============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 -3.616 -3.974 4.502 -99.200 -91.000 TRP 5 1.040 1.189 -6.240 -0.683 -99.200 -91.000 TRP6 5 1.020 -0.956 -6.945 0.004 -99.200 -91.000 HIS 18 0.900 14.495 1.289 -2.182 -99.200 -91.000 TRP 21 1.040 9.454 -3.968 -7.541 -99.200 -91.000 TRP6 21 1.020 9.436 -5.509 -5.751 -99.200 -91.000 HIS 22 0.900 12.690 2.019 -13.716 -99.200 -91.000 HIS 28 0.900 2.830 5.484 -14.961 -99.200 -91.000 TYR 29 0.840 -2.181 -1.396 -8.685 -99.200 -91.000 PHE 30 1.000 1.211 4.081 -4.138 -99.200 -91.000 TYR 46 0.840 8.668 12.416 5.307 -99.200 -91.000 PHE 49 1.000 4.235 7.976 -1.823 -99.200 -91.000 HIS 64 0.900 3.371 2.572 17.854 -99.200 -91.000 TYR 68 0.840 8.857 11.239 11.348 -99.200 -91.000 HIS 77 0.900 1.451 11.476 15.887 -99.200 -91.000 PHE 83 1.000 -10.102 1.349 11.007 -99.200 -91.000 TYR 85 0.840 -9.154 12.948 7.680 -99.200 -91.000 HIS 89 0.900 -13.728 13.950 5.042 -99.200 -91.000 PHE 103 1.000 0.630 -2.425 3.740 -99.200 -91.000 PHE 106 1.000 -5.433 1.737 10.735 -99.200 -91.000 PHE 122 1.000 11.846 -8.313 -8.841 -99.200 -91.000 TRP 133 1.040 -2.378 -14.912 1.041 -99.200 -91.000 TRP6 133 1.020 -2.997 -12.891 -0.011 -99.200 -91.000 PHE 136 1.000 -8.996 -10.555 4.677 -99.200 -91.000 HIS 153 0.900 3.312 -5.188 -13.490 -99.200 -91.000 TYR 155 0.840 -1.624 -4.276 -11.667 -99.200 -91.000 TRP 158 1.040 -6.673 -11.536 -2.789 -99.200 -91.000 TRP6 158 1.020 -6.971 -13.873 -2.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hm9A17 THR 1 HA 0.05 0.08 0.33 -0.75 4.39 4.10 2hm9A17 THR 1 HB 0.22 -0.04 0.17 -0.04 4.32 4.63 2hm9A17 THR 1 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 2hm9A17 ALA 2 H 0.13 0.51 0.40 -0.55 8.40 8.90 2hm9A17 ALA 2 HA 0.25 0.26 1.11 -0.75 4.34 5.21 2hm9A17 ALA 2 HB3 0.15 0.02 -0.02 -0.04 1.41 1.52 2hm9A17 PHE 3 H 0.43 0.63 0.35 -0.55 8.34 9.20 2hm9A17 PHE 3 HA 0.42 0.09 0.99 -0.75 4.62 5.36 2hm9A17 PHE 3 HB2 0.28 0.19 0.31 -0.04 3.15 3.90 2hm9A17 PHE 3 HB3 0.57 -0.06 0.11 -0.04 3.06 3.64 2hm9A17 PHE 3 HD2 0.03 -0.01 -0.22 -0.04 7.28 7.04 2hm9A17 PHE 3 HE2 -0.05 -0.00 -0.20 -0.04 7.38 7.09 2hm9A17 PHE 3 HZ 0.20 0.25 -0.03 -0.04 7.32 7.69 2hm9A17 LEU 4 H 0.45 0.50 0.24 -0.55 8.37 9.01 2hm9A17 LEU 4 HA 0.30 0.20 1.10 -0.75 4.35 5.20 2hm9A17 LEU 4 HB2 0.22 -0.01 -0.18 -0.04 1.64 1.63 2hm9A17 LEU 4 HB3 0.38 0.01 0.01 -0.04 1.64 2.00 2hm9A17 LEU 4 HG 0.49 -0.05 -0.21 -0.04 1.64 1.82 2hm9A17 LEU 4 HD13 0.11 0.01 -0.05 -0.04 0.93 0.96 2hm9A17 LEU 4 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 2hm9A17 TRP 5 H 0.11 0.50 0.22 -0.55 7.97 8.25 2hm9A17 TRP 5 HA 0.20 0.10 0.56 -0.75 4.62 4.73 2hm9A17 TRP 5 HB2 0.05 -0.07 0.08 -0.04 3.23 3.25 2hm9A17 TRP 5 HB3 -0.22 0.03 -0.36 -0.04 3.23 2.63 2hm9A17 TRP 5 HD1 0.08 0.10 -0.48 -0.04 7.22 6.88 2hm9A17 TRP 5 HE1 0.10 0.01 -0.21 -0.04 10.20 10.06 2hm9A17 TRP 5 HE3 -0.08 -0.09 -0.30 -0.04 7.59 7.08 2hm9A17 TRP 5 HZ2 0.29 -0.00 -0.15 -0.04 7.44 7.53 2hm9A17 TRP 5 HZ3 0.21 -0.06 -0.13 -0.04 7.13 7.11 2hm9A17 TRP 5 HH2 -0.07 -0.01 -0.20 -0.04 7.19 6.86 2hm9A17 ALA 6 H 0.44 0.20 0.18 -0.55 8.40 8.68 2hm9A17 ALA 6 HA 0.00 0.09 1.12 -0.75 4.34 4.79 2hm9A17 ALA 6 HB3 0.29 0.00 0.00 -0.04 1.41 1.66 2hm9A17 GLN 7 H 0.05 0.92 0.42 -0.55 8.47 9.32 2hm9A17 GLN 7 HA 0.40 0.20 0.89 -0.75 4.36 5.09 2hm9A17 GLN 7 HB2 0.31 -0.06 -0.19 -0.04 2.15 2.17 2hm9A17 GLN 7 HB3 0.63 -0.08 -0.30 -0.04 2.02 2.23 2hm9A17 GLN 7 HG2 0.19 0.05 -0.05 -0.04 2.40 2.54 2hm9A17 GLN 7 HG3 0.17 0.29 -0.28 -0.04 2.39 2.53 2hm9A17 GLN 7 HE21 0.19 0.13 -0.12 -0.04 6.97 7.13 2hm9A17 GLN 7 HE22 0.35 -0.04 -0.08 -0.04 7.69 7.88 2hm9A17 ASP 8 H 0.16 0.43 0.20 -0.55 8.40 8.64 2hm9A17 ASP 8 HA -0.24 0.15 0.74 -0.75 4.63 4.54 2hm9A17 ASP 8 HB2 0.27 0.03 0.26 -0.04 2.71 3.23 2hm9A17 ASP 8 HB3 -0.03 0.07 0.09 -0.04 2.70 2.79 2hm9A17 ARG 9 H 0.06 0.36 0.20 -0.55 8.46 8.53 2hm9A17 ARG 9 HA 0.01 0.10 0.36 -0.75 4.34 4.06 2hm9A17 ARG 9 HB2 0.01 -0.02 0.04 -0.04 1.90 1.88 2hm9A17 ARG 9 HB3 0.00 0.23 0.13 -0.04 1.80 2.12 2hm9A17 ARG 9 HG2 0.05 0.01 -0.00 -0.04 1.67 1.69 2hm9A17 ARG 9 HG3 0.04 -0.08 0.01 -0.04 1.67 1.59 2hm9A17 ARG 9 HD2 -0.01 0.26 0.05 -0.04 3.22 3.47 2hm9A17 ARG 9 HD3 -0.01 -0.14 0.01 -0.04 3.22 3.03 2hm9A17 ASP 10 H 0.09 -0.01 -0.05 -0.55 8.40 7.88 2hm9A17 ASP 10 HA 0.05 0.11 0.42 -0.75 4.63 4.46 2hm9A17 ASP 10 HB2 0.11 -0.07 0.20 -0.04 2.71 2.90 2hm9A17 ASP 10 HB3 0.08 0.01 -0.02 -0.04 2.70 2.74 2hm9A17 GLY 11 H 0.12 -0.08 -0.24 -0.55 8.43 7.69 2hm9A17 GLY 11 HA2 0.15 0.14 0.19 -0.51 4.01 3.98 2hm9A17 GLY 11 HA3 0.11 0.22 0.84 -0.51 4.01 4.67 2hm9A17 LEU 12 H 0.16 -0.07 0.10 -0.55 8.37 8.01 2hm9A17 LEU 12 HA 0.11 -0.00 0.77 -0.75 4.35 4.47 2hm9A17 LEU 12 HB2 0.11 0.04 0.05 -0.04 1.64 1.81 2hm9A17 LEU 12 HB3 0.21 -0.02 0.05 -0.04 1.64 1.84 2hm9A17 LEU 12 HG 0.08 -0.04 0.18 -0.04 1.64 1.82 2hm9A17 LEU 12 HD13 0.04 -0.11 -0.13 -0.04 0.93 0.69 2hm9A17 LEU 12 HD23 0.16 -0.05 -0.41 -0.04 0.89 0.55 2hm9A17 ILE 13 H 0.10 0.18 0.28 -0.55 8.25 8.25 2hm9A17 ILE 13 HA 0.41 0.31 0.88 -0.75 4.18 5.02 2hm9A17 ILE 13 HB 0.15 0.09 0.06 -0.04 1.89 2.15 2hm9A17 ILE 13 HG12 0.01 0.04 -0.18 -0.04 1.49 1.33 2hm9A17 ILE 13 HG13 -0.05 0.03 -0.32 -0.04 1.21 0.83 2hm9A17 ILE 13 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.89 2hm9A17 ILE 13 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.69 2hm9A17 GLY 14 H -0.04 0.31 0.13 -0.55 8.43 8.28 2hm9A17 GLY 14 HA2 -0.43 0.05 0.24 -0.51 4.01 3.35 2hm9A17 GLY 14 HA3 -0.49 0.27 0.46 -0.51 4.01 3.74 2hm9A17 LYS 15 H -0.55 0.80 0.19 -0.55 8.42 8.31 2hm9A17 LYS 15 HA -0.13 -0.16 1.03 -0.75 4.32 4.31 2hm9A17 LYS 15 HB2 -0.14 0.03 0.07 -0.04 1.87 1.79 2hm9A17 LYS 15 HB3 -0.30 0.16 0.14 -0.04 1.79 1.76 2hm9A17 LYS 15 HG2 -0.04 0.07 -0.11 -0.04 1.46 1.34 2hm9A17 LYS 15 HG3 -0.04 -0.20 0.16 -0.04 1.46 1.34 2hm9A17 LYS 15 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2hm9A17 LYS 15 HD3 0.01 0.06 0.02 -0.04 1.68 1.73 2hm9A17 LYS 15 HE2 0.17 0.05 -0.05 -0.04 2.99 3.11 2hm9A17 LYS 15 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 2hm9A17 ASP 16 H -0.07 0.11 0.09 -0.55 8.40 7.98 2hm9A17 ASP 16 HA -0.02 0.04 0.31 -0.75 4.63 4.20 2hm9A17 ASP 16 HB2 0.06 0.05 -0.39 -0.04 2.71 2.39 2hm9A17 ASP 16 HB3 0.07 0.07 0.26 -0.04 2.70 3.06 2hm9A17 GLY 17 H -0.10 -0.04 -0.59 -0.55 8.43 7.16 2hm9A17 GLY 17 HA2 -0.05 -0.09 0.20 -0.51 4.01 3.56 2hm9A17 GLY 17 HA3 -0.03 0.13 0.54 -0.51 4.01 4.14 2hm9A17 HIS 18 H -0.02 0.26 -0.66 -0.55 8.41 7.44 2hm9A17 HIS 