============================================================================= 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 28.785 -18.384 42.334 -99.200 -91.000 PHE 28 1.000 20.238 -4.354 50.290 -99.200 -91.000 HIS 32 0.900 10.311 8.168 45.861 -99.200 -91.000 PHE 33 1.000 12.204 -1.557 42.430 -99.200 -91.000 HIS 36 0.900 5.497 -4.492 49.476 -99.200 -91.000 PHE 61 1.000 25.492 -10.128 48.961 -99.200 -91.000 TYR 66 0.840 32.407 -18.168 39.259 -99.200 -91.000 TYR 89 0.840 23.193 4.053 46.836 -99.200 -91.000 PHE 108 1.000 9.933 0.528 30.805 -99.200 -91.000 PHE 110 1.000 17.326 -2.183 39.112 -99.200 -91.000 TYR 111 0.840 10.581 -0.886 37.036 -99.200 -91.000 PHE 118 1.000 16.682 -15.848 48.449 -99.200 -91.000 TYR 129 0.840 16.231 7.416 37.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wcvG1 MET 1 HA 0.01 0.01 0.15 -0.75 4.52 3.93 2wcvG1 MET 1 HB2 0.01 -0.00 0.13 -0.04 2.15 2.24 2wcvG1 MET 1 HB3 0.01 -0.01 0.08 -0.04 2.03 2.07 2wcvG1 MET 1 HG2 0.01 -0.05 -0.02 -0.04 2.63 2.52 2wcvG1 MET 1 HG3 0.01 -0.00 -0.29 -0.04 2.56 2.23 2wcvG1 MET 1 HE3 0.00 0.01 -0.06 -0.04 2.10 2.02 2wcvG1 LEU 2 H 0.01 0.27 0.11 -0.55 8.37 8.21 2wcvG1 LEU 2 HA 0.01 0.12 0.73 -0.75 4.35 4.46 2wcvG1 LEU 2 HB2 0.01 0.01 -0.05 -0.04 1.64 1.57 2wcvG1 LEU 2 HB3 0.01 -0.03 0.16 -0.04 1.64 1.74 2wcvG1 LEU 2 HG 0.01 0.01 -0.53 -0.04 1.64 1.09 2wcvG1 LEU 2 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2wcvG1 LEU 2 HD23 0.01 0.01 0.07 -0.04 0.89 0.94 2wcvG1 LYS 3 H 0.01 0.12 0.18 -0.55 8.42 8.17 2wcvG1 LYS 3 HA 0.00 0.13 0.66 -0.75 4.32 4.37 2wcvG1 LYS 3 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 2wcvG1 LYS 3 HB3 0.00 -0.00 0.07 -0.04 1.79 1.82 2wcvG1 LYS 3 HG2 0.00 0.04 -0.03 -0.04 1.46 1.44 2wcvG1 LYS 3 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 2wcvG1 LYS 3 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2wcvG1 LYS 3 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 2wcvG1 LYS 3 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2wcvG1 LYS 3 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 2wcvG1 THR 4 H 0.00 0.13 0.06 -0.55 8.28 7.92 2wcvG1 THR 4 HA 0.00 0.00 0.36 -0.75 4.39 4.00 2wcvG1 THR 4 HB 0.00 0.01 0.03 -0.04 4.32 4.32 2wcvG1 THR 4 HG23 0.00 -0.04 -0.24 -0.04 1.22 0.90 2wcvG1 ILE 5 H 0.01 0.48 -0.48 -0.55 8.25 7.70 2wcvG1 ILE 5 HA 0.01 0.10 0.52 -0.75 4.18 4.05 2wcvG1 ILE 5 HB 0.01 -0.05 -0.07 -0.04 1.89 1.74 2wcvG1 ILE 5 HG12 0.01 0.04 -0.04 -0.04 1.49 1.46 2wcvG1 ILE 5 HG13 0.01 0.01 0.01 -0.04 1.21 1.21 2wcvG1 ILE 5 HG23 0.02 0.04 -0.14 -0.04 0.93 0.81 2wcvG1 ILE 5 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.81 2wcvG1 SER 6 H 0.01 0.21 0.16 -0.55 8.46 8.30 2wcvG1 SER 6 HA 0.00 0.10 0.38 -0.75 4.49 4.21 2wcvG1 SER 6 HB2 -0.01 0.13 0.19 -0.04 3.95 4.23 2wcvG1 SER 6 HB3 -0.00 0.06 0.19 -0.04 3.93 4.14 2wcvG1 PRO 7 HA 0.01 0.16 0.47 -0.51 4.44 4.57 2wcvG1 PRO 7 HB2 0.01 -0.00 0.07 -0.04 2.28 2.31 2wcvG1 PRO 7 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 2wcvG1 PRO 7 HG2 0.00 -0.03 0.00 -0.04 2.03 1.96 2wcvG1 PRO 7 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2wcvG1 PRO 7 HD2 -0.00 0.02 0.22 -0.04 3.68 3.88 2wcvG1 PRO 7 HD3 0.00 0.29 0.19 -0.04 3.65 4.09 2wcvG1 LEU 8 H 0.00 0.05 -0.56 -0.55 8.37 7.32 2wcvG1 LEU 8 HA 0.01 0.09 0.44 -0.75 4.35 4.13 2wcvG1 LEU 8 HB2 -0.01 0.04 -0.07 -0.04 1.64 1.56 2wcvG1 LEU 8 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.52 2wcvG1 LEU 8 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 2wcvG1 LEU 8 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.84 2wcvG1 LEU 8 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 2wcvG1 ILE 9 H 0.01 0.42 -0.42 -0.55 8.25 7.71 2wcvG1 ILE 9 HA 0.04 0.01 0.59 -0.75 4.18 4.06 2wcvG1 ILE 9 HB 0.03 0.13 0.04 -0.04 1.89 2.05 2wcvG1 ILE 9 HG12 0.03 -0.05 -0.17 -0.04 1.49 1.25 2wcvG1 ILE 9 HG13 0.01 -0.07 -0.07 -0.04 1.21 1.04 2wcvG1 ILE 9 HG23 0.05 0.02 -0.23 -0.04 0.93 0.73 2wcvG1 ILE 9 HD13 0.03 0.03 -0.18 -0.04 0.88 0.72 2wcvG1 SER 10 H 0.04 0.10 0.11 -0.55 8.46 8.16 2wcvG1 SER 10 HA 0.02 0.22 0.38 -0.75 4.49 4.36 2wcvG1 SER 10 HB2 0.02 0.02 0.14 -0.04 3.95 4.08 2wcvG1 SER 10 HB3 0.02 0.13 0.13 -0.04 3.93 4.17 2wcvG1 PRO 11 HA 0.02 0.14 0.42 -0.51 4.44 4.51 2wcvG1 PRO 11 HB2 0.02 -0.04 0.09 -0.04 2.28 2.31 2wcvG1 PRO 11 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2wcvG1 PRO 11 HG2 0.01 0.05 0.10 -0.04 2.03 2.16 2wcvG1 PRO 11 HG3 0.02 0.15 0.09 -0.04 2.03 2.25 2wcvG1 PRO 11 HD2 0.02 0.04 0.23 -0.04 3.68 3.92 2wcvG1 PRO 11 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 2wcvG1 GLU 12 H 0.02 0.13 -0.19 -0.55 8.60 8.02 2wcvG1 GLU 12 HA 0.03 0.11 0.41 -0.75 4.29 4.09 2wcvG1 GLU 12 HB2 0.02 0.03 0.08 -0.04 2.09 2.17 2wcvG1 GLU 12 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 2wcvG1 GLU 12 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 2wcvG1 GLU 12 HG3 0.02 0.01 -0.21 -0.04 2.34 2.12 2wcvG1 LEU 13 H 0.03 0.10 -0.33 -0.55 8.37 7.63 2wcvG1 LEU 13 HA 0.04 0.07 0.37 -0.75 4.35 4.07 2wcvG1 LEU 13 HB2 0.04 -0.04 0.03 -0.04 1.64 1.62 2wcvG1 LEU 13 HB3 0.05 0.11 0.03 -0.04 1.64 1.79 2wcvG1 LEU 13 HG 0.09 0.06 -0.28 -0.04 1.64 1.47 2wcvG1 LEU 13 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2wcvG1 LEU 13 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.92 2wcvG1 LEU 14 H 0.04 0.51 -0.30 -0.55 8.37 8.07 2wcvG1 LEU 14 HA 0.06 0.04 0.33 -0.75 4.35 4.03 2wcvG1 LEU 14 HB2 0.04 0.08 -0.05 -0.04 1.64 1.66 2wcvG1 LEU 14 HB3 0.03 0.11 0.08 -0.04 1.64 1.83 2wcvG1 LEU 14 HG 0.03 -0.01 -0.18 -0.04 