============================================================================= 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. PHE 14 1.000 7.100 -4.146 -6.457 -99.200 -91.000 HIS 20 0.900 1.673 -8.920 -8.578 -99.200 -91.000 TYR 28 0.840 -3.819 7.717 -5.705 -99.200 -91.000 PHE 29 1.000 -2.359 8.980 3.023 -99.200 -91.000 PHE 53 1.000 -0.640 -8.818 4.695 -99.200 -91.000 TYR 63 0.840 1.352 8.670 7.487 -99.200 -91.000 HIS 85 0.900 -2.693 11.306 15.297 -99.200 -91.000 PHE 96 1.000 1.957 5.044 4.649 -99.200 -91.000 PHE 117 1.000 7.673 -15.983 6.276 -99.200 -91.000 TRP 118 1.040 6.956 -10.595 8.306 -99.200 -91.000 TRP6 118 1.020 7.631 -10.641 6.057 -99.200 -91.000 HIS 129 0.900 6.494 -1.754 -3.930 -99.200 -91.000 HIS 134 0.900 -1.259 11.259 -6.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wicA17 GLY 1 HA2 -0.00 -0.08 0.23 -0.51 4.01 3.65 1wicA17 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 1wicA17 SER 2 H -0.00 0.24 0.18 -0.55 8.46 8.33 1wicA17 SER 2 HA -0.00 0.14 0.61 -0.75 4.49 4.49 1wicA17 SER 2 HB2 -0.00 0.10 -0.27 -0.04 3.95 3.74 1wicA17 SER 2 HB3 -0.00 -0.05 -0.07 -0.04 3.93 3.78 1wicA17 SER 3 H -0.00 0.35 0.23 -0.55 8.46 8.49 1wicA17 SER 3 HA -0.00 0.06 0.36 -0.75 4.49 4.15 1wicA17 SER 3 HB2 -0.00 -0.00 -0.48 -0.04 3.95 3.43 1wicA17 SER 3 HB3 -0.00 -0.02 -0.09 -0.04 3.93 3.77 1wicA17 GLY 4 H -0.00 0.20 0.04 -0.55 8.43 8.12 1wicA17 GLY 4 HA2 -0.00 0.11 0.65 -0.51 4.01 4.25 1wicA17 GLY 4 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1wicA17 SER 5 H -0.01 0.34 0.17 -0.55 8.46 8.42 1wicA17 SER 5 HA -0.01 0.14 0.57 -0.75 4.49 4.43 1wicA17 SER 5 HB2 -0.01 -0.04 -0.11 -0.04 3.95 3.75 1wicA17 SER 5 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 1wicA17 SER 6 H -0.01 0.28 0.14 -0.55 8.46 8.33 1wicA17 SER 6 HA -0.01 0.07 0.49 -0.75 4.49 4.28 1wicA17 SER 6 HB2 -0.01 -0.01 -0.40 -0.04 3.95 3.49 1wicA17 SER 6 HB3 -0.01 -0.00 -0.07 -0.04 3.93 3.80 1wicA17 GLY 7 H -0.02 0.25 0.11 -0.55 8.43 8.22 1wicA17 GLY 7 HA2 -0.01 0.03 0.46 -0.51 4.01 3.98 1wicA17 GLY 7 HA3 -0.01 0.09 0.38 -0.51 4.01 3.95 1wicA17 LYS 8 H -0.02 0.18 0.16 -0.55 8.42 8.19 1wicA17 LYS 8 HA -0.03 0.20 0.96 -0.75 4.32 4.70 1wicA17 LYS 8 HB2 -0.02 -0.07 -0.03 -0.04 1.87 1.71 1wicA17 LYS 8 HB3 -0.03 0.10 -0.02 -0.04 1.79 1.80 1wicA17 LYS 8 HG2 -0.04 0.08 0.07 -0.04 1.46 1.53 1wicA17 LYS 8 HG3 -0.04 -0.02 0.18 -0.04 1.46 1.53 1wicA17 LYS 8 HD2 -0.03 -0.03 -0.05 -0.04 1.69 1.54 1wicA17 LYS 8 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.62 1wicA17 LYS 8 HE2 -0.04 0.01 0.04 -0.04 2.99 2.97 1wicA17 LYS 8 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1wicA17 LYS 9 H -0.05 0.12 0.17 -0.55 8.42 8.10 1wicA17 LYS 9 HA -0.03 0.19 0.86 -0.75 4.32 4.59 1wicA17 LYS 9 HB2 -0.04 0.06 0.12 -0.04 1.87 1.97 1wicA17 LYS 9 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.69 1wicA17 LYS 9 HG2 -0.08 -0.03 -0.04 -0.04 1.46 1.27 1wicA17 LYS 9 HG3 -0.11 0.07 -0.03 -0.04 1.46 1.36 1wicA17 LYS 9 HD2 -0.09 0.01 0.03 -0.04 1.69 1.60 1wicA17 LYS 9 HD3 -0.08 -0.07 0.09 -0.04 1.68 1.58 1wicA17 LYS 9 HE2 -0.14 -0.03 0.04 -0.04 2.99 2.82 1wicA17 LYS 9 HE3 -0.18 0.02 0.00 -0.04 2.99 2.79 1wicA17 PRO 10 HA -0.01 0.10 0.53 -0.51 4.44 4.55 1wicA17 PRO 10 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 1wicA17 PRO 10 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1wicA17 PRO 10 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1wicA17 PRO 10 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1wicA17 PRO 10 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1wicA17 PRO 10 HD3 -0.02 0.16 0.26 -0.04 3.65 4.01 1wicA17 LEU 11 H 0.00 0.29 0.24 -0.55 8.37 8.36 1wicA17 LEU 11 HA 0.03 0.09 0.53 -0.75 4.35 4.25 1wicA17 LEU 11 HB2 -0.02 0.02 -0.23 -0.04 1.64 1.37 1wicA17 LEU 11 HB3 0.02 0.01 -0.02 -0.04 1.64 1.62 1wicA17 LEU 11 HG -0.04 0.26 0.17 -0.04 1.64 1.99 1wicA17 LEU 11 HD13 -0.13 -0.00 -0.07 -0.04 0.93 0.69 1wicA17 LEU 11 HD23 0.12 -0.01 0.09 -0.04 0.89 1.04 1wicA17 SER 12 H 0.06 0.17 0.20 -0.55 8.46 8.34 1wicA17 SER 12 HA 0.02 0.26 1.06 -0.75 4.49 5.07 1wicA17 SER 12 HB2 0.05 -0.05 0.08 -0.04 3.95 3.99 1wicA17 SER 12 HB3 0.04 0.05 0.03 -0.04 3.93 4.01 1wicA17 VAL 13 H 0.01 0.27 0.20 -0.55 8.24 8.17 1wicA17 VAL 13 HA 0.06 0.13 0.83 -0.75 4.13 4.38 1wicA17 VAL 13 HB 0.02 0.13 -0.09 -0.04 2.12 2.14 1wicA17 VAL 13 HG13 0.02 0.02 -0.32 -0.04 0.97 0.64 1wicA17 VAL 13 HG23 -0.08 -0.02 -0.26 -0.04 0.95 0.56 1wicA17 PHE 14 H 0.14 0.67 0.16 -0.55 8.34 8.76 1wicA17 PHE 14 HA -0.09 0.02 0.53 -0.75 4.62 4.33 1wicA17 PHE 14 HB2 0.09 -0.04 0.10 -0.04 3.15 3.26 1wicA17 PHE 14 HB3 -0.27 0.12 0.29 -0.04 3.06 3.16 1wicA17 PHE 14 HD2 -0.34 -0.04 -0.00 -0.04 7.28 6.87 1wicA17 PHE 14 HE2 -0.10 -0.00 -0.06 -0.04 7.38 7.17 1wicA17 PHE 14 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 1wicA17 LYS 15 H -0.34 0.21 0.26 -0.55 8.42 8.01 1wicA17 LYS 15 HA -1.31 -0.02 0.38 -0.75 4.32 2.62 1wicA17 LYS 15 HB2 -0.27 -0.03 0.21 -0.04 1.87 1.74 1wicA17 LYS 15 HB3 -0.27 0.04 0.05 -0.04 1.79 1.56 1wicA17 LYS 15 HG2 -0.09 -0.02 0.03 -0.04 1.46 1.34 1wicA17 LYS 15 HG3 -0.29 0.03 0.01 -0.04 1.46 1.17 1wicA17 LYS 15 HD2 -0.29 0.10 -0.00 -0.04 1.69 1.45 1wicA17 LYS 15 HD3 -0.11 -0.03 0.09 -0.04 1.68 1.59 1wicA17 LYS 15 HE2 -0.08 -0.02 -0.09 -0.04 2.99 2.76 1wicA17 LYS 15 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.86 1wicA17 GLY 16 H -0.73 0.06 0.25 -0.55 8.43 7.47 1wicA17 GLY 16 HA2 -0.67 0.13 0.59 -0.51 4.01 3.55 1wicA17 GLY 16 HA3 -0.23 0.19 0.22 -0.51 4.01 3.68 1wicA17 PRO 17 HA 0.00 0.14 0.47 -0.51 4.44 4.55 1wicA17 PRO 17 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1wicA17 PRO 17 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1wicA17 PRO 17 HG2 0.07 0.04 0.06 -0.04 2.03 2.16 1wicA17 PRO 17 HG3 0.04 0.05 0.08 -0.04 2.03 2.15 1wicA17 PRO 17 HD2 0.06 0.06 0.19 -0.04 3.68 3.95 1wicA17 PRO 17 HD3 -0.08 0.19 0.22 -0.04 3.65 3.94 1wicA17 LEU 18 H 0.07 0.06 -0.30 -0.55 8.37 7.65 1wicA17 LEU 18 HA 0.04 0.23 0.84 -0.75 4.35 4.71 1wicA17 LEU 18 HB2 