VAL 192 H -0.17 0.61 0.37 -0.55 8.24 8.50 1dp5A1 VAL 192 HA -0.00 0.25 0.96 -0.75 4.13 4.59 1dp5A1 VAL 192 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 1dp5A1 VAL 192 HG13 -0.13 0.05 -0.14 -0.04 0.97 0.70 1dp5A1 VAL 192 HG23 -0.70 0.05 -0.11 -0.04 0.95 0.15 1dp5A1 LYS 193 H 0.09 0.22 0.19 -0.55 8.42 8.37 1dp5A1 LYS 193 HA 0.13 0.18 0.62 -0.75 4.32 4.50 1dp5A1 LYS 193 HB2 0.15 -0.11 0.29 -0.04 1.87 2.16 1dp5A1 LYS 193 HB3 0.14 0.03 0.04 -0.04 1.79 1.96 1dp5A1 LYS 193 HG2 0.08 0.06 0.05 -0.04 1.46 1.61 1dp5A1 LYS 193 HG3 0.08 0.03 0.08 -0.04 1.46 1.60 1dp5A1 LYS 193 HD2 0.08 0.06 0.07 -0.04 1.69 1.87 1dp5A1 LYS 193 HD3 0.09 -0.07 0.06 -0.04 1.68 1.72 1dp5A1 LYS 193 HE2 0.05 -0.00 0.03 -0.04 2.99 3.02 1dp5A1 LYS 193 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 1dp5A1 PHE 194 H 0.31 0.57 0.18 -0.55 8.34 8.84 1dp5A1 PHE 194 HA 0.40 0.15 0.62 -0.75 4.62 5.03 1dp5A1 PHE 194 HB2 0.16 -0.04 -0.39 -0.04 3.15 2.84 1dp5A1 PHE 194 HB3 0.20 -0.03 -0.25 -0.04 3.06 2.94 1dp5A1 PHE 194 HD2 0.24 0.10 -0.06 -0.04 7.28 7.52 1dp5A1 PHE 194 HE2 0.11 0.03 -0.02 -0.04 7.38 7.46 1dp5A1 PHE 194 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.23 1dp5A1 GLU 195 H 0.37 0.52 0.25 -0.55 8.60 9.19 1dp5A1 GLU 195 HA 0.04 0.19 0.67 -0.75 4.29 4.44 1dp5A1 GLU 195 HB2 0.15 -0.06 -0.03 -0.04 2.09 2.11 1dp5A1 GLU 195 HB3 0.07 0.01 0.06 -0.04 1.99 2.09 1dp5A1 GLU 195 HG2 0.09 0.06 -0.06 -0.04 2.34 2.38 1dp5A1 GLU 195 HG3 0.17 -0.05 -0.18 -0.04 2.34 2.24 1dp5A1 GLY 196 H 0.13 0.33 0.11 -0.55 8.43 8.45 1dp5A1 GLY 196 HA2 -0.39 0.16 0.65 -0.51 4.01 3.91 1dp5A1 GLY 196 HA3 -0.12 0.03 0.24 -0.51 4.01 3.65 1dp5A1 ILE 197 H -0.67 0.63 0.30 -0.55 8.25 7.96 1dp5A1 ILE 197 HA -0.15 0.35 1.04 -0.75 4.18 4.67 1dp5A1 ILE 197 HB -0.25 -0.02 -0.09 -0.04 1.89 1.49 1dp5A1 ILE 197 HG12 -0.16 -0.07 -0.10 -0.04 1.49 1.12 1dp5A1 ILE 197 HG13 -0.22 0.04 -0.18 -0.04 1.21 0.81 1dp5A1 ILE 197 HG23 -0.35 -0.01 -0.02 -0.04 0.93 0.51 1dp5A1 ILE 197 HD13 -0.33 0.06 0.00 -0.04 0.88 0.57 1dp5A1 GLY 198 H -0.14 0.54 0.36 -0.55 8.43 8.64 1dp5A1 GLY 198 HA2 -0.09 0.11 0.88 -0.51 4.01 4.40 1dp5A1 GLY 198 HA3 0.14 0.03 0.32 -0.51 4.01 4.00 1dp5A1 LEU 199 H -0.02 0.55 0.19 -0.55 8.37 8.54 1dp5A1 LEU 199 HA -0.02 0.27 0.99 -0.75 4.35 4.84 1dp5A1 LEU 199 HB2 -0.10 -0.05 -0.09 -0.04 1.64 1.37 1dp5A1 LEU 199 HB3 -0.05 -0.05 0.13 -0.04 1.64 1.63 1dp5A1 LEU 199 HG -0.02 -0.02 -0.16 -0.04 1.64 1.39 1dp5A1 LEU 199 HD13 -0.07 0.05 -0.18 -0.04 0.93 0.70 1dp5A1 LEU 199 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 1dp5A1 GLY 200 H 0.04 0.69 0.17 -0.55 8.43 8.78 1dp5A1 GLY 200 HA2 0.04 -0.05 0.40 -0.51 4.01 3.89 1dp5A1 GLY 200 HA3 0.03 -0.00 0.48 -0.51 4.01 4.00 1dp5A1 ASP 201 H 0.02 0.11 0.27 -0.55 8.40 8.26 1dp5A1 ASP 201 HA 0.02 0.16 0.63 -0.75 4.63 4.68 1dp5A1 ASP 201 HB2 0.01 0.00 0.08 -0.04 2.71 2.77 1dp5A1 ASP 201 HB3 0.01 -0.00 0.09 -0.04 2.70 2.76 1dp5A1 GLU 202 H 0.02 0.37 0.07 -0.55 8.60 8.51 1dp5A1 GLU 202 HA 0.03 0.15 0.86 -0.75 4.29 4.57 1dp5A1 GLU 202 HB2 -0.02 -0.01 0.01 -0.04 2.09 2.03 1dp5A1 GLU 202 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 1dp5A1 GLU 202 HG2 -0.01 0.27 0.29 -0.04 2.34 2.85 1dp5A1 GLU 202 HG3 -0.03 -0.06 0.01 -0.04 2.34 2.22 1dp5A1 TYR 203 H 0.09 0.27 0.15 -0.55 8.29 8.25 1dp5A1 TYR 203 HA -0.07 0.17 0.86 -0.75 4.56 4.77 1dp5A1 TYR 203 HB2 -0.04 0.06 -0.29 -0.04 3.06 2.75 1dp5A1 TYR 203 HB3 -0.04 -0.01 -0.07 -0.04 2.98 2.82 1dp5A1 TYR 203 HD2 -0.05 -0.03 -0.41 -0.04 7.15 6.62 1dp5A1 TYR 203 HE2 -0.04 -0.02 -0.37 -0.04 6.85 6.38 1dp5A1 ALA 204 H -0.56 0.66 0.32 -0.55 8.40 8.27 1dp5A1 ALA 204 HA -0.13 0.14 1.01 -0.75 4.34 4.61 1dp5A1 ALA 204 HB3 -0.18 0.01 0.02 -0.04 1.41 1.21 1dp5A1 GLU 205 H -0.11 0.11 0.19 -0.55 8.60 8.24 1dp5A1 GLU 205 HA -0.21 0.17 0.79 -0.75 4.29 4.28 1dp5A1 GLU 205 HB2 -0.06 -0.05 0.06 -0.04 2.09 2.00 1dp5A1 GLU 205 HB3 -0.04 0.13 0.16 -0.04 1.99 2.21 1dp5A1 GLU 205 HG2 0.18 -0.01 -0.03 -0.04 2.34 2.44 1dp5A1 GLU 205 HG3 0.04 -0.04 0.09 -0.04 2.34 2.40 1dp5A1 LEU 206 H -0.22 0.60 0.21 -0.55 8.37 8.41 1dp5A1 LEU 206 HA -0.35 0.12 0.87 -0.75 4.35 4.24 1dp5A1 LEU 206 HB2 -0.52 0.18 -0.06 -0.04 1.64 1.20 1dp5A1 LEU 206 HB3 -1.24 -0.02 -0.00 -0.04 1.64 0.34 1dp5A1 LEU 206 HG -0.56 -0.03 -0.26 -0.04 1.64 0.76 1dp5A1 LEU 206 HD13 -1.18 -0.00 -0.20 -0.04 0.93 -0.49 1dp5A1 LEU 206 HD23 -0.50 0.02 -0.15 -0.04 0.89 0.21 1dp5A1 GLU 207 H -0.17 0.18 0.14 -0.55 8.60 8.20 1dp5A1 GLU 207 HA -0.00 0.17 0.96 -0.75 4.29 4.66 1dp5A1 GLU 207 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 1dp5A1 GLU 207 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 1dp5A1 GLU 207 HG2 -0.06 -0.04 -0.13 -0.04 2.34 2.06 1dp5A1 GLU 207 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 1dp5A1 SER 208 H 0.06 0.14 0.15 -0.55 8.46 8.27 1dp5A1 SER 208 HA 0.08 0.02 0.34 -0.75 