============================================================================= 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 6.902 -3.851 -7.089 -99.200 -91.000 HIS 20 0.900 1.878 -9.097 -8.465 -99.200 -91.000 TYR 28 0.840 -3.052 10.972 -6.383 -99.200 -91.000 PHE 29 1.000 -2.586 8.684 2.653 -99.200 -91.000 PHE 53 1.000 -0.513 -8.627 4.672 -99.200 -91.000 TYR 63 0.840 1.385 9.078 7.878 -99.200 -91.000 HIS 85 0.900 -3.307 11.910 15.771 -99.200 -91.000 PHE 96 1.000 1.886 5.217 4.345 -99.200 -91.000 PHE 117 1.000 7.625 -16.383 6.600 -99.200 -91.000 TRP 118 1.040 6.618 -11.027 9.246 -99.200 -91.000 TRP6 118 1.020 7.313 -10.082 7.212 -99.200 -91.000 HIS 129 0.900 6.369 -0.910 -4.307 -99.200 -91.000 HIS 134 0.900 1.494 12.515 -7.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wicA14 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 1wicA14 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 1wicA14 SER 2 H -0.00 0.16 0.02 -0.55 8.46 8.09 1wicA14 SER 2 HA -0.00 0.15 0.76 -0.75 4.49 4.63 1wicA14 SER 2 HB2 -0.00 0.08 -0.18 -0.04 3.95 3.80 1wicA14 SER 2 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 1wicA14 SER 3 H -0.00 0.24 -0.01 -0.55 8.46 8.14 1wicA14 SER 3 HA -0.00 0.04 0.45 -0.75 4.49 4.22 1wicA14 SER 3 HB2 -0.00 0.21 0.12 -0.04 3.95 4.24 1wicA14 SER 3 HB3 -0.00 -0.05 -0.10 -0.04 3.93 3.73 1wicA14 GLY 4 H -0.00 0.30 0.19 -0.55 8.43 8.36 1wicA14 GLY 4 HA2 -0.00 0.11 0.68 -0.51 4.01 4.28 1wicA14 GLY 4 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 1wicA14 SER 5 H -0.00 0.10 0.16 -0.55 8.46 8.17 1wicA14 SER 5 HA -0.00 0.12 0.65 -0.75 4.49 4.50 1wicA14 SER 5 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.00 1wicA14 SER 5 HB3 -0.00 0.13 0.08 -0.04 3.93 4.10 1wicA14 SER 6 H -0.00 0.15 0.22 -0.55 8.46 8.28 1wicA14 SER 6 HA -0.01 0.25 0.95 -0.75 4.49 4.94 1wicA14 SER 6 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.95 1wicA14 SER 6 HB3 -0.01 0.06 -0.06 -0.04 3.93 3.88 1wicA14 GLY 7 H -0.01 0.11 0.07 -0.55 8.43 8.06 1wicA14 GLY 7 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 1wicA14 GLY 7 HA3 -0.01 0.21 0.83 -0.51 4.01 4.54 1wicA14 LYS 8 H -0.01 0.25 0.18 -0.55 8.42 8.29 1wicA14 LYS 8 HA -0.01 0.15 0.84 -0.75 4.32 4.55 1wicA14 LYS 8 HB2 -0.01 -0.07 0.00 -0.04 1.87 1.75 1wicA14 LYS 8 HB3 -0.01 0.15 0.02 -0.04 1.79 1.91 1wicA14 LYS 8 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 1wicA14 LYS 8 HG3 -0.01 0.14 0.12 -0.04 1.46 1.66 1wicA14 LYS 8 HD2 -0.01 -0.04 -0.25 -0.04 1.69 1.34 1wicA14 LYS 8 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.50 1wicA14 LYS 8 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1wicA14 LYS 8 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1wicA14 LYS 9 H -0.01 0.09 0.13 -0.55 8.42 8.07 1wicA14 LYS 9 HA -0.00 0.09 0.49 -0.75 4.32 4.14 1wicA14 LYS 9 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.90 1wicA14 LYS 9 HB3 0.00 0.15 0.10 -0.04 1.79 2.00 1wicA14 LYS 9 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 1wicA14 LYS 9 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.35 1wicA14 LYS 9 HD2 0.00 0.02 0.03 -0.04 1.69 1.69 1wicA14 LYS 9 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1wicA14 LYS 9 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1wicA14 LYS 9 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 1wicA14 PRO 10 HA 0.00 0.07 0.54 -0.51 4.44 4.54 1wicA14 PRO 10 HB2 0.01 0.14 0.05 -0.04 2.28 2.44 1wicA14 PRO 10 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1wicA14 PRO 10 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1wicA14 PRO 10 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 1wicA14 PRO 10 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1wicA14 PRO 10 HD3 0.00 0.11 0.24 -0.04 3.65 3.96 1wicA14 LEU 11 H 0.01 0.05 0.11 -0.55 8.37 8.00 1wicA14 LEU 11 HA 0.02 0.20 0.69 -0.75 4.35 4.51 1wicA14 LEU 11 HB2 0.01 -0.00 0.10 -0.04 1.64 1.71 1wicA14 LEU 11 HB3 0.02 0.01 0.12 -0.04 1.64 1.74 1wicA14 LEU 11 HG 0.03 -0.01 0.10 -0.04 1.64 1.72 1wicA14 LEU 11 HD13 0.01 0.02 -0.10 -0.04 0.93 0.82 1wicA14 LEU 11 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 1wicA14 SER 12 H 0.03 0.16 0.18 -0.55 8.46 8.29 1wicA14 SER 12 HA 0.02 0.26 1.01 -0.75 4.49 5.03 1wicA14 SER 12 HB2 0.05 -0.14 0.10 -0.04 3.95 3.92 1wicA14 SER 12 HB3 0.04 0.04 0.03 -0.04 3.93 4.01 1wicA14 VAL 13 H 0.01 0.28 0.14 -0.55 8.24 8.12 1wicA14 VAL 13 HA 0.05 0.23 0.93 -0.75 4.13 4.58 1wicA14 VAL 13 HB 0.00 -0.02 0.00 -0.04 2.12 2.06 1wicA14 VAL 13 HG13 0.05 0.01 -0.29 -0.04 0.97 0.70 1wicA14 VAL 13 HG23 0.02 -0.03 -0.35 -0.04 0.95 0.55 1wicA14 PHE 14 H 0.13 0.67 0.15 -0.55 8.34 8.73 1wicA14 PHE 14 HA -0.16 0.06 0.52 -0.75 4.62 4.29 1wicA14 PHE 14 HB2 -0.22 -0.03 0.13 -0.04 3.15 2.99 1wicA14 PHE 14 HB3 -0.24 -0.03 0.34 -0.04 3.06 3.09 1wicA14 PHE 14 HD2 -0.25 -0.02 0.02 -0.04 7.28 