1.64 1.43 2wcvG1 LEU 14 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 2wcvG1 LEU 14 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2wcvG1 LYS 15 H 0.04 0.46 -0.18 -0.55 8.42 8.18 2wcvG1 LYS 15 HA 0.04 0.03 0.35 -0.75 4.32 3.98 2wcvG1 LYS 15 HB2 0.04 0.00 0.10 -0.04 1.87 1.97 2wcvG1 LYS 15 HB3 0.05 0.11 0.16 -0.04 1.79 2.07 2wcvG1 LYS 15 HG2 0.08 0.02 -0.32 -0.04 1.46 1.20 2wcvG1 LYS 15 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.43 2wcvG1 LYS 15 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2wcvG1 LYS 15 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 2wcvG1 LYS 15 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 2wcvG1 LYS 15 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.95 2wcvG1 VAL 16 H 0.08 0.48 -0.24 -0.55 8.24 8.01 2wcvG1 VAL 16 HA 0.26 0.00 0.34 -0.75 4.13 3.98 2wcvG1 VAL 16 HB 0.10 0.06 0.11 -0.04 2.12 2.35 2wcvG1 VAL 16 HG13 0.32 -0.01 -0.24 -0.04 0.97 0.99 2wcvG1 VAL 16 HG23 0.10 0.03 -0.02 -0.04 0.95 1.01 2wcvG1 LEU 17 H 0.09 0.59 -0.19 -0.55 8.37 8.31 2wcvG1 LEU 17 HA 0.12 -0.02 0.37 -0.75 4.35 4.07 2wcvG1 LEU 17 HB2 0.10 0.10 0.11 -0.04 1.64 1.90 2wcvG1 LEU 17 HB3 0.18 -0.00 -0.04 -0.04 1.64 1.74 2wcvG1 LEU 17 HG 0.11 0.18 0.01 -0.04 1.64 1.90 2wcvG1 LEU 17 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.86 2wcvG1 LEU 17 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.92 2wcvG1 ALA 18 H 0.04 0.48 -0.18 -0.55 8.40 8.19 2wcvG1 ALA 18 HA -0.01 0.07 0.44 -0.75 4.34 4.08 2wcvG1 ALA 18 HB3 0.02 -0.02 0.08 -0.04 1.41 1.44 2wcvG1 GLU 19 H 0.01 0.41 -0.21 -0.55 8.60 8.26 2wcvG1 GLU 19 HA -0.02 -0.00 0.46 -0.75 4.29 3.97 2wcvG1 GLU 19 HB2 0.12 0.08 0.07 -0.04 2.09 2.32 2wcvG1 GLU 19 HB3 0.13 -0.10 0.00 -0.04 1.99 1.98 2wcvG1 GLU 19 HG2 0.06 -0.07 -0.00 -0.04 2.34 2.29 2wcvG1 GLU 19 HG3 0.08 0.28 0.02 -0.04 2.34 2.67 2wcvG1 MET 20 H -0.23 0.34 -0.28 -0.55 8.47 7.75 2wcvG1 MET 20 HA -0.76 -0.11 0.43 -0.75 4.52 3.33 2wcvG1 MET 20 HB2 -0.13 0.23 0.12 -0.04 2.15 2.32 2wcvG1 MET 20 HB3 -0.21 -0.03 -0.01 -0.04 2.03 1.74 2wcvG1 MET 20 HG2 -0.94 -0.12 -0.03 -0.04 2.63 1.50 2wcvG1 MET 20 HG3 -0.42 0.38 0.04 -0.04 2.56 2.52 2wcvG1 MET 20 HE3 0.15 -0.02 -0.31 -0.04 2.10 1.89 2wcvG1 GLY 21 H -0.23 -0.00 0.18 -0.55 8.43 7.84 2wcvG1 GLY 21 HA2 -0.10 0.27 0.88 -0.51 4.01 4.55 2wcvG1 GLY 21 HA3 -0.08 -0.02 0.34 -0.51 4.01 3.75 2wcvG1 HIS 22 H 0.02 0.10 0.11 -0.55 8.41 8.09 2wcvG1 HIS 22 HA -0.14 0.21 0.27 -0.75 4.63 4.21 2wcvG1 HIS 22 HB2 -0.14 0.01 0.03 -0.04 3.26 3.12 2wcvG1 HIS 22 HB3 -0.14 -0.03 0.15 -0.04 3.20 3.13 2wcvG1 HIS 22 HD2 -0.12 0.31 0.16 -0.04 6.97 7.27 2wcvG1 HIS 22 HE1 -1.75 -0.00 -0.01 -0.04 7.75 5.94 2wcvG1 GLY 23 H 0.05 0.72 0.34 -0.55 8.43 9.00 2wcvG1 GLY 23 HA2 -0.08 -0.05 0.34 -0.51 4.01 3.72 2wcvG1 GLY 23 HA3 -0.17 0.12 0.78 -0.51 4.01 4.23 2wcvG1 ASP 24 H -0.04 0.45 -0.22 -0.55 8.40 8.04 2wcvG1 ASP 24 HA 0.02 0.05 0.49 -0.75 4.63 4.44 2wcvG1 ASP 24 HB2 -0.13 0.19 0.20 -0.04 2.71 2.92 2wcvG1 ASP 24 HB3 -0.11 0.01 0.03 -0.04 2.70 2.58 2wcvG1 GLU 25 H 0.08 0.14 0.30 -0.55 8.60 8.58 2wcvG1 GLU 25 HA 0.11 0.39 1.15 -0.75 4.29 5.19 2wcvG1 GLU 25 HB2 0.03 -0.03 0.09 -0.04 2.09 2.13 2wcvG1 GLU 25 HB3 0.02 -0.03 -0.07 -0.04 1.99 1.87 2wcvG1 GLU 25 HG2 0.05 -0.01 -0.17 -0.04 2.34 2.18 2wcvG1 GLU 25 HG3 0.04 0.19 -0.15 -0.04 2.34 2.38 2wcvG1 ILE 26 H 0.07 0.71 0.40 -0.55 8.25 8.88 2wcvG1 ILE 26 HA -0.01 0.18 1.05 -0.75 4.18 4.65 2wcvG1 ILE 26 HB 0.06 0.03 -0.11 -0.04 1.89 1.82 2wcvG1 ILE 26 HG12 -0.53 -0.03 -0.27 -0.04 1.49 0.62 2wcvG1 ILE 26 HG13 -0.14 0.07 -0.06 -0.04 1.21 1.04 2wcvG1 ILE 26 HG23 -0.05 0.02 -0.02 -0.04 0.93 0.85 2wcvG1 ILE 26 HD13 -0.15 -0.01 -0.18 -0.04 0.88 0.50 2wcvG1 ILE 27 H -0.16 0.57 0.37 -0.55 8.25 8.48 2wcvG1 ILE 27 HA -0.03 0.34 1.33 -0.75 4.18 5.06 2wcvG1 ILE 27 HB -0.12 -0.03 0.14 -0.04 1.89 1.84 2wcvG1 ILE 27 HG12 -0.13 0.00 -0.18 -0.04 1.49 1.14 2wcvG1 ILE 27 HG13 -0.09 -0.02 -0.26 -0.04 1.21 0.81 2wcvG1 ILE 27 HG23 -0.11 -0.03 -0.35 -0.04 0.93 0.40 2wcvG1 ILE 27 HD13 -0.15 0.01 -0.11 -0.04 0.88 0.59 2wcvG1 PHE 28 H 0.16 0.74 0.37 -0.55 8.34 9.05 2wcvG1 PHE 28 HA -0.07 0.22 1.01 -0.75 4.62 5.03 2wcvG1 PHE 28 HB2 -0.11 0.01 0.27 -0.04 3.15 3.27 2wcvG1 PHE 28 HB3 -0.10 -0.07 0.12 -0.04 3.06 2.98 2wcvG1 PHE 28 HD2 -0.11 0.02 -0.03 -0.04 7.28 7.12 2wcvG1 PHE 28 HE2 -0.18 0.03 -0.12 -0.04 7.38 7.06 2wcvG1 PHE 28 HZ -0.15 0.05 -0.14 -0.04 7.32 7.04 2wcvG1 SER 29 H -0.05 0.65 0.25 -0.55 8.46 8.77 2wcvG1 SER 29 HA -0.11 0.05 0.84 -0.75 4.49 4.52 2wcvG1 SER 29 HB2 -0.23 -0.14 0.10 -0.04 3.95 3.64 2wcvG1 SER 29 HB3 -0.38 0.04 -0.07 -0.04 3.93 3.48 2wcvG1 ASP 30 H 0.02 -0.00 0.07 -0.55 8.40 7.94 2wcvG1 ASP 30 HA 0.05 0.06 0.60 -0.75 4.63 4.58 2wcvG1 ASP 30 HB2 0.08 0.32 0.07 -0.04 2.71 3.15 2wcvG1 ASP 30 HB3 0.08 -0.08 0.01 -0.04 2.70 2.67 2wcvG1 ALA 31 H -0.09 0.81 0.14 -0.55 8.40 8.72 2wcvG1 ALA 31 HA -0.05 0.18 0.38 -0.75 4.34 4.09 2wcvG1 ALA 31 HB3 -0.25 -0.02 0.05 -0.04 1.41 1.15 2wcvG1 HIS 32 H -0.03 -0.06 -0.53 -0.55 8.41 7.25 2wcvG1 HIS 32 HA 0.05 0.27 0.81 -0.75 4.63 5.01 2wcvG1 HIS 32 HB2 0.02 -0.10 -0.04 -0.04 3.26 3.10 2wcvG1 HIS 32 HB3 0.01 0.02 0.08 -0.04 3.20 3.28 2wcvG1 HIS 32 HD2 0.01 -0.04 -0.14 -0.04 6.97 6.75 2wcvG1 HIS 32 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2wcvG1 PHE 33 H 0.25 0.31 -0.17 -0.55 8.34 8.17 2wcvG1 PHE 33 HA 0.11 0.10 0.42 -0.75 4.62 4.50 2wcvG1 PHE 33 HB2 0.08 -0.19 0.10 -0.04 3.15 3.10 2wcvG1 PHE 33 HB3 0.06 0.05 0.03 -0.04 3.06 3.16 2wcvG1 PHE 33 HD2 0.12 -0.08 -0.13 -0.04 7.28 7.14 2wcvG1 PHE 33 HE2 0.29 0.04 -0.14 -0.04 7.38 7.53 2wcvG1 PHE 33 HZ 0.34 0.07 -0.14 -0.04 7.32 7.55 2wcvG1 PRO 34 HA -0.11 0.13 0.51 -0.51 4.44 4.45 2wcvG1 PRO 34 HB2 -0.30 0.01 0.15 -0.04 2.28 2.09 2wcvG1 PRO 34 HB3 -0.23 0.07 0.08 -0.04 2.02 1.90 2wcvG1 PRO 34 HG2 -0.90 0.05 -0.00 -0.04 2.03 1.14 2wcvG1 PRO 34 HG3 -0.68 0.04 0.05 -0.04 2.03 1.39 2wcvG1 PRO 34 HD2 -0.74 0.01 0.14 -0.04 3.68 3.05 2wcvG1 PRO 34 HD3 -0.18 0.21 0.16 -0.04 3.65 3.79 2wcvG1 ALA 35 H 0.04 0.60 -0.36 -0.55 8.40 8.13 2wcvG1 ALA 35 HA 0.15 0.08 0.22 -0.75 4.34 4.04 2wcvG1 ALA 35 HB3 0.02 0.01 -0.07 -0.04 1.41 1.32 2wcvG1 HIS 36 H 0.06 0.08 -0.20 -0.55 8.41 7.80 2wcvG1 HIS 36 HA -0.01 0.22 0.43 -0.75 4.63 4.51 2wcvG1 HIS 36 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.17 2wcvG1 HIS 36 HB3 -0.02 0.05 0.06 -0.04 3.20 3.25 2wcvG1 HIS 36 HD2 0.00 0.00 -0.01 -0.04 6.97 6.92 2wcvG1 HIS 36 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.66 2wcvG1 SER 37 H -0.03 0.26 -0.39 -0.55 8.46 7.75 2wcvG1 SER 37 HA -0.01 0.24 0.87 -0.75 4.49 4.84 2wcvG1 SER 37 HB2 -0.06 0.01 0.10 -0.04 3.95 3.96 2wcvG1 SER 37 HB3 -0.04 -0.06 -0.05 -0.04 3.93 3.74 2wcvG1 MET 38 H -0.03 0.24 -0.24 -0.55 8.47 7.89 2wcvG1 MET 38 HA -0.03 0.04 0.45 -0.75 4.52 4.22 2wcvG1 MET 38 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 2wcvG1 MET 38 HB3 0.04 0.16 -0.17 -0.04 2.03 2.01 2wcvG1 MET 38 HG2 0.19 -0.09 -0.20 -0.04 2.63 2.49 2wcvG1 MET 38 HG3 0.07 0.03 -0.28 -0.04 2.56 2.34 2wcvG1 MET 38 HE3 -0.36 -0.02 -0.13 -0.04 2.10 1.56 2wcvG1 GLY 39 H -0.01 0.08 -0.30 -0.55 8.43 7.66 2wcvG1 GLY 39 HA2 -0.01 -0.08 0.23 -0.51 4.01 3.64 2wcvG1 GLY 39 HA3 -0.01 0.26 0.87 -0.51 4.01 4.61 2wcvG1 PRO 40 HA -0.08 0.03 0.42 -0.51 4.44 4.30 2wcvG1 PRO 40 HB2 -0.07 -0.08 -0.36 -0.04 2.28 1.73 2wcvG1 PRO 40 HB3 -0.06 0.45 -0.11 -0.04 2.02 2.26 2wcvG1 PRO 40 HG2 -0.00 -0.14 -0.16 -0.04 2.03 1.68 2wcvG1 PRO 40 HG3 0.00 0.22 -0.09 -0.04 2.03 2.12 2wcvG1 PRO 40 HD2 0.00 -0.17 -0.63 -0.04 3.68 2.84 2wcvG1 PRO 40 HD3 -0.01 0.39 -0.09 -0.04 3.65 3.90 2wcvG1 GLN 41 H -0.14 0.18 0.17 -0.55 8.47 8.13 2wcvG1 GLN 41 HA -0.06 0.02 0.45 -0.75 4.36 4.02 2wcvG1 GLN 41 HB2 -0.07 -0.04 0.07 -0.04 2.15 2.07 2wcvG1 GLN 41 HB3 -0.12 0.02 0.17 -0.04 2.02 2.04 2wcvG1 GLN 41 HG2 -0.22 0.23 0.27 -0.04 2.40 2.64 2wcvG1 GLN 41 HG3 -0.10 -0.12 -0.14 -0.04 2.39 1.98 2wcvG1 GLN 41 HE21 -0.51 -0.06 0.01 -0.04 6.97 6.37 2wcvG1 GLN 41 HE22 -0.84 0.42 0.13 -0.04 7.69 7.36 2wcvG1 VAL 42 H -0.04 0.14 0.22 -0.55 8.24 8.01 2wcvG1 VAL 42 HA -0.10 0.34 1.07 -0.75 4.13 4.69 2wcvG1 VAL 42 HB -0.13 -0.06 0.05 -0.04 2.12 1.94 2wcvG1 VAL 42 HG13 -0.44 -0.04 -0.23 -0.04 0.97 0.22 2wcvG1 VAL 42 HG23 -0.21 0.03 -0.30 -0.04 0.95 0.44 2wcvG1 ILE 43 H -0.08 0.62 0.36 -0.55 8.25 8.61 2wcvG1 ILE 43 HA -0.00 0.13 0.90 -0.75 4.18 4.45 2wcvG1 ILE 43 HB -0.05 -0.01 0.07 -0.04 1.89 1.86 2wcvG1 ILE 43 HG12 -0.00 0.01 -0.11 -0.04 1.49 1.35 2wcvG1 ILE 43 HG13 -0.03 0.00 -0.47 -0.04 1.21 0.67 2wcvG1 ILE 43 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 2wcvG1 ILE 43 HD13 0.00 -0.01 -0.25 -0.04 0.88 0.59 2wcvG1 ARG 44 H 0.03 0.15 0.15 -0.55 8.46 8.23 2wcvG1 ARG 44 HA 0.02 0.09 0.69 -0.75 4.34 4.39 2wcvG1 ARG 44 HB2 0.04 0.02 0.12 -0.04 1.90 2.03 2wcvG1 ARG 44 HB3 0.04 -0.06 0.12 -0.04 1.80 1.86 2wcvG1 ARG 44 HG2 0.09 0.00 0.05 -0.04 1.67 1.77 2wcvG1 ARG 44 HG3 0.07 0.03 0.05 -0.04 1.67 1.77 2wcvG1 ARG 44 HD2 0.15 -0.02 -0.05 -0.04 3.22 3.26 2wcvG1 ARG 44 HD3 0.28 0.03 -0.02 -0.04 3.22 3.47 2wcvG1 ALA 45 H 0.03 0.74 0.26 -0.55 8.40 8.88 2wcvG1 ALA 45 HA 0.03 0.17 0.69 -0.75 4.34 4.47 2wcvG1 ALA 45 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.29 2wcvG1 ASP 46 H 0.02 0.08 -0.01 -0.55 8.40 7.94 2wcvG1 ASP 46 HA 0.01 0.05 0.27 -0.75 4.63 4.21 2wcvG1 ASP 46 HB2 0.02 0.03 0.05 -0.04 2.71 2.76 2wcvG1 ASP 46 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 2wcvG1 GLY 47 H 0.01 0.12 0.14 -0.55 8.43 8.15 2wcvG1 GLY 47 HA2 0.01 0.00 0.40 -0.51 4.01 3.90 2wcvG1 GLY 47 HA3 0.01 0.15 0.49 -0.51 4.01 4.14 2wcvG1 LEU 48 H 0.01 0.46 -0.58 -0.55 8.37 7.71 2wcvG1 LEU 48 HA 0.00 0.14 0.80 -0.75 4.35 4.55 2wcvG1 LEU 48 HB2 0.02 0.12 0.06 -0.04 1.64 1.79 2wcvG1 LEU 48 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 2wcvG1 LEU 48 HG 0.01 0.12 -0.10 -0.04 1.64 1.63 2wcvG1 LEU 48 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2wcvG1 LEU 48 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 2wcvG1 LEU 49 H -0.00 0.19 0.18 -0.55 8.37 8.18 2wcvG1 LEU 49 HA 0.02 0.06 0.65 -0.75 4.35 4.32 2wcvG1 LEU 49 HB2 -0.00 0.09 0.17 -0.04 1.64 1.85 2wcvG1 LEU 49 HB3 0.00 -0.16 0.04 -0.04 1.64 1.48 2wcvG1 LEU 49 HG 0.05 -0.06 0.06 -0.04 1.64 1.65 2wcvG1 LEU 49 HD13 0.02 0.04 -0.17 -0.04 0.93 0.78 2wcvG1 LEU 49 HD23 0.02 0.03 0.02 -0.04 0.89 0.93 2wcvG1 VAL 50 H 0.01 0.14 0.19 -0.55 8.24 8.03 2wcvG1 VAL 50 HA -0.10 0.15 0.40 -0.75 4.13 3.82 2wcvG1 VAL 50 HB -0.17 -0.08 0.14 -0.04 2.12 1.97 2wcvG1 VAL 50 HG13 -0.55 0.05 -0.10 -0.04 0.97 0.33 2wcvG1 VAL 50 HG23 0.07 0.05 -0.05 -0.04 0.95 0.98 2wcvG1 SER 51 H -0.12 0.02 -0.19 -0.55 8.46 7.62 2wcvG1 SER 51 HA -0.30 0.15 0.38 -0.75 4.49 3.97 2wcvG1 SER 51 HB2 -0.04 0.14 -0.01 -0.04 3.95 4.00 2wcvG1 SER 51 HB3 0.02 0.01 -0.08 -0.04 3.93 3.84 2wcvG1 ASP 52 H -0.08 0.08 -0.40 -0.55 8.40 7.45 2wcvG1 ASP 52 HA -0.06 0.10 0.43 -0.75 4.63 4.35 2wcvG1 ASP 52 HB2 -0.04 0.15 0.13 -0.04 2.71 2.91 2wcvG1 ASP 52 HB3 -0.03 0.06 0.03 -0.04 2.70 2.71 2wcvG1 LEU 53 H -0.15 0.32 -0.15 -0.55 8.37 7.84 2wcvG1 LEU 53 HA -0.11 0.07 0.43 -0.75 4.35 3.98 2wcvG1 LEU 53 HB2 -0.27 0.06 0.15 -0.04 1.64 1.54 2wcvG1 LEU 53 HB3 -0.39 0.03 -0.07 -0.04 1.64 1.17 2wcvG1 LEU 53 HG 0.20 -0.01 -0.07 -0.04 1.64 1.72 2wcvG1 LEU 53 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 2wcvG1 LEU 53 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.70 2wcvG1 LEU 54 H -0.38 0.57 -0.01 -0.55 8.37 7.99 2wcvG1 LEU 54 HA -0.45 0.05 0.35 -0.75 4.35 3.54 2wcvG1 LEU 54 HB2 -0.31 -0.04 0.13 -0.04 1.64 1.37 2wcvG1 LEU 54 HB3 -0.24 0.06 -0.12 -0.04 1.64 1.31 2wcvG1 LEU 54 HG -0.38 0.05 -0.03 -0.04 1.64 1.24 2wcvG1 LEU 54 HD13 -0.74 0.09 -0.02 -0.04 0.93 0.23 2wcvG1 LEU 54 HD23 -0.46 -0.01 -0.07 -0.04 0.89 0.31 2wcvG1 GLN 55 H -0.16 0.42 -0.23 -0.55 8.47 7.95 2wcvG1 GLN 55 HA -0.07 0.17 0.44 -0.75 4.36 4.14 2wcvG1 GLN 55 HB2 -0.06 -0.05 0.16 -0.04 2.15 2.16 2wcvG1 GLN 55 HB3 -0.07 0.06 0.17 -0.04 2.02 2.14 2wcvG1 GLN 55 HG2 -0.04 0.00 -0.24 -0.04 2.40 2.08 2wcvG1 GLN 55 HG3 -0.04 0.04 0.06 -0.04 2.39 2.41 2wcvG1 GLN 55 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 2wcvG1 GLN 55 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.66 2wcvG1 ALA 56 H -0.10 0.29 -0.34 -0.55 8.40 7.70 2wcvG1 ALA 56 HA -0.03 0.02 0.48 -0.75 4.34 4.06 2wcvG1 ALA 56 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 2wcvG1 ILE 57 H -0.12 0.52 -0.08 -0.55 8.25 8.01 2wcvG1 ILE 57 HA 0.01 0.12 0.74 -0.75 4.18 4.29 2wcvG1 ILE 57 HB 0.01 -0.03 0.01 -0.04 1.89 1.84 2wcvG1 ILE 57 HG12 -0.35 -0.12 -0.13 -0.04 1.49 0.85 2wcvG1 ILE 57 HG13 -0.28 0.31 0.13 -0.04 1.21 1.32 2wcvG1 ILE 57 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 2wcvG1 ILE 57 HD13 -0.25 0.03 -0.22 -0.04 0.88 0.40 2wcvG1 ILE 58 H -0.07 0.51 -0.10 -0.55 8.25 8.05 2wcvG1 ILE 58 HA 0.04 0.02 0.37 -0.75 4.18 3.85 2wcvG1 ILE 58 HB -0.06 0.26 0.18 -0.04 1.89 2.24 2wcvG1 ILE 58 HG12 -0.05 -0.11 0.05 -0.04 1.49 1.35 2wcvG1 ILE 58 HG13 -0.02 0.07 0.12 -0.04 1.21 1.34 2wcvG1 ILE 58 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.74 2wcvG1 ILE 58 HD13 0.05 -0.01 0.10 -0.04 0.88 0.98 2wcvG1 PRO 59 HA 0.02 0.08 0.43 -0.51 4.44 4.46 2wcvG1 PRO 59 HB2 0.01 -0.01 -0.00 -0.04 2.28 2.23 2wcvG1 PRO 59 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 2wcvG1 PRO 59 HG2 0.01 0.03 -0.04 -0.04 2.03 1.99 2wcvG1 PRO 59 HG3 -0.00 0.00 0.04 -0.04 2.03 2.03 2wcvG1 PRO 59 HD2 -0.01 0.03 -0.54 -0.04 3.68 3.12 2wcvG1 PRO 59 HD3 -0.01 0.16 0.04 -0.04 3.65 3.79 2wcvG1 LEU 60 H 0.06 0.33 -0.44 -0.55 8.37 7.76 2wcvG1 LEU 60 HA 0.03 0.13 0.74 -0.75 4.35 4.49 2wcvG1 LEU 60 HB2 0.10 0.06 0.01 -0.04 1.64 1.77 2wcvG1 LEU 60 HB3 0.05 -0.05 0.03 -0.04 1.64 1.63 2wcvG1 LEU 60 HG 0.03 0.03 -0.02 -0.04 1.64 1.65 2wcvG1 LEU 60 HD13 0.04 -0.04 0.00 -0.04 0.93 0.90 2wcvG1 LEU 60 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.76 2wcvG1 PHE 61 H 0.18 0.47 -0.00 -0.55 8.34 8.44 2wcvG1 PHE 61 HA -0.00 0.08 0.71 -0.75 4.62 4.66 2wcvG1 PHE 61 HB2 0.02 -0.03 -0.04 -0.04 3.15 3.06 2wcvG1 PHE 61 HB3 0.00 -0.02 -0.00 -0.04 3.06 3.00 2wcvG1 PHE 61 HD2 0.02 -0.02 -0.26 -0.04 7.28 6.98 2wcvG1 PHE 61 HE2 0.03 0.01 -0.26 -0.04 7.38 7.12 2wcvG1 PHE 61 HZ 0.03 0.02 -0.32 -0.04 7.32 7.00 2wcvG1 GLU 62 H -0.27 0.19 0.10 -0.55 8.60 8.07 2wcvG1 GLU 62 HA -0.02 0.11 0.54 -0.75 4.29 4.16 2wcvG1 GLU 62 HB2 -0.09 0.06 -0.01 -0.04 2.09 2.01 2wcvG1 GLU 62 HB3 -0.19 -0.05 -0.12 -0.04 1.99 1.59 2wcvG1 GLU 62 HG2 -0.09 0.24 -0.32 -0.04 2.34 2.14 2wcvG1 GLU 62 HG3 -0.08 -0.02 -0.34 -0.04 2.34 1.86 2wcvG1 LEU 63 H 0.05 0.17 0.16 -0.55 8.37 8.21 2wcvG1 LEU 63 HA 0.15 0.19 0.64 -0.75 4.35 4.57 2wcvG1 LEU 63 HB2 0.07 -0.02 0.12 -0.04 1.64 1.76 2wcvG1 LEU 63 HB3 0.10 0.03 0.05 -0.04 1.64 1.79 2wcvG1 LEU 63 HG 0.18 0.10 0.04 -0.04 1.64 1.92 2wcvG1 LEU 63 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 2wcvG1 LEU 63 HD23 0.26 -0.00 -0.01 -0.04 0.89 1.10 2wcvG1 ASP 64 H 0.11 0.53 0.17 -0.55 8.40 8.67 2wcvG1 ASP 64 HA 0.09 -0.14 0.35 -0.75 4.63 4.18 2wcvG1 ASP 64 HB2 0.11 0.14 -0.45 -0.04 2.71 2.48 2wcvG1 ASP 64 HB3 0.12 0.10 -0.06 -0.04 2.70 2.82 2wcvG1 SER 65 H 0.21 0.03 0.23 -0.55 8.46 8.39 2wcvG1 SER 65 HA 0.07 0.25 0.82 -0.75 4.49 4.87 2wcvG1 SER 65 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 2wcvG1 SER 65 HB3 0.05 0.10 0.05 -0.04 3.93 4.08 2wcvG1 TYR 66 H 0.44 -0.01 0.03 -0.55 8.29 8.20 2wcvG1 TYR 66 HA 0.05 0.15 0.63 -0.75 4.56 4.63 2wcvG1 TYR 66 HB2 0.15 -0.01 0.04 -0.04 3.06 3.20 2wcvG1 TYR 66 HB3 0.04 0.03 0.03 -0.04 2.98 3.04 2wcvG1 TYR 66 HD2 0.09 -0.09 0.02 -0.04 7.15 7.13 2wcvG1 TYR 66 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.82 2wcvG1 ALA 67 H 0.15 0.20 -0.32 -0.55 8.40 7.89 2wcvG1 ALA 67 HA 0.06 0.12 0.46 -0.75 4.34 4.23 2wcvG1 ALA 67 HB3 0.07 0.02 -0.14 -0.04 1.41 1.31 2wcvG1 PRO 68 HA 0.05 0.13 0.48 -0.51 4.44 4.60 2wcvG1 PRO 68 HB2 0.05 0.04 0.02 -0.04 2.28 2.35 2wcvG1 PRO 68 HB3 0.04 0.01 0.10 -0.04 2.02 2.12 2wcvG1 PRO 68 HG2 0.05 0.02 0.07 -0.04 2.03 2.13 2wcvG1 PRO 68 HG3 0.04 -0.00 0.05 -0.04 2.03 2.08 2wcvG1 PRO 68 HD2 0.05 0.08 0.16 -0.04 3.68 3.92 2wcvG1 PRO 68 HD3 0.04 0.11 0.11 -0.04 3.65 3.87 2wcvG1 PRO 69 HA 0.10 0.05 0.67 -0.51 4.44 4.75 2wcvG1 PRO 69 HB2 0.13 -0.04 0.22 -0.04 2.28 2.55 2wcvG1 PRO 69 HB3 0.11 0.05 0.24 -0.04 2.02 2.38 2wcvG1 PRO 69 HG2 0.07 -0.01 0.05 -0.04 2.03 2.10 2wcvG1 PRO 69 HG3 0.07 0.09 0.09 -0.04 2.03 2.24 2wcvG1 PRO 69 HD2 0.06 -0.01 0.28 -0.04 3.68 3.96 2wcvG1 PRO 69 HD3 0.07 0.45 0.33 -0.04 3.65 4.46 2wcvG1 LEU 70 H 0.07 0.16 -0.12 -0.55 8.37 7.93 2wcvG1 LEU 70 HA 0.09 0.43 1.15 -0.75 4.35 5.26 2wcvG1 LEU 70 HB2 0.06 0.07 0.04 -0.04 1.64 1.77 2wcvG1 LEU 70 