4.49 4.17 1dp5A1 SER 208 HB2 0.07 0.10 -0.03 -0.04 3.95 4.05 1dp5A1 SER 208 HB3 0.04 0.06 0.21 -0.04 3.93 4.20 1dp5A1 HIS 209 H 0.21 0.07 -0.30 -0.55 8.41 7.84 1dp5A1 HIS 209 HA 0.07 0.38 0.99 -0.75 4.63 5.31 1dp5A1 HIS 209 HB2 -0.05 0.15 0.01 -0.04 3.26 3.33 1dp5A1 HIS 209 HB3 0.14 -0.03 -0.05 -0.04 3.20 3.21 1dp5A1 HIS 209 HD2 -0.07 -0.04 -0.07 -0.04 6.97 6.75 1dp5A1 HIS 209 HE1 -0.04 -0.03 0.04 -0.04 7.75 7.67 1dp5A1 GLY 210 H 0.13 0.50 0.39 -0.55 8.43 8.90 1dp5A1 GLY 210 HA2 0.14 0.15 1.01 -0.51 4.01 4.80 1dp5A1 GLY 210 HA3 0.06 0.05 0.34 -0.51 4.01 3.94 1dp5A1 ALA 212 H -0.07 0.52 0.26 -0.55 8.40 8.57 1dp5A1 ALA 212 HA -0.16 0.21 0.95 -0.75 4.34 4.59 1dp5A1 ALA 212 HB3 -0.53 0.00 -0.07 -0.04 1.41 0.78 1dp5A1 ALA 213 H -0.27 0.57 0.26 -0.55 8.40 8.42 1dp5A1 ALA 213 HA -0.12 0.12 0.50 -0.75 4.34 4.08 1dp5A1 ALA 213 HB3 -0.51 -0.02 0.02 -0.04 1.41 0.87 1dp5A1 ILE 214 H -0.02 0.71 0.30 -0.55 8.25 8.69 1dp5A1 ILE 214 HA -0.24 0.17 0.66 -0.75 4.18 4.02 1dp5A1 ILE 214 HB 0.05 -0.04 0.24 -0.04 1.89 2.10 1dp5A1 ILE 214 HG12 -0.26 0.15 0.13 -0.04 1.49 1.47 1dp5A1 ILE 214 HG13 -0.35 -0.01 -0.01 -0.04 1.21 0.80 1dp5A1 ILE 214 HG23 -0.14 -0.01 -0.08 -0.04 0.93 0.66 1dp5A1 ILE 214 HD13 -0.75 -0.01 -0.18 -0.04 0.88 -0.10 1dp5A1 ASP 215 H -0.11 0.82 0.21 -0.55 8.40 8.77 1dp5A1 ASP 215 HA -0.04 0.01 0.88 -0.75 4.63 4.73 1dp5A1 ASP 215 HB2 -0.04 0.03 -0.32 -0.04 2.71 2.34 1dp5A1 ASP 215 HB3 -0.05 0.07 -0.09 -0.04 2.70 2.59 1dp5A1 THR 216 H -0.27 0.09 0.17 -0.55 8.28 7.72 1dp5A1 THR 216 HA -0.26 0.16 0.41 -0.75 4.39 3.95 1dp5A1 THR 216 HB -0.61 0.09 0.10 -0.04 4.32 3.86 1dp5A1 THR 216 HG23 -1.42 0.02 -0.00 -0.04 1.22 -0.22 1dp5A1 GLY 217 H -0.09 -0.17 -0.23 -0.55 8.43 7.41 1dp5A1 GLY 217 HA2 -0.04 0.15 0.29 -0.51 4.01 3.91 1dp5A1 GLY 217 HA3 -0.02 -0.11 0.24 -0.51 4.01 3.61 1dp5A1 THR 218 H -0.00 0.35 -0.29 -0.55 8.28 7.79 1dp5A1 THR 218 HA 0.06 0.23 0.83 -0.75 4.39 4.75 1dp5A1 THR 218 HB 0.05 0.04 -0.14 -0.04 4.32 4.23 1dp5A1 THR 218 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 1dp5A1 SER 219 H 0.09 0.28 0.21 -0.55 8.46 8.49 1dp5A1 SER 219 HA 0.10 -0.07 0.93 -0.75 4.49 4.69 1dp5A1 SER 219 HB2 0.16 0.03 0.01 -0.04 3.95 4.11 1dp5A1 SER 219 HB3 0.10 0.03 0.16 -0.04 3.93 4.18 1dp5A1 LEU 220 H 0.07 -0.05 -0.04 -0.55 8.37 7.80 1dp5A1 LEU 220 HA 0.07 0.20 0.51 -0.75 4.35 4.39 1dp5A1 LEU 220 HB2 0.06 -0.10 -0.01 -0.04 1.64 1.55 1dp5A1 LEU 220 HB3 0.06 0.10 0.03 -0.04 1.64 1.80 1dp5A1 LEU 220 HG 0.07 -0.10 0.05 -0.04 1.64 1.62 1dp5A1 LEU 220 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 1dp5A1 LEU 220 HD23 0.06 0.04 -0.01 -0.04 0.89 0.94 1dp5A1 ILE 221 H 0.07 0.71 0.19 -0.55 8.25 8.67 1dp5A1 ILE 221 HA 0.04 0.20 1.01 -0.75 4.18 4.67 1dp5A1 ILE 221 HB 0.13 -0.01 0.03 -0.04 1.89 2.00 1dp5A1 ILE 221 HG12 0.03 -0.06 0.04 -0.04 1.49 1.46 1dp5A1 ILE 221 HG13 0.10 -0.01 -0.36 -0.04 1.21 0.91 1dp5A1 ILE 221 HG23 0.21 -0.01 -0.16 -0.04 0.93 0.93 1dp5A1 ILE 221 HD13 0.25 0.00 -0.15 -0.04 0.88 0.95 1dp5A1 THR 222 H 0.05 0.49 0.31 -0.55 8.28 8.59 1dp5A1 THR 222 HA 0.04 0.27 1.12 -0.75 4.39 5.07 1dp5A1 THR 222 HB 0.04 0.13 0.06 -0.04 4.32 4.51 1dp5A1 THR 222 HG23 0.09 0.00 -0.06 -0.04 1.22 1.20 1dp5A1 LEU 223 H 0.03 0.58 0.36 -0.55 8.37 8.79 1dp5A1 LEU 223 HA 0.17 0.16 0.79 -0.75 4.35 4.71 1dp5A1 LEU 223 HB2 0.04 -0.08 -0.07 -0.04 1.64 1.48 1dp5A1 LEU 223 HB3 0.11 -0.00 0.04 -0.04 1.64 1.74 1dp5A1 LEU 223 HG 0.13 0.01 -0.51 -0.04 1.64 1.22 1dp5A1 LEU 223 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 1dp5A1 LEU 223 HD23 0.36 0.05 -0.03 -0.04 0.89 1.24 1dp5A1 PRO 224 HA -0.02 0.15 0.52 -0.51 4.44 4.57 1dp5A1 PRO 224 HB2 0.06 -0.11 0.10 -0.04 2.28 2.29 1dp5A1 PRO 224 HB3 0.02 0.05 0.15 -0.04 2.02 2.20 1dp5A1 PRO 224 HG2 0.15 0.09 0.06 -0.04 2.03 2.29 1dp5A1 PRO 224 HG3 0.03 0.03 0.12 -0.04 2.03 2.17 1dp5A1 PRO 224 HD2 0.19 0.09 0.18 -0.04 3.68 4.10 1dp5A1 PRO 224 HD3 0.19 0.26 0.04 -0.04 3.65 4.10 1dp5A1 SER 225 H -0.04 0.16 0.09 -0.55 8.46 8.13 1dp5A1 SER 225 HA -0.03 0.05 0.36 -0.75 4.49 4.11 1dp5A1 SER 225 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1dp5A1 SER 225 HB3 -0.03 0.05 0.07 -0.04 3.93 3.98 1dp5A1 GLY 226 H -0.01 0.10 -0.17 -0.55 8.43 7.80 1dp5A1 GLY 226 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 1dp5A1 GLY 226 HA3 -0.01 0.07 0.26 -0.51 4.01 3.81 1dp5A1 LEU 227 H -0.01 0.14 -0.28 -0.55 8.37 7.67 1dp5A1 LEU 227 HA -0.05 0.06 0.40 -0.75 4.35 4.00 1dp5A1 LEU 227 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 1dp5A1 LEU 227 HB3 -0.01 0.02 -0.11 -0.04 1.64 1.49 1dp5A1 LEU 227 HG -0.10 0.02 -0.05 -0.04 1.64 1.47 1dp5A1 LEU 227 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.73 1dp5A1 LEU 227 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1dp5A1 ALA 228 H -0.03 0.54 -0.19 -0.55 8.40 8.17 1dp5A1 ALA 228 HA -0.08 0.02 0.22 -0.75 4.34 