18 HA -0.13 0.10 0.45 -0.75 4.63 4.29 2hm9A17 HIS 18 HB2 -0.12 0.12 0.05 -0.04 3.26 3.27 2hm9A17 HIS 18 HB3 -0.09 0.02 0.06 -0.04 3.20 3.15 2hm9A17 HIS 18 HD2 -0.07 -0.03 0.03 -0.04 6.97 6.85 2hm9A17 HIS 18 HE1 -0.11 -0.01 -0.14 -0.04 7.75 7.45 2hm9A17 LEU 19 H -0.14 0.17 0.11 -0.55 8.37 7.97 2hm9A17 LEU 19 HA -0.83 0.15 0.59 -0.75 4.35 3.50 2hm9A17 LEU 19 HB2 -0.25 0.00 0.18 -0.04 1.64 1.53 2hm9A17 LEU 19 HB3 -0.84 0.01 0.07 -0.04 1.64 0.83 2hm9A17 LEU 19 HG -0.21 0.00 0.04 -0.04 1.64 1.43 2hm9A17 LEU 19 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 2hm9A17 LEU 19 HD23 -0.16 -0.00 0.05 -0.04 0.89 0.74 2hm9A17 PRO 20 HA -0.00 0.09 0.37 -0.51 4.44 4.39 2hm9A17 PRO 20 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.24 2hm9A17 PRO 20 HB3 -0.19 -0.00 0.12 -0.04 2.02 1.91 2hm9A17 PRO 20 HG2 -0.46 -0.00 0.06 -0.04 2.03 1.59 2hm9A17 PRO 20 HG3 -0.30 -0.01 0.02 -0.04 2.03 1.70 2hm9A17 PRO 20 HD2 -1.45 0.25 0.40 -0.04 3.68 2.83 2hm9A17 PRO 20 HD3 -0.72 0.04 0.47 -0.04 3.65 3.40 2hm9A17 TRP 21 H -1.00 0.09 -0.17 -0.55 7.97 6.35 2hm9A17 TRP 21 HA 0.12 0.08 0.53 -0.75 4.62 4.60 2hm9A17 TRP 21 HB2 -0.15 0.00 -0.13 -0.04 3.23 2.91 2hm9A17 TRP 21 HB3 -0.44 0.01 -0.02 -0.04 3.23 2.74 2hm9A17 TRP 21 HD1 -0.17 -0.13 -0.17 -0.04 7.22 6.72 2hm9A17 TRP 21 HE1 -0.15 -0.00 -0.06 -0.04 10.20 9.94 2hm9A17 TRP 21 HE3 -0.86 -0.05 -0.09 -0.04 7.59 6.55 2hm9A17 TRP 21 HZ2 -0.08 0.03 -0.16 -0.04 7.44 7.20 2hm9A17 TRP 21 HZ3 -0.10 -0.12 -0.23 -0.04 7.13 6.64 2hm9A17 TRP 21 HH2 -0.05 0.08 0.04 -0.04 7.19 7.21 2hm9A17 HIS 22 H 0.33 0.14 0.09 -0.55 8.41 8.42 2hm9A17 HIS 22 HA 0.09 0.20 0.73 -0.75 4.63 4.89 2hm9A17 HIS 22 HB2 0.07 0.09 0.06 -0.04 3.26 3.45 2hm9A17 HIS 22 HB3 0.09 -0.04 0.24 -0.04 3.20 3.45 2hm9A17 HIS 22 HD2 0.03 0.06 -0.03 -0.04 6.97 6.99 2hm9A17 HIS 22 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2hm9A17 LEU 23 H 0.12 0.38 -0.12 -0.55 8.37 8.20 2hm9A17 LEU 23 HA -0.14 0.24 0.95 -0.75 4.35 4.64 2hm9A17 LEU 23 HB2 -0.07 0.06 -0.14 -0.04 1.64 1.45 2hm9A17 LEU 23 HB3 -0.07 -0.01 0.14 -0.04 1.64 1.67 2hm9A17 LEU 23 HG -0.23 -0.38 0.05 -0.04 1.64 1.04 2hm9A17 LEU 23 HD13 -0.06 0.04 0.09 -0.04 0.93 0.96 2hm9A17 LEU 23 HD23 -0.93 0.12 0.03 -0.04 0.89 0.06 2hm9A17 PRO 24 HA -0.04 0.09 0.31 -0.51 4.44 4.29 2hm9A17 PRO 24 HB2 -0.19 0.02 -0.02 -0.04 2.28 2.04 2hm9A17 PRO 24 HB3 -0.13 0.09 0.06 -0.04 2.02 2.00 2hm9A17 PRO 24 HG2 -0.22 0.06 0.04 -0.04 2.03 1.87 2hm9A17 PRO 24 HG3 -0.28 0.08 0.02 -0.04 2.03 1.81 2hm9A17 PRO 24 HD2 -0.35 0.14 0.12 -0.04 3.68 3.54 2hm9A17 PRO 24 HD3 -1.09 0.13 -0.47 -0.04 3.65 2.18 2hm9A17 ASP 25 H -0.08 0.07 -0.58 -0.55 8.40 7.26 2hm9A17 ASP 25 HA 0.01 0.11 0.38 -0.75 4.63 4.38 2hm9A17 ASP 25 HB2 0.07 -0.01 0.03 -0.04 2.71 2.76 2hm9A17 ASP 25 HB3 0.19 -0.00 0.04 -0.04 2.70 2.89 2hm9A17 ASP 26 H -0.11 0.18 -0.02 -0.55 8.40 7.91 2hm9A17 ASP 26 HA 0.40 0.08 0.37 -0.75 4.63 4.72 2hm9A17 ASP 26 HB2 -0.53 0.03 0.04 -0.04 2.71 2.21 2hm9A17 ASP 26 HB3 -0.19 0.05 0.12 -0.04 2.70 2.64 2hm9A17 LEU 27 H 0.11 0.48 -0.27 -0.55 8.37 8.14 2hm9A17 LEU 27 HA 0.20 0.05 0.36 -0.75 4.35 4.21 2hm9A17 LEU 27 HB2 0.15 0.06 0.03 -0.04 1.64 1.84 2hm9A17 LEU 27 HB3 0.11 0.02 -0.01 -0.04 1.64 1.73 2hm9A17 LEU 27 HG 0.06 -0.01 -0.41 -0.04 1.64 1.24 2hm9A17 LEU 27 HD13 0.05 0.02 -0.06 -0.04 0.93 0.90 2hm9A17 LEU 27 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.89 2hm9A17 HIS 28 H 0.28 0.53 -0.25 -0.55 8.41 8.42 2hm9A17 HIS 28 HA 0.07 0.00 0.37 -0.75 4.63 4.32 2hm9A17 HIS 28 HB2 0.11 0.18 0.27 -0.04 3.26 3.78 2hm9A17 HIS 28 HB3 0.08 -0.04 -0.05 -0.04 3.20 3.15 2hm9A17 HIS 28 HD2 0.05 -0.05 0.01 -0.04 6.97 6.93 2hm9A17 HIS 28 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.70 2hm9A17 TYR 29 H 0.36 0.36 -0.37 -0.55 8.29 8.08 2hm9A17 TYR 29 HA -0.02 0.02 0.36 -0.75 4.56 4.16 2hm9A17 TYR 29 HB2 -0.15 -0.05 0.04 -0.04 3.06 2.86 2hm9A17 TYR 29 HB3 0.19 0.16 0.17 -0.04 2.98 3.47 2hm9A17 TYR 29 HD2 -0.11 0.04 -0.06 -0.04 7.15 6.98 2hm9A17 TYR 29 HE2 -0.03 0.00 -0.13 -0.04 6.85 6.65 2hm9A17 PHE 30 H 0.29 0.44 -0.18 -0.55 8.34 8.34 2hm9A17 PHE 30 HA -0.42 0.03 0.34 -0.75 4.62 3.81 2hm9A17 PHE 30 HB2 0.06 -0.05 0.01 -0.04 3.15 3.13 2hm9A17 PHE 30 HB3 0.04 0.11 0.15 -0.04 3.06 3.31 2hm9A17 PHE 30 HD2 0.00 0.01 -0.11 -0.04 7.28 7.14 2hm9A17 PHE 30 HE2 0.06 -0.01 -0.09 -0.04 7.38 7.30 2hm9A17 PHE 30 HZ 0.54 -0.03 -0.08 -0.04 7.32 7.70 2hm9A17 ARG 31 H 0.10 0.53 -0.15 -0.55 8.46 8.38 2hm9A17 ARG 31 HA -0.37 0.02 0.34 -0.75 4.34 3.58 2hm9A17 ARG 31 HB2 0.05 0.04 0.08 -0.04 1.90 2.03 2hm9A17 ARG 31 HB3 -0.09 0.05 0.03 -0.04 1.80 1.74 2hm9A17 ARG 31 HG2 -0.06 0.01 -0.04 -0.04 1.67 1.54 2hm9A17 ARG 31 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.63 2hm9A17 ARG 31 HD2 -0.08 -0.03 -0.04 -0.04 3.22 3.02 2hm9A17 ARG 31 HD3 -0.09 0.01 -0.08 -0.04 3.22 3.02 2hm9A17 ALA 32 H -0.13 0.60 -0.16 -0.55 8.40 8.16 2hm9A17 ALA 32 HA -0.11 0.01 0.38 -0.75 4.34 3.86 2hm9A17 ALA 32 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 2hm9A17 GLN 33 H -0.31 0.44 -0.28 -0.55 8.47 7.77 2hm9A17 GLN 33 HA -0.15 0.04 0.40 -0.75 4.36 3.89 2hm9A17 GLN 33 HB2 -0.44 0.14 0.11 -0.04 2.15 1.92 2hm9A17 GLN 33 HB3 -0.20 -0.05 -0.07 -0.04 2.02 1.66 2hm9A17 GLN 33 HG2 -0.16 -0.03 -0.02 -0.04 2.40 2.14 2hm9A17 GLN 33 HG3 -0.61 0.07 -0.02 -0.04 2.39 1.79 2hm9A17 GLN 33 HE21 -0.05 0.06 -0.05 -0.04 6.97 6.89 2hm9A17 GLN 33 HE22 0.03 -0.04 -0.09 -0.04 7.69 7.55 2hm9A17 THR 34 H -0.36 0.33 -0.40 -0.55 8.28 7.29 2hm9A17 THR 34 HA -0.15 0.09 0.40 -0.75 4.39 3.97 2hm9A17 THR 34 HB -0.16 -0.08 0.09 -0.04 4.32 4.12 2hm9A17 THR 34 HG23 -0.61 -0.04 -0.09 -0.04 1.22 0.43 2hm9A17 VAL 35 H -0.13 0.32 -0.78 -0.55 8.24 7.10 2hm9A17 VAL 35 HA -0.06 0.03 0.72 -0.75 4.13 4.07 2hm9A17 VAL 35 HB -0.05 -0.06 0.04 -0.04 2.12 2.01 2hm9A17 VAL 35 HG13 -0.09 -0.02 0.04 -0.04 0.97 0.86 2hm9A17 VAL 35 HG23 -0.06 -0.02 0.11 -0.04 0.95 0.94 2hm9A17 GLY 36 H -0.03 0.20 0.27 -0.55 8.43 8.32 2hm9A17 GLY 36 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.85 2hm9A17 GLY 36 HA3 -0.02 0.08 0.54 -0.51 4.01 4.10 2hm9A17 LYS 37 H -0.04 0.25 -0.28 -0.55 8.42 7.80 2hm9A17 LYS 37 HA -0.01 0.05 0.87 -0.75 4.32 4.47 2hm9A17 LYS 37 HB2 -0.05 0.04 -0.15 -0.04 1.87 1.67 2hm9A17 LYS 37 HB3 -0.02 0.20 0.07 -0.04 1.79 2.00 2hm9A17 LYS 37 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.43 2hm9A17 LYS 37 HG3 -0.03 0.14 -0.38 -0.04 1.46 1.14 2hm9A17 LYS 37 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2hm9A17 