============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 12 0.900 14.857 4.277 34.547 -99.200 -91.000 HIS 29 0.900 8.414 3.313 56.778 -99.200 -91.000 TYR 34 0.840 10.445 2.535 49.868 -99.200 -91.000 TYR 40 0.840 11.018 0.820 36.993 -99.200 -91.000 TYR 50 0.840 24.762 -2.827 38.905 -99.200 -91.000 PHE 57 1.000 14.175 0.840 57.191 -99.200 -91.000 TYR 65 0.840 10.551 -3.804 52.324 -99.200 -91.000 TRP 71 1.040 30.018 -3.388 37.478 -99.200 -91.000 TRP6 71 1.020 28.330 -4.434 36.154 -99.200 -91.000 HIS 85 0.900 14.331 11.046 49.635 -99.200 -91.000 TYR 117 0.840 34.183 2.254 34.660 -99.200 -91.000 HIS 122 0.900 32.131 -3.760 44.863 -99.200 -91.000 PHE 125 1.000 25.866 2.630 41.072 -99.200 -91.000 TRP 127 1.040 17.917 3.627 43.816 -99.200 -91.000 TRP6 127 1.020 19.663 2.158 43.095 -99.200 -91.000 TRP 128 1.040 20.260 6.124 50.967 -99.200 -91.000 TRP6 128 1.020 21.533 4.272 51.749 -99.200 -91.000 PHE 140 1.000 18.551 -1.468 59.808 -99.200 -91.000 TYR 141 0.840 24.842 0.684 53.912 -99.200 -91.000 TYR 156 0.840 25.779 8.432 50.022 -99.200 -91.000 PHE 159 1.000 24.319 11.998 42.576 -99.200 -91.000 TYR 169 0.840 21.730 23.991 36.838 -99.200 -91.000 PHE 170 1.000 21.406 26.244 44.939 -99.200 -91.000 TYR 172 0.840 25.023 17.544 48.895 -99.200 -91.000 PHE 182 1.000 29.192 15.613 42.117 -99.200 -91.000 TYR 185 0.840 29.302 17.237 33.119 -99.200 -91.000 PHE 186 1.000 26.784 21.114 37.148 -99.200 -91.000 HIS 202 0.900 24.458 15.189 52.756 -99.200 -91.000 PHE 205 1.000 26.612 6.537 53.772 -99.200 -91.000 PHE 216 1.000 18.594 21.456 47.339 -99.200 -91.000 TYR 221 0.840 16.025 28.175 52.206 -99.200 -91.000 TRP 231 1.040 22.423 29.051 37.993 -99.200 -91.000 TRP6 231 1.020 22.257 29.262 40.355 -99.200 -91.000 PHE 239 1.000 16.236 28.214 44.511 -99.200 -91.000 TYR 243 0.840 10.357 20.580 50.126 -99.200 -91.000 HIS 244 0.900 8.484 17.623 51.896 -99.200 -91.000 HIS 267 0.900 33.279 14.324 34.293 -99.200 -91.000 TRP 270 1.040 32.974 5.698 33.381 -99.200 -91.000 TRP6 270 1.020 30.651 5.159 33.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f2pA1 ALA 1 HA -1.83 -0.03 0.13 -0.75 4.34 1.85 1f2pA1 ALA 1 HB3 -0.45 -0.02 -0.10 -0.04 1.41 0.79 1f2pA1 PRO 2 HA -0.30 0.06 0.54 -0.51 4.44 4.24 1f2pA1 PRO 2 HB2 -0.24 0.07 -0.05 -0.04 2.28 2.01 1f2pA1 PRO 2 HB3 -0.31 0.04 0.04 -0.04 2.02 1.75 1f2pA1 PRO 2 HG2 -0.55 -0.05 -0.11 -0.04 2.03 1.28 1f2pA1 PRO 2 HG3 -0.54 0.08 -0.06 -0.04 2.03 1.47 1f2pA1 PRO 2 HD2 -2.45 0.08 0.09 -0.04 3.68 1.36 1f2pA1 PRO 2 HD3 -1.70 0.15 0.04 -0.04 3.65 2.10 1f2pA1 ASP 3 H -0.15 0.11 0.12 -0.55 8.40 7.93 1f2pA1 ASP 3 HA -0.11 0.10 0.56 -0.75 4.63 4.43 1f2pA1 ASP 3 HB2 -0.07 0.06 0.07 -0.04 2.71 2.73 1f2pA1 ASP 3 HB3 -0.08 -0.04 0.10 -0.04 2.70 2.64 1f2pA1 ILE 4 H -0.09 0.13 0.05 -0.55 8.25 7.79 1f2pA1 ILE 4 HA -0.07 0.20 0.54 -0.75 4.18 4.09 1f2pA1 ILE 4 HB -0.06 -0.08 -0.09 -0.04 1.89 1.61 1f2pA1 ILE 4 HG12 -0.12 0.07 -0.10 -0.04 1.49 1.31 1f2pA1 ILE 4 HG13 -0.08 0.08 -0.14 -0.04 1.21 1.03 1f2pA1 ILE 4 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.58 1f2pA1 ILE 4 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.61 1f2pA1 PRO 5 HA -0.03 0.07 0.43 -0.51 4.44 4.39 1f2pA1 PRO 5 HB2 -0.04 -0.20 0.11 -0.04 2.28 2.11 1f2pA1 PRO 5 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1f2pA1 PRO 5 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 1f2pA1 PRO 5 HG3 -0.04 0.13 0.06 -0.04 2.03 2.13 1f2pA1 PRO 5 HD2 -0.03 0.04 0.14 -0.04 3.68 3.79 1f2pA1 PRO 5 HD3 -0.05 0.35 0.27 -0.04 3.65 4.18 1f2pA1 LEU 6 H -0.02 0.23 0.21 -0.55 8.37 8.25 1f2pA1 LEU 6 HA -0.02 0.09 0.30 -0.75 4.35 3.97 1f2pA1 LEU 6 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 1f2pA1 LEU 6 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 1f2pA1 LEU 6 HG -0.01 -0.05 -0.26 -0.04 1.64 1.29 1f2pA1 LEU 6 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1f2pA1 LEU 6 HD23 0.00 0.01 -0.03 -0.04 0.89 0.82 1f2pA1 ALA 7 H -0.03 0.13 -0.20 -0.55 8.40 7.76 1f2pA1 ALA 7 HA -0.03 0.04 0.30 -0.75 4.34 3.89 1f2pA1 ALA 7 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1f2pA1 ASN 8 H -0.06 0.23 -0.36 -0.55 8.53 7.80 1f2pA1 ASN 8 HA -0.15 0.06 0.41 -0.75 4.76 4.33 1f2pA1 ASN 8 HB2 -0.06 0.18 0.08 -0.04 2.88 3.04 1f2pA1 ASN 8 HB3 -0.11 0.02 -0.03 -0.04 2.79 2.63 1f2pA1 ASN 8 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.99 1f2pA1 ASN 8 HD22 -0.02 0.06 0.00 -0.04 7.74 7.74 1f2pA1 VAL 9 H -0.05 0.38 -0.18 -0.55 8.24 7.84 1f2pA1 VAL 9 HA 0.07 0.07 0.39 -0.75 4.13 3.91 1f2pA1 VAL 9 HB -0.00 0.08 0.08 -0.04 2.12 2.23 1f2pA1 VAL 9 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 1f2pA1 VAL 9 HG23 0.01 0.06 -0.11 -0.04 0.95 0.88 1f2pA1 LYS 10 H -0.04 0.59 -0.08 -0.55 8.42 8.34 1f2pA1 LYS 10 HA -0.01 -0.03 0.30 -0.75 4.32 3.83 1f2pA1 LYS 10 HB2 -0.04 0.13 0.08 -0.04 1.87 2.01 1f2pA1 LYS 10 HB3 -0.02 -0.04 -0.00 -0.04 1.79 1.68 1f2pA1 LYS 10 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 1f2pA1 LYS 10 HG3 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1f2pA1 LYS 10 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 1f2pA1 LYS 10 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.55 1f2pA1 LYS 10 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1f2pA1 LYS 10 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 1f2pA1 ALA 11 H -0.11 0.46 -0.38 -0.55 8.40 7.82 1f2pA1 ALA 11 HA -0.06 -0.02 0.40 -0.75 4.34 3.89 1f2pA1 ALA 11 HB3 -0.14 0.05 0.08 -0.04 1.41 1.36 1f2pA1 HIS 12 H -0.20 0.47 -0.20 -0.55 8.41 7.94 1f2pA1 HIS 12 HA 0.02 0.05 0.52 -0.75 4.63 4.45 1f2pA1 HIS 12 HB2 0.03 0.12 0.15 -0.04 3.26 3.53 1f2pA1 HIS 12 HB3 0.09 -0.07 0.03 -0.04 3.20 3.21 1f2pA1 HIS 12 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 1f2pA1 HIS 12 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 1f2pA1 LEU 13 H 0.04 0.42 -0.18 -0.55 8.37 8.10 1f2pA1 LEU 13 HA 0.01 0.00 0.39 -0.75 4.35 3.99 1f2pA1 LEU 13 HB2 0.00 0.16 0.11 -0.04 1.64 1.87 1f2pA1 LEU 13 HB3 0.01 -0.10 -0.05 -0.04 1.64 1.46 1f2pA1 LEU 13 HG 0.05 0.19 -0.07 -0.04 1.64 1.76 1f2pA1 LEU 13 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.75 1f2pA1 LEU 13 HD23 0.05 -0.01 -0.26 -0.04 0.89 0.63 1f2pA1 THR 14 H -0.03 0.60 -0.09 -0.55 8.28 8.21 1f2pA1 THR 14 HA -0.04 -0.05 0.43 -0.75 4.39 3.97 1f2pA1 THR 14 HB -0.05 0.17 0.14 -0.04 4.32 4.53 1f2pA1 THR 14 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.04 1f2pA1 GLN 15 H -0.12 0.52 -0.20 -0.55 8.47 8.11 1f2pA1 GLN 15 HA -0.18 -0.00 0.44 -0.75 4.36 3.86 1f2pA1 GLN 15 HB2 -0.61 0.15 0.17 -0.04 2.15 1.81 1f2pA1 GLN 15 HB3 -0.83 -0.04 0.02 -0.04 2.02 1.13 1f2pA1 GLN 15 HG2 -0.12 0.17 0.10 -0.04 2.40 2.51 1f2pA1 GLN 15 HG3 -0.18 -0.00 0.02 -0.04 2.39 2.19 1f2pA1 GLN 15 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 1f2pA1 GLN 15 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.60 1f2pA1 LEU 16 H -0.15 0.51 -0.15 -0.55 8.37 8.03 1f2pA1 LEU 16 HA -0.13 0.04 0.48 -0.75 4.35 3.98 1f2pA1 LEU 16 HB2 -0.03 0.05 0.13 -0.04 1.64 1.76 1f2pA1 LEU 16 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 1f2pA1 LEU 16 HG -0.09 0.18 0.04 -0.04 1.64 1.73 1f2pA1 LEU 16 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 1f2pA1 LEU 16 HD23 -0.06 -0.00 0.02 -0.04 0.89 0.81 1f2pA1 SER 17 H -0.05 0.62 -0.15 -0.55 8.46 8.33 1f2pA1 SER 17 HA -0.01 -0.04 0.39 -0.75 4.49 4.08 1f2pA1 SER 17 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.93 1f2pA1 SER 17 HB3 -0.03 0.23 0.21 -0.04 3.93 4.30 1f2pA1 THR 18 H -0.06 0.58 -0.11 -0.55 8.28 8.13 1f2pA1 THR 18 HA -0.03 -0.02 0.44 -0.75 4.39 4.02 1f2pA1 THR 18 HB -0.08 0.13 0.14 -0.04 4.32 4.48 1f2pA1 THR 18 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 1f2pA1 ILE 19 H -0.08 0.49 -0.26 -0.55 8.25 7.85 1f2pA1 ILE 19 HA -0.04 -0.00 0.34 -0.75 4.18 3.72 1f2pA1 ILE 19 HB -0.07 0.10 0.17 -0.04 1.89 2.05 1f2pA1 ILE 19 HG12 -0.07 -0.06 -0.03 -0.04 1.49 1.29 1f2pA1 ILE 19 HG13 -0.12 0.10 0.05 -0.04 1.21 1.20 1f2pA1 ILE 19 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.69 1f2pA1 ILE 19 HD13 -0.14 -0.02 -0.15 -0.04 0.88 0.52 1f2pA1 ALA 20 H -0.02 0.58 -0.16 -0.55 8.40 8.25 1f2pA1 ALA 20 HA 0.01 0.19 0.29 -0.75 4.34 4.08 1f2pA1 ALA 20 HB3 0.01 0.02 -0.17 -0.04 1.41 1.23 1f2pA1 ALA 21 H -0.01 0.56 -0.16 -0.55 8.40 8.24 1f2pA1 ALA 21 HA -0.00 -0.04 0.41 -0.75 4.34 3.96 1f2pA1 ALA 21 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1f2pA1 ASN 22 H -0.01 0.58 -0.22 -0.55 8.53 8.33 1f2pA1 ASN 22 HA -0.01 0.04 0.55 -0.75 4.76 4.58 1f2pA1 ASN 22 HB2 -0.02 0.11 0.05 -0.04 2.88 2.98 1f2pA1 ASN 22 HB3 -0.01 -0.07 0.11 -0.04 2.79 2.77 1f2pA1 ASN 22 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.86 1f2pA1 ASN 22 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.59 1f2pA1 ASN 23 H -0.00 0.38 -0.51 -0.55 8.53 7.85 1f2pA1 ASN 23 HA 0.00 0.17 0.87 -0.75 4.76 5.05 1f2pA1 ASN 23 HB2 0.01 0.16 0.16 -0.04 2.88 3.16 1f2pA1 ASN 23 HB3 0.01 -0.23 0.15 -0.04 2.79 2.68 1f2pA1 ASN 23 HD21 -0.02 -0.06 -0.13 -0.04 7.03 6.78 1f2pA1 ASN 23 HD22 -0.01 0.45 -0.04 -0.04 7.74 8.10 1f2pA1 GLY 24 H 0.00 0.23 -0.12 -0.55 8.43 8.00 1f2pA1 GLY 24 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1f2pA1 GLY 24 HA3 0.01 0.03 0.32 -0.51 4.01 3.85 1f2pA1 GLY 25 H 0.01 0.47 -0.15 -0.55 8.43 8.21 1f2pA1 GLY 25 HA2 0.01 -0.06 0.06 -0.51 4.01 3.51 1f2pA1 GLY 25 HA3 0.01 0.08 0.48 -0.51 4.01 4.08 1f2pA1 ASN 26 H 0.02 0.38 -0.11 -0.55 8.53 8.27 1f2pA1 ASN 26 HA 0.04 0.24 0.40 -0.75 4.76 4.69 1f2pA1 ASN 26 HB2 0.04 -0.06 0.08 -0.04 2.88 2.90 1f2pA1 ASN 26 HB3 0.03 0.22 -0.30 -0.04 2.79 2.70 1f2pA1 ASN 26 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 1f2pA1 ASN 26 HD22 0.02 0.21 -0.13 -0.04 7.74 7.80 1f2pA1 ARG 27 H 0.08 0.24 -0.02 -0.55 8.46 8.21 1f2pA1 ARG 27 HA 0.10 0.02 0.36 -0.75 4.34 4.07 1f2pA1 ARG 27 HB2 0.13 -0.03 0.06 -0.04 1.90 2.02 1f2pA1 ARG 27 HB3 0.15 0.06 0.06 -0.04 1.80 2.03 1f2pA1 ARG 27 HG2 0.04 0.10 -0.16 -0.04 1.67 1.60 1f2pA1 