============================================================================= 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 -21.299 -8.125 33.022 -99.200 -91.000 PHE 28 1.000 -26.370 -22.933 41.569 -99.200 -91.000 HIS 32 0.900 -24.750 -39.585 39.437 -99.200 -91.000 PHE 33 1.000 -19.298 -31.035 37.040 -99.200 -91.000 HIS 36 0.900 -15.172 -32.145 46.353 -99.200 -91.000 PHE 61 1.000 -25.785 -15.598 39.887 -99.200 -91.000 TYR 66 0.840 -23.469 -6.500 28.924 -99.200 -91.000 TYR 89 0.840 -32.299 -28.538 36.494 -99.200 -91.000 PHE 108 1.000 -12.891 -34.198 27.009 -99.200 -91.000 PHE 110 1.000 -21.283 -27.876 32.700 -99.200 -91.000 TYR 111 0.840 -16.215 -32.861 32.719 -99.200 -91.000 PHE 118 1.000 -16.164 -16.013 42.835 -99.200 -91.000 TYR 129 0.840 -25.423 -36.227 30.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wcvJ1 MET 1 HA -0.00 0.01 0.16 -0.75 4.52 3.93 2wcvJ1 MET 1 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 2wcvJ1 MET 1 HB3 -0.00 -0.01 0.07 -0.04 2.03 2.05 2wcvJ1 MET 1 HG2 -0.00 -0.05 -0.03 -0.04 2.63 2.51 2wcvJ1 MET 1 HG3 -0.00 -0.01 -0.30 -0.04 2.56 2.21 2wcvJ1 MET 1 HE3 -0.00 0.02 -0.06 -0.04 2.10 2.01 2wcvJ1 LEU 2 H -0.00 0.27 0.11 -0.55 8.37 8.20 2wcvJ1 LEU 2 HA 0.00 0.14 0.84 -0.75 4.35 4.57 2wcvJ1 LEU 2 HB2 0.00 0.00 -0.04 -0.04 1.64 1.57 2wcvJ1 LEU 2 HB3 0.00 0.03 0.09 -0.04 1.64 1.72 2wcvJ1 LEU 2 HG 0.00 0.00 -0.42 -0.04 1.64 1.18 2wcvJ1 LEU 2 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.83 2wcvJ1 LEU 2 HD23 0.00 0.02 0.06 -0.04 0.89 0.93 2wcvJ1 LYS 3 H 0.00 0.11 0.16 -0.55 8.42 8.14 2wcvJ1 LYS 3 HA -0.00 0.11 0.59 -0.75 4.32 4.27 2wcvJ1 LYS 3 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 2wcvJ1 LYS 3 HB3 0.00 0.01 0.05 -0.04 1.79 1.81 2wcvJ1 LYS 3 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2wcvJ1 LYS 3 HG3 0.00 0.00 -0.02 -0.04 1.46 1.40 2wcvJ1 LYS 3 HD2 0.00 0.00 0.00 -0.04 1.69 1.65 2wcvJ1 LYS 3 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 2wcvJ1 LYS 3 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2wcvJ1 LYS 3 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 2wcvJ1 THR 4 H 0.00 0.12 0.10 -0.55 8.28 7.95 2wcvJ1 THR 4 HA 0.00 -0.01 0.35 -0.75 4.39 3.98 2wcvJ1 THR 4 HB 0.00 0.31 0.16 -0.04 4.32 4.75 2wcvJ1 THR 4 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 2wcvJ1 ILE 5 H 0.00 0.26 -0.93 -0.55 8.25 7.03 2wcvJ1 ILE 5 HA 0.00 0.19 0.90 -0.75 4.18 4.53 2wcvJ1 ILE 5 HB 0.00 -0.03 -0.10 -0.04 1.89 1.72 2wcvJ1 ILE 5 HG12 0.01 0.04 -0.11 -0.04 1.49 1.39 2wcvJ1 ILE 5 HG13 0.00 -0.01 -0.20 -0.04 1.21 0.97 2wcvJ1 ILE 5 HG23 0.00 0.04 -0.07 -0.04 0.93 0.87 2wcvJ1 ILE 5 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2wcvJ1 SER 6 H -0.00 0.22 0.13 -0.55 8.46 8.26 2wcvJ1 SER 6 HA -0.01 0.07 0.38 -0.75 4.49 4.17 2wcvJ1 SER 6 HB2 -0.01 0.12 0.17 -0.04 3.95 4.18 2wcvJ1 SER 6 HB3 -0.02 0.08 0.16 -0.04 3.93 4.10 2wcvJ1 PRO 7 HA -0.01 0.16 0.51 -0.51 4.44 4.60 2wcvJ1 PRO 7 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.28 2wcvJ1 PRO 7 HB3 -0.01 0.07 0.12 -0.04 2.02 2.17 2wcvJ1 PRO 7 HG2 -0.01 -0.02 0.00 -0.04 2.03 1.95 2wcvJ1 PRO 7 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2wcvJ1 PRO 7 HD2 -0.01 0.03 0.22 -0.04 3.68 3.87 2wcvJ1 PRO 7 HD3 -0.01 0.24 0.19 -0.04 3.65 4.02 2wcvJ1 LEU 8 H -0.03 0.06 -0.42 -0.55 8.37 7.44 2wcvJ1 LEU 8 HA -0.03 0.08 0.38 -0.75 4.35 4.02 2wcvJ1 LEU 8 HB2 -0.05 0.03 -0.05 -0.04 1.64 1.53 2wcvJ1 LEU 8 HB3 -0.07 -0.04 -0.10 -0.04 1.64 1.40 2wcvJ1 LEU 8 HG -0.04 -0.03 -0.03 -0.04 1.64 1.50 2wcvJ1 LEU 8 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 2wcvJ1 LEU 8 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 2wcvJ1 ILE 9 H -0.03 0.35 -0.51 -0.55 8.25 7.52 2wcvJ1 ILE 9 HA -0.06 0.01 0.63 -0.75 4.18 4.01 2wcvJ1 ILE 9 HB -0.02 0.11 0.03 -0.04 1.89 1.97 2wcvJ1 ILE 9 HG12 -0.07 -0.05 -0.19 -0.04 1.49 1.14 2wcvJ1 ILE 9 HG13 -0.04 -0.10 -0.13 -0.04 1.21 0.90 2wcvJ1 ILE 9 HG23 -0.02 0.02 -0.22 -0.04 0.93 0.67 2wcvJ1 ILE 9 HD13 -0.01 0.04 -0.18 -0.04 0.88 0.69 2wcvJ1 SER 10 H -0.03 0.09 0.11 -0.55 8.46 8.07 2wcvJ1 SER 10 HA -0.01 0.22 0.35 -0.75 4.49 4.30 2wcvJ1 SER 10 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 2wcvJ1 SER 10 HB3 -0.02 0.10 0.14 -0.04 3.93 4.11 2wcvJ1 PRO 11 HA 0.01 0.15 0.43 -0.51 4.44 4.52 2wcvJ1 PRO 11 HB2 0.01 -0.04 0.08 -0.04 2.28 2.30 2wcvJ1 PRO 11 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2wcvJ1 PRO 11 HG2 0.00 0.06 0.10 -0.04 2.03 2.14 2wcvJ1 PRO 11 HG3 0.00 0.16 0.08 -0.04 2.03 2.23 2wcvJ1 PRO 11 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 2wcvJ1 PRO 11 HD3 -0.00 0.23 0.22 -0.04 3.65 4.05 2wcvJ1 GLU 12 H 0.01 0.13 -0.14 -0.55 8.60 8.05 2wcvJ1 GLU 12 HA 0.03 0.12 0.44 -0.75 4.29 4.13 2wcvJ1 GLU 12 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 2wcvJ1 GLU 12 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2wcvJ1 GLU 12 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 2wcvJ1 GLU 12 HG3 0.04 0.01 -0.21 -0.04 2.34 2.14 2wcvJ1 LEU 13 H 0.01 0.10 -0.32 -0.55 8.37 7.62 2wcvJ1 LEU 13 HA 0.05 0.06 0.35 -0.75 4.35 4.06 2wcvJ1 LEU 13 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.55 2wcvJ1 LEU 13 HB3 -0.01 0.11 -0.01 -0.04 1.64 1.68 2wcvJ1 LEU 13 HG 0.00 0.07 -0.25 -0.04 1.64 1.42 2wcvJ1 LEU 13 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.90 2wcvJ1 LEU 13 HD23 -0.13 -0.01 -0.08 -0.04 0.89 0.64 2wcvJ1 LEU 14 H 0.02 0.43 -0.33 -0.55 8.37 7.94 2wcvJ1 LEU 14 HA 0.03 0.05 0.35 -0.75 4.35 4.02 2wcvJ1 LEU 14 HB2 0.01 0.09 0.08 -0.04 1.64 1.78 2wcvJ1 LEU 14 HB3 0.02 0.02 -0.05 -0.04 1.64 1.58 