============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 22 0.900 11.852 -46.435 38.726 -99.200 -91.000 PHE 28 1.000 21.453 -35.773 49.762 -99.200 -91.000 HIS 32 0.900 30.369 -21.513 48.820 -99.200 -91.000 PHE 33 1.000 22.163 -25.820 43.989 -99.200 -91.000 HIS 36 0.900 16.846 -21.699 51.639 -99.200 -91.000 PHE 61 1.000 17.572 -42.066 47.220 -99.200 -91.000 TYR 66 0.840 13.676 -49.483 35.512 -99.200 -91.000 TYR 89 0.840 30.501 -35.000 46.664 -99.200 -91.000 PHE 108 1.000 23.931 -21.227 32.178 -99.200 -91.000 PHE 110 1.000 23.053 -29.809 39.965 -99.200 -91.000 TYR 111 0.840 22.037 -22.913 39.238 -99.200 -91.000 PHE 118 1.000 9.855 -36.178 47.351 -99.200 -91.000 TYR 129 0.840 32.061 -25.581 39.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wcvH1 MET 1 HA 0.01 -0.03 0.21 -0.75 4.52 3.95 2wcvH1 MET 1 HB2 0.01 -0.02 0.06 -0.04 2.15 2.15 2wcvH1 MET 1 HB3 0.01 -0.05 0.01 -0.04 2.03 1.96 2wcvH1 MET 1 HG2 0.01 0.03 -0.26 -0.04 2.63 2.36 2wcvH1 MET 1 HG3 0.01 0.01 0.04 -0.04 2.56 2.57 2wcvH1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2wcvH1 LEU 2 H 0.01 0.24 0.08 -0.55 8.37 8.15 2wcvH1 LEU 2 HA 0.01 0.16 0.90 -0.75 4.35 4.67 2wcvH1 LEU 2 HB2 0.01 -0.01 -0.06 -0.04 1.64 1.54 2wcvH1 LEU 2 HB3 0.01 0.05 0.04 -0.04 1.64 1.69 2wcvH1 LEU 2 HG 0.01 -0.01 -0.07 -0.04 1.64 1.53 2wcvH1 LEU 2 HD13 0.01 0.05 -0.02 -0.04 0.93 0.93 2wcvH1 LEU 2 HD23 0.01 -0.04 -0.32 -0.04 0.89 0.50 2wcvH1 LYS 3 H 0.01 0.12 0.14 -0.55 8.42 8.14 2wcvH1 LYS 3 HA 0.00 0.08 0.57 -0.75 4.32 4.21 2wcvH1 LYS 3 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 2wcvH1 LYS 3 HB3 0.00 0.00 0.06 -0.04 1.79 1.82 2wcvH1 LYS 3 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 2wcvH1 LYS 3 HG3 0.00 0.00 0.04 -0.04 1.46 1.47 2wcvH1 LYS 3 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2wcvH1 LYS 3 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2wcvH1 LYS 3 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2wcvH1 LYS 3 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2wcvH1 THR 4 H 0.00 0.12 0.15 -0.55 8.28 8.00 2wcvH1 THR 4 HA 0.00 -0.01 0.31 -0.75 4.39 3.94 2wcvH1 THR 4 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 2wcvH1 THR 4 HG23 0.00 -0.05 -0.37 -0.04 1.22 0.76 2wcvH1 ILE 5 H 0.01 0.28 -0.58 -0.55 8.25 7.40 2wcvH1 ILE 5 HA 0.01 0.18 0.85 -0.75 4.18 4.47 2wcvH1 ILE 5 HB 0.01 -0.04 -0.15 -0.04 1.89 1.67 2wcvH1 ILE 5 HG12 0.01 0.05 -0.10 -0.04 1.49 1.41 2wcvH1 ILE 5 HG13 0.01 0.00 -0.55 -0.04 1.21 0.63 2wcvH1 ILE 5 HG23 0.01 0.03 -0.14 -0.04 0.93 0.80 2wcvH1 ILE 5 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 2wcvH1 SER 6 H 0.00 0.23 0.11 -0.55 8.46 8.26 2wcvH1 SER 6 HA 0.00 0.09 0.45 -0.75 4.49 4.28 2wcvH1 SER 6 HB2 -0.00 0.13 0.17 -0.04 3.95 4.21 2wcvH1 SER 6 HB3 -0.00 0.04 0.17 -0.04 3.93 4.10 2wcvH1 PRO 7 HA 0.01 0.18 0.50 -0.51 4.44 4.62 2wcvH1 PRO 7 HB2 0.01 0.00 0.08 -0.04 2.28 2.33 2wcvH1 PRO 7 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 2wcvH1 PRO 7 HG2 0.00 -0.02 0.00 -0.04 2.03 1.97 2wcvH1 PRO 7 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2wcvH1 PRO 7 HD2 0.00 0.01 0.25 -0.04 3.68 3.89 2wcvH1 PRO 7 HD3 0.00 0.33 0.27 -0.04 3.65 4.22 2wcvH1 LEU 8 H 0.00 0.02 -0.53 -0.55 8.37 7.33 2wcvH1 LEU 8 HA 0.01 0.08 0.43 -0.75 4.35 4.12 2wcvH1 LEU 8 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.57 2wcvH1 LEU 8 HB3 0.00 -0.03 -0.11 -0.04 1.64 1.45 2wcvH1 LEU 8 HG 0.00 -0.05 -0.03 -0.04 1.64 1.53 2wcvH1 LEU 8 HD13 0.00 0.01 -0.10 -0.04 0.93 0.81 2wcvH1 LEU 8 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2wcvH1 ILE 9 H 0.01 0.37 -0.38 -0.55 8.25 7.70 2wcvH1 ILE 9 HA 0.03 -0.00 0.53 -0.75 4.18 3.99 2wcvH1 ILE 9 HB 0.02 0.13 0.05 -0.04 1.89 2.05 2wcvH1 ILE 9 HG12 0.02 -0.04 -0.15 -0.04 1.49 1.28 2wcvH1 ILE 9 HG13 0.01 -0.13 -0.06 -0.04 1.21 0.99 2wcvH1 ILE 9 HG23 0.04 0.02 -0.20 -0.04 0.93 0.74 2wcvH1 ILE 9 HD13 0.01 0.05 -0.14 -0.04 0.88 0.76 2wcvH1 SER 10 H 0.03 0.08 0.11 -0.55 8.46 8.13 2wcvH1 SER 10 HA 0.02 0.24 0.38 -0.75 4.49 4.37 2wcvH1 SER 10 HB2 0.02 0.05 0.14 -0.04 3.95 4.11 2wcvH1 SER 10 HB3 0.02 0.10 0.13 -0.04 3.93 4.14 2wcvH1 PRO 11 HA 0.02 0.14 0.39 -0.51 4.44 4.48 2wcvH1 PRO 11 HB2 0.02 -0.05 0.10 -0.04 2.28 2.30 2wcvH1 PRO 11 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 2wcvH1 PRO 11 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 2wcvH1 PRO 11 HG3 0.01 0.17 0.09 -0.04 2.03 2.26 2wcvH1 PRO 11 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 2wcvH1 PRO 11 HD3 0.01 0.26 0.22 -0.04 3.65 4.10 2wcvH1 GLU 12 H 0.02 0.13 -0.16 -0.55 8.60 8.05 2wcvH1 GLU 12 HA 0.03 0.10 0.39 -0.75 4.29 4.05 2wcvH1 GLU 12 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 2wcvH1 GLU 12 HB3 0.02 -0.03 0.01 -0.04 1.99 1.94 2wcvH1 GLU 12 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 2wcvH1 GLU 12 HG3 0.02 0.01 -0.19 -0.04 2.34 2.14 2wcvH1 LEU 13 H 0.02 0.14 -0.42 -0.55 8.37 7.57 2wcvH1 LEU 13 HA 0.02 0.06 0.42 -0.75 4.35 4.10 2wcvH1 LEU 13 HB2 0.02 -0.08 0.02 -0.04 1.64 1.56 2wcvH1 LEU 13 HB3 0.03 0.17 0.01 -0.04 1.64 1.80 2wcvH1 LEU 13 HG 0.05 0.07 -0.26 -0.04 1.64 1.45 2wcvH1 LEU 13 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2wcvH1 LEU 13 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 2wcvH1 LEU 14 H 0.03 0.49 -0.20 -0.55 8.37 8.15 2wcvH1 LEU 14 HA 0.04 0.05 0.32 -0.75 4.35 4.01 2wcvH1 LEU 14 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 2wcvH1 LEU 14 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.55 2wcvH1 LEU 14 HG 0.03 0.05 -0.17 -0.04 1.64 1.51 2wcvH1 LEU 14 