3.74 1dp5A1 ALA 228 HB3 -0.08 0.00 -0.19 -0.04 1.41 1.11 1dp5A1 GLU 229 H -0.05 0.76 -0.13 -0.55 8.60 8.63 1dp5A1 GLU 229 HA -0.07 0.03 0.42 -0.75 4.29 3.91 1dp5A1 GLU 229 HB2 -0.01 0.09 0.09 -0.04 2.09 2.22 1dp5A1 GLU 229 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.93 1dp5A1 GLU 229 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1dp5A1 GLU 229 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.28 1dp5A1 MET 230 H -0.04 0.50 -0.16 -0.55 8.47 8.22 1dp5A1 MET 230 HA -0.03 -0.01 0.41 -0.75 4.52 4.15 1dp5A1 MET 230 HB2 -0.04 0.04 0.16 -0.04 2.15 2.27 1dp5A1 MET 230 HB3 -0.06 0.10 0.20 -0.04 2.03 2.23 1dp5A1 MET 230 HG2 -0.04 -0.04 0.03 -0.04 2.63 2.55 1dp5A1 MET 230 HG3 -0.04 -0.03 -0.01 -0.04 2.56 2.43 1dp5A1 MET 230 HE3 -0.09 -0.01 -0.07 -0.04 2.10 1.89 1dp5A1 ILE 231 H -0.08 0.61 -0.15 -0.55 8.25 8.07 1dp5A1 ILE 231 HA -0.09 0.02 0.39 -0.75 4.18 3.75 1dp5A1 ILE 231 HB -0.12 0.09 0.06 -0.04 1.89 1.87 1dp5A1 ILE 231 HG12 -0.12 -0.04 -0.07 -0.04 1.49 1.22 1dp5A1 ILE 231 HG13 -0.10 0.10 0.00 -0.04 1.21 1.18 1dp5A1 ILE 231 HG23 -0.21 -0.01 -0.17 -0.04 0.93 0.49 1dp5A1 ILE 231 HD13 -0.13 -0.02 -0.14 -0.04 0.88 0.54 1dp5A1 ASN 232 H -0.12 0.63 -0.05 -0.55 8.53 8.45 1dp5A1 ASN 232 HA -0.08 -0.02 0.44 -0.75 4.76 4.35 1dp5A1 ASN 232 HB2 -0.20 0.08 0.16 -0.04 2.88 2.87 1dp5A1 ASN 232 HB3 -0.02 0.13 0.01 -0.04 2.79 2.86 1dp5A1 ASN 232 HD21 -0.57 0.44 0.05 -0.04 7.03 6.91 1dp5A1 ASN 232 HD22 -0.97 -0.08 -0.08 -0.04 7.74 6.56 1dp5A1 ALA 233 H -0.02 0.58 -0.14 -0.55 8.40 8.28 1dp5A1 ALA 233 HA 0.04 0.04 0.41 -0.75 4.34 4.07 1dp5A1 ALA 233 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1dp5A1 GLU 234 H -0.02 0.49 -0.16 -0.55 8.60 8.36 1dp5A1 GLU 234 HA -0.00 -0.02 0.38 -0.75 4.29 3.89 1dp5A1 GLU 234 HB2 -0.03 0.00 0.14 -0.04 2.09 2.16 1dp5A1 GLU 234 HB3 -0.05 0.13 0.20 -0.04 1.99 2.24 1dp5A1 GLU 234 HG2 -0.03 -0.05 -0.06 -0.04 2.34 2.15 1dp5A1 GLU 234 HG3 -0.01 0.02 -0.18 -0.04 2.34 2.13 1dp5A1 ILE 235 H -0.02 0.44 -0.26 -0.55 8.25 7.87 1dp5A1 ILE 235 HA 0.04 0.15 0.76 -0.75 4.18 4.37 1dp5A1 ILE 235 HB 0.12 -0.07 0.11 -0.04 1.89 2.02 1dp5A1 ILE 235 HG12 -0.04 0.28 0.16 -0.04 1.49 1.85 1dp5A1 ILE 235 HG13 0.04 -0.06 -0.20 -0.04 1.21 0.95 1dp5A1 ILE 235 HG23 -0.05 0.01 -0.05 -0.04 0.93 0.80 1dp5A1 ILE 235 HD13 -0.03 -0.04 -0.08 -0.04 0.88 0.68 1dp5A1 GLY 236 H 0.02 0.49 -0.43 -0.55 8.43 7.97 1dp5A1 GLY 236 HA2 0.03 0.03 0.29 -0.51 4.01 3.86 1dp5A1 GLY 236 HA3 0.03 -0.03 0.45 -0.51 4.01 3.95 1dp5A1 ALA 237 H 0.05 0.69 -0.04 -0.55 8.40 8.55 1dp5A1 ALA 237 HA 0.08 0.28 0.57 -0.75 4.34 4.51 1dp5A1 ALA 237 HB3 0.09 -0.05 -0.07 -0.04 1.41 1.34 1dp5A1 LYS 238 H 0.06 0.65 0.38 -0.55 8.42 8.96 1dp5A1 LYS 238 HA 0.08 0.14 0.87 -0.75 4.32 4.66 1dp5A1 LYS 238 HB2 0.03 0.09 0.02 -0.04 1.87 1.96 1dp5A1 LYS 238 HB3 -0.00 -0.06 -0.09 -0.04 1.79 1.59 1dp5A1 LYS 238 HG2 0.04 0.07 -0.07 -0.04 1.46 1.46 1dp5A1 LYS 238 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.38 1dp5A1 LYS 238 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.58 1dp5A1 LYS 238 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1dp5A1 LYS 238 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1dp5A1 LYS 238 HE3 -0.01 -0.05 -0.23 -0.04 2.99 2.67 1dp5A1 LYS 239 H -0.22 0.18 0.08 -0.55 8.42 7.91 1dp5A1 LYS 239 HA -0.37 0.28 0.49 -0.75 4.32 3.96 1dp5A1 LYS 239 HB2 -1.31 -0.01 -0.02 -0.04 1.87 0.48 1dp5A1 LYS 239 HB3 -0.37 -0.02 0.16 -0.04 1.79 1.52 1dp5A1 LYS 239 HG2 -0.23 0.04 -0.20 -0.04 1.46 1.02 1dp5A1 LYS 239 HG3 -0.39 -0.00 -0.46 -0.04 1.46 0.57 1dp5A1 LYS 239 HD2 -0.52 -0.01 -0.09 -0.04 1.69 1.04 1dp5A1 LYS 239 HD3 -0.26 -0.04 -0.03 -0.04 1.68 1.31 1dp5A1 LYS 239 HE2 -0.10 -0.03 -0.05 -0.04 2.99 2.77 1dp5A1 LYS 239 HE3 -0.12 0.23 -0.06 -0.04 2.99 3.00 1dp5A1 GLY 240 H -0.18 0.34 0.25 -0.55 8.43 8.30 1dp5A1 GLY 240 HA2 -0.02 0.18 0.53 -0.51 4.01 4.19 1dp5A1 GLY 240 HA3 -0.09 -0.02 0.39 -0.51 4.01 3.78 1dp5A1 TRP 241 H 0.22 0.16 0.15 -0.55 7.97 7.95 1dp5A1 TRP 241 HA -0.02 0.14 0.39 -0.75 4.62 4.37 1dp5A1 TRP 241 HB2 -0.01 0.05 0.10 -0.04 3.23 3.32 1dp5A1 TRP 241 HB3 -0.01 0.01 0.14 -0.04 3.23 3.33 1dp5A1 TRP 241 HD1 -0.01 -0.00 0.09 -0.04 7.22 7.26 1dp5A1 TRP 241 HE1 -0.00 0.03 0.01 -0.04 10.20 10.19 1dp5A1 TRP 241 HE3 -0.01 0.02 -0.26 -0.04 7.59 7.30 1dp5A1 TRP 241 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.40 1dp5A1 TRP 241 HZ3 -0.01 0.02 -0.05 -0.04 7.13 7.05 1dp5A1 TRP 241 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.14 1dp5A1 THR 242 H -0.91 0.02 -0.33 -0.55 8.28 6.51 1dp5A1 THR 242 HA -0.47 0.16 0.51 -0.75 4.39 3.83 1dp5A1 THR 242 HB -0.50 0.05 0.10 -0.04 4.32 3.92 1dp5A1 THR 242 HG23 -1.84 -0.01 -0.01 -0.04 1.22 -0.67 1dp5A1 GLY 243 H -0.18 0.47 -0.40 -0.55 8.43 7.77 1dp5A1 GLY 243 HA2 -0.09 0.04 0.23 -0.51 4.01 3.68 1dp5A1 GLY 243 HA3 -0.07 0.11 0.50 -0.51 4.01 