0.13 -0.07 0.01 -0.04 1.64 1.67 1wicA17 LEU 18 HB3 0.09 -0.02 -0.05 -0.04 1.64 1.62 1wicA17 LEU 18 HG 0.09 -0.05 -0.10 -0.04 1.64 1.54 1wicA17 LEU 18 HD13 0.14 0.00 0.08 -0.04 0.93 1.11 1wicA17 LEU 18 HD23 0.06 0.07 -0.19 -0.04 0.89 0.79 1wicA17 LEU 19 H 0.13 0.16 0.03 -0.55 8.37 8.15 1wicA17 LEU 19 HA 0.06 0.13 0.87 -0.75 4.35 4.65 1wicA17 LEU 19 HB2 0.16 -0.08 -0.11 -0.04 1.64 1.57 1wicA17 LEU 19 HB3 0.16 0.08 -0.08 -0.04 1.64 1.77 1wicA17 LEU 19 HG 0.12 0.03 -0.14 -0.04 1.64 1.61 1wicA17 LEU 19 HD13 0.02 0.12 -0.50 -0.04 0.93 0.53 1wicA17 LEU 19 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 1wicA17 HIS 20 H 0.10 0.45 0.04 -0.55 8.41 8.45 1wicA17 HIS 20 HA -0.09 0.09 0.69 -0.75 4.63 4.56 1wicA17 HIS 20 HB2 -0.04 0.03 0.26 -0.04 3.26 3.47 1wicA17 HIS 20 HB3 -0.04 -0.01 -0.04 -0.04 3.20 3.06 1wicA17 HIS 20 HD2 -0.05 -0.04 -0.07 -0.04 6.97 6.76 1wicA17 HIS 20 HE1 -0.11 0.15 -0.05 -0.04 7.75 7.70 1wicA17 ILE 21 H 0.01 0.35 0.19 -0.55 8.25 8.24 1wicA17 ILE 21 HA 0.07 0.23 1.01 -0.75 4.18 4.74 1wicA17 ILE 21 HB 0.09 -0.07 0.17 -0.04 1.89 2.03 1wicA17 ILE 21 HG12 0.18 -0.07 -0.50 -0.04 1.49 1.06 1wicA17 ILE 21 HG13 -0.07 -0.03 -0.10 -0.04 1.21 0.97 1wicA17 ILE 21 HG23 0.19 0.04 -0.05 -0.04 0.93 1.07 1wicA17 ILE 21 HD13 0.12 -0.00 -0.21 -0.04 0.88 0.75 1wicA17 SER 22 H 0.03 0.47 0.32 -0.55 8.46 8.73 1wicA17 SER 22 HA 0.05 -0.01 1.01 -0.75 4.49 4.80 1wicA17 SER 22 HB2 0.03 -0.04 -0.16 -0.04 3.95 3.74 1wicA17 SER 22 HB3 0.01 -0.07 0.14 -0.04 3.93 3.97 1wicA17 PRO 23 HA 0.06 0.10 0.48 -0.51 4.44 4.57 1wicA17 PRO 23 HB2 0.11 -0.15 0.14 -0.04 2.28 2.34 1wicA17 PRO 23 HB3 0.12 -0.00 0.17 -0.04 2.02 2.27 1wicA17 PRO 23 HG2 0.06 0.38 0.04 -0.04 2.03 2.47 1wicA17 PRO 23 HG3 0.24 -0.05 0.05 -0.04 2.03 2.23 1wicA17 PRO 23 HD2 -0.02 0.12 0.21 -0.04 3.68 3.95 1wicA17 PRO 23 HD3 0.02 0.12 0.33 -0.04 3.65 4.08 1wicA17 ALA 24 H 0.09 0.22 0.11 -0.55 8.40 8.28 1wicA17 ALA 24 HA 0.23 0.07 0.58 -0.75 4.34 4.46 1wicA17 ALA 24 HB3 0.11 0.00 -0.07 -0.04 1.41 1.41 1wicA17 GLU 25 H 0.04 0.10 -0.01 -0.55 8.60 8.18 1wicA17 GLU 25 HA -0.07 0.27 0.99 -0.75 4.29 4.72 1wicA17 GLU 25 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.10 1wicA17 GLU 25 HB3 -0.07 0.01 0.16 -0.04 1.99 2.05 1wicA17 GLU 25 HG2 -0.22 0.25 0.08 -0.04 2.34 2.41 1wicA17 GLU 25 HG3 -0.12 -0.06 -0.18 -0.04 2.34 1.94 1wicA17 GLU 26 H -0.05 0.40 -0.22 -0.55 8.60 8.18 1wicA17 GLU 26 HA -0.15 0.17 0.37 -0.75 4.29 3.91 1wicA17 GLU 26 HB2 -0.24 0.00 -0.01 -0.04 2.09 1.80 1wicA17 GLU 26 HB3 -0.08 0.11 -0.25 -0.04 1.99 1.73 1wicA17 GLU 26 HG2 0.04 -0.06 -0.10 -0.04 2.34 2.18 1wicA17 GLU 26 HG3 0.06 0.02 -0.21 -0.04 2.34 2.17 1wicA17 LEU 27 H -0.29 0.15 0.07 -0.55 8.37 7.75 1wicA17 LEU 27 HA -0.27 0.12 0.70 -0.75 4.35 4.15 1wicA17 LEU 27 HB2 -0.10 0.07 -0.09 -0.04 1.64 1.48 1wicA17 LEU 27 HB3 -0.50 -0.03 -0.13 -0.04 1.64 0.93 1wicA17 LEU 27 HG -0.19 0.02 -0.39 -0.04 1.64 1.04 1wicA17 LEU 27 HD13 -0.56 -0.02 -0.23 -0.04 0.93 0.07 1wicA17 LEU 27 HD23 -0.27 0.05 0.08 -0.04 0.89 0.71 1wicA17 TYR 28 H -0.01 0.24 0.11 -0.55 8.29 8.08 1wicA17 TYR 28 HA -0.04 0.16 0.95 -0.75 4.56 4.87 1wicA17 TYR 28 HB2 -0.15 0.01 0.13 -0.04 3.06 3.02 1wicA17 TYR 28 HB3 -0.13 0.09 0.03 -0.04 2.98 2.93 1wicA17 TYR 28 HD2 -0.28 0.04 0.02 -0.04 7.15 6.89 1wicA17 TYR 28 HE2 -0.21 0.04 -0.06 -0.04 6.85 6.58 1wicA17 PHE 29 H 0.21 0.22 -0.01 -0.55 8.34 8.21 1wicA17 PHE 29 HA 0.07 0.21 0.67 -0.75 4.62 4.81 1wicA17 PHE 29 HB2 0.08 -0.00 0.08 -0.04 3.15 3.27 1wicA17 PHE 29 HB3 0.09 0.08 0.17 -0.04 3.06 3.36 1wicA17 PHE 29 HD2 0.09 0.08 -0.08 -0.04 7.28 7.32 1wicA17 PHE 29 HE2 0.10 0.07 -0.15 -0.04 7.38 7.36 1wicA17 PHE 29 HZ -0.05 -0.01 -0.19 -0.04 7.32 7.02 1wicA17 GLY 30 H 0.09 0.19 -0.50 -0.55 8.43 7.66 1wicA17 GLY 30 HA2 0.08 0.08 0.50 -0.51 4.01 4.17 1wicA17 GLY 30 HA3 0.08 0.05 0.31 -0.51 4.01 3.94 1wicA17 SER 31 H 0.04 0.17 0.10 -0.55 8.46 8.22 1wicA17 SER 31 HA -0.02 0.20 0.93 -0.75 4.49 4.85 1wicA17 SER 31 HB2 0.01 0.07 0.11 -0.04 3.95 4.10 1wicA17 SER 31 HB3 -0.01 -0.19 0.07 -0.04 3.93 3.76 1wicA17 ILE 32 H -0.02 0.13 0.16 -0.55 8.25 7.96 1wicA17 ILE 32 HA -0.00 0.10 0.34 -0.75 4.18 3.86 1wicA17 ILE 32 HB -0.02 -0.00 0.15 -0.04 1.89 1.98 1wicA17 ILE 32 HG12 -0.01 -0.00 0.01 -0.04 1.49 1.45 1wicA17 ILE 32 HG13 -0.01 0.03 0.07 -0.04 1.21 1.25 1wicA17 ILE 32 HG23 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1wicA17 ILE 32 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 1wicA17 GLU 33 H -0.00 -0.06 -0.34 -0.55 8.60 7.66 1wicA17 GLU 33 HA 0.00 0.08 0.42 -0.75 4.29 4.03 1wicA17 GLU 33 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 1wicA17 GLU 33 HB3 -0.00 0.02 0.05 -0.04 1.99 2.02 1wicA17 GLU 33 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1wicA17 GLU 33 HG3 0.01 0.02 -0.16 -0.04 2.34 2.17 1wicA17 SER 34 H 0.01 0.13 0.10 -0.55 8.46 8.15 1wicA17 SER 34 HA 0.02 0.27 0.80 -0.75 4.49 4.83 1wicA17 SER 34 HB2 0.01 -0.02 0.12 -0.04 3.95 4.01 1wicA17 SER 34 HB3 0.01 -0.01 0.22 -0.04 3.93 4.11 1wicA17 GLY 35 H 0.01 0.09 -0.53 -0.55 8.43 7.46 1wicA17 GLY 35 HA2 0.01 0.16 0.72 -0.51 4.01 4.40 1wicA17 GLY 35 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1wicA17 GLU 36 H 0.02 0.19 -0.48 -0.55 8.60 7.79 1wicA17 GLU 36 HA 0.04 -0.00 0.33 -0.75 4.29 3.89 1wicA17 GLU 36 HB2 0.02 -0.07 -0.46 -0.04 2.09 1.54 1wicA17 GLU 36 HB3 0.04 0.05 0.07 -0.04 1.99 2.11 1wicA17 GLU 36 HG2 0.04 0.08 0.01 -0.04 2.34 2.43 1wicA17 GLU 36 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 1wicA17 LYS 37 H 0.07 0.14 0.09 -0.55 8.42 8.17 1wicA17 LYS 37 HA 0.07 0.00 0.54 -0.75 4.32 4.18 1wicA17 LYS 37 HB2 0.14 0.07 0.13 -0.04 1.87 2.17 1wicA17 LYS 37 HB3 0.14 -0.08 -0.59 -0.04 1.79 1.21 1wicA17 LYS 37 HG2 0.06 -0.05 0.06 -0.04 1.46 1.49 1wicA17 LYS 37 HG3 0.06 -0.12 -0.01 -0.04 1.46 1.35 1wicA17 LYS 37 HD2 0.08 0.10 0.14 -0.04 1.69 1.97 1wicA17 LYS 37 HD3 0.06 -0.01 0.09 -0.04 1.68 1.78 1wicA17 LYS 37 HE2 0.04 -0.05 0.04 -0.04 2.99 2.98 1wicA17 LYS 37 HE3 0.05 0.02 0.09 -0.04 2.99 3.10 1wicA17 LYS 38 H 0.07 0.25 