LYS 37 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 2hm9A17 LYS 37 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 2hm9A17 LYS 37 HE3 -0.03 0.03 0.00 -0.04 2.99 2.96 2hm9A17 ILE 38 H -0.01 0.14 0.16 -0.55 8.25 7.99 2hm9A17 ILE 38 HA -0.05 0.35 0.71 -0.75 4.18 4.44 2hm9A17 ILE 38 HB -0.01 -0.00 -0.14 -0.04 1.89 1.70 2hm9A17 ILE 38 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.37 2hm9A17 ILE 38 HG13 0.00 -0.03 -0.04 -0.04 1.21 1.09 2hm9A17 ILE 38 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.60 2hm9A17 ILE 38 HD13 0.08 -0.00 -0.12 -0.04 0.88 0.79 2hm9A17 MET 39 H -0.08 0.41 0.45 -0.55 8.47 8.70 2hm9A17 MET 39 HA -0.04 0.21 1.20 -0.75 4.52 5.14 2hm9A17 MET 39 HB2 -0.03 0.07 -0.02 -0.04 2.15 2.13 2hm9A17 MET 39 HB3 -0.05 0.01 0.14 -0.04 2.03 2.08 2hm9A17 MET 39 HG2 -0.04 -0.12 -0.38 -0.04 2.63 2.05 2hm9A17 MET 39 HG3 0.04 0.02 0.01 -0.04 2.56 2.59 2hm9A17 MET 39 HE3 -0.10 -0.02 -0.10 -0.04 2.10 1.84 2hm9A17 VAL 40 H -0.05 0.95 0.55 -0.55 8.24 9.13 2hm9A17 VAL 40 HA -0.11 0.37 1.15 -0.75 4.13 4.78 2hm9A17 VAL 40 HB -0.10 -0.09 0.06 -0.04 2.12 1.95 2hm9A17 VAL 40 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.78 2hm9A17 VAL 40 HG23 -0.17 0.03 -0.25 -0.04 0.95 0.52 2hm9A17 VAL 41 H -0.10 0.49 0.39 -0.55 8.24 8.47 2hm9A17 VAL 41 HA -0.13 0.27 0.98 -0.75 4.13 4.50 2hm9A17 VAL 41 HB -0.06 -0.04 -0.01 -0.04 2.12 1.97 2hm9A17 VAL 41 HG13 -0.12 0.02 -0.34 -0.04 0.97 0.49 2hm9A17 VAL 41 HG23 -0.11 0.07 -0.18 -0.04 0.95 0.69 2hm9A17 GLY 42 H -0.11 0.40 0.41 -0.55 8.43 8.59 2hm9A17 GLY 42 HA2 -0.07 0.55 0.76 -0.51 4.01 4.73 2hm9A17 GLY 42 HA3 -0.09 -0.25 0.52 -0.51 4.01 3.69 2hm9A17 ARG 43 H -0.09 0.15 0.24 -0.55 8.46 8.20 2hm9A17 ARG 43 HA 0.01 0.19 0.38 -0.75 4.34 4.16 2hm9A17 ARG 43 HB2 -0.43 0.05 0.12 -0.04 1.90 1.60 2hm9A17 ARG 43 HB3 -0.22 -0.10 0.18 -0.04 1.80 1.62 2hm9A17 ARG 43 HG2 -0.15 0.04 -0.02 -0.04 1.67 1.51 2hm9A17 ARG 43 HG3 -1.55 0.04 -0.01 -0.04 1.67 0.11 2hm9A17 ARG 43 HD2 -0.20 0.05 -0.05 -0.04 3.22 2.98 2hm9A17 ARG 43 HD3 -0.18 -0.09 -0.05 -0.04 3.22 2.86 2hm9A17 ARG 44 H -0.05 0.01 -0.05 -0.55 8.46 7.82 2hm9A17 ARG 44 HA -0.00 0.15 0.36 -0.75 4.34 4.09 2hm9A17 ARG 44 HB2 -0.03 -0.16 0.07 -0.04 1.90 1.74 2hm9A17 ARG 44 HB3 -0.02 0.19 0.01 -0.04 1.80 1.95 2hm9A17 ARG 44 HG2 -0.03 0.11 0.04 -0.04 1.67 1.75 2hm9A17 ARG 44 HG3 -0.05 -0.10 0.08 -0.04 1.67 1.56 2hm9A17 ARG 44 HD2 -0.04 -0.12 0.02 -0.04 3.22 3.04 2hm9A17 ARG 44 HD3 -0.03 0.05 -0.09 -0.04 3.22 3.11 2hm9A17 THR 45 H -0.00 -0.08 -0.55 -0.55 8.28 7.10 2hm9A17 THR 45 HA 0.07 0.09 0.32 -0.75 4.39 4.12 2hm9A17 THR 45 HB 0.00 0.17 -0.07 -0.04 4.32 4.38 2hm9A17 THR 45 HG23 0.11 0.07 -0.11 -0.04 1.22 1.25 2hm9A17 TYR 46 H 0.13 0.37 -0.21 -0.55 8.29 8.03 2hm9A17 TYR 46 HA -0.05 0.04 0.28 -0.75 4.56 4.08 2hm9A17 TYR 46 HB2 0.01 -0.04 0.02 -0.04 3.06 3.00 2hm9A17 TYR 46 HB3 0.05 0.11 0.17 -0.04 2.98 3.27 2hm9A17 TYR 46 HD2 0.12 -0.00 -0.00 -0.04 7.15 7.22 2hm9A17 TYR 46 HE2 0.06 0.00 -0.01 -0.04 6.85 6.86 2hm9A17 GLU 47 H -0.07 0.22 -0.38 -0.55 8.60 7.83 2hm9A17 GLU 47 HA -0.49 0.15 0.61 -0.75 4.29 3.81 2hm9A17 GLU 47 HB2 -0.09 -0.01 0.10 -0.04 2.09 2.05 2hm9A17 GLU 47 HB3 -0.12 -0.00 -0.00 -0.04 1.99 1.82 2hm9A17 GLU 47 HG2 -0.43 0.05 -0.01 -0.04 2.34 1.91 2hm9A17 GLU 47 HG3 -0.14 -0.04 -0.03 -0.04 2.34 2.08 2hm9A17 SER 48 H -0.01 0.28 -0.10 -0.55 8.46 8.08 2hm9A17 SER 48 HA -0.02 0.02 0.48 -0.75 4.49 4.22 2hm9A17 SER 48 HB2 0.04 -0.03 0.09 -0.04 3.95 4.02 2hm9A17 SER 48 HB3 0.03 -0.08 -0.15 -0.04 3.93 3.69 2hm9A17 PHE 49 H 0.18 0.59 -0.21 -0.55 8.34 8.36 2hm9A17 PHE 49 HA -0.03 -0.04 0.29 -0.75 4.62 4.09 2hm9A17 PHE 49 HB2 0.01 0.18 -0.01 -0.04 3.15 3.29 2hm9A17 PHE 49 HB3 0.02 -0.05 -0.26 -0.04 3.06 2.73 2hm9A17 PHE 49 HD2 0.03 -0.01 -0.17 -0.04 7.28 7.10 2hm9A17 PHE 49 HE2 0.12 0.01 -0.06 -0.04 7.38 7.41 2hm9A17 PHE 49 HZ 0.58 0.02 -0.08 -0.04 7.32 7.81 2hm9A17 PRO 50 HA -0.04 0.10 0.44 -0.51 4.44 4.43 2hm9A17 PRO 50 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.23 2hm9A17 PRO 50 HB3 -0.07 -0.00 0.10 -0.04 2.02 2.00 2hm9A17 PRO 50 HG2 -0.16 0.00 0.12 -0.04 2.03 1.94 2hm9A17 PRO 50 HG3 -0.22 0.01 0.07 -0.04 2.03 1.85 2hm9A17 PRO 50 HD2 -1.17 0.08 0.15 -0.04 3.68 2.69 2hm9A17 PRO 50 HD3 -0.45 0.12 0.16 -0.04 3.65 3.43 2hm9A17 LYS 51 H 0.09 0.16 -0.05 -0.55 8.42 8.07 2hm9A17 LYS 51 HA 0.08 0.15 0.62 -0.75 4.32 4.41 2hm9A17 LYS 51 HB2 0.06 -0.05 -0.03 -0.04 1.87 1.82 2hm9A17 LYS 51 HB3 0.06 0.03 -0.04 -0.04 1.79 1.80 2hm9A17 LYS 51 HG2 0.03 0.27 -0.09 -0.04 1.46 1.62 2hm9A17 LYS 51 HG3 0.02 -0.14 -0.49 -0.04 1.46 0.81 2hm9A17 LYS 51 HD2 0.03 0.00 -0.06 -0.04 1.69 1.62 2hm9A17 LYS 51 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.61 2hm9A17 LYS 51 HE2 0.02 -0.02 -0.09 -0.04 2.99 2.86 2hm9A17 LYS 51 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2hm9A17 ARG 52 H 0.11 0.25 0.08 -0.55 8.46 8.35 2hm9A17 ARG 52 HA 0.13 0.11 0.74 -0.75 4.34 4.56 2hm9A17 ARG 52 HB2 0.12 0.05 -0.02 -0.04 1.90 2.01 2hm9A17 ARG 52 HB3 0.05 -0.04 0.03 -0.04 1.80 1.80 2hm9A17 ARG 52 HG2 0.01 -0.01 -0.17 -0.04 1.67 1.46 2hm9A17 ARG 52 HG3 0.38 -0.15 -0.75 -0.04 1.67 1.11 2hm9A17 ARG 52 HD2 -0.18 -0.08 -0.12 -0.04 3.22 2.81 2hm9A17 ARG 52 HD3 0.16 0.20 -0.11 -0.04 3.22 3.43 2hm9A17 PRO 53 HA 0.04 0.06 0.37 -0.51 4.44 4.39 2hm9A17 PRO 53 HB2 0.00 0.14 0.09 -0.04 2.28 2.48 2hm9A17 PRO 53 HB3 -0.00 -0.02 0.20 -0.04 2.02 2.15 2hm9A17 PRO 53 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 2hm9A17 PRO 53 HG3 0.01 -0.06 0.10 -0.04 2.03 2.03 2hm9A17 PRO 53 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 2hm9A17 PRO 53 HD3 0.03 0.09 0.30 -0.04 3.65 4.03 2hm9A17 LEU 54 H 0.03 0.13 0.13 -0.55 8.37 8.12 2hm9A17 LEU 54 HA 0.05 0.19 0.70 -0.75 4.35 4.54 2hm9A17 LEU 54 HB2 0.03 -0.02 0.09 -0.04 1.64 1.69 2hm9A17 LEU 54 HB3 0.03 0.08 -0.02 -0.04 1.64 1.68 2hm9A17 LEU 54 HG 0.16 -0.10 0.02 -0.04 1.64 1.69 2hm9A17 LEU 54 HD13 0.13 0.00 -0.04 -0.04 0.93 0.98 2hm9A17 LEU 54 HD23 0.12 0.03 -0.04 -0.04 0.89 0.96 2hm9A17 PRO 55 HA 0.01 -0.04 0.38 -0.51 4.44 4.28 2hm9A17 PRO 55 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2hm9A17 PRO 55 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 2hm9A17 PRO 55 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2hm9A17 PRO 55 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2hm9A17 PRO 55 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 2hm9A17 PRO 55 HD3 0.03 0.29 0.28 -0.04 3.65 4.20 2hm9A17 