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 2wcvH1 LEU 14 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 2wcvH1 LYS 15 H 0.04 0.44 -0.23 -0.55 8.42 8.11 2wcvH1 LYS 15 HA 0.04 0.04 0.33 -0.75 4.32 3.98 2wcvH1 LYS 15 HB2 0.04 0.01 0.08 -0.04 1.87 1.96 2wcvH1 LYS 15 HB3 0.05 0.09 0.12 -0.04 1.79 2.02 2wcvH1 LYS 15 HG2 0.07 0.00 -0.17 -0.04 1.46 1.32 2wcvH1 LYS 15 HG3 0.04 -0.02 -0.00 -0.04 1.46 1.44 2wcvH1 LYS 15 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2wcvH1 LYS 15 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.62 2wcvH1 LYS 15 HE2 0.06 0.08 -0.02 -0.04 2.99 3.07 2wcvH1 LYS 15 HE3 0.08 0.01 -0.12 -0.04 2.99 2.93 2wcvH1 VAL 16 H 0.07 0.45 -0.19 -0.55 8.24 8.02 2wcvH1 VAL 16 HA 0.25 0.01 0.36 -0.75 4.13 3.99 2wcvH1 VAL 16 HB 0.07 0.06 0.15 -0.04 2.12 2.35 2wcvH1 VAL 16 HG13 0.28 -0.01 -0.19 -0.04 0.97 1.01 2wcvH1 VAL 16 HG23 0.11 0.07 0.02 -0.04 0.95 1.11 2wcvH1 LEU 17 H 0.04 0.75 -0.10 -0.55 8.37 8.52 2wcvH1 LEU 17 HA 0.06 -0.03 0.30 -0.75 4.35 3.93 2wcvH1 LEU 17 HB2 0.07 0.08 0.09 -0.04 1.64 1.84 2wcvH1 LEU 17 HB3 0.17 0.00 -0.04 -0.04 1.64 1.74 2wcvH1 LEU 17 HG 0.03 0.09 -0.01 -0.04 1.64 1.71 2wcvH1 LEU 17 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 2wcvH1 LEU 17 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 2wcvH1 ALA 18 H 0.04 0.46 -0.34 -0.55 8.40 8.02 2wcvH1 ALA 18 HA 0.01 0.07 0.52 -0.75 4.34 4.19 2wcvH1 ALA 18 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 2wcvH1 GLU 19 H 0.03 0.53 -0.02 -0.55 8.60 8.59 2wcvH1 GLU 19 HA 0.04 -0.01 0.50 -0.75 4.29 4.07 2wcvH1 GLU 19 HB2 0.24 0.06 0.11 -0.04 2.09 2.46 2wcvH1 GLU 19 HB3 0.25 -0.10 0.02 -0.04 1.99 2.12 2wcvH1 GLU 19 HG2 0.08 -0.07 0.01 -0.04 2.34 2.33 2wcvH1 GLU 19 HG3 0.09 0.26 0.02 -0.04 2.34 2.68 2wcvH1 MET 20 H -0.25 0.39 -0.25 -0.55 8.47 7.82 2wcvH1 MET 20 HA -0.55 -0.11 0.40 -0.75 4.52 3.50 2wcvH1 MET 20 HB2 -0.16 0.24 0.08 -0.04 2.15 2.27 2wcvH1 MET 20 HB3 -0.23 -0.03 -0.02 -0.04 2.03 1.71 2wcvH1 MET 20 HG2 -1.49 -0.11 -0.03 -0.04 2.63 0.96 2wcvH1 MET 20 HG3 -1.21 0.19 -0.02 -0.04 2.56 1.48 2wcvH1 MET 20 HE3 0.12 -0.01 -0.36 -0.04 2.10 1.81 2wcvH1 GLY 21 H -0.10 -0.01 0.16 -0.55 8.43 7.94 2wcvH1 GLY 21 HA2 -0.06 0.26 0.86 -0.51 4.01 4.56 2wcvH1 GLY 21 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.82 2wcvH1 HIS 22 H 0.04 0.09 0.13 -0.55 8.41 8.13 2wcvH1 HIS 22 HA -0.12 0.22 0.29 -0.75 4.63 4.27 2wcvH1 HIS 22 HB2 -0.13 0.02 0.02 -0.04 3.26 3.13 2wcvH1 HIS 22 HB3 -0.12 -0.04 0.13 -0.04 3.20 3.13 2wcvH1 HIS 22 HD2 -0.10 0.27 0.23 -0.04 6.97 7.33 2wcvH1 HIS 22 HE1 -1.22 -0.00 -0.02 -0.04 7.75 6.46 2wcvH1 GLY 23 H 0.01 0.81 0.34 -0.55 8.43 9.04 2wcvH1 GLY 23 HA2 -0.14 -0.03 0.35 -0.51 4.01 3.67 2wcvH1 GLY 23 HA3 -0.23 0.10 0.69 -0.51 4.01 4.06 2wcvH1 ASP 24 H -0.03 0.42 -0.27 -0.55 8.40 7.97 2wcvH1 ASP 24 HA 0.05 0.05 0.51 -0.75 4.63 4.49 2wcvH1 ASP 24 HB2 -0.09 0.18 0.16 -0.04 2.71 2.92 2wcvH1 ASP 24 HB3 -0.10 0.01 0.04 -0.04 2.70 2.61 2wcvH1 GLU 25 H 0.10 0.13 0.30 -0.55 8.60 8.59 2wcvH1 GLU 25 HA 0.10 0.40 1.19 -0.75 4.29 5.23 2wcvH1 GLU 25 HB2 0.04 -0.05 0.12 -0.04 2.09 2.17 2wcvH1 GLU 25 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 2wcvH1 GLU 25 HG2 0.04 0.03 -0.15 -0.04 2.34 2.21 2wcvH1 GLU 25 HG3 0.03 0.16 -0.19 -0.04 2.34 2.31 2wcvH1 ILE 26 H 0.07 0.71 0.41 -0.55 8.25 8.89 2wcvH1 ILE 26 HA -0.00 0.13 0.99 -0.75 4.18 4.54 2wcvH1 ILE 26 HB -0.03 0.03 -0.11 -0.04 1.89 1.73 2wcvH1 ILE 26 HG12 -0.61 -0.04 -0.26 -0.04 1.49 0.54 2wcvH1 ILE 26 HG13 -0.19 0.10 -0.00 -0.04 1.21 1.07 2wcvH1 ILE 26 HG23 -0.07 0.02 -0.03 -0.04 0.93 0.81 2wcvH1 ILE 26 HD13 -0.20 -0.01 -0.15 -0.04 0.88 0.48 2wcvH1 ILE 27 H -0.13 0.60 0.37 -0.55 8.25 8.54 2wcvH1 ILE 27 HA 0.00 0.29 1.25 -0.75 4.18 4.98 2wcvH1 ILE 27 HB -0.04 0.02 0.18 -0.04 1.89 2.01 2wcvH1 ILE 27 HG12 -0.10 0.02 -0.14 -0.04 1.49 1.23 2wcvH1 ILE 27 HG13 -0.05 -0.01 -0.25 -0.04 1.21 0.86 2wcvH1 ILE 27 HG23 -0.06 -0.03 -0.27 -0.04 0.93 0.53 2wcvH1 ILE 27 HD13 -0.06 0.01 -0.13 -0.04 0.88 0.67 2wcvH1 PHE 28 H 0.16 0.70 0.34 -0.55 8.34 8.99 2wcvH1 PHE 28 HA -0.08 0.26 0.98 -0.75 4.62 5.03 2wcvH1 PHE 28 HB2 -0.15 0.03 0.24 -0.04 3.15 3.23 2wcvH1 PHE 28 HB3 -0.14 -0.07 0.10 -0.04 3.06 2.90 2wcvH1 PHE 28 HD2 -0.12 0.02 -0.07 -0.04 7.28 7.06 2wcvH1 PHE 28 HE2 -0.21 0.01 -0.13 -0.04 7.38 7.01 2wcvH1 PHE 28 HZ -0.22 0.04 -0.14 -0.04 7.32 6.97 2wcvH1 SER 29 H -0.05 0.61 0.21 -0.55 8.46 8.69 2wcvH1 SER 29 HA -0.14 0.09 0.92 -0.75 4.49 4.60 2wcvH1 SER 29 HB2 -0.40 -0.12 0.09 -0.04 3.95 3.47 2wcvH1 SER 29 HB3 -0.49 0.03 -0.09 -0.04 3.93 3.33 2wcvH1 ASP 30 H -0.02 -0.00 0.05 -0.55 8.40 7.88 2wcvH1 ASP 30 HA 0.02 0.05 0.63 -0.75 4.63 4.58 2wcvH1 ASP 30 HB2 0.03 0.37 0.13 -0.04 2.71 3.20 2wcvH1 ASP 30 HB3 0.06 -0.06 0.02 -0.04 2.70 2.68 2wcvH1 ALA 31 H -0.11 0.74 0.13 -0.55 8.40 8.61 2wcvH1 ALA 31 HA -0.05 0.19 0.35 -0.75 4.34 4.08 2wcvH1 ALA 31 HB3 -0.26 -0.02 0.01 -0.04 1.41 1.10 2wcvH1 HIS 32 H -0.10 -0.02 -0.41 -0.55 8.41 7.34 2wcvH1 HIS 32 HA 0.05 0.22 0.67 -0.75 4.63 4.82 2wcvH1 HIS 32 HB2 0.02 -0.09 -0.04 -0.04 3.26 3.11 2wcvH1 HIS 32 HB3 0.01 0.02 0.08 -0.04 3.20 3.27 2wcvH1 HIS 32 HD2 -0.02 -0.01 -0.11 -0.04 6.97 6.79 2wcvH1 HIS 32 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2wcvH1 PHE 33 H 0.24 0.33 -0.24 -0.55 8.34 8.12 2wcvH1 PHE 33 HA 0.12 0.08 0.39 -0.75 4.62 4.45 2wcvH1 PHE 33 HB2 0.07 -0.16 0.10 -0.04 3.15 3.12 2wcvH1 PHE 33 HB3 0.06 0.04 0.03 -0.04 3.06 3.15 2wcvH1 PHE 33 HD2 0.11 -0.06 -0.11 -0.04 7.28 7.18 2wcvH1 PHE 33 HE2 0.26 0.04 -0.13 -0.04 7.38 7.50 2wcvH1 PHE 33 HZ 0.54 0.07 -0.16 -0.04 