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.57 2wcvG1 LEU 70 HG 0.07 -0.07 -0.32 -0.04 1.64 1.28 2wcvG1 LEU 70 HD13 0.05 0.03 -0.15 -0.04 0.93 0.81 2wcvG1 LEU 70 HD23 0.06 0.08 -0.02 -0.04 0.89 0.96 2wcvG1 VAL 71 H 0.12 0.57 0.29 -0.55 8.24 8.67 2wcvG1 VAL 71 HA 0.11 0.22 1.07 -0.75 4.13 4.77 2wcvG1 VAL 71 HB 0.14 -0.05 0.02 -0.04 2.12 2.18 2wcvG1 VAL 71 HG13 0.21 -0.01 -0.19 -0.04 0.97 0.93 2wcvG1 VAL 71 HG23 0.07 0.01 -0.31 -0.04 0.95 0.68 2wcvG1 MET 72 H 0.10 0.84 0.39 -0.55 8.47 9.25 2wcvG1 MET 72 HA 0.04 0.23 0.91 -0.75 4.52 4.95 2wcvG1 MET 72 HB2 0.01 -0.02 -0.06 -0.04 2.15 2.04 2wcvG1 MET 72 HB3 -0.05 -0.02 0.10 -0.04 2.03 2.03 2wcvG1 MET 72 HG2 0.10 0.21 0.13 -0.04 2.63 3.03 2wcvG1 MET 72 HG3 0.10 -0.08 -0.36 -0.04 2.56 2.18 2wcvG1 MET 72 HE3 -0.11 0.01 -0.10 -0.04 2.10 1.86 2wcvG1 MET 73 H -0.32 0.23 0.14 -0.55 8.47 7.97 2wcvG1 MET 73 HA -0.17 0.25 0.79 -0.75 4.52 4.62 2wcvG1 MET 73 HB2 -1.05 0.01 0.02 -0.04 2.15 1.09 2wcvG1 MET 73 HB3 -0.25 -0.10 0.14 -0.04 2.03 1.77 2wcvG1 MET 73 HG2 0.05 0.21 -0.19 -0.04 2.63 2.66 2wcvG1 MET 73 HG3 -0.23 -0.03 -0.03 -0.04 2.56 2.24 2wcvG1 MET 73 HE3 -0.37 0.01 0.01 -0.04 2.10 1.71 2wcvG1 ALA 74 H -0.05 0.56 0.15 -0.55 8.40 8.52 2wcvG1 ALA 74 HA -0.13 0.06 0.45 -0.75 4.34 3.97 2wcvG1 ALA 74 HB3 -0.06 -0.02 -0.13 -0.04 1.41 1.17 2wcvG1 ALA 75 H -0.31 0.09 0.11 -0.55 8.40 7.74 2wcvG1 ALA 75 HA -1.35 -0.00 0.37 -0.75 4.34 2.61 2wcvG1 ALA 75 HB3 -0.48 0.01 -0.05 -0.04 1.41 0.85 2wcvG1 VAL 76 H 0.08 0.04 0.14 -0.55 8.24 7.95 2wcvG1 VAL 76 HA -0.02 0.08 0.57 -0.75 4.13 4.00 2wcvG1 VAL 76 HB 0.01 0.01 0.14 -0.04 2.12 2.24 2wcvG1 VAL 76 HG13 0.05 -0.01 0.07 -0.04 0.97 1.04 2wcvG1 VAL 76 HG23 0.09 0.05 -0.13 -0.04 0.95 0.91 2wcvG1 GLU 77 H -0.00 0.09 0.15 -0.55 8.60 8.29 2wcvG1 GLU 77 HA -0.02 0.06 0.38 -0.75 4.29 3.96 2wcvG1 GLU 77 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 2wcvG1 GLU 77 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 2wcvG1 GLU 77 HG2 -0.01 0.04 0.08 -0.04 2.34 2.41 2wcvG1 GLU 77 HG3 0.01 -0.06 0.14 -0.04 2.34 2.39 2wcvG1 GLY 78 H -0.02 0.17 0.13 -0.55 8.43 8.16 2wcvG1 GLY 78 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.87 2wcvG1 GLY 78 HA3 0.00 0.17 0.84 -0.51 4.01 4.52 2wcvG1 ASP 79 H -0.01 0.40 -0.33 -0.55 8.40 7.90 2wcvG1 ASP 79 HA -0.00 0.12 0.58 -0.75 4.63 4.57 2wcvG1 ASP 79 HB2 -0.05 -0.02 0.02 -0.04 2.71 2.62 2wcvG1 ASP 79 HB3 0.05 -0.06 0.00 -0.04 2.70 2.65 2wcvG1 THR 80 H -0.04 0.18 0.10 -0.55 8.28 7.97 2wcvG1 THR 80 HA -0.11 0.13 0.87 -0.75 4.39 4.52 2wcvG1 THR 80 HB -0.04 -0.04 0.12 -0.04 4.32 4.32 2wcvG1 THR 80 HG23 -0.05 0.04 -0.08 -0.04 1.22 1.09 2wcvG1 LEU 81 H -0.18 0.12 0.08 -0.55 8.37 7.85 2wcvG1 LEU 81 HA -0.15 0.01 0.35 -0.75 4.35 3.81 2wcvG1 LEU 81 HB2 -0.12 0.01 0.04 -0.04 1.64 1.53 2wcvG1 LEU 81 HB3 -0.13 0.06 -0.02 -0.04 1.64 1.50 2wcvG1 LEU 81 HG -0.26 -0.05 0.10 -0.04 1.64 1.39 2wcvG1 LEU 81 HD13 -0.14 0.01 0.01 -0.04 0.93 0.76 2wcvG1 LEU 81 HD23 -0.43 0.01 0.01 -0.04 0.89 0.44 2wcvG1 ASP 82 H -0.05 0.16 0.18 -0.55 8.40 8.15 2wcvG1 ASP 82 HA -0.04 0.24 0.74 -0.75 4.63 4.82 2wcvG1 ASP 82 HB2 -0.01 0.08 0.17 -0.04 2.71 2.92 2wcvG1 ASP 82 HB3 -0.04 -0.01 0.25 -0.04 2.70 2.87 2wcvG1 PRO 83 HA -0.06 0.07 0.39 -0.51 4.44 4.32 2wcvG1 PRO 83 HB2 -0.03 0.05 -0.00 -0.04 2.28 2.26 2wcvG1 PRO 83 HB3 -0.04 0.09 0.10 -0.04 2.02 2.12 2wcvG1 PRO 83 HG2 -0.03 -0.04 0.10 -0.04 2.03 2.02 2wcvG1 PRO 83 HG3 -0.03 0.10 0.09 -0.04 2.03 2.16 2wcvG1 PRO 83 HD2 -0.03 0.07 0.33 -0.04 3.68 4.00 2wcvG1 PRO 83 HD3 -0.04 0.36 0.25 -0.04 3.65 4.18 2wcvG1 GLU 84 H -0.04 0.13 -0.22 -0.55 8.60 7.93 2wcvG1 GLU 84 HA -0.02 0.12 0.44 -0.75 4.29 4.08 2wcvG1 GLU 84 HB2 -0.01 0.05 0.07 -0.04 2.09 2.17 2wcvG1 GLU 84 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 2wcvG1 GLU 84 HG2 -0.01 0.05 0.00 -0.04 2.34 2.35 2wcvG1 GLU 84 HG3 -0.03 -0.14 -0.00 -0.04 2.34 2.13 2wcvG1 VAL 85 H -0.09 0.25 -0.21 -0.55 8.24 7.64 2wcvG1 VAL 85 HA -0.14 -0.01 0.39 -0.75 4.13 3.62 2wcvG1 VAL 85 HB -0.23 0.23 0.19 -0.04 2.12 2.27 2wcvG1 VAL 85 HG13 -0.91 0.02 -0.14 -0.04 0.97 -0.10 2wcvG1 VAL 85 HG23 -0.09 -0.03 0.04 -0.04 0.95 0.84 2wcvG1 GLU 86 H -0.17 0.24 -0.13 -0.55 8.60 8.00 2wcvG1 GLU 86 HA -0.15 0.04 0.31 -0.75 4.29 3.73 2wcvG1 GLU 86 HB2 -0.09 -0.01 0.11 -0.04 2.09 2.06 2wcvG1 GLU 86 HB3 -0.05 0.06 -0.06 -0.04 1.99 1.90 2wcvG1 GLU 86 HG2 -0.10 -0.02 -0.01 -0.04 2.34 2.16 2wcvG1 GLU 86 HG3 -0.06 0.00 -0.02 -0.04 2.34 2.22 2wcvG1 ARG 87 H -0.04 0.34 -0.40 -0.55 8.46 7.81 2wcvG1 ARG 87 HA 0.00 0.05 0.44 -0.75 4.34 4.08 2wcvG1 ARG 87 HB2 -0.01 0.01 0.11 -0.04 1.90 1.96 2wcvG1 ARG 87 HB3 -0.01 0.09 0.26 -0.04 1.80 2.11 2wcvG1 ARG 87 HG2 0.01 0.00 -0.27 -0.04 1.67 1.37 2wcvG1 ARG 87 HG3 0.00 0.00 -0.03 -0.04 1.67 1.61 2wcvG1 ARG 87 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2wcvG1 ARG 87 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.16 2wcvG1 ARG 88 H 0.04 0.55 0.12 -0.55 8.46 8.62 2wcvG1 ARG 88 HA 0.05 0.07 0.51 -0.75 4.34 4.22 2wcvG1 ARG 88 HB2 0.07 -0.06 0.08 -0.04 1.90 1.95 2wcvG1 ARG 88 HB3 0.04 0.01 0.11 -0.04 1.80 1.92 2wcvG1 ARG 88 HG2 0.06 0.35 0.19 -0.04 1.67 2.23 2wcvG1 ARG 88 HG3 0.19 -0.04 0.06 -0.04 1.67 1.84 2wcvG1 ARG 88 HD2 0.06 -0.05 0.01 -0.04 3.22 3.20 2wcvG1 ARG 88 HD3 0.04 0.03 0.01 -0.04 3.22 3.26 2wcvG1 TYR 89 H 0.22 0.55 -0.33 -0.55 8.29 8.18 2wcvG1 TYR 89 HA -0.04 -0.02 0.48 -0.75 4.56 4.22 2wcvG1 TYR 89 HB2 -0.02 0.11 0.07 -0.04 3.06 3.18 2wcvG1 TYR 89 HB3 -0.03 0.03 -0.09 -0.04 2.98 2.85 2wcvG1 TYR 89 HD2 -0.02 -0.01 -0.10 -0.04 7.15 6.97 2wcvG1 TYR 89 