============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 2 1.000 8.740 33.636 17.016 -99.200 -91.000 TYR 8 0.840 -3.615 33.013 12.842 -99.200 -91.000 TRP 10 1.040 2.151 27.282 6.733 -99.200 -91.000 TRP6 10 1.020 3.269 27.327 4.660 -99.200 -91.000 PHE 14 1.000 4.096 30.932 10.910 -99.200 -91.000 PHE 17 1.000 12.757 24.123 5.152 -99.200 -91.000 TYR 18 0.840 10.655 17.184 9.393 -99.200 -91.000 HIS 25 0.900 2.718 23.085 11.564 -99.200 -91.000 PHE 29 1.000 -0.692 29.612 10.607 -99.200 -91.000 HIS 43 0.900 -16.685 29.128 11.154 -99.200 -91.000 HIS 54 0.900 0.311 19.146 13.175 -99.200 -91.000 PHE 55 1.000 -1.699 20.183 18.742 -99.200 -91.000 TYR 67 0.840 12.198 15.886 19.460 -99.200 -91.000 TYR 70 0.840 5.892 11.511 22.604 -99.200 -91.000 HIS 73 0.900 6.334 19.357 19.836 -99.200 -91.000 HIS 77 0.900 1.653 18.738 19.833 -99.200 -91.000 PHE 80 1.000 -4.360 25.536 20.702 -99.200 -91.000 HIS 82 0.900 -8.378 21.723 29.981 -99.200 -91.000 TRP 87 1.040 -13.766 28.655 21.505 -99.200 -91.000 TRP6 87 1.020 -11.593 29.461 21.109 -99.200 -91.000 TYR 93 0.840 -4.032 30.713 24.836 -99.200 -91.000 TRP 97 1.040 -0.527 27.304 22.306 -99.200 -91.000 TRP6 97 1.020 -0.365 25.583 20.677 -99.200 -91.000 HIS 101 0.900 3.418 23.823 19.490 -99.200 -91.000 PHE 107 1.000 10.300 27.150 12.484 -99.200 -91.000 TYR 109 0.840 8.971 18.986 14.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hmdA1 GLY 1 HA2 -0.15 -0.12 0.20 -0.51 4.01 3.43 1hmdA1 GLY 1 HA3 -0.12 -0.05 0.09 -0.51 4.01 3.42 1hmdA1 PHE 2 H 0.11 0.06 0.06 -0.55 8.34 8.02 1hmdA1 PHE 2 HA -0.06 0.18 0.76 -0.75 4.62 4.74 1hmdA1 PHE 2 HB2 -0.06 -0.02 -0.06 -0.04 3.15 2.97 1hmdA1 PHE 2 HB3 -0.11 0.01 0.08 -0.04 3.06 3.00 1hmdA1 PHE 2 HD2 -0.12 -0.03 -0.02 -0.04 7.28 7.06 1hmdA1 PHE 2 HE2 -0.14 -0.01 -0.03 -0.04 7.38 7.16 1hmdA1 PHE 2 HZ -0.14 0.04 -0.13 -0.04 7.32 7.04 1hmdA1 PRO 3 HA 0.07 0.03 0.41 -0.51 4.44 4.45 1hmdA1 PRO 3 HB2 0.06 0.03 -0.14 -0.04 2.28 2.19 1hmdA1 PRO 3 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1hmdA1 PRO 3 HG2 0.04 -0.01 0.02 -0.04 2.03 2.05 1hmdA1 PRO 3 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 1hmdA1 PRO 3 HD2 0.17 0.07 0.20 -0.04 3.68 4.09 1hmdA1 PRO 3 HD3 0.04 0.21 0.19 -0.04 3.65 4.06 1hmdA1 ILE 4 H 0.10 0.13 0.10 -0.55 8.25 8.03 1hmdA1 ILE 4 HA 0.23 0.16 0.68 -0.75 4.18 4.50 1hmdA1 ILE 4 HB 0.13 -0.05 0.12 -0.04 1.89 2.05 1hmdA1 ILE 4 HG12 0.10 -0.00 0.01 -0.04 1.49 1.56 1hmdA1 ILE 4 HG13 0.10 -0.05 -0.03 -0.04 1.21 1.18 1hmdA1 ILE 4 HG23 0.27 0.04 -0.09 -0.04 0.93 1.10 1hmdA1 ILE 4 HD13 0.15 0.04 -0.18 -0.04 0.88 0.85 1hmdA1 PRO 5 HA 0.08 0.01 0.38 -0.51 4.44 4.41 1hmdA1 PRO 5 HB2 -0.04 -0.03 0.07 -0.04 2.28 2.25 1hmdA1 PRO 5 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 1hmdA1 PRO 5 HG2 -0.11 0.05 0.07 -0.04 2.03 2.00 1hmdA1 PRO 5 HG3 0.17 0.00 0.05 -0.04 2.03 2.20 1hmdA1 PRO 5 HD2 0.18 0.04 0.18 -0.04 3.68 4.04 1hmdA1 PRO 5 HD3 0.25 0.34 0.24 -0.04 3.65 4.44 1hmdA1 ASP 6 H 0.06 0.21 0.03 -0.55 8.40 8.16 1hmdA1 ASP 6 HA 0.13 -0.08 0.34 -0.75 4.63 4.26 1hmdA1 ASP 6 HB2 0.10 0.11 -0.15 -0.04 2.71 2.73 1hmdA1 ASP 6 HB3 0.06 -0.01 0.08 -0.04 2.70 2.79 1hmdA1 PRO 7 HA 0.10 0.06 0.30 -0.51 4.44 4.39 1hmdA1 PRO 7 HB2 0.07 0.05 -0.14 -0.04 2.28 2.22 1hmdA1 PRO 7 HB3 0.06 0.05 0.05 -0.04 2.02 2.14 1hmdA1 PRO 7 HG2 0.03 0.00 -0.02 -0.04 2.03 2.00 1hmdA1 PRO 7 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1hmdA1 PRO 7 HD2 0.03 0.13 0.35 -0.04 3.68 4.16 1hmdA1 PRO 7 HD3 0.04 0.09 0.21 -0.04 3.65 3.95 1hmdA1 TYR 8 H 0.23 0.13 0.01 -0.55 8.29 8.11 1hmdA1 TYR 8 HA 0.12 0.20 0.29 -0.75 4.56 4.42 1hmdA1 TYR 8 HB2 0.08 0.04 0.12 -0.04 3.06 3.26 1hmdA1 TYR 8 HB3 0.09 -0.06 0.19 -0.04 2.98 3.16 1hmdA1 TYR 8 HD2 0.11 0.15 0.02 -0.04 7.15 7.38 1hmdA1 TYR 8 HE2 -0.10 0.02 0.02 -0.04 6.85 6.75 1hmdA1 CYS 9 H -0.09 0.50 0.26 -0.55 8.50 8.62 1hmdA1 CYS 9 HA -0.03 0.02 0.57 -0.75 4.58 4.39 1hmdA1 CYS 9 HB2 0.00 0.01 -0.28 -0.04 2.97 2.66 1hmdA1 CYS 9 HB3 -0.04 0.10 -0.03 -0.04 2.97 2.96 1hmdA1 TRP 10 H -0.23 0.09 0.13 -0.55 7.97 7.41 1hmdA1 TRP 10 HA -1.72 0.06 0.57 -0.75 4.62 2.79 1hmdA1 TRP 10 HB2 -0.77 -0.01 0.08 -0.04 3.23 2.49 1hmdA1 TRP 10 HB3 -0.35 -0.02 0.08 -0.04 3.23 2.91 1hmdA1 TRP 10 HD1 -0.12 -0.00 -0.12 -0.04 7.22 6.94 1hmdA1 TRP 10 HE1 0.18 0.02 -0.13 -0.04 10.20 10.23 1hmdA1 TRP 10 HE3 -0.13 -0.00 -0.41 -0.04 7.59 7.00 1hmdA1 TRP 10 HZ2 -0.00 -0.10 -0.16 -0.04 7.44 7.14 1hmdA1 TRP 10 HZ3 -0.05 -0.01 -0.20 -0.04 7.13 6.83 1hmdA1 TRP 10 HH2 -0.04 -0.01 -0.12 -0.04 7.19 6.98 1hmdA1 ASP 11 H -0.86 0.20 0.23 -0.55 8.40 7.41 1hmdA1 ASP 11 HA -0.23 0.20 0.72 -0.75 4.63 4.56 1hmdA1 ASP 11 HB2 -0.16 -0.04 0.12 -0.04 2.71 2.59 1hmdA1 ASP 