7.32 7.73 2wcvH1 PRO 34 HA -0.10 0.13 0.48 -0.51 4.44 4.44 2wcvH1 PRO 34 HB2 -0.32 0.00 0.15 -0.04 2.28 2.08 2wcvH1 PRO 34 HB3 -0.21 0.06 0.09 -0.04 2.02 1.93 2wcvH1 PRO 34 HG2 -0.90 0.04 -0.01 -0.04 2.03 1.12 2wcvH1 PRO 34 HG3 -0.65 0.03 0.05 -0.04 2.03 1.41 2wcvH1 PRO 34 HD2 -0.60 0.01 0.13 -0.04 3.68 3.18 2wcvH1 PRO 34 HD3 -0.10 0.19 0.17 -0.04 3.65 3.87 2wcvH1 ALA 35 H 0.02 0.70 -0.40 -0.55 8.40 8.17 2wcvH1 ALA 35 HA 0.07 0.06 0.19 -0.75 4.34 3.90 2wcvH1 ALA 35 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 2wcvH1 HIS 36 H 0.07 0.10 -0.21 -0.55 8.41 7.82 2wcvH1 HIS 36 HA -0.01 0.20 0.45 -0.75 4.63 4.52 2wcvH1 HIS 36 HB2 -0.02 -0.02 -0.00 -0.04 3.26 3.18 2wcvH1 HIS 36 HB3 -0.02 0.04 0.08 -0.04 3.20 3.26 2wcvH1 HIS 36 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 2wcvH1 HIS 36 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2wcvH1 SER 37 H -0.05 0.33 -0.40 -0.55 8.46 7.79 2wcvH1 SER 37 HA -0.02 0.21 0.81 -0.75 4.49 4.74 2wcvH1 SER 37 HB2 -0.07 -0.00 0.10 -0.04 3.95 3.94 2wcvH1 SER 37 HB3 -0.05 -0.07 -0.04 -0.04 3.93 3.74 2wcvH1 MET 38 H -0.05 0.26 -0.24 -0.55 8.47 7.89 2wcvH1 MET 38 HA -0.04 0.04 0.49 -0.75 4.52 4.26 2wcvH1 MET 38 HB2 0.02 0.15 0.02 -0.04 2.15 2.31 2wcvH1 MET 38 HB3 0.05 0.06 -0.29 -0.04 2.03 1.82 2wcvH1 MET 38 HG2 -0.14 0.14 -0.07 -0.04 2.63 2.51 2wcvH1 MET 38 HG3 0.16 -0.09 -0.13 -0.04 2.56 2.46 2wcvH1 MET 38 HE3 -0.36 -0.01 -0.20 -0.04 2.10 1.49 2wcvH1 GLY 39 H -0.01 0.11 -0.22 -0.55 8.43 7.75 2wcvH1 GLY 39 HA2 -0.01 -0.08 0.25 -0.51 4.01 3.66 2wcvH1 GLY 39 HA3 -0.01 0.27 0.92 -0.51 4.01 4.68 2wcvH1 PRO 40 HA -0.05 0.03 0.45 -0.51 4.44 4.36 2wcvH1 PRO 40 HB2 -0.03 -0.06 -0.26 -0.04 2.28 1.90 2wcvH1 PRO 40 HB3 -0.03 0.29 -0.04 -0.04 2.02 2.19 2wcvH1 PRO 40 HG2 0.01 -0.15 -0.14 -0.04 2.03 1.71 2wcvH1 PRO 40 HG3 0.02 0.22 -0.06 -0.04 2.03 2.17 2wcvH1 PRO 40 HD2 0.01 -0.16 -0.52 -0.04 3.68 2.97 2wcvH1 PRO 40 HD3 -0.00 0.47 -0.00 -0.04 3.65 4.08 2wcvH1 GLN 41 H -0.07 0.18 0.17 -0.55 8.47 8.20 2wcvH1 GLN 41 HA -0.03 0.02 0.45 -0.75 4.36 4.04 2wcvH1 GLN 41 HB2 -0.05 0.01 0.16 -0.04 2.15 2.22 2wcvH1 GLN 41 HB3 -0.07 0.11 0.21 -0.04 2.02 2.23 2wcvH1 GLN 41 HG2 -0.03 -0.09 -0.45 -0.04 2.40 1.79 2wcvH1 GLN 41 HG3 -0.02 0.01 -0.02 -0.04 2.39 2.31 2wcvH1 GLN 41 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2wcvH1 GLN 41 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.59 2wcvH1 VAL 42 H -0.03 0.15 0.23 -0.55 8.24 8.04 2wcvH1 VAL 42 HA -0.09 0.36 1.11 -0.75 4.13 4.76 2wcvH1 VAL 42 HB -0.16 -0.07 0.06 -0.04 2.12 1.91 2wcvH1 VAL 42 HG13 -0.33 -0.03 -0.17 -0.04 0.97 0.39 2wcvH1 VAL 42 HG23 -0.25 0.02 -0.21 -0.04 0.95 0.47 2wcvH1 ILE 43 H -0.07 0.72 0.40 -0.55 8.25 8.74 2wcvH1 ILE 43 HA -0.00 0.13 0.90 -0.75 4.18 4.45 2wcvH1 ILE 43 HB -0.06 -0.02 0.05 -0.04 1.89 1.81 2wcvH1 ILE 43 HG12 -0.01 0.04 -0.16 -0.04 1.49 1.33 2wcvH1 ILE 43 HG13 -0.03 0.00 -0.38 -0.04 1.21 0.76 2wcvH1 ILE 43 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.78 2wcvH1 ILE 43 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 2wcvH1 ARG 44 H 0.02 0.16 0.16 -0.55 8.46 8.25 2wcvH1 ARG 44 HA 0.02 0.21 0.83 -0.75 4.34 4.64 2wcvH1 ARG 44 HB2 0.03 -0.01 0.13 -0.04 1.90 2.02 2wcvH1 ARG 44 HB3 0.04 -0.04 0.09 -0.04 1.80 1.85 2wcvH1 ARG 44 HG2 0.08 0.00 -0.00 -0.04 1.67 1.71 2wcvH1 ARG 44 HG3 0.07 0.02 0.03 -0.04 1.67 1.75 2wcvH1 ARG 44 HD2 0.11 0.00 -0.11 -0.04 3.22 3.18 2wcvH1 ARG 44 HD3 0.30 0.03 -0.05 -0.04 3.22 3.45 2wcvH1 ALA 45 H 0.02 0.72 0.19 -0.55 8.40 8.78 2wcvH1 ALA 45 HA 0.02 0.14 0.65 -0.75 4.34 4.40 2wcvH1 ALA 45 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 2wcvH1 ASP 46 H 0.02 0.18 -0.02 -0.55 8.40 8.03 2wcvH1 ASP 46 HA 0.01 0.09 0.16 -0.75 4.63 4.14 2wcvH1 ASP 46 HB2 0.01 0.00 0.05 -0.04 2.71 2.73 2wcvH1 ASP 46 HB3 0.01 0.05 0.03 -0.04 2.70 2.74 2wcvH1 GLY 47 H 0.01 0.08 -0.30 -0.55 8.43 7.68 2wcvH1 GLY 47 HA2 0.01 0.17 0.66 -0.51 4.01 4.34 2wcvH1 GLY 47 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 2wcvH1 LEU 48 H 0.01 0.46 -0.22 -0.55 8.37 8.08 2wcvH1 LEU 48 HA 0.01 0.23 1.02 -0.75 4.35 4.85 2wcvH1 LEU 48 HB2 0.02 0.09 0.06 -0.04 1.64 1.77 2wcvH1 LEU 48 HB3 0.01 -0.03 0.10 -0.04 1.64 1.67 2wcvH1 LEU 48 HG 0.01 -0.12 -0.18 -0.04 1.64 1.31 2wcvH1 LEU 48 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 2wcvH1 LEU 48 HD23 0.00 0.05 -0.09 -0.04 0.89 0.81 2wcvH1 LEU 49 H 0.00 0.16 0.19 -0.55 8.37 8.17 2wcvH1 LEU 49 HA 0.02 0.10 0.74 -0.75 4.35 4.46 2wcvH1 LEU 49 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 2wcvH1 LEU 49 HB3 0.05 -0.08 0.12 -0.04 1.64 1.69 2wcvH1 LEU 49 HG 0.03 0.06 0.01 -0.04 1.64 1.70 2wcvH1 LEU 49 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 2wcvH1 LEU 49 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 2wcvH1 VAL 50 H 0.03 0.14 0.16 -0.55 8.24 8.02 2wcvH1 VAL 50 HA -0.09 0.14 0.39 -0.75 4.13 3.81 2wcvH1 VAL 50 HB -0.17 -0.08 0.11 -0.04 2.12 1.94 2wcvH1 VAL 50 HG13 -0.71 0.05 -0.12 -0.04 0.97 0.15 2wcvH1 VAL 50 HG23 0.02 0.07 -0.08 -0.04 0.95 0.91 2wcvH1 SER 51 H 0.01 0.03 -0.15 -0.55 8.46 7.80 2wcvH1 SER 51 HA -0.16 0.15 0.31 -0.75 4.49 4.04 2wcvH1 SER 51 HB2 0.03 0.12 -0.06 -0.04 3.95 3.99 2wcvH1 SER 51 HB3 0.17 0.05 -0.07 -0.04 3.93 4.04 2wcvH1 ASP 52 H -0.04 0.02 -0.42 -0.55 8.40 7.41 2wcvH1 ASP 52 HA -0.04 0.11 0.39 -0.75 4.63 4.33 2wcvH1 ASP 52 HB2 -0.02 0.09 0.17 -0.04 2.71 2.91 2wcvH1 ASP 52 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 2wcvH1 LEU 53 H -0.09 0.30 -0.08 -0.55 8.37 7.95 2wcvH1 LEU 53 HA -0.08 0.02 0.32 -0.75 4.35 3.86 2wcvH1 LEU 53 HB2 -0.05 0.02 