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.68 2wcvG1 ARG 90 H 0.10 0.54 -0.02 -0.55 8.46 8.52 2wcvG1 ARG 90 HA 0.04 0.07 0.45 -0.75 4.34 4.15 2wcvG1 ARG 90 HB2 0.03 0.09 0.17 -0.04 1.90 2.15 2wcvG1 ARG 90 HB3 0.02 -0.01 0.04 -0.04 1.80 1.80 2wcvG1 ARG 90 HG2 0.05 -0.01 0.01 -0.04 1.67 1.67 2wcvG1 ARG 90 HG3 0.04 0.17 0.13 -0.04 1.67 1.97 2wcvG1 ARG 90 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 2wcvG1 ARG 90 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 2wcvG1 ASN 91 H 0.04 0.41 -0.18 -0.55 8.53 8.26 2wcvG1 ASN 91 HA 0.01 0.07 0.37 -0.75 4.76 4.46 2wcvG1 ASN 91 HB2 0.02 -0.02 0.14 -0.04 2.88 2.98 2wcvG1 ASN 91 HB3 0.00 -0.00 -0.05 -0.04 2.79 2.70 2wcvG1 ASN 91 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 2wcvG1 ASN 91 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.62 2wcvG1 ALA 92 H -0.00 0.42 -0.20 -0.55 8.40 8.08 2wcvG1 ALA 92 HA -0.04 0.02 0.39 -0.75 4.34 3.96 2wcvG1 ALA 92 HB3 -0.09 -0.01 0.14 -0.04 1.41 1.40 2wcvG1 LEU 93 H -0.02 0.41 -0.30 -0.55 8.37 7.91 2wcvG1 LEU 93 HA -0.04 0.06 0.41 -0.75 4.35 4.02 2wcvG1 LEU 93 HB2 0.01 0.05 0.14 -0.04 1.64 1.79 2wcvG1 LEU 93 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 2wcvG1 LEU 93 HG -0.07 0.10 0.06 -0.04 1.64 1.69 2wcvG1 LEU 93 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.73 2wcvG1 LEU 93 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 2wcvG1 SER 94 H -0.00 0.34 -0.39 -0.55 8.46 7.86 2wcvG1 SER 94 HA 0.00 0.42 0.84 -0.75 4.49 5.00 2wcvG1 SER 94 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 2wcvG1 SER 94 HB3 0.00 -0.10 0.09 -0.04 3.93 3.89 2wcvG1 LEU 95 H -0.01 0.36 -0.37 -0.55 8.37 7.80 2wcvG1 LEU 95 HA -0.00 0.01 0.40 -0.75 4.35 4.00 2wcvG1 LEU 95 HB2 -0.01 0.08 0.07 -0.04 1.64 1.73 2wcvG1 LEU 95 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.60 2wcvG1 LEU 95 HG -0.02 0.20 0.17 -0.04 1.64 1.95 2wcvG1 LEU 95 HD13 -0.03 -0.02 0.09 -0.04 0.93 0.93 2wcvG1 LEU 95 HD23 -0.01 -0.05 -0.03 -0.04 0.89 0.77 2wcvG1 GLN 96 H 0.00 0.09 -0.34 -0.55 8.47 7.68 2wcvG1 GLN 96 HA 0.00 0.16 0.90 -0.75 4.36 4.67 2wcvG1 GLN 96 HB2 0.00 -0.03 -0.12 -0.04 2.15 1.96 2wcvG1 GLN 96 HB3 0.01 0.07 -0.07 -0.04 2.02 1.98 2wcvG1 GLN 96 HG2 0.00 -0.04 -0.00 -0.04 2.40 2.32 2wcvG1 GLN 96 HG3 0.00 -0.03 0.03 -0.04 2.39 2.36 2wcvG1 GLN 96 HE21 0.02 0.14 -0.03 -0.04 6.97 7.06 2wcvG1 GLN 96 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 2wcvG1 ALA 97 H 0.01 0.21 0.01 -0.55 8.40 8.08 2wcvG1 ALA 97 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2wcvG1 ALA 97 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 2wcvG1 PRO 98 HA 0.01 0.02 0.53 -0.51 4.44 4.48 2wcvG1 PRO 98 HB2 0.01 0.06 -0.03 -0.04 2.28 2.27 2wcvG1 PRO 98 HB3 0.01 -0.02 0.10 -0.04 2.02 2.06 2wcvG1 PRO 98 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2wcvG1 PRO 98 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 2wcvG1 PRO 98 HD2 0.01 0.10 0.22 -0.04 3.68 3.96 2wcvG1 PRO 98 HD3 0.00 0.10 0.13 -0.04 3.65 3.84 2wcvG1 CYS 99 H 0.01 0.05 0.17 -0.55 8.50 8.18 2wcvG1 CYS 99 HA 0.02 0.21 0.78 -0.75 4.58 4.84 2wcvG1 CYS 99 HB2 0.03 0.01 0.06 -0.04 2.97 3.02 2wcvG1 CYS 99 HB3 0.02 0.07 -0.11 -0.04 2.97 2.90 2wcvG1 PRO 100 HA 0.02 0.01 0.39 -0.51 4.44 4.35 2wcvG1 PRO 100 HB2 0.04 0.05 0.01 -0.04 2.28 2.35 2wcvG1 PRO 100 HB3 0.03 -0.02 0.14 -0.04 2.02 2.13 2wcvG1 PRO 100 HG2 0.05 0.07 0.07 -0.04 2.03 2.18 2wcvG1 PRO 100 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2wcvG1 PRO 100 HD2 0.04 0.07 0.14 -0.04 3.68 3.90 2wcvG1 PRO 100 HD3 0.03 0.22 0.23 -0.04 3.65 4.10 2wcvG1 ASP 101 H 0.02 0.05 0.14 -0.55 8.40 8.07 2wcvG1 ASP 101 HA 0.02 0.08 0.50 -0.75 4.63 4.47 2wcvG1 ASP 101 HB2 0.02 -0.02 0.01 -0.04 2.71 2.67 2wcvG1 ASP 101 HB3 0.02 0.03 0.05 -0.04 2.70 2.75 2wcvG1 ILE 102 H 0.02 0.09 0.15 -0.55 8.25 7.96 2wcvG1 ILE 102 HA 0.05 0.25 0.73 -0.75 4.18 4.45 2wcvG1 ILE 102 HB 0.03 -0.08 0.05 -0.04 1.89 1.84 2wcvG1 ILE 102 HG12 0.06 0.04 -0.13 -0.04 1.49 1.41 2wcvG1 ILE 102 HG13 0.04 0.08 -0.12 -0.04 1.21 1.18 2wcvG1 ILE 102 HG23 0.05 -0.01 -0.29 -0.04 0.93 0.64 2wcvG1 ILE 102 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.80 2wcvG1 ILE 103 H 0.05 0.63 0.30 -0.55 8.25 8.68 2wcvG1 ILE 103 HA 0.02 0.14 0.91 -0.75 4.18 4.50 2wcvG1 ILE 103 HB 0.04 -0.01 0.04 -0.04 1.89 1.91 2wcvG1 ILE 103 HG12 0.06 0.43 0.28 -0.04 1.49 2.22 2wcvG1 ILE 103 HG13 0.07 -0.14 -0.01 -0.04 1.21 1.09 2wcvG1 ILE 103 HG23 0.03 0.01 -0.11 -0.04 0.93 0.83 2wcvG1 ILE 103 HD13 0.05 -0.00 -0.06 -0.04 0.88 0.83 2wcvG1 ARG 104 H 0.02 0.19 0.16 -0.55 8.46 8.27 2wcvG1 ARG 104 HA 0.03 0.37 0.92 -0.75 4.34 4.91 2wcvG1 ARG 104 HB2 -0.01 0.00 0.03 -0.04 1.90 1.88 2wcvG1 ARG 104 HB3 -0.02 -0.06 -0.13 -0.04 1.80 1.54 2wcvG1 ARG 104 HG2 -0.07 -0.11 -0.18 -0.04 1.67 1.27 2wcvG1 ARG 104 HG3 -0.05 0.04 -0.58 -0.04 1.67 1.04 2wcvG1 ARG 104 HD2 -0.01 0.03 -0.48 -0.04 3.22 2.71 2wcvG1 ARG 104 HD3 -0.04 -0.00 -0.17 -0.04 3.22 2.97 2wcvG1 ILE 105 H 0.06 0.57 0.36 -0.55 8.25 8.68 2wcvG1 ILE 105 HA 0.04 0.16 0.84 -0.75 4.18 4.47 2wcvG1 ILE 105 HB 0.09 -0.07 0.04 -0.04 1.89 1.91 2wcvG1 ILE 105 HG12 0.26 0.13 -0.06 -0.04 1.49 1.78 2wcvG1 ILE 105 HG13 0.23 -0.01 -0.26 -0.04 1.21 1.13 2wcvG1 ILE 105 HG23 0.07 0.02 -0.26 -0.04 0.93 0.73 2wcvG1 ILE 105 HD13 0.15 0.00 -0.26 -0.04 0.88 0.73 2wcvG1 ASN 106 H 0.04 0.16 0.14 -0.55 8.53 8.33 2wcvG1 ASN 106 HA -0.03 0.13 0.43 -0.75 4.76 4.54 2wcvG1 ASN 106 HB2 0.02 0.10 0.14 -0.04 2.88 3.09 2wcvG1 ASN 106 HB3 0.05 0.08 0.18 -0.04 2.79 3.06 2wcvG1 ASN 106 HD21 0.18 0.00 0.04 -0.04 7.03 7.21 