2wcvJ1 LEU 14 HG 0.02 -0.01 -0.05 -0.04 1.64 1.55 2wcvJ1 LEU 14 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 2wcvJ1 LEU 14 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 2wcvJ1 LYS 15 H 0.03 0.41 -0.21 -0.55 8.42 8.09 2wcvJ1 LYS 15 HA 0.03 0.04 0.39 -0.75 4.32 4.04 2wcvJ1 LYS 15 HB2 0.03 0.00 0.10 -0.04 1.87 1.97 2wcvJ1 LYS 15 HB3 0.05 0.11 0.17 -0.04 1.79 2.08 2wcvJ1 LYS 15 HG2 0.07 0.01 -0.27 -0.04 1.46 1.24 2wcvJ1 LYS 15 HG3 0.04 -0.02 0.00 -0.04 1.46 1.45 2wcvJ1 LYS 15 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 2wcvJ1 LYS 15 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 2wcvJ1 LYS 15 HE2 0.07 0.02 -0.06 -0.04 2.99 2.98 2wcvJ1 LYS 15 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 2wcvJ1 VAL 16 H 0.07 0.50 -0.14 -0.55 8.24 8.12 2wcvJ1 VAL 16 HA 0.19 0.02 0.34 -0.75 4.13 3.92 2wcvJ1 VAL 16 HB 0.10 0.03 0.11 -0.04 2.12 2.32 2wcvJ1 VAL 16 HG13 0.27 -0.01 -0.23 -0.04 0.97 0.97 2wcvJ1 VAL 16 HG23 0.14 0.06 -0.02 -0.04 0.95 1.09 2wcvJ1 LEU 17 H 0.06 0.61 -0.16 -0.55 8.37 8.33 2wcvJ1 LEU 17 HA 0.08 -0.03 0.32 -0.75 4.35 3.96 2wcvJ1 LEU 17 HB2 0.08 0.10 0.08 -0.04 1.64 1.86 2wcvJ1 LEU 17 HB3 0.21 0.00 -0.05 -0.04 1.64 1.75 2wcvJ1 LEU 17 HG 0.08 0.08 0.02 -0.04 1.64 1.77 2wcvJ1 LEU 17 HD13 0.07 -0.03 -0.13 -0.04 0.93 0.80 2wcvJ1 LEU 17 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2wcvJ1 ALA 18 H 0.02 0.40 -0.32 -0.55 8.40 7.95 2wcvJ1 ALA 18 HA -0.01 0.05 0.46 -0.75 4.34 4.09 2wcvJ1 ALA 18 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2wcvJ1 GLU 19 H -0.02 0.48 -0.13 -0.55 8.60 8.38 2wcvJ1 GLU 19 HA -0.00 -0.02 0.45 -0.75 4.29 3.97 2wcvJ1 GLU 19 HB2 0.08 0.10 0.10 -0.04 2.09 2.33 2wcvJ1 GLU 19 HB3 0.20 -0.11 0.03 -0.04 1.99 2.07 2wcvJ1 GLU 19 HG2 0.07 -0.07 0.01 -0.04 2.34 2.31 2wcvJ1 GLU 19 HG3 0.08 0.26 0.01 -0.04 2.34 2.65 2wcvJ1 MET 20 H -0.29 0.30 -0.35 -0.55 8.47 7.59 2wcvJ1 MET 20 HA -0.66 -0.10 0.43 -0.75 4.52 3.43 2wcvJ1 MET 20 HB2 -0.14 0.26 0.11 -0.04 2.15 2.33 2wcvJ1 MET 20 HB3 -0.20 -0.04 -0.01 -0.04 2.03 1.74 2wcvJ1 MET 20 HG2 -1.28 -0.11 -0.04 -0.04 2.63 1.17 2wcvJ1 MET 20 HG3 -0.77 0.32 -0.01 -0.04 2.56 2.06 2wcvJ1 MET 20 HE3 0.09 -0.00 -0.36 -0.04 2.10 1.79 2wcvJ1 GLY 21 H -0.11 0.01 0.18 -0.55 8.43 7.95 2wcvJ1 GLY 21 HA2 -0.07 0.26 0.88 -0.51 4.01 4.57 2wcvJ1 GLY 21 HA3 -0.03 -0.01 0.35 -0.51 4.01 3.81 2wcvJ1 HIS 22 H 0.05 0.10 0.12 -0.55 8.41 8.13 2wcvJ1 HIS 22 HA -0.11 0.20 0.24 -0.75 4.63 4.21 2wcvJ1 HIS 22 HB2 -0.11 0.02 0.02 -0.04 3.26 3.15 2wcvJ1 HIS 22 HB3 -0.11 -0.04 0.11 -0.04 3.20 3.13 2wcvJ1 HIS 22 HD2 -0.08 0.32 0.15 -0.04 6.97 7.32 2wcvJ1 HIS 22 HE1 -1.27 -0.01 -0.03 -0.04 7.75 6.40 2wcvJ1 GLY 23 H 0.04 0.65 0.28 -0.55 8.43 8.86 2wcvJ1 GLY 23 HA2 -0.13 -0.04 0.35 -0.51 4.01 3.69 2wcvJ1 GLY 23 HA3 -0.21 0.10 0.68 -0.51 4.01 4.07 2wcvJ1 ASP 24 H -0.02 0.44 -0.34 -0.55 8.40 7.93 2wcvJ1 ASP 24 HA 0.06 0.05 0.50 -0.75 4.63 4.49 2wcvJ1 ASP 24 HB2 -0.06 0.19 0.18 -0.04 2.71 2.98 2wcvJ1 ASP 24 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 2wcvJ1 GLU 25 H 0.09 0.14 0.29 -0.55 8.60 8.57 2wcvJ1 GLU 25 HA 0.05 0.44 1.23 -0.75 4.29 5.25 2wcvJ1 GLU 25 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.06 2wcvJ1 GLU 25 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.84 2wcvJ1 GLU 25 HG2 0.01 -0.00 -0.18 -0.04 2.34 2.12 2wcvJ1 GLU 25 HG3 0.01 0.17 -0.23 -0.04 2.34 2.24 2wcvJ1 ILE 26 H -0.10 0.70 0.42 -0.55 8.25 8.72 2wcvJ1 ILE 26 HA 0.01 0.17 1.01 -0.75 4.18 4.62 2wcvJ1 ILE 26 HB -0.01 0.03 -0.11 -0.04 1.89 1.76 2wcvJ1 ILE 26 HG12 0.01 -0.02 -0.25 -0.04 1.49 1.19 2wcvJ1 ILE 26 HG13 0.08 0.08 -0.02 -0.04 1.21 1.32 2wcvJ1 ILE 26 HG23 -0.52 0.01 -0.04 -0.04 0.93 0.34 2wcvJ1 ILE 26 HD13 0.15 -0.01 -0.16 -0.04 0.88 0.82 2wcvJ1 ILE 27 H -0.02 0.51 0.35 -0.55 8.25 8.54 2wcvJ1 ILE 27 HA -0.19 0.29 1.21 -0.75 4.18 4.73 2wcvJ1 ILE 27 HB -0.01 0.01 0.16 -0.04 1.89 2.01 2wcvJ1 ILE 27 HG12 -0.21 0.01 -0.14 -0.04 1.49 1.11 2wcvJ1 ILE 27 HG13 -0.11 -0.01 -0.25 -0.04 1.21 0.80 2wcvJ1 ILE 27 HG23 -0.10 -0.03 -0.30 -0.04 0.93 0.45 2wcvJ1 ILE 27 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.64 2wcvJ1 PHE 28 H -0.06 0.74 0.32 -0.55 8.34 8.79 2wcvJ1 PHE 28 HA -0.07 0.22 0.90 -0.75 4.62 4.92 2wcvJ1 PHE 28 HB2 -0.10 0.01 0.25 -0.04 3.15 3.27 2wcvJ1 PHE 28 HB3 -0.11 -0.06 0.11 -0.04 3.06 2.96 2wcvJ1 PHE 28 HD2 -0.12 0.04 -0.21 -0.04 7.28 6.95 2wcvJ1 PHE 28 HE2 -0.16 0.02 -0.20 -0.04 7.38 7.00 2wcvJ1 PHE 28 HZ -0.26 0.06 -0.15 -0.04 7.32 6.92 2wcvJ1 SER 29 H 0.05 0.46 0.07 -0.55 8.46 8.50 2wcvJ1 SER 29 HA -0.10 0.06 0.90 -0.75 4.49 4.59 2wcvJ1 SER 29 HB2 -0.36 -0.12 0.10 -0.04 3.95 3.52 2wcvJ1 SER 29 HB3 -0.35 0.03 -0.08 -0.04 3.93 3.48 2wcvJ1 ASP 30 H 0.02 -0.02 0.08 -0.55 8.40 7.93 2wcvJ1 ASP 30 HA 0.02 0.07 0.56 -0.75 4.63 4.53 2wcvJ1 ASP 30 HB2 0.03 0.33 0.08 -0.04 2.71 3.11 2wcvJ1 ASP 30 HB3 0.07 -0.10 0.00 -0.04 2.70 2.63 2wcvJ1 ALA 31 H -0.11 0.93 0.21 -0.55 8.40 8.89 2wcvJ1 ALA 31 HA -0.04 0.18 0.44 -0.75 4.34 4.16 2wcvJ1 ALA 31 HB3 -0.23 -0.02 0.04 -0.04 1.41 1.16 2wcvJ1 HIS 32 H -0.04 -0.06 -0.46 -0.55 8.41 7.32 2wcvJ1 HIS 32 HA 0.04 0.27 0.81 -0.75 4.63 4.99 2wcvJ1 HIS 32 HB2 0.01 -0.10 -0.02 -0.04 3.26 3.11 2wcvJ1 HIS 32 HB3 -0.00 0.01 0.09 -0.04 3.20 3.26 2wcvJ1 HIS 32 HD2 0.00 0.05 -0.07 -0.04 6.97 6.91 2wcvJ1 HIS 32 HE1 -0.01 0.23 0.08 -0.04 7.75 8.00 2wcvJ1 PHE 33 H 0.24 0.28 -0.21 -0.55 8.34 8.10 2wcvJ1 PHE 33 HA 0.07 0.09 0.42 -0.75 4.62 4.45 2wcvJ1 PHE 33 HB2 0.07 -0.18 0.11 -0.04 3.15 3.11 2wcvJ1 PHE 33 HB3 0.05 0.05 0.02 -0.04 3.06 3.15 2wcvJ1 PHE 33 HD2 0.11 -0.07 -0.11 -0.04 7.28 7.16 2wcvJ1 