11 HB3 -0.16 0.17 -0.18 -0.04 2.70 2.49 1hmdA1 ILE 12 H -0.29 0.23 0.13 -0.55 8.25 7.78 1hmdA1 ILE 12 HA -0.76 0.07 0.27 -0.75 4.18 3.00 1hmdA1 ILE 12 HB -0.05 0.04 0.12 -0.04 1.89 1.96 1hmdA1 ILE 12 HG12 -0.12 -0.07 0.09 -0.04 1.49 1.34 1hmdA1 ILE 12 HG13 -0.10 0.07 -0.16 -0.04 1.21 0.98 1hmdA1 ILE 12 HG23 0.10 0.01 0.02 -0.04 0.93 1.03 1hmdA1 ILE 12 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 1hmdA1 SER 13 H -0.34 0.07 -0.37 -0.55 8.46 7.28 1hmdA1 SER 13 HA -0.18 0.14 0.49 -0.75 4.49 4.18 1hmdA1 SER 13 HB2 -0.24 0.07 0.10 -0.04 3.95 3.85 1hmdA1 SER 13 HB3 -0.21 -0.05 0.06 -0.04 3.93 3.69 1hmdA1 PHE 14 H -0.51 0.32 -0.24 -0.55 8.34 7.36 1hmdA1 PHE 14 HA -0.08 0.19 0.61 -0.75 4.62 4.58 1hmdA1 PHE 14 HB2 -1.29 0.10 0.11 -0.04 3.15 2.03 1hmdA1 PHE 14 HB3 -0.08 -0.06 0.07 -0.04 3.06 2.95 1hmdA1 PHE 14 HD2 -0.44 -0.08 0.06 -0.04 7.28 6.78 1hmdA1 PHE 14 HE2 -0.22 0.06 0.06 -0.04 7.38 7.24 1hmdA1 PHE 14 HZ -0.04 0.11 0.03 -0.04 7.32 7.37 1hmdA1 ARG 15 H -0.20 0.33 -0.43 -0.55 8.46 7.61 1hmdA1 ARG 15 HA 0.28 -0.11 0.29 -0.75 4.34 4.05 1hmdA1 ARG 15 HB2 -0.34 0.24 0.10 -0.04 1.90 1.87 1hmdA1 ARG 15 HB3 -0.93 -0.10 -0.19 -0.04 1.80 0.55 1hmdA1 ARG 15 HG2 0.18 -0.11 0.00 -0.04 1.67 1.70 1hmdA1 ARG 15 HG3 0.07 -0.03 0.07 -0.04 1.67 1.74 1hmdA1 ARG 15 HD2 -0.07 0.11 0.03 -0.04 3.22 3.24 1hmdA1 ARG 15 HD3 -0.19 -0.04 -0.03 -0.04 3.22 2.92 1hmdA1 THR 16 H 0.10 -0.03 0.18 -0.55 8.28 7.97 1hmdA1 THR 16 HA -0.12 0.35 0.73 -0.75 4.39 4.60 1hmdA1 THR 16 HB 0.44 0.06 0.04 -0.04 4.32 4.82 1hmdA1 THR 16 HG23 0.51 0.05 -0.09 -0.04 1.22 1.65 1hmdA1 PHE 17 H -0.32 -0.01 -0.04 -0.55 8.34 7.42 1hmdA1 PHE 17 HA -0.01 0.00 0.21 -0.75 4.62 4.06 1hmdA1 PHE 17 HB2 -0.21 0.30 0.24 -0.04 3.15 3.44 1hmdA1 PHE 17 HB3 -0.18 -0.03 0.17 -0.04 3.06 2.97 1hmdA1 PHE 17 HD2 -0.09 0.05 -0.17 -0.04 7.28 7.03 1hmdA1 PHE 17 HE2 -0.08 0.03 -0.07 -0.04 7.38 7.22 1hmdA1 PHE 17 HZ -0.05 0.02 -0.05 -0.04 7.32 7.19 1hmdA1 TYR 18 H 0.23 0.08 -0.39 -0.55 8.29 7.66 1hmdA1 TYR 18 HA 0.07 0.20 0.75 -0.75 4.56 4.83 1hmdA1 TYR 18 HB2 0.11 -0.05 0.12 -0.04 3.06 3.20 1hmdA1 TYR 18 HB3 0.04 -0.04 0.07 -0.04 2.98 3.01 1hmdA1 TYR 18 HD2 0.14 -0.02 -0.05 -0.04 7.15 7.18 1hmdA1 TYR 18 HE2 0.14 0.07 -0.01 -0.04 6.85 7.01 1hmdA1 THR 19 H 0.08 0.32 0.06 -0.55 8.28 8.20 1hmdA1 THR 19 HA 0.02 0.04 0.36 -0.75 4.39 4.06 1hmdA1 THR 19 HB -0.00 0.05 0.05 -0.04 4.32 4.37 1hmdA1 THR 19 HG23 0.04 0.04 0.01 -0.04 1.22 1.26 1hmdA1 ILE 20 H 0.06 0.15 -0.12 -0.55 8.25 7.79 1hmdA1 ILE 20 HA -0.01 0.10 0.37 -0.75 4.18 3.88 1hmdA1 ILE 20 HB 0.02 0.05 0.06 -0.04 1.89 1.98 1hmdA1 ILE 20 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1hmdA1 ILE 20 HG13 0.01 0.05 -0.01 -0.04 1.21 1.22 1hmdA1 ILE 20 HG23 0.05 0.01 -0.03 -0.04 0.93 0.91 1hmdA1 ILE 20 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 1hmdA1 ILE 21 H 0.08 0.07 -0.28 -0.55 8.25 7.57 1hmdA1 ILE 21 HA 0.01 0.09 0.54 -0.75 4.18 4.07 1hmdA1 ILE 21 HB 0.17 0.06 0.11 -0.04 1.89 2.19 1hmdA1 ILE 21 HG12 0.03 -0.11 0.01 -0.04 1.49 1.37 1hmdA1 ILE 21 HG13 -0.04 0.04 0.02 -0.04 1.21 1.18 1hmdA1 ILE 21 HG23 0.02 0.02 -0.14 -0.04 0.93 0.79 1hmdA1 ILE 21 HD13 0.03 0.03 -0.00 -0.04 0.88 0.90 1hmdA1 ASP 22 H 0.02 0.56 -0.03 -0.55 8.40 8.41 1hmdA1 ASP 22 HA 0.07 0.06 0.45 -0.75 4.63 4.46 1hmdA1 ASP 22 HB2 -0.06 0.08 0.06 -0.04 2.71 2.75 1hmdA1 ASP 22 HB3 -0.16 0.02 -0.08 -0.04 2.70 2.43 1hmdA1 ASP 23 H -0.14 0.63 -0.11 -0.55 8.40 8.23 1hmdA1 ASP 23 HA -0.32 0.01 0.53 -0.75 4.63 4.11 1hmdA1 ASP 23 HB2 -0.10 0.06 0.13 -0.04 2.71 2.77 1hmdA1 ASP 23 HB3 -0.12 -0.02 0.02 -0.04 2.70 2.55 1hmdA1 GLU 24 H -0.12 0.54 -0.17 -0.55 8.60 8.30 1hmdA1 GLU 24 HA -0.06 0.04 0.50 -0.75 4.29 4.01 1hmdA1 GLU 24 HB2 -0.09 0.11 0.20 -0.04 2.09 2.27 1hmdA1 GLU 24 HB3 0.02 -0.06 0.05 -0.04 1.99 1.97 1hmdA1 GLU 24 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1hmdA1 GLU 24 HG3 0.01 0.20 0.12 -0.04 2.34 2.63 1hmdA1 HIS 25 H -0.22 0.60 -0.12 -0.55 8.41 8.12 1hmdA1 HIS 25 HA -0.10 0.01 0.42 -0.75 4.63 4.21 1hmdA1 HIS 25 HB2 0.11 0.11 0.15 -0.04 3.26 3.60 1hmdA1 HIS 25 HB3 0.41 -0.06 -0.02 -0.04 3.20 3.49 1hmdA1 HIS 25 HD2 -0.38 -0.05 -0.03 -0.04 6.97 6.47 1hmdA1 HIS 25 HE1 0.34 0.02 -0.04 -0.04 7.75 8.03 1hmdA1 LYS 26 H -0.25 0.51 -0.23 -0.55 8.42 7.90 1hmdA1 LYS 26 HA 0.00 -0.06 0.47 -0.75 4.32 3.97 1hmdA1 LYS 26 HB2 -0.27 0.25 0.13 -0.04 1.87 1.94 1hmdA1 LYS 26 HB3 -0.19 -0.05 0.07 -0.04 1.79 1.57 1hmdA1 LYS 26 HG2 -0.84 -0.08 0.03 -0.04 1.46 0.52 1hmdA1 LYS 26 HG3 -1.31 0.21 0.09 -0.04 1.46 0.40 1hmdA1 LYS 26 HD2 -0.48 0.02 0.05 -0.04 1.69 1.24 1hmdA1 LYS 26 HD3 -0.46 -0.02 -0.01 -0.04 1.68 1.15 1hmdA1 LYS 26 HE2 -1.97 -0.03 -0.11 -0.04 2.99 0.84 1hmdA1 LYS 26 