6.98 1wicA14 PHE 14 HE2 -0.10 0.00 -0.05 -0.04 7.38 7.19 1wicA14 PHE 14 HZ -0.06 0.02 -0.04 -0.04 7.32 7.20 1wicA14 LYS 15 H -0.40 0.27 0.24 -0.55 8.42 7.97 1wicA14 LYS 15 HA -2.03 0.00 0.43 -0.75 4.32 1.97 1wicA14 LYS 15 HB2 -0.38 -0.02 0.21 -0.04 1.87 1.64 1wicA14 LYS 15 HB3 -0.47 0.05 0.07 -0.04 1.79 1.40 1wicA14 LYS 15 HG2 -0.28 0.18 0.11 -0.04 1.46 1.42 1wicA14 LYS 15 HG3 -0.17 -0.02 0.09 -0.04 1.46 1.32 1wicA14 LYS 15 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1wicA14 LYS 15 HD3 -0.16 0.00 -0.04 -0.04 1.68 1.44 1wicA14 LYS 15 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.90 1wicA14 LYS 15 HE3 -0.06 0.06 -0.00 -0.04 2.99 2.95 1wicA14 GLY 16 H -0.54 0.22 0.31 -0.55 8.43 7.87 1wicA14 GLY 16 HA2 -0.63 0.09 0.34 -0.51 4.01 3.29 1wicA14 GLY 16 HA3 -0.11 0.10 0.15 -0.51 4.01 3.65 1wicA14 PRO 17 HA 0.01 0.15 0.47 -0.51 4.44 4.56 1wicA14 PRO 17 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 1wicA14 PRO 17 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1wicA14 PRO 17 HG2 0.05 0.05 0.04 -0.04 2.03 2.13 1wicA14 PRO 17 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1wicA14 PRO 17 HD2 0.05 0.05 0.17 -0.04 3.68 3.91 1wicA14 PRO 17 HD3 -0.10 0.16 0.18 -0.04 3.65 3.85 1wicA14 LEU 18 H 0.07 0.03 -0.35 -0.55 8.37 7.57 1wicA14 LEU 18 HA 0.02 0.19 0.90 -0.75 4.35 4.71 1wicA14 LEU 18 HB2 0.09 -0.08 0.01 -0.04 1.64 1.62 1wicA14 LEU 18 HB3 0.05 -0.00 -0.05 -0.04 1.64 1.60 1wicA14 LEU 18 HG 0.07 -0.08 -0.15 -0.04 1.64 1.43 1wicA14 LEU 18 HD13 0.08 0.02 0.09 -0.04 0.93 1.08 1wicA14 LEU 18 HD23 0.03 0.06 -0.15 -0.04 0.89 0.79 1wicA14 LEU 19 H 0.11 0.17 0.03 -0.55 8.37 8.14 1wicA14 LEU 19 HA 0.01 0.26 0.89 -0.75 4.35 4.76 1wicA14 LEU 19 HB2 0.12 -0.08 -0.14 -0.04 1.64 1.50 1wicA14 LEU 19 HB3 0.14 0.06 -0.05 -0.04 1.64 1.75 1wicA14 LEU 19 HG 0.02 0.05 -0.15 -0.04 1.64 1.52 1wicA14 LEU 19 HD13 -0.03 0.02 -0.43 -0.04 0.93 0.45 1wicA14 LEU 19 HD23 0.10 -0.00 -0.14 -0.04 0.89 0.80 1wicA14 HIS 20 H 0.03 0.34 0.25 -0.55 8.41 8.48 1wicA14 HIS 20 HA -0.02 0.08 0.72 -0.75 4.63 4.65 1wicA14 HIS 20 HB2 -0.02 -0.19 0.16 -0.04 3.26 3.17 1wicA14 HIS 20 HB3 -0.02 0.07 -0.06 -0.04 3.20 3.15 1wicA14 HIS 20 HD2 -0.05 -0.02 -0.08 -0.04 6.97 6.78 1wicA14 HIS 20 HE1 -0.10 0.27 -0.13 -0.04 7.75 7.74 1wicA14 ILE 21 H 0.17 0.38 0.31 -0.55 8.25 8.57 1wicA14 ILE 21 HA 0.11 0.21 1.03 -0.75 4.18 4.78 1wicA14 ILE 21 HB 0.15 -0.10 0.18 -0.04 1.89 2.08 1wicA14 ILE 21 HG12 0.30 -0.08 -0.29 -0.04 1.49 1.38 1wicA14 ILE 21 HG13 0.07 -0.05 -0.02 -0.04 1.21 1.17 1wicA14 ILE 21 HG23 0.20 0.06 -0.01 -0.04 0.93 1.14 1wicA14 ILE 21 HD13 0.20 0.01 -0.15 -0.04 0.88 0.90 1wicA14 SER 22 H 0.04 0.30 0.29 -0.55 8.46 8.55 1wicA14 SER 22 HA 0.05 -0.03 0.98 -0.75 4.49 4.73 1wicA14 SER 22 HB2 0.03 -0.01 -0.18 -0.04 3.95 3.75 1wicA14 SER 22 HB3 0.00 -0.08 0.17 -0.04 3.93 3.98 1wicA14 PRO 23 HA 0.03 0.17 0.50 -0.51 4.44 4.63 1wicA14 PRO 23 HB2 0.03 -0.17 0.17 -0.04 2.28 2.26 1wicA14 PRO 23 HB3 0.02 0.01 0.22 -0.04 2.02 2.23 1wicA14 PRO 23 HG2 -0.03 0.17 0.03 -0.04 2.03 2.16 1wicA14 PRO 23 HG3 -0.01 0.01 0.17 -0.04 2.03 2.16 1wicA14 PRO 23 HD2 -0.06 0.04 0.12 -0.04 3.68 3.74 1wicA14 PRO 23 HD3 -0.05 0.17 0.33 -0.04 3.65 4.06 1wicA14 ALA 24 H 0.06 0.16 0.06 -0.55 8.40 8.13 1wicA14 ALA 24 HA 0.18 0.12 0.52 -0.75 4.34 4.41 1wicA14 ALA 24 HB3 0.11 0.01 -0.00 -0.04 1.41 1.49 1wicA14 GLU 25 H 0.06 0.12 -0.02 -0.55 8.60 8.22 1wicA14 GLU 25 HA -0.07 0.22 0.96 -0.75 4.29 4.64 1wicA14 GLU 25 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 1wicA14 GLU 25 HB3 -0.07 0.01 0.22 -0.04 1.99 2.11 1wicA14 GLU 25 HG2 -0.37 0.18 0.15 -0.04 2.34 2.26 1wicA14 GLU 25 HG3 -0.14 -0.10 -0.13 -0.04 2.34 1.93 1wicA14 GLU 26 H -0.03 0.23 -0.36 -0.55 8.60 7.89 1wicA14 GLU 26 HA -0.08 0.16 0.53 -0.75 4.29 4.16 1wicA14 GLU 26 HB2 -0.07 0.05 -0.00 -0.04 2.09 2.03 1wicA14 GLU 26 HB3 0.02 0.12 -0.14 -0.04 1.99 1.94 1wicA14 GLU 26 HG2 0.03 -0.05 -0.05 -0.04 2.34 2.23 1wicA14 GLU 26 HG3 0.00 -0.07 0.10 -0.04 2.34 2.34 1wicA14 LEU 27 H -0.08 0.90 0.37 -0.55 8.37 9.02 1wicA14 LEU 27 HA -0.12 0.14 0.87 -0.75 4.35 4.48 1wicA14 LEU 27 HB2 -0.06 0.09 -0.08 -0.04 1.64 1.55 1wicA14 LEU 27 HB3 0.18 -0.07 -0.03 -0.04 1.64 1.68 1wicA14 LEU 27 HG -0.57 -0.02 -0.12 -0.04 1.64 0.89 1wicA14 LEU 27 HD13 -0.24 0.00 -0.16 -0.04 0.93 0.49 1wicA14 LEU 27 HD23 -0.63 -0.00 -0.19 -0.04 0.89 0.03 1wicA14 TYR 28 H -0.02 0.22 0.07 -0.55 8.29 8.01 1wicA14 TYR 28 HA 0.11 0.26 0.92 -0.75 4.56 5.10 1wicA14 TYR 28 HB2 -0.04 -0.02 0.10 -0.04 3.06 3.06 1wicA14 TYR 28 HB3 -0.02 -0.00 -0.01 -0.04 2.98 2.91 1wicA14 TYR 28 HD2 0.01 0.04 -0.01 -0.04 7.15 7.15 1wicA14 TYR 28 HE2 -0.12 0.02 -0.02 -0.04 6.85 6.69 1wicA14 PHE 29 H 0.53 0.21 -0.08 -0.55 8.34 8.45 1wicA14 PHE 29 HA 0.03 0.05 0.31 -0.75 4.62 4.25 1wicA14 PHE 29 HB2 0.06 -0.01 0.16 -0.04 3.15 3.31 1wicA14 PHE 29 HB3 0.05 0.17 0.03 -0.04 3.06 3.26 1wicA14 PHE 29 HD2 0.01 0.20 -0.02 -0.04 7.28 7.43 1wicA14 PHE 29 HE2 -0.09 -0.00 -0.16 -0.04 7.38 7.09 1wicA14 PHE 29 HZ -0.45 -0.02 -0.16 -0.04 7.32 6.65 1wicA14 GLY 30 H 0.03 0.20 0.08 -0.55 8.43 8.20 1wicA14 GLY 30 HA2 0.03 0.16 0.34 -0.51 4.01 4.03 1wicA14 GLY 30 HA3 0.07 0.11 0.63 -0.51 4.01 4.31 1wicA14 SER 31 H -0.02 0.17 0.15 -0.55 8.46 8.22 1wicA14 SER 31 HA -0.10 0.19 0.90 -0.75 4.49 4.72 1wicA14 SER 31 HB2 -0.06 -0.02 0.17 -0.04 3.95 4.00 1wicA14 SER 31 HB3 -0.12 -0.02 0.03 -0.04 3.93 3.78 1wicA14 ILE 32 H -0.08 0.19 0.04 -0.55 8.25 7.85 1wicA14 ILE 32 HA -0.05 0.01 0.37 -0.75 4.18 3.76 1wicA14 ILE 32 HB -0.04 0.15 0.25 -0.04 1.89 2.21 1wicA14 ILE 32 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.38 1wicA14 ILE 32 HG13 -0.08 -0.04 -0.10 -0.04 1.21 0.95 1wicA14 ILE 32 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1wicA14 ILE 32 HD13 -0.05 0.05 -0.14 -0.04 0.88 0.69 1wicA14 GLU 33 H -0.02 0.52 0.33 -0.55 8.60 8.89 1wicA14 GLU 33 HA -0.01 0.02 0.55 -0.75 4.29 4.10 1wicA14 GLU 33 HB2 -0.01 0.13 0.20 -0.04 2.09 2.36 1wicA14 GLU 33 HB3 -0.00 -0.10 0.04 -0.04 1.99 1.89 1wicA14 GLU 33 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 1wicA14 GLU 33 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 1wicA14 SER 34 H 0.00 0.10 0.15 -0.55 8.46 8.16 1wicA14 SER 34 HA 0.02 0.21 0.43 -0.75 4.49 4.39 1wicA14 SER 34 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 1wicA14 SER 34 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94 1wicA14 GLY 35 H 0.01 -0.04 -0.24 -0.55 8.43 7.61 1wicA14 GLY 35 HA2 0.01 0.02 0.47 -0.51 4.01 4.00 1wicA14 GLY 35 HA3 0.01 -0.00 0.24 -0.51 4.01 3.75 1wicA14 GLU 36 H 0.02 0.07 0.12 -0.55 8.60 8.27 1wicA14 GLU 36 HA 0.04 -0.04 0.38 -0.75 4.29 3.91 1wicA14 GLU 36 HB2 0.01 0.15 -0.05 -0.04 2.09 2.17 1wicA14 GLU 36 HB3 0.02 -0.01 0.05 -0.04 1.99 2.01 1wicA14 GLU 36 HG2 0.02 0.00 0.04 -0.04 2.34 2.37 1wicA14 GLU 36 HG3 0.01 -0.04 -0.13 -0.04 2.34 2.14 1wicA14 LYS 37 H 0.07 0.10 -0.04 -0.55 8.42 8.00 1wicA14 LYS 37 HA 0.08 0.20 0.68 -0.75 4.32 4.53 1wicA14 LYS 37 HB2 0.14 -0.06 0.11 -0.04 1.87 2.02 1wicA14 LYS 37 HB3 0.16 0.16 -0.30 -0.04 1.79 1.77 1wicA14 LYS 37 HG2 0.06 0.11 -0.37 -0.04 1.46 1.22 1wicA14 LYS 37 HG3 0.06 -0.11 -0.09 -0.04 1.46 1.28 1wicA14 LYS 37 HD2 0.05 -0.06 0.02 -0.04 1.69 1.66 1wicA14 LYS 37 HD3 0.08 -0.02 0.01 -0.04 1.68 1.71 1wicA14 LYS 37 HE2 0.05 0.06 0.00 -0.04 2.99 3.07 1wicA14 LYS 37 HE3 0.03 -0.04 0.04 -0.04 2.99 2.99 1wicA14 LYS 38 H 0.03 0.37 -0.30 -0.55 8.42 7.96 1wicA14 LYS 38 HA 0.12 0.25 1.07 -0.75 4.32 5.00 1wicA14 LYS 38 HB2 0.04 0.05 -0.21 -0.04 1.87 1.71 1wicA14 LYS 38 HB3 0.08 -0.07 -0.11 -0.04 1.79 1.65 1wicA14 LYS 38 HG2 0.02 -0.03 -0.10 -0.04 1.46 1.32 1wicA14 LYS 38 HG3 0.00 0.04 -0.02 -0.04 1.46 1.44 1wicA14 LYS 38 HD2 -0.04 -0.01 -0.29 -0.04 1.69 1.30 1wicA14 LYS 38 HD3 -0.04 0.03 -0.44 -0.04 1.68 1.19 1wicA14 LYS 38 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 1wicA14 LYS 38 HE3 0.01 -0.01 -0.11 -0.04 2.99 2.85 1wicA14 THR 39 H -0.43 0.75 0.34 -0.55 8.28 8.38 1wicA14 THR 39 HA -0.30 0.16 0.93 -0.75 4.39 4.42 1wicA14 THR 39 HB -1.27 -0.04 -0.17 -0.04 4.32 2.79 1wicA14 THR 39 HG23 -0.83 0.06 0.00 -0.04 1.22 0.40 1wicA14 LEU 40 H -0.15 0.21 0.17 -0.55 8.37 8.05 1wicA14 LEU 40 HA -0.09 0.21 1.00 -0.75 4.35 4.72 1wicA14 LEU 40 HB2 -0.06 -0.03 -0.09 -0.04 1.64 1.42 1wicA14 LEU 40 HB3 -0.06 -0.01 0.11 -0.04 1.64 1.64 1wicA14 LEU 40 HG -0.04 0.01 -0.20 -0.04 1.64 1.37 1wicA14 LEU 40 HD13 -0.03 0.06 -0.39 -0.04 0.93 0.52 1wicA14 LEU 40 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1wicA14 ILE 41 H -0.07 1.08 0.33 -0.55 8.25 9.04 1wicA14 ILE 41 HA -0.06 0.44 0.99 -0.75 4.18 4.79 1wicA14 ILE 41 HB -0.04 -0.06 0.09 -0.04 1.89 1.85 1wicA14 ILE 41 HG12 -0.14 0.00 -0.13 -0.04 1.49 1.17 1wicA14 ILE 41 HG13 -0.16 -0.02 -0.16 -0.04 1.21 0.83 1wicA14 ILE 41 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1wicA14 ILE 41 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.58 1wicA14 VAL 42 H -0.02 0.62 0.44 -0.55 8.24 8.72 1wicA14 VAL 42 HA -0.07 0.30 1.03 -0.75 4.13 4.64 1wicA14 VAL 42 HB -0.02 -0.09 -0.00 -0.04 2.12 1.97 1wicA14 VAL 42 HG13 -0.04 -0.03 0.01 -0.04 0.97 0.88 1wicA14 VAL 42 HG23 -0.03 0.01 -0.35 -0.04 0.95 0.54 1wicA14 LEU 43 H -0.10 0.30 0.23 -0.55 8.37 8.25 1wicA14 LEU 43 HA 0.02 0.41 0.89 -0.75 4.35 4.91 1wicA14 LEU 43 HB2 -0.17 -0.14 -0.04 -0.04 1.64 1.25 1wicA14 LEU 43 HB3 -0.02 0.09 0.00 -0.04 1.64 1.68 1wicA14 LEU 43 HG -0.10 0.01 -0.17 -0.04 1.64 1.33 1wicA14 LEU 43 HD13 0.01 0.08 -0.24 -0.04 0.93 0.74 1wicA14 LEU 43 HD23 -0.36 -0.01 -0.25 -0.04 0.89 0.22 1wicA14 THR 44 H 0.02 0.12 0.18 -0.55 8.28 8.05 1wicA14 THR 44 HA -0.08 0.34 1.10 -0.75 4.39 4.99 1wicA14 THR 44 HB -0.27 -0.06 0.12 -0.04 4.32 4.07 1wicA14 THR 44 HG23 -0.11 0.04 -0.12 -0.04 