0.11 -0.04 1.64 1.67 2wcvH1 LEU 53 HB3 -0.39 0.07 -0.07 -0.04 1.64 1.21 2wcvH1 LEU 53 HG 0.21 0.02 -0.07 -0.04 1.64 1.76 2wcvH1 LEU 53 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2wcvH1 LEU 53 HD23 0.28 -0.01 -0.09 -0.04 0.89 1.04 2wcvH1 LEU 54 H -0.33 0.55 -0.14 -0.55 8.37 7.90 2wcvH1 LEU 54 HA -0.47 0.02 0.32 -0.75 4.35 3.47 2wcvH1 LEU 54 HB2 -0.31 -0.01 0.08 -0.04 1.64 1.37 2wcvH1 LEU 54 HB3 -0.20 0.08 -0.20 -0.04 1.64 1.28 2wcvH1 LEU 54 HG -0.27 0.06 -0.06 -0.04 1.64 1.33 2wcvH1 LEU 54 HD13 -0.66 -0.00 -0.06 -0.04 0.93 0.17 2wcvH1 LEU 54 HD23 -0.49 -0.02 -0.13 -0.04 0.89 0.21 2wcvH1 GLN 55 H -0.13 0.42 -0.21 -0.55 8.47 8.01 2wcvH1 GLN 55 HA -0.06 0.31 0.54 -0.75 4.36 4.40 2wcvH1 GLN 55 HB2 -0.04 -0.05 0.18 -0.04 2.15 2.19 2wcvH1 GLN 55 HB3 -0.05 0.01 0.16 -0.04 2.02 2.10 2wcvH1 GLN 55 HG2 -0.03 -0.06 -0.13 -0.04 2.40 2.15 2wcvH1 GLN 55 HG3 -0.02 0.07 0.12 -0.04 2.39 2.51 2wcvH1 GLN 55 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.85 2wcvH1 GLN 55 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 2wcvH1 ALA 56 H -0.09 0.35 -0.21 -0.55 8.40 7.90 2wcvH1 ALA 56 HA -0.03 0.04 0.54 -0.75 4.34 4.14 2wcvH1 ALA 56 HB3 -0.03 -0.04 0.06 -0.04 1.41 1.36 2wcvH1 ILE 57 H -0.12 0.51 -0.12 -0.55 8.25 7.97 2wcvH1 ILE 57 HA -0.00 0.15 0.85 -0.75 4.18 4.43 2wcvH1 ILE 57 HB -0.05 -0.04 0.02 -0.04 1.89 1.78 2wcvH1 ILE 57 HG12 -0.42 -0.13 -0.12 -0.04 1.49 0.78 2wcvH1 ILE 57 HG13 -0.28 0.25 0.13 -0.04 1.21 1.27 2wcvH1 ILE 57 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 2wcvH1 ILE 57 HD13 -0.25 0.02 -0.30 -0.04 0.88 0.31 2wcvH1 ILE 58 H -0.06 0.42 -0.05 -0.55 8.25 8.00 2wcvH1 ILE 58 HA 0.07 0.08 0.46 -0.75 4.18 4.03 2wcvH1 ILE 58 HB -0.04 0.11 0.21 -0.04 1.89 2.13 2wcvH1 ILE 58 HG12 0.01 0.24 0.17 -0.04 1.49 1.86 2wcvH1 ILE 58 HG13 0.02 -0.12 0.05 -0.04 1.21 1.12 2wcvH1 ILE 58 HG23 -0.02 0.02 0.06 -0.04 0.93 0.95 2wcvH1 ILE 58 HD13 0.06 0.01 0.16 -0.04 0.88 1.06 2wcvH1 PRO 59 HA 0.02 0.07 0.50 -0.51 4.44 4.52 2wcvH1 PRO 59 HB2 0.01 0.00 0.05 -0.04 2.28 2.30 2wcvH1 PRO 59 HB3 0.00 -0.03 0.07 -0.04 2.02 2.03 2wcvH1 PRO 59 HG2 0.01 0.06 -0.07 -0.04 2.03 1.99 2wcvH1 PRO 59 HG3 -0.00 0.01 0.03 -0.04 2.03 2.03 2wcvH1 PRO 59 HD2 -0.01 -0.02 -0.61 -0.04 3.68 3.01 2wcvH1 PRO 59 HD3 -0.01 0.20 0.03 -0.04 3.65 3.83 2wcvH1 LEU 60 H 0.06 0.33 -0.56 -0.55 8.37 7.66 2wcvH1 LEU 60 HA 0.03 0.14 0.88 -0.75 4.35 4.66 2wcvH1 LEU 60 HB2 0.08 0.12 0.06 -0.04 1.64 1.86 2wcvH1 LEU 60 HB3 0.07 -0.04 -0.00 -0.04 1.64 1.62 2wcvH1 LEU 60 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 2wcvH1 LEU 60 HD13 0.02 0.02 -0.24 -0.04 0.93 0.69 2wcvH1 LEU 60 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 2wcvH1 PHE 61 H 0.17 0.33 0.07 -0.55 8.34 8.36 2wcvH1 PHE 61 HA -0.01 0.11 0.79 -0.75 4.62 4.75 2wcvH1 PHE 61 HB2 -0.00 -0.00 -0.02 -0.04 3.15 3.08 2wcvH1 PHE 61 HB3 -0.01 -0.04 0.03 -0.04 3.06 2.99 2wcvH1 PHE 61 HD2 -0.00 0.00 -0.20 -0.04 7.28 7.04 2wcvH1 PHE 61 HE2 -0.02 -0.01 -0.26 -0.04 7.38 7.05 2wcvH1 PHE 61 HZ -0.01 0.00 -0.19 -0.04 7.32 7.08 2wcvH1 GLU 62 H -0.24 0.17 0.07 -0.55 8.60 8.05 2wcvH1 GLU 62 HA -0.03 0.11 0.54 -0.75 4.29 4.16 2wcvH1 GLU 62 HB2 -0.09 0.03 -0.02 -0.04 2.09 1.98 2wcvH1 GLU 62 HB3 -0.17 -0.09 -0.16 -0.04 1.99 1.53 2wcvH1 GLU 62 HG2 -0.07 0.18 -0.21 -0.04 2.34 2.20 2wcvH1 GLU 62 HG3 -0.06 0.06 -0.24 -0.04 2.34 2.06 2wcvH1 LEU 63 H 0.01 0.16 0.20 -0.55 8.37 8.19 2wcvH1 LEU 63 HA 0.05 0.24 0.78 -0.75 4.35 4.66 2wcvH1 LEU 63 HB2 0.05 -0.04 0.17 -0.04 1.64 1.79 2wcvH1 LEU 63 HB3 0.08 0.04 0.10 -0.04 1.64 1.82 2wcvH1 LEU 63 HG 0.15 0.08 0.04 -0.04 1.64 1.87 2wcvH1 LEU 63 HD13 0.06 -0.01 0.04 -0.04 0.93 0.99 2wcvH1 LEU 63 HD23 0.24 0.01 -0.01 -0.04 0.89 1.09 2wcvH1 ASP 64 H 0.07 0.71 0.15 -0.55 8.40 8.78 2wcvH1 ASP 64 HA 0.13 -0.15 0.28 -0.75 4.63 4.13 2wcvH1 ASP 64 HB2 0.10 0.15 -0.43 -0.04 2.71 2.48 2wcvH1 ASP 64 HB3 0.11 0.10 -0.14 -0.04 2.70 2.73 2wcvH1 SER 65 H 0.28 -0.02 0.24 -0.55 8.46 8.42 2wcvH1 SER 65 HA 0.04 0.26 0.88 -0.75 4.49 4.92 2wcvH1 SER 65 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.00 2wcvH1 SER 65 HB3 0.02 0.10 0.01 -0.04 3.93 4.02 2wcvH1 TYR 66 H 0.44 -0.03 0.12 -0.55 8.29 8.28 2wcvH1 TYR 66 HA 0.05 0.17 0.69 -0.75 4.56 4.71 2wcvH1 TYR 66 HB2 0.20 0.01 0.05 -0.04 3.06 3.27 2wcvH1 TYR 66 HB3 0.08 0.03 0.14 -0.04 2.98 3.18 2wcvH1 TYR 66 HD2 0.09 -0.11 0.05 -0.04 7.15 7.14 2wcvH1 TYR 66 HE2 -0.05 0.00 0.00 -0.04 6.85 6.77 2wcvH1 ALA 67 H 0.12 0.25 -0.42 -0.55 8.40 7.80 2wcvH1 ALA 67 HA 0.05 0.07 0.29 -0.75 4.34 4.01 2wcvH1 ALA 67 HB3 0.05 0.04 -0.12 -0.04 1.41 1.35 2wcvH1 PRO 68 HA 0.04 0.11 0.42 -0.51 4.44 4.50 2wcvH1 PRO 68 HB2 0.04 0.05 -0.03 -0.04 2.28 2.30 2wcvH1 PRO 68 HB3 0.03 -0.00 0.06 -0.04 2.02 2.06 2wcvH1 PRO 68 HG2 0.03 0.04 0.04 -0.04 2.03 2.09 2wcvH1 PRO 68 HG3 0.03 0.00 0.03 -0.04 2.03 2.04 2wcvH1 PRO 68 HD2 0.03 0.10 0.14 -0.04 3.68 3.91 2wcvH1 PRO 68 HD3 0.03 0.10 0.08 -0.04 3.65 3.82 2wcvH1 PRO 69 HA 0.08 0.03 0.59 -0.51 4.44 4.63 2wcvH1 PRO 69 HB2 0.08 -0.06 0.13 -0.04 2.28 2.39 2wcvH1 PRO 69 HB3 0.07 0.23 0.17 -0.04 2.02 2.46 2wcvH1 PRO 69 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 2wcvH1 PRO 69 HG3 0.05 0.07 0.12 -0.04 2.03 2.23 2wcvH1 PRO 69 HD2 0.04 -0.01 0.24 -0.04 3.68 3.92 2wcvH1 PRO 69 HD3 0.05 0.30 0.24 -0.04 3.65 4.20 2wcvH1 LEU 70 H 0.06 0.17 -0.05 -0.55 8.37 8.00 2wcvH1 LEU 70 HA 0.07 0.43 1.15 -0.75 4.35 5.25 2wcvH1 LEU 70 HB2 0.05 0.10 0.10 -0.04 1.64 1.85 2wcvH1 LEU 70 HB3 0.07 -0.08 -0.03 -0.04 1.64 1.56 2wcvH1 LEU 70 HG 0.06 -0.10 -0.33 -0.04 1.64 1.23 2wcvH1 LEU 70 HD13 0.04 