GLU 56 H -0.00 0.09 0.21 -0.55 8.60 8.35 2hm9A17 GLU 56 HA -0.00 -0.03 0.34 -0.75 4.29 3.85 2hm9A17 GLU 56 HB2 -0.01 0.26 0.20 -0.04 2.09 2.50 2hm9A17 GLU 56 HB3 -0.00 -0.03 0.20 -0.04 1.99 2.12 2hm9A17 GLU 56 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 2hm9A17 GLU 56 HG3 -0.00 -0.13 -0.29 -0.04 2.34 1.88 2hm9A17 ARG 57 H -0.01 0.20 0.01 -0.55 8.46 8.11 2hm9A17 ARG 57 HA -0.02 0.04 0.79 -0.75 4.34 4.39 2hm9A17 ARG 57 HB2 -0.01 -0.06 0.03 -0.04 1.90 1.81 2hm9A17 ARG 57 HB3 -0.03 0.17 0.08 -0.04 1.80 1.99 2hm9A17 ARG 57 HG2 -0.01 0.02 -1.14 -0.04 1.67 0.50 2hm9A17 ARG 57 HG3 -0.01 -0.08 -0.24 -0.04 1.67 1.31 2hm9A17 ARG 57 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.11 2hm9A17 ARG 57 HD3 -0.03 -0.10 0.18 -0.04 3.22 3.23 2hm9A17 THR 58 H -0.03 0.18 0.01 -0.55 8.28 7.89 2hm9A17 THR 58 HA -0.04 0.05 0.60 -0.75 4.39 4.25 2hm9A17 THR 58 HB -0.03 0.02 0.03 -0.04 4.32 4.30 2hm9A17 THR 58 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.05 2hm9A17 ASN 59 H -0.06 0.29 0.38 -0.55 8.53 8.59 2hm9A17 ASN 59 HA -0.10 0.17 0.99 -0.75 4.76 5.06 2hm9A17 ASN 59 HB2 -0.09 0.09 0.11 -0.04 2.88 2.95 2hm9A17 ASN 59 HB3 -0.13 -0.02 0.03 -0.04 2.79 2.63 2hm9A17 ASN 59 HD21 -0.07 -0.00 -0.04 -0.04 7.03 6.88 2hm9A17 ASN 59 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 2hm9A17 VAL 60 H -0.13 0.57 0.36 -0.55 8.24 8.48 2hm9A17 VAL 60 HA -0.18 -0.01 0.95 -0.75 4.13 4.14 2hm9A17 VAL 60 HB -0.19 -0.01 0.13 -0.04 2.12 2.01 2hm9A17 VAL 60 HG13 -0.26 -0.04 -0.12 -0.04 0.97 0.51 2hm9A17 VAL 60 HG23 -0.32 0.02 -0.24 -0.04 0.95 0.37 2hm9A17 VAL 61 H -0.14 0.55 -0.32 -0.55 8.24 7.77 2hm9A17 VAL 61 HA -0.10 0.13 0.86 -0.75 4.13 4.26 2hm9A17 VAL 61 HB -0.11 0.02 -0.06 -0.04 2.12 1.93 2hm9A17 VAL 61 HG13 -0.03 0.00 -0.26 -0.04 0.97 0.64 2hm9A17 VAL 61 HG23 -0.12 0.02 -0.23 -0.04 0.95 0.58 2hm9A17 LEU 62 H -0.07 0.65 0.32 -0.55 8.37 8.71 2hm9A17 LEU 62 HA -0.08 0.28 1.06 -0.75 4.35 4.86 2hm9A17 LEU 62 HB2 -0.05 0.01 -0.07 -0.04 1.64 1.49 2hm9A17 LEU 62 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.54 2hm9A17 LEU 62 HG -0.02 0.16 -0.11 -0.04 1.64 1.63 2hm9A17 LEU 62 HD13 0.08 -0.01 -0.19 -0.04 0.93 0.77 2hm9A17 LEU 62 HD23 -0.03 -0.06 -0.30 -0.04 0.89 0.46 2hm9A17 THR 63 H 0.03 0.47 0.14 -0.55 8.28 8.37 2hm9A17 THR 63 HA -0.02 -0.01 0.87 -0.75 4.39 4.49 2hm9A17 THR 63 HB -0.06 -0.01 -0.14 -0.04 4.32 4.07 2hm9A17 THR 63 HG23 0.27 0.12 -0.11 -0.04 1.22 1.46 2hm9A17 HIS 64 H 0.07 0.04 0.15 -0.55 8.41 8.12 2hm9A17 HIS 64 HA -0.01 0.17 0.47 -0.75 4.63 4.51 2hm9A17 HIS 64 HB2 -0.05 -0.06 0.16 -0.04 3.26 3.26 2hm9A17 HIS 64 HB3 -0.05 -0.01 0.04 -0.04 3.20 3.15 2hm9A17 HIS 64 HD2 -0.06 -0.02 -0.00 -0.04 6.97 6.84 2hm9A17 HIS 64 HE1 -0.03 0.01 0.02 -0.04 7.75 7.71 2hm9A17 GLN 65 H 0.05 -0.02 -0.03 -0.55 8.47 7.92 2hm9A17 GLN 65 HA -0.02 0.13 0.60 -0.75 4.36 4.31 2hm9A17 GLN 65 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.10 2hm9A17 GLN 65 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2hm9A17 GLN 65 HG2 0.02 -0.03 0.09 -0.04 2.40 2.43 2hm9A17 GLN 65 HG3 0.08 0.00 -0.14 -0.04 2.39 2.30 2hm9A17 GLN 65 HE21 0.17 0.05 -0.09 -0.04 6.97 7.06 2hm9A17 GLN 65 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 2hm9A17 GLU 66 H -0.18 0.18 0.19 -0.55 8.60 8.24 2hm9A17 GLU 66 HA -1.97 0.18 0.49 -0.75 4.29 2.24 2hm9A17 GLU 66 HB2 -0.19 0.01 0.04 -0.04 2.09 1.91 2hm9A17 GLU 66 HB3 -0.31 0.03 0.15 -0.04 1.99 1.82 2hm9A17 GLU 66 HG2 -0.21 0.09 0.02 -0.04 2.34 2.21 2hm9A17 GLU 66 HG3 -0.12 -0.02 0.13 -0.04 2.34 2.28 2hm9A17 ASP 67 H -0.11 -0.05 -0.48 -0.55 8.40 7.21 2hm9A17 ASP 67 HA -0.05 0.23 0.69 -0.75 4.63 4.75 2hm9A17 ASP 67 HB2 0.00 -0.04 -0.00 -0.04 2.71 2.62 2hm9A17 ASP 67 HB3 -0.01 0.04 0.13 -0.04 2.70 2.82 2hm9A17 TYR 68 H 0.05 0.24 -0.46 -0.55 8.29 7.57 2hm9A17 TYR 68 HA -0.01 0.14 0.83 -0.75 4.56 4.76 2hm9A17 TYR 68 HB2 -0.00 -0.11 -0.04 -0.04 3.06 2.86 2hm9A17 TYR 68 HB3 0.04 0.04 -0.04 -0.04 2.98 2.97 2hm9A17 TYR 68 HD2 -0.03 -0.01 -0.20 -0.04 7.15 6.86 2hm9A17 TYR 68 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 2hm9A17 GLN 69 H -0.48 0.17 0.12 -0.55 8.47 7.73 2hm9A17 GLN 69 HA -0.08 0.18 0.84 -0.75 4.36 4.54 2hm9A17 GLN 69 HB2 -0.21 -0.02 0.08 -0.04 2.15 1.97 2hm9A17 GLN 69 HB3 -0.15 0.03 -0.09 -0.04 2.02 1.76 2hm9A17 GLN 69 HG2 -0.07 -0.00 -0.05 -0.04 2.40 2.24 2hm9A17 GLN 69 HG3 -0.05 0.04 -0.03 -0.04 2.39 2.31 2hm9A17 GLN 69 HE21 0.02 0.04 -0.21 -0.04 6.97 6.78 2hm9A17 GLN 69 HE22 -0.00 0.02 -0.29 -0.04 7.69 7.37 2hm9A17 ALA 70 H -0.13 0.22 0.16 -0.55 8.40 8.10 2hm9A17 ALA 70 HA -0.49 0.18 0.93 -0.75 4.34 4.20 2hm9A17 ALA 70 HB3 -0.21 0.04 -0.09 -0.04 1.41 1.11 2hm9A17 GLN 71 H -0.30 0.21 0.12 -0.55 8.47 7.95 2hm9A17 GLN 71 HA -0.08 0.15 0.92 -0.75 4.36 4.60 2hm9A17 GLN 71 HB2 0.00 0.05 0.08 -0.04 2.15 2.24 2hm9A17 GLN 71 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.00 2hm9A17 GLN 71 HG2 -0.10 -0.08 -0.33 -0.04 2.40 1.84 2hm9A17 GLN 71 HG3 -0.03 0.03 -0.06 -0.04 2.39 2.30 2hm9A17 GLN 71 HE21 -0.05 -0.01 -0.09 -0.04 6.97 6.78 2hm9A17 GLN 71 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.57 2hm9A17 GLY 72 H -0.04 0.18 0.08 -0.55 8.43 8.10 2hm9A17 GLY 72 HA2 -0.02 0.02 0.36 -0.51 4.01 3.86 2hm9A17 GLY 72 HA3 -0.01 0.18 0.63 -0.51 4.01 4.30 2hm9A17 ALA 73 H -0.08 0.11 -0.70 -0.55 8.40 7.18 2hm9A17 ALA 73 HA -0.09 0.43 0.84 -0.75 4.34 4.76 2hm9A17 ALA 73 HB3 -0.12 -0.06 -0.49 -0.04 1.41 0.71 2hm9A17 VAL 74 H -0.14 0.60 0.37 -0.55 8.24 8.52 2hm9A17 VAL 74 HA -0.11 0.01 0.39 -0.75 4.13 3.67 2hm9A17 VAL 74 HB -0.29 0.00 0.15 -0.04 2.12 1.94 2hm9A17 VAL 74 HG13 -0.16 -0.02 -0.16 -0.04 0.97 0.59 2hm9A17 VAL 74 HG23 -0.09 0.01 0.05 -0.04 0.95 0.88 2hm9A17 VAL 75 H -0.12 0.12 0.25 -0.55 8.24 7.94 2hm9A17 VAL 75 HA -0.16 0.53 1.02 -0.75 4.13 4.76 2hm9A17 VAL 75 HB -0.11 -0.05 0.26 -0.04 2.12 2.17 2hm9A17 VAL 75 HG13 -0.14 0.02 -0.07 -0.04 0.97 0.74 2hm9A17 VAL 75 HG23 -0.09 0.03 0.08 -0.04 0.95 0.92 2hm9A17 VAL 76 H -0.21 0.56 0.27 -0.55 8.24 8.30 2hm9A17 VAL 76 HA -0.32 0.13 0.96 -0.75 4.13 4.15 2hm9A17 VAL 76 HB -0.09 -0.11 -0.05 -0.04 2.12 1.83 2hm9A17 VAL 76 HG13 -0.12 0.02 -0.23 -0.04 0.97 0.60 2hm9A17 VAL 76 HG23 -0.13 0.03 -0.09 -0.04 0.95 0.72 2hm9A17 HIS 77 H -0.27 0.15 0.15 -0.55 8.41 7.90 2hm9A17 HIS 77 HA -0.06 0.38 0.87 -0.75 4.63 5.07 2hm9A17 HIS 77 HB2 -0.04 -0.06 -0.00 -0.04 3.26 3.12 2hm9A17 HIS 77 HB3 -0.06 0.15 -0.03 -0.04 3.20 3.21 2hm9A17 HIS 77 HD2 -0.01 -0.02 0.05 -0.04 6.97 6.94 2hm9A17 HIS 