1.22 1.00 1wicA14 ASN 45 H -0.08 0.59 0.23 -0.55 8.53 8.72 1wicA14 ASN 45 HA -0.07 0.09 0.58 -0.75 4.76 4.61 1wicA14 ASN 45 HB2 -0.02 -0.08 -0.02 -0.04 2.88 2.72 1wicA14 ASN 45 HB3 -0.04 -0.13 0.40 -0.04 2.79 2.97 1wicA14 ASN 45 HD21 0.01 0.16 -0.56 -0.04 7.03 6.60 1wicA14 ASN 45 HD22 -0.01 0.15 -0.29 -0.04 7.74 7.54 1wicA14 VAL 46 H -0.22 0.54 0.39 -0.55 8.24 8.40 1wicA14 VAL 46 HA -0.14 0.02 0.45 -0.75 4.13 3.70 1wicA14 VAL 46 HB -0.10 -0.05 0.03 -0.04 2.12 1.96 1wicA14 VAL 46 HG13 -0.61 0.01 -0.03 -0.04 0.97 0.30 1wicA14 VAL 46 HG23 -0.11 0.00 -0.07 -0.04 0.95 0.73 1wicA14 THR 47 H -0.06 0.12 -0.06 -0.55 8.28 7.74 1wicA14 THR 47 HA -0.02 0.08 0.47 -0.75 4.39 4.15 1wicA14 THR 47 HB -0.01 -0.03 0.09 -0.04 4.32 4.32 1wicA14 THR 47 HG23 -0.00 0.00 0.14 -0.04 1.22 1.32 1wicA14 LYS 48 H -0.02 0.13 0.12 -0.55 8.42 8.10 1wicA14 LYS 48 HA -0.02 0.20 0.70 -0.75 4.32 4.45 1wicA14 LYS 48 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.92 1wicA14 LYS 48 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.88 1wicA14 LYS 48 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.41 1wicA14 LYS 48 HG3 -0.02 0.02 0.08 -0.04 1.46 1.51 1wicA14 LYS 48 HD2 -0.02 0.12 -0.16 -0.04 1.69 1.58 1wicA14 LYS 48 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1wicA14 LYS 48 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1wicA14 LYS 48 HE3 -0.02 0.06 -0.09 -0.04 2.99 2.90 1wicA14 ASN 49 H -0.02 0.18 -0.60 -0.55 8.53 7.54 1wicA14 ASN 49 HA -0.03 0.12 0.75 -0.75 4.76 4.85 1wicA14 ASN 49 HB2 -0.02 -0.09 -0.00 -0.04 2.88 2.73 1wicA14 ASN 49 HB3 -0.04 0.40 0.10 -0.04 2.79 3.21 1wicA14 ASN 49 HD21 -0.01 -0.11 -0.17 -0.04 7.03 6.70 1wicA14 ASN 49 HD22 -0.01 -0.01 -0.16 -0.04 7.74 7.52 1wicA14 ILE 50 H -0.05 0.17 0.12 -0.55 8.25 7.93 1wicA14 ILE 50 HA -0.03 0.20 0.39 -0.75 4.18 3.99 1wicA14 ILE 50 HB -0.13 -0.01 -0.01 -0.04 1.89 1.70 1wicA14 ILE 50 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.42 1wicA14 ILE 50 HG13 -0.05 0.08 0.11 -0.04 1.21 1.31 1wicA14 ILE 50 HG23 -0.08 -0.04 -0.18 -0.04 0.93 0.59 1wicA14 ILE 50 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 1wicA14 VAL 51 H 0.01 0.50 0.30 -0.55 8.24 8.51 1wicA14 VAL 51 HA -0.03 0.29 1.09 -0.75 4.13 4.72 1wicA14 VAL 51 HB 0.08 -0.05 0.07 -0.04 2.12 2.17 1wicA14 VAL 51 HG13 0.13 -0.00 -0.32 -0.04 0.97 0.73 1wicA14 VAL 51 HG23 0.01 0.06 -0.32 -0.04 0.95 0.67 1wicA14 ALA 52 H -0.10 0.59 0.22 -0.55 8.40 8.56 1wicA14 ALA 52 HA 0.04 0.09 0.80 -0.75 4.34 4.52 1wicA14 ALA 52 HB3 -0.33 -0.00 -0.03 -0.04 1.41 1.02 1wicA14 PHE 53 H 0.10 0.47 0.44 -0.55 8.34 8.78 1wicA14 PHE 53 HA 0.48 0.17 0.66 -0.75 4.62 5.18 1wicA14 PHE 53 HB2 0.18 0.10 0.07 -0.04 3.15 3.46 1wicA14 PHE 53 HB3 0.17 -0.11 0.00 -0.04 3.06 3.08 1wicA14 PHE 53 HD2 0.11 0.02 -0.16 -0.04 7.28 7.20 1wicA14 PHE 53 HE2 0.07 0.13 -0.42 -0.04 7.38 7.11 1wicA14 PHE 53 HZ 0.06 0.00 -0.15 -0.04 7.32 7.19 1wicA14 LYS 54 H 0.33 0.40 0.20 -0.55 8.42 8.79 1wicA14 LYS 54 HA -0.05 0.05 0.51 -0.75 4.32 4.08 1wicA14 LYS 54 HB2 -0.73 -0.06 -0.12 -0.04 1.87 0.92 1wicA14 LYS 54 HB3 -0.44 0.09 -0.09 -0.04 1.79 1.30 1wicA14 LYS 54 HG2 -0.39 0.00 0.07 -0.04 1.46 1.10 1wicA14 LYS 54 HG3 -0.39 0.06 -0.57 -0.04 1.46 0.52 1wicA14 LYS 54 HD2 -3.44 -0.01 -0.16 -0.04 1.69 -1.96 1wicA14 LYS 54 HD3 -0.97 0.03 -0.07 -0.04 1.68 0.63 1wicA14 LYS 54 HE2 -0.48 -0.06 -0.11 -0.04 2.99 2.30 1wicA14 LYS 54 HE3 -1.15 -0.03 -0.13 -0.04 2.99 1.64 1wicA14 VAL 55 H 0.06 0.16 0.13 -0.55 8.24 8.04 1wicA14 VAL 55 HA 0.11 0.34 1.18 -0.75 4.13 5.01 1wicA14 VAL 55 HB 0.14 -0.04 0.11 -0.04 2.12 2.28 1wicA14 VAL 55 HG13 0.21 0.03 -0.02 -0.04 0.97 1.15 1wicA14 VAL 55 HG23 0.21 0.02 -0.09 -0.04 0.95 1.05 1wicA14 ARG 56 H 0.08 0.91 0.51 -0.55 8.46 9.40 1wicA14 ARG 56 HA -0.01 0.17 0.82 -0.75 4.34 4.57 1wicA14 ARG 56 HB2 -0.04 -0.01 0.04 -0.04 1.90 1.85 1wicA14 ARG 56 HB3 -0.06 0.08 -0.04 -0.04 1.80 1.73 1wicA14 ARG 56 HG2 0.01 0.08 -0.01 -0.04 1.67 1.71 1wicA14 ARG 56 HG3 -0.02 -0.02 -0.16 -0.04 1.67 1.42 1wicA14 ARG 56 HD2 -0.11 0.04 -0.33 -0.04 3.22 2.78 1wicA14 ARG 56 HD3 -0.04 0.10 -0.32 -0.04 3.22 2.91 1wicA14 THR 57 H -0.06 0.31 0.24 -0.55 8.28 8.22 1wicA14 THR 57 HA -0.16 0.23 0.63 -0.75 4.39 4.34 1wicA14 THR 57 HB -0.76 0.09 0.01 -0.04 4.32 3.62 1wicA14 THR 57 HG23 -0.11 -0.04 -0.34 -0.04 1.22 0.69 1wicA14 THR 58 H -0.14 0.40 0.25 -0.55 8.28 8.24 1wicA14 THR 58 HA -0.05 0.15 0.61 -0.75 4.39 4.35 1wicA14 THR 58 HB -0.04 0.02 0.19 -0.04 4.32 4.45 1wicA14 THR 58 HG23 -0.06 -0.01 0.06 -0.04 1.22 1.17 1wicA14 ALA 59 H -0.06 0.02 -0.71 -0.55 8.40 7.11 1wicA14 ALA 59 HA -0.07 0.17 0.55 -0.75 4.34 4.24 1wicA14 ALA 59 HB3 -0.09 -0.00 -0.02 -0.04 1.41 1.25 1wicA14 PRO 60 HA 0.01 0.20 0.59 -0.51 4.44 4.73 1wicA14 PRO 60 HB2 -0.03 0.06 0.04 -0.04 2.28 2.31 1wicA14 PRO 60 HB3 -0.02 0.04 0.15 -0.04 2.02 2.15 1wicA14 PRO 60 