0.03 -0.13 -0.04 0.93 0.83 2wcvH1 LEU 70 HD23 0.05 0.05 -0.01 -0.04 0.89 0.94 2wcvH1 VAL 71 H 0.10 0.57 0.32 -0.55 8.24 8.68 2wcvH1 VAL 71 HA 0.09 0.28 1.07 -0.75 4.13 4.82 2wcvH1 VAL 71 HB 0.05 -0.05 0.05 -0.04 2.12 2.13 2wcvH1 VAL 71 HG13 0.13 -0.00 -0.13 -0.04 0.97 0.92 2wcvH1 VAL 71 HG23 0.04 0.01 -0.33 -0.04 0.95 0.63 2wcvH1 MET 72 H 0.12 0.52 0.25 -0.55 8.47 8.81 2wcvH1 MET 72 HA 0.20 0.23 0.93 -0.75 4.52 5.13 2wcvH1 MET 72 HB2 0.04 -0.06 -0.10 -0.04 2.15 2.00 2wcvH1 MET 72 HB3 0.02 -0.03 0.14 -0.04 2.03 2.12 2wcvH1 MET 72 HG2 0.15 0.22 0.10 -0.04 2.63 3.06 2wcvH1 MET 72 HG3 0.12 -0.08 -0.32 -0.04 2.56 2.24 2wcvH1 MET 72 HE3 -0.02 0.01 -0.06 -0.04 2.10 2.00 2wcvH1 MET 73 H -0.14 0.25 0.14 -0.55 8.47 8.17 2wcvH1 MET 73 HA -0.08 0.25 0.82 -0.75 4.52 4.76 2wcvH1 MET 73 HB2 -0.75 -0.01 0.00 -0.04 2.15 1.35 2wcvH1 MET 73 HB3 -0.08 -0.08 0.11 -0.04 2.03 1.94 2wcvH1 MET 73 HG2 -0.04 0.20 -0.11 -0.04 2.63 2.63 2wcvH1 MET 73 HG3 -0.21 0.00 -0.03 -0.04 2.56 2.27 2wcvH1 MET 73 HE3 -0.38 0.03 -0.02 -0.04 2.10 1.69 2wcvH1 ALA 74 H -0.09 0.54 0.15 -0.55 8.40 8.46 2wcvH1 ALA 74 HA -0.20 0.08 0.49 -0.75 4.34 3.96 2wcvH1 ALA 74 HB3 -0.11 -0.02 -0.15 -0.04 1.41 1.09 2wcvH1 ALA 75 H -0.34 0.10 0.07 -0.55 8.40 7.68 2wcvH1 ALA 75 HA -1.16 0.01 0.36 -0.75 4.34 2.80 2wcvH1 ALA 75 HB3 -0.34 0.01 -0.15 -0.04 1.41 0.89 2wcvH1 VAL 76 H 0.05 0.06 0.13 -0.55 8.24 7.93 2wcvH1 VAL 76 HA -0.07 0.02 0.48 -0.75 4.13 3.80 2wcvH1 VAL 76 HB 0.01 0.04 0.12 -0.04 2.12 2.25 2wcvH1 VAL 76 HG13 0.06 -0.01 0.09 -0.04 0.97 1.06 2wcvH1 VAL 76 HG23 0.09 0.02 -0.07 -0.04 0.95 0.95 2wcvH1 GLU 77 H -0.02 0.07 0.16 -0.55 8.60 8.27 2wcvH1 GLU 77 HA -0.03 0.08 0.39 -0.75 4.29 3.97 2wcvH1 GLU 77 HB2 -0.00 -0.01 0.16 -0.04 2.09 2.20 2wcvH1 GLU 77 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 2wcvH1 GLU 77 HG2 0.00 0.03 -0.09 -0.04 2.34 2.24 2wcvH1 GLU 77 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.37 2wcvH1 GLY 78 H -0.01 0.16 0.15 -0.55 8.43 8.18 2wcvH1 GLY 78 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 2wcvH1 GLY 78 HA3 0.01 0.13 0.64 -0.51 4.01 4.27 2wcvH1 ASP 79 H 0.00 0.41 -0.60 -0.55 8.40 7.66 2wcvH1 ASP 79 HA 0.03 0.09 0.59 -0.75 4.63 4.59 2wcvH1 ASP 79 HB2 0.07 0.01 -0.03 -0.04 2.71 2.72 2wcvH1 ASP 79 HB3 0.07 -0.08 -0.06 -0.04 2.70 2.59 2wcvH1 THR 80 H 0.05 0.17 0.18 -0.55 8.28 8.12 2wcvH1 THR 80 HA -0.04 0.19 0.92 -0.75 4.39 4.71 2wcvH1 THR 80 HB 0.01 -0.03 0.04 -0.04 4.32 4.29 2wcvH1 THR 80 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 2wcvH1 LEU 81 H -0.06 0.17 0.14 -0.55 8.37 8.07 2wcvH1 LEU 81 HA 0.03 0.12 0.73 -0.75 4.35 4.47 2wcvH1 LEU 81 HB2 -0.11 -0.02 0.11 -0.04 1.64 1.58 2wcvH1 LEU 81 HB3 -0.07 0.03 -0.16 -0.04 1.64 1.41 2wcvH1 LEU 81 HG -0.10 0.07 0.01 -0.04 1.64 1.59 2wcvH1 LEU 81 HD13 -0.51 0.02 -0.09 -0.04 0.93 0.32 2wcvH1 LEU 81 HD23 -0.14 0.02 -0.01 -0.04 0.89 0.71 2wcvH1 ASP 82 H 0.05 0.21 0.14 -0.55 8.40 8.25 2wcvH1 ASP 82 HA -0.00 0.17 0.58 -0.75 4.63 4.62 2wcvH1 ASP 82 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 2wcvH1 ASP 82 HB3 -0.01 0.02 0.23 -0.04 2.70 2.90 2wcvH1 PRO 83 HA -0.05 0.08 0.36 -0.51 4.44 4.33 2wcvH1 PRO 83 HB2 -0.03 0.05 0.01 -0.04 2.28 2.27 2wcvH1 PRO 83 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 2wcvH1 PRO 83 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.01 2wcvH1 PRO 83 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 2wcvH1 PRO 83 HD2 -0.02 0.03 0.29 -0.04 3.68 3.94 2wcvH1 PRO 83 HD3 -0.02 0.33 0.32 -0.04 3.65 4.25 2wcvH1 GLU 84 H -0.04 0.10 -0.23 -0.55 8.60 7.89 2wcvH1 GLU 84 HA -0.04 0.12 0.41 -0.75 4.29 4.03 2wcvH1 GLU 84 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 2wcvH1 GLU 84 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 2wcvH1 GLU 84 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 2wcvH1 GLU 84 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 2wcvH1 VAL 85 H -0.10 0.26 -0.24 -0.55 8.24 7.61 2wcvH1 VAL 85 HA -0.26 0.01 0.36 -0.75 4.13 3.50 2wcvH1 VAL 85 HB -0.20 0.13 0.12 -0.04 2.12 2.13 2wcvH1 VAL 85 HG13 -0.63 0.01 -0.15 -0.04 0.97 0.15 2wcvH1 VAL 85 HG23 -0.08 -0.01 0.01 -0.04 0.95 0.83 2wcvH1 GLU 86 H -0.18 0.24 -0.06 -0.55 8.60 8.06 2wcvH1 GLU 86 HA -0.25 0.08 0.37 -0.75 4.29 3.74 2wcvH1 GLU 86 HB2 -0.10 0.02 0.06 -0.04 2.09 2.03 2wcvH1 GLU 86 HB3 -0.08 0.05 0.04 -0.04 1.99 1.96 2wcvH1 GLU 86 HG2 -0.02 0.02 -0.19 -0.04 2.34 2.10 2wcvH1 GLU 86 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 2wcvH1 ARG 87 H -0.08 0.25 -0.27 -0.55 8.46 7.81 2wcvH1 ARG 87 HA -0.01 0.09 0.45 -0.75 4.34 4.11 2wcvH1 ARG 87 HB2 -0.02 0.01 0.07 -0.04 1.90 1.92 2wcvH1 ARG 87 HB3 -0.04 0.08 0.11 -0.04 1.80 1.92 2wcvH1 ARG 87 HG2 -0.03 0.07 -0.03 -0.04 1.67 1.64 2wcvH1 ARG 87 HG3 -0.01 -0.02 -0.24 -0.04 1.67 1.36 2wcvH1 ARG 87 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 2wcvH1 ARG 87 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 2wcvH1 ARG 88 H -0.07 0.42 -0.13 -0.55 8.46 8.13 2wcvH1 ARG 88 HA 0.03 0.04 0.42 -0.75 4.34 4.07 2wcvH1 ARG 88 HB2 -0.01 0.03 0.14 -0.04 1.90 2.02 2wcvH1 ARG 88 HB3 -0.05 0.14 0.21 -0.04 1.80 2.05 2wcvH1 ARG 88 HG2 0.20 -0.09 -0.12 -0.04 1.67 1.62 2wcvH1 ARG 88 HG3 0.07 0.02 0.03 -0.04 1.67 1.75 2wcvH1 ARG 88 HD2 0.06 -0.07 -0.01 -0.04 3.22 3.16 2wcvH1 ARG 88 HD3 0.03 0.04 0.00 -0.04 3.22 3.26 2wcvH1 TYR 89 H 0.02 0.45 -0.20 -0.55 8.29 8.00 2wcvH1 TYR 89 HA -0.04 -0.02 0.39 -0.75 4.56 4.14 2wcvH1 TYR 89 HB2 -0.01 0.11 0.08 -0.04 3.06 3.19 2wcvH1 TYR 89 HB3 -0.03 0.03 -0.07 -0.04 2.98 2.87 2wcvH1 TYR 89 HD2 -0.02 -0.03 -0.17 -0.04 