ARG 27 HG3 0.05 -0.10 -0.43 -0.04 1.67 1.15 1f2pA1 ARG 27 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 1f2pA1 ARG 27 HD3 0.01 0.13 -0.02 -0.04 3.22 3.30 1f2pA1 ALA 28 H 0.09 0.17 -0.15 -0.55 8.40 7.97 1f2pA1 ALA 28 HA 0.10 0.10 0.70 -0.75 4.34 4.48 1f2pA1 ALA 28 HB3 0.05 0.03 -0.11 -0.04 1.41 1.34 1f2pA1 HIS 29 H 0.09 0.07 0.20 -0.55 8.41 8.23 1f2pA1 HIS 29 HA -0.12 -0.01 0.50 -0.75 4.63 4.25 1f2pA1 HIS 29 HB2 -0.09 -0.23 0.20 -0.04 3.26 3.10 1f2pA1 HIS 29 HB3 -0.03 0.04 0.13 -0.04 3.20 3.30 1f2pA1 HIS 29 HD2 -0.00 0.03 -0.17 -0.04 6.97 6.79 1f2pA1 HIS 29 HE1 -0.14 0.02 -0.30 -0.04 7.75 7.29 1f2pA1 GLY 30 H -0.41 0.13 0.20 -0.55 8.43 7.81 1f2pA1 GLY 30 HA2 -0.29 0.05 0.35 -0.51 4.01 3.60 1f2pA1 GLY 30 HA3 -0.29 0.13 0.49 -0.51 4.01 3.83 1f2pA1 ARG 31 H 0.00 0.38 -0.20 -0.55 8.46 8.09 1f2pA1 ARG 31 HA 0.00 0.25 0.84 -0.75 4.34 4.68 1f2pA1 ARG 31 HB2 0.05 -0.14 -0.02 -0.04 1.90 1.74 1f2pA1 ARG 31 HB3 0.02 0.08 0.06 -0.04 1.80 1.93 1f2pA1 ARG 31 HG2 -0.00 0.08 -0.47 -0.04 1.67 1.23 1f2pA1 ARG 31 HG3 0.03 -0.14 -0.13 -0.04 1.67 1.39 1f2pA1 ARG 31 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1f2pA1 ARG 31 HD3 -0.00 0.10 -0.08 -0.04 3.22 3.20 1f2pA1 PRO 32 HA 0.03 -0.00 0.39 -0.51 4.44 4.34 1f2pA1 PRO 32 HB2 0.00 0.08 0.03 -0.04 2.28 2.34 1f2pA1 PRO 32 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 1f2pA1 PRO 32 HG2 0.01 0.09 0.09 -0.04 2.03 2.18 1f2pA1 PRO 32 HG3 0.00 0.08 0.08 -0.04 2.03 2.16 1f2pA1 PRO 32 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 1f2pA1 PRO 32 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 1f2pA1 GLY 33 H 0.04 0.18 -0.28 -0.55 8.43 7.83 1f2pA1 GLY 33 HA2 0.00 0.10 0.39 -0.51 4.01 4.00 1f2pA1 GLY 33 HA3 0.04 0.35 0.39 -0.51 4.01 4.27 1f2pA1 TYR 34 H 0.16 0.44 -0.26 -0.55 8.29 8.08 1f2pA1 TYR 34 HA 0.05 0.18 0.50 -0.75 4.56 4.54 1f2pA1 TYR 34 HB2 0.08 0.06 -0.39 -0.04 3.06 2.77 1f2pA1 TYR 34 HB3 0.07 0.04 0.06 -0.04 2.98 3.10 1f2pA1 TYR 34 HD2 0.17 0.16 -0.05 -0.04 7.15 7.38 1f2pA1 TYR 34 HE2 0.25 -0.05 -0.16 -0.04 6.85 6.85 1f2pA1 LYS 35 H 0.07 0.25 -0.04 -0.55 8.42 8.14 1f2pA1 LYS 35 HA -0.35 0.00 0.31 -0.75 4.32 3.52 1f2pA1 LYS 35 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 1f2pA1 LYS 35 HB3 -0.06 0.10 0.05 -0.04 1.79 1.84 1f2pA1 LYS 35 HG2 -0.18 0.03 -0.05 -0.04 1.46 1.23 1f2pA1 LYS 35 HG3 -0.19 0.03 -0.15 -0.04 1.46 1.10 1f2pA1 LYS 35 HD2 -0.48 -0.08 0.03 -0.04 1.69 1.12 1f2pA1 LYS 35 HD3 -1.19 -0.03 -0.04 -0.04 1.68 0.38 1f2pA1 LYS 35 HE2 -0.62 -0.00 -0.07 -0.04 2.99 2.26 1f2pA1 LYS 35 HE3 -0.56 0.02 -0.06 -0.04 2.99 2.35 1f2pA1 ALA 36 H -0.08 0.47 -0.34 -0.55 8.40 7.90 1f2pA1 ALA 36 HA -0.09 0.01 0.39 -0.75 4.34 3.90 1f2pA1 ALA 36 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 1f2pA1 SER 37 H -0.14 0.40 -0.30 -0.55 8.46 7.87 1f2pA1 SER 37 HA -0.07 0.02 0.48 -0.75 4.49 4.16 1f2pA1 SER 37 HB2 -0.23 0.11 0.23 -0.04 3.95 4.01 1f2pA1 SER 37 HB3 -0.07 -0.08 0.08 -0.04 3.93 3.81 1f2pA1 VAL 38 H -0.39 0.49 -0.09 -0.55 8.24 7.69 1f2pA1 VAL 38 HA -0.27 -0.02 0.36 -0.75 4.13 3.45 1f2pA1 VAL 38 HB -0.37 0.16 0.12 -0.04 2.12 1.99 1f2pA1 VAL 38 HG13 -0.20 -0.01 -0.19 -0.04 0.97 0.53 1f2pA1 VAL 38 HG23 -0.53 0.01 -0.09 -0.04 0.95 0.30 1f2pA1 ASP 39 H -0.19 0.53 -0.20 -0.55 8.40 8.00 1f2pA1 ASP 39 HA -0.16 0.00 0.31 -0.75 4.63 4.04 1f2pA1 ASP 39 HB2 -0.09 0.12 0.09 -0.04 2.71 2.80 1f2pA1 ASP 39 HB3 -0.09 -0.03 -0.02 -0.04 2.70 2.52 1f2pA1 TYR 40 H -0.02 0.41 -0.27 -0.55 8.29 7.87 1f2pA1 TYR 40 HA -0.12 0.03 0.41 -0.75 4.56 4.12 1f2pA1 TYR 40 HB2 -0.10 0.03 0.10 -0.04 3.06 3.04 1f2pA1 TYR 40 HB3 -0.15 0.13 0.17 -0.04 2.98 3.09 1f2pA1 TYR 40 HD2 -0.12 0.01 -0.04 -0.04 7.15 6.96 1f2pA1 TYR 40 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.70 1f2pA1 VAL 41 H -0.20 0.48 -0.08 -0.55 8.24 7.89 1f2pA1 VAL 41 HA -0.65 0.02 0.38 -0.75 4.13 3.13 1f2pA1 VAL 41 HB -0.56 0.07 0.13 -0.04 2.12 1.72 1f2pA1 VAL 41 HG13 -1.49 -0.02 -0.11 -0.04 0.97 -0.68 1f2pA1 VAL 41 HG23 -0.32 0.03 0.02 -0.04 0.95 0.64 1f2pA1 LYS 42 H -0.32 0.63 -0.11 -0.55 8.42 8.06 1f2pA1 LYS 42 HA -0.29 -0.00 0.29 -0.75 4.32 3.57 1f2pA1 LYS 42 HB2 -0.19 0.00 0.04 -0.04 1.87 1.69 1f2pA1 LYS 42 HB3 -0.17 0.09 0.05 -0.04 1.79 1.72 1f2pA1 LYS 42 HG2 -0.09 -0.00 -0.14 -0.04 1.46 1.19 1f2pA1 LYS 42 HG3 -0.08 -0.03 -0.04 -0.04 1.46 1.26 1f2pA1 LYS 42 HD2 -0.08 -0.04 -0.11 -0.04 1.69 1.43 1f2pA1 LYS 42 HD3 -0.08 0.02 -0.09 -0.04 1.68 1.49 1f2pA1 LYS 42 HE2 0.00 -0.03 -0.18 -0.04 2.99 2.75 1f2pA1 LYS 42 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1f2pA1 ALA 43 H -0.24 0.46 -0.31 -0.55 8.40 7.76 1f2pA1 ALA 43 HA -0.11 0.02 0.39 -0.75 4.34 3.88 1f2pA1 ALA 43 HB3 -0.15 0.03 0.09 -0.04 1.41 1.34 1f2pA1 LYS 44 H -0.38 0.39 -0.18 -0.55 8.42 7.70 1f2pA1 LYS 44 HA -0.17 0.04 0.45 -0.75 4.32 3.89 1f2pA1 LYS 44 HB2 -0.41 0.08 0.11 -0.04 1.87 1.60 1f2pA1 LYS 44 HB3 -0.22 -0.03 -0.01 -0.04 1.79 1.48 1f2pA1 LYS 44 HG2 -0.68 0.24 0.10 -0.04 1.46 1.08 1f2pA1 LYS 44 HG3 -0.58 -0.07 -0.00 -0.04 1.46 0.76 1f2pA1 LYS 44 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.53 1f2pA1 LYS 44 HD3 -0.19 -0.00 -0.04 -0.04 1.68 1.41 1f2pA1 LYS 44 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.79 1f2pA1 LYS 44 HE3 -0.35 -0.02 -0.03 -0.04 2.99 2.55 1f2pA1 LEU 45 H -0.29 0.44 -0.12 -0.55 8.37 7.86 1f2pA1 LEU 45 HA -0.08 0.05 0.42 -0.75 4.35 3.99 1f2pA1 LEU 45 HB2 -0.19 0.07 0.04 -0.04 1.64 1.52 1f2pA1 LEU 45 HB3 -0.17 -0.04 -0.07 -0.04 1.64 1.32 1f2pA1 LEU 45 HG -0.49 0.07 0.01 -0.04 1.64 1.20 1f2pA1 LEU 45 HD13 -0.66 -0.03 -0.18 -0.04 0.93 0.02 1f2pA1 LEU 45 HD23 -0.59 -0.00 -0.08 -0.04 0.89 0.18 1f2pA1 ASP 46 H -0.06 0.57 -0.12 -0.55 8.40 8.24 1f2pA1 ASP 46 HA 0.08 0.15 0.43 -0.75 4.63 4.54 1f2pA1 ASP 46 HB2 -0.03 0.06 0.15 -0.04 2.71 2.84 1f2pA1 ASP 46 HB3 0.01 -0.03 -0.00 -0.04 2.70 2.64 1f2pA1 ALA 47 H -0.02 0.41 -0.24 -0.55 8.40 8.00 1f2pA1 ALA 47 HA 0.02 0.02 0.46 -0.75 4.34 4.10 1f2pA1 ALA 47 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1f2pA1 ALA 48 H 0.09 0.26 -0.33 -0.55 8.40 7.88 1f2pA1 ALA 48 HA 0.12 0.09 0.63 -0.75 4.34 4.42 1f2pA1 ALA 48 HB3 0.18 -0.02 0.11 -0.04 1.41 1.64 1f2pA1 GLY 49 H 0.17 0.34 -0.34 -0.55 8.43 8.06 1f2pA1 GLY 49 HA2 0.08 -0.01 0.29 -0.51 4.01 3.86 1f2pA1 GLY 49 HA3 0.17 0.19 0.94 -0.51 4.01 4.80 1f2pA1 TYR 50 H 0.46 0.27 -0.01 -0.55 8.29 8.47 1f2pA1 TYR 50 HA 0.30 0.19 0.61 -0.75 4.56 4.91 1f2pA1 TYR 50 HB2 0.13 -0.03 -0.16 -0.04 3.06 2.96 1f2pA1 TYR 50 HB3 0.19 -0.07 -0.24 -0.04 2.98 2.82 1f2pA1 TYR 50 HD2 0.25 0.01 -0.37 -0.04 7.15 7.00 1f2pA1 TYR 50 HE2 0.10 0.05 -0.13 -0.04 6.85 6.82 1f2pA1 THR 51 H 0.24 0.69 0.30 -0.55 8.28 8.96 1f2pA1 THR 51 HA 0.10 0.09 0.72 -0.75 4.39 4.55 1f2pA1 THR 51 HB 0.14 0.01 0.27 -0.04 4.32 4.70 1f2pA1 THR 51 HG23 0.08 -0.02 -0.07 -0.04 1.22 1.17 1f2pA1 THR 52 H 0.10 0.18 0.11 -0.55 8.28 8.13 1f2pA1 THR 52 HA 0.16 0.30 1.13 -0.75 4.39 5.22 1f2pA1 THR 52 HB 0.05 -0.02 0.01 -0.04 4.32 4.32 1f2pA1 THR 52 HG23 0.07 0.02 -0.19 -0.04 1.22 1.08 1f2pA1 THR 53 H 0.13 0.63 0.38 -0.55 8.28 8.88 1f2pA1 THR 53 HA 0.10 0.18 0.90 -0.75 4.39 4.82 1f2pA1 THR 53 HB 0.18 -0.08 0.04 -0.04 4.32 4.42 1f2pA1 THR 53 HG23 0.15 -0.00 -0.18 -0.04 1.22 1.15 1f2pA1 LEU 54 H 0.11 0.23 0.12 -0.55 8.37 8.28 1f2pA1 LEU 54 HA 0.15 0.19 0.97 -0.75 4.35 4.91 1f2pA1 LEU 54 HB2 0.09 0.01 0.17 -0.04 1.64 1.86 1f2pA1 LEU 54 HB3 0.16 -0.02 -0.02 -0.04 1.64 1.72 1f2pA1 LEU 54 HG 0.02 0.00 -0.12 -0.04 1.64 1.50 1f2pA1 LEU 54 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 1f2pA1 LEU 54 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1f2pA1 GLN 55 H 0.25 0.60 0.23 -0.55 8.47 9.00 1f2pA1 GLN 55 HA 0.23 0.13 0.75 -0.75 4.36 4.72 1f2pA1 GLN 55 HB2 0.34 0.04 -0.04 -0.04 2.15 2.45 1f2pA1 GLN 55 HB3 0.40 -0.12 0.14 -0.04 2.02 2.40 1f2pA1 GLN 55 HG2 0.46 -0.01 -0.31 -0.04 2.40 2.49 1f2pA1 GLN 55 HG3 0.42 0.06 -0.05 -0.04 2.39 2.79 1f2pA1 GLN 55 HE21 0.27 0.06 -0.11 -0.04 6.97 7.14 1f2pA1 GLN 55 HE22 0.34 0.04 -0.09 -0.04 7.69 7.93 1f2pA1 GLN 56 H 0.13 0.20 0.16 -0.55 8.47 8.41 1f2pA1 GLN 56 HA -0.22 0.23 0.91 -0.75 4.36 4.52 1f2pA1 GLN 56 HB2 0.04 -0.00 0.02 -0.04 2.15 2.17 1f2pA1 GLN 56 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 1f2pA1 GLN 56 HG2 -0.21 -0.01 -0.11 -0.04 2.40 2.03 1f2pA1 GLN 56 HG3 -0.49 0.09 0.10 -0.04 2.39 2.05 1f2pA1 GLN 56 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 1f2pA1 GLN 56 HE22 -0.08 -0.02 -0.09 -0.04 7.69 7.46 1f2pA1 PHE 57 H -0.69 0.53 0.31 -0.55 8.34 7.94 1f2pA1 PHE 57 HA -0.36 0.17 0.52 -0.75 4.62 4.19 1f2pA1 PHE 57 HB2 -0.61 0.01 0.04 -0.04 3.15 2.55 1f2pA1 PHE 57 HB3 -1.84 0.14 -0.14 -0.04 3.06 1.18 1f2pA1 PHE 57 HD2 -0.28 0.11 -0.46 -0.04 7.28 6.61 1f2pA1 PHE 57 HE2 -0.05 -0.03 -0.30 -0.04 7.38 6.96 1f2pA1 PHE 57 HZ -0.02 -0.20 -0.34 -0.04 7.32 6.72 1f2pA1 THR 58 H 0.09 0.26 0.12 -0.55 8.28 8.20 1f2pA1 THR 58 HA -0.01 0.27 0.95 -0.75 4.39 4.84 1f2pA1 THR 58 HB 0.04 0.01 0.05 -0.04 4.32 4.38 1f2pA1 THR 58 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.90 1f2pA1 SER 59 H 0.16 0.71 0.16 -0.55 8.46 8.94 1f2pA1 SER 59 HA 0.06 0.13 0.70 -0.75 4.49 4.63 1f2pA1 SER 59 HB2 0.12 0.03 -0.25 -0.04 3.95 3.81 1f2pA1 SER 59 HB3 -0.09 -0.05 -0.01 -0.04 3.93 3.75 1f2pA1 GLY 60 H 0.04 0.20 0.10 -0.55 8.43 8.23 1f2pA1 GLY 60 HA2 0.03 0.07 0.33 -0.51 4.01 3.93 1f2pA1 GLY 60 HA3 0.07 0.10 0.41 -0.51 4.01 4.08 1f2pA1 GLY 61 H 0.04 0.03 -0.21 -0.55 8.43 7.75 1f2pA1 GLY 61 HA2 0.02 0.00 0.21 -0.51 4.01 3.73 1f2pA1 GLY 61 HA3 0.02 0.11 0.38 -0.51 4.01 4.00 1f2pA1 ALA 62 H 0.08 0.25 -0.55 -0.55 8.40 7.64 1f2pA1 ALA 62 HA -0.04 0.18 0.90 -0.75 4.34 4.63 1f2pA1 ALA 62 HB3 -0.09 0.03 -0.02 -0.04 1.41 1.29 1f2pA1 THR 63 H -0.11 0.17 0.15 -0.55 8.28 7.94 1f2pA1 THR 63 HA -0.21 0.17 0.67 -0.75 4.39 4.26 1f2pA1 THR 63 HB -0.17 -0.05 0.14 -0.04 4.32 4.20 1f2pA1 THR 63 HG23 -0.57 0.02 -0.07 -0.04 1.22 0.56 1f2pA1 GLY 64 H -0.65 0.78 0.41 -0.55 8.43 8.43 1f2pA1 GLY 64 HA2 -0.31 0.06 0.82 -0.51 4.01 