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 1wicA14 PRO 60 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 1wicA14 PRO 60 HD2 -0.06 0.09 0.07 -0.04 3.68 3.75 1wicA14 PRO 60 HD3 -0.05 0.24 -0.14 -0.04 3.65 3.67 1wicA14 GLU 61 H -0.09 0.12 -0.23 -0.55 8.60 7.85 1wicA14 GLU 61 HA -0.08 0.22 0.60 -0.75 4.29 4.27 1wicA14 GLU 61 HB2 -0.10 0.03 0.14 -0.04 2.09 2.12 1wicA14 GLU 61 HB3 -0.07 0.00 0.04 -0.04 1.99 1.92 1wicA14 GLU 61 HG2 -0.10 -0.06 -0.04 -0.04 2.34 2.10 1wicA14 GLU 61 HG3 -0.12 0.03 -0.11 -0.04 2.34 2.10 1wicA14 LYS 62 H -0.16 0.12 -0.89 -0.55 8.42 6.93 1wicA14 LYS 62 HA -0.17 0.15 0.72 -0.75 4.32 4.27 1wicA14 LYS 62 HB2 -0.79 0.08 -0.03 -0.04 1.87 1.08 1wicA14 LYS 62 HB3 -0.66 -0.04 -0.01 -0.04 1.79 1.03 1wicA14 LYS 62 HG2 -0.17 0.02 -0.01 -0.04 1.46 1.26 1wicA14 LYS 62 HG3 -0.20 0.03 -0.80 -0.04 1.46 0.46 1wicA14 LYS 62 HD2 -0.13 0.02 -0.06 -0.04 1.69 1.48 1wicA14 LYS 62 HD3 -0.22 -0.06 -0.08 -0.04 1.68 1.28 1wicA14 LYS 62 HE2 -0.29 0.01 -0.00 -0.04 2.99 2.67 1wicA14 LYS 62 HE3 -0.11 -0.01 -0.00 -0.04 2.99 2.83 1wicA14 TYR 63 H -0.18 0.30 0.08 -0.55 8.29 7.94 1wicA14 TYR 63 HA 0.13 0.19 0.84 -0.75 4.56 4.98 1wicA14 TYR 63 HB2 0.06 -0.01 0.03 -0.04 3.06 3.10 1wicA14 TYR 63 HB3 0.38 0.02 -0.23 -0.04 2.98 3.11 1wicA14 TYR 63 HD2 -0.09 0.05 -0.15 -0.04 7.15 6.92 1wicA14 TYR 63 HE2 -0.15 -0.04 -0.10 -0.04 6.85 6.52 1wicA14 ARG 64 H 0.22 0.97 0.28 -0.55 8.46 9.37 1wicA14 ARG 64 HA 0.11 0.13 0.72 -0.75 4.34 4.55 1wicA14 ARG 64 HB2 0.10 0.01 0.01 -0.04 1.90 1.98 1wicA14 ARG 64 HB3 0.12 -0.06 0.14 -0.04 1.80 1.96 1wicA14 ARG 64 HG2 0.08 0.02 -0.22 -0.04 1.67 1.50 1wicA14 ARG 64 HG3 0.06 0.02 -0.01 -0.04 1.67 1.70 1wicA14 ARG 64 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.17 1wicA14 ARG 64 HD3 0.07 0.00 -0.04 -0.04 3.22 3.21 1wicA14 VAL 65 H 0.13 0.22 0.20 -0.55 8.24 8.25 1wicA14 VAL 65 HA 0.15 0.45 0.99 -0.75 4.13 4.96 1wicA14 VAL 65 HB 0.14 -0.02 0.02 -0.04 2.12 2.21 1wicA14 VAL 65 HG13 0.16 0.04 -0.12 -0.04 0.97 1.01 1wicA14 VAL 65 HG23 0.32 0.02 -0.20 -0.04 0.95 1.06 1wicA14 LYS 66 H 0.09 0.67 0.17 -0.55 8.42 8.80 1wicA14 LYS 66 HA 0.10 -0.21 0.41 -0.75 4.32 3.86 1wicA14 LYS 66 HB2 0.06 0.10 0.02 -0.04 1.87 2.01 1wicA14 LYS 66 HB3 0.07 0.02 -0.19 -0.04 1.79 1.64 1wicA14 LYS 66 HG2 0.08 0.02 -0.09 -0.04 1.46 1.43 1wicA14 LYS 66 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.45 1wicA14 LYS 66 HD2 0.06 -0.02 -0.12 -0.04 1.69 1.56 1wicA14 LYS 66 HD3 0.05 0.00 -0.11 -0.04 1.68 1.58 1wicA14 LYS 66 HE2 0.05 0.01 -0.07 -0.04 2.99 2.94 1wicA14 LYS 66 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.93 1wicA14 PRO 67 HA 0.10 0.06 0.44 -0.51 4.44 4.53 1wicA14 PRO 67 HB2 0.18 -0.09 -0.12 -0.04 2.28 2.22 1wicA14 PRO 67 HB3 0.13 0.07 0.08 -0.04 2.02 2.26 1wicA14 PRO 67 HG2 0.51 -0.01 0.05 -0.04 2.03 2.53 1wicA14 PRO 67 HG3 0.21 0.04 0.13 -0.04 2.03 2.36 1wicA14 PRO 67 HD2 0.14 0.12 0.46 -0.04 3.68 4.36 1wicA14 PRO 67 HD3 0.10 0.17 0.51 -0.04 3.65 4.38 1wicA14 SER 68 H 0.06 0.20 0.10 -0.55 8.46 8.27 1wicA14 SER 68 HA 0.11 0.16 0.92 -0.75 4.49 4.92 1wicA14 SER 68 HB2 0.04 0.09 0.21 -0.04 3.95 4.25 1wicA14 SER 68 HB3 0.07 0.31 -0.08 -0.04 3.93 4.19 1wicA14 ASN 69 H -0.05 0.03 -0.39 -0.55 8.53 7.57 1wicA14 ASN 69 HA -0.19 0.18 0.44 -0.75 4.76 4.44 1wicA14 ASN 69 HB2 -0.05 -0.04 0.10 -0.04 2.88 2.85 1wicA14 ASN 69 HB3 -0.12 0.23 0.24 -0.04 2.79 3.10 1wicA14 ASN 69 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 1wicA14 ASN 69 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1wicA14 SER 70 H -0.78 0.57 0.20 -0.55 8.46 7.90 1wicA14 SER 70 HA -0.13 0.11 0.50 -0.75 4.49 4.21 1wicA14 SER 70 HB2 -0.08 -0.15 -0.26 -0.04 3.95 3.42 1wicA14 SER 70 HB3 0.06 0.11 0.04 -0.04 3.93 4.09 1wicA14 SER 71 H 0.02 0.24 0.20 -0.55 8.46 8.37 1wicA14 SER 71 HA 0.20 0.23 1.26 -0.75 4.49 5.43 1wicA14 SER 71 HB2 -0.01 0.01 -0.27 -0.04 3.95 3.65 1wicA14 SER 71 HB3 -0.07 -0.09 -0.21 -0.04 3.93 3.52 1wicA14 CYS 72 H 0.22 0.62 0.37 -0.55 8.50 9.16 1wicA14 CYS 72 HA 0.12 0.17 0.99 -0.75 4.58 5.11 1wicA14 CYS 72 HB2 -0.00 -0.03 -0.10 -0.04 2.97 2.81 1wicA14 CYS 72 HB3 0.04 -0.00 0.02 -0.04 2.97 2.99 1wicA14 ASP 73 H 0.03 0.11 0.07 -0.55 8.40 8.06 1wicA14 ASP 73 HA -0.00 0.05 0.40 -0.75 4.63 4.32 1wicA14 ASP 73 HB2 -0.00 -0.05 -0.03 -0.04 2.71 2.59 1wicA14 ASP 73 HB3 -0.01 0.17 -0.04 -0.04 2.70 2.78 1wicA14 PRO 74 HA -0.03 0.18 0.52 -0.51 4.44 4.60 1wicA14 PRO 74 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 1wicA14 PRO 74 HB3 -0.03 -0.04 -0.22 -0.04 2.02 1.69 1wicA14 PRO 74 HG2 -0.02 0.04 -0.04 -0.04 2.03 1.97 1wicA14 PRO 74 HG3 -0.02 -0.01 -0.34 -0.04 2.03 1.61 1wicA14 PRO 74 HD2 -0.02 0.08 0.10 -0.04 3.68 3.80 1wicA14 PRO 74 HD3 -0.02 0.03 0.06 -0.04 3.65 3.68 1wicA14 GLY 75 H -0.05 0.72 0.35 -0.55 8.43 8.90 1wicA14 GLY 75 HA2 -0.04 0.03 0.32 -0.51 4.01 3.80 1wicA14 GLY 75 HA3 -0.03 0.05 0.59 -0.51 4.01 4.11 1wicA14 ALA 76 H -0.04 0.23 0.14 -0.55 8.40 8.18 1wicA14 ALA 76 HA -0.03 0.17 0.69 -0.75 4.34 4.42 1wicA14 ALA 76 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.26 1wicA14 SER 77 H -0.03 0.24 0.18 -0.55 8.46 8.31 1wicA14 SER 77 HA -0.06 0.32 1.15 -0.75 4.49 5.15 1wicA14 SER 77 HB2 -0.04 0.07 -0.02 -0.04 3.95 3.92 1wicA14 SER 77 HB3 -0.04 -0.00 -0.03 -0.04 3.93 3.82 1wicA14 ILE 78 H -0.11 0.31 0.30 -0.55 8.25 8.20 1wicA14 ILE 78 HA -0.05 0.20 0.94 -0.75 4.18 4.52 1wicA14 ILE 78 HB -0.14 -0.05 -0.01 -0.04 1.89 1.65 1wicA14 ILE 78 HG12 -0.09 0.09 0.02 -0.04 1.49 1.48 1wicA14 ILE 78 HG13 -0.00 -0.01 0.19 -0.04 1.21 1.35 1wicA14 ILE 78 HG23 -0.64 0.00 -0.18 -0.04 0.93 0.08 1wicA14 ILE 78 HD13 0.23 -0.03 -0.05 -0.04 0.88 0.99 1wicA14 ASP 79 H -0.04 0.21 0.22 -0.55 8.40 8.23 1wicA14 ASP 79 HA -0.06 0.37 1.15 -0.75 4.63 5.34 1wicA14 ASP 79 HB2 -0.01 -0.07 0.08 -0.04 2.71 2.67 1wicA14 ASP 79 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.60 1wicA14 ILE 80 H -0.04 1.19 0.32 -0.55 8.25 9.17 1wicA14 ILE 80 HA 0.05 0.27 0.97 -0.75 4.18 4.72 1wicA14 ILE 80 HB 0.01 -0.10 0.07 -0.04 1.89 1.84 1wicA14 ILE 80 HG12 -0.12 0.02 -0.36 -0.04 1.49 0.99 1wicA14 ILE 80 HG13 -0.08 -0.03 -0.22 -0.04 1.21 0.84 1wicA14 ILE 80 HG23 0.15 -0.04 -0.21 -0.04 0.93 0.79 1wicA14 ILE 80 HD13 -0.19 0.07 -0.31 -0.04 0.88 0.42 1wicA14 ILE 81 H 0.03 0.64 0.32 -0.55 8.25 8.69 1wicA14 ILE 81 HA -0.03 0.06 0.69 -0.75 4.18 4.15 1wicA14 ILE 81 HB 0.03 0.10 0.18 -0.04 1.89 2.16 1wicA14 ILE 81 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.40 1wicA14 ILE 81 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.08 1wicA14 ILE 81 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.75 1wicA14 ILE 81 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 1wicA14 VAL 82 H -0.05 0.51 0.25 -0.55 8.24 8.40 1wicA14 VAL 82 HA 0.14 0.24 0.79 -0.75 4.13 4.55 1wicA14 VAL 82 HB -0.24 0.11 0.10 -0.04 2.12 2.04 1wicA14 VAL 82 HG13 0.02 -0.04 -0.23 -0.04 0.97 0.67 1wicA14 VAL 82 HG23 0.04 0.03 -0.20 -0.04 0.95 0.78 1wicA14 SER 83 H 0.20 0.60 0.16 -0.55 8.46 8.86 1wicA14 SER 83 HA 0.30 0.20 1.06 -0.75 4.49 5.29 1wicA14 SER 83 HB2 0.11 -0.08 -0.08 -0.04 3.95 3.86 1wicA14 SER 83 HB3 0.12 0.01 0.06 -0.04 3.93 4.09 1wicA14 PRO 84 HA 0.30 0.14 0.54 -0.51 4.44 4.91 1wicA14 PRO 84 HB2 0.09 0.09 -0.14 -0.04 2.28 2.28 1wicA14 PRO 84 HB3 0.28 -0.03 -0.10 -0.04 2.02 2.13 1wicA14 PRO 84 HG2 0.12 0.03 -0.06 -0.04 2.03 2.08 1wicA14 PRO 84 HG3 0.13 0.03 0.00 -0.04 2.03 2.16 1wicA14 PRO 84 HD2 0.21 0.05 0.11 -0.04 3.68 4.01 1wicA14 PRO 84 HD3 0.43 0.21 0.24 -0.04 3.65 4.49 1wicA14 HIS 85 H 0.08 0.14 0.17 -0.55 8.41 8.26 1wicA14 HIS 85 HA 0.02 0.09 0.75 -0.75 4.63 4.74 1wicA14 HIS 85 HB2 -0.02 -0.00 0.00 -0.04 3.26 3.20 1wicA14 HIS 85 HB3 -0.08 0.04 0.19 -0.04 3.20 3.31 1wicA14 HIS 85 HD2 -0.01 -0.09 0.01 -0.04 6.97 6.84 1wicA14 HIS 85 HE1 -0.03 -0.07 -0.05 -0.04 7.75 7.56 1wicA14 GLY 86 H -0.08 0.13 0.13 -0.55 8.43 8.06 1wicA14 GLY 86 HA2 -0.16 0.02 0.37 -0.51 4.01 3.73 1wicA14 GLY 86 HA3 -0.15 0.02 0.34 -0.51 4.01 3.70 1wicA14 GLY 87 H -0.17 0.20 0.17 -0.55 8.43 8.09 1wicA14 GLY 87 HA2 -0.10 -0.04 0.39 -0.51 4.01 3.75 1wicA14 GLY 87 HA3 -0.20 0.17 0.84 -0.51 4.01 4.31 1wicA14 LEU 88 H -0.24 0.43 -0.07 -0.55 8.37 7.95 1wicA14 LEU 88 HA -0.03 0.16 0.79 -0.75 4.35 4.52 1wicA14 LEU 88 HB2 -0.02 -0.10 0.21 -0.04 1.64 1.69 1wicA14 LEU 88 HB3 0.04 -0.00 0.04 -0.04 1.64 1.67 1wicA14 LEU 88 HG -0.01 0.28 0.08 -0.04 1.64 1.95 1wicA14 LEU 88 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.66 1wicA14 LEU 88 HD23 0.02 -0.01 0.07 -0.04 0.89 0.92 1wicA14 THR 89 H -0.01 0.20 0.18 -0.55 8.28 8.10 1wicA14 THR 89 HA 0.01 0.16 0.62 -0.75 4.39 4.43 1wicA14 THR 89 HB 0.00 0.11 -0.13 -0.04 4.32 4.26 1wicA14 THR 89 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.02 1wicA14 VAL 90 H -0.02 0.19 0.13 -0.55 8.24 7.99 1wicA14 VAL 90 HA 0.06 -0.00 0.56 -0.75 4.13 3.99 1wicA14 VAL 90 HB -0.13 0.02 0.20 -0.04 2.12 2.16 1wicA14 VAL 90 HG13 -0.52 0.04 -0.08 -0.04 0.97 0.37 1wicA14 VAL 90 HG23 -0.56 -0.00 0.03 -0.04 0.95 0.37 1wicA14 SER 91 H 0.12 0.07 0.17 -0.55 8.46 8.27 1wicA14 SER 91 HA 0.01 0.16 0.45 -0.75 4.49 4.35 1wicA14 SER 91 HB2 0.07 0.10 0.14 -0.04 3.95 4.21 1wicA14 SER 91 HB3 0.04 -0.17 0.10 -0.04 3.93 3.86 1wicA14 ALA 92 H 0.00 -0.07 0.21 -0.55 8.40 8.00 1wicA14 ALA 92 HA -0.02 0.34 0.99 -0.75 4.34 4.91 1wicA14 ALA 92 HB3 -0.01 0.04 0.14 -0.04 1.41 1.55 1wicA14 GLN 93 H -0.01 -0.03 0.19 -0.55 8.47 8.08 1wicA14 GLN 93 HA -0.02 0.17 0.42 -0.75 4.36 4.18 1wicA14 GLN 93 HB2 -0.02 0.05 0.12 -0.04 2.15 2.27 1wicA14 GLN 93 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 1wicA14 GLN 93 HG2 -0.00 -0.12 0.12 -0.04 2.40 2.36 1wicA14 GLN 93 HG3 0.00 0.02 -0.16 -0.04 2.39 2.21 1wicA14 GLN 93 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 