HE3 -1.43 0.02 -0.26 -0.04 2.99 1.28 1hmdA1 THR 27 H -0.03 0.45 -0.40 -0.55 8.28 7.75 1hmdA1 THR 27 HA -0.00 0.02 0.42 -0.75 4.39 4.08 1hmdA1 THR 27 HB -0.02 -0.06 0.11 -0.04 4.32 4.31 1hmdA1 THR 27 HG23 -0.04 0.03 0.06 -0.04 1.22 1.23 1hmdA1 LEU 28 H 0.07 0.41 -0.19 -0.55 8.37 8.11 1hmdA1 LEU 28 HA 0.00 0.03 0.54 -0.75 4.35 4.17 1hmdA1 LEU 28 HB2 0.00 0.10 0.12 -0.04 1.64 1.83 1hmdA1 LEU 28 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 1hmdA1 LEU 28 HG 0.02 0.15 0.00 -0.04 1.64 1.77 1hmdA1 LEU 28 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.03 1hmdA1 LEU 28 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 1hmdA1 PHE 29 H 0.28 0.47 -0.05 -0.55 8.34 8.49 1hmdA1 PHE 29 HA 0.11 0.05 0.39 -0.75 4.62 4.42 1hmdA1 PHE 29 HB2 -0.02 0.06 0.18 -0.04 3.15 3.33 1hmdA1 PHE 29 HB3 -0.11 0.05 -0.07 -0.04 3.06 2.89 1hmdA1 PHE 29 HD2 -0.53 0.15 -0.25 -0.04 7.28 6.61 1hmdA1 PHE 29 HE2 -0.61 0.03 -0.08 -0.04 7.38 6.68 1hmdA1 PHE 29 HZ -1.94 0.04 -0.05 -0.04 7.32 5.33 1hmdA1 ASN 30 H 0.15 0.50 -0.15 -0.55 8.53 8.48 1hmdA1 ASN 30 HA 0.09 0.03 0.43 -0.75 4.76 4.55 1hmdA1 ASN 30 HB2 0.04 0.02 0.14 -0.04 2.88 3.04 1hmdA1 ASN 30 HB3 0.03 0.10 0.16 -0.04 2.79 3.03 1hmdA1 ASN 30 HD21 -0.03 -0.04 -0.09 -0.04 7.03 6.83 1hmdA1 ASN 30 HD22 -0.02 0.08 -0.14 -0.04 7.74 7.62 1hmdA1 GLY 31 H 0.02 0.51 -0.19 -0.55 8.43 8.23 1hmdA1 GLY 31 HA2 -0.06 -0.02 0.42 -0.51 4.01 3.83 1hmdA1 GLY 31 HA3 -0.05 0.05 0.31 -0.51 4.01 3.82 1hmdA1 ILE 32 H 0.05 0.51 -0.21 -0.55 8.25 8.06 1hmdA1 ILE 32 HA -0.04 -0.02 0.50 -0.75 4.18 3.86 1hmdA1 ILE 32 HB 0.17 0.15 0.13 -0.04 1.89 2.30 1hmdA1 ILE 32 HG12 0.03 -0.09 -0.04 -0.04 1.49 1.35 1hmdA1 ILE 32 HG13 0.03 0.08 0.02 -0.04 1.21 1.30 1hmdA1 ILE 32 HG23 -0.27 -0.03 -0.11 -0.04 0.93 0.49 1hmdA1 ILE 32 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.76 1hmdA1 LEU 33 H 0.16 0.67 0.00 -0.55 8.37 8.65 1hmdA1 LEU 33 HA 0.08 -0.02 0.55 -0.75 4.35 4.20 1hmdA1 LEU 33 HB2 0.24 0.25 0.18 -0.04 1.64 2.26 1hmdA1 LEU 33 HB3 0.10 0.08 0.22 -0.04 1.64 1.99 1hmdA1 LEU 33 HG 0.04 -0.04 -0.22 -0.04 1.64 1.38 1hmdA1 LEU 33 HD13 0.12 -0.02 0.03 -0.04 0.93 1.01 1hmdA1 LEU 33 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 1hmdA1 LEU 34 H -0.08 0.64 -0.05 -0.55 8.37 8.33 1hmdA1 LEU 34 HA -0.25 -0.00 0.50 -0.75 4.35 3.84 1hmdA1 LEU 34 HB2 -0.34 0.14 0.16 -0.04 1.64 1.56 1hmdA1 LEU 34 HB3 -1.36 -0.09 0.04 -0.04 1.64 0.20 1hmdA1 LEU 34 HG -0.13 0.22 0.08 -0.04 1.64 1.77 1hmdA1 LEU 34 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.74 1hmdA1 LEU 34 HD23 -0.17 -0.02 0.02 -0.04 0.89 0.68 1hmdA1 LEU 35 H -0.09 0.46 -0.19 -0.55 8.37 8.00 1hmdA1 LEU 35 HA 0.12 0.12 0.49 -0.75 4.35 4.32 1hmdA1 LEU 35 HB2 -0.03 0.15 0.10 -0.04 1.64 1.83 1hmdA1 LEU 35 HB3 0.13 -0.09 -0.10 -0.04 1.64 1.54 1hmdA1 LEU 35 HG -0.14 0.14 -0.05 -0.04 1.64 1.54 1hmdA1 LEU 35 HD13 -0.59 -0.03 -0.05 -0.04 0.93 0.22 1hmdA1 LEU 35 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.78 1hmdA1 SER 36 H 0.01 0.42 -0.35 -0.55 8.46 8.00 1hmdA1 SER 36 HA 0.07 -0.02 0.51 -0.75 4.49 4.29 1hmdA1 SER 36 HB2 0.03 -0.09 0.10 -0.04 3.95 3.95 1hmdA1 SER 36 HB3 0.00 0.04 0.14 -0.04 3.93 4.06 1hmdA1 GLN 37 H 0.02 0.37 -0.20 -0.55 8.47 8.11 1hmdA1 GLN 37 HA 0.05 0.04 0.52 -0.75 4.36 4.21 1hmdA1 GLN 37 HB2 0.03 0.10 0.16 -0.04 2.15 2.40 1hmdA1 GLN 37 HB3 0.06 -0.08 0.03 -0.04 2.02 1.99 1hmdA1 GLN 37 HG2 0.04 -0.04 0.02 -0.04 2.40 2.37 1hmdA1 GLN 37 HG3 0.02 0.12 0.04 -0.04 2.39 2.53 1hmdA1 GLN 37 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1hmdA1 GLN 37 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.64 1hmdA1 ALA 38 H 0.16 0.48 -0.20 -0.55 8.40 8.30 1hmdA1 ALA 38 HA 0.09 0.04 0.45 -0.75 4.34 4.17 1hmdA1 ALA 38 HB3 0.12 0.00 0.00 -0.04 1.41 1.50 1hmdA1 ASP 39 H 0.10 0.18 0.06 -0.55 8.40 8.19 1hmdA1 ASP 39 HA 0.18 0.07 0.70 -0.75 4.63 4.83 1hmdA1 ASP 39 HB2 0.18 0.15 0.16 -0.04 2.71 3.16 1hmdA1 ASP 39 HB3 0.12 -0.02 0.24 -0.04 2.70 3.00 1hmdA1 ASN 40 H 0.06 0.36 0.17 -0.55 8.53 8.57 1hmdA1 ASN 40 HA 0.01 0.26 0.82 -0.75 4.76 5.10 1hmdA1 ASN 40 HB2 -0.08 -0.09 0.16 -0.04 2.88 2.83 1hmdA1 ASN 40 HB3 -0.06 0.13 -0.16 -0.04 2.79 2.65 1hmdA1 ASN 40 HD21 -0.58 0.03 -0.03 -0.04 7.03 6.41 1hmdA1 ASN 40 HD22 -0.17 0.07 -0.08 -0.04 7.74 7.52 1hmdA1 ALA 41 H -0.04 0.22 0.18 -0.55 8.40 8.21 1hmdA1 ALA 41 HA -0.04 0.12 0.41 -0.75 4.34 4.08 1hmdA1 ALA 41 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1hmdA1 ASP 42 H -0.10 0.11 -0.04 -0.55 8.40 7.83 1hmdA1 ASP 42 HA -0.04 0.10 0.40 -0.75 4.63 4.34 1hmdA1 ASP 42 HB2 -0.19 -0.03 0.05 -0.04 2.71 2.49 1hmdA1 ASP 42 HB3 -0.03 0.07 -0.16 -0.04 2.70 2.54 1hmdA1 HIS 43 H -0.12 0.08 -0.20 -0.55 8.41 7.63 1hmdA1 HIS 