77 HE1 0.03 0.22 -0.03 -0.04 7.75 7.93 2hm9A17 ASP 78 H -0.02 0.04 -0.07 -0.55 8.40 7.80 2hm9A17 ASP 78 HA -0.00 0.20 0.86 -0.75 4.63 4.93 2hm9A17 ASP 78 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 2hm9A17 ASP 78 HB3 0.05 -0.21 0.03 -0.04 2.70 2.53 2hm9A17 VAL 79 H -0.02 0.26 0.15 -0.55 8.24 8.07 2hm9A17 VAL 79 HA 0.09 0.14 0.34 -0.75 4.13 3.95 2hm9A17 VAL 79 HB -0.03 -0.04 0.11 -0.04 2.12 2.13 2hm9A17 VAL 79 HG13 -0.45 0.03 -0.12 -0.04 0.97 0.39 2hm9A17 VAL 79 HG23 -0.23 0.03 0.01 -0.04 0.95 0.72 2hm9A17 ALA 80 H 0.10 0.08 -0.09 -0.55 8.40 7.94 2hm9A17 ALA 80 HA 0.33 0.16 0.39 -0.75 4.34 4.46 2hm9A17 ALA 80 HB3 0.11 0.03 0.02 -0.04 1.41 1.53 2hm9A17 ALA 81 H 0.10 -0.02 -0.47 -0.55 8.40 7.47 2hm9A17 ALA 81 HA 0.10 0.08 0.35 -0.75 4.34 4.12 2hm9A17 ALA 81 HB3 0.05 0.04 0.05 -0.04 1.41 1.52 2hm9A17 VAL 82 H 0.12 0.36 -0.33 -0.55 8.24 7.84 2hm9A17 VAL 82 HA -0.03 0.03 0.36 -0.75 4.13 3.73 2hm9A17 VAL 82 HB -0.11 0.11 0.04 -0.04 2.12 2.12 2hm9A17 VAL 82 HG13 -0.30 -0.00 -0.08 -0.04 0.97 0.55 2hm9A17 VAL 82 HG23 0.12 -0.03 -0.05 -0.04 0.95 0.95 2hm9A17 PHE 83 H 0.14 0.30 -0.22 -0.55 8.34 8.01 2hm9A17 PHE 83 HA -0.05 0.10 0.40 -0.75 4.62 4.32 2hm9A17 PHE 83 HB2 0.10 0.05 0.17 -0.04 3.15 3.43 2hm9A17 PHE 83 HB3 0.05 0.00 -0.04 -0.04 3.06 3.03 2hm9A17 PHE 83 HD2 0.14 -0.03 0.02 -0.04 7.28 7.38 2hm9A17 PHE 83 HE2 0.25 0.06 0.03 -0.04 7.38 7.68 2hm9A17 PHE 83 HZ 0.24 0.12 0.07 -0.04 7.32 7.71 2hm9A17 ALA 84 H 0.21 0.41 -0.18 -0.55 8.40 8.29 2hm9A17 ALA 84 HA 0.12 0.05 0.37 -0.75 4.34 4.12 2hm9A17 ALA 84 HB3 0.10 0.02 0.04 -0.04 1.41 1.54 2hm9A17 TYR 85 H 0.20 0.47 -0.29 -0.55 8.29 8.11 2hm9A17 TYR 85 HA 0.06 -0.00 0.39 -0.75 4.56 4.26 2hm9A17 TYR 85 HB2 -0.01 0.05 0.10 -0.04 3.06 3.15 2hm9A17 TYR 85 HB3 -0.04 0.11 0.07 -0.04 2.98 3.08 2hm9A17 TYR 85 HD2 -0.06 0.02 -0.17 -0.04 7.15 6.90 2hm9A17 TYR 85 HE2 -0.16 -0.01 -0.06 -0.04 6.85 6.57 2hm9A17 ALA 86 H 0.16 0.38 -0.20 -0.55 8.40 8.19 2hm9A17 ALA 86 HA 0.13 0.04 0.35 -0.75 4.34 4.10 2hm9A17 ALA 86 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 2hm9A17 LYS 87 H 0.12 0.31 -0.33 -0.55 8.42 7.96 2hm9A17 LYS 87 HA 0.06 0.06 0.31 -0.75 4.32 4.00 2hm9A17 LYS 87 HB2 0.09 0.02 0.18 -0.04 1.87 2.11 2hm9A17 LYS 87 HB3 0.04 -0.06 -0.05 -0.04 1.79 1.67 2hm9A17 LYS 87 HG2 0.09 0.06 -0.00 -0.04 1.46 1.57 2hm9A17 LYS 87 HG3 0.06 -0.10 -0.04 -0.04 1.46 1.34 2hm9A17 LYS 87 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2hm9A17 LYS 87 HD3 0.04 0.04 0.01 -0.04 1.68 1.72 2hm9A17 LYS 87 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2hm9A17 LYS 87 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2hm9A17 GLN 88 H 0.05 0.44 -0.29 -0.55 8.47 8.12 2hm9A17 GLN 88 HA -0.05 -0.03 0.42 -0.75 4.36 3.94 2hm9A17 GLN 88 HB2 -0.02 0.15 0.20 -0.04 2.15 2.44 2hm9A17 GLN 88 HB3 -0.11 -0.04 -0.02 -0.04 2.02 1.81 2hm9A17 GLN 88 HG2 -0.08 -0.07 0.02 -0.04 2.40 2.22 2hm9A17 GLN 88 HG3 -0.10 -0.04 0.07 -0.04 2.39 2.27 2hm9A17 GLN 88 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 2hm9A17 GLN 88 HE22 0.01 -0.07 -0.04 -0.04 7.69 7.56 2hm9A17 HIS 89 H 0.16 0.35 -0.38 -0.55 8.41 7.99 2hm9A17 HIS 89 HA -0.04 0.09 0.89 -0.75 4.63 4.81 2hm9A17 HIS 89 HB2 -0.02 0.08 0.21 -0.04 3.26 3.49 2hm9A17 HIS 89 HB3 -0.02 -0.15 0.11 -0.04 3.20 3.10 2hm9A17 HIS 89 HD2 -0.04 -0.03 -0.01 -0.04 6.97 6.85 2hm9A17 HIS 89 HE1 -0.36 -0.05 -0.04 -0.04 7.75 7.25 2hm9A17 PRO 90 HA 0.04 0.16 0.36 -0.51 4.44 4.49 2hm9A17 PRO 90 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.20 2hm9A17 PRO 90 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2hm9A17 PRO 90 HG2 -0.01 -0.10 0.11 -0.04 2.03 1.99 2hm9A17 PRO 90 HG3 -0.01 0.01 0.09 -0.04 2.03 2.07 2hm9A17 PRO 90 HD2 -0.06 0.06 0.29 -0.04 3.68 3.94 2hm9A17 PRO 90 HD3 -0.02 0.36 -0.17 -0.04 3.65 3.78 2hm9A17 ASP 91 H 0.03 0.04 -0.19 -0.55 8.40 7.74 2hm9A17 ASP 91 HA 0.03 0.05 0.40 -0.75 4.63 4.35 2hm9A17 ASP 91 HB2 0.04 -0.03 0.02 -0.04 2.71 2.70 2hm9A17 ASP 91 HB3 0.02 0.00 0.05 -0.04 2.70 2.74 2hm9A17 GLN 92 H 0.09 0.04 -0.37 -0.55 8.47 7.68 2hm9A17 GLN 92 HA 0.03 0.05 0.60 -0.75 4.36 4.30 2hm9A17 GLN 92 HB2 0.11 0.01 0.15 -0.04 2.15 2.38 2hm9A17 GLN 92 HB3 0.04 -0.04 -0.06 -0.04 2.02 1.92 2hm9A17 GLN 92 HG2 -0.02 -0.06 -0.03 -0.04 2.40 2.24 2hm9A17 GLN 92 HG3 0.01 0.04 0.03 -0.04 2.39 2.44 2hm9A17 GLN 92 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 2hm9A17 GLN 92 HE22 0.06 -0.04 -0.04 -0.04 7.69 7.63 2hm9A17 GLU 93 H 0.02 0.10 0.27 -0.55 8.60 8.44 2hm9A17 GLU 93 HA 0.04 0.23 0.97 -0.75 4.29 4.77 2hm9A17 GLU 93 HB2 0.02 -0.04 0.11 -0.04 2.09 2.15 2hm9A17 GLU 93 HB3 0.05 0.02 -0.01 -0.04 1.99 2.01 2hm9A17 GLU 93 HG2 0.04 0.13 -0.34 -0.04 2.34 2.13 2hm9A17 GLU 93 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 2hm9A17 LEU 94 H 0.03 0.22 0.16 -0.55 8.37 8.23 2hm9A17 LEU 94 HA -0.03 0.24 0.64 -0.75 4.35 4.45 2hm9A17 LEU 94 HB2 -0.03 0.01 0.09 -0.04 1.64 1.66 2hm9A17 LEU 94 HB3 -0.07 -0.00 0.12 -0.04 1.64 1.64 2hm9A17 LEU 94 HG -0.12 0.02 -0.14 -0.04 1.64 1.36 2hm9A17 LEU 94 HD13 -0.13 0.01 -0.11 -0.04 0.93 0.66 2hm9A17 LEU 94 HD23 -0.41 -0.02 -0.17 -0.04 0.89 0.25 2hm9A17 VAL 95 H -0.02 0.59 0.47 -0.55 8.24 8.73 2hm9A17 VAL 95 HA 0.10 0.18 1.07 -0.75 4.13 4.73 2hm9A17 VAL 95 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 2hm9A17 VAL 95 HG13 0.13 -0.03 -0.25 -0.04 0.97 0.77 2hm9A17 VAL 95 HG23 0.03 0.07 -0.27 -0.04 0.95 0.74 2hm9A17 ILE 96 H 0.16 0.96 0.45 -0.55 8.25 9.26 2hm9A17 ILE 96 HA -0.07 0.16 1.05 -0.75 4.18 4.57 2hm9A17 ILE 96 HB -0.11 -0.00 0.26 -0.04 1.89 1.99 2hm9A17 ILE 96 HG12 0.05 0.06 -0.09 -0.04 1.49 1.47 2hm9A17 ILE 96 HG13 0.21 0.03 -0.10 -0.04 1.21 1.31 2hm9A17 ILE 96 HG23 -0.61 0.02 -0.14 -0.04 0.93 0.16 2hm9A17 ILE 96 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 2hm9A17 ALA 97 H -0.05 0.91 0.46 -0.55 8.40 9.17 2hm9A17 ALA 97 HA 0.27 0.19 0.55 -0.75 4.34 4.61 2hm9A17 ALA 97 HB3 0.19 -0.03 0.02 -0.04 1.41 1.55 2hm9A17 GLY 98 H -0.62 0.05 -0.34 -0.55 8.43 6.97 2hm9A17 GLY 98 HA2 -1.82 0.15 0.34 -0.51 4.01 2.17 2hm9A17 GLY 98 HA3 -0.61 0.09 0.67 -0.51 4.01 3.66 2hm9A17 GLY 99 H -0.14 -0.10 0.14 -0.55 8.43 7.77 2hm9A17 GLY 99 HA2 -0.07 0.36 0.38 -0.51 4.01 4.18 2hm9A17 GLY 99 HA3 -0.06 0.02 0.40 -0.51 4.01 3.86 2hm9A17 ALA 100 H 0.02 0.21 0.15 -0.55 8.40 8.24 2hm9A17 ALA 100 HA 0.25 0.18 0.45 -0.75 4.34 4.46 2hm9A17 ALA 100 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 2hm9A17 GLN 101 H -0.05 0.04 -0.11 -0.55 8.47 7.80 