2wcvG1 ASN 106 HD22 -0.02 0.13 0.07 -0.04 7.74 7.88 2wcvG1 ARG 107 H -0.15 0.22 0.18 -0.55 8.46 8.15 2wcvG1 ARG 107 HA -0.25 0.11 0.39 -0.75 4.34 3.83 2wcvG1 ARG 107 HB2 -0.52 0.04 0.06 -0.04 1.90 1.45 2wcvG1 ARG 107 HB3 -0.23 0.09 0.15 -0.04 1.80 1.77 2wcvG1 ARG 107 HG2 -0.60 -0.05 0.12 -0.04 1.67 1.09 2wcvG1 ARG 107 HG3 -1.33 0.03 -0.06 -0.04 1.67 0.27 2wcvG1 ARG 107 HD2 -0.26 -0.00 0.04 -0.04 3.22 2.95 2wcvG1 ARG 107 HD3 -0.74 0.03 0.02 -0.04 3.22 2.49 2wcvG1 PHE 108 H -0.27 0.09 -0.14 -0.55 8.34 7.47 2wcvG1 PHE 108 HA 0.20 0.13 0.48 -0.75 4.62 4.68 2wcvG1 PHE 108 HB2 0.07 -0.03 0.05 -0.04 3.15 3.20 2wcvG1 PHE 108 HB3 0.11 0.09 0.01 -0.04 3.06 3.23 2wcvG1 PHE 108 HD2 0.19 0.02 0.01 -0.04 7.28 7.46 2wcvG1 PHE 108 HE2 0.11 0.03 0.00 -0.04 7.38 7.49 2wcvG1 PHE 108 HZ 0.08 0.03 0.01 -0.04 7.32 7.39 2wcvG1 ALA 109 H 0.15 0.07 -0.25 -0.55 8.40 7.83 2wcvG1 ALA 109 HA 0.13 0.10 0.39 -0.75 4.34 4.21 2wcvG1 ALA 109 HB3 0.10 0.04 0.03 -0.04 1.41 1.53 2wcvG1 PHE 110 H 0.15 0.33 -0.44 -0.55 8.34 7.83 2wcvG1 PHE 110 HA 0.03 0.08 0.29 -0.75 4.62 4.27 2wcvG1 PHE 110 HB2 -0.07 0.07 -0.07 -0.04 3.15 3.04 2wcvG1 PHE 110 HB3 -0.21 0.10 0.06 -0.04 3.06 2.97 2wcvG1 PHE 110 HD2 0.09 0.03 -0.28 -0.04 7.28 7.08 2wcvG1 PHE 110 HE2 -0.18 0.06 -0.32 -0.04 7.38 6.91 2wcvG1 PHE 110 HZ -0.08 -0.01 -0.39 -0.04 7.32 6.80 2wcvG1 TYR 111 H 0.10 0.48 -0.06 -0.55 8.29 8.26 2wcvG1 TYR 111 HA 0.24 0.01 0.37 -0.75 4.56 4.42 2wcvG1 TYR 111 HB2 0.21 0.07 0.20 -0.04 3.06 3.50 2wcvG1 TYR 111 HB3 0.11 0.04 -0.01 -0.04 2.98 3.08 2wcvG1 TYR 111 HD2 0.27 -0.02 -0.04 -0.04 7.15 7.32 2wcvG1 TYR 111 HE2 -0.06 -0.06 -0.05 -0.04 6.85 6.65 2wcvG1 GLU 112 H 0.23 0.56 -0.17 -0.55 8.60 8.67 2wcvG1 GLU 112 HA 0.10 0.04 0.34 -0.75 4.29 4.02 2wcvG1 GLU 112 HB2 0.10 0.08 0.11 -0.04 2.09 2.34 2wcvG1 GLU 112 HB3 0.07 -0.01 0.00 -0.04 1.99 2.01 2wcvG1 GLU 112 HG2 0.11 -0.02 0.03 -0.04 2.34 2.41 2wcvG1 GLU 112 HG3 0.19 0.33 0.08 -0.04 2.34 2.90 2wcvG1 ARG 113 H 0.02 0.39 -0.38 -0.55 8.46 7.94 2wcvG1 ARG 113 HA -0.01 0.06 0.45 -0.75 4.34 4.08 2wcvG1 ARG 113 HB2 -0.06 0.06 0.07 -0.04 1.90 1.94 2wcvG1 ARG 113 HB3 -0.25 0.05 0.02 -0.04 1.80 1.59 2wcvG1 ARG 113 HG2 -0.11 -0.01 -0.15 -0.04 1.67 1.36 2wcvG1 ARG 113 HG3 -0.04 0.00 -0.00 -0.04 1.67 1.59 2wcvG1 ARG 113 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 2wcvG1 ARG 113 HD3 -0.10 -0.04 -0.12 -0.04 3.22 2.92 2wcvG1 ALA 114 H -0.02 0.52 -0.15 -0.55 8.40 8.20 2wcvG1 ALA 114 HA -0.04 -0.03 0.35 -0.75 4.34 3.86 2wcvG1 ALA 114 HB3 0.23 0.01 0.05 -0.04 1.41 1.67 2wcvG1 GLN 115 H 0.06 0.39 -0.35 -0.55 8.47 8.03 2wcvG1 GLN 115 HA 0.03 0.17 0.38 -0.75 4.36 4.18 2wcvG1 GLN 115 HB2 0.04 0.20 0.12 -0.04 2.15 2.46 2wcvG1 GLN 115 HB3 0.02 -0.04 0.10 -0.04 2.02 2.05 2wcvG1 GLN 115 HG2 0.02 0.14 0.13 -0.04 2.40 2.65 2wcvG1 GLN 115 HG3 0.07 0.09 0.03 -0.04 2.39 2.54 2wcvG1 GLN 115 HE21 0.02 -0.11 0.00 -0.04 6.97 6.85 2wcvG1 GLN 115 HE22 0.02 0.07 0.03 -0.04 7.69 7.76 2wcvG1 LYS 116 H 0.01 0.29 -0.58 -0.55 8.42 7.58 2wcvG1 LYS 116 HA 0.01 0.16 0.81 -0.75 4.32 4.54 2wcvG1 LYS 116 HB2 0.00 0.08 0.07 -0.04 1.87 1.98 2wcvG1 LYS 116 HB3 0.01 -0.08 0.12 -0.04 1.79 1.80 2wcvG1 LYS 116 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.36 2wcvG1 LYS 116 HG3 0.01 0.08 -0.05 -0.04 1.46 1.47 2wcvG1 LYS 116 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2wcvG1 LYS 116 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 2wcvG1 LYS 116 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2wcvG1 LYS 116 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2wcvG1 ALA 117 H 0.00 0.29 -0.25 -0.55 8.40 7.91 2wcvG1 ALA 117 HA 0.04 -0.03 0.46 -0.75 4.34 4.06 2wcvG1 ALA 117 HB3 -0.01 0.00 0.04 -0.04 1.41 1.41 2wcvG1 PHE 118 H 0.18 0.69 0.44 -0.55 8.34 9.11 2wcvG1 PHE 118 HA -0.01 0.08 0.57 -0.75 4.62 4.51 2wcvG1 PHE 118 HB2 0.01 -0.09 0.18 -0.04 3.15 3.20 2wcvG1 PHE 118 HB3 0.00 0.03 0.08 -0.04 3.06 3.13 2wcvG1 PHE 118 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 2wcvG1 PHE 118 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.29 2wcvG1 PHE 118 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.19 2wcvG1 ALA 119 H 0.08 0.24 0.16 -0.55 8.40 8.33 2wcvG1 ALA 119 HA -0.09 0.26 0.44 -0.75 4.34 4.20 2wcvG1 ALA 119 HB3 -0.00 0.00 -0.13 -0.04 1.41 1.24 2wcvG1 ILE 120 H -0.08 0.65 0.26 -0.55 8.25 8.52 2wcvG1 ILE 120 HA -0.14 0.15 1.00 -0.75 4.18 4.43 2wcvG1 ILE 120 HB -0.04 0.05 0.04 -0.04 1.89 1.90 2wcvG1 ILE 120 HG12 0.02 -0.03 -0.10 -0.04 1.49 1.33 2wcvG1 ILE 120 HG13 -0.01 0.03 -0.46 -0.04 1.21 0.73 2wcvG1 ILE 120 HG23 0.07 -0.05 -0.17 -0.04 0.93 0.74 2wcvG1 ILE 120 HD13 0.18 0.05 -0.09 -0.04 0.88 0.99 2wcvG1 VAL 121 H -0.29 0.86 0.38 -0.55 8.24 8.64 2wcvG1 VAL 121 HA -0.11 0.27 1.02 -0.75 4.13 4.55 2wcvG1 VAL 121 HB -0.48 -0.05 0.21 -0.04 2.12 1.77 2wcvG1 VAL 121 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.73 2wcvG1 VAL 121 HG23 -0.34 0.00 -0.14 -0.04 0.95 0.43 2wcvG1 ILE 122 H -0.04 0.45 0.20 -0.55 8.25 8.31 2wcvG1 ILE 122 HA 0.02 0.07 0.81 -0.75 4.18 4.32 2wcvG1 ILE 122 HB 0.02 -0.04 -0.04 -0.04 1.89 1.79 2wcvG1 ILE 122 HG12 0.04 0.01 -0.18 -0.04 1.49 1.32 2wcvG1 ILE 122 HG13 0.06 0.11 -0.15 -0.04 1.21 1.20 2wcvG1 ILE 122 HG23 0.02 -0.02 0.06 -0.04 0.93 0.95 2wcvG1 ILE 122 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.90 2wcvG1 THR 123 H 0.04 0.50 0.12 -0.55 8.28 8.39 2wcvG1 THR 123 HA 0.03 0.27 0.59 -0.75 4.39 4.52 2wcvG1 THR 123 HB 0.03 0.21 0.09 -0.04 4.32 4.61 2wcvG1 THR 123 HG23 0.10 0.03 -0.10 -0.04 1.22 1.20 2wcvG1 GLY 124 H 0.02 1.08 0.30 -0.55 8.43 9.29 2wcvG1 GLY 124 HA2 -0.02 0.17 0.74 -0.51 4.01 4.38 2wcvG1 GLY 124 HA3 0.00 -0.09 0.28 -0.51 4.01 3.69 2wcvG1 GLU 125 H 0.03 0.11 -0.10 -0.55 8.60 8.09 2wcvG1 GLU 125 HA 0.05 0.00 0.49 -0.75 4.29 4.08 2wcvG1 GLU 125 HB2 0.07 -0.00 0.19 -0.04 2.09 2.31 2wcvG1 GLU 125 HB3 0.10 0.05 0.03 -0.04 1.99 2.13 2wcvG1 GLU 125 HG2 0.06 -0.21 0.27 -0.04 2.34 2.42 2wcvG1 GLU 125 HG3 0.18 0.24 0.11 -0.04 2.34 2.82 2wcvG1 ARG 126 H 0.05 0.08 0.28 -0.55 8.46 8.32 2wcvG1 ARG 126 HA 0.05 0.18 0.89 -0.75 4.34 4.69 2wcvG1 ARG 126 HB2 0.07 -0.04 0.11 -0.04 1.90 2.00 2wcvG1 ARG 126 HB3 0.12 0.01 0.11 -0.04 1.80 2.00 2wcvG1 ARG 126 HG2 -0.03 0.01 -0.12 -0.04 1.67 1.50 2wcvG1 ARG 126 HG3 0.02 0.17 0.11 -0.04 1.67 1.93 2wcvG1 ARG 126 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2wcvG1 ARG 126 HD3 0.03 -0.03 0.04 -0.04 3.22 3.22 2wcvG1 ALA 127 H 0.08 -0.07 0.05 -0.55 8.40 7.92 2wcvG1 ALA 127 HA 0.07 0.10 0.49 -0.75 4.34 4.25 2wcvG1 ALA 127 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 2wcvG1 LYS 128 H 0.05 0.11 0.17 -0.55 8.42 8.20 2wcvG1 LYS 128 HA -0.03 0.10 0.58 -0.75 4.32 4.22 2wcvG1 LYS 128 HB2 0.17 0.00 0.08 -0.04 1.87 2.08 2wcvG1 LYS 128 HB3 -0.21 -0.02 0.07 -0.04 1.79 1.59 2wcvG1 LYS 128 HG2 -0.20 0.06 -0.00 -0.04 1.46 1.28 2wcvG1 LYS 128 HG3 -0.05 0.01 0.07 -0.04 1.46 1.45 2wcvG1 LYS 128 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 2wcvG1 LYS 128 HD3 -0.12 0.06 0.01 -0.04 1.68 1.59 2wcvG1 LYS 128 HE2 0.02 0.02 0.03 -0.04 2.99 3.03 2wcvG1 LYS 128 HE3 0.17 -0.06 0.01 -0.04 2.99 3.06 2wcvG1 TYR 129 H -0.39 0.13 0.13 -0.55 8.29 7.62 2wcvG1 TYR 129 HA -0.10 -0.01 0.36 -0.75 4.56 4.06 2wcvG1 TYR 129 HB2 -0.09 0.10 0.02 -0.04 3.06 3.04 2wcvG1 TYR 129 HB3 -0.13 0.18 0.19 -0.04 2.98 3.18 2wcvG1 TYR 129 HD2 -0.11 0.06 -0.35 -0.04 7.15 6.71 2wcvG1 TYR 129 HE2 -0.09 0.08 -0.04 -0.04 6.85 6.77 2wcvG1 GLY 130 H 0.02 0.07 -0.17 -0.55 8.43 7.80 2wcvG1 GLY 130 HA2 -0.01 0.21 0.61 -0.51 4.01 4.30 2wcvG1 GLY 130 HA3 0.11 -0.05 0.20 -0.51 4.01 3.76 2wcvG1 ASN 131 H -0.07 -0.09 -0.32 -0.55 8.53 7.51 2wcvG1 ASN 131 HA -0.02 0.25 0.70 -0.75 4.76 4.94 2wcvG1 ASN 131 HB2 -0.54 -0.04 0.05 -0.04 2.88 2.31 2wcvG1 ASN 131 HB3 -0.24 0.13 -0.04 -0.04 2.79 2.60 2wcvG1 ASN 131 HD21 0.07 -0.00 0.02 -0.04 7.03 7.08 2wcvG1 ASN 131 HD22 -0.26 0.05 0.04 -0.04 7.74 7.52 2wcvG1 ILE 132 H 0.12 0.60 0.35 -0.55 8.25 8.77 2wcvG1 ILE 132 HA 0.19 0.25 0.93 -0.75 4.18 4.80 2wcvG1 ILE 132 HB 0.26 -0.02 -0.18 -0.04 1.89 1.90 2wcvG1 ILE 132 HG12 0.10 0.07 -0.25 -0.04 1.49 1.36 2wcvG1 ILE 132 HG13 0.14 0.03 -0.03 -0.04 1.21 1.32 2wcvG1 ILE 132 HG23 0.03 0.01 0.04 -0.04 0.93 0.97 2wcvG1 ILE 132 HD13 0.11 -0.02 -0.11 -0.04 0.88 0.82 2wcvG1 LEU 133 H 0.23 0.78 0.36 -0.55 8.37 9.19 2wcvG1 LEU 133 HA 0.07 0.21 1.04 -0.75 4.35 4.93 2wcvG1 LEU 133 HB2 -0.08 -0.09 -0.08 -0.04 1.64 1.35 2wcvG1 LEU 133 HB3 0.08 -0.03 0.12 -0.04 1.64 1.77 2wcvG1 LEU 133 HG -0.03 0.04 -0.19 -0.04 1.64 1.42 2wcvG1 LEU 133 HD13 -0.19 -0.01 -0.19 -0.04 0.93 0.50 2wcvG1 LEU 133 HD23 0.04 0.01 -0.50 -0.04 0.89 0.40 2wcvG1 LEU 134 H 0.06 0.69 0.40 -0.55 8.37 8.98 2wcvG1 LEU 134 HA 0.10 0.50 1.14 -0.75 4.35 5.34 2wcvG1 LEU 134 HB2 -0.07 -0.03 0.15 -0.04 1.64 1.64 2wcvG1 LEU 134 HB3 -0.07 0.06 -0.07 -0.04 1.64 1.52 2wcvG1 LEU 134 HG -0.01 0.08 -0.00 -0.04 1.64 1.67 2wcvG1 LEU 134 HD13 0.04 -0.02 -0.35 -0.04 0.93 0.56 2wcvG1 LEU 134 HD23 -0.35 -0.01 -0.08 -0.04 0.89 0.41 2wcvG1 LYS 135 H 0.18 0.43 0.34 -0.55 8.42 8.81 2wcvG1 LYS 135 HA 0.15 0.23 0.82 -0.75 4.32 4.77 2wcvG1 LYS 135 HB2 0.09 0.00 -0.02 -0.04 1.87 1.91 2wcvG1 LYS 135 HB3 0.11 -0.10 0.09 -0.04 1.79 1.86 2wcvG1 LYS 135 HG2 0.07 -0.03 -0.13 -0.04 1.46 1.33 2wcvG1 LYS 135 HG3 0.05 0.15 -0.15 -0.04 1.46 1.47 2wcvG1 LYS 135 HD2 0.05 0.02 -0.13 -0.04 1.69 1.58 2wcvG1 LYS 135 HD3 0.07 -0.05 -0.24 -0.04 1.68 1.42 2wcvG1 LYS 135 HE2 0.02 -0.06 -0.10 -0.04 2.99 2.80 2wcvG1 LYS 135 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.80 2wcvG1 LYS 136 H 0.13 0.69 0.23 -0.55 8.42 8.91 2wcvG1 LYS 136 HA -0.37 0.20 0.67 -0.75 4.32 4.07 2wcvG1 LYS 136 HB2 -0.17 -0.03 0.05 -0.04 1.87 1.68 2wcvG1 LYS 136 HB3 -0.14 0.08 0.08 -0.04 1.79 1.78 2wcvG1 LYS 136 HG2 -0.37 0.16 -0.10 -0.04 1.46 1.11 2wcvG1 LYS 136 HG3 -1.19 -0.02 0.04 -0.04 1.46 0.25 2wcvG1 LYS 136 HD2 -0.27 -0.06 -0.06 -0.04 1.69 1.25 2wcvG1 LYS 136 HD3 -0.22 0.01 -0.38 -0.04 1.68 1.05 2wcvG1 LYS 136 HE2 -0.25 -0.09 0.01 -0.04 2.99 2.62 2wcvG1 LYS 136 HE3 -0.35 -0.10 0.02 -0.04 2.99 2.53 2wcvG1 GLY 137 H -0.25 0.85 0.08 -0.55 8.43 8.55 2wcvG1 GLY 137 HA2 0.03 0.02 0.76 -0.51 4.01 4.31 2wcvG1 GLY 137 HA3 -0.08 0.09 -0.05 -0.51 4.01 3.47 2wcvG1 VAL 138 H -0.30 0.07 0.07 -0.55 8.24 7.53 2wcvG1 VAL 138 HA -0.25 0.09 0.62 -0.75 4.13 3.83 2wcvG1 VAL 138 HB -0.18 -0.03 0.14 -0.04 2.12 2.01 2wcvG1 VAL 138 HG13 -0.11 0.02 -0.17 -0.04 0.97 0.66 2wcvG1 VAL 138 HG23 -0.63 -0.02 0.02 -0.04 0.95 0.28 2wcvG1 THR 139 H -0.14 0.17 0.16 -0.55 8.28 7.92 2wcvG1 THR 139 HA -0.10 0.06 0.37 -0.75 4.39 3.97 2wcvG1 THR 139 HB -0.08 -0.08 0.19 -0.04 4.32 4.31 2wcvG1 THR 139 HG23 -0.05 0.06 -0.09 -0.04 1.22 1.09 2wcvG1 PRO 140 HA -0.04 0.08 0.25 -0.51 4.44 4.23 2wcvG1 PRO 140 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.29 2wcvG1 PRO 140 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 2wcvG1 PRO 140 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 2wcvG1 PRO 140 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2wcvG1 PRO 140 HD2 -0.06 0.06 0.17 -0.04 3.68 3.82 2wcvG1 PRO 140 HD3 -0.05 0.24 0.22 -0.04 3.65 4.01