43 HA -0.06 0.06 0.67 -0.75 4.63 4.55 1hmdA1 HIS 43 HB2 -0.04 0.00 0.15 -0.04 3.26 3.33 1hmdA1 HIS 43 HB3 -0.06 0.02 -0.08 -0.04 3.20 3.04 1hmdA1 HIS 43 HD2 -0.02 -0.04 -0.09 -0.04 6.97 6.77 1hmdA1 HIS 43 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1hmdA1 LEU 44 H -0.05 0.53 -0.06 -0.55 8.37 8.25 1hmdA1 LEU 44 HA -0.31 0.04 0.60 -0.75 4.35 3.93 1hmdA1 LEU 44 HB2 -0.33 0.02 0.08 -0.04 1.64 1.37 1hmdA1 LEU 44 HB3 -0.15 0.03 0.13 -0.04 1.64 1.61 1hmdA1 LEU 44 HG -0.26 -0.02 -0.14 -0.04 1.64 1.18 1hmdA1 LEU 44 HD13 -0.91 -0.00 0.07 -0.04 0.93 0.05 1hmdA1 LEU 44 HD23 -0.14 0.03 -0.00 -0.04 0.89 0.74 1hmdA1 ASN 45 H -0.08 0.69 0.00 -0.55 8.53 8.60 1hmdA1 ASN 45 HA -0.09 0.02 0.47 -0.75 4.76 4.41 1hmdA1 ASN 45 HB2 -0.04 0.09 0.19 -0.04 2.88 3.07 1hmdA1 ASN 45 HB3 -0.04 -0.04 -0.04 -0.04 2.79 2.62 1hmdA1 ASN 45 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.89 1hmdA1 ASN 45 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.61 1hmdA1 GLU 46 H -0.04 0.52 -0.18 -0.55 8.60 8.36 1hmdA1 GLU 46 HA -0.04 0.01 0.53 -0.75 4.29 4.03 1hmdA1 GLU 46 HB2 0.01 0.14 0.22 -0.04 2.09 2.41 1hmdA1 GLU 46 HB3 -0.03 0.08 0.15 -0.04 1.99 2.15 1hmdA1 GLU 46 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 1hmdA1 GLU 46 HG3 -0.03 -0.03 -0.04 -0.04 2.34 2.20 1hmdA1 LEU 47 H -0.11 0.58 -0.05 -0.55 8.37 8.24 1hmdA1 LEU 47 HA -0.09 0.01 0.60 -0.75 4.35 4.12 1hmdA1 LEU 47 HB2 -0.14 -0.02 0.06 -0.04 1.64 1.50 1hmdA1 LEU 47 HB3 -0.23 0.12 0.15 -0.04 1.64 1.63 1hmdA1 LEU 47 HG -0.20 -0.01 -0.34 -0.04 1.64 1.04 1hmdA1 LEU 47 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.86 1hmdA1 LEU 47 HD23 -0.28 0.00 -0.12 -0.04 0.89 0.45 1hmdA1 ARG 48 H -0.18 0.79 -0.04 -0.55 8.46 8.49 1hmdA1 ARG 48 HA -0.20 -0.01 0.58 -0.75 4.34 3.96 1hmdA1 ARG 48 HB2 -0.21 0.04 0.10 -0.04 1.90 1.78 1hmdA1 ARG 48 HB3 -0.14 0.06 0.13 -0.04 1.80 1.82 1hmdA1 ARG 48 HG2 -0.11 0.02 -0.06 -0.04 1.67 1.48 1hmdA1 ARG 48 HG3 -0.10 -0.03 -0.22 -0.04 1.67 1.28 1hmdA1 ARG 48 HD2 -0.16 -0.10 0.11 -0.04 3.22 3.02 1hmdA1 ARG 48 HD3 -0.19 0.01 -0.01 -0.04 3.22 2.99 1hmdA1 ARG 49 H -0.09 0.67 -0.12 -0.55 8.46 8.37 1hmdA1 ARG 49 HA -0.06 0.02 0.54 -0.75 4.34 4.09 1hmdA1 ARG 49 HB2 -0.05 0.03 0.14 -0.04 1.90 1.98 1hmdA1 ARG 49 HB3 -0.05 0.08 0.20 -0.04 1.80 1.99 1hmdA1 ARG 49 HG2 -0.03 -0.04 -0.25 -0.04 1.67 1.31 1hmdA1 ARG 49 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 1hmdA1 ARG 49 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 1hmdA1 ARG 49 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 1hmdA1 CYS 50 H -0.07 0.60 -0.03 -0.55 8.50 8.46 1hmdA1 CYS 50 HA -0.03 -0.02 0.44 -0.75 4.58 4.22 1hmdA1 CYS 50 HB2 -0.05 0.13 0.14 -0.04 2.97 3.15 1hmdA1 CYS 50 HB3 -0.03 -0.07 -0.05 -0.04 2.97 2.78 1hmdA1 THR 51 H -0.14 0.64 -0.24 -0.55 8.28 7.99 1hmdA1 THR 51 HA -0.33 -0.01 0.53 -0.75 4.39 3.82 1hmdA1 THR 51 HB -0.29 0.08 0.14 -0.04 4.32 4.21 1hmdA1 THR 51 HG23 -0.78 -0.02 -0.09 -0.04 1.22 0.29 1hmdA1 GLY 52 H -0.16 0.60 -0.08 -0.55 8.43 8.24 1hmdA1 GLY 52 HA2 -0.07 -0.01 0.39 -0.51 4.01 3.81 1hmdA1 GLY 52 HA3 -0.07 0.10 0.32 -0.51 4.01 3.86 1hmdA1 LYS 53 H -0.05 0.59 -0.18 -0.55 8.42 8.22 1hmdA1 LYS 53 HA 0.00 0.02 0.45 -0.75 4.32 4.04 1hmdA1 LYS 53 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1hmdA1 LYS 53 HB3 -0.00 0.10 0.13 -0.04 1.79 1.98 1hmdA1 LYS 53 HG2 0.03 -0.03 -0.26 -0.04 1.46 1.16 1hmdA1 LYS 53 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 1hmdA1 LYS 53 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1hmdA1 LYS 53 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.63 1hmdA1 LYS 53 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 1hmdA1 LYS 53 HE3 0.01 0.00 -0.03 -0.04 2.99 2.92 1hmdA1 HIS 54 H 0.04 0.66 -0.09 -0.55 8.41 8.48 1hmdA1 HIS 54 HA 0.04 -0.03 0.41 -0.75 4.63 4.30 1hmdA1 HIS 54 HB2 0.04 0.02 0.11 -0.04 3.26 3.38 1hmdA1 HIS 54 HB3 -0.03 0.09 0.19 -0.04 3.20 3.41 1hmdA1 HIS 54 HD2 0.56 0.03 -0.11 -0.04 6.97 7.41 1hmdA1 HIS 54 HE1 0.03 -0.06 0.02 -0.04 7.75 7.69 1hmdA1 PHE 55 H -0.02 0.78 -0.07 -0.55 8.34 8.47 1hmdA1 PHE 55 HA -0.48 -0.04 0.41 -0.75 4.62 3.76 1hmdA1 PHE 55 HB2 -0.10 0.15 0.12 -0.04 3.15 3.28 1hmdA1 PHE 55 HB3 -0.19 -0.07 0.01 -0.04 3.06 2.77 1hmdA1 PHE 55 HD2 -0.12 -0.04 -0.08 -0.04 7.28 7.00 1hmdA1 PHE 55 HE2 0.18 0.02 0.03 -0.04 7.38 7.56 1hmdA1 PHE 55 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1hmdA1 LEU 56 H 0.06 0.51 -0.26 -0.55 8.37 8.13 1hmdA1 LEU 56 HA 0.09 0.01 0.53 -0.75 4.35 4.22 1hmdA1 LEU 56 HB2 0.05 0.11 0.15 -0.04 1.64 1.92 1hmdA1 LEU 56 HB3 0.03 0.07 0.17 -0.04 1.64 1.87 1hmdA1 LEU 56 HG 0.04 -0.05 -0.06 -0.04 1.64 1.53 1hmdA1 LEU 56 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 