4.07 1f2pA1 GLY 64 HA3 -0.95 -0.06 0.25 -0.51 4.01 2.74 1f2pA1 TYR 65 H 0.06 0.09 0.18 -0.55 8.29 8.07 1f2pA1 TYR 65 HA -0.12 0.39 0.91 -0.75 4.56 4.98 1f2pA1 TYR 65 HB2 0.22 -0.09 -0.10 -0.04 3.06 3.05 1f2pA1 TYR 65 HB3 0.09 0.11 -0.07 -0.04 2.98 3.07 1f2pA1 TYR 65 HD2 0.10 -0.05 -0.16 -0.04 7.15 7.00 1f2pA1 TYR 65 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.71 1f2pA1 ASN 66 H 0.37 0.68 0.34 -0.55 8.53 9.37 1f2pA1 ASN 66 HA 0.48 0.07 0.92 -0.75 4.76 5.48 1f2pA1 ASN 66 HB2 0.49 0.04 0.04 -0.04 2.88 3.41 1f2pA1 ASN 66 HB3 0.43 0.07 -0.02 -0.04 2.79 3.23 1f2pA1 ASN 66 HD21 0.44 0.19 -0.00 -0.04 7.03 7.62 1f2pA1 ASN 66 HD22 0.66 0.07 -0.09 -0.04 7.74 8.34 1f2pA1 LEU 67 H 0.24 0.53 0.31 -0.55 8.37 8.91 1f2pA1 LEU 67 HA 0.16 0.27 1.03 -0.75 4.35 5.05 1f2pA1 LEU 67 HB2 0.04 -0.02 -0.00 -0.04 1.64 1.61 1f2pA1 LEU 67 HB3 0.19 -0.08 0.19 -0.04 1.64 1.90 1f2pA1 LEU 67 HG 0.13 0.02 -0.36 -0.04 1.64 1.40 1f2pA1 LEU 67 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.89 1f2pA1 LEU 67 HD23 -0.45 0.01 -0.11 -0.04 0.89 0.30 1f2pA1 ILE 68 H 0.17 0.64 0.36 -0.55 8.25 8.87 1f2pA1 ILE 68 HA 0.09 0.22 0.96 -0.75 4.18 4.70 1f2pA1 ILE 68 HB 0.20 -0.04 0.11 -0.04 1.89 2.12 1f2pA1 ILE 68 HG12 0.23 -0.06 -0.21 -0.04 1.49 1.42 1f2pA1 ILE 68 HG13 0.34 0.04 -0.11 -0.04 1.21 1.44 1f2pA1 ILE 68 HG23 0.18 0.02 -0.10 -0.04 0.93 0.98 1f2pA1 ILE 68 HD13 -0.03 0.02 -0.22 -0.04 0.88 0.61 1f2pA1 ALA 69 H 0.23 0.67 0.29 -0.55 8.40 9.04 1f2pA1 ALA 69 HA 0.25 0.20 0.89 -0.75 4.34 4.93 1f2pA1 ALA 69 HB3 0.22 -0.02 -0.07 -0.04 1.41 1.50 1f2pA1 ASN 70 H 0.32 0.71 0.26 -0.55 8.53 9.27 1f2pA1 ASN 70 HA 0.26 0.23 1.03 -0.75 4.76 5.52 1f2pA1 ASN 70 HB2 0.24 0.02 0.16 -0.04 2.88 3.27 1f2pA1 ASN 70 HB3 0.38 0.08 -0.05 -0.04 2.79 3.16 1f2pA1 ASN 70 HD21 0.23 -0.04 -0.14 -0.04 7.03 7.03 1f2pA1 ASN 70 HD22 0.22 0.04 -0.13 -0.04 7.74 7.82 1f2pA1 TRP 71 H 0.21 0.61 0.28 -0.55 7.97 8.52 1f2pA1 TRP 71 HA -0.38 0.07 0.60 -0.75 4.62 4.16 1f2pA1 TRP 71 HB2 0.02 -0.09 0.06 -0.04 3.23 3.17 1f2pA1 TRP 71 HB3 -0.17 -0.03 0.21 -0.04 3.23 3.19 1f2pA1 TRP 71 HD1 -0.21 -0.06 -0.05 -0.04 7.22 6.86 1f2pA1 TRP 71 HE1 -0.15 0.45 0.07 -0.04 10.20 10.53 1f2pA1 TRP 71 HE3 -1.41 -0.09 -0.09 -0.04 7.59 5.95 1f2pA1 TRP 71 HZ2 -0.05 0.03 -0.03 -0.04 7.44 7.34 1f2pA1 TRP 71 HZ3 -0.36 0.00 -0.22 -0.04 7.13 6.51 1f2pA1 TRP 71 HH2 -0.08 0.04 0.08 -0.04 7.19 7.19 1f2pA1 PRO 72 HA -0.06 -0.03 0.40 -0.51 4.44 4.24 1f2pA1 PRO 72 HB2 -0.44 0.02 0.08 -0.04 2.28 1.90 1f2pA1 PRO 72 HB3 -0.19 -0.06 0.10 -0.04 2.02 1.84 1f2pA1 PRO 72 HG2 -0.28 0.10 0.14 -0.04 2.03 1.95 1f2pA1 PRO 72 HG3 -0.11 -0.04 0.12 -0.04 2.03 1.95 1f2pA1 PRO 72 HD2 -1.08 0.11 0.19 -0.04 3.68 2.86 1f2pA1 PRO 72 HD3 -0.19 0.13 0.42 -0.04 3.65 3.97 1f2pA1 GLY 73 H -0.06 0.02 0.19 -0.55 8.43 8.03 1f2pA1 GLY 73 HA2 -0.09 -0.07 0.35 -0.51 4.01 3.69 1f2pA1 GLY 73 HA3 -0.15 0.19 0.83 -0.51 4.01 4.36 1f2pA1 GLY 74 H -0.04 0.01 0.09 -0.55 8.43 7.95 1f2pA1 GLY 74 HA2 -0.02 0.18 0.27 -0.51 4.01 3.93 1f2pA1 GLY 74 HA3 0.05 0.14 0.24 -0.51 4.01 3.94 1f2pA1 ASP 75 H 0.01 0.66 0.32 -0.55 8.40 8.84 1f2pA1 ASP 75 HA -0.01 0.05 0.55 -0.75 4.63 4.46 1f2pA1 ASP 75 HB2 -0.00 0.11 0.22 -0.04 2.71 3.00 1f2pA1 ASP 75 HB3 0.01 0.03 0.32 -0.04 2.70 3.01 1f2pA1 PRO 76 HA -0.06 0.15 0.39 -0.51 4.44 4.40 1f2pA1 PRO 76 HB2 -0.05 -0.01 0.02 -0.04 2.28 2.21 1f2pA1 PRO 76 HB3 -0.09 0.04 0.09 -0.04 2.02 2.02 1f2pA1 PRO 76 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.00 1f2pA1 PRO 76 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 1f2pA1 PRO 76 HD2 -0.02 -0.00 0.26 -0.04 3.68 3.88 1f2pA1 PRO 76 HD3 -0.04 0.30 0.28 -0.04 3.65 4.14 1f2pA1 ASN 77 H -0.00 0.03 -0.32 -0.55 8.53 7.70 1f2pA1 ASN 77 HA 0.01 0.17 0.67 -0.75 4.76 4.86 1f2pA1 ASN 77 HB2 0.00 -0.03 0.01 -0.04 2.88 2.83 1f2pA1 ASN 77 HB3 0.01 0.04 0.13 -0.04 2.79 2.92 1f2pA1 ASN 77 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1f2pA1 ASN 77 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1f2pA1 LYS 78 H 0.03 0.37 -0.35 -0.55 8.42 7.92 1f2pA1 LYS 78 HA 0.03 0.27 0.85 -0.75 4.32 4.72 1f2pA1 LYS 78 HB2 0.02 -0.06 0.20 -0.04 1.87 1.99 1f2pA1 LYS 78 HB3 0.02 0.01 0.06 -0.04 1.79 1.83 1f2pA1 LYS 78 HG2 0.02 0.12 -0.05 -0.04 1.46 1.50 1f2pA1 LYS 78 HG3 0.01 -0.15 -0.44 -0.04 1.46 0.84 1f2pA1 LYS 78 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1f2pA1 LYS 78 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1f2pA1 LYS 78 HE2 0.01 0.05 -0.04 -0.04 2.99 2.96 1f2pA1 LYS 78 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.85 1f2pA1 VAL 79 H 0.06 0.81 0.28 -0.55 8.24 8.83 1f2pA1 VAL 79 HA 0.08 0.32 0.99 -0.75 4.13 4.77 1f2pA1 VAL 79 HB 0.11 -0.04 -0.01 -0.04 2.12 2.14 1f2pA1 VAL 79 HG13 0.16 -0.02 -0.26 -0.04 0.97 0.81 1f2pA1 VAL 79 HG23 0.14 0.01 -0.15 -0.04 0.95 0.90 1f2pA1 LEU 80 H -0.04 0.69 0.27 -0.55 8.37 8.75 1f2pA1 LEU 80 HA -0.03 0.08 0.99 -0.75 4.35 4.64 1f2pA1 LEU 80 HB2 -0.05 0.04 -0.05 -0.04 1.64 1.54 1f2pA1 LEU 80 HB3 -0.11 0.03 0.06 -0.04 1.64 1.57 1f2pA1 LEU 80 HG -0.13 -0.02 -0.35 -0.04 1.64 1.10 1f2pA1 LEU 80 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 1f2pA1 LEU 80 HD23 -0.08 0.00 -0.23 -0.04 0.89 0.55 1f2pA1 MET 81 H -0.04 0.56 0.32 -0.55 8.47 8.76 1f2pA1 MET 81 HA -0.21 0.46 1.16 -0.75 4.52 5.18 1f2pA1 MET 81 HB2 0.09 0.03 0.19 -0.04 2.15 2.42 1f2pA1 MET 81 HB3 0.11 -0.11 0.02 -0.04 2.03 2.02 1f2pA1 MET 81 HG2 0.03 0.07 -0.08 -0.04 2.63 2.62 1f2pA1 MET 81 HG3 0.10 0.03 -0.19 -0.04 2.56 2.46 1f2pA1 MET 81 HE3 0.02 -0.03 -0.19 -0.04 2.10 1.87 1f2pA1 ALA 82 H -0.25 0.50 0.43 -0.55 8.40 8.53 1f2pA1 ALA 82 HA -0.28 0.11 0.87 -0.75 4.34 4.29 1f2pA1 ALA 82 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 1f2pA1 GLY 83 H -0.14 0.63 0.42 -0.55 8.43 8.79 1f2pA1 GLY 83 HA2 -0.45 0.26 1.00 -0.51 4.01 4.30 1f2pA1 GLY 83 HA3 0.04 -0.06 0.32 -0.51 4.01 3.80 1f2pA1 ALA 84 H -0.38 0.46 0.34 -0.55 8.40 8.27 1f2pA1 ALA 84 HA 0.25 0.00 0.72 -0.75 4.34 4.55 1f2pA1 ALA 84 HB3 0.01 0.04 -0.13 -0.04 1.41 1.29 1f2pA1 HIS 85 H 0.43 0.09 0.22 -0.55 8.41 8.61 1f2pA1 HIS 85 HA 0.42 -0.03 0.85 -0.75 4.63 5.12 1f2pA1 HIS 85 HB2 0.30 -0.07 0.13 -0.04 3.26 3.58 1f2pA1 HIS 85 HB3 0.35 -0.05 0.15 -0.04 3.20 3.61 1f2pA1 HIS 85 HD2 0.22 -0.02 0.14 -0.04 6.97 7.26 1f2pA1 HIS 85 HE1 0.17 0.09 -0.12 -0.04 7.75 7.85 1f2pA1 LEU 86 H 0.47 0.52 0.34 -0.55 8.37 9.16 1f2pA1 LEU 86 HA 0.24 0.21 0.80 -0.75 4.35 4.85 1f2pA1 LEU 86 HB2 0.43 0.02 0.03 -0.04 1.64 2.07 1f2pA1 LEU 86 HB3 0.53 0.00 -0.01 -0.04 1.64 2.12 1f2pA1 LEU 86 HG 0.12 -0.00 0.00 -0.04 1.64 1.72 1f2pA1 LEU 86 HD13 0.11 0.01 0.03 -0.04 0.93 1.05 1f2pA1 LEU 86 HD23 -0.08 0.01 -0.19 -0.04 0.89 0.59 1f2pA1 ASP 87 H 0.44 -0.07 0.05 -0.55 8.40 8.27 1f2pA1 ASP 87 HA 0.38 0.45 0.95 -0.75 4.63 5.66 1f2pA1 ASP 87 HB2 0.04 0.07 0.25 -0.04 2.71 3.03 1f2pA1 ASP 87 HB3 -0.22 -0.09 0.21 -0.04 2.70 2.56 1f2pA1 SER 88 H 0.17 0.42 0.04 -0.55 8.46 8.54 1f2pA1 SER 88 HA 0.17 0.19 0.85 -0.75 4.49 4.95 1f2pA1 SER 88 HB2 0.09 -0.08 0.03 -0.04 3.95 3.95 1f2pA1 SER 88 HB3 0.12 0.14 -0.13 -0.04 3.93 4.01 1f2pA1 VAL 89 H 0.01 0.10 0.14 -0.55 8.24 7.94 1f2pA1 VAL 89 HA -0.06 0.11 0.65 -0.75 4.13 4.08 1f2pA1 VAL 89 HB -0.15 0.01 0.16 -0.04 2.12 2.10 1f2pA1 VAL 89 HG13 -0.56 0.02 0.08 -0.04 0.97 0.47 1f2pA1 VAL 89 HG23 -0.08 -0.00 -0.00 -0.04 0.95 0.82 1f2pA1 SER 90 H -0.03 0.17 0.14 -0.55 8.46 8.19 1f2pA1 SER 90 HA 0.02 0.11 0.46 -0.75 4.49 4.33 1f2pA1 SER 90 HB2 0.01 0.09 0.11 -0.04 3.95 4.13 1f2pA1 SER 90 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 1f2pA1 SER 91 H -0.02 -0.03 -0.35 -0.55 8.46 7.52 1f2pA1 SER 91 HA 0.01 0.19 0.46 -0.75 4.49 4.40 1f2pA1 SER 91 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 1f2pA1 SER 91 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1f2pA1 GLY 92 H 0.02 0.21 -0.27 -0.55 8.43 7.84 1f2pA1 GLY 92 HA2 0.03 0.33 0.64 -0.51 4.01 4.49 1f2pA1 GLY 92 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 1f2pA1 ALA 93 H 0.04 0.18 0.13 -0.55 8.40 8.20 1f2pA1 ALA 93 HA 0.04 0.09 0.36 -0.75 4.34 4.07 1f2pA1 ALA 93 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1f2pA1 GLY 94 H 0.07 0.07 -0.23 -0.55 8.43 7.79 1f2pA1 GLY 94 HA2 0.11 -0.11 0.31 -0.51 4.01 3.80 1f2pA1 GLY 94 HA3 0.10 0.13 0.36 -0.51 4.01 4.09 1f2pA1 ILE 95 H 0.06 0.46 -0.15 -0.55 8.25 8.07 1f2pA1 ILE 95 HA 0.05 0.15 0.31 -0.75 4.18 3.94 1f2pA1 ILE 95 HB 0.04 0.05 -0.32 -0.04 1.89 1.62 1f2pA1 ILE 95 HG12 0.03 0.08 -0.14 -0.04 1.49 1.43 1f2pA1 ILE 95 HG13 0.02 -0.13 -0.31 -0.04 1.21 0.75 1f2pA1 ILE 95 HG23 0.03 -0.00 -0.31 -0.04 0.93 0.60 1f2pA1 ILE 95 HD13 0.02 0.05 -0.20 -0.04 0.88 0.70 1f2pA1 ASN 96 H 0.08 0.13 -0.09 -0.55 8.53 8.11 1f2pA1 ASN 96 HA 0.06 0.09 0.64 -0.75 4.76 4.79 1f2pA1 ASN 96 HB2 0.05 0.39 0.08 -0.04 2.88 3.37 1f2pA1 ASN 96 HB3 0.10 -0.05 0.05 -0.04 2.79 2.85 1f2pA1 ASN 96 HD21 0.00 0.00 -0.10 -0.04 7.03 6.90 1f2pA1 ASN 96 HD22 0.07 0.02 -0.07 -0.04 7.74 7.72 1f2pA1 ASP 97 H 0.14 0.08 -0.27 -0.55 8.40 7.80 1f2pA1 ASP 97 HA 0.16 0.07 0.80 -0.75 4.63 4.92 1f2pA1 ASP 97 HB2 0.30 -0.01 -0.01 -0.04 2.71 2.95 1f2pA1 ASP 97 HB3 0.27 -0.07 0.21 -0.04 2.70 3.07 1f2pA1 ASN 98 H 0.04 0.32 -0.06 -0.55 8.53 8.28 1f2pA1 ASN 98 HA 0.06 0.17 0.29 -0.75 4.76 4.53 1f2pA1 ASN 98 HB2 -0.18 -0.08 0.18 -0.04 2.88 2.75 1f2pA1 ASN 98 HB3 -0.71 0.36 0.22 -0.04 2.79 2.62 1f2pA1 ASN 98 HD21 0.10 0.45 0.41 -0.04 7.03 7.94 1f2pA1 ASN 98 HD22 -0.18 0.08 0.29 -0.04 7.74 7.90 1f2pA1 GLY 99 H 0.06 0.45 -0.18 -0.55 8.43 8.22 1f2pA1 GLY 99 HA2 0.07 0.08 0.58 -0.51 4.01 4.23 1f2pA1 GLY 99 HA3 0.06 0.12 0.36 -0.51 4.01 4.04 1f2pA1 SER 100 H 0.06 0.25 -0.08 -0.55 8.46 8.14 1f2pA1 SER 100 HA 0.05 0.10 0.24 -0.75 4.49 4.13 1f2pA1 SER 100 HB2 0.04 0.04 -0.05 -0.04 3.95 3.94 1f2pA1 SER 100 HB3 0.05 0.09 0.16 -0.04 3.93 4.18 1f2pA1 GLY 101 H 0.08 0.01 -0.11 -0.55 8.43 7.86 1f2pA1 GLY 101 HA2 0.08 0.07 0.48 -0.51 4.01 4.13 1f2pA1 GLY 101 HA3 0.12 0.21 0.26 -0.51 4.01 4.10 1f2pA1 SER 102 H 0.10 0.44 -0.18 -0.55 