PHE 33 HE2 0.36 0.04 -0.13 -0.04 7.38 7.61 2wcvJ1 PHE 33 HZ 0.44 0.07 -0.15 -0.04 7.32 7.64 2wcvJ1 PRO 34 HA -0.13 0.14 0.53 -0.51 4.44 4.47 2wcvJ1 PRO 34 HB2 -0.34 0.00 0.16 -0.04 2.28 2.06 2wcvJ1 PRO 34 HB3 -0.24 0.07 0.09 -0.04 2.02 1.90 2wcvJ1 PRO 34 HG2 -1.13 0.04 0.01 -0.04 2.03 0.91 2wcvJ1 PRO 34 HG3 -0.75 0.04 0.05 -0.04 2.03 1.33 2wcvJ1 PRO 34 HD2 -1.08 0.01 0.15 -0.04 3.68 2.72 2wcvJ1 PRO 34 HD3 -0.25 0.22 0.17 -0.04 3.65 3.74 2wcvJ1 ALA 35 H 0.02 0.55 -0.43 -0.55 8.40 7.99 2wcvJ1 ALA 35 HA 0.09 0.08 0.25 -0.75 4.34 4.01 2wcvJ1 ALA 35 HB3 0.05 0.01 -0.05 -0.04 1.41 1.38 2wcvJ1 HIS 36 H 0.04 0.09 -0.19 -0.55 8.41 7.81 2wcvJ1 HIS 36 HA 0.01 0.21 0.43 -0.75 4.63 4.52 2wcvJ1 HIS 36 HB2 -0.02 -0.02 -0.00 -0.04 3.26 3.18 2wcvJ1 HIS 36 HB3 -0.01 0.05 0.05 -0.04 3.20 3.25 2wcvJ1 HIS 36 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 2wcvJ1 HIS 36 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 2wcvJ1 SER 37 H -0.04 0.23 -0.39 -0.55 8.46 7.71 2wcvJ1 SER 37 HA -0.00 0.21 0.81 -0.75 4.49 4.76 2wcvJ1 SER 37 HB2 -0.04 0.01 0.08 -0.04 3.95 3.95 2wcvJ1 SER 37 HB3 -0.03 -0.06 -0.04 -0.04 3.93 3.76 2wcvJ1 MET 38 H -0.06 0.19 -0.28 -0.55 8.47 7.77 2wcvJ1 MET 38 HA -0.05 -0.01 0.34 -0.75 4.52 4.04 2wcvJ1 MET 38 HB2 -0.02 0.04 0.08 -0.04 2.15 2.22 2wcvJ1 MET 38 HB3 0.03 0.13 -0.12 -0.04 2.03 2.04 2wcvJ1 MET 38 HG2 0.18 -0.11 -0.14 -0.04 2.63 2.53 2wcvJ1 MET 38 HG3 0.07 0.03 -0.45 -0.04 2.56 2.17 2wcvJ1 MET 38 HE3 -0.68 -0.04 -0.14 -0.04 2.10 1.20 2wcvJ1 GLY 39 H -0.00 0.14 -0.26 -0.55 8.43 7.76 2wcvJ1 GLY 39 HA2 -0.00 -0.07 0.23 -0.51 4.01 3.65 2wcvJ1 GLY 39 HA3 -0.00 0.25 0.85 -0.51 4.01 4.59 2wcvJ1 PRO 40 HA -0.04 0.01 0.38 -0.51 4.44 4.28 2wcvJ1 PRO 40 HB2 -0.01 -0.07 -0.35 -0.04 2.28 1.81 2wcvJ1 PRO 40 HB3 -0.03 0.41 -0.07 -0.04 2.02 2.29 2wcvJ1 PRO 40 HG2 0.03 -0.13 -0.19 -0.04 2.03 1.69 2wcvJ1 PRO 40 HG3 0.03 0.13 -0.12 -0.04 2.03 2.03 2wcvJ1 PRO 40 HD2 0.02 -0.11 -0.34 -0.04 3.68 3.20 2wcvJ1 PRO 40 HD3 0.00 0.35 -0.04 -0.04 3.65 3.92 2wcvJ1 GLN 41 H -0.05 0.17 0.16 -0.55 8.47 8.21 2wcvJ1 GLN 41 HA 0.00 0.03 0.44 -0.75 4.36 4.07 2wcvJ1 GLN 41 HB2 -0.02 0.01 0.15 -0.04 2.15 2.25 2wcvJ1 GLN 41 HB3 -0.02 0.10 0.19 -0.04 2.02 2.25 2wcvJ1 GLN 41 HG2 0.03 -0.06 -0.49 -0.04 2.40 1.84 2wcvJ1 GLN 41 HG3 0.02 -0.01 0.00 -0.04 2.39 2.37 2wcvJ1 GLN 41 HE21 0.06 -0.01 -0.08 -0.04 6.97 6.90 2wcvJ1 GLN 41 HE22 0.04 -0.02 -0.14 -0.04 7.69 7.52 2wcvJ1 VAL 42 H 0.01 0.14 0.22 -0.55 8.24 8.06 2wcvJ1 VAL 42 HA -0.02 0.33 1.16 -0.75 4.13 4.84 2wcvJ1 VAL 42 HB -0.10 -0.06 0.06 -0.04 2.12 1.99 2wcvJ1 VAL 42 HG13 -0.31 -0.04 -0.21 -0.04 0.97 0.37 2wcvJ1 VAL 42 HG23 -0.22 0.02 -0.27 -0.04 0.95 0.44 2wcvJ1 ILE 43 H 0.01 0.70 0.41 -0.55 8.25 8.82 2wcvJ1 ILE 43 HA 0.03 0.13 0.92 -0.75 4.18 4.50 2wcvJ1 ILE 43 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 2wcvJ1 ILE 43 HG12 0.03 0.02 -0.12 -0.04 1.49 1.38 2wcvJ1 ILE 43 HG13 0.04 -0.01 -0.44 -0.04 1.21 0.77 2wcvJ1 ILE 43 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 2wcvJ1 ILE 43 HD13 0.06 -0.01 -0.21 -0.04 0.88 0.68 2wcvJ1 ARG 44 H 0.03 0.16 0.16 -0.55 8.46 8.25 2wcvJ1 ARG 44 HA 0.02 0.21 0.83 -0.75 4.34 4.66 2wcvJ1 ARG 44 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 2wcvJ1 ARG 44 HB3 0.03 -0.04 0.07 -0.04 1.80 1.82 2wcvJ1 ARG 44 HG2 0.09 0.01 -0.02 -0.04 1.67 1.70 2wcvJ1 ARG 44 HG3 0.07 0.02 0.02 -0.04 1.67 1.73 2wcvJ1 ARG 44 HD2 0.13 0.00 -0.15 -0.04 3.22 3.17 2wcvJ1 ARG 44 HD3 0.30 0.02 -0.06 -0.04 3.22 3.44 2wcvJ1 ALA 45 H -0.01 0.73 0.15 -0.55 8.40 8.73 2wcvJ1 ALA 45 HA -0.03 0.12 0.66 -0.75 4.34 4.33 2wcvJ1 ALA 45 HB3 -0.08 0.02 -0.05 -0.04 1.41 1.26 2wcvJ1 ASP 46 H -0.01 0.19 -0.03 -0.55 8.40 8.00 2wcvJ1 ASP 46 HA -0.02 0.11 0.28 -0.75 4.63 4.25 2wcvJ1 ASP 46 HB2 -0.00 0.01 0.03 -0.04 2.71 2.71 2wcvJ1 ASP 46 HB3 -0.01 0.04 0.06 -0.04 2.70 2.76 2wcvJ1 GLY 47 H -0.02 0.09 -0.29 -0.55 8.43 7.66 2wcvJ1 GLY 47 HA2 -0.02 0.22 0.78 -0.51 4.01 4.48 2wcvJ1 GLY 47 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 2wcvJ1 LEU 48 H -0.04 0.29 -0.23 -0.55 8.37 7.85 2wcvJ1 LEU 48 HA -0.04 0.20 0.93 -0.75 4.35 4.69 2wcvJ1 LEU 48 HB2 -0.08 0.06 0.01 -0.04 1.64 1.59 2wcvJ1 LEU 48 HB3 -0.08 0.01 0.03 -0.04 1.64 1.56 2wcvJ1 LEU 48 HG -0.05 -0.14 -0.29 -0.04 1.64 1.12 2wcvJ1 LEU 48 HD13 -0.09 0.03 -0.04 -0.04 0.93 0.79 2wcvJ1 LEU 48 HD23 -0.04 0.05 -0.07 -0.04 0.89 0.79 2wcvJ1 LEU 49 H -0.04 0.16 0.15 -0.55 8.37 8.09 2wcvJ1 LEU 49 HA -0.02 0.11 0.67 -0.75 4.35 4.36 2wcvJ1 LEU 49 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 2wcvJ1 LEU 49 HB3 0.02 -0.12 0.09 -0.04 1.64 1.59 2wcvJ1 LEU 49 HG 0.02 -0.04 -0.00 -0.04 1.64 1.58 2wcvJ1 LEU 49 HD13 -0.00 0.03 -0.17 -0.04 0.93 0.75 2wcvJ1 LEU 49 HD23 0.04 0.02 0.01 -0.04 0.89 0.91 2wcvJ1 VAL 50 H -0.01 0.14 0.15 -0.55 8.24 7.96 2wcvJ1 VAL 50 HA -0.15 0.14 0.37 -0.75 4.13 3.74 2wcvJ1 VAL 50 HB -0.24 -0.05 0.10 -0.04 2.12 1.89 2wcvJ1 VAL 50 HG13 -0.27 0.05 -0.06 -0.04 0.97 0.65 2wcvJ1 VAL 50 HG23 0.03 0.05 -0.08 -0.04 0.95 0.91 2wcvJ1 SER 51 H -0.10 0.03 -0.18 -0.55 8.46 7.66 2wcvJ1 SER 51 HA -0.21 0.13 0.31 -0.75 4.49 3.96 2wcvJ1 SER 51 HB2 0.02 0.15 -0.08 -0.04 3.95 4.00 2wcvJ1 SER 51 HB3 0.09 0.03 -0.10 -0.04 3.93 3.91 2wcvJ1 ASP 52 H -0.07 0.04 -0.48 -0.55 8.40 7.34 2wcvJ1 ASP 52 HA -0.05 0.11 0.37 -0.75 4.63 4.30 2wcvJ1 ASP 52 HB2 -0.08 0.14 0.13 -0.04 2.71 2.85 2wcvJ1 ASP 52 HB3 -0.06 0.05 -0.03 -0.04 2.70 2.62 2wcvJ1 LEU 53 H -0.17 0.29 -0.15 -0.55 8.37 7.78 2wcvJ1 LEU 53 HA -0.20 0.04 0.36 -0.75 4.35 3.79 2wcvJ1 LEU 53 HB2 -0.42 0.07 0.14 -0.04 1.64 1.39 2wcvJ1 LEU 53 HB3 -0.87 