1hmdA1 LEU 56 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1hmdA1 ASN 57 H -0.01 0.66 -0.02 -0.55 8.53 8.61 1hmdA1 ASN 57 HA -0.01 0.02 0.37 -0.75 4.76 4.39 1hmdA1 ASN 57 HB2 -0.00 0.10 0.14 -0.04 2.88 3.08 1hmdA1 ASN 57 HB3 -0.00 -0.09 -0.03 -0.04 2.79 2.62 1hmdA1 ASN 57 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 1hmdA1 ASN 57 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.65 1hmdA1 GLU 58 H -0.15 0.72 -0.14 -0.55 8.60 8.50 1hmdA1 GLU 58 HA -0.13 -0.01 0.54 -0.75 4.29 3.93 1hmdA1 GLU 58 HB2 -0.37 0.09 0.10 -0.04 2.09 1.86 1hmdA1 GLU 58 HB3 -0.01 0.09 0.08 -0.04 1.99 2.10 1hmdA1 GLU 58 HG2 -0.19 -0.03 -0.02 -0.04 2.34 2.07 1hmdA1 GLU 58 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.25 1hmdA1 GLN 59 H 0.03 0.52 -0.22 -0.55 8.47 8.26 1hmdA1 GLN 59 HA 0.12 -0.03 0.35 -0.75 4.36 4.05 1hmdA1 GLN 59 HB2 0.14 0.15 0.22 -0.04 2.15 2.62 1hmdA1 GLN 59 HB3 0.38 -0.07 0.03 -0.04 2.02 2.32 1hmdA1 GLN 59 HG2 -0.03 -0.09 0.03 -0.04 2.40 2.27 1hmdA1 GLN 59 HG3 0.17 0.04 0.07 -0.04 2.39 2.63 1hmdA1 GLN 59 HE21 0.23 -0.03 -0.03 -0.04 6.97 7.10 1hmdA1 GLN 59 HE22 0.75 -0.03 0.02 -0.04 7.69 8.39 1hmdA1 GLN 60 H 0.02 0.53 -0.18 -0.55 8.47 8.30 1hmdA1 GLN 60 HA -0.01 0.01 0.46 -0.75 4.36 4.07 1hmdA1 GLN 60 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 1hmdA1 GLN 60 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 1hmdA1 GLN 60 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 1hmdA1 GLN 60 HG3 0.03 0.19 0.07 -0.04 2.39 2.64 1hmdA1 GLN 60 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1hmdA1 GLN 60 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1hmdA1 LEU 61 H -0.08 0.53 -0.18 -0.55 8.37 8.10 1hmdA1 LEU 61 HA -0.10 0.02 0.52 -0.75 4.35 4.04 1hmdA1 LEU 61 HB2 -0.13 0.02 0.15 -0.04 1.64 1.65 1hmdA1 LEU 61 HB3 -0.25 0.14 0.21 -0.04 1.64 1.69 1hmdA1 LEU 61 HG -0.38 0.02 -0.09 -0.04 1.64 1.15 1hmdA1 LEU 61 HD13 -0.09 0.00 0.06 -0.04 0.93 0.85 1hmdA1 LEU 61 HD23 -0.33 -0.04 0.01 -0.04 0.89 0.49 1hmdA1 MET 62 H -0.12 0.53 -0.13 -0.55 8.47 8.20 1hmdA1 MET 62 HA -0.16 0.02 0.42 -0.75 4.52 4.04 1hmdA1 MET 62 HB2 0.20 0.14 0.17 -0.04 2.15 2.62 1hmdA1 MET 62 HB3 0.31 -0.10 -0.00 -0.04 2.03 2.20 1hmdA1 MET 62 HG2 -0.46 -0.05 -0.01 -0.04 2.63 2.08 1hmdA1 MET 62 HG3 -0.36 0.16 0.03 -0.04 2.56 2.36 1hmdA1 MET 62 HE3 -0.44 0.03 -0.27 -0.04 2.10 1.37 1hmdA1 GLN 63 H -0.05 0.59 -0.10 -0.55 8.47 8.37 1hmdA1 GLN 63 HA -0.15 -0.03 0.47 -0.75 4.36 3.89 1hmdA1 GLN 63 HB2 -0.11 0.13 0.17 -0.04 2.15 2.29 1hmdA1 GLN 63 HB3 -0.15 -0.03 0.02 -0.04 2.02 1.82 1hmdA1 GLN 63 HG2 -0.67 -0.06 0.04 -0.04 2.40 1.68 1hmdA1 GLN 63 HG3 -0.59 0.10 0.07 -0.04 2.39 1.93 1hmdA1 GLN 63 HE21 -0.13 -0.02 -0.01 -0.04 6.97 6.77 1hmdA1 GLN 63 HE22 -0.32 -0.02 0.00 -0.04 7.69 7.31 1hmdA1 SER 64 H -0.06 0.40 -0.34 -0.55 8.46 7.92 1hmdA1 SER 64 HA -0.03 0.03 0.43 -0.75 4.49 4.15 1hmdA1 SER 64 HB2 -0.04 0.15 0.17 -0.04 3.95 4.19 1hmdA1 SER 64 HB3 -0.02 -0.05 0.11 -0.04 3.93 3.93 1hmdA1 SER 65 H -0.01 0.29 -0.36 -0.55 8.46 7.83 1hmdA1 SER 65 HA 0.01 0.17 0.86 -0.75 4.49 4.77 1hmdA1 SER 65 HB2 0.02 0.02 0.14 -0.04 3.95 4.10 1hmdA1 SER 65 HB3 0.05 0.02 0.19 -0.04 3.93 4.15 1hmdA1 GLN 66 H -0.01 0.41 -0.25 -0.55 8.47 8.08 1hmdA1 GLN 66 HA -0.02 0.01 0.35 -0.75 4.36 3.95 1hmdA1 GLN 66 HB2 0.01 0.08 0.00 -0.04 2.15 2.21 1hmdA1 GLN 66 HB3 -0.00 -0.07 0.15 -0.04 2.02 2.05 1hmdA1 GLN 66 HG2 -0.03 0.07 0.05 -0.04 2.40 2.45 1hmdA1 GLN 66 HG3 -0.01 0.01 -0.20 -0.04 2.39 2.15 1hmdA1 GLN 66 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 1hmdA1 GLN 66 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 1hmdA1 TYR 67 H 0.16 0.46 -0.09 -0.55 8.29 8.26 1hmdA1 TYR 67 HA 0.04 0.11 0.41 -0.75 4.56 4.36 1hmdA1 TYR 67 HB2 0.02 0.16 0.13 -0.04 3.06 3.32 1hmdA1 TYR 67 HB3 0.07 -0.12 0.05 -0.04 2.98 2.95 1hmdA1 TYR 67 HD2 0.11 0.08 -0.09 -0.04 7.15 7.21 1hmdA1 TYR 67 HE2 0.19 0.12 -0.11 -0.04 6.85 7.00 1hmdA1 ALA 68 H -0.13 0.20 0.25 -0.55 8.40 8.17 1hmdA1 ALA 68 HA -0.09 0.13 0.32 -0.75 4.34 3.95 1hmdA1 ALA 68 HB3 -0.11 0.02 0.14 -0.04 1.41 1.42 1hmdA1 GLY 69 H -1.83 0.12 -0.29 -0.55 8.43 5.89 1hmdA1 GLY 69 HA2 -0.20 0.17 0.71 -0.51 4.01 4.18 1hmdA1 GLY 69 HA3 -0.43 0.08 0.28 -0.51 4.01 3.43 1hmdA1 TYR 70 H 0.01 0.51 -0.38 -0.55 8.29 7.88 1hmdA1 TYR 70 HA 0.19 0.01 0.25 -0.75 4.56 4.26 1hmdA1 TYR 70 HB2 0.14 0.05 0.00 -0.04 3.06 3.21 1hmdA1 TYR 70 HB3 0.03 0.10 0.05 -0.04 2.98 3.11 1hmdA1 TYR 70 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.05 1hmdA1 TYR 70 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 1hmdA1 ALA 71 H 0.12 0.23 -0.13 -0.55 8.40 8.06 1hmdA1 ALA 71 HA -0.11 0.06 0.36 -0.75 4.34 3.90 1hmdA1 ALA 71 