7.15 6.88 2wcvH1 TYR 89 HE2 -0.01 -0.05 -0.14 -0.04 6.85 6.60 2wcvH1 ARG 90 H 0.08 0.46 -0.16 -0.55 8.46 8.29 2wcvH1 ARG 90 HA 0.05 0.06 0.36 -0.75 4.34 4.05 2wcvH1 ARG 90 HB2 0.02 0.08 0.18 -0.04 1.90 2.14 2wcvH1 ARG 90 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.75 2wcvH1 ARG 90 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 2wcvH1 ARG 90 HG3 0.03 0.19 0.09 -0.04 1.67 1.95 2wcvH1 ARG 90 HD2 0.00 -0.07 -0.05 -0.04 3.22 3.06 2wcvH1 ARG 90 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2wcvH1 ASN 91 H 0.03 0.47 -0.19 -0.55 8.53 8.30 2wcvH1 ASN 91 HA 0.01 0.06 0.40 -0.75 4.76 4.48 2wcvH1 ASN 91 HB2 0.02 0.06 0.12 -0.04 2.88 3.04 2wcvH1 ASN 91 HB3 0.01 -0.02 0.01 -0.04 2.79 2.75 2wcvH1 ASN 91 HD21 0.00 -0.09 -0.08 -0.04 7.03 6.82 2wcvH1 ASN 91 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.62 2wcvH1 ALA 92 H 0.03 0.36 -0.21 -0.55 8.40 8.03 2wcvH1 ALA 92 HA -0.01 0.02 0.36 -0.75 4.34 3.95 2wcvH1 ALA 92 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.42 2wcvH1 LEU 93 H 0.00 0.40 -0.34 -0.55 8.37 7.89 2wcvH1 LEU 93 HA -0.03 0.10 0.56 -0.75 4.35 4.23 2wcvH1 LEU 93 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 2wcvH1 LEU 93 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 2wcvH1 LEU 93 HG -0.07 -0.01 -0.06 -0.04 1.64 1.46 2wcvH1 LEU 93 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 2wcvH1 LEU 93 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 2wcvH1 SER 94 H 0.00 0.40 -0.27 -0.55 8.46 8.04 2wcvH1 SER 94 HA 0.01 0.29 0.75 -0.75 4.49 4.78 2wcvH1 SER 94 HB2 0.01 -0.06 0.09 -0.04 3.95 3.94 2wcvH1 SER 94 HB3 0.01 -0.19 0.14 -0.04 3.93 3.85 2wcvH1 LEU 95 H 0.00 0.20 -0.23 -0.55 8.37 7.79 2wcvH1 LEU 95 HA -0.00 0.14 0.74 -0.75 4.35 4.47 2wcvH1 LEU 95 HB2 -0.00 -0.07 0.07 -0.04 1.64 1.59 2wcvH1 LEU 95 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.53 2wcvH1 LEU 95 HG -0.01 0.18 -0.13 -0.04 1.64 1.64 2wcvH1 LEU 95 HD13 -0.01 -0.04 0.07 -0.04 0.93 0.90 2wcvH1 LEU 95 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 2wcvH1 GLN 96 H 0.00 0.08 0.05 -0.55 8.47 8.05 2wcvH1 GLN 96 HA 0.00 0.06 0.50 -0.75 4.36 4.16 2wcvH1 GLN 96 HB2 0.01 -0.08 0.22 -0.04 2.15 2.26 2wcvH1 GLN 96 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 2wcvH1 GLN 96 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 2wcvH1 GLN 96 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 2wcvH1 GLN 96 HE21 0.00 0.02 0.01 -0.04 6.97 6.95 2wcvH1 GLN 96 HE22 0.00 -0.06 0.02 -0.04 7.69 7.61 2wcvH1 ALA 97 H 0.00 0.09 0.09 -0.55 8.40 8.05 2wcvH1 ALA 97 HA 0.00 0.13 0.68 -0.75 4.34 4.39 2wcvH1 ALA 97 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2wcvH1 PRO 98 HA 0.01 0.05 0.34 -0.51 4.44 4.33 2wcvH1 PRO 98 HB2 0.00 0.10 -0.01 -0.04 2.28 2.34 2wcvH1 PRO 98 HB3 0.00 -0.01 0.09 -0.04 2.02 2.05 2wcvH1 PRO 98 HG2 0.00 0.03 -0.03 -0.04 2.03 2.00 2wcvH1 PRO 98 HG3 0.00 -0.01 0.04 -0.04 2.03 2.01 2wcvH1 PRO 98 HD2 0.00 0.04 0.18 -0.04 3.68 3.85 2wcvH1 PRO 98 HD3 0.00 0.12 0.15 -0.04 3.65 3.87 2wcvH1 CYS 99 H 0.01 0.03 0.13 -0.55 8.50 8.12 2wcvH1 CYS 99 HA 0.02 0.19 0.48 -0.75 4.58 4.51 2wcvH1 CYS 99 HB2 0.01 0.04 -0.11 -0.04 2.97 2.87 2wcvH1 CYS 99 HB3 0.02 -0.12 0.08 -0.04 2.97 2.90 2wcvH1 PRO 100 HA 0.02 0.04 0.50 -0.51 4.44 4.49 2wcvH1 PRO 100 HB2 0.03 0.06 0.03 -0.04 2.28 2.37 2wcvH1 PRO 100 HB3 0.02 -0.02 0.14 -0.04 2.02 2.13 2wcvH1 PRO 100 HG2 0.04 0.04 0.08 -0.04 2.03 2.14 2wcvH1 PRO 100 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2wcvH1 PRO 100 HD2 0.03 0.06 0.15 -0.04 3.68 3.88 2wcvH1 PRO 100 HD3 0.02 0.23 0.24 -0.04 3.65 4.10 2wcvH1 ASP 101 H 0.02 0.05 0.13 -0.55 8.40 8.06 2wcvH1 ASP 101 HA 0.02 0.06 0.44 -0.75 4.63 4.39 2wcvH1 ASP 101 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 2wcvH1 ASP 101 HB3 0.01 0.04 0.00 -0.04 2.70 2.72 2wcvH1 ILE 102 H 0.02 0.12 0.17 -0.55 8.25 8.01 2wcvH1 ILE 102 HA 0.04 0.30 0.85 -0.75 4.18 4.62 2wcvH1 ILE 102 HB 0.03 -0.08 0.01 -0.04 1.89 1.81 2wcvH1 ILE 102 HG12 0.06 0.07 -0.18 -0.04 1.49 1.39 2wcvH1 ILE 102 HG13 0.04 0.08 -0.22 -0.04 1.21 1.06 2wcvH1 ILE 102 HG23 0.06 -0.02 -0.27 -0.04 0.93 0.66 2wcvH1 ILE 102 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.79 2wcvH1 ILE 103 H 0.05 0.56 0.24 -0.55 8.25 8.54 2wcvH1 ILE 103 HA 0.02 0.13 0.93 -0.75 4.18 4.51 2wcvH1 ILE 103 HB 0.03 0.01 -0.11 -0.04 1.89 1.78 2wcvH1 ILE 103 HG12 0.01 -0.04 0.10 -0.04 1.49 1.53 2wcvH1 ILE 103 HG13 0.02 -0.01 -0.02 -0.04 1.21 1.16 2wcvH1 ILE 103 HG23 0.04 0.05 -0.03 -0.04 0.93 0.96 2wcvH1 ILE 103 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2wcvH1 ARG 104 H 0.01 0.15 0.12 -0.55 8.46 8.19 2wcvH1 ARG 104 HA 0.05 0.35 0.95 -0.75 4.34 4.94 2wcvH1 ARG 104 HB2 -0.03 -0.03 -0.02 -0.04 1.90 1.78 2wcvH1 ARG 104 HB3 -0.04 -0.04 -0.28 -0.04 1.80 1.40 2wcvH1 ARG 104 HG2 -0.01 -0.02 -0.44 -0.04 1.67 1.15 2wcvH1 ARG 104 HG3 -0.01 -0.03 -0.33 -0.04 1.67 1.26 2wcvH1 ARG 104 HD2 -0.06 -0.02 -0.10 -0.04 3.22 2.99 2wcvH1 ARG 104 HD3 -0.11 0.04 -0.22 -0.04 3.22 2.89 2wcvH1 ILE 105 H 0.08 0.60 0.35 -0.55 8.25 8.72 2wcvH1 ILE 105 HA 0.02 0.16 0.82 -0.75 4.18 4.42 2wcvH1 ILE 105 HB 0.06 -0.09 0.06 -0.04 1.89 1.87 2wcvH1 ILE 105 HG12 0.19 0.12 -0.02 -0.04 1.49 1.73 2wcvH1 ILE 105 HG13 0.19 -0.01 -0.22 -0.04 1.21 1.12 2wcvH1 ILE 105 HG23 0.05 0.03 -0.21 -0.04 0.93 0.76 2wcvH1 ILE 105 HD13 0.05 -0.01 -0.27 -0.04 0.88 0.61 2wcvH1 ASN 106 H 0.01 0.15 0.13 -0.55 8.53 8.27 2wcvH1 ASN 106 HA -0.11 0.12 0.41 -0.75 4.76 4.44 2wcvH1 ASN 106 HB2 -0.21 0.01 0.14 -0.04 2.88 2.78 2wcvH1 ASN 106 HB3 -0.04 0.11 0.14 -0.04 2.79 2.96 2wcvH1 