8.46 8.26 1f2pA1 SER 102 HA 0.24 0.03 0.40 -0.75 4.49 4.41 1f2pA1 SER 102 HB2 0.15 0.06 0.18 -0.04 3.95 4.29 1f2pA1 SER 102 HB3 0.32 -0.03 -0.01 -0.04 3.93 4.16 1f2pA1 ALA 103 H 0.10 0.62 -0.19 -0.55 8.40 8.39 1f2pA1 ALA 103 HA 0.06 0.04 0.47 -0.75 4.34 4.15 1f2pA1 ALA 103 HB3 0.13 0.02 0.06 -0.04 1.41 1.57 1f2pA1 ALA 104 H 0.03 0.41 -0.15 -0.55 8.40 8.14 1f2pA1 ALA 104 HA -0.02 0.03 0.41 -0.75 4.34 4.00 1f2pA1 ALA 104 HB3 -0.12 0.02 0.08 -0.04 1.41 1.36 1f2pA1 VAL 105 H -0.04 0.46 -0.21 -0.55 8.24 7.90 1f2pA1 VAL 105 HA -0.20 0.06 0.35 -0.75 4.13 3.58 1f2pA1 VAL 105 HB -0.13 0.07 0.06 -0.04 2.12 2.08 1f2pA1 VAL 105 HG13 -0.36 -0.00 -0.14 -0.04 0.97 0.43 1f2pA1 VAL 105 HG23 -0.18 0.03 -0.08 -0.04 0.95 0.68 1f2pA1 LEU 106 H 0.19 0.46 -0.18 -0.55 8.37 8.30 1f2pA1 LEU 106 HA 0.12 0.04 0.40 -0.75 4.35 4.16 1f2pA1 LEU 106 HB2 -0.18 -0.00 0.09 -0.04 1.64 1.51 1f2pA1 LEU 106 HB3 -0.17 0.05 0.16 -0.04 1.64 1.64 1f2pA1 LEU 106 HG -0.47 0.01 -0.27 -0.04 1.64 0.87 1f2pA1 LEU 106 HD13 -0.44 -0.01 -0.01 -0.04 0.93 0.42 1f2pA1 LEU 106 HD23 -0.74 -0.02 -0.02 -0.04 0.89 0.07 1f2pA1 GLU 107 H -0.01 0.53 -0.21 -0.55 8.60 8.37 1f2pA1 GLU 107 HA 0.04 0.02 0.29 -0.75 4.29 3.88 1f2pA1 GLU 107 HB2 0.17 0.03 0.03 -0.04 2.09 2.28 1f2pA1 GLU 107 HB3 0.02 0.07 0.03 -0.04 1.99 2.06 1f2pA1 GLU 107 HG2 0.01 -0.05 -0.11 -0.04 2.34 2.15 1f2pA1 GLU 107 HG3 0.00 0.02 -0.12 -0.04 2.34 2.20 1f2pA1 THR 108 H -0.10 0.50 -0.28 -0.55 8.28 7.85 1f2pA1 THR 108 HA 0.01 0.03 0.47 -0.75 4.39 4.14 1f2pA1 THR 108 HB -0.14 0.09 0.09 -0.04 4.32 4.32 1f2pA1 THR 108 HG23 0.17 -0.00 -0.15 -0.04 1.22 1.20 1f2pA1 ALA 109 H -0.42 0.52 -0.17 -0.55 8.40 7.78 1f2pA1 ALA 109 HA -0.56 0.04 0.36 -0.75 4.34 3.42 1f2pA1 ALA 109 HB3 -1.02 0.01 0.06 -0.04 1.41 0.42 1f2pA1 LEU 110 H -0.16 0.49 -0.16 -0.55 8.37 7.99 1f2pA1 LEU 110 HA -0.03 0.07 0.48 -0.75 4.35 4.11 1f2pA1 LEU 110 HB2 -0.02 0.05 0.07 -0.04 1.64 1.70 1f2pA1 LEU 110 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 1f2pA1 LEU 110 HG -0.15 0.18 -0.01 -0.04 1.64 1.62 1f2pA1 LEU 110 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 1f2pA1 LEU 110 HD23 -0.07 -0.02 -0.14 -0.04 0.89 0.63 1f2pA1 ALA 111 H -0.02 0.47 -0.28 -0.55 8.40 8.02 1f2pA1 ALA 111 HA 0.04 -0.03 0.41 -0.75 4.34 4.01 1f2pA1 ALA 111 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1f2pA1 VAL 112 H -0.00 0.41 -0.27 -0.55 8.24 7.82 1f2pA1 VAL 112 HA 0.13 0.01 0.41 -0.75 4.13 3.92 1f2pA1 VAL 112 HB -0.43 0.17 0.13 -0.04 2.12 1.94 1f2pA1 VAL 112 HG13 -0.96 -0.01 -0.14 -0.04 0.97 -0.17 1f2pA1 VAL 112 HG23 -0.32 0.02 -0.02 -0.04 0.95 0.59 1f2pA1 SER 113 H -0.28 0.31 -0.15 -0.55 8.46 7.79 1f2pA1 SER 113 HA -0.01 0.09 0.55 -0.75 4.49 4.36 1f2pA1 SER 113 HB2 -0.26 0.01 0.13 -0.04 3.95 3.79 1f2pA1 SER 113 HB3 -0.01 0.02 0.21 -0.04 3.93 4.11 1f2pA1 ARG 114 H 0.03 0.48 -0.05 -0.55 8.46 8.36 1f2pA1 ARG 114 HA 0.07 0.02 0.37 -0.75 4.34 4.05 1f2pA1 ARG 114 HB2 0.04 0.05 0.12 -0.04 1.90 2.07 1f2pA1 ARG 114 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 1f2pA1 ARG 114 HG2 0.03 -0.03 0.04 -0.04 1.67 1.67 1f2pA1 ARG 114 HG3 0.02 0.17 0.04 -0.04 1.67 1.87 1f2pA1 ARG 114 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 1f2pA1 ARG 114 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 1f2pA1 ALA 115 H 0.13 0.44 -0.34 -0.55 8.40 8.09 1f2pA1 ALA 115 HA 0.10 0.05 0.62 -0.75 4.34 4.36 1f2pA1 ALA 115 HB3 0.24 -0.02 0.07 -0.04 1.41 1.66 1f2pA1 GLY 116 H 0.18 0.40 -0.36 -0.55 8.43 8.09 1f2pA1 GLY 116 HA2 0.23 0.05 0.31 -0.51 4.01 4.10 1f2pA1 GLY 116 HA3 0.16 -0.03 0.40 -0.51 4.01 4.03 1f2pA1 TYR 117 H 0.32 0.35 -0.10 -0.55 8.29 8.30 1f2pA1 TYR 117 HA 0.13 0.01 0.45 -0.75 4.56 4.40 1f2pA1 TYR 117 HB2 0.22 -0.02 0.01 -0.04 3.06 3.24 1f2pA1 TYR 117 HB3 -0.15 0.01 0.09 -0.04 2.98 2.88 1f2pA1 TYR 117 HD2 -0.48 -0.03 -0.06 -0.04 7.15 6.54 1f2pA1 TYR 117 HE2 -0.49 0.00 -0.10 -0.04 6.85 6.22 1f2pA1 GLN 118 H 0.04 0.13 0.04 -0.55 8.47 8.13 1f2pA1 GLN 118 HA -0.06 0.24 0.76 -0.75 4.36 4.55 1f2pA1 GLN 118 HB2 0.01 0.05 -0.01 -0.04 2.15 2.16 1f2pA1 GLN 118 HB3 -0.01 -0.07 0.18 -0.04 2.02 2.08 1f2pA1 GLN 118 HG2 -0.07 -0.01 -0.07 -0.04 2.40 2.21 1f2pA1 GLN 118 HG3 -0.08 0.06 0.02 -0.04 2.39 2.36 1f2pA1 GLN 118 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.87 1f2pA1 GLN 118 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1f2pA1 PRO 119 HA -0.51 -0.02 0.50 -0.51 4.44 3.90 1f2pA1 PRO 119 HB2 -0.24 0.21 0.02 -0.04 2.28 2.23 1f2pA1 PRO 119 HB3 -0.68 -0.04 0.02 -0.04 2.02 1.28 1f2pA1 PRO 119 HG2 -0.13 0.07 -0.01 -0.04 2.03 1.93 1f2pA1 PRO 119 HG3 -0.23 -0.04 -0.01 -0.04 2.03 1.71 1f2pA1 PRO 119 HD2 -0.08 0.22 0.01 -0.04 3.68 3.78 1f2pA1 PRO 119 HD3 -1.14 0.04 -0.25 -0.04 3.65 2.26 1f2pA1 ASP 120 H -0.08 0.16 0.31 -0.55 8.40 8.24 1f2pA1 ASP 120 HA -0.04 0.00 0.49 -0.75 4.63 4.33 1f2pA1 ASP 120 HB2 -0.01 0.09 0.24 -0.04 2.71 2.99 1f2pA1 ASP 120 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.66 1f2pA1 LYS 121 H -0.05 0.57 0.16 -0.55 8.42 8.54 1f2pA1 LYS 121 HA 0.00 0.05 0.83 -0.75 4.32 4.45 1f2pA1 LYS 121 HB2 -0.04 -0.06 0.12 -0.04 1.87 1.85 1f2pA1 LYS 121 HB3 -0.01 0.14 0.05 -0.04 1.79 1.94 1f2pA1 LYS 121 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1f2pA1 LYS 121 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1f2pA1 LYS 121 HD2 -0.02 0.12 0.02 -0.04 1.69 1.77 1f2pA1 LYS 121 HD3 0.00 -0.05 -0.16 -0.04 1.68 1.43 1f2pA1 LYS 121 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1f2pA1 LYS 121 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.85 1f2pA1 HIS 122 H 0.10 0.42 0.27 -0.55 8.41 8.66 1f2pA1 HIS 122 HA -0.01 0.16 0.46 -0.75 4.63 4.49 1f2pA1 HIS 122 HB2 -0.01 0.03 -0.18 -0.04 3.26 3.06 1f2pA1 HIS 122 HB3 0.00 -0.05 0.02 -0.04 3.20 3.13 1f2pA1 HIS 122 HD2 0.04 -0.11 -0.25 -0.04 6.97 6.61 1f2pA1 HIS 122 HE1 0.05 -0.10 -0.21 -0.04 7.75 7.44 1f2pA1 LEU 123 H -0.31 0.24 0.20 -0.55 8.37 7.95 1f2pA1 LEU 123 HA -0.28 0.26 0.97 -0.75 4.35 4.55 1f2pA1 LEU 123 HB2 -0.06 -0.01 0.15 -0.04 1.64 1.68 1f2pA1 LEU 123 HB3 -0.35 -0.07 -0.04 -0.04 1.64 1.13 1f2pA1 LEU 123 HG -0.17 0.13 -0.05 -0.04 1.64 1.50 1f2pA1 LEU 123 HD13 -0.16 -0.01 -0.07 -0.04 0.93 0.65 1f2pA1 LEU 123 HD23 -0.24 0.01 -0.05 -0.04 0.89 0.57 1f2pA1 ARG 124 H -0.37 0.62 0.32 -0.55 8.46 8.48 1f2pA1 ARG 124 HA -0.04 0.25 1.03 -0.75 4.34 4.83 1f2pA1 ARG 124 HB2 0.08 0.05 -0.21 -0.04 1.90 1.78 1f2pA1 ARG 124 HB3 -0.00 -0.03 -0.02 -0.04 1.80 1.71 1f2pA1 ARG 124 HG2 0.03 -0.04 -0.27 -0.04 1.67 1.35 1f2pA1 ARG 124 HG3 0.15 0.00 -0.13 -0.04 1.67 1.65 1f2pA1 ARG 124 HD2 0.22 -0.03 -0.15 -0.04 3.22 3.23 1f2pA1 ARG 124 HD3 0.24 -0.07 -0.14 -0.04 3.22 3.21 1f2pA1 PHE 125 H 0.15 0.63 0.37 -0.55 8.34 8.93 1f2pA1 PHE 125 HA -0.25 0.24 1.12 -0.75 4.62 4.97 1f2pA1 PHE 125 HB2 -0.01 -0.03 0.11 -0.04 3.15 3.18 1f2pA1 PHE 125 HB3 -0.70 -0.04 0.05 -0.04 3.06 2.32 1f2pA1 PHE 125 HD2 -0.11 0.03 -0.02 -0.04 7.28 7.14 1f2pA1 PHE 125 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.24 1f2pA1 PHE 125 HZ -0.11 0.05 -0.15 -0.04 7.32 7.07 1f2pA1 ALA 126 H -0.62 0.49 0.45 -0.55 8.40 8.18 1f2pA1 ALA 126 HA -0.28 0.34 1.02 -0.75 4.34 4.67 1f2pA1 ALA 126 HB3 -1.09 -0.02 -0.11 -0.04 1.41 0.15 1f2pA1 TRP 127 H 0.04 0.63 0.33 -0.55 7.97 8.42 1f2pA1 TRP 127 HA -0.23 0.32 1.01 -0.75 4.62 4.97 1f2pA1 TRP 127 HB2 -0.07 -0.03 0.20 -0.04 3.23 3.29 1f2pA1 TRP 127 HB3 0.01 -0.05 0.08 -0.04 3.23 3.23 1f2pA1 TRP 127 HD1 -0.03 -0.06 0.01 -0.04 7.22 7.11 1f2pA1 TRP 127 HE1 -0.12 0.33 0.12 -0.04 10.20 10.48 1f2pA1 TRP 127 HE3 -0.14 0.13 -0.11 -0.04 7.59 7.42 1f2pA1 TRP 127 HZ2 -0.29 -0.03 -0.32 -0.04 7.44 6.76 1f2pA1 TRP 127 HZ3 -0.10 0.07 -0.27 -0.04 7.13 6.79 1f2pA1 TRP 127 HH2 -0.39 0.07 -0.14 -0.04 7.19 6.69 1f2pA1 TRP 128 H 0.09 0.37 0.19 -0.55 7.97 8.08 1f2pA1 TRP 128 HA 0.29 0.19 0.77 -0.75 4.62 5.12 1f2pA1 TRP 128 HB2 0.24 -0.16 0.05 -0.04 3.23 3.32 1f2pA1 TRP 128 HB3 0.17 -0.03 -0.04 -0.04 3.23 3.29 1f2pA1 TRP 128 HD1 0.21 -0.15 -0.24 -0.04 7.22 7.00 1f2pA1 TRP 128 HE1 0.26 0.04 -0.20 -0.04 10.20 10.27 1f2pA1 TRP 128 HE3 0.17 -0.05 -0.22 -0.04 7.59 7.45 1f2pA1 TRP 128 HZ2 -0.16 0.07 -0.16 -0.04 7.44 7.15 1f2pA1 TRP 128 HZ3 -0.10 0.07 -0.13 -0.04 7.13 6.93 1f2pA1 TRP 128 HH2 -0.65 0.12 -0.14 -0.04 7.19 6.47 1f2pA1 GLY 129 H 0.60 0.21 0.22 -0.55 8.43 8.92 1f2pA1 GLY 129 HA2 0.07 0.09 0.85 -0.51 4.01 4.51 1f2pA1 GLY 129 HA3 0.30 0.26 0.43 -0.51 4.01 4.49 1f2pA1 ALA 130 H -0.11 0.21 0.20 -0.55 8.40 8.15 1f2pA1 ALA 130 HA -0.04 0.03 0.37 -0.75 4.34 3.95 1f2pA1 ALA 130 HB3 -0.14 0.07 -0.06 -0.04 1.41 1.23 1f2pA1 GLU 131 H 0.07 0.17 -0.27 -0.55 8.60 8.03 1f2pA1 GLU 131 HA -0.08 -0.02 0.51 -0.75 4.29 3.95 1f2pA1 GLU 131 HB2 0.06 0.02 0.03 -0.04 2.09 2.15 1f2pA1 GLU 131 HB3 -0.45 0.07 0.02 -0.04 1.99 1.58 1f2pA1 GLU 131 HG2 -0.13 -0.03 0.05 -0.04 2.34 2.19 1f2pA1 GLU 131 HG3 -0.16 -0.04 0.03 -0.04 2.34 2.13 1f2pA1 GLU 132 H -0.05 0.06 -0.19 -0.55 8.60 7.88 1f2pA1 GLU 132 HA -0.07 0.17 0.42 -0.75 4.29 4.05 1f2pA1 GLU 132 HB2 -0.03 -0.01 -0.07 -0.04 2.09 1.94 1f2pA1 GLU 132 HB3 -0.09 0.08 0.03 -0.04 1.99 1.97 1f2pA1 GLU 132 HG2 0.02 -0.10 -0.16 -0.04 2.34 2.06 1f2pA1 GLU 132 HG3 0.02 0.01 -0.43 -0.04 2.34 1.91 1f2pA1 LEU 133 H -0.08 0.10 -0.63 -0.55 8.37 7.22 1f2pA1 LEU 133 HA -0.05 0.20 0.60 -0.75 4.35 4.35 1f2pA1 LEU 133 HB2 -0.13 -0.01 0.03 -0.04 1.64 1.49 1f2pA1 LEU 133 HB3 -0.10 0.07 0.05 -0.04 1.64 1.62 1f2pA1 LEU 133 HG -0.04 0.09 -0.01 -0.04 1.64 1.65 1f2pA1 LEU 133 HD13 -0.02 -0.05 -0.10 -0.04 0.93 0.72 1f2pA1 LEU 133 HD23 -0.18 0.01 -0.07 -0.04 0.89 0.61 1f2pA1 GLY 134 H -0.08 0.20 -0.35 -0.55 8.43 7.66 1f2pA1 GLY 134 HA2 -0.07 0.06 0.21 -0.51 4.01 3.70 1f2pA1 GLY 134 HA3 -0.07 0.24 0.85 -0.51 4.01 4.52 1f2pA1 LEU 135 H -0.10 0.43 0.26 -0.55 8.37 8.41 1f2pA1 LEU 135 HA -0.13 -0.15 0.30 -0.75 4.35 3.62 1f2pA1 LEU 135 HB2 -0.15 0.26 0.09 -0.04 1.64 1.79 1f2pA1 LEU 135 HB3 -0.18 -0.10 0.06 -0.04 1.64 1.39 1f2pA1 LEU 135 HG -0.10 0.02 -0.49 -0.04 1.64 1.02 1f2pA1 LEU 135 