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1hmdA1 GLU 72 H -0.01 0.17 -0.21 -0.55 8.60 8.01 1hmdA1 GLU 72 HA -0.01 0.05 0.44 -0.75 4.29 4.02 1hmdA1 GLU 72 HB2 0.01 0.11 0.02 -0.04 2.09 2.19 1hmdA1 GLU 72 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 1hmdA1 GLU 72 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.30 1hmdA1 GLU 72 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 1hmdA1 HIS 73 H 0.06 0.49 -0.19 -0.55 8.41 8.22 1hmdA1 HIS 73 HA -0.08 0.02 0.50 -0.75 4.63 4.32 1hmdA1 HIS 73 HB2 0.08 0.10 0.03 -0.04 3.26 3.43 1hmdA1 HIS 73 HB3 -0.08 0.05 0.02 -0.04 3.20 3.14 1hmdA1 HIS 73 HD2 -1.06 -0.09 -0.11 -0.04 6.97 5.68 1hmdA1 HIS 73 HE1 0.24 -0.00 -0.16 -0.04 7.75 7.77 1hmdA1 LYS 74 H -0.25 0.76 0.01 -0.55 8.42 8.38 1hmdA1 LYS 74 HA -0.15 0.00 0.54 -0.75 4.32 3.95 1hmdA1 LYS 74 HB2 -0.73 0.01 0.10 -0.04 1.87 1.21 1hmdA1 LYS 74 HB3 -0.34 0.11 0.13 -0.04 1.79 1.65 1hmdA1 LYS 74 HG2 -0.04 -0.01 -0.24 -0.04 1.46 1.13 1hmdA1 LYS 74 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.38 1hmdA1 LYS 74 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.58 1hmdA1 LYS 74 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1hmdA1 LYS 74 HE2 0.09 -0.01 -0.03 -0.04 2.99 3.00 1hmdA1 LYS 74 HE3 0.13 0.01 -0.03 -0.04 2.99 3.05 1hmdA1 LYS 75 H -0.06 0.49 -0.26 -0.55 8.42 8.04 1hmdA1 LYS 75 HA 0.03 -0.00 0.46 -0.75 4.32 4.06 1hmdA1 LYS 75 HB2 0.01 -0.00 0.11 -0.04 1.87 1.94 1hmdA1 LYS 75 HB3 0.00 0.15 0.19 -0.04 1.79 2.10 1hmdA1 LYS 75 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.43 1hmdA1 LYS 75 HG3 0.05 0.00 -0.30 -0.04 1.46 1.17 1hmdA1 LYS 75 HD2 0.04 -0.05 -0.00 -0.04 1.69 1.63 1hmdA1 LYS 75 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1hmdA1 LYS 75 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1hmdA1 LYS 75 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 1hmdA1 ALA 76 H 0.03 0.44 -0.19 -0.55 8.40 8.13 1hmdA1 ALA 76 HA 0.21 0.02 0.46 -0.75 4.34 4.27 1hmdA1 ALA 76 HB3 0.13 0.05 0.12 -0.04 1.41 1.66 1hmdA1 HIS 77 H 0.02 0.52 -0.15 -0.55 8.41 8.26 1hmdA1 HIS 77 HA -0.36 -0.00 0.48 -0.75 4.63 4.00 1hmdA1 HIS 77 HB2 -0.10 0.18 0.23 -0.04 3.26 3.53 1hmdA1 HIS 77 HB3 -0.23 -0.06 -0.01 -0.04 3.20 2.85 1hmdA1 HIS 77 HD2 -0.74 -0.04 -0.05 -0.04 6.97 6.09 1hmdA1 HIS 77 HE1 -0.10 -0.03 -0.03 -0.04 7.75 7.54 1hmdA1 ASP 78 H 0.14 0.69 -0.06 -0.55 8.40 8.63 1hmdA1 ASP 78 HA 0.16 -0.03 0.41 -0.75 4.63 4.42 1hmdA1 ASP 78 HB2 0.08 0.13 0.12 -0.04 2.71 2.99 1hmdA1 ASP 78 HB3 0.08 -0.05 -0.01 -0.04 2.70 2.68 1hmdA1 ASP 79 H 0.15 0.48 -0.33 -0.55 8.40 8.15 1hmdA1 ASP 79 HA 0.11 0.02 0.52 -0.75 4.63 4.52 1hmdA1 ASP 79 HB2 0.21 0.14 0.17 -0.04 2.71 3.19 1hmdA1 ASP 79 HB3 0.18 -0.06 0.03 -0.04 2.70 2.80 1hmdA1 PHE 80 H 0.19 0.45 -0.19 -0.55 8.34 8.23 1hmdA1 PHE 80 HA -0.31 0.03 0.49 -0.75 4.62 4.08 1hmdA1 PHE 80 HB2 -1.27 0.07 0.10 -0.04 3.15 2.00 1hmdA1 PHE 80 HB3 -0.23 0.09 0.10 -0.04 3.06 2.98 1hmdA1 PHE 80 HD2 -0.65 0.02 -0.05 -0.04 7.28 6.56 1hmdA1 PHE 80 HE2 -0.09 -0.02 -0.04 -0.04 7.38 7.20 1hmdA1 PHE 80 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.21 1hmdA1 ILE 81 H 0.17 0.60 -0.03 -0.55 8.25 8.44 1hmdA1 ILE 81 HA -0.19 -0.01 0.56 -0.75 4.18 3.79 1hmdA1 ILE 81 HB 0.10 0.11 0.11 -0.04 1.89 2.17 1hmdA1 ILE 81 HG12 -0.05 0.00 -0.01 -0.04 1.49 1.39 1hmdA1 ILE 81 HG13 0.29 0.10 0.03 -0.04 1.21 1.59 1hmdA1 ILE 81 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.76 1hmdA1 ILE 81 HD13 0.20 -0.01 -0.07 -0.04 0.88 0.95 1hmdA1 HIS 82 H 0.10 0.53 -0.27 -0.55 8.41 8.22 1hmdA1 HIS 82 HA -0.04 0.01 0.40 -0.75 4.63 4.25 1hmdA1 HIS 82 HB2 -0.00 0.05 0.12 -0.04 3.26 3.38 1hmdA1 HIS 82 HB3 -0.02 0.19 0.11 -0.04 3.20 3.43 1hmdA1 HIS 82 HD2 -0.03 0.01 -0.14 -0.04 6.97 6.77 1hmdA1 HIS 82 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 1hmdA1 LYS 83 H -0.11 0.37 -0.33 -0.55 8.42 7.80 1hmdA1 LYS 83 HA -0.18 0.05 0.34 -0.75 4.32 3.78 1hmdA1 LYS 83 HB2 -0.38 0.20 0.12 -0.04 1.87 1.77 1hmdA1 LYS 83 HB3 -0.15 -0.11 -0.16 -0.04 1.79 1.33 1hmdA1 LYS 83 HG2 -0.03 0.14 0.03 -0.04 1.46 1.56 1hmdA1 LYS 83 HG3 -0.15 -0.07 -0.03 -0.04 1.46 1.17 1hmdA1 LYS 83 HD2 -0.43 -0.04 -0.02 -0.04 1.69 1.16 1hmdA1 LYS 83 HD3 -0.23 -0.03 0.00 -0.04 1.68 1.37 1hmdA1 LYS 83 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1hmdA1 LYS 83 HE3 0.04 -0.00 -0.09 -0.04 2.99 2.89 1hmdA1 LEU 84 H -0.39 0.51 -0.13 -0.55 8.37 7.82 1hmdA1 LEU 84 HA -0.15 -0.03 0.64 -0.75 4.35 4.06 1hmdA1 LEU 84 HB2 -0.32 0.12 0.16 -0.04 1.64 1.55 1hmdA1 LEU 84 HB3 -0.34 -0.07 0.07 -0.04 1.64 1.26 1hmdA1 LEU 84 HG -1.04 0.20 0.05 -0.04 1.64 0.81 1hmdA1 LEU 84 HD13 -0.38 -0.02 -0.05 -0.04 0.93 0.44 1hmdA1 LEU 84 HD23 -0.57 -0.03 -0.03 -0.04 0.89 