0.25 -0.55 8.42 8.44 1wicA17 LYS 38 HA 0.25 0.18 0.78 -0.75 4.32 4.78 1wicA17 LYS 38 HB2 0.10 -0.02 -0.14 -0.04 1.87 1.76 1wicA17 LYS 38 HB3 0.13 0.05 -0.18 -0.04 1.79 1.74 1wicA17 LYS 38 HG2 0.05 0.01 -0.12 -0.04 1.46 1.36 1wicA17 LYS 38 HG3 0.05 0.07 -0.02 -0.04 1.46 1.52 1wicA17 LYS 38 HD2 0.01 -0.07 -0.19 -0.04 1.69 1.39 1wicA17 LYS 38 HD3 0.02 0.10 -0.45 -0.04 1.68 1.30 1wicA17 LYS 38 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.83 1wicA17 LYS 38 HE3 0.03 0.01 -0.08 -0.04 2.99 2.91 1wicA17 THR 39 H -0.05 0.54 0.31 -0.55 8.28 8.54 1wicA17 THR 39 HA -0.10 0.17 1.01 -0.75 4.39 4.72 1wicA17 THR 39 HB -0.50 0.22 0.01 -0.04 4.32 4.01 1wicA17 THR 39 HG23 -0.47 0.04 -0.04 -0.04 1.22 0.71 1wicA17 LEU 40 H -0.08 0.21 0.17 -0.55 8.37 8.12 1wicA17 LEU 40 HA -0.05 0.26 0.93 -0.75 4.35 4.74 1wicA17 LEU 40 HB2 -0.03 -0.01 -0.18 -0.04 1.64 1.38 1wicA17 LEU 40 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 1wicA17 LEU 40 HG -0.03 0.01 -0.18 -0.04 1.64 1.39 1wicA17 LEU 40 HD13 -0.02 0.03 -0.38 -0.04 0.93 0.52 1wicA17 LEU 40 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1wicA17 ILE 41 H -0.06 0.92 0.30 -0.55 8.25 8.86 1wicA17 ILE 41 HA -0.05 0.36 0.98 -0.75 4.18 4.71 1wicA17 ILE 41 HB -0.06 -0.07 0.09 -0.04 1.89 1.80 1wicA17 ILE 41 HG12 -0.14 0.03 -0.05 -0.04 1.49 1.29 1wicA17 ILE 41 HG13 -0.15 -0.07 -0.08 -0.04 1.21 0.87 1wicA17 ILE 41 HG23 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1wicA17 ILE 41 HD13 -0.17 -0.02 -0.12 -0.04 0.88 0.54 1wicA17 VAL 42 H -0.02 0.64 0.41 -0.55 8.24 8.71 1wicA17 VAL 42 HA -0.07 0.39 1.05 -0.75 4.13 4.75 1wicA17 VAL 42 HB -0.01 -0.10 0.02 -0.04 2.12 2.00 1wicA17 VAL 42 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.84 1wicA17 VAL 42 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.68 1wicA17 LEU 43 H -0.11 0.28 0.12 -0.55 8.37 8.11 1wicA17 LEU 43 HA -0.01 0.50 0.97 -0.75 4.35 5.06 1wicA17 LEU 43 HB2 -0.31 -0.14 0.09 -0.04 1.64 1.23 1wicA17 LEU 43 HB3 -0.09 0.04 -0.03 -0.04 1.64 1.53 1wicA17 LEU 43 HG -0.19 -0.10 -0.48 -0.04 1.64 0.83 1wicA17 LEU 43 HD13 -0.58 -0.01 -0.18 -0.04 0.93 0.12 1wicA17 LEU 43 HD23 0.01 0.08 -0.04 -0.04 0.89 0.90 1wicA17 THR 44 H 0.05 0.19 -0.01 -0.55 8.28 7.96 1wicA17 THR 44 HA -0.05 0.39 1.04 -0.75 4.39 5.02 1wicA17 THR 44 HB 0.03 -0.07 0.07 -0.04 4.32 4.31 1wicA17 THR 44 HG23 -0.16 0.03 -0.21 -0.04 1.22 0.83 1wicA17 ASN 45 H -0.05 0.45 0.25 -0.55 8.53 8.64 1wicA17 ASN 45 HA -0.03 0.04 0.59 -0.75 4.76 4.61 1wicA17 ASN 45 HB2 -0.00 0.11 0.14 -0.04 2.88 3.08 1wicA17 ASN 45 HB3 -0.03 -0.27 0.36 -0.04 2.79 2.80 1wicA17 ASN 45 HD21 -0.00 0.04 -0.62 -0.04 7.03 6.41 1wicA17 ASN 45 HD22 -0.00 -0.01 -0.13 -0.04 7.74 7.57 1wicA17 VAL 46 H -0.11 0.56 0.34 -0.55 8.24 8.48 1wicA17 VAL 46 HA -0.15 0.11 0.80 -0.75 4.13 4.15 1wicA17 VAL 46 HB -0.19 -0.06 0.15 -0.04 2.12 1.98 1wicA17 VAL 46 HG13 -0.94 0.03 -0.09 -0.04 0.97 -0.07 1wicA17 VAL 46 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 1wicA17 THR 47 H -0.04 0.06 -0.41 -0.55 8.28 7.35 1wicA17 THR 47 HA -0.02 0.23 0.95 -0.75 4.39 4.80 1wicA17 THR 47 HB -0.00 -0.05 0.11 -0.04 4.32 4.33 1wicA17 THR 47 HG23 0.01 0.01 -0.02 -0.04 1.22 1.19 1wicA17 LYS 48 H -0.01 0.18 0.12 -0.55 8.42 8.15 1wicA17 LYS 48 HA -0.02 0.19 0.72 -0.75 4.32 4.46 1wicA17 LYS 48 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 1wicA17 LYS 48 HB3 -0.01 -0.00 0.18 -0.04 1.79 1.91 1wicA17 LYS 48 HG2 -0.02 0.05 0.04 -0.04 1.46 1.49 1wicA17 LYS 48 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.37 1wicA17 LYS 48 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 1wicA17 LYS 48 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 1wicA17 LYS 48 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1wicA17 LYS 48 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1wicA17 ASN 49 H -0.02 0.16 -0.50 -0.55 8.53 7.63 1wicA17 ASN 49 HA -0.03 0.10 0.67 -0.75 4.76 4.75 1wicA17 ASN 49 HB2 -0.02 0.00 -0.01 -0.04 2.88 2.81 1wicA17 ASN 49 HB3 -0.03 0.28 0.10 -0.04 2.79 3.10 1wicA17 ASN 49 HD21 -0.00 -0.02 -0.10 -0.04 7.03 6.87 1wicA17 ASN 49 HD22 -0.00 -0.01 -0.13 -0.04 7.74 7.55 1wicA17 ILE 50 H -0.05 0.14 0.08 -0.55 8.25 7.87 1wicA17 ILE 50 HA -0.04 0.06 0.25 -0.75 4.18 3.70 1wicA17 ILE 50 HB -0.11 0.06 -0.11 -0.04 1.89 1.69 1wicA17 ILE 50 HG12 -0.04 -0.04 -0.03 -0.04 1.49 1.34 1wicA17 ILE 50 HG13 -0.05 0.05 0.04 -0.04 1.21 1.21 1wicA17 ILE 50 HG23 -0.15 -0.05 -0.29 -0.04 0.93 0.40 1wicA17 ILE 50 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.66 1wicA17 VAL 51 H -0.03 0.30 0.06 -0.55 8.24 8.03 1wicA17 VAL 51 HA -0.10 0.11 0.99 -0.75 4.13 4.38 1wicA17 VAL 51 HB 0.06 0.03 0.03 -0.04 2.12 2.21 1wicA17 VAL 51 HG13 0.16 -0.00 -0.39 -0.04 0.97 0.69 1wicA17 VAL 51 HG23 0.02 0.06 -0.21 -0.04 0.95 0.78 1wicA17 ALA 52 H -0.31 0.43 0.22 -0.55 8.40 8.19 1wicA17 ALA 52 HA -0.10 0.02 0.75 -0.75 4.34 4.26 1wicA17 ALA 52 HB3 -0.71 -0.00 -0.01 -0.04 1.41 0.64 1wicA17 PHE 53 H -0.05 0.93 0.57 -0.55 8.34 9.24 1wicA17 PHE 53 HA 0.60 0.29 0.85 -0.75 4.62 5.60 1wicA17 PHE 53 HB2 0.18 0.14 0.05 -0.04 3.15 3.48 1wicA17 PHE 53 HB3 0.19 -0.06 -0.14 -0.04 3.06 3.00 1wicA17 PHE 53 HD2 0.11 -0.00 -0.39 -0.04 7.28 6.95 1wicA17 PHE 53 HE2 0.07 0.18 -0.36 -0.04 7.38 7.23 1wicA17 PHE 53 HZ 0.06 0.02 -0.15 -0.04 7.32 7.21 1wicA17 LYS 54 H 0.24 0.39 0.29 -0.55 8.42 8.78 1wicA17 LYS 54 HA 0.11 0.13 0.59 -0.75 4.32 4.39 1wicA17 LYS 54 HB2 -0.69 -0.07 -0.15 -0.04 1.87 0.91 1wicA17 LYS 54 HB3 -0.28 0.03 -0.11 -0.04 1.79 1.39 1wicA17 LYS 54 HG2 0.01 0.35 0.23 -0.04 1.46 2.02 1wicA17 LYS 54 HG3 0.30 -0.05 -0.10 -0.04 1.46 1.57 1wicA17 LYS 54 HD2 -0.79 -0.04 -0.12 -0.04 1.69 0.70 1wicA17 LYS 54 HD3 -0.21 0.04 -0.03 -0.04 1.68 1.44 1wicA17 LYS 54 HE2 0.09 0.08 0.09 -0.04 2.99 3.20 1wicA17 LYS 54 HE3 0.40 -0.12 -0.07 -0.04 2.99 3.16 1wicA17 VAL 55 H 0.08 0.37 0.13 -0.55 8.24 8.27 1wicA17 VAL 55 HA 0.09 0.30 1.20 -0.75 4.13 4.96 1wicA17 VAL 55 HB 0.14 -0.06 0.15 -0.04 2.12 2.32 1wicA17 VAL 55 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 1wicA17 VAL 