ASN 106 HD21 0.15 0.06 0.03 -0.04 7.03 7.23 2wcvH1 ASN 106 HD22 0.06 0.10 0.07 -0.04 7.74 7.93 2wcvH1 ARG 107 H -0.29 0.22 0.16 -0.55 8.46 8.00 2wcvH1 ARG 107 HA -0.24 0.10 0.41 -0.75 4.34 3.85 2wcvH1 ARG 107 HB2 -0.20 0.10 0.15 -0.04 1.90 1.91 2wcvH1 ARG 107 HB3 -0.58 -0.05 0.14 -0.04 1.80 1.27 2wcvH1 ARG 107 HG2 -0.37 0.02 -0.23 -0.04 1.67 1.06 2wcvH1 ARG 107 HG3 -0.32 0.00 0.03 -0.04 1.67 1.34 2wcvH1 ARG 107 HD2 0.00 -0.01 0.03 -0.04 3.22 3.19 2wcvH1 ARG 107 HD3 -0.05 -0.01 -0.00 -0.04 3.22 3.13 2wcvH1 PHE 108 H -0.68 0.07 -0.15 -0.55 8.34 7.02 2wcvH1 PHE 108 HA 0.16 0.13 0.39 -0.75 4.62 4.54 2wcvH1 PHE 108 HB2 0.06 -0.02 0.02 -0.04 3.15 3.17 2wcvH1 PHE 108 HB3 0.10 0.10 0.01 -0.04 3.06 3.23 2wcvH1 PHE 108 HD2 0.11 0.03 -0.00 -0.04 7.28 7.37 2wcvH1 PHE 108 HE2 0.07 0.04 0.01 -0.04 7.38 7.45 2wcvH1 PHE 108 HZ 0.05 0.03 0.02 -0.04 7.32 7.38 2wcvH1 ALA 109 H 0.15 0.05 -0.19 -0.55 8.40 7.86 2wcvH1 ALA 109 HA 0.13 0.09 0.36 -0.75 4.34 4.16 2wcvH1 ALA 109 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 2wcvH1 PHE 110 H 0.14 0.40 -0.44 -0.55 8.34 7.88 2wcvH1 PHE 110 HA 0.04 0.06 0.27 -0.75 4.62 4.23 2wcvH1 PHE 110 HB2 -0.06 0.06 -0.09 -0.04 3.15 3.03 2wcvH1 PHE 110 HB3 -0.18 0.10 0.05 -0.04 3.06 2.99 2wcvH1 PHE 110 HD2 0.15 0.06 -0.36 -0.04 7.28 7.09 2wcvH1 PHE 110 HE2 -0.16 0.10 -0.24 -0.04 7.38 7.04 2wcvH1 PHE 110 HZ -0.11 -0.03 -0.36 -0.04 7.32 6.79 2wcvH1 TYR 111 H 0.10 0.45 -0.10 -0.55 8.29 8.19 2wcvH1 TYR 111 HA 0.29 -0.00 0.35 -0.75 4.56 4.43 2wcvH1 TYR 111 HB2 0.18 0.11 0.18 -0.04 3.06 3.48 2wcvH1 TYR 111 HB3 0.10 0.03 -0.01 -0.04 2.98 3.06 2wcvH1 TYR 111 HD2 0.22 -0.02 -0.04 -0.04 7.15 7.26 2wcvH1 TYR 111 HE2 -0.05 -0.06 -0.05 -0.04 6.85 6.65 2wcvH1 GLU 112 H 0.22 0.52 -0.22 -0.55 8.60 8.57 2wcvH1 GLU 112 HA 0.11 0.02 0.33 -0.75 4.29 3.99 2wcvH1 GLU 112 HB2 0.13 0.00 0.10 -0.04 2.09 2.28 2wcvH1 GLU 112 HB3 0.07 0.11 0.06 -0.04 1.99 2.20 2wcvH1 GLU 112 HG2 0.05 0.03 -0.04 -0.04 2.34 2.34 2wcvH1 GLU 112 HG3 0.07 -0.02 0.02 -0.04 2.34 2.37 2wcvH1 ARG 113 H 0.01 0.48 -0.23 -0.55 8.46 8.17 2wcvH1 ARG 113 HA -0.02 0.03 0.41 -0.75 4.34 4.00 2wcvH1 ARG 113 HB2 -0.28 0.12 0.09 -0.04 1.90 1.79 2wcvH1 ARG 113 HB3 -0.15 -0.03 -0.08 -0.04 1.80 1.49 2wcvH1 ARG 113 HG2 -0.03 0.07 -0.01 -0.04 1.67 1.65 2wcvH1 ARG 113 HG3 -0.11 -0.06 -0.08 -0.04 1.67 1.38 2wcvH1 ARG 113 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 2wcvH1 ARG 113 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2wcvH1 ALA 114 H 0.01 0.46 -0.20 -0.55 8.40 8.13 2wcvH1 ALA 114 HA 0.01 -0.03 0.31 -0.75 4.34 3.88 2wcvH1 ALA 114 HB3 0.30 -0.00 0.03 -0.04 1.41 1.69 2wcvH1 GLN 115 H 0.07 0.43 -0.28 -0.55 8.47 8.15 2wcvH1 GLN 115 HA 0.03 0.14 0.38 -0.75 4.36 4.16 2wcvH1 GLN 115 HB2 0.03 0.05 0.07 -0.04 2.15 2.27 2wcvH1 GLN 115 HB3 0.02 -0.01 0.12 -0.04 2.02 2.12 2wcvH1 GLN 115 HG2 0.04 -0.00 0.08 -0.04 2.40 2.48 2wcvH1 GLN 115 HG3 0.09 0.23 0.02 -0.04 2.39 2.68 2wcvH1 GLN 115 HE21 0.01 -0.11 0.00 -0.04 6.97 6.84 2wcvH1 GLN 115 HE22 0.01 0.16 0.06 -0.04 7.69 7.88 2wcvH1 LYS 116 H 0.02 0.29 -0.40 -0.55 8.42 7.78 2wcvH1 LYS 116 HA 0.00 0.17 0.81 -0.75 4.32 4.55 2wcvH1 LYS 116 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 2wcvH1 LYS 116 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 2wcvH1 LYS 116 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.30 2wcvH1 LYS 116 HG3 0.02 0.08 -0.06 -0.04 1.46 1.45 2wcvH1 LYS 116 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2wcvH1 LYS 116 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2wcvH1 LYS 116 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2wcvH1 LYS 116 HE3 0.02 0.07 -0.02 -0.04 2.99 3.02 2wcvH1 ALA 117 H 0.02 0.26 -0.37 -0.55 8.40 7.76 2wcvH1 ALA 117 HA 0.05 0.02 0.51 -0.75 4.34 4.16 2wcvH1 ALA 117 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 2wcvH1 PHE 118 H 0.19 0.63 0.40 -0.55 8.34 9.01 2wcvH1 PHE 118 HA -0.01 0.05 0.51 -0.75 4.62 4.43 2wcvH1 PHE 118 HB2 0.02 -0.09 0.23 -0.04 3.15 3.26 2wcvH1 PHE 118 HB3 0.00 0.01 0.15 -0.04 3.06 3.18 2wcvH1 PHE 118 HD2 0.00 -0.03 -0.12 -0.04 7.28 7.09 2wcvH1 PHE 118 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.28 2wcvH1 PHE 118 HZ 0.02 -0.01 -0.11 -0.04 7.32 7.18 2wcvH1 ALA 119 H 0.12 0.24 0.17 -0.55 8.40 8.38 2wcvH1 ALA 119 HA -0.01 0.23 0.54 -0.75 4.34 4.34 2wcvH1 ALA 119 HB3 0.08 -0.01 -0.14 -0.04 1.41 1.31 2wcvH1 ILE 120 H -0.06 0.77 0.28 -0.55 8.25 8.69 2wcvH1 ILE 120 HA -0.11 0.14 1.07 -0.75 4.18 4.52 2wcvH1 ILE 120 HB -0.03 0.08 0.06 -0.04 1.89 1.97 2wcvH1 ILE 120 HG12 0.07 -0.07 -0.05 -0.04 1.49 1.39 2wcvH1 ILE 120 HG13 0.02 0.01 -0.48 -0.04 1.21 0.71 2wcvH1 ILE 120 HG23 0.09 -0.06 -0.20 -0.04 0.93 0.73 2wcvH1 ILE 120 HD13 0.14 0.05 -0.09 -0.04 0.88 0.95 2wcvH1 VAL 121 H -0.31 0.98 0.38 -0.55 8.24 8.74 2wcvH1 VAL 121 HA -0.12 0.27 1.06 -0.75 4.13 4.57 2wcvH1 VAL 121 HB -0.65 -0.02 0.23 -0.04 2.12 1.64 2wcvH1 VAL 121 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 2wcvH1 VAL 121 HG23 -0.39 -0.00 -0.13 -0.04 0.95 0.39 2wcvH1 ILE 122 H -0.04 0.46 0.22 -0.55 8.25 8.34 2wcvH1 ILE 122 HA 0.02 0.07 0.82 -0.75 4.18 4.34 2wcvH1 ILE 122 HB 0.05 -0.05 -0.04 -0.04 1.89 1.82 2wcvH1 ILE 122 HG12 0.04 0.02 -0.24 -0.04 1.49 1.28 2wcvH1 ILE 122 HG13 0.06 0.08 -0.20 -0.04 1.21 1.12 2wcvH1 ILE 122 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 2wcvH1 ILE 122 HD13 0.11 -0.00 -0.03 -0.04 0.88 0.92 2wcvH1 THR 123 H 0.02 0.52 0.13 -0.55 8.28 8.40 2wcvH1 THR 123 HA 0.02 0.18 0.57 -0.75 4.39 4.40 2wcvH1 THR 123 HB 0.02 0.22 0.01 -0.04 4.32 4.53 2wcvH1 THR 123 HG23 0.07 