1wicA14 GLN 93 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 1wicA14 ASP 94 H 0.00 -0.11 -0.70 -0.55 8.40 7.05 1wicA14 ASP 94 HA -0.00 0.01 0.36 -0.75 4.63 4.25 1wicA14 ASP 94 HB2 -0.16 0.05 -0.15 -0.04 2.71 2.41 1wicA14 ASP 94 HB3 0.19 -0.05 -0.03 -0.04 2.70 2.77 1wicA14 ARG 95 H -0.09 0.04 0.27 -0.55 8.46 8.14 1wicA14 ARG 95 HA 0.01 0.26 1.05 -0.75 4.34 4.90 1wicA14 ARG 95 HB2 -0.04 0.07 -0.02 -0.04 1.90 1.87 1wicA14 ARG 95 HB3 -0.06 -0.11 0.08 -0.04 1.80 1.67 1wicA14 ARG 95 HG2 -0.04 -0.08 -0.07 -0.04 1.67 1.43 1wicA14 ARG 95 HG3 -0.01 0.19 0.17 -0.04 1.67 1.98 1wicA14 ARG 95 HD2 -0.06 0.01 -0.14 -0.04 3.22 2.99 1wicA14 ARG 95 HD3 -0.04 -0.01 0.04 -0.04 3.22 3.17 1wicA14 PHE 96 H 0.15 0.59 0.23 -0.55 8.34 8.76 1wicA14 PHE 96 HA -0.03 0.21 1.12 -0.75 4.62 5.17 1wicA14 PHE 96 HB2 -0.05 -0.05 -0.02 -0.04 3.15 2.99 1wicA14 PHE 96 HB3 -0.03 0.06 -0.04 -0.04 3.06 3.00 1wicA14 PHE 96 HD2 -0.04 0.04 -0.21 -0.04 7.28 7.03 1wicA14 PHE 96 HE2 -0.21 0.01 -0.22 -0.04 7.38 6.92 1wicA14 PHE 96 HZ -0.23 -0.03 -0.23 -0.04 7.32 6.79 1wicA14 LEU 97 H 0.12 0.90 0.49 -0.55 8.37 9.33 1wicA14 LEU 97 HA 0.02 0.30 1.05 -0.75 4.35 4.97 1wicA14 LEU 97 HB2 -0.01 0.01 -0.23 -0.04 1.64 1.37 1wicA14 LEU 97 HB3 0.00 -0.07 -0.11 -0.04 1.64 1.42 1wicA14 LEU 97 HG 0.03 0.00 -0.32 -0.04 1.64 1.31 1wicA14 LEU 97 HD13 0.03 0.02 -0.31 -0.04 0.93 0.63 1wicA14 LEU 97 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.68 1wicA14 ILE 98 H 0.08 0.76 0.36 -0.55 8.25 8.89 1wicA14 ILE 98 HA 0.14 0.23 1.12 -0.75 4.18 4.92 1wicA14 ILE 98 HB 0.14 0.02 0.09 -0.04 1.89 2.10 1wicA14 ILE 98 HG12 0.12 -0.01 -0.09 -0.04 1.49 1.47 1wicA14 ILE 98 HG13 0.13 0.08 -0.29 -0.04 1.21 1.09 1wicA14 ILE 98 HG23 0.17 -0.01 -0.21 -0.04 0.93 0.85 1wicA14 ILE 98 HD13 0.06 -0.00 -0.16 -0.04 0.88 0.74 1wicA14 MET 99 H 0.16 1.01 0.41 -0.55 8.47 9.50 1wicA14 MET 99 HA 0.23 0.38 0.97 -0.75 4.52 5.34 1wicA14 MET 99 HB2 0.07 -0.09 0.15 -0.04 2.15 2.25 1wicA14 MET 99 HB3 0.51 0.01 0.03 -0.04 2.03 2.54 1wicA14 MET 99 HG2 0.12 0.03 -0.05 -0.04 2.63 2.69 1wicA14 MET 99 HG3 0.00 -0.01 -0.11 -0.04 2.56 2.40 1wicA14 MET 99 HE3 -0.71 -0.01 -0.11 -0.04 2.10 1.23 1wicA14 ALA 100 H 0.33 0.49 0.19 -0.55 8.40 8.86 1wicA14 ALA 100 HA 0.38 0.15 0.43 -0.75 4.34 4.55 1wicA14 ALA 100 HB3 0.22 -0.02 -0.11 -0.04 1.41 1.46 1wicA14 ALA 101 H 0.12 0.50 0.10 -0.55 8.40 8.58 1wicA14 ALA 101 HA 0.07 0.22 1.05 -0.75 4.34 4.92 1wicA14 ALA 101 HB3 -0.16 0.04 -0.06 -0.04 1.41 1.19 1wicA14 GLU 102 H 0.07 0.23 0.14 -0.55 8.60 8.50 1wicA14 GLU 102 HA 0.02 0.11 0.62 -0.75 4.29 4.30 1wicA14 GLU 102 HB2 0.04 -0.03 0.15 -0.04 2.09 2.20 1wicA14 GLU 102 HB3 0.04 0.01 0.06 -0.04 1.99 2.05 1wicA14 GLU 102 HG2 -0.00 0.22 0.01 -0.04 2.34 2.53 1wicA14 GLU 102 HG3 0.01 -0.08 0.02 -0.04 2.34 2.26 1wicA14 MET 103 H -0.09 0.96 0.39 -0.55 8.47 9.18 1wicA14 MET 103 HA -0.04 0.08 0.66 -0.75 4.52 4.47 1wicA14 MET 103 HB2 -0.30 0.15 -0.11 -0.04 2.15 1.85 1wicA14 MET 103 HB3 -0.43 -0.13 -0.06 -0.04 2.03 1.37 1wicA14 MET 103 HG2 -2.97 -0.02 -0.09 -0.04 2.63 -0.49 1wicA14 MET 103 HG3 -0.94 0.04 -0.15 -0.04 2.56 1.46 1wicA14 MET 103 HE3 -0.68 -0.04 -0.12 -0.04 2.10 1.22 1wicA14 GLU 104 H -0.08 0.01 0.01 -0.55 8.60 8.00 1wicA14 GLU 104 HA -0.01 0.16 0.40 -0.75 4.29 4.10 1wicA14 GLU 104 HB2 -0.02 0.03 0.07 -0.04 2.09 2.12 1wicA14 GLU 104 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.07 1wicA14 GLU 104 HG2 0.05 0.08 -0.01 -0.04 2.34 2.42 1wicA14 GLU 104 HG3 0.06 -0.02 0.07 -0.04 2.34 2.41 1wicA14 GLN 105 H -0.02 0.05 0.08 -0.55 8.47 8.03 1wicA14 GLN 105 HA -0.03 0.23 0.69 -0.75 4.36 4.49 1wicA14 GLN 105 HB2 -0.02 -0.08 0.22 -0.04 2.15 2.23 1wicA14 GLN 105 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1wicA14 GLN 105 HG2 -0.02 0.06 -0.04 -0.04 2.40 2.35 1wicA14 GLN 105 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1wicA14 GLN 105 HE21 -0.02 0.08 0.04 -0.04 6.97 7.03 1wicA14 GLN 105 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1wicA14 SER 106 H -0.03 0.07 0.11 -0.55 8.46 8.07 1wicA14 SER 106 HA -0.03 0.11 0.48 -0.75 4.49 4.29 1wicA14 SER 106 HB2 -0.02 -0.03 0.17 -0.04 3.95 4.04 1wicA14 SER 106 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.83 1wicA14 SER 107 H -0.05 0.31 0.14 -0.55 8.46 8.31 1wicA14 SER 107 HA -0.08 0.10 0.79 -0.75 4.49 4.55 1wicA14 SER 107 HB2 -0.12 0.08 0.00 -0.04 3.95 3.88 1wicA14 SER 107 HB3 -0.19 -0.13 -0.06 -0.04 3.93 3.51 1wicA14 GLY 108 H -0.04 0.15 0.08 -0.55 8.43 8.07 1wicA14 GLY 108 HA2 -0.02 0.17 0.38 -0.51 4.01 4.02 1wicA14 GLY 108 HA3 -0.02 -0.04 0.30 -0.51 4.01 3.75 1wicA14 THR 109 H -0.07 -0.04 -0.50 -0.55 8.28 7.12 1wicA14 THR 109 HA -0.06 -0.01 0.19 -0.75 4.39 3.75 1wicA14 THR 109 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 1wicA14 THR 109 HG23 -0.07 0.08 -0.17 -0.04 1.22 1.02 1wicA14 GLY 110 H -0.00 -0.19 -0.26 -0.55 8.43 