0.21 1hmdA1 ASP 85 H -0.17 0.58 -0.23 -0.55 8.40 8.03 1hmdA1 ASP 85 HA -0.08 0.03 0.51 -0.75 4.63 4.32 1hmdA1 ASP 85 HB2 -0.12 0.08 0.07 -0.04 2.71 2.70 1hmdA1 ASP 85 HB3 -0.07 -0.05 0.08 -0.04 2.70 2.62 1hmdA1 THR 86 H -0.16 0.25 -0.60 -0.55 8.28 7.22 1hmdA1 THR 86 HA -0.08 0.12 0.62 -0.75 4.39 4.29 1hmdA1 THR 86 HB -0.15 -0.07 0.16 -0.04 4.32 4.22 1hmdA1 THR 86 HG23 -0.36 0.00 -0.09 -0.04 1.22 0.73 1hmdA1 TRP 87 H 0.13 0.22 -0.34 -0.55 7.97 7.44 1hmdA1 TRP 87 HA -0.15 0.00 0.46 -0.75 4.62 4.17 1hmdA1 TRP 87 HB2 -0.14 0.25 0.21 -0.04 3.23 3.51 1hmdA1 TRP 87 HB3 -0.10 -0.01 0.09 -0.04 3.23 3.18 1hmdA1 TRP 87 HD1 -0.05 0.05 -0.13 -0.04 7.22 7.05 1hmdA1 TRP 87 HE1 -0.02 0.06 -0.04 -0.04 10.20 10.15 1hmdA1 TRP 87 HE3 -0.17 0.25 0.00 -0.04 7.59 7.63 1hmdA1 TRP 87 HZ2 -0.01 0.09 -0.18 -0.04 7.44 7.31 1hmdA1 TRP 87 HZ3 -0.03 0.04 -0.10 -0.04 7.13 7.01 1hmdA1 TRP 87 HH2 0.02 0.01 -0.34 -0.04 7.19 6.83 1hmdA1 ASP 88 H -0.78 0.02 0.23 -0.55 8.40 7.33 1hmdA1 ASP 88 HA -0.33 0.24 0.77 -0.75 4.63 4.56 1hmdA1 ASP 88 HB2 -0.27 -0.00 0.16 -0.04 2.71 2.55 1hmdA1 ASP 88 HB3 -0.24 0.16 0.05 -0.04 2.70 2.62 1hmdA1 GLY 89 H -2.73 0.06 -0.01 -0.55 8.43 5.20 1hmdA1 GLY 89 HA2 -0.85 0.04 0.25 -0.51 4.01 2.95 1hmdA1 GLY 89 HA3 -0.44 0.18 0.38 -0.51 4.01 3.61 1hmdA1 ASP 90 H -1.06 0.06 -0.19 -0.55 8.40 6.66 1hmdA1 ASP 90 HA -0.17 0.14 0.63 -0.75 4.63 4.47 1hmdA1 ASP 90 HB2 -0.27 0.14 0.04 -0.04 2.71 2.58 1hmdA1 ASP 90 HB3 -0.25 0.00 0.18 -0.04 2.70 2.59 1hmdA1 VAL 91 H 0.02 0.53 0.20 -0.55 8.24 8.43 1hmdA1 VAL 91 HA 0.42 0.05 0.35 -0.75 4.13 4.19 1hmdA1 VAL 91 HB 0.09 0.03 0.11 -0.04 2.12 2.31 1hmdA1 VAL 91 HG13 0.05 0.01 -0.06 -0.04 0.97 0.93 1hmdA1 VAL 91 HG23 0.32 0.08 -0.11 -0.04 0.95 1.19 1hmdA1 THR 92 H 0.06 0.12 -0.14 -0.55 8.28 7.78 1hmdA1 THR 92 HA 0.03 0.12 0.47 -0.75 4.39 4.26 1hmdA1 THR 92 HB 0.06 -0.02 0.04 -0.04 4.32 4.36 1hmdA1 THR 92 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 1hmdA1 TYR 93 H 0.21 0.10 -0.24 -0.55 8.29 7.81 1hmdA1 TYR 93 HA 0.13 0.09 0.43 -0.75 4.56 4.44 1hmdA1 TYR 93 HB2 0.07 -0.00 0.06 -0.04 3.06 3.15 1hmdA1 TYR 93 HB3 0.10 0.15 0.08 -0.04 2.98 3.27 1hmdA1 TYR 93 HD2 0.21 0.01 -0.15 -0.04 7.15 7.18 1hmdA1 TYR 93 HE2 0.21 0.02 -0.05 -0.04 6.85 6.98 1hmdA1 ALA 94 H 0.41 0.34 -0.19 -0.55 8.40 8.41 1hmdA1 ALA 94 HA 0.49 0.03 0.55 -0.75 4.34 4.66 1hmdA1 ALA 94 HB3 0.42 0.03 0.06 -0.04 1.41 1.88 1hmdA1 LYS 95 H 0.02 0.61 -0.11 -0.55 8.42 8.39 1hmdA1 LYS 95 HA -0.32 0.00 0.32 -0.75 4.32 3.56 1hmdA1 LYS 95 HB2 -0.09 0.06 0.17 -0.04 1.87 1.97 1hmdA1 LYS 95 HB3 -0.14 -0.00 -0.03 -0.04 1.79 1.57 1hmdA1 LYS 95 HG2 -1.62 -0.03 0.02 -0.04 1.46 -0.21 1hmdA1 LYS 95 HG3 -0.39 0.07 0.05 -0.04 1.46 1.15 1hmdA1 LYS 95 HD2 -0.11 -0.05 -0.06 -0.04 1.69 1.43 1hmdA1 LYS 95 HD3 -0.14 0.03 -0.01 -0.04 1.68 1.52 1hmdA1 LYS 95 HE2 -0.32 -0.02 -0.02 -0.04 2.99 2.60 1hmdA1 LYS 95 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.79 1hmdA1 ASN 96 H 0.03 0.47 -0.21 -0.55 8.53 8.26 1hmdA1 ASN 96 HA 0.06 0.06 0.51 -0.75 4.76 4.64 1hmdA1 ASN 96 HB2 -0.02 0.10 0.16 -0.04 2.88 3.08 1hmdA1 ASN 96 HB3 -0.03 -0.03 -0.13 -0.04 2.79 2.56 1hmdA1 ASN 96 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.98 1hmdA1 ASN 96 HD22 0.04 0.25 0.04 -0.04 7.74 8.02 1hmdA1 TRP 97 H 0.01 0.73 -0.03 -0.55 7.97 8.13 1hmdA1 TRP 97 HA -0.21 0.00 0.51 -0.75 4.62 4.16 1hmdA1 TRP 97 HB2 -0.58 0.08 0.12 -0.04 3.23 2.80 1hmdA1 TRP 97 HB3 -0.29 0.02 0.11 -0.04 3.23 3.04 1hmdA1 TRP 97 HD1 -0.03 0.01 -0.00 -0.04 7.22 7.15 1hmdA1 TRP 97 HE1 0.11 0.02 -0.02 -0.04 10.20 10.28 1hmdA1 TRP 97 HE3 -0.86 0.06 -0.30 -0.04 7.59 6.45 1hmdA1 TRP 97 HZ2 -0.16 0.07 -0.14 -0.04 7.44 7.16 1hmdA1 TRP 97 HZ3 -0.33 -0.01 -0.05 -0.04 7.13 6.70 1hmdA1 TRP 97 HH2 -0.66 -0.02 -0.06 -0.04 7.19 6.41 1hmdA1 LEU 98 H 0.13 0.62 -0.17 -0.55 8.37 8.40 1hmdA1 LEU 98 HA -0.15 -0.01 0.50 -0.75 4.35 3.93 1hmdA1 LEU 98 HB2 0.07 0.01 0.05 -0.04 1.64 1.72 1hmdA1 LEU 98 HB3 -0.06 0.12 0.06 -0.04 1.64 1.71 1hmdA1 LEU 98 HG -0.50 -0.01 -0.21 -0.04 1.64 0.88 1hmdA1 LEU 98 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1hmdA1 LEU 98 HD23 -0.67 0.01 -0.17 -0.04 0.89 0.02 1hmdA1 VAL 99 H -0.01 0.44 -0.12 -0.55 8.24 8.00 1hmdA1 VAL 99 HA 0.15 -0.02 0.48 -0.75 4.13 3.98 1hmdA1 VAL 99 HB 0.11 0.08 0.15 -0.04 2.12 2.42 1hmdA1 VAL 99 HG13 0.18 0.03 -0.20 -0.04 0.97 0.94 1hmdA1 VAL 99 HG23 0.23 0.01 0.10 -0.04 0.95 1.26 1hmdA1 ASN 100 H -0.12 0.60 -0.10 -0.55 8.53 8.36 1hmdA1 ASN 100 HA -0.16 0.04 0.54 -0.75 4.76 4.42 1hmdA1 ASN 100 HB2 0.01 0.00 0.11 -0.04 2.88 2.96 1hmdA1 ASN 100 HB3 -0.23 0.12 0.13 -0.04 2.79 2.78 1hmdA1 ASN 100 HD21 -0.14 -0.03 -0.10 -0.04 7.03 6.72 1hmdA1 ASN 100 HD22 -0.34 0.04 -0.20 -0.04 7.74 7.20 1hmdA1 HIS 101 H -0.57 0.62 -0.14 -0.55 8.41 7.78 1hmdA1 HIS 101 HA -0.59 -0.02 0.45 -0.75 4.63 3.71 1hmdA1 HIS 101 HB2 -2.20 0.12 0.12 -0.04 3.26 1.26 1hmdA1 HIS 101 HB3 -0.85 0.06 0.16 -0.04 3.20 2.52 1hmdA1 HIS 101 HD2 0.04 0.01 -0.17 -0.04 6.97 6.81 1hmdA1 HIS 101 HE1 -0.31 0.03 -0.03 -0.04 7.75 7.39 1hmdA1 ILE 102 H -0.27 0.62 -0.03 -0.55 8.25 8.03 1hmdA1 ILE 102 HA -0.19 -0.08 0.55 -0.75 4.18 3.70 1hmdA1 ILE 102 HB -0.03 0.12 0.17 -0.04 1.89 2.11 1hmdA1 ILE 102 HG12 -0.53 -0.08 0.03 -0.04 1.49 0.87 1hmdA1 ILE 102 HG13 -0.18 0.09 0.11 -0.04 1.21 1.19 1hmdA1 ILE 102 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 1hmdA1 ILE 102 HD13 -0.19 -0.01 -0.01 -0.04 0.88 0.63 1hmdA1 LYS 103 H -0.59 0.50 -0.08 -0.55 8.42 7.70 1hmdA1 LYS 103 HA -1.93 0.06 0.45 -0.75 4.32 2.15 1hmdA1 LYS 103 HB2 -1.41 0.16 0.16 -0.04 1.87 0.75 1hmdA1 LYS 103 HB3 -1.66 -0.02 0.07 -0.04 1.79 0.14 1hmdA1 LYS 103 HG2 -1.29 0.04 0.05 -0.04 1.46 0.22 1hmdA1 LYS 103 HG3 -0.99 -0.07 0.05 -0.04 1.46 0.40 1hmdA1 LYS 103 HD2 -0.94 0.03 -0.00 -0.04 1.69 0.74 1hmdA1 LYS 103 HD3 -1.05 -0.01 0.01 -0.04 1.68 0.58 1hmdA1 LYS 103 HE2 -0.68 0.12 -0.04 -0.04 2.99 2.36 1hmdA1 LYS 103 HE3 -1.98 -0.09 -0.17 -0.04 2.99 0.71 1hmdA1 THR 104 H -0.45 0.38 -0.26 -0.55 8.28 7.40 1hmdA1 THR 104 HA -0.13 0.27 1.16 -0.75 4.39 4.94 1hmdA1 THR 104 HB -0.05 -0.05 0.03 -0.04 4.32 4.21 1hmdA1 THR 104 HG23 0.10 0.02 -0.08 -0.04 1.22 1.22 1hmdA1 ILE 105 H -0.48 0.49 0.21 -0.55 8.25 7.91 1hmdA1 ILE 105 HA -0.24 0.14 0.75 -0.75 4.18 4.07 1hmdA1 ILE 105 HB -1.14 0.05 0.18 -0.04 1.89 0.94 1hmdA1 ILE 105 HG12 -0.40 0.02 0.06 -0.04 1.49 1.13 1hmdA1 ILE 105 HG13 -0.30 -0.02 0.02 -0.04 1.21 0.86 1hmdA1 ILE 105 HG23 -0.72 -0.02 -0.04 -0.04 0.93 0.11 1hmdA1 ILE 105 HD13 -0.16 0.02 -0.13 -0.04 0.88 0.57 1hmdA1 ASP 106 H -0.47 0.54 0.27 -0.55 8.40 8.19 1hmdA1 ASP 106 HA -0.29 -0.00 0.51 -0.75 4.63 4.10 1hmdA1 ASP 106 HB2 -0.01 0.24 0.25 -0.04 2.71 3.14 1hmdA1 ASP 106 HB3 0.03 -0.07 -0.01 -0.04 2.70 2.61 1hmdA1 PHE 107 H -0.08 0.40 -0.26 -0.55 8.34 7.85 1hmdA1 PHE 107 HA -0.16 -0.00 0.41 -0.75 4.62 4.12 1hmdA1 PHE 107 HB2 -0.15 0.17 -0.14 -0.04 3.15 2.99 1hmdA1 PHE 107 HB3 -0.07 -0.03 -0.02 -0.04 3.06 2.90 1hmdA1 PHE 107 HD2 -0.09 -0.06 -0.06 -0.04 7.28 7.03 1hmdA1 PHE 107 HE2 -0.08 0.01 -0.15 -0.04 7.38 7.11 1hmdA1 PHE 107 HZ -0.22 0.13 -0.06 -0.04 7.32 7.13 1hmdA1 LYS 108 H -0.05 0.21 -0.69 -0.55 8.42 7.34 1hmdA1 LYS 108 HA 0.07 0.09 0.40 -0.75 4.32 4.12 1hmdA1 LYS 108 HB2 0.09 0.09 0.05 -0.04 1.87 2.06 1hmdA1 LYS 108 HB3 0.12 -0.08 0.09 -0.04 1.79 1.88 1hmdA1 LYS 108 HG2 -0.01 0.42 0.18 -0.04 1.46 2.00 1hmdA1 LYS 108 HG3 0.02 0.00 0.09 -0.04 1.46 1.53 1hmdA1 LYS 108 HD2 0.03 -0.08 0.04 -0.04 1.69 1.63 1hmdA1 LYS 108 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 1hmdA1 LYS 108 HE2 0.03 -0.07 0.02 -0.04 2.99 2.93 1hmdA1 LYS 108 HE3 0.03 0.06 0.04 -0.04 2.99 3.08 1hmdA1 TYR 109 H -0.28 0.43 -0.28 -0.55 8.29 7.61 1hmdA1 TYR 109 HA -0.04 0.14 0.65 -0.75 4.56 4.56 1hmdA1 TYR 109 HB2 -0.59 -0.12 0.04 -0.04 3.06 2.36 1hmdA1 TYR 109 HB3 -0.58 -0.03 0.01 -0.04 2.98 2.34 1hmdA1 TYR 109 HD2 -0.05 -0.06 -0.27 -0.04 7.15 6.73 1hmdA1 TYR 109 HE2 0.10 -0.08 -0.03 -0.04 6.85 6.81 1hmdA1 ARG 110 H 0.07 0.38 -0.33 -0.55 8.46 8.03 1hmdA1 ARG 110 HA 0.51 -0.12 0.45 -0.75 4.34 4.43 1hmdA1 ARG 110 HB2 0.05 0.12 0.14 -0.04 1.90 2.17 1hmdA1 ARG 110 HB3 0.13 -0.03 0.09 -0.04 1.80 1.94 1hmdA1 ARG 110 HG2 0.29 -0.12 0.09 -0.04 1.67 1.90 1hmdA1 ARG 110 HG3 -0.03 0.16 0.18 -0.04 1.67 1.94 1hmdA1 ARG 110 HD2 0.06 0.02 0.09 -0.04 3.22 3.35 1hmdA1 ARG 110 HD3 -0.25 -0.11 0.14 -0.04 3.22 2.96 1hmdA1 GLY 111 H 0.30 0.05 0.20 -0.55 8.43 8.45 1hmdA1 GLY 111 HA2 0.09 -0.03 0.35 -0.51 4.01 3.92 1hmdA1 GLY 111 HA3 0.08 0.17 0.54 -0.51 4.01 4.29 1hmdA1 LYS 112 H 0.17 0.49 -0.27 -0.55 8.42 8.26 1hmdA1 LYS 112 HA 0.12 0.18 0.78 -0.75 4.32 4.64 1hmdA1 LYS 112 HB2 0.14 0.12 -0.00 -0.04 1.87 2.09 1hmdA1 LYS 112 HB3 0.29 -0.10 0.07 -0.04 1.79 2.01 1hmdA1 LYS 112 HG2 0.15 -0.02 -0.07 -0.04 1.46 1.48 1hmdA1 LYS 112 HG3 0.15 0.11 -0.27 -0.04 1.46 1.41 1hmdA1 LYS 112 HD2 0.46 -0.03 0.02 -0.04 1.69 2.10 1hmdA1 LYS 112 HD3 0.23 -0.11 0.01 -0.04 1.68 1.77 1hmdA1 LYS 112 HE2 0.12 -0.07 -0.01 -0.04 2.99 2.98 1hmdA1 LYS 112 HE3 0.16 0.24 0.01 -0.04 2.99 3.35 1hmdA1 ILE 113 H 0.12 0.01 -0.02 -0.55 8.25 7.81 1hmdA1 ILE 113 HA -0.02 0.23 0.48 -0.75 4.18 4.12 1hmdA1 ILE 113 HB -0.24 0.12 -0.03 -0.04 1.89 1.69 1hmdA1 ILE 113 HG12 -0.37 0.12 -0.05 -0.04 1.49 1.15 1hmdA1 ILE 113 HG13 -0.63 -0.05 -0.02 -0.04 1.21 0.47 1hmdA1 ILE 113 HG23 -0.35 0.01 -0.16 -0.04 0.93 0.39 1hmdA1 ILE 113 HD13 -1.20 -0.02 -0.10 -0.04 0.88 -0.49