0.03 -0.23 -0.04 1.22 1.04 2wcvH1 GLY 124 H 0.01 0.88 0.29 -0.55 8.43 9.07 2wcvH1 GLY 124 HA2 -0.02 0.13 0.77 -0.51 4.01 4.37 2wcvH1 GLY 124 HA3 -0.00 0.25 0.39 -0.51 4.01 4.14 2wcvH1 GLU 125 H 0.01 0.09 -0.18 -0.55 8.60 7.96 2wcvH1 GLU 125 HA 0.03 -0.01 0.52 -0.75 4.29 4.08 2wcvH1 GLU 125 HB2 0.05 -0.16 0.23 -0.04 2.09 2.17 2wcvH1 GLU 125 HB3 0.04 -0.02 0.22 -0.04 1.99 2.19 2wcvH1 GLU 125 HG2 0.18 0.15 0.05 -0.04 2.34 2.68 2wcvH1 GLU 125 HG3 0.09 0.02 -0.08 -0.04 2.34 2.32 2wcvH1 ARG 126 H 0.03 0.12 0.31 -0.55 8.46 8.36 2wcvH1 ARG 126 HA -0.00 0.13 0.65 -0.75 4.34 4.36 2wcvH1 ARG 126 HB2 0.05 -0.05 0.09 -0.04 1.90 1.95 2wcvH1 ARG 126 HB3 0.10 0.00 0.10 -0.04 1.80 1.96 2wcvH1 ARG 126 HG2 0.01 0.18 0.18 -0.04 1.67 1.99 2wcvH1 ARG 126 HG3 0.03 -0.01 0.07 -0.04 1.67 1.71 2wcvH1 ARG 126 HD2 0.02 -0.06 0.02 -0.04 3.22 3.17 2wcvH1 ARG 126 HD3 -0.05 0.08 -0.11 -0.04 3.22 3.10 2wcvH1 ALA 127 H 0.05 -0.04 -0.02 -0.55 8.40 7.85 2wcvH1 ALA 127 HA 0.04 0.07 0.46 -0.75 4.34 4.15 2wcvH1 ALA 127 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 2wcvH1 LYS 128 H 0.01 0.10 0.20 -0.55 8.42 8.17 2wcvH1 LYS 128 HA -0.09 0.07 0.54 -0.75 4.32 4.09 2wcvH1 LYS 128 HB2 -0.09 0.06 0.17 -0.04 1.87 1.96 2wcvH1 LYS 128 HB3 -0.01 0.00 0.12 -0.04 1.79 1.86 2wcvH1 LYS 128 HG2 -1.13 -0.01 0.01 -0.04 1.46 0.29 2wcvH1 LYS 128 HG3 -0.44 -0.03 0.11 -0.04 1.46 1.06 2wcvH1 LYS 128 HD2 -0.06 0.03 0.05 -0.04 1.69 1.67 2wcvH1 LYS 128 HD3 -0.24 -0.00 0.04 -0.04 1.68 1.43 2wcvH1 LYS 128 HE2 -0.23 0.02 0.03 -0.04 2.99 2.77 2wcvH1 LYS 128 HE3 -0.14 -0.01 0.06 -0.04 2.99 2.85 2wcvH1 TYR 129 H -0.38 0.13 0.17 -0.55 8.29 7.66 2wcvH1 TYR 129 HA -0.08 -0.01 0.37 -0.75 4.56 4.09 2wcvH1 TYR 129 HB2 -0.06 0.11 0.04 -0.04 3.06 3.11 2wcvH1 TYR 129 HB3 -0.09 0.14 0.21 -0.04 2.98 3.19 2wcvH1 TYR 129 HD2 -0.09 0.01 -0.14 -0.04 7.15 6.90 2wcvH1 TYR 129 HE2 -0.07 0.06 -0.03 -0.04 6.85 6.78 2wcvH1 GLY 130 H 0.03 0.11 -0.18 -0.55 8.43 7.85 2wcvH1 GLY 130 HA2 0.08 0.19 0.57 -0.51 4.01 4.34 2wcvH1 GLY 130 HA3 0.13 -0.04 0.21 -0.51 4.01 3.80 2wcvH1 ASN 131 H -0.05 -0.05 -0.40 -0.55 8.53 7.49 2wcvH1 ASN 131 HA -0.07 0.20 0.73 -0.75 4.76 4.87 2wcvH1 ASN 131 HB2 -0.64 -0.03 0.01 -0.04 2.88 2.18 2wcvH1 ASN 131 HB3 -0.51 0.12 -0.02 -0.04 2.79 2.33 2wcvH1 ASN 131 HD21 0.09 -0.00 0.02 -0.04 7.03 7.09 2wcvH1 ASN 131 HD22 -0.20 0.04 0.03 -0.04 7.74 7.56 2wcvH1 ILE 132 H 0.08 0.48 0.28 -0.55 8.25 8.55 2wcvH1 ILE 132 HA 0.24 0.22 0.78 -0.75 4.18 4.65 2wcvH1 ILE 132 HB 0.19 -0.00 -0.25 -0.04 1.89 1.78 2wcvH1 ILE 132 HG12 0.09 0.10 -0.23 -0.04 1.49 1.41 2wcvH1 ILE 132 HG13 0.14 -0.00 -0.09 -0.04 1.21 1.22 2wcvH1 ILE 132 HG23 -0.08 0.02 -0.01 -0.04 0.93 0.82 2wcvH1 ILE 132 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.79 2wcvH1 LEU 133 H 0.21 0.82 0.40 -0.55 8.37 9.26 2wcvH1 LEU 133 HA 0.07 0.20 1.08 -0.75 4.35 4.94 2wcvH1 LEU 133 HB2 -0.19 -0.08 -0.03 -0.04 1.64 1.29 2wcvH1 LEU 133 HB3 0.00 -0.04 0.14 -0.04 1.64 1.71 2wcvH1 LEU 133 HG -0.02 0.06 -0.10 -0.04 1.64 1.54 2wcvH1 LEU 133 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.53 2wcvH1 LEU 133 HD23 0.02 0.01 -0.44 -0.04 0.89 0.43 2wcvH1 LEU 134 H 0.09 0.64 0.41 -0.55 8.37 8.96 2wcvH1 LEU 134 HA 0.11 0.40 1.10 -0.75 4.35 5.20 2wcvH1 LEU 134 HB2 0.05 -0.03 0.13 -0.04 1.64 1.75 2wcvH1 LEU 134 HB3 0.15 0.05 -0.07 -0.04 1.64 1.73 2wcvH1 LEU 134 HG 0.04 0.08 0.01 -0.04 1.64 1.73 2wcvH1 LEU 134 HD13 -0.00 -0.04 -0.29 -0.04 0.93 0.56 2wcvH1 LEU 134 HD23 -0.20 -0.00 -0.07 -0.04 0.89 0.58 2wcvH1 LYS 135 H 0.17 0.47 0.36 -0.55 8.42 8.85 2wcvH1 LYS 135 HA 0.14 0.30 0.99 -0.75 4.32 5.01 2wcvH1 LYS 135 HB2 0.07 0.00 -0.10 -0.04 1.87 1.80 2wcvH1 LYS 135 HB3 0.09 -0.09 0.10 -0.04 1.79 1.84 2wcvH1 LYS 135 HG2 0.04 -0.05 -0.15 -0.04 1.46 1.26 2wcvH1 LYS 135 HG3 0.04 0.16 -0.20 -0.04 1.46 1.42 2wcvH1 LYS 135 HD2 0.03 0.01 -0.15 -0.04 1.69 1.54 2wcvH1 LYS 135 HD3 0.04 -0.04 -0.30 -0.04 1.68 1.34 2wcvH1 LYS 135 HE2 -0.00 -0.07 -0.11 -0.04 2.99 2.77 2wcvH1 LYS 135 HE3 -0.04 -0.09 -0.06 -0.04 2.99 2.75 2wcvH1 LYS 136 H 0.09 0.68 0.24 -0.55 8.42 8.88 2wcvH1 LYS 136 HA -0.36 0.26 0.71 -0.75 4.32 4.17 2wcvH1 LYS 136 HB2 -0.26 -0.03 0.06 -0.04 1.87 1.59 2wcvH1 LYS 136 HB3 -0.15 0.12 0.14 -0.04 1.79 1.86 2wcvH1 LYS 136 HG2 -0.34 0.10 -0.12 -0.04 1.46 1.07 2wcvH1 LYS 136 HG3 -1.10 0.02 0.05 -0.04 1.46 0.39 2wcvH1 LYS 136 HD2 -0.32 -0.05 -0.08 -0.04 1.69 1.21 2wcvH1 LYS 136 HD3 -0.21 0.01 -0.40 -0.04 1.68 1.04 2wcvH1 LYS 136 HE2 -0.22 -0.12 -0.01 -0.04 2.99 2.60 2wcvH1 LYS 136 HE3 -0.38 -0.12 0.04 -0.04 2.99 2.49 2wcvH1 GLY 137 H -0.22 0.64 -0.02 -0.55 8.43 8.28 2wcvH1 GLY 137 HA2 0.17 0.05 0.79 -0.51 4.01 4.51 2wcvH1 GLY 137 HA3 -0.03 0.07 -0.01 -0.51 4.01 3.53 2wcvH1 VAL 138 H -0.16 0.14 0.04 -0.55 8.24 7.72 2wcvH1 VAL 138 HA -0.19 0.13 0.74 -0.75 4.13 4.07 2wcvH1 VAL 138 HB -0.12 -0.01 0.12 -0.04 2.12 2.07 2wcvH1 VAL 138 HG13 -0.11 0.04 -0.11 -0.04 0.97 0.74 2wcvH1 VAL 138 HG23 -0.52 -0.02 -0.01 -0.04 0.95 0.35 2wcvH1 THR 139 H -0.11 0.19 0.10 -0.55 8.28 7.91 2wcvH1 THR 139 HA -0.08 0.07 0.38 -0.75 4.39 4.00 2wcvH1 THR 139 HB -0.06 -0.02 0.17 -0.04 4.32 4.36 2wcvH1 THR 139 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.04 2wcvH1 PRO 140 HA -0.03 0.09 0.27 -0.51 4.44 4.25 2wcvH1 PRO 140 HB2 -0.02 -0.00 0.08 -0.04 2.28 2.29 2wcvH1 PRO 140 HB3 -0.02 0.03 0.08 -0.04 2.02 2.06 2wcvH1 PRO 140 HG2 -0.02 0.04 0.06 -0.04 2.03 2.06 2wcvH1 PRO 140 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2wcvH1 PRO 140 HD2 -0.04 0.08 0.18 -0.04 3.68 3.85 2wcvH1 PRO 140 HD3 -0.04 0.22 0.23 -0.04 3.65 4.02