2hm9A17 GLN 101 HA -0.03 0.16 0.37 -0.75 4.36 4.10 2hm9A17 GLN 101 HB2 -0.06 -0.13 0.11 -0.04 2.15 2.02 2hm9A17 GLN 101 HB3 -0.05 0.08 -0.03 -0.04 2.02 1.98 2hm9A17 GLN 101 HG2 -0.07 0.02 0.05 -0.04 2.40 2.35 2hm9A17 GLN 101 HG3 -0.06 0.09 0.05 -0.04 2.39 2.43 2hm9A17 GLN 101 HE21 -0.06 0.06 0.01 -0.04 6.97 6.95 2hm9A17 GLN 101 HE22 -0.04 0.04 0.02 -0.04 7.69 7.66 2hm9A17 ILE 102 H -0.15 -0.05 -0.47 -0.55 8.25 7.03 2hm9A17 ILE 102 HA -0.10 0.09 0.28 -0.75 4.18 3.70 2hm9A17 ILE 102 HB -0.51 0.01 -0.22 -0.04 1.89 1.13 2hm9A17 ILE 102 HG12 -0.19 -0.35 -0.50 -0.04 1.49 0.41 2hm9A17 ILE 102 HG13 -0.15 0.17 -0.27 -0.04 1.21 0.92 2hm9A17 ILE 102 HG23 -0.11 0.04 -0.20 -0.04 0.93 0.62 2hm9A17 ILE 102 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.60 2hm9A17 PHE 103 H -0.26 0.38 -0.23 -0.55 8.34 7.68 2hm9A17 PHE 103 HA -0.17 0.10 0.32 -0.75 4.62 4.11 2hm9A17 PHE 103 HB2 -0.15 -0.05 0.16 -0.04 3.15 3.06 2hm9A17 PHE 103 HB3 -0.03 0.05 -0.06 -0.04 3.06 2.98 2hm9A17 PHE 103 HD2 -1.23 -0.10 -0.23 -0.04 7.28 5.68 2hm9A17 PHE 103 HE2 -0.26 0.02 -0.04 -0.04 7.38 7.07 2hm9A17 PHE 103 HZ 0.09 0.38 -0.18 -0.04 7.32 7.57 2hm9A17 THR 104 H 0.09 0.67 -0.13 -0.55 8.28 8.36 2hm9A17 THR 104 HA 0.08 0.06 0.40 -0.75 4.39 4.17 2hm9A17 THR 104 HB 0.01 0.08 0.18 -0.04 4.32 4.55 2hm9A17 THR 104 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 2hm9A17 ALA 105 H -0.02 0.39 -0.27 -0.55 8.40 7.96 2hm9A17 ALA 105 HA -0.10 0.02 0.42 -0.75 4.34 3.92 2hm9A17 ALA 105 HB3 -0.33 0.02 0.05 -0.04 1.41 1.11 2hm9A17 PHE 106 H 0.13 0.38 -0.31 -0.55 8.34 7.99 2hm9A17 PHE 106 HA 0.19 0.14 0.80 -0.75 4.62 4.99 2hm9A17 PHE 106 HB2 0.15 0.06 -0.03 -0.04 3.15 3.29 2hm9A17 PHE 106 HB3 0.17 0.06 0.02 -0.04 3.06 3.26 2hm9A17 PHE 106 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.21 2hm9A17 PHE 106 HE2 -0.22 -0.02 -0.08 -0.04 7.38 7.02 2hm9A17 PHE 106 HZ -0.19 0.03 0.10 -0.04 7.32 7.23 2hm9A17 LYS 107 H 0.24 0.24 -0.34 -0.55 8.42 8.01 2hm9A17 LYS 107 HA -0.05 0.03 0.34 -0.75 4.32 3.89 2hm9A17 LYS 107 HB2 0.18 0.02 -0.01 -0.04 1.87 2.01 2hm9A17 LYS 107 HB3 0.08 0.05 0.15 -0.04 1.79 2.03 2hm9A17 LYS 107 HG2 -0.03 -0.02 -0.33 -0.04 1.46 1.03 2hm9A17 LYS 107 HG3 -0.21 -0.02 -0.09 -0.04 1.46 1.09 2hm9A17 LYS 107 HD2 -0.21 -0.01 -0.04 -0.04 1.69 1.39 2hm9A17 LYS 107 HD3 -0.05 -0.04 -0.05 -0.04 1.68 1.50 2hm9A17 LYS 107 HE2 -0.11 -0.10 -0.05 -0.04 2.99 2.69 2hm9A17 LYS 107 HE3 -0.13 0.23 0.01 -0.04 2.99 3.06 2hm9A17 ASP 108 H 0.11 0.15 -0.21 -0.55 8.40 7.91 2hm9A17 ASP 108 HA 0.09 0.06 0.37 -0.75 4.63 4.39 2hm9A17 ASP 108 HB2 0.05 -0.02 0.05 -0.04 2.71 2.76 2hm9A17 ASP 108 HB3 0.10 0.01 0.01 -0.04 2.70 2.78 2hm9A17 ASP 109 H 0.26 0.07 -0.50 -0.55 8.40 7.69 2hm9A17 ASP 109 HA 0.13 0.19 0.78 -0.75 4.63 4.97 2hm9A17 ASP 109 HB2 0.53 -0.04 0.07 -0.04 2.71 3.23 2hm9A17 ASP 109 HB3 0.21 0.02 0.19 -0.04 2.70 3.08 2hm9A17 VAL 110 H 0.17 0.31 -0.46 -0.55 8.24 7.71 2hm9A17 VAL 110 HA 0.21 0.18 0.92 -0.75 4.13 4.68 2hm9A17 VAL 110 HB -0.20 0.08 0.02 -0.04 2.12 1.97 2hm9A17 VAL 110 HG13 -0.02 -0.06 -0.29 -0.04 0.97 0.57 2hm9A17 VAL 110 HG23 0.19 -0.01 -0.24 -0.04 0.95 0.85 2hm9A17 ASP 111 H 0.18 0.38 0.21 -0.55 8.40 8.62 2hm9A17 ASP 111 HA 0.17 0.09 0.78 -0.75 4.63 4.92 2hm9A17 ASP 111 HB2 0.12 0.02 0.09 -0.04 2.71 2.89 2hm9A17 ASP 111 HB3 0.13 0.09 0.11 -0.04 2.70 2.99 2hm9A17 THR 112 H 0.18 0.39 0.26 -0.55 8.28 8.56 2hm9A17 THR 112 HA 0.22 0.30 1.13 -0.75 4.39 5.29 2hm9A17 THR 112 HB 0.17 -0.02 0.18 -0.04 4.32 4.61 2hm9A17 THR 112 HG23 0.15 -0.01 -0.10 -0.04 1.22 1.22 2hm9A17 LEU 113 H 0.29 0.80 0.37 -0.55 8.37 9.28 2hm9A17 LEU 113 HA 0.36 0.09 1.08 -0.75 4.35 5.13 2hm9A17 LEU 113 HB2 0.38 -0.11 0.13 -0.04 1.64 2.00 2hm9A17 LEU 113 HB3 0.33 -0.00 -0.07 -0.04 1.64 1.86 2hm9A17 LEU 113 HG -0.02 0.05 -0.35 -0.04 1.64 1.28 2hm9A17 LEU 113 HD13 -0.92 -0.01 -0.18 -0.04 0.93 -0.23 2hm9A17 LEU 113 HD23 -0.49 0.03 -0.16 -0.04 0.89 0.23 2hm9A17 LEU 114 H 0.34 0.58 0.37 -0.55 8.37 9.11 2hm9A17 LEU 114 HA 0.13 0.24 1.17 -0.75 4.35 5.14 2hm9A17 LEU 114 HB2 0.18 0.01 0.38 -0.04 1.64 2.18 2hm9A17 LEU 114 HB3 0.23 -0.05 0.07 -0.04 1.64 1.85 2hm9A17 LEU 114 HG 0.21 -0.11 -0.22 -0.04 1.64 1.49 2hm9A17 LEU 114 HD13 0.14 -0.01 -0.17 -0.04 0.93 0.85 2hm9A17 LEU 114 HD23 0.16 0.00 -0.11 -0.04 0.89 0.90 2hm9A17 VAL 115 H -0.05 0.61 0.38 -0.55 8.24 8.62 2hm9A17 VAL 115 HA -1.32 0.27 1.03 -0.75 4.13 3.35 2hm9A17 VAL 115 HB -0.85 -0.01 -0.18 -0.04 2.12 1.04 2hm9A17 VAL 115 HG13 0.20 0.03 0.01 -0.04 0.97 1.18 2hm9A17 VAL 115 HG23 -0.02 -0.03 -0.17 -0.04 0.95 0.69 2hm9A17 THR 116 H -0.40 0.32 0.36 -0.55 8.28 8.02 2hm9A17 THR 116 HA -0.17 0.39 1.20 -0.75 4.39 5.06 2hm9A17 THR 116 HB -0.00 -0.11 0.27 -0.04 4.32 4.44 2hm9A17 THR 116 HG23 -0.13 -0.01 -0.07 -0.04 1.22 0.96 2hm9A17 ARG 117 H -0.18 0.46 0.37 -0.55 8.46 8.56 2hm9A17 ARG 117 HA -0.11 0.51 1.08 -0.75 4.34 5.07 2hm9A17 ARG 117 HB2 -0.08 -0.01 -0.04 -0.04 1.90 1.73 2hm9A17 ARG 117 HB3 -0.10 -0.07 -0.02 -0.04 1.80 1.56 2hm9A17 ARG 117 HG2 -0.03 0.14 -0.15 -0.04 1.67 1.60 2hm9A17 ARG 117 HG3 -0.03 -0.03 -0.14 -0.04 1.67 1.44 2hm9A17 ARG 117 HD2 -0.05 0.03 -0.32 -0.04 3.22 2.83 2hm9A17 ARG 117 HD3 -0.03 0.03 -0.13 -0.04 3.22 3.06 2hm9A17 LEU 118 H -0.20 0.36 0.29 -0.55 8.37 8.28 2hm9A17 LEU 118 HA -0.13 0.29 1.11 -0.75 4.35 4.87 2hm9A17 LEU 118 HB2 -0.53 -0.09 0.14 -0.04 1.64 1.12 2hm9A17 LEU 118 HB3 -0.08 0.08 0.07 -0.04 1.64 1.68 2hm9A17 LEU 118 HG -0.33 0.11 -0.10 -0.04 1.64 1.28 2hm9A17 LEU 118 HD13 -0.80 -0.04 -0.25 -0.04 0.93 -0.21 2hm9A17 LEU 118 HD23 -0.76 -0.02 -0.06 -0.04 0.89 0.01 2hm9A17 ALA 119 H -0.05 0.51 0.25 -0.55 8.40 8.57 2hm9A17 ALA 119 HA -0.03 0.02 0.40 -0.75 4.34 3.98 2hm9A17 ALA 119 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 2hm9A17 GLY 120 H 0.03 0.26 0.01 -0.55 8.43 8.19 2hm9A17 GLY 120 HA2 -0.10 0.01 0.46 -0.51 4.01 3.87 2hm9A17 GLY 120 HA3 -0.13 -0.06 0.35 -0.51 4.01 3.66 2hm9A17 SER 121 H -0.20 0.06 0.20 -0.55 8.46 7.98 2hm9A17 SER 121 HA 0.02 0.00 0.64 -0.75 4.49 4.40 2hm9A17 SER 121 HB2 -0.08 0.02 -0.03 -0.04 3.95 3.81 2hm9A17 SER 121 HB3 -0.02 0.01 0.14 -0.04 3.93 4.02 2hm9A17 PHE 122 H 0.20 0.13 0.26 -0.55 8.34 8.37 2hm9A17 PHE 122 HA 0.13 0.16 0.69 -0.75 4.62 4.84 2hm9A17 PHE 122 HB2 0.34 -0.05 -0.04 -0.04 3.15 3.36 2hm9A17 PHE 122 HB3 0.45 0.01 0.00 -0.04 3.06 3.48 2hm9A17 PHE 122 HD2 0.13 -0.06 -0.12 -0.04 7.28 7.20 2hm9A17 PHE 122 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 2hm9A17 PHE 122 HZ -0.09 -0.01 -0.18 -0.04 7.32 7.00 2hm9A17 GLU 123 H 0.27 0.24 0.14 -0.55 8.60 8.70 2hm9A17 GLU 123 HA 0.13 0.16 0.92 -0.75 4.29 4.75 2hm9A17 GLU 123 HB2 0.07 0.01 -0.01 -0.04 2.09 2.12 2hm9A17 GLU 123 HB3 0.06 0.03 0.06 -0.04 1.99 2.10 2hm9A17 GLU 123 HG2 0.07 -0.09 -0.32 -0.04 2.34 1.96 2hm9A17 GLU 123 HG3 0.04 0.03 -0.09 -0.04 2.34 2.28 2hm9A17 GLY 124 H 0.06 0.29 0.20 -0.55 8.43 8.43 2hm9A17 GLY 124 HA2 -0.01 0.07 0.44 -0.51 4.01 4.00 2hm9A17 GLY 124 HA3 -0.03 0.22 0.19 -0.51 4.01 3.89 2hm9A17 ASP 125 H -0.04 0.07 0.30 -0.55 8.40 8.18 2hm9A17 ASP 125 HA -0.00 0.21 0.72 -0.75 4.63 4.80 2hm9A17 ASP 125 HB2 -0.02 -0.04 0.21 -0.04 2.71 2.82 2hm9A17 ASP 125 HB3 -0.02 -0.02 0.13 -0.04 2.70 2.75 2hm9A17 THR 126 H -0.04 0.48 0.04 -0.55 8.28 8.20 2hm9A17 THR 126 HA -0.02 0.22 1.02 -0.75 4.39 4.86 2hm9A17 THR 126 HB -0.06 -0.00 -0.16 -0.04 4.32 4.05 2hm9A17 THR 126 HG23 -0.03 0.05 -0.04 -0.04 1.22 1.16 2hm9A17 LYS 127 H -0.01 0.22 0.15 -0.55 8.42 8.23 2hm9A17 LYS 127 HA 0.04 -0.03 1.00 -0.75 4.32 4.57 2hm9A17 LYS 127 HB2 0.00 0.06 -0.05 -0.04 1.87 1.84 2hm9A17 LYS 127 HB3 0.03 0.10 0.00 -0.04 1.79 1.88 2hm9A17 LYS 127 HG2 0.03 0.05 -0.11 -0.04 1.46 1.38 2hm9A17 LYS 127 HG3 0.02 -0.12 -0.53 -0.04 1.46 0.79 2hm9A17 LYS 127 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.60 2hm9A17 LYS 127 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 2hm9A17 LYS 127 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2hm9A17 LYS 127 HE3 0.00 -0.03 -0.30 -0.04 2.99 2.62 2hm9A17 MET 128 H 0.02 0.33 0.25 -0.55 8.47 8.52 2hm9A17 MET 128 HA -0.11 -0.08 0.51 -0.75 4.52 4.09 2hm9A17 MET 128 HB2 -0.11 -0.06 0.04 -0.04 2.15 1.99 2hm9A17 MET 128 HB3 -0.05 0.18 0.11 -0.04 2.03 2.23 2hm9A17 MET 128 HG2 -0.55 0.01 -0.10 -0.04 2.63 1.95 2hm9A17 MET 128 HG3 -0.39 0.38 -0.22 -0.04 2.56 2.29 2hm9A17 MET 128 HE3 -1.63 0.04 -0.11 -0.04 2.10 0.35 2hm9A17 ILE 129 H -0.16 -0.02 0.16 -0.55 8.25 7.67 2hm9A17 ILE 129 HA -0.08 0.08 0.42 -0.75 4.18 3.85 2hm9A17 ILE 129 HB -0.08 0.11 0.07 -0.04 1.89 1.95 2hm9A17 ILE 129 HG12 -0.02 -0.08 0.04 -0.04 1.49 1.38 2hm9A17 ILE 129 HG13 -0.24 -0.09 0.04 -0.04 1.21 0.88 2hm9A17 ILE 129 HG23 -0.03 -0.01 0.05 -0.04 0.93 0.90 2hm9A17 ILE 129 HD13 -0.10 0.08 -0.24 -0.04 0.88 0.57 2hm9A17 PRO 130 HA -0.12 0.06 0.39 -0.51 4.44 4.27 2hm9A17 PRO 130 HB2 -0.09 0.03 -0.08 -0.04 2.28 2.09 2hm9A17 PRO 130 HB3 -0.06 0.03 0.09 -0.04 2.02 2.05 2hm9A17 PRO 130 HG2 -0.07 0.02 0.07 -0.04 2.03 2.00 2hm9A17 PRO 130 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 2hm9A17 PRO 130 HD2 -0.07 0.02 0.21 -0.04 3.68 3.80 2hm9A17 PRO 130 HD3 -0.05 0.15 0.17 -0.04 3.65 3.88 2hm9A17 LEU 131 H -0.29 0.18 0.18 -0.55 8.37 7.89 2hm9A17 LEU 131 HA -0.41 0.19 0.81 -0.75 4.35 4.19 2hm9A17 LEU 131 HB2 -1.28 -0.03 -0.05 -0.04 1.64 0.24 2hm9A17 LEU 131 HB3 -1.05 0.03 -0.11 -0.04 1.64 0.48 2hm9A17 LEU 131 HG -0.50 0.15 -0.48 -0.04 1.64 0.78 2hm9A17 LEU 131 HD13 -0.84 -0.00 -0.14 -0.04 0.93 -0.10 2hm9A17 LEU 131 HD23 -0.49 -0.01 -0.15 -0.04 0.89 0.20 2hm9A17 ASN 132 H -0.34 0.25 0.02 -0.55 8.53 7.92 2hm9A17 ASN 132 HA -0.13 0.11 0.73 -0.75 4.76 4.72 2hm9A17 ASN 132 HB2 -0.01 0.08 0.14 -0.04 2.88 3.05 2hm9A17 ASN 132 HB3 0.09 -0.08 0.17 -0.04 2.79 2.92 2hm9A17 ASN 132 HD21 0.02 0.05 0.00 -0.04 7.03 7.06 2hm9A17 ASN 132 HD22 0.00 0.01 -0.02 -0.04 7.74 7.70 2hm9A17 TRP 133 H -0.15 0.34 0.11 -0.55 7.97 7.73 2hm9A17 TRP 133 HA -0.29 0.11 0.33 -0.75 4.62 4.01 2hm9A17 TRP 133 HB2 -0.11 -0.05 0.11 -0.04 3.23 3.14 2hm9A17 TRP 133 HB3 -0.29 0.06 -0.01 -0.04 3.23 2.95 2hm9A17 TRP 133 HD1 -0.10 -0.00 0.04 -0.04 7.22 7.12 2hm9A17 TRP 133 HE1 -0.07 0.02 -0.03 -0.04 10.20 10.08 2hm9A17 TRP 133 HE3 -1.41 0.05 -0.07 -0.04 7.59 6.12 2hm9A17 TRP 133 HZ2 0.12 0.02 -0.11 -0.04 7.44 7.43 2hm9A17 TRP 133 HZ3 -1.63 0.00 -0.16 -0.04 7.13 5.30 2hm9A17 TRP 133 HH2 0.09 0.01 -0.16 -0.04 7.19 7.09 2hm9A17 ASP 134 H 0.17 0.01 -0.12 -0.55 8.40 7.91 2hm9A17 ASP 134 HA 0.18 0.12 0.37 -0.75 4.63 4.55 2hm9A17 ASP 134 HB2 0.10 0.02 0.06 -0.04 2.71 2.85 2hm9A17 ASP 134 HB3 0.10 -0.09 0.08 -0.04 2.70 2.75 2hm9A17 ASP 135 H 0.14 -0.04 -0.43 -0.55 8.40 7.53 2hm9A17 ASP 135 HA 0.02 0.05 0.41 -0.75 4.63 4.35 2hm9A17 ASP 135 HB2 0.08 -0.15 0.09 -0.04 2.71 2.68 2hm9A17 ASP 135 HB3 0.26 0.13 0.04 -0.04 2.70 3.10 2hm9A17 PHE 136 H 0.44 0.20 -0.33 -0.55 8.34 8.10 2hm9A17 PHE 136 HA 0.16 0.09 0.84 -0.75 4.62 4.96 2hm9A17 PHE 136 HB2 0.14 -0.03 -0.06 -0.04 3.15 3.16 2hm9A17 PHE 136 HB3 0.32 -0.04 -0.32 -0.04 3.06 2.98 2hm9A17 PHE 136 HD2 0.03 0.07 -0.20 -0.04 7.28 7.14 2hm9A17 PHE 136 HE2 -0.06 0.12 -0.03 -0.04 7.38 7.37 2hm9A17 PHE 136 HZ -0.09 0.10 0.01 -0.04 7.32 7.30 2hm9A17 THR 137 H 0.32 0.40 0.18 -0.55 8.28 8.64 2hm9A17 THR 137 HA 0.51 0.16 0.94 -0.75 4.39 5.24 2hm9A17 THR 137 HB 0.14 0.02 0.13 -0.04 4.32 4.56 2hm9A17 THR 137 HG23 0.09 0.03 -0.04 -0.04 1.22 1.26 2hm9A17 LYS 138 H 0.01 0.14 0.13 -0.55 8.42 8.15 2hm9A17 LYS 138 HA -0.65 0.03 0.59 -0.75 4.32 3.54 2hm9A17 LYS 138 HB2 -3.64 -0.01 0.02 -0.04 1.87 -1.80 2hm9A17 LYS 138 HB3 -0.91 -0.02 0.11 -0.04 1.79 0.92 2hm9A17 LYS 138 HG2 -0.52 -0.03 -0.28 -0.04 1.46 0.59 2hm9A17 LYS 138 HG3 -0.67 0.10 -0.08 -0.04 1.46 0.77 2hm9A17 LYS 138 HD2 -0.62 -0.01 -0.06 -0.04 1.69 0.96 2hm9A17 LYS 138 HD3 -1.46 -0.01 -0.10 -0.04 1.68 0.06 2hm9A17 LYS 138 HE2 -0.29 -0.03 -0.20 -0.04 2.99 2.44 2hm9A17 LYS 138 HE3 -0.24 -0.02 -0.10 -0.04 2.99 2.59 2hm9A17 VAL 139 H -0.22 0.52 0.53 -0.55 8.24 8.53 2hm9A17 VAL 139 HA -0.07 0.13 0.77 -0.75 4.13 4.21 2hm9A17 VAL 139 HB -0.02 -0.03 -0.01 -0.04 2.12 2.02 2hm9A17 VAL 139 HG13 0.03 0.01 0.05 -0.04 0.97 1.01 2hm9A17 VAL 139 HG23 0.00 -0.03 0.06 -0.04 0.95 0.93 2hm9A17 SER 140 H -0.18 0.34 0.34 -0.55 8.46 8.41 2hm9A17 SER 140 HA -0.12 0.13 0.59 -0.75 4.49 4.33 2hm9A17 SER 140 HB2 -0.05 -0.04 -0.11 -0.04 3.95 3.71 2hm9A17 SER 140 HB3 -0.05 0.00 0.02 -0.04 3.93 3.86 2hm9A17 SER 141 H -0.09 0.28 0.25 -0.55 8.46 8.35 2hm9A17 SER 141 HA -0.06 0.14 0.77 -0.75 4.49 4.58 2hm9A17 SER 141 HB2 -0.09 0.15 0.17 -0.04 3.95 4.13 2hm9A17 SER 141 HB3 -0.19 -0.03 -0.09 -0.04 3.93 3.58 2hm9A17 ARG 142 H -0.01 0.97 0.48 -0.55 8.46 9.35 2hm9A17 ARG 142 HA -0.03 0.15 0.93 -0.75 4.34 4.64 2hm9A17 ARG 142 HB2 0.02 0.04 -0.09 -0.04 1.90 1.82 2hm9A17 ARG 142 HB3 0.12 -0.04 0.07 -0.04 1.80 1.90 2hm9A17 ARG 142 HG2 0.06 -0.02 -0.11 -0.04 1.67 1.55 2hm9A17 ARG 142 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.66 2hm9A17 ARG 142 HD2 -0.01 0.04 0.04 -0.04 3.22 3.26 