HD13 -0.13 0.03 -0.12 -0.04 0.93 0.66 1f2pA1 LEU 135 HD23 -0.09 -0.01 -0.23 -0.04 0.89 0.51 1f2pA1 ILE 136 H -0.13 0.27 -0.26 -0.55 8.25 7.58 1f2pA1 ILE 136 HA -0.19 0.19 0.11 -0.75 4.18 3.54 1f2pA1 ILE 136 HB -0.20 -0.09 -0.03 -0.04 1.89 1.53 1f2pA1 ILE 136 HG12 -0.13 -0.10 -0.37 -0.04 1.49 0.85 1f2pA1 ILE 136 HG13 -0.14 -0.02 -0.12 -0.04 1.21 0.90 1f2pA1 ILE 136 HG23 -0.34 0.01 -0.19 -0.04 0.93 0.36 1f2pA1 ILE 136 HD13 -0.11 0.07 -0.15 -0.04 0.88 0.64 1f2pA1 GLY 137 H -0.13 0.19 -0.22 -0.55 8.43 7.72 1f2pA1 GLY 137 HA2 -0.60 0.11 0.30 -0.51 4.01 3.31 1f2pA1 GLY 137 HA3 0.11 0.05 0.24 -0.51 4.01 3.90 1f2pA1 SER 138 H -0.28 0.03 -0.19 -0.55 8.46 7.48 1f2pA1 SER 138 HA -1.08 0.11 0.48 -0.75 4.49 3.24 1f2pA1 SER 138 HB2 -0.94 0.17 0.04 -0.04 3.95 3.18 1f2pA1 SER 138 HB3 -1.61 -0.11 0.04 -0.04 3.93 2.22 1f2pA1 LYS 139 H -0.27 0.48 -0.24 -0.55 8.42 7.83 1f2pA1 LYS 139 HA -0.28 0.05 0.42 -0.75 4.32 3.75 1f2pA1 LYS 139 HB2 -0.18 0.09 0.07 -0.04 1.87 1.80 1f2pA1 LYS 139 HB3 -0.17 -0.00 -0.05 -0.04 1.79 1.53 1f2pA1 LYS 139 HG2 -0.18 -0.02 -0.00 -0.04 1.46 1.21 1f2pA1 LYS 139 HG3 -0.21 -0.06 0.03 -0.04 1.46 1.18 1f2pA1 LYS 139 HD2 -0.14 0.07 -0.14 -0.04 1.69 1.44 1f2pA1 LYS 139 HD3 -0.13 -0.03 -0.05 -0.04 1.68 1.43 1f2pA1 LYS 139 HE2 -0.14 -0.09 -0.06 -0.04 2.99 2.67 1f2pA1 LYS 139 HE3 -0.11 0.05 -0.03 -0.04 2.99 2.86 1f2pA1 PHE 140 H -0.11 0.37 -0.29 -0.55 8.34 7.76 1f2pA1 PHE 140 HA -0.16 0.04 0.35 -0.75 4.62 4.10 1f2pA1 PHE 140 HB2 -0.43 0.03 0.06 -0.04 3.15 2.77 1f2pA1 PHE 140 HB3 -0.26 0.05 0.06 -0.04 3.06 2.87 1f2pA1 PHE 140 HD2 0.02 -0.01 -0.20 -0.04 7.28 7.06 1f2pA1 PHE 140 HE2 0.10 -0.02 -0.07 -0.04 7.38 7.36 1f2pA1 PHE 140 HZ 0.09 0.02 0.01 -0.04 7.32 7.41 1f2pA1 TYR 141 H 0.13 0.38 -0.24 -0.55 8.29 8.00 1f2pA1 TYR 141 HA 0.10 0.05 0.30 -0.75 4.56 4.26 1f2pA1 TYR 141 HB2 0.39 -0.06 0.03 -0.04 3.06 3.38 1f2pA1 TYR 141 HB3 -0.21 0.05 0.10 -0.04 2.98 2.87 1f2pA1 TYR 141 HD2 0.14 -0.02 -0.17 -0.04 7.15 7.06 1f2pA1 TYR 141 HE2 0.32 0.02 -0.14 -0.04 6.85 7.01 1f2pA1 VAL 142 H -0.27 0.47 -0.13 -0.55 8.24 7.76 1f2pA1 VAL 142 HA -0.36 0.06 0.40 -0.75 4.13 3.47 1f2pA1 VAL 142 HB -0.38 -0.00 0.07 -0.04 2.12 1.76 1f2pA1 VAL 142 HG13 -0.28 0.05 -0.13 -0.04 0.97 0.57 1f2pA1 VAL 142 HG23 -0.99 -0.02 -0.17 -0.04 0.95 -0.27 1f2pA1 ASN 143 H -0.27 0.67 -0.15 -0.55 8.53 8.24 1f2pA1 ASN 143 HA -0.21 0.03 0.35 -0.75 4.76 4.18 1f2pA1 ASN 143 HB2 -0.30 0.04 0.05 -0.04 2.88 2.64 1f2pA1 ASN 143 HB3 -0.21 -0.08 0.04 -0.04 2.79 2.49 1f2pA1 ASN 143 HD21 -0.13 -0.09 -0.07 -0.04 7.03 6.70 1f2pA1 ASN 143 HD22 -0.15 -0.05 -0.11 -0.04 7.74 7.38 1f2pA1 ASN 144 H -0.37 0.33 -0.57 -0.55 8.53 7.37 1f2pA1 ASN 144 HA -0.24 0.15 0.90 -0.75 4.76 4.81 1f2pA1 ASN 144 HB2 -0.46 0.12 0.04 -0.04 2.88 2.54 1f2pA1 ASN 144 HB3 -0.24 -0.09 0.10 -0.04 2.79 2.52 1f2pA1 ASN 144 HD21 -0.96 -0.11 -0.08 -0.04 7.03 5.83 1f2pA1 ASN 144 HD22 -1.33 0.40 0.01 -0.04 7.74 6.77 1f2pA1 LEU 145 H -0.31 0.39 -0.19 -0.55 8.37 7.71 1f2pA1 LEU 145 HA -0.20 0.05 0.65 -0.75 4.35 4.10 1f2pA1 LEU 145 HB2 -0.59 0.07 0.05 -0.04 1.64 1.13 1f2pA1 LEU 145 HB3 -0.24 0.04 0.14 -0.04 1.64 1.54 1f2pA1 LEU 145 HG -0.07 0.02 -0.21 -0.04 1.64 1.34 1f2pA1 LEU 145 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 1f2pA1 LEU 145 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.73 1f2pA1 PRO 146 HA -0.07 0.08 0.37 -0.51 4.44 4.32 1f2pA1 PRO 146 HB2 -0.03 -0.16 0.05 -0.04 2.28 2.10 1f2pA1 PRO 146 HB3 -0.04 0.02 0.12 -0.04 2.02 2.09 1f2pA1 PRO 146 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 1f2pA1 PRO 146 HG3 -0.05 0.10 0.08 -0.04 2.03 2.12 1f2pA1 PRO 146 HD2 -0.05 0.03 0.19 -0.04 3.68 3.81 1f2pA1 PRO 146 HD3 -0.08 0.40 0.34 -0.04 3.65 4.26 1f2pA1 SER 147 H -0.05 0.15 0.18 -0.55 8.46 8.20 1f2pA1 SER 147 HA -0.03 0.17 0.46 -0.75 4.49 4.34 1f2pA1 SER 147 HB2 -0.02 0.06 0.10 -0.04 3.95 4.04 1f2pA1 SER 147 HB3 -0.04 0.06 0.16 -0.04 3.93 4.07 1f2pA1 ALA 148 H -0.02 0.05 -0.22 -0.55 8.40 7.66 1f2pA1 ALA 148 HA -0.00 0.10 0.39 -0.75 4.34 4.07 1f2pA1 ALA 148 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1f2pA1 ASP 149 H -0.01 0.15 -0.36 -0.55 8.40 7.64 1f2pA1 ASP 149 HA 0.02 0.15 0.62 -0.75 4.63 4.67 1f2pA1 ASP 149 HB2 -0.01 0.11 0.03 -0.04 2.71 2.80 1f2pA1 ASP 149 HB3 0.04 0.01 -0.05 -0.04 2.70 2.66 1f2pA1 ARG 150 H -0.00 0.39 -0.13 -0.55 8.46 8.16 1f2pA1 ARG 150 HA 0.06 0.02 0.37 -0.75 4.34 4.04 1f2pA1 ARG 150 HB2 -0.03 0.08 0.04 -0.04 1.90 1.95 1f2pA1 ARG 150 HB3 -0.00 0.04 0.13 -0.04 1.80 1.93 1f2pA1 ARG 150 HG2 0.04 0.04 -0.11 -0.04 1.67 1.60 1f2pA1 ARG 150 HG3 0.02 -0.06 0.02 -0.04 1.67 1.61 1f2pA1 ARG 150 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 1f2pA1 ARG 150 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1f2pA1 SER 151 H 0.02 0.40 -0.23 -0.55 8.46 8.10 1f2pA1 SER 151 HA 0.03 0.08 0.38 -0.75 4.49 4.23 1f2pA1 SER 151 HB2 0.01 0.07 0.02 -0.04 3.95 4.02 1f2pA1 SER 151 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 1f2pA1 LYS 152 H 0.04 0.27 -0.68 -0.55 8.42 7.50 1f2pA1 LYS 152 HA 0.03 0.23 0.75 -0.75 4.32 4.59 1f2pA1 LYS 152 HB2 0.05 0.09 0.08 -0.04 1.87 2.05 1f2pA1 LYS 152 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 1f2pA1 LYS 152 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 1f2pA1 LYS 152 HG3 0.02 0.09 0.02 -0.04 1.46 1.55 1f2pA1 LYS 152 HD2 0.02 -0.08 0.03 -0.04 1.69 1.62 1f2pA1 LYS 152 HD3 0.01 0.21 0.05 -0.04 1.68 1.91 1f2pA1 LYS 152 HE2 0.00 -0.07 -0.07 -0.04 2.99 2.81 1f2pA1 LYS 152 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1f2pA1 LEU 153 H 0.08 0.46 -0.28 -0.55 8.37 8.08 1f2pA1 LEU 153 HA 0.09 0.08 0.70 -0.75 4.35 4.47 1f2pA1 LEU 153 HB2 0.13 0.13 0.18 -0.04 1.64 2.03 1f2pA1 LEU 153 HB3 0.14 -0.11 -0.02 -0.04 1.64 1.62 1f2pA1 LEU 153 HG 0.15 0.15 0.04 -0.04 1.64 1.95 1f2pA1 LEU 153 HD13 0.33 -0.04 -0.04 -0.04 0.93 1.15 1f2pA1 LEU 153 HD23 0.20 -0.02 -0.08 -0.04 0.89 0.94 1f2pA1 ALA 154 H 0.05 0.74 0.40 -0.55 8.40 9.04 1f2pA1 ALA 154 HA 0.04 0.08 0.58 -0.75 4.34 4.28 1f2pA1 ALA 154 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 1f2pA1 GLY 155 H 0.04 0.28 0.17 -0.55 8.43 8.38 1f2pA1 GLY 155 HA2 0.06 0.25 0.36 -0.51 4.01 4.17 1f2pA1 GLY 155 HA3 0.01 -0.02 0.39 -0.51 4.01 3.87 1f2pA1 TYR 156 H 0.06 0.56 0.28 -0.55 8.29 8.63 1f2pA1 TYR 156 HA -0.18 0.26 0.79 -0.75 4.56 4.68 1f2pA1 TYR 156 HB2 -0.63 0.07 -0.03 -0.04 3.06 2.43 1f2pA1 TYR 156 HB3 -0.30 -0.02 0.06 -0.04 2.98 2.68 1f2pA1 TYR 156 HD2 -0.23 0.01 -0.14 -0.04 7.15 6.75 1f2pA1 TYR 156 HE2 0.14 -0.12 -0.34 -0.04 6.85 6.49 1f2pA1 LEU 157 H -0.54 0.61 0.26 -0.55 8.37 8.15 1f2pA1 LEU 157 HA -0.36 0.15 0.92 -0.75 4.35 4.30 1f2pA1 LEU 157 HB2 -0.02 -0.05 0.17 -0.04 1.64 1.70 1f2pA1 LEU 157 HB3 -0.07 -0.03 -0.03 -0.04 1.64 1.47 1f2pA1 LEU 157 HG -0.12 0.18 -0.09 -0.04 1.64 1.57 1f2pA1 LEU 157 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 1f2pA1 LEU 157 HD23 -0.08 -0.00 -0.23 -0.04 0.89 0.53 1f2pA1 ASN 158 H -0.66 0.63 0.45 -0.55 8.53 8.40 1f2pA1 ASN 158 HA -0.31 0.27 1.06 -0.75 4.76 5.02 1f2pA1 ASN 158 HB2 0.12 0.03 -0.07 -0.04 2.88 2.92 1f2pA1 ASN 158 HB3 -0.19 -0.00 0.11 -0.04 2.79 2.67 1f2pA1 ASN 158 HD21 0.30 -0.15 -0.05 -0.04 7.03 7.09 1f2pA1 ASN 158 HD22 0.23 0.09 -0.11 -0.04 7.74 7.90 1f2pA1 PHE 159 H 0.09 0.55 0.33 -0.55 8.34 8.76 1f2pA1 PHE 159 HA -0.06 0.19 0.90 -0.75 4.62 4.90 1f2pA1 PHE 159 HB2 -0.03 0.05 0.22 -0.04 3.15 3.35 1f2pA1 PHE 159 HB3 -0.02 -0.05 0.06 -0.04 3.06 3.00 1f2pA1 PHE 159 HD2 -0.10 0.07 -0.02 -0.04 7.28 7.20 1f2pA1 PHE 159 HE2 -0.05 0.05 -0.11 -0.04 7.38 7.23 1f2pA1 PHE 159 HZ 0.22 0.08 -0.09 -0.04 7.32 7.49 1f2pA1 ASP 160 H 0.13 0.48 0.06 -0.55 8.40 8.52 1f2pA1 ASP 160 HA 0.18 0.02 0.86 -0.75 4.63 4.93 1f2pA1 ASP 160 HB2 0.29 -0.07 -0.05 -0.04 2.71 2.84 1f2pA1 ASP 160 HB3 0.18 0.07 0.15 -0.04 2.70 3.06 1f2pA1 MET 161 H 0.15 0.07 0.17 -0.55 8.47 8.31 1f2pA1 MET 161 HA 0.12 0.15 0.45 -0.75 4.52 4.49 1f2pA1 MET 161 HB2 0.42 0.21 0.31 -0.04 2.15 3.05 1f2pA1 MET 161 HB3 0.11 0.02 0.08 -0.04 2.03 2.19 1f2pA1 MET 161 HG2 0.20 0.00 -0.17 -0.04 2.63 2.62 1f2pA1 MET 161 HG3 0.26 -0.06 -0.18 -0.04 2.56 2.54 1f2pA1 MET 161 HE3 0.04 0.01 -0.03 -0.04 2.10 2.08 1f2pA1 ILE 162 H 0.06 0.08 0.11 -0.55 8.25 7.95 1f2pA1 ILE 162 HA -0.04 0.20 0.83 -0.75 4.18 4.42 1f2pA1 ILE 162 HB 0.05 0.11 0.04 -0.04 1.89 2.05 1f2pA1 ILE 162 HG12 0.08 -0.22 -0.26 -0.04 1.49 1.05 1f2pA1 ILE 162 HG13 0.04 0.04 -0.31 -0.04 1.21 0.93 1f2pA1 ILE 162 HG23 0.15 -0.02 -0.39 -0.04 0.93 0.63 1f2pA1 ILE 162 HD13 0.04 0.07 -0.19 -0.04 0.88 0.77 1f2pA1 GLY 163 H -0.01 -0.01 0.02 -0.55 8.43 7.89 1f2pA1 GLY 163 HA2 -0.04 0.28 0.76 -0.51 4.01 4.50 1f2pA1 GLY 163 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.82 1f2pA1 SER 164 H -0.11 0.05 -0.13 -0.55 8.46 7.72 1f2pA1 SER 164 HA -0.02 0.03 0.31 -0.75 4.49 4.07 1f2pA1 SER 164 HB2 -0.15 0.07 -0.08 -0.04 3.95 3.74 1f2pA1 SER 164 HB3 -0.03 0.21 -0.26 -0.04 3.93 3.81 1f2pA1 PRO 165 HA -0.01 0.03 0.32 -0.51 4.44 4.27 1f2pA1 PRO 165 HB2 0.01 -0.01 0.02 -0.04 2.28 2.27 1f2pA1 PRO 165 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 1f2pA1 PRO 165 HG2 0.02 -0.07 -0.04 -0.04 2.03 1.90 1f2pA1 PRO 165 HG3 0.01 0.01 -0.43 -0.04 2.03 1.58 1f2pA1 PRO 165 HD2 0.02 -0.02 0.20 -0.04 3.68 3.85 1f2pA1 PRO 165 HD3 0.01 0.22 0.09 -0.04 3.65 3.93 1f2pA1 ASN 166 H 0.01 0.40 -0.26 -0.55 8.53 8.13 1f2pA1 ASN 166 HA 0.01 0.07 0.64 -0.75 4.76 4.73 1f2pA1 ASN 166 HB2 -0.01 -0.09 -0.05 -0.04 2.88 2.69 1f2pA1 ASN 166 HB3 -0.01 0.13 0.23 -0.04 2.79 3.10 1f2pA1 ASN 166 HD21 -0.11 0.26 0.05 -0.04 7.03 7.20 1f2pA1 ASN 166 HD22 -0.11 0.28 -0.24 -0.04 7.74 7.62 1f2pA1 PRO 167 HA -0.07 0.12 0.50 -0.51 4.44 4.49 1f2pA1 PRO 167 HB2 -0.75 0.09 -0.07 -0.04 2.28 1.51 1f2pA1 PRO 167 HB3 -0.30 -0.01 0.06 -0.04 2.02 1.73 1f2pA1 PRO 167 HG2 -0.14 0.09 -0.06 -0.04 2.03 1.88 1f2pA1 PRO 167 HG3 -0.13 -0.13 -0.02 -0.04 2.03 1.71 1f2pA1 PRO 167 HD2 -0.01 0.08 -0.04 -0.04 3.68 3.68 1f2pA1 PRO 167 HD3 -0.05 0.19 -0.28 -0.04 3.65 3.48 1f2pA1 GLY 168 H -0.54 0.45 0.33 -0.55 8.43 8.13 1f2pA1 GLY 168 HA2 -1.65 0.23 0.71 -0.51 4.01 2.79 1f2pA1 GLY 168 HA3 -1.13 -0.09 0.25 -0.51 4.01 2.54 1f2pA1 TYR 169 H -2.74 0.22 0.03 -0.55 8.29 5.26 1f2pA1 TYR 169 HA -0.75 0.17 0.97 -0.75 4.56 4.19 1f2pA1 TYR 169 HB2 -0.68 0.17 0.20 -0.04 3.06 2.72 1f2pA1 TYR 169 HB3 -0.80 0.00 0.04 -0.04 2.98 2.18 1f2pA1 TYR 169 HD2 -0.94 -0.01 -0.10 -0.04 7.15 6.06 1f2pA1 TYR 169 HE2 -0.10 0.03 -0.06 -0.04 6.85 6.68 1f2pA1 PHE 170 H -0.37 0.62 0.21 -0.55 8.34 8.25 1f2pA1 PHE 170 HA -0.03 0.30 0.92 -0.75 4.62 5.05 1f2pA1 PHE 170 HB2 0.00 -0.01 0.04 -0.04 3.15 3.14 1f2pA1 PHE 170 HB3 0.05 -0.06 -0.14 -0.04 3.06 2.87 1f2pA1 PHE 170 HD2 -0.31 0.11 -0.39 -0.04 7.28 6.65 1f2pA1 PHE 170 HE2 -0.54 0.05 -0.21 -0.04 7.38 6.64 1f2pA1 PHE 170 HZ -0.20 0.01 -0.11 -0.04 7.32 6.99 1f2pA1 VAL 171 H 0.15 0.59 0.28 -0.55 8.24 8.70 1f2pA1 VAL 171 HA -0.05 0.23 1.01 -0.75 4.13 4.57 1f2pA1 VAL 171 HB 0.09 -0.02 0.06 -0.04 2.12 2.21 1f2pA1 VAL 171 HG13 0.14 0.07 0.01 -0.04 0.97 1.14 1f2pA1 VAL 171 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.68 1f2pA1 TYR 172 H 0.05 0.47 0.20 -0.55 8.29 8.46 1f2pA1 TYR 172 HA -0.02 0.00 0.41 -0.75 4.56 4.19 1f2pA1 TYR 172 HB2 -0.05 -0.14 0.15 -0.04 3.06 2.98 1f2pA1 TYR 172 HB3 -0.04 0.05 -0.06 -0.04 2.98 2.88 1f2pA1 TYR 172 HD2 -0.22 -0.02 -0.25 -0.04 7.15 6.62 1f2pA1 TYR 172 HE2 -0.68 -0.03 -0.22 -0.04 6.85 5.88 1f2pA1 ASP 173 H 0.09 0.16 0.13 -0.55 8.40 8.23 1f2pA1 ASP 173 HA 0.11 0.19 0.75 -0.75 4.63 4.93 1f2pA1 ASP 173 HB2 0.08 -0.03 0.09 -0.04 2.71 2.82 1f2pA1 ASP 173 HB3 0.06 -0.01 0.22 -0.04 2.70 2.93 1f2pA1 ASP 174 H 0.13 0.17 -0.32 -0.55 8.40 7.84 1f2pA1 ASP 174 HA 0.08 0.18 0.76 -0.75 4.63 4.91 1f2pA1 ASP 174 HB2 0.16 0.07 0.05 -0.04 2.71 2.95 1f2pA1 ASP 174 HB3 0.13 -0.03 0.19 -0.04 2.70 2.95 1f2pA1 ASP 175 H 0.10 0.34 0.28 -0.55 8.40 8.57 1f2pA1 ASP 175 HA 0.06 0.13 0.43 -0.75 4.63 4.50 1f2pA1 ASP 175 HB2 0.07 -0.03 0.25 -0.04 2.71 2.95 1f2pA1 ASP 175 HB3 0.06 -0.03 0.13 -0.04 2.70 2.82 1f2pA1 PRO 176 HA 0.06 0.11 0.50 -0.51 4.44 4.60 1f2pA1 PRO 176 HB2 0.04 0.03 -0.01 -0.04 2.28 2.30 1f2pA1 PRO 176 HB3 0.04 0.06 0.11 -0.04 2.02 2.20 1f2pA1 PRO 176 HG2 0.03 -0.02 0.14 -0.04 2.03 2.15 1f2pA1 PRO 176 HG3 0.03 0.07 0.10 -0.04 2.03 2.20 1f2pA1 PRO 176 HD2 0.04 0.08 0.27 -0.04 3.68 4.02 1f2pA1 PRO 176 HD3 0.05 0.22 0.21 -0.04 3.65 4.09 1f2pA1 VAL 177 H 0.03 0.16 -0.04 -0.55 8.24 7.85 1f2pA1 VAL 177 HA 0.03 0.10 0.49 -0.75 4.13 3.99 1f2pA1 VAL 177 HB 0.01 -0.00 0.08 -0.04 2.12 2.17 1f2pA1 VAL 177 HG13 0.00 0.03 -0.08 -0.04 0.97 0.87 1f2pA1 VAL 177 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 1f2pA1 ILE 178 H 0.02 0.09 -0.22 -0.55 8.25 7.58 1f2pA1 ILE 178 HA -0.10 0.11 0.33 -0.75 4.18 3.77 1f2pA1 ILE 178 HB 0.04 0.07 -0.03 -0.04 1.89 1.94 1f2pA1 ILE 178 HG12 -0.07 0.07 -0.10 -0.04 1.49 1.36 1f2pA1 ILE 178 HG13 -0.01 -0.06 -0.04 -0.04 1.21 1.06 1f2pA1 ILE 178 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 1f2pA1 ILE 178 HD13 0.01 0.02 -0.25 -0.04 0.88 0.61 1f2pA1 GLU 179 H 0.08 0.52 -0.15 -0.55 8.60 8.51 1f2pA1 GLU 179 HA 0.25 -0.02 0.45 -0.75 4.29 4.21 1f2pA1 GLU 179 HB2 0.13 0.01 0.11 -0.04 2.09 2.29 1f2pA1 GLU 179 HB3 0.10 0.09 0.10 -0.04 1.99 2.24 1f2pA1 GLU 179 HG2 0.12 -0.02 -0.27 -0.04 2.34 2.13 1f2pA1 GLU 179 HG3 0.15 -0.05 0.00 -0.04 2.34 2.40 1f2pA1 LYS 180 H 0.07 0.56 -0.20 -0.55 8.42 8.30 1f2pA1 LYS 180 HA 0.10 -0.02 0.45 -0.75 4.32 4.10 1f2pA1 LYS 180 HB2 0.06 0.02 0.13 -0.04 1.87 2.04 1f2pA1 LYS 180 HB3 0.05 0.12 0.14 -0.04 1.79 2.06 1f2pA1 LYS 180 HG2 0.06 0.02 -0.15 -0.04 1.46 1.34 1f2pA1 LYS 180 HG3 0.07 -0.06 0.06 -0.04 1.46 1.48 1f2pA1 LYS 180 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.68 1f2pA1 LYS 180 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 1f2pA1 LYS 180 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1f2pA1 LYS 180 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1f2pA1 THR 181 H 0.02 0.46 -0.24 -0.55 8.28 7.96 1f2pA1 THR 181 HA 0.07 0.03 0.35 -0.75 4.39 4.09 1f2pA1 THR 181 HB -0.26 0.07 0.13 -0.04 4.32 4.21 1f2pA1 THR 181 HG23 -0.05 -0.00 -0.07 -0.04 1.22 1.05 1f2pA1 PHE 182 H 0.09 0.42 -0.10 -0.55 8.34 8.19 1f2pA1 PHE 182 HA 0.20 0.06 0.44 -0.75 4.62 4.56 1f2pA1 PHE 182 HB2 0.12 0.09 0.17 -0.04 3.15 3.49 1f2pA1 PHE 182 HB3 0.26 -0.05 -0.02 -0.04 3.06 3.21 1f2pA1 PHE 182 HD2 0.08 0.01 -0.04 -0.04 7.28 7.29 1f2pA1 PHE 182 HE2 0.02 -0.06 -0.20 -0.04 7.38 7.10 1f2pA1 PHE 182 HZ -0.01 -0.02 -0.13 -0.04 7.32 7.11 1f2pA1 LYS 183 H 0.28 0.64 -0.05 -0.55 8.42 8.73 1f2pA1 LYS 183 HA 0.29 -0.02 0.37 -0.75 4.32 4.20 1f2pA1 LYS 183 HB2 0.15 0.12 0.15 -0.04 1.87 2.25 1f2pA1 LYS 183 HB3 0.13 -0.04 0.00 -0.04 1.79 1.84 1f2pA1 LYS 183 HG2 0.13 -0.06 0.00 -0.04 1.46 1.49 1f2pA1 LYS 183 HG3 0.18 0.02 0.03 -0.04 1.46 1.65 1f2pA1 LYS 183 HD2 0.11 -0.03 -0.08 -0.04 1.69 1.65 1f2pA1 LYS 183 HD3 0.11 0.02 -0.08 -0.04 1.68 1.68 1f2pA1 LYS 183 HE2 0.09 -0.03 -0.07 -0.04 2.99 2.94 1f2pA1 LYS 183 HE3 0.08 -0.02 -0.05 -0.04 2.99 2.95 1f2pA1 ASN 184 H 0.15 0.62 -0.24 -0.55 8.53 8.52 1f2pA1 ASN 184 HA 0.07 -0.01 0.43 -0.75 4.76 4.50 1f2pA1 ASN 184 HB2 0.12 0.16 0.11 -0.04 2.88 3.23 1f2pA1 ASN 184 HB3 0.07 -0.04 -0.03 -0.04 2.79 2.74 1f2pA1 ASN 184 HD21 0.06 -0.06 -0.02 -0.04 7.03 6.98 1f2pA1 ASN 184 HD22 0.07 -0.09 -0.12 -0.04 7.74 7.56 1f2pA1 TYR 185 H 0.17 0.43 -0.18 -0.55 8.29 8.17 1f2pA1 TYR 185 HA -0.33 0.05 0.48 -0.75 4.56 4.00 1f2pA1 TYR 185 HB2 -0.33 0.06 0.14 -0.04 3.06 2.89 1f2pA1 TYR 185 HB3 -0.19 0.08 0.16 -0.04 2.98 2.98 1f2pA1 TYR 185 HD2 -0.90 0.01 -0.07 -0.04 7.15 6.16 1f2pA1 TYR 185 HE2 -0.29 0.02 -0.06 -0.04 6.85 6.49 1f2pA1 PHE 186 H 0.23 0.43 -0.12 -0.55 8.34 8.32 1f2pA1 PHE 186 HA -0.15 0.01 0.42 -0.75 4.62 4.15 1f2pA1 PHE 186 HB2 0.05 0.05 0.11 -0.04 3.15 3.32 1f2pA1 PHE 186 HB3 -0.02 0.26 0.03 -0.04 3.06 3.29 1f2pA1 PHE 186 HD2 -0.00 0.11 -0.06 -0.04 7.28 7.29 1f2pA1 PHE 186 HE2 0.01 -0.05 -0.08 -0.04 7.38 7.21 1f2pA1 PHE 186 HZ 0.14 -0.08 -0.13 -0.04 7.32 7.21 1f2pA1 ALA 187 H 0.07 0.46 -0.21 -0.55 8.40 8.17 1f2pA1 ALA 187 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 1f2pA1 ALA 187 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1f2pA1 GLY 188 H -0.16 0.44 -0.29 -0.55 8.43 7.88 1f2pA1 GLY 188 HA2 -0.11 0.01 0.47 -0.51 4.01 3.86 1f2pA1 GLY 188 HA3 -0.22 0.06 0.31 -0.51 4.01 3.65 1f2pA1 LEU 189 H -0.22 0.34 -0.46 -0.55 8.37 7.49 1f2pA1 LEU 189 HA -0.17 0.10 0.70 -0.75 4.35 4.23 1f2pA1 LEU 189 HB2 -0.16 0.10 0.09 -0.04 1.64 1.63 1f2pA1 LEU 189 HB3 -0.14 -0.07 0.08 -0.04 1.64 1.47 1f2pA1 LEU 189 HG -0.75 0.20 -0.02 -0.04 1.64 1.03 1f2pA1 LEU 189 HD13 -0.21 -0.03 -0.02 -0.04 0.93 0.62 1f2pA1 LEU 189 HD23 -0.29 -0.01 -0.06 -0.04 0.89 0.49 1f2pA1 ASN 190 H -0.07 0.30 -0.29 -0.55 8.53 7.92 1f2pA1 ASN 190 HA -0.02 0.02 0.30 -0.75 4.76 4.31 1f2pA1 ASN 190 HB2 -0.04 -0.02 -0.15 -0.04 2.88 2.64 1f2pA1 ASN 190 HB3 -0.03 0.14 0.23 -0.04 2.79 3.09 1f2pA1 ASN 190 HD21 -0.02 -0.07 0.05 -0.04 7.03 6.96 1f2pA1 ASN 190 HD22 -0.02 -0.00 0.05 -0.04 7.74 7.73 1f2pA1 VAL 191 H 0.01 0.44 -0.12 -0.55 8.24 8.02 1f2pA1 VAL 191 HA 0.03 0.22 0.84 -0.75 4.13 4.47 1f2pA1 VAL 191 HB 0.12 -0.06 0.08 -0.04 2.12 2.21 1f2pA1 VAL 191 HG13 -0.33 0.02 -0.10 -0.04 0.97 0.52 1f2pA1 VAL 191 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.69 1f2pA1 PRO 192 HA 0.06 0.04 0.48 -0.51 4.44 4.51 1f2pA1 PRO 192 HB2 -0.05 0.01 -0.03 -0.04 2.28 2.17 1f2pA1 PRO 192 HB3 -0.03 -0.00 0.06 -0.04 2.02 2.01 1f2pA1 PRO 192 HG2 -0.19 -0.02 -0.00 -0.04 2.03 1.77 1f2pA1 PRO 192 HG3 -0.15 0.03 0.06 -0.04 2.03 1.93 1f2pA1 PRO 192 HD2 0.13 0.13 0.21 -0.04 3.68 4.11 1f2pA1 PRO 192 HD3 0.01 0.21 0.09 -0.04 3.65 3.93 1f2pA1 THR 193 H 0.08 0.12 0.19 -0.55 8.28 8.13 1f2pA1 THR 193 HA 0.20 0.30 0.94 -0.75 4.39 5.08 1f2pA1 THR 193 HB -0.06 -0.00 0.07 -0.04 4.32 4.29 1f2pA1 THR 193 HG23 -0.33 0.02 -0.17 -0.04 1.22 0.69 1f2pA1 GLU 194 H 0.13 0.51 0.35 -0.55 8.60 9.05 1f2pA1 GLU 194 HA 0.16 0.19 0.84 -0.75 4.29 4.73 1f2pA1 GLU 194 HB2 0.49 -0.06 -0.03 -0.04 2.09 2.45 1f2pA1 GLU 194 HB3 0.34 -0.01 0.07 -0.04 1.99 2.35 1f2pA1 GLU 194 HG2 0.10 0.09 -0.03 -0.04 2.34 2.46 1f2pA1 GLU 194 HG3 0.28 0.02 -0.34 -0.04 2.34 2.25 1f2pA1 ILE 195 H 0.17 0.12 0.13 -0.55 8.25 8.11 1f2pA1 ILE 195 HA 0.15 0.24 0.57 -0.75 4.18 4.38 1f2pA1 ILE 195 HB 0.10 -0.05 0.10 -0.04 1.89 2.01 1f2pA1 ILE 195 HG12 0.09 0.07 0.03 -0.04 1.49 1.65 1f2pA1 ILE 195 HG13 0.10 -0.04 0.03 -0.04 1.21 1.26 1f2pA1 ILE 195 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.75 1f2pA1 ILE 195 HD13 0.06 0.01 0.02 -0.04 0.88 0.93 1f2pA1 GLU 196 H 0.12 0.37 0.12 -0.55 8.60 8.66 1f2pA1 GLU 196 HA -0.02 -0.02 0.46 -0.75 4.29 3.96 1f2pA1 GLU 196 HB2 0.21 0.02 -0.36 -0.04 2.09 1.92 1f2pA1 GLU 196 HB3 -0.06 -0.03 -0.03 -0.04 1.99 1.83 1f2pA1 GLU 196 HG2 0.15 -0.05 -0.16 -0.04 2.34 2.24 1f2pA1 GLU 196 HG3 -0.10 0.01 -0.23 -0.04 2.34 1.98 1f2pA1 THR 197 H -0.22 -0.04 0.14 -0.55 8.28 7.62 1f2pA1 THR 197 HA -0.10 0.28 0.92 -0.75 4.39 4.73 1f2pA1 THR 197 HB -0.02 0.04 -0.02 -0.04 4.32 4.29 1f2pA1 THR 197 HG23 0.01 0.07 -0.29 -0.04 1.22 0.97 1f2pA1 GLU 198 H -0.30 0.02 0.05 -0.55 8.60 7.82 1f2pA1 GLU 198 HA -0.47 0.13 0.15 -0.75 4.29 3.34 1f2pA1 GLU 198 HB2 -0.69 0.05 0.07 -0.04 2.09 1.47 1f2pA1 GLU 198 HB3 -0.30 -0.02 0.05 -0.04 1.99 1.68 1f2pA1 GLU 198 HG2 -0.51 0.07 0.05 -0.04 2.34 1.92 1f2pA1 GLU 198 HG3 -1.97 0.08 0.06 -0.04 2.34 0.46 1f2pA1 ARG 202 HA -0.09 -0.00 0.17 -0.75 4.34 3.67 1f2pA1 SER 203 H -0.08 0.28 0.17 -0.55 8.46 8.27 1f2pA1 SER 203 HA 0.03 0.12 0.41 -0.75 4.49 4.30 1f2pA1 SER 203 HB2 0.07 0.17 -0.11 -0.04 3.95 4.04 1f2pA1 SER 203 HB3 0.37 -0.04 -0.01 -0.04 3.93 4.21 1f2pA1 ASP 204 H 0.21 0.13 0.11 -0.55 8.40 8.30 1f2pA1 ASP 204 HA -0.11 0.13 0.33 -0.75 4.63 4.23 1f2pA1 ASP 204 HB2 0.33 0.03 -0.00 -0.04 2.71 3.03 1f2pA1 ASP 204 HB3 -0.50 0.08 0.05 -0.04 2.70 2.29 1f2pA1 HIS 205 H 0.67 0.03 -0.43 -0.55 8.41 8.13 1f2pA1 