55 HG23 0.20 0.06 -0.23 -0.04 0.95 0.93 1wicA17 ARG 56 H 0.04 0.68 0.22 -0.55 8.46 8.84 1wicA17 ARG 56 HA 0.02 0.23 1.04 -0.75 4.34 4.88 1wicA17 ARG 56 HB2 -0.05 -0.03 -0.10 -0.04 1.90 1.68 1wicA17 ARG 56 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.78 1wicA17 ARG 56 HG2 -0.06 0.01 -0.03 -0.04 1.67 1.55 1wicA17 ARG 56 HG3 -0.04 0.16 -0.26 -0.04 1.67 1.49 1wicA17 ARG 56 HD2 -0.19 -0.05 -0.31 -0.04 3.22 2.63 1wicA17 ARG 56 HD3 -0.15 -0.01 -0.24 -0.04 3.22 2.78 1wicA17 THR 57 H -0.03 0.32 0.25 -0.55 8.28 8.27 1wicA17 THR 57 HA -0.10 0.14 0.51 -0.75 4.39 4.19 1wicA17 THR 57 HB -0.27 0.13 -0.08 -0.04 4.32 4.07 1wicA17 THR 57 HG23 -0.03 -0.05 -0.35 -0.04 1.22 0.75 1wicA17 THR 58 H -0.13 0.40 0.17 -0.55 8.28 8.17 1wicA17 THR 58 HA -0.05 0.17 0.67 -0.75 4.39 4.42 1wicA17 THR 58 HB -0.04 0.03 0.17 -0.04 4.32 4.44 1wicA17 THR 58 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.07 1wicA17 ALA 59 H -0.05 0.05 -0.87 -0.55 8.40 6.98 1wicA17 ALA 59 HA -0.03 0.11 0.35 -0.75 4.34 4.01 1wicA17 ALA 59 HB3 -0.03 -0.00 -0.07 -0.04 1.41 1.26 1wicA17 PRO 60 HA 0.07 0.15 0.55 -0.51 4.44 4.70 1wicA17 PRO 60 HB2 0.03 0.06 0.13 -0.04 2.28 2.47 1wicA17 PRO 60 HB3 0.04 0.05 0.17 -0.04 2.02 2.23 1wicA17 PRO 60 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 1wicA17 PRO 60 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 1wicA17 PRO 60 HD2 -0.01 0.12 0.09 -0.04 3.68 3.84 1wicA17 PRO 60 HD3 -0.02 0.21 0.05 -0.04 3.65 3.85 1wicA17 GLU 61 H -0.02 0.03 -0.68 -0.55 8.60 7.38 1wicA17 GLU 61 HA 0.02 0.25 0.80 -0.75 4.29 4.61 1wicA17 GLU 61 HB2 -0.04 0.02 0.15 -0.04 2.09 2.18 1wicA17 GLU 61 HB3 -0.01 0.02 0.00 -0.04 1.99 1.95 1wicA17 GLU 61 HG2 -0.04 -0.06 -0.02 -0.04 2.34 2.18 1wicA17 GLU 61 HG3 -0.08 0.03 -0.03 -0.04 2.34 2.21 1wicA17 LYS 62 H 0.01 0.20 -0.49 -0.55 8.42 7.58 1wicA17 LYS 62 HA 0.02 0.03 0.42 -0.75 4.32 4.05 1wicA17 LYS 62 HB2 -0.49 -0.08 -0.03 -0.04 1.87 1.23 1wicA17 LYS 62 HB3 -0.27 0.15 0.05 -0.04 1.79 1.67 1wicA17 LYS 62 HG2 -0.17 -0.14 -0.40 -0.04 1.46 0.71 1wicA17 LYS 62 HG3 -0.34 0.05 0.02 -0.04 1.46 1.14 1wicA17 LYS 62 HD2 -0.18 -0.01 -0.05 -0.04 1.69 1.40 1wicA17 LYS 62 HD3 -0.82 -0.03 -0.10 -0.04 1.68 0.69 1wicA17 LYS 62 HE2 -0.19 0.03 -0.07 -0.04 2.99 2.72 1wicA17 LYS 62 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.82 1wicA17 TYR 63 H 0.03 0.18 0.06 -0.55 8.29 8.02 1wicA17 TYR 63 HA 0.12 0.22 0.78 -0.75 4.56 4.93 1wicA17 TYR 63 HB2 0.03 -0.00 0.03 -0.04 3.06 3.08 1wicA17 TYR 63 HB3 0.40 0.04 -0.23 -0.04 2.98 3.15 1wicA17 TYR 63 HD2 -0.07 0.10 -0.15 -0.04 7.15 6.99 1wicA17 TYR 63 HE2 -0.34 -0.03 -0.10 -0.04 6.85 6.34 1wicA17 ARG 64 H 0.25 1.00 0.17 -0.55 8.46 9.33 1wicA17 ARG 64 HA 0.14 0.15 0.79 -0.75 4.34 4.67 1wicA17 ARG 64 HB2 0.08 0.05 0.02 -0.04 1.90 2.01 1wicA17 ARG 64 HB3 0.12 -0.13 0.26 -0.04 1.80 2.01 1wicA17 ARG 64 HG2 0.07 -0.04 -0.08 -0.04 1.67 1.58 1wicA17 ARG 64 HG3 0.09 0.05 -0.20 -0.04 1.67 1.56 1wicA17 ARG 64 HD2 0.05 0.01 -0.05 -0.04 3.22 3.18 1wicA17 ARG 64 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1wicA17 VAL 65 H 0.17 0.27 0.07 -0.55 8.24 8.20 1wicA17 VAL 65 HA 0.15 0.45 0.94 -0.75 4.13 4.91 1wicA17 VAL 65 HB 0.19 0.04 -0.06 -0.04 2.12 2.25 1wicA17 VAL 65 HG13 0.33 -0.01 -0.20 -0.04 0.97 1.05 1wicA17 VAL 65 HG23 0.14 0.01 -0.06 -0.04 0.95 0.99 1wicA17 LYS 66 H 0.10 0.73 0.20 -0.55 8.42 8.89 1wicA17 LYS 66 HA 0.11 -0.19 0.44 -0.75 4.32 3.93 1wicA17 LYS 66 HB2 0.08 0.10 -0.15 -0.04 1.87 1.85 1wicA17 LYS 66 HB3 0.07 0.02 -0.09 -0.04 1.79 1.76 1wicA17 LYS 66 HG2 0.08 0.08 -0.09 -0.04 1.46 1.50 1wicA17 LYS 66 HG3 0.07 -0.05 0.08 -0.04 1.46 1.52 1wicA17 LYS 66 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.66 1wicA17 LYS 66 HD3 0.05 0.01 -0.06 -0.04 1.68 1.64 1wicA17 LYS 66 HE2 0.05 0.00 -0.09 -0.04 2.99 2.91 1wicA17 LYS 66 HE3 0.06 0.02 -0.10 -0.04 2.99 2.93 1wicA17 PRO 67 HA 0.11 0.05 0.47 -0.51 4.44 4.56 1wicA17 PRO 67 HB2 0.19 -0.04 -0.09 -0.04 2.28 2.30 1wicA17 PRO 67 HB3 0.12 0.05 0.13 -0.04 2.02 2.29 1wicA17 PRO 67 HG2 0.44 -0.01 0.05 -0.04 2.03 2.46 1wicA17 PRO 67 HG3 0.19 0.03 0.14 -0.04 2.03 2.35 1wicA17 PRO 67 HD2 0.13 0.15 0.47 -0.04 3.68 4.38 1wicA17 PRO 67 HD3 0.10 0.14 0.50 -0.04 3.65 4.35 1wicA17 SER 68 H 0.10 0.17 0.17 -0.55 8.46 8.35 1wicA17 SER 68 HA 0.16 0.21 0.92 -0.75 4.49 5.02 1wicA17 SER 68 HB2 0.09 0.21 0.30 -0.04 3.95 4.51 1wicA17 SER 68 HB3 0.10 0.39 0.06 -0.04 3.93 4.44 1wicA17 ASN 69 H 0.04 0.08 -0.25 -0.55 8.53 7.86 1wicA17 ASN 69 HA -0.00 0.13 0.60 -0.75 4.76 4.74 1wicA17 ASN 69 HB2 0.06 -0.02 0.09 -0.04 2.88 2.97 1wicA17 ASN 69 HB3 0.05 0.17 0.05 -0.04 2.79 3.02 1wicA17 ASN 69 HD21 0.04 0.03 0.06 -0.04 7.03 7.12 1wicA17 ASN 69 HD22 0.03 -0.03 0.05 -0.04 7.74 7.75 1wicA17 SER 70 H -0.47 0.73 0.32 -0.55 8.46 8.50 1wicA17 SER 70 HA -0.20 0.11 0.33 -0.75 4.49 3.98 1wicA17 SER 70 HB2 -0.10 0.22 0.18 -0.04 3.95 4.20 1wicA17 SER 70 HB3 -0.46 -0.03 -0.14 -0.04 3.93 3.27 1wicA17 SER 71 H -0.08 0.33 0.27 -0.55 8.46 8.43 1wicA17 SER 71 HA 0.12 0.13 1.06 -0.75 4.49 5.04 1wicA17 SER 71 HB2 -0.05 -0.00 -0.19 -0.04 3.95 3.67 1wicA17 SER 71 HB3 -0.10 0.06 -0.40 -0.04 3.93 3.45 1wicA17 CYS 72 H 0.23 0.73 0.26 -0.55 8.50 9.17 1wicA17 CYS 72 HA 0.14 0.13 1.00 -0.75 4.58 5.10 1wicA17 CYS 72 HB2 0.02 -0.03 -0.07 -0.04 2.97 2.84 1wicA17 CYS 72 HB3 0.08 -0.00 0.11 -0.04 2.97 3.12 1wicA17 ASP 73 H 0.04 0.12 0.04 -0.55 8.40 8.05 1wicA17 ASP 73 HA -0.01 -0.03 0.26 -0.75 4.63 4.10 1wicA17 ASP 73 HB2 0.00 -0.05 -0.01 -0.04 2.71 2.61 1wicA17 ASP 73 HB3 -0.01 0.19 -0.05 -0.04 2.70 2.79 1wicA17 PRO 74 HA -0.02 0.06 0.55 -0.51 4.44 4.52 1wicA17 PRO 74 HB2 -0.02 0.08 -0.02 -0.04 2.28 2.27 1wicA17 PRO 74 HB3 -0.02 -0.03 -0.26 -0.04 2.02 1.67 1wicA17 PRO 74 HG2 -0.02 0.06 -0.02 -0.04 2.03 2.01 1wicA17 PRO 74 HG3 -0.03 -0.07 -0.22 -0.04 2.03 1.68 1wicA17 PRO 74 HD2 -0.02 0.09 0.12 -0.04 3.68 3.84 1wicA17 PRO 74 HD3 -0.02 -0.00 0.09 -0.04 3.65 3.67 1wicA17 GLY 75 H -0.04 0.42 0.33 -0.55 8.43 8.59 1wicA17 GLY 75 HA2 -0.05 0.06 0.37 -0.51 4.01 3.89 1wicA17 GLY 75 HA3 -0.03 0.03 0.54 -0.51 4.01 4.05 1wicA17 ALA 76 H -0.03 0.21 0.10 -0.55 8.40 8.13 1wicA17 ALA 76 HA -0.02 0.18 0.74 -0.75 4.34 4.48 1wicA17 ALA 76 HB3 -0.01 0.01 -0.16 -0.04 1.41 1.21 1wicA17 SER 77 H -0.02 0.24 0.16 -0.55 8.46 8.30 1wicA17 SER 77 HA -0.05 0.40 0.95 -0.75 4.49 5.04 1wicA17 SER 77 HB2 -0.03 0.06 -0.10 -0.04 3.95 3.83 1wicA17 SER 77 HB3 -0.03 0.01 -0.13 -0.04 3.93 3.73 1wicA17 ILE 78 H -0.11 0.32 0.27 -0.55 8.25 8.19 1wicA17 ILE 78 HA -0.04 0.20 0.93 -0.75 4.18 4.52 1wicA17 ILE 78 HB -0.12 -0.02 0.01 -0.04 1.89 1.72 1wicA17 ILE 78 HG12 -0.05 0.09 0.01 -0.04 1.49 1.50 1wicA17 ILE 78 HG13 0.02 -0.03 0.21 -0.04 1.21 1.36 1wicA17 ILE 78 HG23 -0.63 -0.04 -0.13 -0.04 0.93 0.09 1wicA17 ILE 78 HD13 0.34 -0.02 -0.00 -0.04 0.88 1.16 1wicA17 ASP 79 H -0.04 0.21 0.19 -0.55 8.40 8.22 1wicA17 ASP 79 HA -0.06 0.38 1.09 -0.75 4.63 5.29 1wicA17 ASP 79 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.70 1wicA17 ASP 79 HB3 -0.01 -0.00 -0.03 -0.04 2.70 2.62 1wicA17 ILE 80 H -0.05 0.83 0.24 -0.55 8.25 8.72 1wicA17 ILE 80 HA 0.04 0.26 0.96 -0.75 4.18 4.69 1wicA17 ILE 80 HB -0.02 -0.10 0.08 -0.04 1.89 1.80 1wicA17 ILE 80 HG12 -0.16 0.00 -0.35 -0.04 1.49 0.95 1wicA17 ILE 80 HG13 -0.13 -0.01 -0.22 -0.04 1.21 0.81 1wicA17 ILE 80 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.79 1wicA17 ILE 80 HD13 -0.13 0.08 -0.35 -0.04 0.88 0.44 1wicA17 ILE 81 H 0.04 0.59 0.32 -0.55 8.25 8.64 1wicA17 ILE 81 HA -0.01 0.17 0.81 -0.75 4.18 4.40 1wicA17 ILE 81 HB 0.04 0.09 0.21 -0.04 1.89 2.19 1wicA17 ILE 81 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.44 1wicA17 ILE 81 HG13 0.00 0.00 -0.03 -0.04 1.21 1.15 1wicA17 ILE 81 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 1wicA17 ILE 81 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 1wicA17 VAL 82 H 0.01 0.64 0.30 -0.55 8.24 8.64 1wicA17 VAL 82 HA 0.15 0.36 0.75 -0.75 4.13 4.63 1wicA17 VAL 82 HB -0.18 -0.07 0.06 -0.04 2.12 1.90 1wicA17 VAL 82 HG13 -0.00 -0.03 -0.27 -0.04 0.97 0.63 1wicA17 VAL 82 HG23 -0.15 0.05 -0.32 -0.04 0.95 0.49 1wicA17 SER 83 H 0.19 0.50 0.17 -0.55 8.46 8.77 1wicA17 SER 83 HA 0.27 0.25 1.12 -0.75 4.49 5.37 1wicA17 SER 83 HB2 0.11 0.02 0.01 -0.04 3.95 4.05 1wicA17 SER 83 HB3 0.10 -0.04 0.11 -0.04 3.93 4.07 1wicA17 PRO 84 HA 0.13 0.00 0.55 -0.51 4.44 4.62 1wicA17 PRO 84 HB2 -0.10 0.10 -0.07 -0.04 2.28 2.17 1wicA17 PRO 84 HB3 -0.05 -0.11 -0.02 -0.04 2.02 1.80 1wicA17 PRO 84 HG2 0.04 0.12 0.13 -0.04 2.03 2.27 1wicA17 PRO 84 HG3 -0.35 -0.08 0.08 -0.04 2.03 1.64 1wicA17 PRO 84 HD2 0.21 0.31 0.37 -0.04 3.68 4.54 1wicA17 PRO 84 HD3 0.53 0.14 0.37 -0.04 3.65 4.65 1wicA17 HIS 85 H -0.08 0.04 0.10 -0.55 8.41 7.93 1wicA17 HIS 85 HA -0.04 0.04 0.31 -0.75 4.63 4.18 1wicA17 HIS 85 HB2 -0.18 0.02 0.19 -0.04 3.26 3.26 1wicA17 HIS 85 HB3 -0.11 -0.10 -0.05 -0.04 3.20 2.90 1wicA17 HIS 85 HD2 -0.07 0.01 -0.11 -0.04 6.97 6.76 1wicA17 HIS 85 HE1 -0.03 0.00 0.05 -0.04 7.75 7.73 1wicA17 GLY 86 H -0.01 -0.06 0.14 -0.55 8.43 7.96 1wicA17 GLY 86 HA2 0.00 0.25 0.75 -0.51 4.01 4.50 1wicA17 GLY 86 HA3 -0.01 -0.06 0.34 -0.51 4.01 3.77 1wicA17 GLY 87 H 0.18 -0.05 0.14 -0.55 8.43 8.16 1wicA17 GLY 87 HA2 0.03 0.06 0.41 -0.51 4.01 3.99 1wicA17 GLY 87 HA3 0.04 -0.06 0.36 -0.51 4.01 3.84 1wicA17 LEU 88 H -0.02 -0.07 -0.05 -0.55 8.37 7.68 1wicA17 LEU 88 HA -0.04 0.09 0.39 -0.75 4.35 4.02 1wicA17 LEU 88 HB2 -0.11 -0.01 0.14 -0.04 1.64 1.63 1wicA17 LEU 88 HB3 -0.11 -0.02 0.09 -0.04 1.64 1.55 1wicA17 LEU 88 HG -0.15 -0.13 0.00 -0.04 1.64 1.32 1wicA17 LEU 88 HD13 -0.15 0.03 -0.39 -0.04 0.93 0.38 1wicA17 LEU 88 HD23 -0.26 0.01 0.03 -0.04 0.89 0.64 1wicA17 THR 89 H -0.07 0.14 0.13 -0.55 8.28 7.93 1wicA17 THR 89 HA -0.06 0.27 0.65 -0.75 4.39 4.50 1wicA17 THR 89 HB -0.01 0.17 -0.08 -0.04 4.32 4.36 1wicA17 THR 89 HG23 -0.02 -0.04 -0.10 -0.04 1.22 1.02 1wicA17 VAL 90 H -0.08 0.23 0.13 -0.55 8.24 7.97 1wicA17 VAL 90 HA 0.00 0.07 0.76 -0.75 4.13 4.20 1wicA17 VAL 90 HB -0.47 0.03 0.02 -0.04 2.12 1.66 1wicA17 VAL 90 HG13 -0.11 0.01 0.10 -0.04 0.97 0.94 1wicA17 VAL 90 HG23 -0.18 -0.00 -0.08 -0.04 0.95 0.64 1wicA17 SER 91 H 0.06 0.11 0.21 -0.55 8.46 8.29 1wicA17 SER 91 HA 0.04 0.27 0.91 -0.75 4.49 4.95 1wicA17 SER 91 HB2 0.01 -0.06 0.03 -0.04 3.95 3.88 1wicA17 SER 91 HB3 0.01 -0.01 0.14 -0.04 3.93 4.02 1wicA17 ALA 92 H 0.02 0.23 0.10 -0.55 8.40 8.20 1wicA17 ALA 92 HA 0.03 0.18 0.74 -0.75 4.34 4.53 1wicA17 ALA 92 HB3 0.01 0.02 0.17 -0.04 1.41 1.56 1wicA17 GLN 93 H 0.02 -0.03 -0.63 -0.55 8.47 7.29 1wicA17 GLN 93 HA -0.01 0.27 0.97 -0.75 4.36 4.84 1wicA17 GLN 93 HB2 -0.00 -0.08 0.00 -0.04 2.15 2.03 1wicA17 GLN 93 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.98 1wicA17 GLN 93 HG2 -0.00 0.12 -0.24 -0.04 2.40 2.23 1wicA17 GLN 93 HG3 -0.00 -0.05 -0.10 -0.04 2.39 2.19 1wicA17 GLN 93 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 1wicA17 GLN 93 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.62 1wicA17 ASP 94 H 0.03 -0.05 0.07 -0.55 8.40 7.90 1wicA17 ASP 94 HA -0.02 0.20 0.69 -0.75 4.63 4.75 1wicA17 ASP 94 HB2 0.12 -0.00 -0.00 -0.04 2.71 2.79 1wicA17 ASP 94 HB3 0.05 -0.00 0.03 -0.04 2.70 2.73 1wicA17 ARG 95 H -0.13 0.14 0.18 -0.55 8.46 8.09 1wicA17 ARG 95 HA -0.04 0.19 0.78 -0.75 4.34 4.52 1wicA17 ARG 95 HB2 -0.06 -0.09 -0.04 -0.04 1.90 1.67 1wicA17 ARG 95 HB3 -0.05 0.12 -0.01 -0.04 1.80 1.81 1wicA17 ARG 95 HG2 -0.03 0.21 -0.22 -0.04 1.67 1.59 1wicA17 ARG 95 HG3 -0.04 -0.02 -0.17 -0.04 1.67 1.40 1wicA17 ARG 95 HD2 -0.04 0.28 0.09 -0.04 3.22 3.52 1wicA17 ARG 95 HD3 -0.03 -0.08 0.03 -0.04 3.22 3.09 1wicA17 PHE 96 H 0.11 0.47 0.16 -0.55 8.34 8.52 1wicA17 PHE 96 HA -0.07 0.16 1.06 -0.75 4.62 5.01 1wicA17 PHE 96 HB2 -0.09 -0.05 -0.04 -0.04 3.15 2.93 1wicA17 PHE 96 HB3 -0.06 0.12 -0.05 -0.04 3.06 3.03 1wicA17 PHE 96 HD2 -0.09 0.05 -0.20 -0.04 7.28 7.00 1wicA17 PHE 96 HE2 -0.18 -0.01 -0.23 -0.04 7.38 6.92 1wicA17 PHE 96 HZ -0.49 -0.03 -0.24 -0.04 7.32 6.53 1wicA17 LEU 97 H 0.12 0.99 0.47 -0.55 8.37 9.40 1wicA17 LEU 97 HA -0.01 0.25 0.95 -0.75 4.35 4.79 1wicA17 LEU 97 HB2 -0.04 0.00 -0.28 -0.04 