0.03 -0.10 -0.04 1.64 0.66 2wcvJ1 LEU 53 HG -0.40 0.02 -0.06 -0.04 1.64 1.15 2wcvJ1 LEU 53 HD13 -0.20 -0.00 -0.11 -0.04 0.93 0.58 2wcvJ1 LEU 53 HD23 -0.71 -0.00 -0.07 -0.04 0.89 0.06 2wcvJ1 LEU 54 H -0.12 0.53 -0.08 -0.55 8.37 8.16 2wcvJ1 LEU 54 HA 0.10 0.03 0.32 -0.75 4.35 4.05 2wcvJ1 LEU 54 HB2 -0.09 -0.00 0.11 -0.04 1.64 1.61 2wcvJ1 LEU 54 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.55 2wcvJ1 LEU 54 HG -0.13 -0.03 -0.06 -0.04 1.64 1.38 2wcvJ1 LEU 54 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 2wcvJ1 LEU 54 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 2wcvJ1 GLN 55 H -0.04 0.48 -0.18 -0.55 8.47 8.19 2wcvJ1 GLN 55 HA 0.01 0.20 0.30 -0.75 4.36 4.11 2wcvJ1 GLN 55 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.20 2wcvJ1 GLN 55 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2wcvJ1 GLN 55 HG2 -0.00 -0.04 -0.17 -0.04 2.40 2.15 2wcvJ1 GLN 55 HG3 0.00 0.10 0.07 -0.04 2.39 2.52 2wcvJ1 GLN 55 HE21 -0.00 -0.08 -0.03 -0.04 6.97 6.82 2wcvJ1 GLN 55 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 2wcvJ1 ALA 56 H -0.04 0.32 -0.42 -0.55 8.40 7.71 2wcvJ1 ALA 56 HA -0.01 0.06 0.57 -0.75 4.34 4.20 2wcvJ1 ALA 56 HB3 -0.05 -0.04 0.06 -0.04 1.41 1.34 2wcvJ1 ILE 57 H -0.01 0.59 -0.02 -0.55 8.25 8.27 2wcvJ1 ILE 57 HA 0.04 0.14 0.86 -0.75 4.18 4.47 2wcvJ1 ILE 57 HB 0.08 0.05 -0.00 -0.04 1.89 1.98 2wcvJ1 ILE 57 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.30 2wcvJ1 ILE 57 HG13 -0.08 0.03 -0.10 -0.04 1.21 1.02 2wcvJ1 ILE 57 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.87 2wcvJ1 ILE 57 HD13 -0.13 -0.03 -0.13 -0.04 0.88 0.54 2wcvJ1 ILE 58 H 0.05 0.65 0.05 -0.55 8.25 8.45 2wcvJ1 ILE 58 HA 0.13 0.02 0.36 -0.75 4.18 3.93 2wcvJ1 ILE 58 HB 0.05 0.03 0.12 -0.04 1.89 2.05 2wcvJ1 ILE 58 HG12 0.05 0.07 0.07 -0.04 1.49 1.64 2wcvJ1 ILE 58 HG13 0.06 -0.02 -0.03 -0.04 1.21 1.18 2wcvJ1 ILE 58 HG23 0.04 0.04 -0.05 -0.04 0.93 0.92 2wcvJ1 ILE 58 HD13 0.11 -0.01 0.08 -0.04 0.88 1.02 2wcvJ1 PRO 59 HA 0.04 0.11 0.47 -0.51 4.44 4.54 2wcvJ1 PRO 59 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 2wcvJ1 PRO 59 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 2wcvJ1 PRO 59 HG2 0.03 0.04 -0.09 -0.04 2.03 1.97 2wcvJ1 PRO 59 HG3 0.02 0.01 0.00 -0.04 2.03 2.03 2wcvJ1 PRO 59 HD2 0.04 -0.03 -0.69 -0.04 3.68 2.96 2wcvJ1 PRO 59 HD3 0.03 0.17 -0.03 -0.04 3.65 3.78 2wcvJ1 LEU 60 H 0.08 0.44 -0.43 -0.55 8.37 7.92 2wcvJ1 LEU 60 HA 0.04 0.13 0.82 -0.75 4.35 4.58 2wcvJ1 LEU 60 HB2 0.11 0.06 -0.02 -0.04 1.64 1.75 2wcvJ1 LEU 60 HB3 0.06 -0.06 0.05 -0.04 1.64 1.65 2wcvJ1 LEU 60 HG 0.03 -0.03 -0.08 -0.04 1.64 1.52 2wcvJ1 LEU 60 HD13 0.04 -0.06 0.08 -0.04 0.93 0.95 2wcvJ1 LEU 60 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.84 2wcvJ1 PHE 61 H 0.20 0.36 -0.02 -0.55 8.34 8.32 2wcvJ1 PHE 61 HA -0.01 0.11 0.80 -0.75 4.62 4.76 2wcvJ1 PHE 61 HB2 0.03 -0.01 -0.06 -0.04 3.15 3.07 2wcvJ1 PHE 61 HB3 0.02 -0.04 -0.01 -0.04 3.06 2.99 2wcvJ1 PHE 61 HD2 -0.01 -0.02 -0.23 -0.04 7.28 6.98 2wcvJ1 PHE 61 HE2 -0.06 -0.01 -0.30 -0.04 7.38 6.96 2wcvJ1 PHE 61 HZ -0.08 0.01 -0.19 -0.04 7.32 7.01 2wcvJ1 GLU 62 H -0.31 0.16 0.10 -0.55 8.60 8.01 2wcvJ1 GLU 62 HA -0.05 0.12 0.48 -0.75 4.29 4.09 2wcvJ1 GLU 62 HB2 -0.11 0.04 -0.02 -0.04 2.09 1.96 2wcvJ1 GLU 62 HB3 -0.22 -0.05 -0.10 -0.04 1.99 1.58 2wcvJ1 GLU 62 HG2 -0.09 0.01 -0.65 -0.04 2.34 1.57 2wcvJ1 GLU 62 HG3 -0.08 0.05 -0.29 -0.04 2.34 1.99 2wcvJ1 LEU 63 H 0.01 0.15 0.17 -0.55 8.37 8.15 2wcvJ1 LEU 63 HA 0.07 0.31 0.86 -0.75 4.35 4.83 2wcvJ1 LEU 63 HB2 0.05 -0.04 0.10 -0.04 1.64 1.72 2wcvJ1 LEU 63 HB3 0.08 0.01 0.09 -0.04 1.64 1.77 2wcvJ1 LEU 63 HG 0.16 0.13 -0.06 -0.04 1.64 1.82 2wcvJ1 LEU 63 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2wcvJ1 LEU 63 HD23 0.23 0.02 -0.05 -0.04 0.89 1.05 2wcvJ1 ASP 64 H 0.08 0.53 0.12 -0.55 8.40 8.58 2wcvJ1 ASP 64 HA 0.12 -0.12 0.36 -0.75 4.63 4.24 2wcvJ1 ASP 64 HB2 0.11 0.15 -0.28 -0.04 2.71 2.65 2wcvJ1 ASP 64 HB3 0.11 0.14 -0.04 -0.04 2.70 2.86 2wcvJ1 SER 65 H 0.22 0.07 0.23 -0.55 8.46 8.43 2wcvJ1 SER 65 HA 0.02 0.23 0.81 -0.75 4.49 4.79 2wcvJ1 SER 65 HB2 -0.08 -0.00 0.14 -0.04 3.95 3.97 2wcvJ1 SER 65 HB3 -0.00 0.08 0.06 -0.04 3.93 4.02 2wcvJ1 TYR 66 H 0.38 0.02 -0.03 -0.55 8.29 8.11 2wcvJ1 TYR 66 HA 0.04 0.19 0.76 -0.75 4.56 4.81 2wcvJ1 TYR 66 HB2 0.16 0.00 0.03 -0.04 3.06 3.21 2wcvJ1 TYR 66 HB3 0.06 0.03 0.09 -0.04 2.98 3.11 2wcvJ1 TYR 66 HD2 0.08 -0.10 0.02 -0.04 7.15 7.12 2wcvJ1 TYR 66 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.76 2wcvJ1 ALA 67 H 0.12 0.26 -0.29 -0.55 8.40 7.95 2wcvJ1 ALA 67 HA 0.05 0.09 0.36 -0.75 4.34 4.09 2wcvJ1 ALA 67 HB3 0.05 0.04 -0.13 -0.04 1.41 1.33 2wcvJ1 PRO 68 HA 0.03 0.09 0.42 -0.51 4.44 4.48 2wcvJ1 PRO 68 HB2 0.03 0.03 -0.05 -0.04 2.28 2.26 2wcvJ1 PRO 68 HB3 0.03 -0.00 0.07 -0.04 2.02 2.07 2wcvJ1 PRO 68 HG2 0.03 0.04 0.03 -0.04 2.03 2.08 2wcvJ1 PRO 68 HG3 0.02 0.00 0.03 -0.04 2.03 2.04 2wcvJ1 PRO 68 HD2 0.03 0.10 0.15 -0.04 3.68 3.92 2wcvJ1 PRO 68 HD3 0.03 0.10 0.10 -0.04 3.65 3.84 2wcvJ1 PRO 69 HA 0.05 0.07 0.73 -0.51 4.44 4.79 2wcvJ1 PRO 69 HB2 0.08 -0.03 0.16 -0.04 2.28 2.45 2wcvJ1 PRO 69 HB3 0.07 0.08 0.24 -0.04 2.02 2.37 2wcvJ1 PRO 69 HG2 0.05 -0.00 0.11 -0.04 2.03 2.15 2wcvJ1 PRO 69 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 2wcvJ1 PRO 69 HD2 0.04 -0.00 0.27 -0.04 3.68 3.94 2wcvJ1 PRO 69 HD3 0.04 0.34 0.25 -0.04 3.65 4.24 2wcvJ1 LEU 70 H 0.04 0.19 0.01 -0.55 8.37 8.06 2wcvJ1 LEU 70 HA 0.02 0.39 1.11 -0.75 4.35 5.12 2wcvJ1 LEU 70 HB2 0.04 0.11 0.13 -0.04 1.64 1.88 2wcvJ1 LEU 70 HB3 0.05 -0.07 -0.02 -0.04 1.64 1.56 2wcvJ1 LEU 70 HG 0.04 -0.06 -0.20 -0.04 1.64 1.39 2wcvJ1 LEU 70 HD13 0.05 0.02 -0.13 -0.04 0.93 0.83 2wcvJ1 LEU 70 HD23 0.01 0.05 -0.03 -0.04 0.89 0.88 2wcvJ1 VAL 71 H 0.04 0.61 0.26 -0.55 8.24 8.61 2wcvJ1 VAL 71 HA 0.08 0.30 1.07 -0.75 4.13 4.83 2wcvJ1 VAL 71 HB 0.06 -0.05 0.02 -0.04 2.12 2.11 2wcvJ1 VAL 71 HG13 0.15 -0.01 -0.22 -0.04 0.97 0.85 2wcvJ1 VAL 71 HG23 0.03 0.01 -0.34 -0.04 0.95 0.61 2wcvJ1 MET 72 H 0.10 0.76 0.40 -0.55 8.47 9.18 2wcvJ1 MET 72 HA 0.14 0.20 0.89 -0.75 4.52 5.00 2wcvJ1 MET 72 HB2 0.02 -0.01 -0.04 -0.04 2.15 2.08 2wcvJ1 MET 72 HB3 -0.00 0.01 0.14 -0.04 2.03 2.13 2wcvJ1 MET 72 HG2 0.14 0.15 0.06 -0.04 2.63 2.94 2wcvJ1 MET 72 HG3 0.10 -0.06 -0.24 -0.04 2.56 2.32 2wcvJ1 MET 72 HE3 -0.06 0.03 -0.03 -0.04 2.10 2.00 2wcvJ1 MET 73 H -0.17 0.25 0.11 -0.55 8.47 8.11 2wcvJ1 MET 73 HA -0.11 0.21 0.81 -0.75 4.52 4.68 2wcvJ1 MET 73 HB2 -0.85 -0.01 -0.01 -0.04 2.15 1.24 2wcvJ1 MET 73 HB3 -0.11 -0.09 0.09 -0.04 2.03 1.89 2wcvJ1 MET 73 HG2 -0.02 0.18 -0.23 -0.04 2.63 2.52 2wcvJ1 MET 73 HG3 -0.12 0.00 -0.03 -0.04 2.56 2.37 2wcvJ1 MET 73 HE3 -0.06 0.02 -0.01 -0.04 2.10 2.00 2wcvJ1 ALA 74 H -0.09 0.58 0.18 -0.55 8.40 8.52 2wcvJ1 ALA 74 HA -0.22 0.12 0.62 -0.75 4.34 4.10 2wcvJ1 ALA 74 HB3 -0.09 -0.02 -0.16 -0.04 1.41 1.10 2wcvJ1 ALA 75 H -0.36 0.11 0.03 -0.55 8.40 7.64 2wcvJ1 ALA 75 HA -1.14 -0.02 0.27 -0.75 4.34 2.69 2wcvJ1 ALA 75 HB3 -0.24 0.04 -0.19 -0.04 1.41 0.98 2wcvJ1 VAL 76 H 0.03 0.07 0.13 -0.55 8.24 7.92 2wcvJ1 VAL 76 HA -0.06 -0.05 0.46 -0.75 4.13 3.72 2wcvJ1 VAL 76 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 2wcvJ1 VAL 76 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 2wcvJ1 VAL 76 HG23 0.06 -0.01 0.10 -0.04 0.95 1.05 2wcvJ1 GLU 77 H -0.04 0.04 0.17 -0.55 8.60 8.22 2wcvJ1 GLU 77 HA -0.03 0.04 0.30 -0.75 4.29 3.84 2wcvJ1 GLU 77 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 2wcvJ1 GLU 77 HB3 -0.01 -0.04 0.18 -0.04 1.99 2.08 2wcvJ1 GLU 77 HG2 -0.01 0.00 -0.06 -0.04 2.34 2.24 2wcvJ1 GLU 77 HG3 -0.01 0.04 -0.07 -0.04 2.34 2.26 2wcvJ1 GLY 78 H -0.03 0.18 0.01 -0.55 8.43 8.05 2wcvJ1 GLY 78 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.82 2wcvJ1 GLY 78 HA3 -0.00 0.08 0.77 -0.51 4.01 4.35 2wcvJ1 ASP 79 H 0.01 0.14 0.06 -0.55 8.40 8.07 2wcvJ1 ASP 79 HA 0.01 0.03 0.40 -0.75 4.63 4.32 2wcvJ1 ASP 79 HB2 0.06 -0.05 0.17 -0.04 2.71 2.85 2wcvJ1 ASP 79 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 2wcvJ1 THR 80 H 0.03 0.04 0.15 -0.55 8.28 7.95 2wcvJ1 THR 80 HA -0.03 0.23 0.73 -0.75 4.39 4.56 2wcvJ1 THR 80 HB 0.01 -0.03 0.01 -0.04 4.32 4.26 2wcvJ1 THR 80 HG23 -0.02 -0.04 0.13 -0.04 1.22 1.26 2wcvJ1 LEU 81 H -0.03 0.26 0.17 -0.55 8.37 8.22 2wcvJ1 LEU 81 HA 0.03 0.12 0.81 -0.75 4.35 4.56 2wcvJ1 LEU 81 HB2 -0.18 -0.05 -0.06 -0.04 1.64 1.31 2wcvJ1 LEU 81 HB3 -0.08 0.00 0.07 -0.04 1.64 1.60 2wcvJ1 LEU 81 HG -0.07 0.10 -0.10 -0.04 1.64 1.53 2wcvJ1 LEU 81 HD13 -0.24 -0.00 0.05 -0.04 0.93 0.70 2wcvJ1 LEU 81 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.69 2wcvJ1 ASP 82 H 0.06 0.19 0.12 -0.55 8.40 8.22 2wcvJ1 ASP 82 HA -0.00 0.16 0.63 -0.75 4.63 4.66 2wcvJ1 ASP 82 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 2wcvJ1 ASP 82 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 2wcvJ1 PRO 83 HA -0.04 0.14 0.53 -0.51 4.44 4.56 2wcvJ1 PRO 83 HB2 -0.02 0.06 0.01 -0.04 2.28 2.28 2wcvJ1 PRO 83 HB3 -0.02 0.10 0.12 -0.04 2.02 2.17 2wcvJ1 PRO 83 HG2 -0.02 -0.12 0.18 -0.04 2.03 2.03 2wcvJ1 PRO 83 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 2wcvJ1 PRO 83 HD2 -0.01 0.04 0.30 -0.04 3.68 3.97 2wcvJ1 PRO 83 HD3 -0.01 0.31 0.32 -0.04 3.65 4.22 2wcvJ1 GLU 84 H -0.02 0.16 0.04 -0.55 8.60 8.23 2wcvJ1 GLU 84 HA -0.03 0.11 0.40 -0.75 4.29 4.02 2wcvJ1 GLU 84 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 2wcvJ1 GLU 84 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 2wcvJ1 GLU 84 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 2wcvJ1 GLU 84 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 2wcvJ1 VAL 85 H -0.07 0.09 -0.35 -0.55 8.24 7.36 2wcvJ1 VAL 85 HA -0.14 -0.01 0.32 -0.75 4.13 3.54 2wcvJ1 VAL 85 HB -0.18 0.17 0.05 -0.04 2.12 2.12 2wcvJ1 VAL 85 HG13 -0.42 0.02 -0.14 -0.04 0.97 0.39 2wcvJ1 VAL 85 HG23 -0.04 -0.02 -0.00 -0.04 0.95 0.84 2wcvJ1 GLU 86 H -0.18 0.26 -0.17 -0.55 8.60 7.96 2wcvJ1 GLU 86 HA -0.36 0.06 0.38 -0.75 4.29 3.61 2wcvJ1 GLU 86 HB2 -0.12 0.02 0.10 -0.04 2.09 2.04 2wcvJ1 GLU 86 HB3 -0.08 0.08 0.06 -0.04 1.99 2.01 2wcvJ1 GLU 86 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.22 2wcvJ1 GLU 86 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 2wcvJ1 ARG 87 H -0.07 0.31 -0.25 -0.55 8.46 7.90 2wcvJ1 ARG 87 HA 0.00 0.07 0.50 -0.75 4.34 4.16 2wcvJ1 ARG 87 HB2 -0.02 0.01 0.09 -0.04 1.90 1.95 2wcvJ1 ARG 87 HB3 -0.01 0.04 0.14 -0.04 1.80 1.93 2wcvJ1 ARG 87 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 2wcvJ1 ARG 87 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 2wcvJ1 ARG 87 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2wcvJ1 ARG 87 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2wcvJ1 ARG 88 H -0.01 0.61 -0.01 -0.55 8.46 8.50 2wcvJ1 ARG 88 HA 0.07 0.05 0.39 -0.75 4.34 4.09 2wcvJ1 ARG 88 HB2 0.06 -0.03 0.08 -0.04 1.90 1.96 2wcvJ1 ARG 88 HB3 0.10 0.12 0.13 -0.04 1.80 2.11 2wcvJ1 ARG 88 HG2 0.23 -0.07 -0.21 -0.04 1.67 1.58 2wcvJ1 ARG 88 HG3 0.10 0.05 -0.01 -0.04 1.67 1.76 2wcvJ1 ARG 88 HD2 0.08 -0.08 -0.04 -0.04 3.22 3.15 2wcvJ1 ARG 88 HD3 0.06 0.04 -0.02 -0.04 3.22 3.26 2wcvJ1 TYR 89 H 0.18 0.35 -0.33 -0.55 8.29 7.94 2wcvJ1 TYR 89 HA 0.02 -0.03 0.40 -0.75 4.56 4.20 2wcvJ1 TYR 89 HB2 0.02 0.18 0.13 -0.04 3.06 3.35 2wcvJ1 TYR 89 HB3 0.03 0.01 -0.04 -0.04 2.98 2.94 2wcvJ1 TYR 89 HD2 0.02 -0.05 -0.11 -0.04 7.15 6.97 2wcvJ1 TYR 89 HE2 0.02 -0.00 -0.08 -0.04 6.85 6.75 2wcvJ1 ARG 90 H 0.12 0.41 -0.13 -0.55 8.46 8.31 2wcvJ1 ARG 90 HA 0.08 0.05 0.42 -0.75 4.34 4.14 2wcvJ1 ARG 90 HB2 0.05 0.11 0.23 -0.04 1.90 2.25 2wcvJ1 ARG 90 HB3 0.04 -0.01 0.01 -0.04 1.80 1.80 2wcvJ1 ARG 90 HG2 0.05 0.03 0.05 -0.04 1.67 1.76 2wcvJ1 ARG 90 HG3 0.05 0.09 0.10 -0.04 1.67 1.87 2wcvJ1 ARG 90 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 2wcvJ1 ARG 90 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 2wcvJ1 ASN 91 H 0.06 0.44 -0.18 -0.55 8.53 8.31 2wcvJ1 ASN 91 HA 0.03 0.12 0.45 -0.75 4.76 4.61 2wcvJ1 ASN 91 HB2 0.04 0.03 0.03 -0.04 2.88 2.94 2wcvJ1 ASN 91 HB3 0.03 -0.02 0.13 -0.04 2.79 2.89 2wcvJ1 ASN 91 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.94 2wcvJ1 ASN 91 HD22 0.02 0.06 -0.01 -0.04 7.74 7.78 2wcvJ1 ALA 92 H 0.06 0.25 -0.80 -0.55 8.40 7.37 2wcvJ1 ALA 92 HA 0.02 0.11 0.72 -0.75 4.34 4.44 2wcvJ1 ALA 92 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 2wcvJ1 LEU 93 H 0.05 0.40 0.08 -0.55 8.37 8.36 2wcvJ1 LEU 93 HA 0.03 0.06 0.40 -0.75 4.35 4.09 2wcvJ1 LEU 93 HB2 0.05 0.03 0.11 -0.04 1.64 1.78 2wcvJ1 LEU 93 HB3 0.04 0.06 0.02 -0.04 1.64 1.72 2wcvJ1 LEU 93 HG 0.04 0.01 -0.02 -0.04 1.64 1.62 2wcvJ1 LEU 93 HD13 0.02 0.07 -0.03 -0.04 0.93 0.95 2wcvJ1 LEU 93 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2wcvJ1 SER 94 H 0.03 0.39 -0.24 -0.55 8.46 8.10 2wcvJ1 SER 94 HA 0.02 0.33 0.82 -0.75 4.49 4.90 2wcvJ1 SER 94 HB2 0.03 0.06 0.19 -0.04 3.95 4.18 2wcvJ1 SER 94 HB3 0.02 -0.09 0.04 -0.04 3.93 3.87 2wcvJ1 LEU 95 H 0.02 -0.10 0.04 -0.55 8.37 7.78 2wcvJ1 LEU 95 HA 0.01 0.11 0.64 -0.75 4.35 4.36 2wcvJ1 LEU 95 HB2 0.01 0.07 -0.08 -0.04 1.64 1.61 2wcvJ1 LEU 95 HB3 0.01 -0.08 0.02 -0.04 1.64 1.56 2wcvJ1 LEU 95 HG 0.02 -0.06 -0.97 -0.04 1.64 0.59 2wcvJ1 LEU 95 HD13 0.01 0.05 0.09 -0.04 0.93 1.04 2wcvJ1 LEU 95 HD23 0.01 -0.01 0.16 -0.04 0.89 1.02 2wcvJ1 GLN 96 H 0.02 -0.09 0.23 -0.55 8.47 8.07 2wcvJ1 GLN 96 HA 0.01 0.10 0.52 -0.75 4.36 4.23 2wcvJ1 GLN 96 HB2 0.01 -0.03 0.18 -0.04 2.15 2.27 2wcvJ1 GLN 96 HB3 0.01 0.05 -0.18 -0.04 2.02 1.86 2wcvJ1 GLN 96 HG2 0.01 0.03 -0.07 -0.04 2.40 2.33 2wcvJ1 GLN 96 HG3 0.02 0.08 -0.29 -0.04 2.39 2.15 2wcvJ1 GLN 96 HE21 0.01 -0.00 0.04 -0.04 6.97 6.98 2wcvJ1 GLN 96 HE22 0.01 0.00 0.07 -0.04 7.69 7.73 2wcvJ1 ALA 97 H 0.02 -0.09 0.23 -0.55 8.40 8.01 2wcvJ1 ALA 97 HA 0.02 0.11 0.63 -0.75 4.34 4.34 2wcvJ1 ALA 97 HB3 0.03 0.06 -0.03 -0.04 1.41 1.42 2wcvJ1 PRO 98 HA 0.02 -0.02 0.41 -0.51 4.44 4.33 2wcvJ1 PRO 98 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2wcvJ1 PRO 98 HB3 0.01 -0.01 0.05 -0.04 2.02 2.04 2wcvJ1 PRO 98 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2wcvJ1 PRO 98 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 2wcvJ1 PRO 98 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 2wcvJ1 PRO 98 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 2wcvJ1 CYS 99 H 0.02 0.09 0.14 -0.55 8.50 8.20 2wcvJ1 CYS 99 HA 0.04 0.29 1.02 -0.75 4.58 5.17 2wcvJ1 CYS 99 HB2 0.03 0.06 -0.25 -0.04 2.97 2.78 2wcvJ1 CYS 99 HB3 0.03 -0.09 0.10 -0.04 2.97 2.97 2wcvJ1 PRO 100 HA 0.02 0.03 0.46 -0.51 4.44 4.44 2wcvJ1 PRO 100 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 2wcvJ1 PRO 100 HB3 0.03 -0.01 0.15 -0.04 2.02 2.15 2wcvJ1 PRO 100 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 2wcvJ1 PRO 100 HG3 0.03 0.03 -0.02 -0.04 2.03 2.02 2wcvJ1 PRO 100 HD2 0.04 0.09 0.15 -0.04 3.68 3.92 2wcvJ1 PRO 100 HD3 0.04 0.32 0.12 -0.04 3.65 4.08 2wcvJ1 ASP 101 H 0.02 0.06 0.16 -0.55 8.40 8.09 2wcvJ1 ASP 101 HA 0.02 0.09 0.52 -0.75 4.63 4.51 2wcvJ1 ASP 101 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 2wcvJ1 ASP 101 HB3 0.01 0.01 0.04 -0.04 2.70 2.73 2wcvJ1 ILE 102 H 0.02 0.12 0.16 -0.55 8.25 8.01 2wcvJ1 ILE 102 HA 0.04 0.32 0.96 -0.75 4.18 4.74 2wcvJ1 ILE 102 HB 0.03 -0.07 0.11 -0.04 1.89 1.91 2wcvJ1 ILE 102 HG12 0.06 0.06 -0.15 -0.04 1.49 1.42 2wcvJ1 ILE 102 HG13 0.05 0.06 -0.15 -0.04 1.21 1.12 2wcvJ1 ILE 102 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 2wcvJ1 ILE 102 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 2wcvJ1 ILE 103 H 0.04 0.59 0.32 -0.55 8.25 8.65 2wcvJ1 ILE 103 HA 0.02 0.16 0.94 -0.75 4.18 4.55 2wcvJ1 ILE 103 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 2wcvJ1 ILE 103 HG12 0.04 0.20 0.07 -0.04 1.49 1.75 2wcvJ1 ILE 103 HG13 0.05 -0.06 -0.35 -0.04 1.21 0.80 2wcvJ1 ILE 103 HG23 0.02 0.02 -0.15 -0.04 0.93 0.77 2wcvJ1 ILE 103 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.79 2wcvJ1 ARG 104 H 0.01 0.21 0.17 -0.55 8.46 8.30 2wcvJ1 ARG 104 HA 0.05 0.33 0.93 -0.75 4.34 4.91 2wcvJ1 ARG 104 HB2 -0.03 -0.06 -0.12 -0.04 1.90 1.66 2wcvJ1 ARG 104 HB3 -0.04 -0.00 -0.47 -0.04 1.80 1.24 2wcvJ1 ARG 104 HG2 -0.01 0.08 -0.60 -0.04 1.67 1.10 2wcvJ1 ARG 104 HG3 -0.02 -0.01 -0.22 -0.04 1.67 1.39 2wcvJ1 ARG 104 HD2 -0.05 0.01 -0.14 -0.04 3.22 3.00 2wcvJ1 ARG 104 HD3 -0.08 -0.08 -0.12 -0.04 3.22 2.90 2wcvJ1 ILE 105 H 0.09 0.57 0.31 -0.55 8.25 8.67 2wcvJ1 ILE 105 HA 0.04 0.18 0.86 -0.75 4.18 4.51 2wcvJ1 ILE 105 HB 0.09 -0.10 0.07 -0.04 1.89 1.90 2wcvJ1 ILE 105 HG12 0.26 0.12 -0.07 -0.04 1.49 1.76 2wcvJ1 ILE 105 HG13 0.28 -0.01 -0.24 -0.04 1.21 1.20 2wcvJ1 ILE 105 HG23 0.06 0.02 -0.23 -0.04 0.93 0.74 2wcvJ1 ILE 105 HD13 0.08 0.01 -0.23 -0.04 0.88 0.69 2wcvJ1 ASN 106 H 0.05 0.16 0.14 -0.55 8.53 8.33 2wcvJ1 ASN 106 HA -0.01 0.14 0.44 -0.75 4.76 4.57 2wcvJ1 ASN 106 HB2 0.03 0.13 0.15 -0.04 2.88 3.15 2wcvJ1 ASN 106 HB3 