4.04 1dp5A1 GLN 244 H -0.20 -0.01 -0.37 -0.55 8.47 7.34 1dp5A1 GLN 244 HA -0.02 0.21 0.82 -0.75 4.36 4.61 1dp5A1 GLN 244 HB2 -0.12 -0.09 -0.15 -0.04 2.15 1.75 1dp5A1 GLN 244 HB3 -0.01 0.09 -0.04 -0.04 2.02 2.03 1dp5A1 GLN 244 HG2 -0.09 0.08 -0.29 -0.04 2.40 2.06 1dp5A1 GLN 244 HG3 -0.05 -0.01 -0.10 -0.04 2.39 2.18 1dp5A1 GLN 244 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.96 1dp5A1 GLN 244 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 1dp5A1 TYR 245 H 0.25 0.23 0.09 -0.55 8.29 8.31 1dp5A1 TYR 245 HA -0.03 0.12 0.25 -0.75 4.56 4.15 1dp5A1 TYR 245 HB2 -0.00 0.04 0.12 -0.04 3.06 3.18 1dp5A1 TYR 245 HB3 -0.00 0.01 -0.19 -0.04 2.98 2.75 1dp5A1 TYR 245 HD2 -0.01 0.08 -0.13 -0.04 7.15 7.06 1dp5A1 TYR 245 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.81 1dp5A1 THR 246 H 0.01 0.63 0.38 -0.55 8.28 8.75 1dp5A1 THR 246 HA 0.03 0.22 1.16 -0.75 4.39 5.04 1dp5A1 THR 246 HB -0.03 0.02 0.13 -0.04 4.32 4.40 1dp5A1 THR 246 HG23 -0.11 0.00 -0.24 -0.04 1.22 0.84 1dp5A1 LEU 247 H 0.02 0.65 0.40 -0.55 8.37 8.89 1dp5A1 LEU 247 HA 0.03 0.25 0.83 -0.75 4.35 4.70 1dp5A1 LEU 247 HB2 0.03 0.05 0.03 -0.04 1.64 1.71 1dp5A1 LEU 247 HB3 0.05 0.01 -0.36 -0.04 1.64 1.30 1dp5A1 LEU 247 HG 0.03 -0.02 -0.15 -0.04 1.64 1.45 1dp5A1 LEU 247 HD13 -0.01 -0.02 -0.43 -0.04 0.93 0.43 1dp5A1 LEU 247 HD23 0.09 0.04 -0.19 -0.04 0.89 0.79 1dp5A1 ASP 248 H 0.02 0.26 0.16 -0.55 8.40 8.29 1dp5A1 ASP 248 HA 0.01 0.06 0.64 -0.75 4.63 4.59 1dp5A1 ASP 248 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 1dp5A1 ASP 248 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 1dp5A1 CYS 249 H 0.00 0.24 0.26 -0.55 8.50 8.46 1dp5A1 CYS 249 HA -0.04 0.09 0.28 -0.75 4.58 4.15 1dp5A1 CYS 249 HB2 0.01 0.03 0.12 -0.04 2.97 3.09 1dp5A1 CYS 249 HB3 0.01 0.01 -0.02 -0.04 2.97 2.92 1dp5A1 ASN 250 H 0.01 0.09 -0.36 -0.55 8.53 7.72 1dp5A1 ASN 250 HA 0.02 0.19 0.81 -0.75 4.76 5.03 1dp5A1 ASN 250 HB2 0.02 0.03 0.17 -0.04 2.88 3.07 1dp5A1 ASN 250 HB3 0.02 0.01 0.03 -0.04 2.79 2.81 1dp5A1 ASN 250 HD21 0.02 0.00 -0.00 -0.04 7.03 7.01 1dp5A1 ASN 250 HD22 0.02 0.02 0.03 -0.04 7.74 7.76 1dp5A1 THR 251 H -0.02 0.36 -0.44 -0.55 8.28 7.63 1dp5A1 THR 251 HA 0.00 0.16 0.76 -0.75 4.39 4.56 1dp5A1 THR 251 HB -0.01 0.26 0.10 -0.04 4.32 4.63 1dp5A1 THR 251 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 1dp5A1 ARG 252 H -0.08 0.16 -0.08 -0.55 8.46 7.91 1dp5A1 ARG 252 HA -0.17 0.08 0.31 -0.75 4.34 3.81 1dp5A1 ARG 252 HB2 -0.30 0.11 0.12 -0.04 1.90 1.79 1dp5A1 ARG 252 HB3 -0.95 -0.04 -0.11 -0.04 1.80 0.66 1dp5A1 ARG 252 HG2 -0.38 0.04 -0.07 -0.04 1.67 1.22 1dp5A1 ARG 252 HG3 -0.20 -0.04 0.01 -0.04 1.67 1.41 1dp5A1 ARG 252 HD2 -0.90 -0.03 -0.13 -0.04 3.22 2.12 1dp5A1 ARG 252 HD3 -0.25 -0.03 -0.09 -0.04 3.22 2.81 1dp5A1 ASP 253 H 0.02 0.10 -0.36 -0.55 8.40 7.60 1dp5A1 ASP 253 HA 0.13 0.07 0.41 -0.75 4.63 4.48 1dp5A1 ASP 253 HB2 0.05 0.03 -0.07 -0.04 2.71 2.68 1dp5A1 ASP 253 HB3 0.07 0.01 0.06 -0.04 2.70 2.80 1dp5A1 ASN 254 H 0.01 0.48 -0.44 -0.55 8.53 8.04 1dp5A1 ASN 254 HA 0.03 0.20 0.89 -0.75 4.76 5.12 1dp5A1 ASN 254 HB2 0.02 -0.03 0.20 -0.04 2.88 3.03 1dp5A1 ASN 254 HB3 0.02 -0.02 0.03 -0.04 2.79 2.79 1dp5A1 ASN 254 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 1dp5A1 ASN 254 HD22 0.02 0.01 -0.19 -0.04 7.74 7.54 1dp5A1 LEU 255 H 0.01 0.35 -0.11 -0.55 8.37 8.07 1dp5A1 LEU 255 HA 0.05 0.15 0.81 -0.75 4.35 4.61 1dp5A1 LEU 255 HB2 -0.02 0.02 0.16 -0.04 1.64 1.75 1dp5A1 LEU 255 HB3 0.14 0.04 0.04 -0.04 1.64 1.82 1dp5A1 LEU 255 HG 0.01 0.11 -0.29 -0.04 1.64 1.42 1dp5A1 LEU 255 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 1dp5A1 LEU 255 HD23 0.06 0.02 0.03 -0.04 0.89 0.96 1dp5A1 PRO 256 HA 0.07 0.08 0.50 -0.51 4.44 4.57 1dp5A1 PRO 256 HB2 0.06 -0.03 0.07 -0.04 2.28 2.33 1dp5A1 PRO 256 HB3 0.05 0.01 0.09 -0.04 2.02 2.12 1dp5A1 PRO 256 HG2 0.07 0.02 -0.08 -0.04 2.03 2.00 1dp5A1 PRO 256 HG3 0.03 0.04 -0.04 -0.04 2.03 2.02 1dp5A1 PRO 256 HD2 0.09 0.10 0.19 -0.04 3.68 4.02 1dp5A1 PRO 256 HD3 0.05 0.19 0.18 -0.04 3.65 4.03 1dp5A1 ASP 257 H 0.09 0.07 0.20 -0.55 8.40 8.21 1dp5A1 ASP 257 HA 0.22 0.15 0.80 -0.75 4.63 5.05 1dp5A1 ASP 257 HB2 0.09 -0.05 0.10 -0.04 2.71 2.81 1dp5A1 ASP 257 HB3 0.12 0.06 -0.10 -0.04 2.70 2.74 1dp5A1 LEU 258 H 0.29 0.73 0.41 -0.55 8.37 9.25 1dp5A1 LEU 258 HA -0.02 0.25 0.96 -0.75 4.35 4.78 1dp5A1 LEU 258 HB2 -0.04 -0.00 0.05 -0.04 1.64 1.61 1dp5A1 LEU 258 HB3 0.31 -0.04 0.17 -0.04 1.64 2.04 1dp5A1 LEU 258 HG -0.60 -0.01 -0.18 -0.04 1.64 0.81 1dp5A1 LEU 258 HD13 -0.26 0.06 -0.01 -0.04 0.93 0.68 1dp5A1 LEU 258 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 1dp5A1 ILE 259 H -0.06 0.85 0.39 -0.55 8.25 8.87 1dp5A1 ILE 259 HA 0.16 0.22 1.00 -0.75 4.18 4.81 1dp5A1 ILE 259 HB 0.13 -0.08 0.02 -0.04 1.89 1.93 1dp5A1 ILE 259 HG12 0.08 -0.01 -0.25 -0.04 1.49 1.27 1dp5A1 ILE 259 HG13 0.08 -0.02 -0.48 -0.04 1.21 0.75 1dp5A1 ILE 259 HG23 0.10 -0.01 -0.33 -0.04 0.93 0.65 1dp5A1 ILE 259 HD13 0.05 0.00 -0.20 -0.04 0.88 0.70 1dp5A1 PHE 260 H 0.34 0.88 0.36 -0.55 8.34 9.36 1dp5A1 PHE 260 HA 0.09 0.18 1.03 -0.75 4.62 5.16 1dp5A1 PHE 260 HB2 -0.30 0.04 0.16 -0.04 3.15 3.01 1dp5A1 PHE 260 HB3 -1.04 -0.03 -0.04 -0.04 3.06 1.91 1dp5A1 PHE 260 HD2 -0.02 0.10 -0.07 -0.04 7.28 7.25 1dp5A1 PHE 260 HE2 0.13 -0.00 -0.13 -0.04 7.38 7.33 1dp5A1 PHE 260 HZ 0.11 -0.01 -0.12 -0.04 7.32 7.26 1dp5A1 ASN 261 H 0.24 0.77 0.28 -0.55 8.53 9.28 1dp5A1 ASN 261 HA 0.09 0.43 1.00 -0.75 4.76 5.52 1dp5A1 ASN 261 HB2 0.28 0.02 -0.22 -0.04 2.88 2.92 1dp5A1 ASN 261 HB3 0.22 -0.17 0.14 -0.04 2.79 2.94 1dp5A1 ASN 261 HD21 0.01 0.08 -0.34 -0.04 7.03 6.74 1dp5A1 ASN 261 HD22 0.06 0.01 -0.31 -0.04 7.74 7.46 1dp5A1 PHE 262 H 0.33 0.71 0.23 -0.55 8.34 9.07 1dp5A1 PHE 262 HA 0.23 0.39 1.11 -0.75 4.62 5.60 1dp5A1 PHE 262 HB2 0.35 0.04 0.08 -0.04 3.15 3.58 1dp5A1 PHE 262 HB3 0.11 -0.02 -0.03 -0.04 3.06 3.08 1dp5A1 PHE 262 HD2 -0.18 0.07 -0.17 -0.04 7.28 6.95 1dp5A1 PHE 262 HE2 -0.89 -0.00 -0.14 -0.04 7.38 6.31 1dp5A1 PHE 262 HZ -0.99 -0.02 -0.13 -0.04 7.32 6.15 1dp5A1 ASN 263 H 0.29 0.50 0.29 -0.55 8.53 9.07 1dp5A1 ASN 263 HA 0.16 0.01 0.38 -0.75 4.76 4.55 1dp5A1 ASN 263 HB2 0.40 0.16 -0.08 -0.04 2.88 3.32 1dp5A1 ASN 263 HB3 0.24 0.04 0.30 -0.04 2.79 3.33 1dp5A1 ASN 263 HD21 0.12 0.24 0.10 -0.04 7.03 7.45 1dp5A1 ASN 263 HD22 0.17 0.02 0.14 -0.04 7.74 8.03 1dp5A1 GLY 264 H 0.13 0.01 -0.53 -0.55 8.43 7.49 1dp5A1 GLY 264 HA2 -0.05 -0.03 0.20 -0.51 4.01 3.61 1dp5A1 GLY 264 HA3 -0.22 0.20 0.73 -0.51 4.01 4.20 1dp5A1 TYR 265 H 0.19 0.57 -0.20 -0.55 8.29 8.29 1dp5A1 TYR 265 HA -0.10 0.17 0.95 -0.75 4.56 4.82 1dp5A1 TYR 265 HB2 0.03 0.04 0.02 -0.04 3.06 3.10 1dp5A1 TYR 265 HB3 -0.35 0.01 -0.01 -0.04 2.98 2.59 1dp5A1 TYR 265 HD2 0.08 0.06 -0.02 -0.04 7.15 7.23 1dp5A1 TYR 265 HE2 0.08 0.01 0.03 -0.04 6.85 6.93 1dp5A1 ASN 266 H -0.16 0.15 0.13 -0.55 8.53 8.10 1dp5A1 ASN 266 HA -0.07 0.26 0.77 -0.75 4.76 4.97 1dp5A1 ASN 266 HB2 -0.11 -0.02 0.07 -0.04 2.88 2.78 1dp5A1 ASN 266 HB3 -0.05 0.00 -0.16 -0.04 2.79 2.54 1dp5A1 ASN 266 HD21 -0.24 0.00 -0.17 -0.04 7.03 6.58 1dp5A1 ASN 266 HD22 -0.11 0.00 -0.12 -0.04 7.74 7.48 1dp5A1 PHE 267 H 0.08 0.80 0.40 -0.55 8.34 9.06 1dp5A1 PHE 267 HA -0.01 0.12 0.84 -0.75 4.62 4.81 1dp5A1 PHE 267 HB2 -0.05 -0.04 0.12 -0.04 3.15 3.14 1dp5A1 PHE 267 HB3 -0.42 0.02 -0.03 -0.04 3.06 2.60 1dp5A1 PHE 267 HD2 -0.56 0.01 -0.06 -0.04 7.28 6.62 1dp5A1 PHE 267 HE2 0.03 0.04 -0.08 -0.04 7.38 7.33 1dp5A1 PHE 267 HZ -0.12 0.01 -0.09 -0.04 7.32 7.08 1dp5A1 THR 268 H 0.38 0.20 0.15 -0.55 8.28 8.46 1dp5A1 THR 268 HA 0.35 0.36 1.28 -0.75 4.39 5.62 1dp5A1 THR 268 HB 0.16 -0.02 0.01 -0.04 4.32 4.43 1dp5A1 THR 268 HG23 0.14 0.03 -0.19 -0.04 1.22 1.16 1dp5A1 ILE 269 H 0.33 0.65 0.40 -0.55 8.25 9.08 1dp5A1 ILE 269 HA 0.12 0.16 0.84 -0.75 4.18 4.55 1dp5A1 ILE 269 HB 0.17 -0.00 0.09 -0.04 1.89 2.10 1dp5A1 ILE 269 HG12 0.63 0.02 0.01 -0.04 1.49 2.11 1dp5A1 ILE 269 HG13 0.51 -0.06 -0.06 -0.04 1.21 1.55 1dp5A1 ILE 269 HG23 0.08 0.00 -0.15 -0.04 0.93 0.82 1dp5A1 ILE 269 HD13 0.43 0.00 -0.21 -0.04 0.88 1.06 1dp5A1 GLY 270 H 0.06 0.15 0.17 -0.55 8.43 8.27 1dp5A1 GLY 270 HA2 0.09 0.23 0.83 -0.51 4.01 4.65 1dp5A1 GLY 270 HA3 0.03 0.07 0.36 -0.51 4.01 3.97 1dp5A1 PRO 271 HA -1.96 0.04 0.35 -0.51 4.44 2.35 1dp5A1 PRO 271 HB2 -0.41 -0.05 0.05 -0.04 2.28 1.83 1dp5A1 PRO 271 HB3 -0.24 0.09 0.09 -0.04 2.02 1.92 1dp5A1 PRO 271 HG2 -0.25 -0.08 0.01 -0.04 2.03 1.67 1dp5A1 PRO 271 HG3 -0.10 0.38 0.17 -0.04 2.03 2.44 1dp5A1 PRO 271 HD2 -0.01 0.01 0.18 -0.04 3.68 3.82 1dp5A1 PRO 271 HD3 -0.03 0.36 0.05 -0.04 3.65 3.98 1dp5A1 TYR 272 H -0.08 0.06 -0.48 -0.55 8.29 7.24 1dp5A1 TYR 272 HA -0.10 0.14 0.62 -0.75 4.56 4.46 1dp5A1 TYR 272 HB2 -0.07 -0.03 -0.00 -0.04 3.06 2.92 1dp5A1 TYR 272 HB3 -0.05 0.02 0.07 -0.04 2.98 2.99 1dp5A1 TYR 272 HD2 -0.05 -0.00 -0.02 -0.04 7.15 7.04 1dp5A1 TYR 272 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.71 1dp5A1 ASP 273 H -0.14 0.54 -0.09 -0.55 8.40 8.17 1dp5A1 ASP 273 HA 0.04 0.25 1.07 -0.75 4.63 5.24 1dp5A1 ASP 273 HB2 0.06 -0.08 0.14 -0.04 2.71 2.79 1dp5A1 ASP 273 HB3 0.06 0.24 0.14 -0.04 2.70 3.09 1dp5A1 TYR 274 H -0.23 0.36 0.07 -0.55 8.29 7.94 1dp5A1 TYR 274 HA 0.11 0.17 0.73 -0.75 4.56 4.81 1dp5A1 TYR 274 HB2 0.11 -0.09 0.10 -0.04 3.06 3.14 1dp5A1 TYR 274 HB3 0.17 0.00 -0.05 -0.04 2.98 3.06 1dp5A1 TYR 274 HD2 0.07 -0.01 -0.33 -0.04 7.15 6.83 1dp5A1 TYR 274 HE2 0.02 0.08 -0.05 -0.04 6.85 6.85 1dp5A1 THR 275 H -0.04 0.21 -0.53 -0.55 8.28 7.37 1dp5A1 THR 275 HA 0.11 0.10 0.78 -0.75 4.39 4.62 1dp5A1 THR 275 HB 0.02 -0.07 -0.26 -0.04 4.32 3.97 1dp5A1 THR 275 HG23 0.09 -0.04 -0.20 -0.04 1.22 1.03 1dp5A1 LEU 276 H 0.03 0.67 0.19 -0.55 8.37 8.72 1dp5A1 LEU 276 HA 0.03 0.15 0.90 -0.75 4.35 