1.64 1.29 1wicA17 LEU 97 HB3 -0.02 -0.11 -0.27 -0.04 1.64 1.20 1wicA17 LEU 97 HG -0.06 -0.02 -0.19 -0.04 1.64 1.33 1wicA17 LEU 97 HD13 -0.07 -0.05 -0.46 -0.04 0.93 0.30 1wicA17 LEU 97 HD23 -0.05 0.05 -0.21 -0.04 0.89 0.64 1wicA17 ILE 98 H 0.01 0.39 0.29 -0.55 8.25 8.39 1wicA17 ILE 98 HA 0.05 0.27 1.14 -0.75 4.18 4.89 1wicA17 ILE 98 HB 0.11 0.07 0.10 -0.04 1.89 2.12 1wicA17 ILE 98 HG12 0.09 -0.01 -0.02 -0.04 1.49 1.51 1wicA17 ILE 98 HG13 0.09 0.15 -0.16 -0.04 1.21 1.25 1wicA17 ILE 98 HG23 0.14 -0.00 -0.13 -0.04 0.93 0.89 1wicA17 ILE 98 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 1wicA17 MET 99 H 0.02 0.78 0.43 -0.55 8.47 9.15 1wicA17 MET 99 HA -0.03 0.47 1.12 -0.75 4.52 5.33 1wicA17 MET 99 HB2 -0.66 -0.16 0.04 -0.04 2.15 1.34 1wicA17 MET 99 HB3 -1.12 0.01 -0.07 -0.04 2.03 0.81 1wicA17 MET 99 HG2 -0.35 0.07 -0.21 -0.04 2.63 2.10 1wicA17 MET 99 HG3 -0.25 -0.09 -0.38 -0.04 2.56 1.80 1wicA17 MET 99 HE3 -2.30 0.00 -0.16 -0.04 2.10 -0.39 1wicA17 ALA 100 H 0.30 0.33 0.19 -0.55 8.40 8.68 1wicA17 ALA 100 HA 0.61 0.36 0.74 -0.75 4.34 5.31 1wicA17 ALA 100 HB3 0.26 -0.03 -0.07 -0.04 1.41 1.52 1wicA17 ALA 101 H 0.44 0.62 0.24 -0.55 8.40 9.15 1wicA17 ALA 101 HA 0.26 0.21 0.93 -0.75 4.34 4.98 1wicA17 ALA 101 HB3 0.13 0.02 -0.10 -0.04 1.41 1.43 1wicA17 GLU 102 H 0.15 0.18 0.13 -0.55 8.60 8.52 1wicA17 GLU 102 HA 0.04 0.09 0.60 -0.75 4.29 4.27 1wicA17 GLU 102 HB2 0.08 -0.05 0.16 -0.04 2.09 2.24 1wicA17 GLU 102 HB3 0.06 -0.00 0.07 -0.04 1.99 2.09 1wicA17 GLU 102 HG2 0.01 0.26 0.03 -0.04 2.34 2.60 1wicA17 GLU 102 HG3 0.03 -0.06 0.02 -0.04 2.34 2.30 1wicA17 MET 103 H -0.12 0.65 0.40 -0.55 8.47 8.85 1wicA17 MET 103 HA -0.03 0.08 0.63 -0.75 4.52 4.45 1wicA17 MET 103 HB2 -0.34 0.09 -0.27 -0.04 2.15 1.58 1wicA17 MET 103 HB3 -0.38 -0.08 -0.09 -0.04 2.03 1.44 1wicA17 MET 103 HG2 -2.39 -0.01 -0.05 -0.04 2.63 0.14 1wicA17 MET 103 HG3 -1.71 0.06 -0.11 -0.04 2.56 0.76 1wicA17 MET 103 HE3 -0.58 -0.03 -0.10 -0.04 2.10 1.35 1wicA17 GLU 104 H -0.07 0.03 0.06 -0.55 8.60 8.08 1wicA17 GLU 104 HA -0.01 0.16 0.38 -0.75 4.29 4.07 1wicA17 GLU 104 HB2 -0.03 -0.02 0.22 -0.04 2.09 2.22 1wicA17 GLU 104 HB3 -0.01 -0.03 0.23 -0.04 1.99 2.14 1wicA17 GLU 104 HG2 0.05 0.06 0.04 -0.04 2.34 2.44 1wicA17 GLU 104 HG3 0.03 0.01 0.11 -0.04 2.34 2.45 1wicA17 GLN 105 H -0.03 0.03 0.18 -0.55 8.47 8.11 1wicA17 GLN 105 HA -0.04 0.25 0.84 -0.75 4.36 4.67 1wicA17 GLN 105 HB2 -0.02 0.03 0.08 -0.04 2.15 2.19 1wicA17 GLN 105 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1wicA17 GLN 105 HG2 -0.02 -0.20 0.17 -0.04 2.40 2.31 1wicA17 GLN 105 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.32 1wicA17 GLN 105 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 1wicA17 GLN 105 HE22 -0.01 0.02 0.02 -0.04 7.69 7.69 1wicA17 SER 106 H -0.04 -0.01 0.11 -0.55 8.46 7.98 1wicA17 SER 106 HA -0.04 0.26 0.92 -0.75 4.49 4.87 1wicA17 SER 106 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.95 1wicA17 SER 106 HB3 -0.03 -0.01 -0.07 -0.04 3.93 3.77 1wicA17 SER 107 H -0.06 0.30 0.04 -0.55 8.46 8.20 1wicA17 SER 107 HA -0.10 0.01 0.42 -0.75 4.49 4.07 1wicA17 SER 107 HB2 -0.22 0.13 0.03 -0.04 3.95 3.84 1wicA17 SER 107 HB3 -0.15 0.08 -0.43 -0.04 3.93 3.38 1wicA17 GLY 108 H -0.07 0.12 0.11 -0.55 8.43 8.04 1wicA17 GLY 108 HA2 -0.04 0.24 0.58 -0.51 4.01 4.28 1wicA17 GLY 108 HA3 -0.04 0.00 0.33 -0.51 4.01 3.79 1wicA17 THR 109 H -0.11 -0.01 -0.32 -0.55 8.28 7.29 1wicA17 THR 109 HA -0.13 -0.01 0.16 -0.75 4.39 3.66 1wicA17 THR 109 HB -0.06 -0.07 0.16 -0.04 4.32 4.31 1wicA17 THR 109 HG23 -0.09 0.03 -0.28 -0.04 1.22 0.84 1wicA17 GLY 110 H -0.05 -0.22 -0.52 -0.55 8.43 7.09 1wicA17 GLY 110 HA2 -0.02 0.30 0.59 -0.51 4.01 4.37 1wicA17 GLY 110 HA3 -0.02 -0.06 0.28 -0.51 4.01 3.71 1wicA17 PRO 111 HA 0.02 0.23 0.53 -0.51 4.44 4.71 1wicA17 PRO 111 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1wicA17 PRO 111 HB3 0.02 0.12 0.11 -0.04 2.02 2.23 1wicA17 PRO 111 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 1wicA17 PRO 111 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 1wicA17 PRO 111 HD2 0.00 -0.01 0.22 -0.04 3.68 3.85 1wicA17 PRO 111 HD3 0.00 0.24 0.23 -0.04 3.65 4.08 1wicA17 ALA 112 H 0.01 0.13 0.02 -0.55 8.40 8.02 1wicA17 ALA 112 HA 0.03 0.19 0.45 -0.75 4.34 4.26 1wicA17 ALA 112 HB3 0.01 0.02 0.05 -0.04 1.41 1.46 1wicA17 GLU 113 H -0.00 0.08 -0.11 -0.55 8.60 8.02 1wicA17 GLU 113 HA -0.00 0.11 0.26 -0.75 4.29 3.90 1wicA17 GLU 113 HB2 -0.04 -0.15 -0.06 -0.04 2.09 1.80 1wicA17 GLU 113 HB3 -0.08 0.04 -0.05 -0.04 1.99 1.86 1wicA17 GLU 113 HG2 -0.04 -0.19 0.07 -0.04 2.34 2.14 1wicA17 GLU 113 HG3 -0.02 0.13 0.05 -0.04 2.34 2.45 1wicA17 LEU 114 H -0.01 0.24 -0.74 -0.55 8.37 7.31 1wicA17 LEU 114 HA -0.11 -0.01 0.36 -0.75 4.35 3.84 1wicA17 LEU 114 HB2 0.06 0.19 0.01 -0.04 1.64 1.85 1wicA17 LEU 114 HB3 0.24 0.04 -0.08 -0.04 1.64 1.80 1wicA17 LEU 114 HG -0.07 0.06 -0.19 -0.04 1.64 1.40 1wicA17 LEU 114 HD13 -0.17 0.01 -0.13 -0.04 0.93 0.59 1wicA17 LEU 114 HD23 -0.11 -0.02 -0.27 -0.04 0.89 0.44 1wicA17 SER 115 H 0.12 0.44 0.02 -0.55 8.46 8.49 1wicA17 SER 115 HA 0.24 0.01 0.28 -0.75 4.49 4.26 1wicA17 SER 115 HB2 0.08 0.20 0.25 -0.04 3.95 4.44 1wicA17 SER 115 HB3 0.08 -0.03 -0.05 -0.04 3.93 3.88 1wicA17 GLN 116 H 0.07 0.55 -0.93 -0.55 8.47 7.61 1wicA17 GLN 116 HA 0.06 0.09 0.55 -0.75 4.36 4.31 1wicA17 GLN 116 HB2 0.04 0.08 0.03 -0.04 2.15 2.26 1wicA17 GLN 116 HB3 0.03 -0.04 -0.06 -0.04 2.02 1.91 1wicA17 GLN 116 HG2 0.04 -0.01 -0.21 -0.04 2.40 2.18 1wicA17 GLN 116 HG3 0.03 -0.19 -0.43 -0.04 2.39 1.75 1wicA17 GLN 116 HE21 0.02 -0.10 -0.13 -0.04 6.97 6.72 1wicA17 GLN 116 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1wicA17 PHE 117 H 0.09 0.84 0.33 -0.55 8.34 9.05 1wicA17 PHE 117 HA -0.12 -0.02 0.43 -0.75 4.62 4.17 1wicA17 PHE 117 HB2 -0.23 -0.04 0.15 -0.04 3.15 2.98 1wicA17 PHE 117 HB3 -0.47 0.04 0.23 -0.04 3.06 2.82 1wicA17 PHE 117 HD2 -0.88 -0.00 -0.06 -0.04 7.28 6.29 1wicA17 PHE 117 HE2 -0.56 0.03 -0.06 -0.04 7.38 6.75 1wicA17 PHE 117 HZ -0.21 0.13 -0.70 -0.04 7.32 6.49 1wicA17 TRP 118 