HIS 205 HA 0.33 0.16 0.53 -0.75 4.63 4.90 1f2pA1 HIS 205 HB2 0.30 0.06 0.02 -0.04 3.26 3.61 1f2pA1 HIS 205 HB3 0.39 0.00 0.00 -0.04 3.20 3.55 1f2pA1 HIS 205 HD2 0.10 0.03 -0.16 -0.04 6.97 6.90 1f2pA1 HIS 205 HE1 -0.21 0.04 -0.08 -0.04 7.75 7.45 1f2pA1 ALA 206 H -0.39 0.36 -0.14 -0.55 8.40 7.68 1f2pA1 ALA 206 HA -0.28 0.04 0.37 -0.75 4.34 3.71 1f2pA1 ALA 206 HB3 -0.25 0.02 0.06 -0.04 1.41 1.19 1f2pA1 PRO 207 HA -0.17 0.13 0.53 -0.51 4.44 4.43 1f2pA1 PRO 207 HB2 -0.43 0.10 -0.13 -0.04 2.28 1.78 1f2pA1 PRO 207 HB3 -0.25 0.04 0.00 -0.04 2.02 1.77 1f2pA1 PRO 207 HG2 -0.43 0.06 -0.19 -0.04 2.03 1.43 1f2pA1 PRO 207 HG3 -0.29 -0.01 -0.14 -0.04 2.03 1.56 1f2pA1 PRO 207 HD2 -0.16 0.14 -0.28 -0.04 3.68 3.34 1f2pA1 PRO 207 HD3 -0.19 0.09 -0.03 -0.04 3.65 3.47 1f2pA1 PHE 208 H 0.06 0.18 -0.37 -0.55 8.34 7.66 1f2pA1 PHE 208 HA -0.05 0.13 0.49 -0.75 4.62 4.43 1f2pA1 PHE 208 HB2 0.02 0.06 0.10 -0.04 3.15 3.28 1f2pA1 PHE 208 HB3 0.06 0.06 -0.09 -0.04 3.06 3.05 1f2pA1 PHE 208 HD2 -0.21 0.09 0.00 -0.04 7.28 7.13 1f2pA1 PHE 208 HE2 -0.35 -0.02 -0.09 -0.04 7.38 6.88 1f2pA1 PHE 208 HZ 0.02 -0.04 -0.12 -0.04 7.32 7.14 1f2pA1 LYS 209 H 0.14 0.50 0.00 -0.55 8.42 8.51 1f2pA1 LYS 209 HA 0.11 0.22 0.38 -0.75 4.32 4.28 1f2pA1 LYS 209 HB2 0.13 -0.07 0.05 -0.04 1.87 1.94 1f2pA1 LYS 209 HB3 -0.00 0.03 0.10 -0.04 1.79 1.88 1f2pA1 LYS 209 HG2 0.01 0.04 -0.26 -0.04 1.46 1.21 1f2pA1 LYS 209 HG3 0.06 0.00 0.01 -0.04 1.46 1.49 1f2pA1 LYS 209 HD2 0.11 -0.08 -0.05 -0.04 1.69 1.63 1f2pA1 LYS 209 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.55 1f2pA1 LYS 209 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1f2pA1 LYS 209 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 1f2pA1 ASN 210 H -0.03 0.45 -0.26 -0.55 8.53 8.14 1f2pA1 ASN 210 HA -0.02 0.04 0.43 -0.75 4.76 4.46 1f2pA1 ASN 210 HB2 -0.09 0.07 0.06 -0.04 2.88 2.88 1f2pA1 ASN 210 HB3 -0.06 -0.03 0.05 -0.04 2.79 2.70 1f2pA1 ASN 210 HD21 -0.09 -0.07 -0.05 -0.04 7.03 6.78 1f2pA1 ASN 210 HD22 -0.09 -0.02 -0.06 -0.04 7.74 7.53 1f2pA1 VAL 211 H -0.02 0.31 -0.53 -0.55 8.24 7.45 1f2pA1 VAL 211 HA -0.03 0.16 0.86 -0.75 4.13 4.37 1f2pA1 VAL 211 HB -0.04 -0.03 0.16 -0.04 2.12 2.16 1f2pA1 VAL 211 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.73 1f2pA1 VAL 211 HG23 -0.06 0.05 0.05 -0.04 0.95 0.94 1f2pA1 GLY 212 H 0.02 0.38 -0.29 -0.55 8.43 8.00 1f2pA1 GLY 212 HA2 0.03 -0.03 0.26 -0.51 4.01 3.77 1f2pA1 GLY 212 HA3 0.03 0.08 0.49 -0.51 4.01 4.09 1f2pA1 VAL 213 H 0.10 0.36 -0.14 -0.55 8.24 8.01 1f2pA1 VAL 213 HA 0.10 0.25 0.58 -0.75 4.13 4.31 1f2pA1 VAL 213 HB 0.27 -0.17 -0.11 -0.04 2.12 2.08 1f2pA1 VAL 213 HG13 0.19 0.05 -0.24 -0.04 0.97 0.93 1f2pA1 VAL 213 HG23 0.19 0.03 -0.06 -0.04 0.95 1.07 1f2pA1 PRO 214 HA 0.08 -0.03 0.49 -0.51 4.44 4.47 1f2pA1 PRO 214 HB2 0.05 0.02 0.16 -0.04 2.28 2.47 1f2pA1 PRO 214 HB3 0.05 -0.12 0.16 -0.04 2.02 2.07 1f2pA1 PRO 214 HG2 0.04 0.20 0.16 -0.04 2.03 2.39 1f2pA1 PRO 214 HG3 0.05 -0.00 0.12 -0.04 2.03 2.16 1f2pA1 PRO 214 HD2 0.07 0.12 -0.07 -0.04 3.68 3.76 1f2pA1 PRO 214 HD3 0.07 0.28 0.26 -0.04 3.65 4.22 1f2pA1 VAL 215 H 0.11 0.05 0.30 -0.55 8.24 8.15 1f2pA1 VAL 215 HA 0.09 0.31 1.07 -0.75 4.13 4.85 1f2pA1 VAL 215 HB 0.27 -0.02 0.21 -0.04 2.12 2.53 1f2pA1 VAL 215 HG13 0.27 0.09 -0.17 -0.04 0.97 1.12 1f2pA1 VAL 215 HG23 0.28 -0.04 -0.08 -0.04 0.95 1.07 1f2pA1 GLY 216 H -0.01 0.56 0.43 -0.55 8.43 8.86 1f2pA1 GLY 216 HA2 0.11 0.02 0.45 -0.51 4.01 4.07 1f2pA1 GLY 216 HA3 0.09 0.08 0.37 -0.51 4.01 4.04 1f2pA1 GLY 217 H -0.36 0.28 0.28 -0.55 8.43 8.09 1f2pA1 GLY 217 HA2 -0.98 0.10 0.50 -0.51 4.01 3.12 1f2pA1 GLY 217 HA3 -1.72 0.08 0.60 -0.51 4.01 2.46 1f2pA1 LEU 218 H -0.79 0.43 0.38 -0.55 8.37 7.85 1f2pA1 LEU 218 HA -0.27 0.31 1.03 -0.75 4.35 4.66 1f2pA1 LEU 218 HB2 -0.03 -0.08 0.07 -0.04 1.64 1.57 1f2pA1 LEU 218 HB3 -0.06 0.05 0.05 -0.04 1.64 1.64 1f2pA1 LEU 218 HG -1.09 -0.11 -0.28 -0.04 1.64 0.12 1f2pA1 LEU 218 HD13 0.18 0.00 -0.04 -0.04 0.93 1.03 1f2pA1 LEU 218 HD23 -0.31 0.04 0.02 -0.04 0.89 0.60 1f2pA1 PHE 219 H 0.06 0.65 0.33 -0.55 8.34 8.82 1f2pA1 PHE 219 HA -0.02 0.27 0.77 -0.75 4.62 4.88 1f2pA1 PHE 219 HB2 0.11 0.08 -0.20 -0.04 3.15 3.10 1f2pA1 PHE 219 HB3 0.06 -0.05 -0.07 -0.04 3.06 2.96 1f2pA1 PHE 219 HD2 -0.20 0.21 0.10 -0.04 7.28 7.36 1f2pA1 PHE 219 HE2 -0.37 -0.03 -0.05 -0.04 7.38 6.88 1f2pA1 PHE 219 HZ -0.37 -0.09 -0.04 -0.04 7.32 6.78 1f2pA1 THR 220 H -0.37 0.49 0.33 -0.55 8.28 8.19 1f2pA1 THR 220 HA -0.53 0.43 1.06 -0.75 4.39 4.59 1f2pA1 THR 220 HB -0.44 0.03 0.20 -0.04 4.32 4.06 1f2pA1 THR 220 HG23 -0.38 0.07 -0.09 -0.04 1.22 0.78 1f2pA1 GLY 221 H -2.47 0.02 -0.02 -0.55 8.43 5.42 1f2pA1 GLY 221 HA2 -1.38 -0.08 0.32 -0.51 4.01 2.36 1f2pA1 GLY 221 HA3 -1.01 0.27 0.73 -0.51 4.01 3.49 1f2pA1 ALA 222 H -0.19 0.04 0.04 -0.55 8.40 7.74 1f2pA1 ALA 222 HA -0.19 0.22 0.91 -0.75 4.34 4.53 1f2pA1 ALA 222 HB3 -0.65 0.03 0.10 -0.04 1.41 0.85 1f2pA1 GLY 223 H -0.36 0.14 0.16 -0.55 8.43 7.82 1f2pA1 GLY 223 HA2 0.07 0.17 0.43 -0.51 4.01 4.17 1f2pA1 GLY 223 HA3 0.09 0.06 0.34 -0.51 4.01 3.99 1f2pA1 TYR 224 H 0.29 -0.11 -0.16 -0.55 8.29 7.76 1f2pA1 TYR 224 HA 0.07 0.12 0.46 -0.75 4.56 4.45 1f2pA1 TYR 224 HB2 0.27 -0.14 -0.01 -0.04 3.06 3.15 1f2pA1 TYR 224 HB3 0.24 0.13 -0.04 -0.04 2.98 3.27 1f2pA1 TYR 224 HD2 0.05 -0.05 -0.04 -0.04 7.15 7.07 1f2pA1 TYR 224 HE2 0.00 0.04 -0.02 -0.04 6.85 6.83 1f2pA1 THR 225 H 0.06 0.11 0.10 -0.55 8.28 8.01 1f2pA1 THR 225 HA -0.14 0.18 0.40 -0.75 4.39 4.07 1f2pA1 THR 225 HB -0.03 -0.07 0.01 -0.04 4.32 4.19 1f2pA1 THR 225 HG23 -0.06 0.04 -0.37 -0.04 1.22 0.79 1f2pA1 LYS 226 H -0.43 0.67 0.15 -0.55 8.42 8.26 1f2pA1 LYS 226 HA -0.36 -0.02 0.41 -0.75 4.32 3.60 1f2pA1 LYS 226 HB2 -0.77 0.09 -0.00 -0.04 1.87 1.15 1f2pA1 LYS 226 HB3 -0.25 0.14 0.11 -0.04 1.79 1.75 1f2pA1 LYS 226 HG2 0.02 0.00 -0.33 -0.04 1.46 1.12 1f2pA1 LYS 226 HG3 0.19 -0.10 -0.12 -0.04 1.46 1.38 1f2pA1 LYS 226 HD2 -0.01 -0.04 -0.23 -0.04 1.69 1.36 1f2pA1 LYS 226 HD3 0.12 0.02 -0.32 -0.04 1.68 1.46 1f2pA1 LYS 226 HE2 0.45 -0.05 -0.25 -0.04 2.99 3.09 1f2pA1 LYS 226 HE3 0.19 -0.02 -0.25 -0.04 2.99 2.86 1f2pA1 SER 227 H 0.13 0.09 0.18 -0.55 8.46 8.31 1f2pA1 SER 227 HA 0.01 0.19 0.62 -0.75 4.49 4.56 1f2pA1 SER 227 HB2 0.04 -0.01 0.17 -0.04 3.95 4.11 1f2pA1 SER 227 HB3 0.09 0.15 0.13 -0.04 3.93 4.25 1f2pA1 ALA 228 H 0.01 0.21 0.17 -0.55 8.40 8.24 1f2pA1 ALA 228 HA -0.00 0.12 0.44 -0.75 4.34 4.15 1f2pA1 ALA 228 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1f2pA1 ALA 229 H -0.00 0.06 -0.14 -0.55 8.40 7.77 1f2pA1 ALA 229 HA -0.05 0.17 0.45 -0.75 4.34 4.15 1f2pA1 ALA 229 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 1f2pA1 GLN 230 H 0.02 -0.01 -0.29 -0.55 8.47 7.65 1f2pA1 GLN 230 HA -0.35 0.13 0.53 -0.75 4.36 3.92 1f2pA1 GLN 230 HB2 0.23 -0.08 0.10 -0.04 2.15 2.37 1f2pA1 GLN 230 HB3 0.59 0.12 -0.00 -0.04 2.02 2.69 1f2pA1 GLN 230 HG2 0.20 0.08 -0.01 -0.04 2.40 2.63 1f2pA1 GLN 230 HG3 0.11 -0.08 -0.02 -0.04 2.39 2.36 1f2pA1 GLN 230 HE21 0.62 -0.02 -0.03 -0.04 6.97 7.50 1f2pA1 GLN 230 HE22 0.61 0.05 -0.04 -0.04 7.69 8.28 1f2pA1 ALA 231 H 0.04 0.40 -0.29 -0.55 8.40 8.00 1f2pA1 ALA 231 HA 0.12 0.32 0.26 -0.75 4.34 4.29 1f2pA1 ALA 231 HB3 0.03 0.01 -0.11 -0.04 1.41 1.30 1f2pA1 GLN 232 H -0.04 0.22 -0.33 -0.55 8.47 7.78 1f2pA1 GLN 232 HA -0.02 0.05 0.42 -0.75 4.36 4.05 1f2pA1 GLN 232 HB2 -0.08 0.10 0.14 -0.04 2.15 2.26 1f2pA1 GLN 232 HB3 -0.06 -0.01 0.03 -0.04 2.02 1.94 1f2pA1 GLN 232 HG2 -0.03 0.22 0.08 -0.04 2.40 2.63 1f2pA1 GLN 232 HG3 -0.04 -0.08 0.00 -0.04 2.39 2.24 1f2pA1 GLN 232 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1f2pA1 GLN 232 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1f2pA1 LYS 233 H -0.23 0.24 -0.25 -0.55 8.42 7.63 1f2pA1 LYS 233 HA -0.17 0.18 0.75 -0.75 4.32 4.33 1f2pA1 LYS 233 HB2 -0.52 0.01 0.08 -0.04 1.87 1.40 1f2pA1 LYS 233 HB3 -0.37 -0.06 0.06 -0.04 1.79 1.37 1f2pA1 LYS 233 HG2 -0.79 0.03 0.17 -0.04 1.46 0.83 1f2pA1 LYS 233 HG3 -2.01 0.09 -0.06 -0.04 1.46 -0.56 1f2pA1 LYS 233 HD2 -1.70 -0.10 -0.08 -0.04 1.69 -0.23 1f2pA1 LYS 233 HD3 -1.00 0.04 -0.11 -0.04 1.68 0.57 1f2pA1 LYS 233 HE2 -0.35 0.02 -0.03 -0.04 2.99 2.59 1f2pA1 LYS 233 HE3 -0.40 -0.01 -0.06 -0.04 2.99 2.48 1f2pA1 TRP 234 H 0.05 0.32 -0.10 -0.55 7.97 7.69 1f2pA1 TRP 234 HA 0.04 0.20 0.96 -0.75 4.62 5.07 1f2pA1 TRP 234 HB2 0.06 0.12 0.04 -0.04 3.23 3.41 1f2pA1 TRP 234 HB3 0.13 -0.02 0.05 -0.04 3.23 3.36 1f2pA1 TRP 234 HD1 0.01 0.09 -0.05 -0.04 7.22 7.23 1f2pA1 TRP 234 HE1 -0.07 0.61 0.01 -0.04 10.20 10.71 1f2pA1 TRP 234 HE3 0.07 0.15 0.01 -0.04 7.59 7.77 1f2pA1 TRP 234 HZ2 -0.20 0.09 -0.13 -0.04 7.44 7.16 1f2pA1 TRP 234 HZ3 0.07 -0.09 -0.01 -0.04 7.13 7.06 1f2pA1 TRP 234 HH2 -0.33 -0.04 -0.10 -0.04 7.19 6.68 1f2pA1 GLY 235 H 0.13 0.39 -0.03 -0.55 8.43 8.36 1f2pA1 GLY 235 HA2 0.08 0.06 0.35 -0.51 4.01 3.99 1f2pA1 GLY 235 HA3 0.11 0.04 0.63 -0.51 4.01 4.28 1f2pA1 GLY 236 H 0.06 0.08 0.16 -0.55 8.43 8.19 1f2pA1 GLY 236 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 1f2pA1 GLY 236 HA3 0.06 0.15 0.65 -0.51 4.01 4.36 1f2pA1 THR 237 H 0.01 0.21 0.07 -0.55 8.28 8.02 1f2pA1 THR 237 HA 0.00 0.17 0.99 -0.75 4.39 4.80 1f2pA1 THR 237 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1f2pA1 THR 237 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.09 1f2pA1 ALA 238 H -0.00 0.14 0.03 -0.55 8.40 8.02 1f2pA1 ALA 238 HA -0.03 0.14 0.29 -0.75 4.34 3.98 1f2pA1 ALA 238 HB3 -0.01 -0.02 -0.07 -0.04 1.41 1.27 1f2pA1 GLY 239 H -0.06 0.68 0.23 -0.55 8.43 8.74 1f2pA1 GLY 239 HA2 -0.04 -0.06 0.32 -0.51 4.01 3.73 1f2pA1 GLY 239 HA3 -0.03 0.11 0.56 -0.51 4.01 4.14 1f2pA1 GLN 240 H -0.08 0.40 -0.26 -0.55 8.47 7.99 1f2pA1 GLN 240 HA -0.04 0.15 0.89 -0.75 4.36 4.60 1f2pA1 GLN 240 HB2 -0.05 0.12 0.00 -0.04 2.15 2.18 1f2pA1 GLN 240 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.94 1f2pA1 GLN 240 HG2 -0.02 0.05 -0.28 -0.04 2.40 2.11 1f2pA1 GLN 240 HG3 -0.01 -0.03 -0.07 -0.04 2.39 2.24 1f2pA1 GLN 240 