4.68 1dp5A1 LEU 276 HB2 0.05 0.03 -0.21 -0.04 1.64 1.47 1dp5A1 LEU 276 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 1dp5A1 LEU 276 HG 0.03 -0.01 0.02 -0.04 1.64 1.64 1dp5A1 LEU 276 HD13 0.03 0.00 -0.17 -0.04 0.93 0.75 1dp5A1 LEU 276 HD23 -0.01 0.03 -0.27 -0.04 0.89 0.60 1dp5A1 GLU 277 H 0.02 0.18 0.14 -0.55 8.60 8.40 1dp5A1 GLU 277 HA 0.00 0.35 0.97 -0.75 4.29 4.87 1dp5A1 GLU 277 HB2 0.03 0.01 0.02 -0.04 2.09 2.11 1dp5A1 GLU 277 HB3 0.03 -0.02 0.16 -0.04 1.99 2.12 1dp5A1 GLU 277 HG2 0.02 -0.11 -0.24 -0.04 2.34 1.97 1dp5A1 GLU 277 HG3 0.02 0.06 -0.15 -0.04 2.34 2.22 1dp5A1 VAL 278 H -0.00 0.75 0.33 -0.55 8.24 8.77 1dp5A1 VAL 278 HA -0.02 0.12 0.77 -0.75 4.13 4.25 1dp5A1 VAL 278 HB -0.03 -0.01 -0.09 -0.04 2.12 1.95 1dp5A1 VAL 278 HG13 -0.05 0.03 -0.01 -0.04 0.97 0.89 1dp5A1 VAL 278 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 1dp5A1 SER 279 H -0.01 0.18 0.14 -0.55 8.46 8.23 1dp5A1 SER 279 HA 0.01 0.05 0.35 -0.75 4.49 4.15 1dp5A1 SER 279 HB2 0.01 0.12 -0.04 -0.04 3.95 4.00 1dp5A1 SER 279 HB3 0.02 0.02 0.23 -0.04 3.93 4.16 1dp5A1 GLY 280 H 0.01 0.06 -0.35 -0.55 8.43 7.60 1dp5A1 GLY 280 HA2 0.02 -0.01 0.27 -0.51 4.01 3.78 1dp5A1 GLY 280 HA3 0.02 0.12 0.52 -0.51 4.01 4.16 1dp5A1 SER 281 H 0.01 0.59 -0.37 -0.55 8.46 8.14 1dp5A1 SER 281 HA 0.01 0.13 0.90 -0.75 4.49 4.77 1dp5A1 SER 281 HB2 -0.02 0.08 0.04 -0.04 3.95 4.01 1dp5A1 SER 281 HB3 -0.02 -0.06 0.06 -0.04 3.93 3.88 1dp5A1 CYS 282 H -0.00 0.24 0.22 -0.55 8.50 8.41 1dp5A1 CYS 282 HA -0.00 0.30 0.95 -0.75 4.58 5.07 1dp5A1 CYS 282 HB2 -0.01 0.13 0.07 -0.04 2.97 3.12 1dp5A1 CYS 282 HB3 -0.01 0.02 -0.14 -0.04 2.97 2.80 1dp5A1 ILE 283 H 0.01 0.74 0.28 -0.55 8.25 8.73 1dp5A1 ILE 283 HA 0.02 0.16 0.96 -0.75 4.18 4.57 1dp5A1 ILE 283 HB 0.02 -0.00 0.12 -0.04 1.89 1.98 1dp5A1 ILE 283 HG12 -0.04 -0.02 -0.13 -0.04 1.49 1.26 1dp5A1 ILE 283 HG13 -0.02 -0.04 -0.11 -0.04 1.21 1.00 1dp5A1 ILE 283 HG23 0.03 0.07 -0.10 -0.04 0.93 0.89 1dp5A1 ILE 283 HD13 -0.03 -0.00 -0.07 -0.04 0.88 0.74 1dp5A1 SER 284 H 0.08 0.57 0.28 -0.55 8.46 8.84 1dp5A1 SER 284 HA 0.11 0.09 0.59 -0.75 4.49 4.53 1dp5A1 SER 284 HB2 0.08 0.00 0.01 -0.04 3.95 4.00 1dp5A1 SER 284 HB3 0.08 0.03 0.09 -0.04 3.93 4.08 1dp5A1 ALA 285 H 0.13 0.69 0.31 -0.55 8.40 8.98 1dp5A1 ALA 285 HA 0.07 0.13 0.69 -0.75 4.34 4.48 1dp5A1 ALA 285 HB3 0.11 -0.00 0.03 -0.04 1.41 1.51 1dp5A1 ILE 286 H 0.02 0.06 -0.06 -0.55 8.25 7.72 1dp5A1 ILE 286 HA 0.01 0.24 0.63 -0.75 4.18 4.32 1dp5A1 ILE 286 HB -0.14 -0.02 0.09 -0.04 1.89 1.78 1dp5A1 ILE 286 HG12 -0.02 0.00 0.10 -0.04 1.49 1.54 1dp5A1 ILE 286 HG13 -0.17 0.01 -0.03 -0.04 1.21 0.98 1dp5A1 ILE 286 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1dp5A1 ILE 286 HD13 0.06 0.00 -0.06 -0.04 0.88 0.84 1dp5A1 THR 287 H -0.00 0.57 0.38 -0.55 8.28 8.68 1dp5A1 THR 287 HA -0.09 0.23 0.95 -0.75 4.39 4.72 1dp5A1 THR 287 HB 0.03 -0.13 -0.01 -0.04 4.32 4.17 1dp5A1 THR 287 HG23 0.05 0.04 -0.10 -0.04 1.22 1.17 1dp5A1 PRO 288 HA -0.04 0.14 0.46 -0.51 4.44 4.49 1dp5A1 PRO 288 HB2 0.01 0.02 0.08 -0.04 2.28 2.34 1dp5A1 PRO 288 HB3 -0.02 -0.08 0.13 -0.04 2.02 2.01 1dp5A1 PRO 288 HG2 0.11 0.05 0.07 -0.04 2.03 2.23 1dp5A1 PRO 288 HG3 -0.10 0.02 -0.01 -0.04 2.03 1.90 1dp5A1 PRO 288 HD2 0.07 0.11 0.21 -0.04 3.68 4.03 1dp5A1 PRO 288 HD3 -0.23 0.26 0.22 -0.04 3.65 3.86 1dp5A1 MET 289 H -0.07 0.61 0.26 -0.55 8.47 8.72 1dp5A1 MET 289 HA -0.17 0.06 0.52 -0.75 4.52 4.18 1dp5A1 MET 289 HB2 -0.07 0.12 -0.25 -0.04 2.15 1.90 1dp5A1 MET 289 HB3 -0.17 -0.04 -0.01 -0.04 2.03 1.76 1dp5A1 MET 289 HG2 -1.05 -0.02 -0.25 -0.04 2.63 1.28 1dp5A1 MET 289 HG3 -0.26 0.01 0.05 -0.04 2.56 2.32 1dp5A1 MET 289 HE3 0.05 0.01 -0.05 -0.04 2.10 2.07 1dp5A1 ASP 290 H -0.25 0.24 0.13 -0.55 8.40 7.96 1dp5A1 ASP 290 HA -0.22 0.14 1.04 -0.75 4.63 4.84 1dp5A1 ASP 290 HB2 -0.11 0.04 0.14 -0.04 2.71 2.74 1dp5A1 ASP 290 HB3 -0.08 0.10 -0.02 -0.04 2.70 2.66 1dp5A1 PHE 291 H -0.07 0.15 0.19 -0.55 8.34 8.05 1dp5A1 PHE 291 HA 0.02 0.20 0.81 -0.75 4.62 4.90 1dp5A1 PHE 291 HB2 0.00 -0.08 0.06 -0.04 3.15 3.09 1dp5A1 PHE 291 HB3 0.03 0.07 0.02 -0.04 3.06 3.14 1dp5A1 PHE 291 HD2 0.02 0.03 -0.03 -0.04 7.28 7.26 1dp5A1 PHE 291 HE2 0.02 0.02 -0.15 -0.04 7.38 7.23 1dp5A1 PHE 291 HZ 0.02 -0.02 -0.13 -0.04 7.32 7.15 1dp5A1 PRO 292 HA 0.04 0.04 0.48 -0.51 4.44 4.49 1dp5A1 PRO 292 HB2 0.04 0.22 0.00 -0.04 2.28 2.50 1dp5A1 PRO 292 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 1dp5A1 PRO 292 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 1dp5A1 PRO 292 HG3 0.03 0.03 0.05 -0.04 2.03 2.11 1dp5A1 PRO 292 HD2 0.15 0.09 0.18 -0.04 3.68 4.07 1dp5A1 PRO 292 HD3 0.14 0.17 0.29 -0.04 3.65 4.21 1dp5A1 GLU 293 H 0.02 0.06 0.12 -0.55 8.60 8.26 1dp5A1 GLU 293 HA 0.03 0.28 0.22 -0.75 4.29 4.06 1dp5A1 GLU 293 HB2 0.01 -0.08 0.11 -0.04 2.09 2.09 1dp5A1 GLU 293 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 