H 0.08 0.82 -0.19 -0.55 7.97 8.13 1wicA17 TRP 118 HA -0.18 0.02 0.35 -0.75 4.62 4.05 1wicA17 TRP 118 HB2 0.02 0.07 -0.14 -0.04 3.23 3.14 1wicA17 TRP 118 HB3 -0.01 0.01 -0.05 -0.04 3.23 3.14 1wicA17 TRP 118 HD1 0.05 -0.05 -0.33 -0.04 7.22 6.85 1wicA17 TRP 118 HE1 0.01 0.07 -0.33 -0.04 10.20 9.91 1wicA17 TRP 118 HE3 -0.08 0.10 -0.06 -0.04 7.59 7.51 1wicA17 TRP 118 HZ2 0.15 0.02 -0.98 -0.04 7.44 6.59 1wicA17 TRP 118 HZ3 0.05 -0.02 -0.19 -0.04 7.13 6.93 1wicA17 TRP 118 HH2 0.18 -0.15 -0.22 -0.04 7.19 6.96 1wicA17 LYS 119 H 0.07 0.32 -0.85 -0.55 8.42 7.41 1wicA17 LYS 119 HA 0.06 0.08 0.63 -0.75 4.32 4.34 1wicA17 LYS 119 HB2 0.06 -0.07 0.11 -0.04 1.87 1.92 1wicA17 LYS 119 HB3 0.06 0.11 0.30 -0.04 1.79 2.22 1wicA17 LYS 119 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 1wicA17 LYS 119 HG3 0.03 -0.11 0.02 -0.04 1.46 1.36 1wicA17 LYS 119 HD2 0.02 0.11 -0.00 -0.04 1.69 1.77 1wicA17 LYS 119 HD3 0.00 0.03 -0.70 -0.04 1.68 0.97 1wicA17 LYS 119 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.87 1wicA17 LYS 119 HE3 0.01 -0.07 -0.08 -0.04 2.99 2.82 1wicA17 GLU 120 H -0.11 0.25 -0.24 -0.55 8.60 7.95 1wicA17 GLU 120 HA -0.04 0.12 0.80 -0.75 4.29 4.41 1wicA17 GLU 120 HB2 -0.13 0.02 0.18 -0.04 2.09 2.12 1wicA17 GLU 120 HB3 -0.08 -0.07 -0.01 -0.04 1.99 1.78 1wicA17 GLU 120 HG2 -0.02 0.05 -0.08 -0.04 2.34 2.25 1wicA17 GLU 120 HG3 -0.00 -0.02 -0.10 -0.04 2.34 2.17 1wicA17 VAL 121 H -0.36 0.65 0.16 -0.55 8.24 8.13 1wicA17 VAL 121 HA -0.17 0.04 0.52 -0.75 4.13 3.76 1wicA17 VAL 121 HB -0.13 -0.01 0.02 -0.04 2.12 1.97 1wicA17 VAL 121 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.75 1wicA17 VAL 121 HG23 -1.62 -0.05 -0.07 -0.04 0.95 -0.83 1wicA17 PRO 122 HA 0.01 0.24 0.49 -0.51 4.44 4.67 1wicA17 PRO 122 HB2 0.01 -0.17 0.13 -0.04 2.28 2.20 1wicA17 PRO 122 HB3 0.00 0.13 0.14 -0.04 2.02 2.25 1wicA17 PRO 122 HG2 0.01 -0.06 0.08 -0.04 2.03 2.02 1wicA17 PRO 122 HG3 -0.00 0.12 0.11 -0.04 2.03 2.21 1wicA17 PRO 122 HD2 -0.02 0.01 0.23 -0.04 3.68 3.85 1wicA17 PRO 122 HD3 -0.05 0.31 0.31 -0.04 3.65 4.18 1wicA17 ARG 123 H 0.02 0.20 0.16 -0.55 8.46 8.28 1wicA17 ARG 123 HA 0.04 0.19 0.50 -0.75 4.34 4.32 1wicA17 ARG 123 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 1wicA17 ARG 123 HB3 0.01 0.05 0.11 -0.04 1.80 1.92 1wicA17 ARG 123 HG2 0.01 -0.07 0.03 -0.04 1.67 1.61 1wicA17 ARG 123 HG3 0.01 0.02 0.00 -0.04 1.67 1.66 1wicA17 ARG 123 HD2 0.01 0.03 0.04 -0.04 3.22 3.25 1wicA17 ARG 123 HD3 0.01 0.01 0.10 -0.04 3.22 3.30 1wicA17 ASN 124 H 0.03 -0.09 -0.56 -0.55 8.53 7.36 1wicA17 ASN 124 HA 0.03 0.25 0.78 -0.75 4.76 5.07 1wicA17 ASN 124 HB2 0.02 -0.08 0.03 -0.04 2.88 2.81 1wicA17 ASN 124 HB3 0.03 0.04 -0.10 -0.04 2.79 2.72 1wicA17 ASN 124 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.93 1wicA17 ASN 124 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1wicA17 LYS 125 H 0.05 0.05 -0.17 -0.55 8.42 7.79 1wicA17 LYS 125 HA 0.06 0.20 0.82 -0.75 4.32 4.65 1wicA17 LYS 125 HB2 0.03 0.04 0.07 -0.04 1.87 1.96 1wicA17 LYS 125 HB3 0.05 -0.00 0.09 -0.04 1.79 1.88 1wicA17 LYS 125 HG2 0.03 -0.19 -0.16 -0.04 1.46 1.09 1wicA17 LYS 125 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1wicA17 LYS 125 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1wicA17 LYS 125 HD3 0.03 0.06 -0.12 -0.04 1.68 1.62 1wicA17 LYS 125 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 1wicA17 LYS 125 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1wicA17 VAL 126 H 0.10 0.41 0.01 -0.55 8.24 8.21 1wicA17 VAL 126 HA 0.34 -0.00 0.41 -0.75 4.13 4.13 1wicA17 VAL 126 HB 0.10 -0.04 0.06 -0.04 2.12 2.20 1wicA17 VAL 126 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1wicA17 VAL 126 HG23 0.28 -0.04 -0.20 -0.04 0.95 0.96 1wicA17 MET 127 H 0.25 0.53 0.32 -0.55 8.47 9.03 1wicA17 MET 127 HA 0.12 0.08 0.56 -0.75 4.52 4.52 1wicA17 MET 127 HB2 0.17 0.02 0.18 -0.04 2.15 2.47 1wicA17 MET 127 HB3 0.21 0.08 0.34 -0.04 2.03 2.62 1wicA17 MET 127 HG2 0.19 0.03 -0.36 -0.04 2.63 2.45 1wicA17 MET 127 HG3 0.20 -0.00 -0.00 -0.04 2.56 2.71 1wicA17 MET 127 HE3 0.27 0.02 -0.09 -0.04 2.10 2.25 1wicA17 GLU 128 H 0.06 0.20 0.21 -0.55 8.60 8.52 1wicA17 GLU 128 HA 0.01 0.37 1.10 -0.75 4.29 5.02 1wicA17 GLU 128 HB2 -0.01 0.00 0.13 -0.04 2.09 2.18 1wicA17 GLU 128 HB3 -0.03 -0.05 -0.08 -0.04 1.99 1.79 1wicA17 GLU 128 HG2 -0.09 -0.05 -0.16 -0.04 2.34 2.00 1wicA17 GLU 128 HG3 -0.06 -0.01 -0.36 -0.04 2.34 1.87 1wicA17 HIS 129 H 0.06 1.02 0.41 -0.55 8.41 9.36 1wicA17 HIS 129 HA -0.23 0.16 1.03 -0.75 4.63 4.84 1wicA17 HIS 129 HB2 -0.13 0.00 -0.13 -0.04 3.26 2.97 1wicA17 HIS 129 HB3 -0.09 -0.04 0.06 -0.04 3.20 3.09 1wicA17 HIS 129 HD2 -1.12 0.01 0.03 -0.04 6.97 5.85 1wicA17 HIS 129 HE1 -0.14 -0.05 -0.05 -0.04 7.75 7.47 1wicA17 ARG 130 H -0.38 0.20 0.14 -0.55 8.46 7.87 1wicA17 ARG 130 HA -0.10 0.22 1.06 -0.75 4.34 4.76 1wicA17 ARG 130 HB2 -0.17 -0.03 0.13 -0.04 1.90 1.79 1wicA17 ARG 130 HB3 -0.12 0.05 -0.02 -0.04 1.80 1.68 1wicA17 ARG 130 HG2 -0.07 -0.04 -0.07 -0.04 1.67 1.46 1wicA17 ARG 130 HG3 -0.07 0.01 -0.01 -0.04 1.67 1.55 1wicA17 ARG 130 HD2 -0.07 -0.05 -0.18 -0.04 3.22 2.88 1wicA17 ARG 130 HD3 -0.09 0.03 -0.04 -0.04 3.22 3.07 1wicA17 LEU 131 H -0.02 0.40 0.15 -0.55 8.37 8.35 1wicA17 LEU 131 HA -0.14 0.21 0.82 -0.75 4.35 4.49 1wicA17 LEU 131 HB2 -0.00 -0.05 -0.07 -0.04 1.64 1.47 1wicA17 LEU 131 HB3 -0.06 -0.01 -0.13 -0.04 1.64 1.40 1wicA17 LEU 131 HG -0.05 0.10 -0.15 -0.04 1.64 1.50 1wicA17 LEU 131 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.67 1wicA17 LEU 131 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.73 1wicA17 ARG 132 H -0.06 0.16 -0.07 -0.55 8.46 7.94 1wicA17 ARG 132 HA 0.02 0.20 0.91 -0.75 4.34 4.71 1wicA17 ARG 132 HB2 -0.04 0.04 0.03 -0.04 1.90 1.88 1wicA17 ARG 132 HB3 -0.06 0.05 -0.16 -0.04 1.80 1.59 1wicA17 ARG 132 HG2 -0.08 0.02 -0.17 -0.04 1.67 1.40 1wicA17 ARG 132 HG3 -0.09 -0.28 -0.72 -0.04 1.67 0.54 1wicA17 ARG 132 HD2 -0.16 -0.13 -0.08 -0.04 3.22 2.80 1wicA17 ARG 132 HD3 -0.10 0.12 -0.14 -0.04 3.22 3.06 1wicA17 CYS 133 H 0.04 0.20 0.12 -0.55 8.50 