0.07 0.02 0.15 -0.04 2.79 2.98 2wcvJ1 ASN 106 HD21 -0.05 0.05 0.12 -0.04 7.03 7.11 2wcvJ1 ASN 106 HD22 -0.03 0.08 0.18 -0.04 7.74 7.93 2wcvJ1 ARG 107 H -0.08 0.21 0.19 -0.55 8.46 8.23 2wcvJ1 ARG 107 HA -0.15 0.11 0.42 -0.75 4.34 3.96 2wcvJ1 ARG 107 HB2 -0.14 0.09 0.17 -0.04 1.90 1.98 2wcvJ1 ARG 107 HB3 -0.34 -0.06 0.16 -0.04 1.80 1.52 2wcvJ1 ARG 107 HG2 -0.98 0.02 -0.16 -0.04 1.67 0.51 2wcvJ1 ARG 107 HG3 -0.30 0.00 0.04 -0.04 1.67 1.37 2wcvJ1 ARG 107 HD2 -0.11 -0.01 0.04 -0.04 3.22 3.10 2wcvJ1 ARG 107 HD3 -0.36 0.01 0.00 -0.04 3.22 2.83 2wcvJ1 PHE 108 H -0.05 0.09 -0.07 -0.55 8.34 7.76 2wcvJ1 PHE 108 HA -0.10 0.13 0.42 -0.75 4.62 4.31 2wcvJ1 PHE 108 HB2 -0.01 -0.07 0.10 -0.04 3.15 3.12 2wcvJ1 PHE 108 HB3 0.02 0.09 -0.07 -0.04 3.06 3.06 2wcvJ1 PHE 108 HD2 0.06 -0.01 0.04 -0.04 7.28 7.33 2wcvJ1 PHE 108 HE2 0.07 0.04 0.00 -0.04 7.38 7.45 2wcvJ1 PHE 108 HZ 0.05 0.03 -0.00 -0.04 7.32 7.36 2wcvJ1 ALA 109 H 0.15 -0.01 -0.31 -0.55 8.40 7.68 2wcvJ1 ALA 109 HA 0.11 0.09 0.35 -0.75 4.34 4.14 2wcvJ1 ALA 109 HB3 0.09 0.04 0.03 -0.04 1.41 1.53 2wcvJ1 PHE 110 H 0.22 0.58 -0.29 -0.55 8.34 8.30 2wcvJ1 PHE 110 HA 0.10 0.05 0.28 -0.75 4.62 4.30 2wcvJ1 PHE 110 HB2 0.04 0.09 -0.04 -0.04 3.15 3.20 2wcvJ1 PHE 110 HB3 0.08 0.08 0.07 -0.04 3.06 3.24 2wcvJ1 PHE 110 HD2 0.30 0.04 -0.29 -0.04 7.28 7.29 2wcvJ1 PHE 110 HE2 -0.22 0.09 -0.27 -0.04 7.38 6.95 2wcvJ1 PHE 110 HZ -0.11 -0.04 -0.34 -0.04 7.32 6.79 2wcvJ1 TYR 111 H 0.28 0.48 -0.13 -0.55 8.29 8.37 2wcvJ1 TYR 111 HA 0.29 0.02 0.37 -0.75 4.56 4.48 2wcvJ1 TYR 111 HB2 0.26 0.09 0.17 -0.04 3.06 3.53 2wcvJ1 TYR 111 HB3 0.15 0.03 -0.03 -0.04 2.98 3.09 2wcvJ1 TYR 111 HD2 0.35 -0.03 -0.07 -0.04 7.15 7.36 2wcvJ1 TYR 111 HE2 0.11 -0.05 -0.03 -0.04 6.85 6.84 2wcvJ1 GLU 112 H 0.24 0.57 -0.10 -0.55 8.60 8.76 2wcvJ1 GLU 112 HA 0.10 0.06 0.41 -0.75 4.29 4.11 2wcvJ1 GLU 112 HB2 0.09 0.05 0.12 -0.04 2.09 2.31 2wcvJ1 GLU 112 HB3 0.05 -0.00 0.00 -0.04 1.99 2.00 2wcvJ1 GLU 112 HG2 0.06 0.00 0.02 -0.04 2.34 2.38 2wcvJ1 GLU 112 HG3 0.14 0.11 0.06 -0.04 2.34 2.60 2wcvJ1 ARG 113 H 0.06 0.45 -0.33 -0.55 8.46 8.08 2wcvJ1 ARG 113 HA -0.01 0.04 0.39 -0.75 4.34 4.01 2wcvJ1 ARG 113 HB2 -0.05 0.05 0.07 -0.04 1.90 1.94 2wcvJ1 ARG 113 HB3 -0.21 0.12 0.09 -0.04 1.80 1.76 2wcvJ1 ARG 113 HG2 -0.17 -0.05 -0.11 -0.04 1.67 1.30 2wcvJ1 ARG 113 HG3 -0.11 -0.01 -0.13 -0.04 1.67 1.38 2wcvJ1 ARG 113 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 2wcvJ1 ARG 113 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 2wcvJ1 ALA 114 H 0.04 0.50 -0.17 -0.55 8.40 8.23 2wcvJ1 ALA 114 HA -0.01 -0.03 0.33 -0.75 4.34 3.88 2wcvJ1 ALA 114 HB3 0.27 0.00 0.06 -0.04 1.41 1.70 2wcvJ1 GLN 115 H 0.07 0.42 -0.32 -0.55 8.47 8.09 2wcvJ1 GLN 115 HA 0.03 0.12 0.33 -0.75 4.36 4.09 2wcvJ1 GLN 115 HB2 0.04 0.09 0.13 -0.04 2.15 2.37 2wcvJ1 GLN 115 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 2wcvJ1 GLN 115 HG2 0.02 0.27 0.17 -0.04 2.40 2.83 2wcvJ1 GLN 115 HG3 0.07 0.03 0.06 -0.04 2.39 2.51 2wcvJ1 GLN 115 HE21 0.11 -0.11 -0.11 -0.04 6.97 6.82 2wcvJ1 GLN 115 HE22 0.14 -0.04 -0.27 -0.04 7.69 7.48 2wcvJ1 LYS 116 H 0.01 0.30 -0.50 -0.55 8.42 7.67 2wcvJ1 LYS 116 HA -0.00 0.13 0.76 -0.75 4.32 4.45 2wcvJ1 LYS 116 HB2 0.00 0.07 0.05 -0.04 1.87 1.94 2wcvJ1 LYS 116 HB3 0.00 -0.08 0.12 -0.04 1.79 1.79 2wcvJ1 LYS 116 HG2 0.00 -0.05 -0.05 -0.04 1.46 1.33 2wcvJ1 LYS 116 HG3 0.01 0.13 -0.04 -0.04 1.46 1.53 2wcvJ1 LYS 116 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2wcvJ1 LYS 116 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 2wcvJ1 LYS 116 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 2wcvJ1 LYS 116 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 2wcvJ1 ALA 117 H 0.01 0.22 -0.35 -0.55 8.40 7.74 2wcvJ1 ALA 117 HA 0.04 -0.02 0.43 -0.75 4.34 4.03 2wcvJ1 ALA 117 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2wcvJ1 PHE 118 H 0.19 0.55 0.40 -0.55 8.34 8.93 2wcvJ1 PHE 118 HA 0.01 0.08 0.56 -0.75 4.62 4.51 2wcvJ1 PHE 118 HB2 0.02 -0.08 0.21 -0.04 3.15 3.26 2wcvJ1 PHE 118 HB3 0.03 0.00 0.10 -0.04 3.06 3.15 2wcvJ1 PHE 118 HD2 0.03 -0.04 -0.11 -0.04 7.28 7.12 2wcvJ1 PHE 118 HE2 0.02 -0.03 -0.03 -0.04 7.38 7.30 2wcvJ1 PHE 118 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 2wcvJ1 ALA 119 H 0.16 0.24 0.17 -0.55 8.40 8.43 2wcvJ1 ALA 119 HA 0.06 0.23 0.46 -0.75 4.34 4.33 2wcvJ1 ALA 119 HB3 0.18 -0.00 -0.13 -0.04 1.41 1.42 2wcvJ1 ILE 120 H 0.05 0.68 0.26 -0.55 8.25 8.69 2wcvJ1 ILE 120 HA 0.07 0.13 1.01 -0.75 4.18 4.64 2wcvJ1 ILE 120 HB 0.03 0.05 0.08 -0.04 1.89 2.00 2wcvJ1 ILE 120 HG12 0.10 -0.04 -0.09 -0.04 1.49 1.42 2wcvJ1 ILE 120 HG13 0.06 0.02 -0.45 -0.04 1.21 0.80 2wcvJ1 ILE 120 HG23 0.15 -0.06 -0.17 -0.04 0.93 0.81 2wcvJ1 ILE 120 HD13 0.15 0.05 -0.08 -0.04 0.88 0.96 2wcvJ1 VAL 121 H 0.14 0.85 0.32 -0.55 8.24 9.00 2wcvJ1 VAL 121 HA 0.03 0.26 1.04 -0.75 4.13 4.71 2wcvJ1 VAL 121 HB 0.11 -0.01 0.24 -0.04 2.12 2.42 2wcvJ1 VAL 121 HG13 -0.13 -0.01 -0.21 -0.04 0.97 0.57 2wcvJ1 VAL 121 HG23 0.09 -0.00 -0.15 -0.04 0.95 0.84 2wcvJ1 ILE 122 H 0.01 0.41 0.16 -0.55 8.25 8.28 2wcvJ1 ILE 122 HA 0.04 0.04 0.66 -0.75 4.18 4.17 2wcvJ1 ILE 122 HB 0.06 -0.07 -0.00 -0.04 1.89 1.84 2wcvJ1 ILE 122 HG12 0.04 0.02 -0.22 -0.04 1.49 1.28 2wcvJ1 ILE 122 HG13 0.07 0.13 -0.10 -0.04 1.21 1.27 2wcvJ1 ILE 122 HG23 0.03 -0.01 0.05 -0.04 0.93 0.97 2wcvJ1 ILE 122 HD13 0.10 0.00 -0.02 -0.04 0.88 0.92 2wcvJ1 THR 123 H 0.00 0.48 0.16 -0.55 8.28 8.37 2wcvJ1 THR 123 HA -0.04 0.29 0.72 -0.75 4.39 4.61 2wcvJ1 THR 123 HB -0.06 0.16 0.08 -0.04 4.32 4.46 2wcvJ1 THR 123 HG23 -0.10 0.04 -0.14 -0.04 1.22 0.97 2wcvJ1 GLY 124 H -0.04 0.69 