1dp5A1 GLU 293 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 1dp5A1 GLU 293 HG3 0.01 0.27 0.04 -0.04 2.34 2.62 1dp5A1 PRO 294 HA 0.01 0.07 0.34 -0.51 4.44 4.36 1dp5A1 PRO 294 HB2 -0.00 0.04 -0.06 -0.04 2.28 2.22 1dp5A1 PRO 294 HB3 -0.00 0.02 0.08 -0.04 2.02 2.09 1dp5A1 PRO 294 HG2 -0.01 0.02 0.05 -0.04 2.03 2.06 1dp5A1 PRO 294 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 1dp5A1 PRO 294 HD2 0.01 0.02 0.19 -0.04 3.68 3.86 1dp5A1 PRO 294 HD3 0.01 0.16 0.45 -0.04 3.65 4.23 1dp5A1 VAL 295 H 0.03 0.20 -0.09 -0.55 8.24 7.84 1dp5A1 VAL 295 HA 0.02 0.02 0.34 -0.75 4.13 3.76 1dp5A1 VAL 295 HB 0.08 0.08 0.07 -0.04 2.12 2.31 1dp5A1 VAL 295 HG13 -0.06 -0.03 -0.23 -0.04 0.97 0.61 1dp5A1 VAL 295 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.88 1dp5A1 GLY 296 H 0.12 0.30 -0.41 -0.55 8.43 7.90 1dp5A1 GLY 296 HA2 0.09 -0.05 0.20 -0.51 4.01 3.74 1dp5A1 GLY 296 HA3 0.12 0.23 0.27 -0.51 4.01 4.12 1dp5A1 PRO 297 HA -0.05 -0.08 0.50 -0.51 4.44 4.30 1dp5A1 PRO 297 HB2 -0.96 -0.03 0.07 -0.04 2.28 1.32 1dp5A1 PRO 297 HB3 -0.27 -0.05 0.16 -0.04 2.02 1.81 1dp5A1 PRO 297 HG2 -0.43 0.19 0.26 -0.04 2.03 2.01 1dp5A1 PRO 297 HG3 -0.31 0.02 0.11 -0.04 2.03 1.80 1dp5A1 PRO 297 HD2 -0.06 0.24 0.50 -0.04 3.68 4.32 1dp5A1 PRO 297 HD3 -0.07 -0.04 0.15 -0.04 3.65 3.65 1dp5A1 LEU 298 H 0.12 0.17 0.25 -0.55 8.37 8.37 1dp5A1 LEU 298 HA 0.10 0.27 0.92 -0.75 4.35 4.88 1dp5A1 LEU 298 HB2 0.00 0.25 -0.22 -0.04 1.64 1.64 1dp5A1 LEU 298 HB3 0.14 -0.13 -0.12 -0.04 1.64 1.50 1dp5A1 LEU 298 HG -0.13 0.08 -0.44 -0.04 1.64 1.10 1dp5A1 LEU 298 HD13 -0.14 0.02 -0.27 -0.04 0.93 0.50 1dp5A1 LEU 298 HD23 -0.65 -0.02 -0.18 -0.04 0.89 -0.01 1dp5A1 ALA 299 H 0.12 0.58 0.42 -0.55 8.40 8.97 1dp5A1 ALA 299 HA 0.16 0.18 0.82 -0.75 4.34 4.76 1dp5A1 ALA 299 HB3 0.13 0.02 0.13 -0.04 1.41 1.64 1dp5A1 ILE 300 H 0.06 0.32 0.22 -0.55 8.25 8.30 1dp5A1 ILE 300 HA -0.17 0.13 0.92 -0.75 4.18 4.31 1dp5A1 ILE 300 HB 0.06 -0.07 0.12 -0.04 1.89 1.97 1dp5A1 ILE 300 HG12 -0.33 0.03 -0.13 -0.04 1.49 1.02 1dp5A1 ILE 300 HG13 0.09 0.00 -0.32 -0.04 1.21 0.95 1dp5A1 ILE 300 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 1dp5A1 ILE 300 HD13 -0.04 0.00 -0.10 -0.04 0.88 0.70 1dp5A1 VAL 301 H -0.20 0.74 0.22 -0.55 8.24 8.45 1dp5A1 VAL 301 HA -0.14 0.07 0.92 -0.75 4.13 4.24 1dp5A1 VAL 301 HB -0.45 0.01 0.11 -0.04 2.12 1.75 1dp5A1 VAL 301 HG13 -0.82 0.01 -0.09 -0.04 0.97 0.03 1dp5A1 VAL 301 HG23 -0.33 0.00 -0.25 -0.04 0.95 0.34 1dp5A1 GLY 302 H -0.02 0.36 0.23 -0.55 8.43 8.46 1dp5A1 GLY 302 HA2 -0.04 0.37 0.74 -0.51 4.01 4.56 1dp5A1 GLY 302 HA3 0.01 0.16 0.29 -0.51 4.01 3.96 1dp5A1 ASP 303 H 0.03 0.73 0.49 -0.55 8.40 9.10 1dp5A1 ASP 303 HA -0.03 -0.04 0.27 -0.75 4.63 4.07 1dp5A1 ASP 303 HB2 0.15 0.04 0.08 -0.04 2.71 2.94 1dp5A1 ASP 303 HB3 0.03 -0.01 0.04 -0.04 2.70 2.71 1dp5A1 ALA 304 H 0.09 0.30 -0.29 -0.55 8.40 7.95 1dp5A1 ALA 304 HA 0.09 0.10 0.49 -0.75 4.34 4.27 1dp5A1 ALA 304 HB3 0.13 0.09 0.08 -0.04 1.41 1.66 1dp5A1 PHE 305 H 0.18 0.34 -0.21 -0.55 8.34 8.10 1dp5A1 PHE 305 HA 0.05 0.10 0.56 -0.75 4.62 4.57 1dp5A1 PHE 305 HB2 -0.21 -0.04 -0.05 -0.04 3.15 2.81 1dp5A1 PHE 305 HB3 -0.13 0.13 0.01 -0.04 3.06 3.03 1dp5A1 PHE 305 HD2 -0.33 0.02 -0.26 -0.04 7.28 6.67 1dp5A1 PHE 305 HE2 -0.22 0.03 -0.15 -0.04 7.38 6.99 1dp5A1 PHE 305 HZ -0.66 0.00 -0.12 -0.04 7.32 6.50 1dp5A1 LEU 306 H 0.18 0.44 -0.03 -0.55 8.37 8.41 1dp5A1 LEU 306 HA 0.09 0.12 0.38 -0.75 4.35 4.19 1dp5A1 LEU 306 HB2 -0.04 -0.04 -0.09 -0.04 1.64 1.44 1dp5A1 LEU 306 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.52 1dp5A1 LEU 306 HG 0.11 0.10 -0.15 -0.04 1.64 1.66 1dp5A1 LEU 306 HD13 -0.12 -0.04 -0.25 -0.04 0.93 0.48 1dp5A1 LEU 306 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 1dp5A1 ARG 307 H -0.01 0.42 -0.49 -0.55 8.46 7.83 1dp5A1 ARG 307 HA -0.09 0.01 0.42 -0.75 4.34 3.93 1dp5A1 ARG 307 HB2 0.01 0.17 0.09 -0.04 1.90 2.13 1dp5A1 ARG 307 HB3 -0.02 -0.07 -0.07 -0.04 1.80 1.61 1dp5A1 ARG 307 HG2 0.02 0.06 -0.03 -0.04 1.67 1.68 1dp5A1 ARG 307 HG3 0.03 -0.06 0.02 -0.04 1.67 1.62 1dp5A1 ARG 307 HD2 0.06 0.06 0.09 -0.04 3.22 3.38 1dp5A1 ARG 307 HD3 0.08 -0.21 0.11 -0.04 3.22 3.16 1dp5A1 LYS 308 H -0.16 0.38 -0.33 -0.55 8.42 7.76 1dp5A1 LYS 308 HA -0.19 0.12 0.73 -0.75 4.32 4.22 1dp5A1 LYS 308 HB2 -0.20 -0.07 0.11 -0.04 1.87 1.67 1dp5A1 LYS 308 HB3 -0.42 0.15 0.13 -0.04 1.79 1.61 1dp5A1 LYS 308 HG2 -1.09 -0.04 -0.05 -0.04 1.46 0.23 1dp5A1 LYS 308 HG3 -0.34 -0.03 0.15 -0.04 1.46 1.20 1dp5A1 LYS 308 HD2 -0.13 -0.18 0.18 -0.04 1.69 1.52 1dp5A1 LYS 308 HD3 -0.22 0.15 0.15 -0.04 1.68 1.72 1dp5A1 LYS 308 HE2 -0.39 -0.07 0.08 -0.04 2.99 2.56 1dp5A1 LYS 308 HE3 -0.18 -0.06 0.07 -0.04 2.99 2.79 1dp5A1 TYR 309 H -0.15 0.22 -0.09 -0.55 8.29 7.71 1dp5A1 TYR 309 HA -0.05 0.12 1.25 -0.75 4.56 5.12 1dp5A1 TYR 309 HB2 -0.36 -0.05 0.04 -0.04 3.06 2.65 1dp5A1 