8.32 1wicA17 CYS 133 HA 0.10 0.12 0.62 -0.75 4.58 4.66 1wicA17 CYS 133 HB2 0.09 -0.02 -0.02 -0.04 2.97 2.98 1wicA17 CYS 133 HB3 0.22 0.00 -0.09 -0.04 2.97 3.07 1wicA17 HIS 134 H 0.03 0.86 0.33 -0.55 8.41 9.09 1wicA17 HIS 134 HA -0.14 0.15 0.64 -0.75 4.63 4.53 1wicA17 HIS 134 HB2 -0.69 -0.19 -0.07 -0.04 3.26 2.28 1wicA17 HIS 134 HB3 -0.22 -0.05 0.20 -0.04 3.20 3.09 1wicA17 HIS 134 HD2 -0.64 -0.07 -0.06 -0.04 6.97 6.15 1wicA17 HIS 134 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.75 1wicA17 THR 135 H 0.02 0.32 -0.68 -0.55 8.28 7.40 1wicA17 THR 135 HA 0.09 0.12 0.40 -0.75 4.39 4.25 1wicA17 THR 135 HB 0.04 -0.12 0.09 -0.04 4.32 4.29 1wicA17 THR 135 HG23 0.08 0.00 -0.31 -0.04 1.22 0.95 1wicA17 VAL 136 H 0.04 0.08 0.01 -0.55 8.24 7.83 1wicA17 VAL 136 HA 0.01 0.07 0.35 -0.75 4.13 3.81 1wicA17 VAL 136 HB 0.07 0.31 -0.15 -0.04 2.12 2.31 1wicA17 VAL 136 HG13 0.06 0.00 -0.01 -0.04 0.97 0.99 1wicA17 VAL 136 HG23 0.03 -0.02 0.07 -0.04 0.95 1.00 1wicA17 GLU 137 H 0.01 0.24 -0.01 -0.55 8.60 8.30 1wicA17 GLU 137 HA 0.01 0.15 0.77 -0.75 4.29 4.47 1wicA17 GLU 137 HB2 0.02 -0.07 -0.14 -0.04 2.09 1.87 1wicA17 GLU 137 HB3 0.01 0.01 0.24 -0.04 1.99 2.21 1wicA17 GLU 137 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1wicA17 GLU 137 HG3 0.01 0.02 0.11 -0.04 2.34 2.44 1wicA17 SER 138 H 0.01 0.10 -0.03 -0.55 8.46 7.99 1wicA17 SER 138 HA -0.00 0.02 0.35 -0.75 4.49 4.11 1wicA17 SER 138 HB2 0.00 0.01 -0.45 -0.04 3.95 3.48 1wicA17 SER 138 HB3 -0.00 0.05 0.03 -0.04 3.93 3.96 1wicA17 SER 139 H -0.00 0.16 0.02 -0.55 8.46 8.09 1wicA17 SER 139 HA -0.01 0.08 0.45 -0.75 4.49 4.26 1wicA17 SER 139 HB2 -0.01 0.11 -0.29 -0.04 3.95 3.72 1wicA17 SER 139 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.85 1wicA17 LYS 140 H -0.01 0.26 0.09 -0.55 8.42 8.20 1wicA17 LYS 140 HA -0.01 0.15 0.69 -0.75 4.32 4.40 1wicA17 LYS 140 HB2 -0.01 -0.15 -0.21 -0.04 1.87 1.46 1wicA17 LYS 140 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 1wicA17 LYS 140 HG2 -0.01 0.05 0.18 -0.04 1.46 1.64 1wicA17 LYS 140 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1wicA17 LYS 140 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 1wicA17 LYS 140 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 1wicA17 LYS 140 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1wicA17 LYS 140 HE3 -0.01 0.10 0.01 -0.04 2.99 3.05 1wicA17 PRO 141 HA -0.01 0.11 0.54 -0.51 4.44 4.57 1wicA17 PRO 141 HB2 -0.01 0.10 0.08 -0.04 2.28 2.41 1wicA17 PRO 141 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 1wicA17 PRO 141 HG2 -0.01 0.04 -0.00 -0.04 2.03 2.01 1wicA17 PRO 141 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 1wicA17 PRO 141 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 1wicA17 PRO 141 HD3 -0.01 0.14 0.10 -0.04 3.65 3.83 1wicA17 ASN 142 H -0.01 0.30 0.24 -0.55 8.53 8.52 1wicA17 ASN 142 HA -0.01 0.12 0.71 -0.75 4.76 4.82 1wicA17 ASN 142 HB2 -0.01 0.05 -0.19 -0.04 2.88 2.68 1wicA17 ASN 142 HB3 -0.01 -0.01 -0.04 -0.04 2.79 2.69 1wicA17 ASN 142 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.98 1wicA17 ASN 142 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 1wicA17 SER 143 H -0.01 0.08 0.08 -0.55 8.46 8.07 1wicA17 SER 143 HA -0.01 -0.02 0.39 -0.75 4.49 4.10 1wicA17 SER 143 HB2 -0.01 0.00 -0.42 -0.04 3.95 3.48 1wicA17 SER 143 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 1wicA17 LEU 144 H -0.01 0.14 -0.01 -0.55 8.37 7.94 1wicA17 LEU 144 HA -0.01 0.02 0.39 -0.75 4.35 3.99 1wicA17 LEU 144 HB2 -0.01 0.06 -0.58 -0.04 1.64 1.07 1wicA17 LEU 144 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.56 1wicA17 LEU 144 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 1wicA17 LEU 144 HD13 -0.01 0.02 0.07 -0.04 0.93 0.97 1wicA17 LEU 144 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1wicA17 MET 145 H -0.01 0.15 -0.06 -0.55 8.47 8.01 1wicA17 MET 145 HA -0.00 0.09 0.43 -0.75 4.52 4.29 1wicA17 MET 145 HB2 -0.01 -0.10 -0.40 -0.04 2.15 1.61 1wicA17 MET 145 HB3 -0.00 -0.02 0.17 -0.04 2.03 2.14 1wicA17 MET 145 HG2 -0.00 0.14 0.26 -0.04 2.63 2.98 1wicA17 MET 145 HG3 -0.00 -0.04 0.06 -0.04 2.56 2.54 1wicA17 MET 145 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1wicA17 LEU 146 H -0.00 0.41 0.18 -0.55 8.37 8.41 1wicA17 LEU 146 HA -0.00 0.08 0.39 -0.75 4.35 4.06 1wicA17 LEU 146 HB2 -0.01 -0.08 -0.40 -0.04 1.64 1.12 1wicA17 LEU 146 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.53 1wicA17 LEU 146 HG -0.00 0.24 0.33 -0.04 1.64 2.17 1wicA17 LEU 146 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1wicA17 LEU 146 HD23 -0.00 -0.04 0.12 -0.04 0.89 0.92 1wicA17 SER 147 H -0.00 0.07 0.14 -0.55 8.46 8.13 1wicA17 SER 147 HA -0.00 0.18 0.64 -0.75 4.49 4.55 1wicA17 SER 147 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.00 1wicA17 SER 147 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 1wicA17 GLY 148 H -0.00 -0.02 0.06 -0.55 8.43 7.92 1wicA17 GLY 148 HA2 -0.00 0.03 0.35 -0.51 4.01 3.87 1wicA17 GLY 148 HA3 -0.01 0.06 0.26 -0.51 4.01 3.82 1wicA17 PRO 149 HA 0.00 0.19 0.45 -0.51 4.44 4.57 1wicA17 PRO 149 HB2 0.00 0.03 0.21 -0.04 2.28 2.48 1wicA17 PRO 149 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1wicA17 PRO 149 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 1wicA17 PRO 149 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1wicA17 PRO 149 HD2 -0.00 0.10 0.08 -0.04 3.68 3.82 1wicA17 PRO 149 HD3 -0.00 -0.01 0.11 -0.04 3.65 3.71 1wicA17 SER 150 H -0.00 0.82 -0.02 -0.55 8.46 8.71 1wicA17 SER 150 HA -0.00 0.15 0.96 -0.75 4.49 4.85 1wicA17 SER 150 HB2 -0.01 0.08 -0.09 -0.04 3.95 3.89 1wicA17 SER 150 HB3 -0.01 -0.06 -0.07 -0.04 3.93 3.76 1wicA17 SER 151 H 0.00 0.04 0.08 -0.55 8.46 8.04 1wicA17 SER 151 HA 0.00 0.26 0.91 -0.75 4.49 4.92 1wicA17 SER 151 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 1wicA17 SER 151 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 1wicA17 GLY 152 H 0.00 0.05 0.07 -0.55 8.43 8.01 1wicA17 GLY 152 HA2 -0.02 0.15 0.25 -0.51 4.01 3.88 1wicA17 GLY 152 HA3 -0.01 0.11 0.19 -0.51 4.01 3.79