2hm9A17 ARG 142 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 2hm9A17 THR 143 H -0.05 0.21 0.18 -0.55 8.28 8.08 2hm9A17 THR 143 HA -0.17 0.13 1.15 -0.75 4.39 4.75 2hm9A17 THR 143 HB -0.07 -0.01 0.13 -0.04 4.32 4.33 2hm9A17 THR 143 HG23 -0.11 0.02 -0.14 -0.04 1.22 0.96 2hm9A17 VAL 144 H -0.30 0.51 0.37 -0.55 8.24 8.27 2hm9A17 VAL 144 HA -0.12 0.15 0.99 -0.75 4.13 4.40 2hm9A17 VAL 144 HB -0.22 -0.04 -0.06 -0.04 2.12 1.76 2hm9A17 VAL 144 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 2hm9A17 VAL 144 HG23 -0.66 -0.03 0.07 -0.04 0.95 0.29 2hm9A17 GLU 145 H -0.09 0.20 0.13 -0.55 8.60 8.30 2hm9A17 GLU 145 HA -0.10 0.09 1.06 -0.75 4.29 4.59 2hm9A17 GLU 145 HB2 -0.05 -0.00 0.11 -0.04 2.09 2.11 2hm9A17 GLU 145 HB3 -0.05 0.07 0.01 -0.04 1.99 1.99 2hm9A17 GLU 145 HG2 -0.08 0.04 -0.21 -0.04 2.34 2.05 2hm9A17 GLU 145 HG3 -0.07 -0.02 -0.15 -0.04 2.34 2.05 2hm9A17 ASP 146 H -0.03 0.08 0.10 -0.55 8.40 8.00 2hm9A17 ASP 146 HA -0.00 0.16 0.56 -0.75 4.63 4.59 2hm9A17 ASP 146 HB2 0.07 0.11 -0.23 -0.04 2.71 2.61 2hm9A17 ASP 146 HB3 0.03 0.01 -0.12 -0.04 2.70 2.58 2hm9A17 THR 147 H 0.01 0.10 0.12 -0.55 8.28 7.96 2hm9A17 THR 147 HA -0.00 0.14 0.40 -0.75 4.39 4.17 2hm9A17 THR 147 HB 0.01 0.04 0.04 -0.04 4.32 4.36 2hm9A17 THR 147 HG23 0.01 0.02 0.06 -0.04 1.22 1.26 2hm9A17 ASN 148 H 0.01 -0.00 -0.06 -0.55 8.53 7.94 2hm9A17 ASN 148 HA 0.00 0.30 0.79 -0.75 4.76 5.10 2hm9A17 ASN 148 HB2 0.03 -0.01 0.13 -0.04 2.88 2.99 2hm9A17 ASN 148 HB3 0.02 -0.18 0.02 -0.04 2.79 2.61 2hm9A17 ASN 148 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 2hm9A17 ASN 148 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 2hm9A17 PRO 149 HA -0.02 0.14 0.36 -0.51 4.44 4.41 2hm9A17 PRO 149 HB2 -0.02 0.04 -0.04 -0.04 2.28 2.22 2hm9A17 PRO 149 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 2hm9A17 PRO 149 HG2 -0.02 -0.03 0.12 -0.04 2.03 2.05 2hm9A17 PRO 149 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 2hm9A17 PRO 149 HD2 -0.01 0.05 0.28 -0.04 3.68 3.96 2hm9A17 PRO 149 HD3 -0.01 0.28 0.22 -0.04 3.65 4.10 2hm9A17 ALA 150 H -0.01 0.11 -0.18 -0.55 8.40 7.78 2hm9A17 ALA 150 HA -0.00 -0.03 0.50 -0.75 4.34 4.06 2hm9A17 ALA 150 HB3 -0.03 0.01 0.04 -0.04 1.41 1.40 2hm9A17 LEU 151 H 0.03 -0.01 -0.36 -0.55 8.37 7.48 2hm9A17 LEU 151 HA 0.02 0.06 0.38 -0.75 4.35 4.06 2hm9A17 LEU 151 HB2 0.03 0.08 0.11 -0.04 1.64 1.82 2hm9A17 LEU 151 HB3 0.03 -0.05 0.04 -0.04 1.64 1.63 2hm9A17 LEU 151 HG 0.05 -0.07 0.04 -0.04 1.64 1.62 2hm9A17 LEU 151 HD13 0.03 -0.01 0.07 -0.04 0.93 0.98 2hm9A17 LEU 151 HD23 0.08 0.02 -0.05 -0.04 0.89 0.89 2hm9A17 THR 152 H 0.02 0.29 -0.25 -0.55 8.28 7.79 2hm9A17 THR 152 HA 0.02 -0.12 0.53 -0.75 4.39 4.07 2hm9A17 THR 152 HB -0.03 0.19 0.22 -0.04 4.32 4.67 2hm9A17 THR 152 HG23 -0.09 0.08 0.04 -0.04 1.22 1.20 2hm9A17 HIS 153 H -0.32 0.32 0.41 -0.55 8.41 8.28 2hm9A17 HIS 153 HA -0.23 0.29 0.99 -0.75 4.63 4.92 2hm9A17 HIS 153 HB2 -0.41 -0.02 0.05 -0.04 3.26 2.84 2hm9A17 HIS 153 HB3 -0.28 0.04 -0.11 -0.04 3.20 2.80 2hm9A17 HIS 153 HD2 -0.55 0.03 -0.14 -0.04 6.97 6.27 2hm9A17 HIS 153 HE1 -0.05 -0.11 -0.05 -0.04 7.75 7.50 2hm9A17 THR 154 H -0.26 0.46 0.42 -0.55 8.28 8.36 2hm9A17 THR 154 HA -0.47 0.08 1.18 -0.75 4.39 4.43 2hm9A17 THR 154 HB -0.17 -0.01 0.09 -0.04 4.32 4.19 2hm9A17 THR 154 HG23 -0.13 0.05 -0.14 -0.04 1.22 0.96 2hm9A17 TYR 155 H -0.21 0.84 0.46 -0.55 8.29 8.83 2hm9A17 TYR 155 HA -0.20 0.28 1.15 -0.75 4.56 5.04 2hm9A17 TYR 155 HB2 -0.17 -0.08 0.18 -0.04 3.06 2.96 2hm9A17 TYR 155 HB3 -0.26 0.06 0.02 -0.04 2.98 2.76 2hm9A17 TYR 155 HD2 -0.52 0.03 -0.08 -0.04 7.15 6.54 2hm9A17 TYR 155 HE2 -0.33 -0.01 -0.09 -0.04 6.85 6.38 2hm9A17 GLU 156 H 0.02 0.58 0.39 -0.55 8.60 9.05 2hm9A17 GLU 156 HA -0.07 0.15 1.18 -0.75 4.29 4.80 2hm9A17 GLU 156 HB2 0.22 0.01 0.07 -0.04 2.09 2.35 2hm9A17 GLU 156 HB3 -0.15 0.02 0.03 -0.04 1.99 1.84 2hm9A17 GLU 156 HG2 -0.07 0.00 -0.12 -0.04 2.34 2.11 2hm9A17 GLU 156 HG3 -0.06 -0.07 -0.70 -0.04 2.34 1.48 2hm9A17 VAL 157 H -0.17 0.73 0.45 -0.55 8.24 8.70 2hm9A17 VAL 157 HA 0.19 0.45 1.28 -0.75 4.13 5.31 2hm9A17 VAL 157 HB -0.01 -0.09 0.17 -0.04 2.12 2.15 2hm9A17 VAL 157 HG13 0.13 0.03 -0.07 -0.04 0.97 1.01 2hm9A17 VAL 157 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 2hm9A17 TRP 158 H 0.50 0.74 0.40 -0.55 7.97 9.06 2hm9A17 TRP 158 HA 0.16 0.06 1.01 -0.75 4.62 5.10 2hm9A17 TRP 158 HB2 0.25 -0.03 -0.02 -0.04 3.23 3.39 2hm9A17 TRP 158 HB3 0.33 0.05 -0.32 -0.04 3.23 3.25 2hm9A17 TRP 158 HD1 0.21 0.16 -0.19 -0.04 7.22 7.36 2hm9A17 TRP 158 HE1 -0.04 -0.00 -0.18 -0.04 10.20 9.94 2hm9A17 TRP 158 HE3 0.29 0.07 -0.52 -0.04 7.59 7.39 2hm9A17 TRP 158 HZ2 -0.31 -0.01 -0.09 -0.04 7.44 6.99 2hm9A17 TRP 158 HZ3 0.13 0.08 0.07 -0.04 7.13 7.38 2hm9A17 TRP 158 HH2 -0.10 -0.01 -0.03 -0.04 7.19 7.00 2hm9A17 GLN 159 H 0.30 0.55 0.26 -0.55 8.47 9.04 2hm9A17 GLN 159 HA 0.28 0.41 1.21 -0.75 4.36 5.51 2hm9A17 GLN 159 HB2 0.12 -0.02 0.17 -0.04 2.15 2.38 2hm9A17 GLN 159 HB3 0.12 0.09 0.07 -0.04 2.02 2.26 2hm9A17 GLN 159 HG2 0.15 0.05 -0.07 -0.04 2.40 2.48 2hm9A17 GLN 159 HG3 0.09 -0.10 -0.06 -0.04 2.39 2.29 2hm9A17 GLN 159 HE21 0.09 -0.02 -0.05 -0.04 6.97 6.96 2hm9A17 GLN 159 HE22 0.07 -0.01 -0.03 -0.04 7.69 7.68 2hm9A17 LYS 160 H 0.27 0.54 0.29 -0.55 8.42 8.97 2hm9A17 LYS 160 HA -0.42 -0.02 0.51 -0.75 4.32 3.64 2hm9A17 LYS 160 HB2 0.13 0.18 0.24 -0.04 1.87 2.38 2hm9A17 LYS 160 HB3 -0.08 -0.07 0.08 -0.04 1.79 1.67 2hm9A17 LYS 160 HG2 -1.46 -0.01 0.02 -0.04 1.46 -0.03 2hm9A17 LYS 160 HG3 -0.73 0.06 0.02 -0.04 1.46 0.77 2hm9A17 LYS 160 HD2 -0.15 -0.05 -0.13 -0.04 1.69 1.31 2hm9A17 LYS 160 HD3 -0.26 0.06 -0.29 -0.04 1.68 1.15 2hm9A17 LYS 160 HE2 -0.32 0.01 -0.01 -0.04 2.99 2.64 2hm9A17 LYS 160 HE3 -0.18 0.04 -0.00 -0.04 2.99 2.81 2hm9A17 LYS 161 H -0.22 0.32 0.34 -0.55 8.42 8.30 2hm9A17 LYS 161 HA -0.03 0.12 0.97 -0.75 4.32 4.63 2hm9A17 LYS 161 HB2 -0.00 -0.09 0.06 -0.04 1.87 1.79 2hm9A17 LYS 161 HB3 0.02 0.06 0.04 -0.04 1.79 1.86 2hm9A17 LYS 161 HG2 0.04 -0.03 0.09 -0.04 1.46 1.52 2hm9A17 LYS 161 HG3 -0.06 0.17 0.32 -0.04 1.46 1.85 2hm9A17 LYS 161 HD2 -0.01 -0.06 -0.15 -0.04 1.69 1.44 2hm9A17 LYS 161 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.60 2hm9A17 LYS 161 HE2 0.01 0.21 0.05 -0.04 2.99 3.22 2hm9A17 LYS 161 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2hm9A17 ALA 162 H -0.03 0.12 0.07 -0.55 8.40 8.02 2hm9A17 ALA 162 HA -0.05 0.25 0.68 -0.75 4.34 4.46 2hm9A17 ALA 162 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41