TYR 309 HB3 -0.16 0.03 -0.05 -0.04 2.98 2.77 1dp5A1 TYR 309 HD2 -0.68 0.06 -0.24 -0.04 7.15 6.25 1dp5A1 TYR 309 HE2 -0.05 0.03 -0.10 -0.04 6.85 6.69 1dp5A1 TYR 310 H 0.18 0.24 0.23 -0.55 8.29 8.39 1dp5A1 TYR 310 HA 0.06 0.13 0.61 -0.75 4.56 4.61 1dp5A1 TYR 310 HB2 0.11 0.04 0.05 -0.04 3.06 3.22 1dp5A1 TYR 310 HB3 -0.15 -0.07 -0.03 -0.04 2.98 2.70 1dp5A1 TYR 310 HD2 -0.19 -0.03 -0.12 -0.04 7.15 6.77 1dp5A1 TYR 310 HE2 0.03 -0.07 -0.25 -0.04 6.85 6.52 1dp5A1 SER 311 H -0.45 0.41 0.44 -0.55 8.46 8.32 1dp5A1 SER 311 HA -0.43 0.38 1.21 -0.75 4.49 4.89 1dp5A1 SER 311 HB2 -0.68 -0.04 0.03 -0.04 3.95 3.21 1dp5A1 SER 311 HB3 -0.22 0.11 -0.02 -0.04 3.93 3.76 1dp5A1 ILE 312 H -0.63 0.81 0.42 -0.55 8.25 8.30 1dp5A1 ILE 312 HA -0.37 0.18 1.09 -0.75 4.18 4.33 1dp5A1 ILE 312 HB -0.38 -0.07 0.07 -0.04 1.89 1.48 1dp5A1 ILE 312 HG12 -0.16 -0.02 -0.21 -0.04 1.49 1.06 1dp5A1 ILE 312 HG13 -0.44 -0.00 -0.47 -0.04 1.21 0.25 1dp5A1 ILE 312 HG23 0.08 -0.01 -0.26 -0.04 0.93 0.70 1dp5A1 ILE 312 HD13 -0.30 -0.01 -0.24 -0.04 0.88 0.29 1dp5A1 TYR 313 H -0.51 0.86 0.38 -0.55 8.29 8.47 1dp5A1 TYR 313 HA -0.87 0.18 0.96 -0.75 4.56 4.07 1dp5A1 TYR 313 HB2 -2.84 -0.06 0.24 -0.04 3.06 0.36 1dp5A1 TYR 313 HB3 -3.42 0.03 0.07 -0.04 2.98 -0.38 1dp5A1 TYR 313 HD2 -1.28 0.08 -0.03 -0.04 7.15 5.88 1dp5A1 TYR 313 HE2 -0.29 0.08 -0.05 -0.04 6.85 6.55 1dp5A1 ASP 314 H -0.03 0.69 0.22 -0.55 8.40 8.74 1dp5A1 ASP 314 HA 0.03 0.14 0.91 -0.75 4.63 4.95 1dp5A1 ASP 314 HB2 0.08 0.02 -0.07 -0.04 2.71 2.71 1dp5A1 ASP 314 HB3 0.03 0.08 0.16 -0.04 2.70 2.92 1dp5A1 LEU 315 H 0.29 0.38 0.24 -0.55 8.37 8.73 1dp5A1 LEU 315 HA 0.32 0.06 0.47 -0.75 4.35 4.44 1dp5A1 LEU 315 HB2 0.47 0.04 0.09 -0.04 1.64 2.20 1dp5A1 LEU 315 HB3 0.14 0.03 0.05 -0.04 1.64 1.81 1dp5A1 LEU 315 HG -0.04 0.00 -0.02 -0.04 1.64 1.54 1dp5A1 LEU 315 HD13 -0.51 0.00 -0.06 -0.04 0.93 0.32 1dp5A1 LEU 315 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 1dp5A1 GLY 316 H 0.13 0.45 0.16 -0.55 8.43 8.62 1dp5A1 GLY 316 HA2 0.04 0.06 0.35 -0.51 4.01 3.95 1dp5A1 GLY 316 HA3 0.03 0.01 0.28 -0.51 4.01 3.82 1dp5A1 ASN 317 H 0.01 0.03 -0.53 -0.55 8.53 7.49 1dp5A1 ASN 317 HA -0.03 0.25 0.90 -0.75 4.76 5.13 1dp5A1 ASN 317 HB2 -0.19 -0.09 -0.10 -0.04 2.88 2.46 1dp5A1 ASN 317 HB3 -0.23 -0.01 -0.09 -0.04 2.79 2.41 1dp5A1 ASN 317 HD21 -0.17 0.00 -0.02 -0.04 7.03 6.79 1dp5A1 ASN 317 HD22 -0.31 -0.03 -0.08 -0.04 7.74 7.27 1dp5A1 ASN 318 H 0.13 0.45 -0.29 -0.55 8.53 8.27 1dp5A1 ASN 318 HA 0.28 -0.04 0.43 -0.75 4.76 4.67 1dp5A1 ASN 318 HB2 0.07 0.11 -0.07 -0.04 2.88 2.95 1dp5A1 ASN 318 HB3 0.08 -0.09 0.23 -0.04 2.79 2.98 1dp5A1 ASN 318 HD21 0.08 -0.04 -0.04 -0.04 7.03 6.99 1dp5A1 ASN 318 HD22 0.05 -0.00 -0.15 -0.04 7.74 7.59 1dp5A1 ALA 319 H 0.28 0.50 0.09 -0.55 8.40 8.73 1dp5A1 ALA 319 HA 0.22 0.12 0.86 -0.75 4.34 4.78 1dp5A1 ALA 319 HB3 0.13 0.00 -0.30 -0.04 1.41 1.20 1dp5A1 VAL 320 H 0.19 0.82 0.28 -0.55 8.24 8.98 1dp5A1 VAL 320 HA -0.13 0.18 1.07 -0.75 4.13 4.49 1dp5A1 VAL 320 HB -0.08 0.01 0.11 -0.04 2.12 2.13 1dp5A1 VAL 320 HG13 -0.50 0.00 -0.13 -0.04 0.97 0.31 1dp5A1 VAL 320 HG23 0.13 -0.00 -0.07 -0.04 0.95 0.96 1dp5A1 GLY 321 H -0.35 0.74 0.39 -0.55 8.43 8.66 1dp5A1 GLY 321 HA2 -0.59 0.34 1.00 -0.51 4.01 4.24 1dp5A1 GLY 321 HA3 -1.35 -0.06 0.21 -0.51 4.01 2.30 1dp5A1 LEU 322 H -0.46 0.63 0.28 -0.55 8.37 8.27 1dp5A1 LEU 322 HA -0.32 0.38 1.08 -0.75 4.35 4.73 1dp5A1 LEU 322 HB2 -0.43 -0.02 0.07 -0.04 1.64 1.22 1dp5A1 LEU 322 HB3 -0.33 0.05 -0.03 -0.04 1.64 1.28 1dp5A1 LEU 322 HG -0.44 -0.05 -0.25 -0.04 1.64 0.86 1dp5A1 LEU 322 HD13 -1.00 -0.01 -0.11 -0.04 0.93 -0.23 1dp5A1 LEU 322 HD23 -0.25 0.03 -0.09 -0.04 0.89 0.54 1dp5A1 ALA 323 H -0.07 0.67 0.26 -0.55 8.40 8.72 1dp5A1 ALA 323 HA 0.02 0.20 0.80 -0.75 4.34 4.61 1dp5A1 ALA 323 HB3 -0.28 0.00 -0.19 -0.04 1.41 0.89 1dp5A1 LYS 324 H 0.13 0.22 0.21 -0.55 8.42 8.43 1dp5A1 LYS 324 HA -0.10 0.12 0.69 -0.75 4.32 4.28 1dp5A1 LYS 324 HB2 0.04 -0.05 0.18 -0.04 1.87 2.01 1dp5A1 LYS 324 HB3 0.05 0.02 0.22 -0.04 1.79 2.04 1dp5A1 LYS 324 HG2 -0.03 -0.10 0.00 -0.04 1.46 1.30 1dp5A1 LYS 324 HG3 -0.05 0.26 -0.23 -0.04 1.46 1.40 1dp5A1 LYS 324 HD2 -0.33 0.04 0.18 -0.04 1.69 1.53 1dp5A1 LYS 324 HD3 -0.11 -0.10 0.07 -0.04 1.68 1.50 1dp5A1 LYS 324 HE2 -0.17 -0.11 0.10 -0.04 2.99 2.77 1dp5A1 LYS 324 HE3 -0.09 -0.06 0.07 -0.04 2.99 2.87 1dp5A1 ALA 325 H -0.09 0.59 0.48 -0.55 8.40 8.84 1dp5A1 ALA 325 HA 0.13 0.11 0.72 -0.75 4.34 4.54 1dp5A1 ALA 325 HB3 0.19 -0.01 0.03 -0.04 1.41 1.58 1dp5A1 ILE 326 H -0.05 0.59 0.10 -0.55 8.25 8.34 1dp5A1 ILE 326 HA -0.06 0.08 0.18 -0.75 4.18 3.62 1dp5A1 ILE 326 HB -0.20 0.03 -0.22 -0.04 1.89 1.47 1dp5A1 ILE 326 HG12 -0.09 -0.04 0.02 -0.04 1.49 1.35 1dp5A1 ILE 326 HG13 -0.11 -0.01 -0.05 -0.04 1.21 1.00 1dp5A1 ILE 326 HG23 -0.32 0.00 0.05 -0.04 0.93 0.62 1dp5A1 ILE 326 HD13 -0.15 0.04 0.04 -0.04 0.88 0.76