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1f2pA1 GLN 240 HE22 -0.01 0.02 -0.14 -0.04 7.69 7.52 1f2pA1 ALA 241 H -0.03 0.07 0.05 -0.55 8.40 7.95 1f2pA1 ALA 241 HA -0.10 0.21 0.37 -0.75 4.34 4.07 1f2pA1 ALA 241 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.28 1f2pA1 PHE 242 H 0.01 0.39 0.13 -0.55 8.34 8.31 1f2pA1 PHE 242 HA -0.03 0.35 0.48 -0.75 4.62 4.67 1f2pA1 PHE 242 HB2 -0.13 -0.13 -0.24 -0.04 3.15 2.61 1f2pA1 PHE 242 HB3 -0.15 0.13 -0.02 -0.04 3.06 2.98 1f2pA1 PHE 242 HD2 -0.03 0.12 -0.05 -0.04 7.28 7.28 1f2pA1 PHE 242 HE2 0.20 -0.02 -0.24 -0.04 7.38 7.29 1f2pA1 PHE 242 HZ 0.34 -0.06 -0.11 -0.04 7.32 7.45 1f2pA1 ASP 243 H 0.09 0.50 -0.24 -0.55 8.40 8.20 1f2pA1 ASP 243 HA 0.05 0.13 0.74 -0.75 4.63 4.79 1f2pA1 ASP 243 HB2 0.02 0.16 -0.12 -0.04 2.71 2.72 1f2pA1 ASP 243 HB3 0.03 -0.09 0.09 -0.04 2.70 2.68 1f2pA1 ARG 244 H 0.04 0.29 -0.06 -0.55 8.46 8.18 1f2pA1 ARG 244 HA 0.06 0.12 0.51 -0.75 4.34 4.28 1f2pA1 ARG 244 HB2 0.03 0.01 0.04 -0.04 1.90 1.94 1f2pA1 ARG 244 HB3 0.04 0.02 0.02 -0.04 1.80 1.84 1f2pA1 ARG 244 HG2 0.02 -0.00 0.07 -0.04 1.67 1.71 1f2pA1 ARG 244 HG3 0.01 0.06 -0.02 -0.04 1.67 1.67 1f2pA1 ARG 244 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 1f2pA1 ARG 244 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1f2pA1 CYS 245 H 0.09 0.02 -0.45 -0.55 8.50 7.60 1f2pA1 CYS 245 HA 0.08 0.25 0.66 -0.75 4.58 4.82 1f2pA1 CYS 245 HB2 0.07 0.01 -0.11 -0.04 2.97 2.90 1f2pA1 CYS 245 HB3 0.07 -0.17 -0.33 -0.04 2.97 2.50 1f2pA1 TYR 246 H 0.21 0.35 -0.32 -0.55 8.29 7.98 1f2pA1 TYR 246 HA 0.05 -0.10 0.40 -0.75 4.56 4.16 1f2pA1 TYR 246 HB2 0.02 0.06 0.04 -0.04 3.06 3.13 1f2pA1 TYR 246 HB3 0.00 0.10 0.05 -0.04 2.98 3.10 1f2pA1 TYR 246 HD2 -0.05 -0.00 0.01 -0.04 7.15 7.07 1f2pA1 TYR 246 HE2 -0.14 0.03 -0.00 -0.04 6.85 6.70 1f2pA1 HIS 247 H 0.08 0.04 0.23 -0.55 8.41 8.22 1f2pA1 HIS 247 HA -0.11 -0.06 0.35 -0.75 4.63 4.06 1f2pA1 HIS 247 HB2 -0.38 0.20 -0.12 -0.04 3.26 2.92 1f2pA1 HIS 247 HB3 -0.18 -0.00 0.24 -0.04 3.20 3.22 1f2pA1 HIS 247 HD2 -0.18 -0.04 0.12 -0.04 6.97 6.82 1f2pA1 HIS 247 HE1 -0.09 0.07 0.00 -0.04 7.75 7.69 1f2pA1 SER 248 H 0.09 0.35 -0.22 -0.55 8.46 8.12 1f2pA1 SER 248 HA 0.04 0.26 0.80 -0.75 4.49 4.83 1f2pA1 SER 248 HB2 0.06 -0.09 -0.07 -0.04 3.95 3.82 1f2pA1 SER 248 HB3 0.05 -0.05 0.07 -0.04 3.93 3.96 1f2pA1 SER 249 H 0.03 0.22 0.13 -0.55 8.46 8.29 1f2pA1 SER 249 HA 0.03 0.20 0.49 -0.75 4.49 4.46 1f2pA1 SER 249 HB2 0.02 0.04 0.19 -0.04 3.95 4.15 1f2pA1 SER 249 HB3 0.02 0.14 0.21 -0.04 3.93 4.26 1f2pA1 CYS 250 H 0.04 0.05 -0.31 -0.55 8.50 7.74 1f2pA1 CYS 250 HA 0.03 0.22 0.63 -0.75 4.58 4.71 1f2pA1 CYS 250 HB2 0.03 -0.01 0.13 -0.04 2.97 3.09 1f2pA1 CYS 250 HB3 0.03 0.06 0.02 -0.04 2.97 3.04 1f2pA1 ASP 251 H 0.05 0.45 -0.52 -0.55 8.40 7.84 1f2pA1 ASP 251 HA 0.06 0.10 0.62 -0.75 4.63 4.66 1f2pA1 ASP 251 HB2 0.10 0.26 0.18 -0.04 2.71 3.20 1f2pA1 ASP 251 HB3 0.08 -0.01 0.25 -0.04 2.70 2.98 1f2pA1 SER 252 H 0.04 0.52 -0.11 -0.55 8.46 8.37 1f2pA1 SER 252 HA 0.03 0.18 0.68 -0.75 4.49 4.63 1f2pA1 SER 252 HB2 0.02 -0.03 0.15 -0.04 3.95 4.04 1f2pA1 SER 252 HB3 0.02 0.16 -0.06 -0.04 3.93 4.01 1f2pA1 LEU 253 H 0.01 0.23 0.10 -0.55 8.37 8.16 1f2pA1 LEU 253 HA 0.01 0.09 0.32 -0.75 4.35 4.01 1f2pA1 LEU 253 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1f2pA1 LEU 253 HB3 0.00 0.06 0.01 -0.04 1.64 1.67 1f2pA1 LEU 253 HG -0.00 -0.05 0.03 -0.04 1.64 1.58 1f2pA1 LEU 253 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 1f2pA1 LEU 253 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.65 1f2pA1 SER 254 H 0.01 0.02 -0.34 -0.55 8.46 7.61 1f2pA1 SER 254 HA 0.01 0.19 0.59 -0.75 4.49 4.52 1f2pA1 SER 254 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 1f2pA1 SER 254 HB3 0.01 0.00 0.05 -0.04 3.93 3.96 1f2pA1 ASN 255 H 0.02 0.38 -0.45 -0.55 8.53 7.94 1f2pA1 ASN 255 HA 0.03 0.18 0.56 -0.75 4.76 4.77 1f2pA1 ASN 255 HB2 0.04 0.10 0.20 -0.04 2.88 3.18 1f2pA1 ASN 255 HB3 0.04 -0.03 0.18 -0.04 2.79 2.94 1f2pA1 ASN 255 HD21 0.08 -0.09 -0.04 -0.04 7.03 6.94 1f2pA1 ASN 255 HD22 0.07 -0.16 0.07 -0.04 7.74 7.68 1f2pA1 ILE 256 H 0.02 0.43 -0.43 -0.55 8.25 7.72 1f2pA1 ILE 256 HA 0.01 0.31 0.89 -0.75 4.18 4.64 1f2pA1 ILE 256 HB 0.01 0.10 -0.08 -0.04 1.89 1.88 1f2pA1 ILE 256 HG12 0.02 -0.06 -0.67 -0.04 1.49 0.74 1f2pA1 ILE 256 HG13 0.02 -0.01 -0.21 -0.04 1.21 0.97 1f2pA1 ILE 256 HG23 0.01 -0.04 -0.32 -0.04 0.93 0.54 1f2pA1 ILE 256 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 1f2pA1 ASN 257 H -0.01 0.55 0.01 -0.55 8.53 8.54 1f2pA1 ASN 257 HA 0.01 0.17 0.84 -0.75 4.76 5.03 1f2pA1 ASN 257 HB2 -0.01 0.15 0.06 -0.04 2.88 3.04 1f2pA1 ASN 257 HB3 -0.03 0.00 0.04 -0.04 2.79 2.76 1f2pA1 ASN 257 HD21 0.03 0.00 0.06 -0.04 7.03 7.08 1f2pA1 ASN 257 HD22 0.01 0.14 0.12 -0.04 7.74 7.98 1f2pA1 ASP 258 H 0.01 0.28 0.08 -0.55 8.40 8.22 1f2pA1 ASP 258 HA 0.01 0.04 0.35 -0.75 4.63 4.29 1f2pA1 ASP 258 HB2 0.01 0.02 0.11 -0.04 2.71 2.82 1f2pA1 ASP 258 HB3 0.01 0.02 -0.03 -0.04 2.70 2.65 1f2pA1 THR 259 H 0.03 0.14 -0.11 -0.55 8.28 7.79 1f2pA1 THR 259 HA 0.05 0.09 0.50 -0.75 4.39 4.26 1f2pA1 THR 259 HB 0.08 0.02 0.05 -0.04 4.32 4.43 1f2pA1 THR 259 HG23 0.09 0.03 -0.07 -0.04 1.22 1.22 1f2pA1 ALA 260 H 0.05 0.12 -0.22 -0.55 8.40 7.80 1f2pA1 ALA 260 HA 0.25 0.10 0.45 -0.75 4.34 4.38 1f2pA1 ALA 260 HB3 -0.15 0.03 0.03 -0.04 1.41 1.28 1f2pA1 LEU 261 H 0.02 0.40 -0.09 -0.55 8.37 8.16 1f2pA1 LEU 261 HA 0.02 0.09 0.37 -0.75 4.35 4.08 1f2pA1 LEU 261 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 1f2pA1 LEU 261 HB3 0.02 0.07 0.11 -0.04 1.64 1.80 1f2pA1 LEU 261 HG 0.01 0.02 -0.18 -0.04 1.64 1.45 1f2pA1 LEU 261 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1f2pA1 LEU 261 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1f2pA1 ASP 262 H 0.04 0.50 -0.22 -0.55 8.40 8.17 1f2pA1 ASP 262 HA 0.01 -0.02 0.36 -0.75 4.63 4.22 1f2pA1 ASP 262 HB2 0.02 0.03 0.16 -0.04 2.71 2.88 1f2pA1 ASP 262 HB3 0.04 0.11 0.21 -0.04 2.70 3.02 1f2pA1 ARG 263 H 0.10 0.57 -0.02 -0.55 8.46 8.56 1f2pA1 ARG 263 HA 0.07 0.04 0.38 -0.75 4.34 4.08 1f2pA1 ARG 263 HB2 0.30 0.06 0.16 -0.04 1.90 2.38 1f2pA1 ARG 263 HB3 0.19 -0.01 -0.02 -0.04 1.80 1.92 1f2pA1 ARG 263 HG2 0.02 0.00 0.03 -0.04 1.67 1.68 1f2pA1 ARG 263 HG3 0.07 0.03 0.10 -0.04 1.67 1.83 1f2pA1 ARG 263 HD2 0.13 -0.04 -0.10 -0.04 3.22 3.17 1f2pA1 ARG 263 HD3 -0.09 0.01 -0.03 -0.04 3.22 3.07 1f2pA1 ASN 264 H 0.15 0.63 -0.10 -0.55 8.53 8.67 1f2pA1 ASN 264 HA 0.20 0.03 0.49 -0.75 4.76 4.73 1f2pA1 ASN 264 HB2 0.09 0.20 0.14 -0.04 2.88 3.27 1f2pA1 ASN 264 HB3 0.12 -0.13 -0.00 -0.04 2.79 2.73 1f2pA1 ASN 264 HD21 -0.10 -0.05 -0.01 -0.04 7.03 6.83 1f2pA1 ASN 264 HD22 0.00 0.33 0.04 -0.04 7.74 8.08 1f2pA1 SER 265 H 0.01 0.58 -0.15 -0.55 8.46 8.36 1f2pA1 SER 265 HA -0.11 -0.03 0.48 -0.75 4.49 4.08 1f2pA1 SER 265 HB2 -0.03 0.13 0.13 -0.04 3.95 4.14 1f2pA1 SER 265 HB3 -0.05 -0.05 -0.02 -0.04 3.93 3.77 1f2pA1 ASP 266 H -0.06 0.61 -0.07 -0.55 8.40 8.34 1f2pA1 ASP 266 HA -0.16 -0.01 0.50 -0.75 4.63 4.21 1f2pA1 ASP 266 HB2 -0.04 0.13 0.16 -0.04 2.71 2.93 1f2pA1 ASP 266 HB3 -0.11 0.02 0.02 -0.04 2.70 2.59 1f2pA1 ALA 267 H -0.22 0.51 -0.16 -0.55 8.40 7.98 1f2pA1 ALA 267 HA -0.95 0.05 0.46 -0.75 4.34 3.16 1f2pA1 ALA 267 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1f2pA1 ALA 268 H -0.04 0.52 -0.20 -0.55 8.40 8.13 1f2pA1 ALA 268 HA 0.35 -0.04 0.40 -0.75 4.34 4.29 1f2pA1 ALA 268 HB3 -0.44 0.03 0.05 -0.04 1.41 1.01 1f2pA1 ALA 269 H -0.08 0.44 -0.19 -0.55 8.40 8.02 1f2pA1 ALA 269 HA 0.19 -0.00 0.39 -0.75 4.34 4.16 1f2pA1 ALA 269 HB3 -0.09 0.04 0.07 -0.04 1.41 1.39 1f2pA1 HIS 270 H -0.11 0.47 -0.20 -0.55 8.41 8.03 1f2pA1 HIS 270 HA -0.10 0.07 0.38 -0.75 4.63 4.23 1f2pA1 HIS 270 HB2 -0.47 0.08 0.12 -0.04 3.26 2.95 1f2pA1 HIS 270 HB3 -0.35 0.06 0.18 -0.04 3.20 3.04 1f2pA1 HIS 270 HD2 0.01 0.03 -0.16 -0.04 6.97 6.81 1f2pA1 HIS 270 HE1 0.05 -0.00 -0.01 -0.04 7.75 7.74 1f2pA1 ALA 271 H 0.04 0.57 -0.19 -0.55 8.40 8.28 1f2pA1 ALA 271 HA -0.15 0.01 0.32 -0.75 4.34 3.77 1f2pA1 ALA 271 HB3 -0.36 -0.01 0.01 -0.04 1.41 1.01 1f2pA1 ILE 272 H 0.09 0.52 -0.19 -0.55 8.25 8.12 1f2pA1 ILE 272 HA -0.00 -0.01 0.31 -0.75 4.18 3.72 1f2pA1 ILE 272 HB 0.21 0.08 0.08 -0.04 1.89 2.22 1f2pA1 ILE 272 HG12 0.04 -0.04 -0.10 -0.04 1.49 1.35 1f2pA1 ILE 272 HG13 0.12 0.07 0.00 -0.04 1.21 1.36 1f2pA1 ILE 272 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.71 1f2pA1 ILE 272 HD13 0.22 -0.04 -0.14 -0.04 0.88 0.89 1f2pA1 TRP 273 H 0.33 0.58 -0.18 -0.55 7.97 8.15 1f2pA1 TRP 273 HA -0.02 0.02 0.40 -0.75 4.62 4.27 1f2pA1 TRP 273 HB2 -0.21 0.16 0.17 -0.04 3.23 3.31 1f2pA1 TRP 273 HB3 -0.22 0.01 -0.03 -0.04 3.23 2.96 1f2pA1 TRP 273 HD1 -0.47 -0.02 -0.03 -0.04 7.22 6.66 1f2pA1 TRP 273 HE1 -0.87 -0.01 -0.05 -0.04 10.20 9.23 1f2pA1 TRP 273 HE3 -0.12 0.20 0.04 -0.04 7.59 7.67 1f2pA1 TRP 273 HZ2 -0.22 0.02 -0.05 -0.04 7.44 7.14 1f2pA1 TRP 273 HZ3 -0.08 -0.05 -0.05 -0.04 7.13 6.91 1f2pA1 TRP 273 HH2 -0.10 -0.04 -0.39 -0.04 7.19 6.61 1f2pA1 THR 274 H -0.03 0.54 -0.08 -0.55 8.28 8.17 1f2pA1 THR 274 HA -0.00 0.03 0.32 -0.75 4.39 3.98 1f2pA1 THR 274 HB -0.14 0.02 0.14 -0.04 4.32 4.30 1f2pA1 THR 274 HG23 -0.04 -0.03 -0.13 -0.04 1.22 0.98 1f2pA1 LEU 275 H -0.05 0.61 -0.11 -0.55 8.37 8.28 1f2pA1 LEU 275 HA -0.02 0.05 0.53 -0.75 4.35 4.15 1f2pA1 LEU 275 HB2 -0.06 0.10 -0.04 -0.04 1.64 1.60 1f2pA1 LEU 275 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.51 1f2pA1 LEU 275 HG -0.10 0.04 0.01 -0.04 1.64 1.55 1f2pA1 LEU 275 HD13 -0.15 -0.03 -0.12 -0.04 0.93 0.59 1f2pA1 LEU 275 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.66 1f2pA1 SER 276 H 0.01 0.38 -0.50 -0.55 8.46 7.80 1f2pA1 SER 276 HA -0.03 0.17 0.97 -0.75 4.49 4.84 1f2pA1 SER 276 HB2 -0.09 -0.06 0.13 -0.04 3.95 3.89 1f2pA1 SER 276 HB3 -0.07 -0.02 -0.01 -0.04 3.93 3.79 1f2pA1 SER 277 H 0.04 0.47 -0.18 -0.55 8.46 8.24 1f2pA1 SER 277 HA 0.02 0.08 0.73 -0.75 4.49 4.57 1f2pA1 SER 277 HB2 0.17 0.17 -0.01 -0.04 3.95 4.23 1f2pA1 SER 277 HB3 0.11 -0.00 0.09 -0.04 3.93 4.08