0.29 -0.55 8.43 8.83 2wcvJ1 GLY 124 HA2 -0.04 0.14 0.68 -0.51 4.01 4.29 2wcvJ1 GLY 124 HA3 -0.03 0.15 0.33 -0.51 4.01 3.96 2wcvJ1 GLU 125 H -0.02 0.11 -0.28 -0.55 8.60 7.86 2wcvJ1 GLU 125 HA 0.02 -0.02 0.51 -0.75 4.29 4.04 2wcvJ1 GLU 125 HB2 0.03 -0.09 0.18 -0.04 2.09 2.17 2wcvJ1 GLU 125 HB3 0.03 -0.05 0.17 -0.04 1.99 2.09 2wcvJ1 GLU 125 HG2 0.18 0.16 0.03 -0.04 2.34 2.67 2wcvJ1 GLU 125 HG3 0.09 0.02 -0.09 -0.04 2.34 2.32 2wcvJ1 ARG 126 H 0.02 0.08 0.29 -0.55 8.46 8.29 2wcvJ1 ARG 126 HA -0.08 0.16 0.70 -0.75 4.34 4.36 2wcvJ1 ARG 126 HB2 0.03 -0.07 0.13 -0.04 1.90 1.95 2wcvJ1 ARG 126 HB3 0.07 0.00 0.03 -0.04 1.80 1.86 2wcvJ1 ARG 126 HG2 -0.02 0.02 0.01 -0.04 1.67 1.65 2wcvJ1 ARG 126 HG3 -0.01 0.22 0.10 -0.04 1.67 1.94 2wcvJ1 ARG 126 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 2wcvJ1 ARG 126 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 2wcvJ1 ALA 127 H 0.05 -0.04 0.05 -0.55 8.40 7.91 2wcvJ1 ALA 127 HA 0.05 0.06 0.40 -0.75 4.34 4.09 2wcvJ1 ALA 127 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2wcvJ1 LYS 128 H 0.02 0.09 0.17 -0.55 8.42 8.15 2wcvJ1 LYS 128 HA -0.07 0.08 0.60 -0.75 4.32 4.18 2wcvJ1 LYS 128 HB2 -0.03 -0.03 0.15 -0.04 1.87 1.92 2wcvJ1 LYS 128 HB3 -0.41 0.03 0.05 -0.04 1.79 1.42 2wcvJ1 LYS 128 HG2 -0.18 0.04 0.05 -0.04 1.46 1.33 2wcvJ1 LYS 128 HG3 -0.07 0.00 0.08 -0.04 1.46 1.43 2wcvJ1 LYS 128 HD2 -0.07 -0.01 0.04 -0.04 1.69 1.61 2wcvJ1 LYS 128 HD3 -0.20 -0.00 0.04 -0.04 1.68 1.47 2wcvJ1 LYS 128 HE2 -0.21 0.02 0.02 -0.04 2.99 2.78 2wcvJ1 LYS 128 HE3 -0.11 0.01 0.02 -0.04 2.99 2.87 2wcvJ1 TYR 129 H -0.28 0.12 0.17 -0.55 8.29 7.75 2wcvJ1 TYR 129 HA -0.05 -0.03 0.36 -0.75 4.56 4.08 2wcvJ1 TYR 129 HB2 -0.05 0.17 0.11 -0.04 3.06 3.25 2wcvJ1 TYR 129 HB3 -0.08 0.16 0.20 -0.04 2.98 3.22 2wcvJ1 TYR 129 HD2 -0.07 -0.01 -0.12 -0.04 7.15 6.91 2wcvJ1 TYR 129 HE2 -0.06 0.08 -0.02 -0.04 6.85 6.82 2wcvJ1 GLY 130 H 0.05 0.08 -0.09 -0.55 8.43 7.93 2wcvJ1 GLY 130 HA2 0.08 0.20 0.56 -0.51 4.01 4.35 2wcvJ1 GLY 130 HA3 0.13 -0.05 0.18 -0.51 4.01 3.76 2wcvJ1 ASN 131 H -0.01 -0.11 -0.22 -0.55 8.53 7.64 2wcvJ1 ASN 131 HA -0.03 0.16 0.60 -0.75 4.76 4.74 2wcvJ1 ASN 131 HB2 -0.54 -0.03 0.01 -0.04 2.88 2.28 2wcvJ1 ASN 131 HB3 -0.36 0.12 0.01 -0.04 2.79 2.51 2wcvJ1 ASN 131 HD21 0.26 0.01 0.03 -0.04 7.03 7.28 2wcvJ1 ASN 131 HD22 -0.13 0.05 0.03 -0.04 7.74 7.65 2wcvJ1 ILE 132 H 0.09 0.41 0.26 -0.55 8.25 8.46 2wcvJ1 ILE 132 HA 0.19 0.21 0.69 -0.75 4.18 4.51 2wcvJ1 ILE 132 HB 0.23 0.04 -0.22 -0.04 1.89 1.89 2wcvJ1 ILE 132 HG12 0.02 0.09 -0.17 -0.04 1.49 1.39 2wcvJ1 ILE 132 HG13 0.12 -0.01 -0.16 -0.04 1.21 1.12 2wcvJ1 ILE 132 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.88 2wcvJ1 ILE 132 HD13 0.14 -0.02 -0.12 -0.04 0.88 0.84 2wcvJ1 LEU 133 H 0.13 0.84 0.38 -0.55 8.37 9.17 2wcvJ1 LEU 133 HA -0.16 0.19 1.11 -0.75 4.35 4.74 2wcvJ1 LEU 133 HB2 -0.27 -0.09 -0.07 -0.04 1.64 1.17 2wcvJ1 LEU 133 HB3 -0.06 -0.02 0.12 -0.04 1.64 1.64 2wcvJ1 LEU 133 HG -0.14 0.06 -0.15 -0.04 1.64 1.37 2wcvJ1 LEU 133 HD13 -0.25 -0.01 -0.18 -0.04 0.93 0.44 2wcvJ1 LEU 133 HD23 -0.05 0.01 -0.45 -0.04 0.89 0.35 2wcvJ1 LEU 134 H -0.29 0.79 0.43 -0.55 8.37 8.75 2wcvJ1 LEU 134 HA -0.07 0.43 1.17 -0.75 4.35 5.13 2wcvJ1 LEU 134 HB2 -0.62 -0.05 0.14 -0.04 1.64 1.07 2wcvJ1 LEU 134 HB3 -0.21 0.07 -0.03 -0.04 1.64 1.43 2wcvJ1 LEU 134 HG -0.19 0.05 -0.07 -0.04 1.64 1.39 2wcvJ1 LEU 134 HD13 -0.79 -0.07 -0.23 -0.04 0.93 -0.21 2wcvJ1 LEU 134 HD23 -0.39 0.00 -0.10 -0.04 0.89 0.36 2wcvJ1 LYS 135 H 0.09 0.49 0.36 -0.55 8.42 8.80 2wcvJ1 LYS 135 HA 0.09 0.26 0.91 -0.75 4.32 4.82 2wcvJ1 LYS 135 HB2 0.03 0.00 -0.02 -0.04 1.87 1.85 2wcvJ1 LYS 135 HB3 0.07 -0.11 0.16 -0.04 1.79 1.87 2wcvJ1 LYS 135 HG2 0.04 -0.05 -0.11 -0.04 1.46 1.29 2wcvJ1 LYS 135 HG3 0.02 0.17 -0.14 -0.04 1.46 1.46 2wcvJ1 LYS 135 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 2wcvJ1 LYS 135 HD3 0.03 -0.01 -0.21 -0.04 1.68 1.46 2wcvJ1 LYS 135 HE2 -0.01 -0.06 -0.09 -0.04 2.99 2.78 2wcvJ1 LYS 135 HE3 -0.04 -0.09 -0.05 -0.04 2.99 2.78 2wcvJ1 LYS 136 H 0.10 0.73 0.24 -0.55 8.42 8.94 2wcvJ1 LYS 136 HA -0.36 0.27 0.60 -0.75 4.32 4.09 2wcvJ1 LYS 136 HB2 -0.13 -0.02 0.05 -0.04 1.87 1.73 2wcvJ1 LYS 136 HB3 -0.11 0.11 0.07 -0.04 1.79 1.82 2wcvJ1 LYS 136 HG2 -0.31 0.12 -0.15 -0.04 1.46 1.08 2wcvJ1 LYS 136 HG3 -1.01 0.02 0.07 -0.04 1.46 0.50 2wcvJ1 LYS 136 HD2 -0.34 -0.05 -0.08 -0.04 1.69 1.18 2wcvJ1 LYS 136 HD3 -0.21 -0.01 -0.48 -0.04 1.68 0.94 2wcvJ1 LYS 136 HE2 -0.24 -0.12 0.00 -0.04 2.99 2.58 2wcvJ1 LYS 136 HE3 -0.40 -0.11 0.04 -0.04 2.99 2.48 2wcvJ1 GLY 137 H -0.24 0.57 -0.16 -0.55 8.43 8.05 2wcvJ1 GLY 137 HA2 0.08 0.03 0.69 -0.51 4.01 4.30 2wcvJ1 GLY 137 HA3 -0.04 0.18 -0.21 -0.51 4.01 3.43 2wcvJ1 VAL 138 H -0.16 0.13 0.03 -0.55 8.24 7.70 2wcvJ1 VAL 138 HA -0.19 0.15 0.75 -0.75 4.13 4.08 2wcvJ1 VAL 138 HB -0.12 -0.02 0.16 -0.04 2.12 2.10 2wcvJ1 VAL 138 HG13 -0.11 0.03 -0.09 -0.04 0.97 0.77 2wcvJ1 VAL 138 HG23 -0.62 -0.02 -0.02 -0.04 0.95 0.25 2wcvJ1 THR 139 H -0.12 0.22 0.07 -0.55 8.28 7.90 2wcvJ1 THR 139 HA -0.08 0.05 0.30 -0.75 4.39 3.91 2wcvJ1 THR 139 HB -0.07 -0.02 0.13 -0.04 4.32 4.32 2wcvJ1 THR 139 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 2wcvJ1 PRO 140 HA -0.03 0.08 0.22 -0.51 4.44 4.20 2wcvJ1 PRO 140 HB2 -0.02 0.02 0.09 -0.04 2.28 2.33 2wcvJ1 PRO 140 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2wcvJ1 PRO 140 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 2wcvJ1 PRO 140 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 2wcvJ1 PRO 140 HD2 -0.04 0.12 0.13 -0.04 3.68 3.85 2wcvJ1 PRO 140 HD3 -0.05 0.12 0.16 -0.04 3.65 3.84