7.42 1wicA14 GLY 110 HA2 0.01 0.36 0.87 -0.51 4.01 4.74 1wicA14 GLY 110 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 1wicA14 PRO 111 HA 0.04 0.20 0.52 -0.51 4.44 4.69 1wicA14 PRO 111 HB2 0.02 0.05 0.03 -0.04 2.28 2.35 1wicA14 PRO 111 HB3 0.02 0.11 0.12 -0.04 2.02 2.23 1wicA14 PRO 111 HG2 0.02 0.04 0.07 -0.04 2.03 2.11 1wicA14 PRO 111 HG3 0.02 0.11 0.10 -0.04 2.03 2.21 1wicA14 PRO 111 HD2 0.02 0.02 0.22 -0.04 3.68 3.89 1wicA14 PRO 111 HD3 0.02 0.24 0.24 -0.04 3.65 4.10 1wicA14 ALA 112 H 0.03 0.04 -0.24 -0.55 8.40 7.68 1wicA14 ALA 112 HA 0.05 0.27 0.69 -0.75 4.34 4.59 1wicA14 ALA 112 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1wicA14 GLU 113 H 0.03 0.10 -0.01 -0.55 8.60 8.17 1wicA14 GLU 113 HA 0.04 0.13 0.30 -0.75 4.29 4.00 1wicA14 GLU 113 HB2 -0.01 -0.21 0.04 -0.04 2.09 1.87 1wicA14 GLU 113 HB3 -0.03 0.07 -0.00 -0.04 1.99 1.98 1wicA14 GLU 113 HG2 0.01 0.07 0.08 -0.04 2.34 2.45 1wicA14 GLU 113 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1wicA14 LEU 114 H 0.07 0.20 -0.58 -0.55 8.37 7.51 1wicA14 LEU 114 HA 0.11 0.02 0.34 -0.75 4.35 4.06 1wicA14 LEU 114 HB2 0.17 0.11 0.04 -0.04 1.64 1.91 1wicA14 LEU 114 HB3 0.48 0.05 -0.13 -0.04 1.64 2.00 1wicA14 LEU 114 HG 0.03 -0.17 -0.08 -0.04 1.64 1.38 1wicA14 LEU 114 HD13 0.06 0.00 -0.31 -0.04 0.93 0.64 1wicA14 LEU 114 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.62 1wicA14 SER 115 H 0.16 0.23 -0.24 -0.55 8.46 8.06 1wicA14 SER 115 HA 0.22 0.03 0.27 -0.75 4.49 4.25 1wicA14 SER 115 HB2 0.09 0.24 0.30 -0.04 3.95 4.53 1wicA14 SER 115 HB3 0.08 -0.05 -0.04 -0.04 3.93 3.89 1wicA14 GLN 116 H 0.12 0.47 -0.67 -0.55 8.47 7.85 1wicA14 GLN 116 HA 0.08 0.09 0.50 -0.75 4.36 4.27 1wicA14 GLN 116 HB2 0.08 0.07 0.09 -0.04 2.15 2.35 1wicA14 GLN 116 HB3 0.06 -0.03 -0.02 -0.04 2.02 1.99 1wicA14 GLN 116 HG2 0.06 -0.01 -0.14 -0.04 2.40 2.28 1wicA14 GLN 116 HG3 0.05 -0.12 -0.29 -0.04 2.39 1.99 1wicA14 GLN 116 HE21 0.03 -0.07 -0.09 -0.04 6.97 6.80 1wicA14 GLN 116 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1wicA14 PHE 117 H 0.18 0.82 0.26 -0.55 8.34 9.06 1wicA14 PHE 117 HA -0.08 -0.03 0.44 -0.75 4.62 4.20 1wicA14 PHE 117 HB2 -0.13 -0.04 0.14 -0.04 3.15 3.09 1wicA14 PHE 117 HB3 -0.25 0.04 0.19 -0.04 3.06 3.00 1wicA14 PHE 117 HD2 -0.58 0.01 -0.09 -0.04 7.28 6.58 1wicA14 PHE 117 HE2 -0.40 0.01 -0.06 -0.04 7.38 6.89 1wicA14 PHE 117 HZ -0.21 0.21 -0.62 -0.04 7.32 6.66 1wicA14 TRP 118 H 0.25 0.98 -0.25 -0.55 7.97 8.41 1wicA14 TRP 118 HA -0.09 0.06 0.41 -0.75 4.62 4.25 1wicA14 TRP 118 HB2 0.03 0.05 -0.13 -0.04 3.23 3.14 1wicA14 TRP 118 HB3 0.00 -0.00 -0.04 -0.04 3.23 3.15 1wicA14 TRP 118 HD1 0.06 -0.15 -0.40 -0.04 7.22 6.70 1wicA14 TRP 118 HE1 -0.02 -0.02 -0.24 -0.04 10.20 9.89 1wicA14 TRP 118 HE3 -0.01 0.08 -0.03 -0.04 7.59 7.59 1wicA14 TRP 118 HZ2 0.04 -0.08 -1.13 -0.04 7.44 6.23 1wicA14 TRP 118 HZ3 0.04 -0.00 -0.13 -0.04 7.13 7.00 1wicA14 TRP 118 HH2 0.11 -0.14 -0.22 -0.04 7.19 6.91 1wicA14 LYS 119 H 0.10 0.28 -0.65 -0.55 8.42 7.60 1wicA14 LYS 119 HA 0.07 0.10 0.70 -0.75 4.32 4.43 1wicA14 LYS 119 HB2 0.06 -0.08 0.10 -0.04 1.87 1.91 1wicA14 LYS 119 HB3 0.07 0.12 0.32 -0.04 1.79 2.25 1wicA14 LYS 119 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 1wicA14 LYS 119 HG3 0.03 -0.10 -0.00 -0.04 1.46 1.35 1wicA14 LYS 119 HD2 0.03 0.09 0.05 -0.04 1.69 1.83 1wicA14 LYS 119 HD3 0.00 0.03 -0.65 -0.04 1.68 1.02 1wicA14 LYS 119 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 1wicA14 LYS 119 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.83 1wicA14 GLU 120 H -0.08 0.18 -0.10 -0.55 8.60 8.05 1wicA14 GLU 120 HA -0.05 0.11 0.76 -0.75 4.29 4.36 1wicA14 GLU 120 HB2 -0.10 -0.03 0.12 -0.04 2.09 2.04 1wicA14 GLU 120 HB3 -0.09 -0.06 -0.02 -0.04 1.99 1.78 1wicA14 GLU 120 HG2 -0.02 0.04 -0.07 -0.04 2.34 2.25 1wicA14 GLU 120 HG3 0.00 -0.01 -0.10 -0.04 2.34 2.20 1wicA14 VAL 121 H -0.42 0.87 0.16 -0.55 8.24 8.30 1wicA14 VAL 121 HA -0.30 0.02 0.55 -0.75 4.13 3.65 1wicA14 VAL 121 HB -1.48 -0.06 0.11 -0.04 2.12 0.64 1wicA14 VAL 121 HG13 -0.66 -0.06 0.01 -0.04 0.97 0.21 1wicA14 VAL 121 HG23 -0.38 -0.02 -0.08 -0.04 0.95 0.43 1wicA14 PRO 122 HA -0.01 0.23 0.47 -0.51 4.44 4.62 1wicA14 PRO 122 HB2 -0.01 -0.19 0.12 -0.04 2.28 2.15 1wicA14 PRO 122 HB3 -0.02 0.13 0.12 -0.04 2.02 2.21 1wicA14 PRO 122 HG2 -0.03 -0.06 0.07 -0.04 2.03 1.96 1wicA14 PRO 122 HG3 -0.04 0.11 0.11 -0.04 2.03 2.17 1wicA14 PRO 122 HD2 -0.11 0.00 0.24 -0.04 3.68 3.77 1wicA14 PRO 122 HD3 -0.11 0.40 0.38 -0.04 3.65 4.28 1wicA14 ARG 123 H 0.03 0.19 0.15 -0.55 8.46 8.28 1wicA14 ARG 123 HA 0.09 0.19 0.50 -0.75 4.34 4.36 1wicA14 ARG 123 HB2 0.05 0.04 0.12 -0.04 1.90 2.07 1wicA14 ARG 123 HB3 0.06 0.05 0.09 -0.04 1.80 1.95 1wicA14 ARG 123 HG2 0.03 0.02 0.00 -0.04 1.67 1.68 1wicA14 ARG 123 HG3 0.03 0.00 0.10 -0.04 1.67 1.75 1wicA14 ARG 123 HD2 0.02 -0.28 0.01 -0.04 3.22 2.93 1wicA14 ARG 123 HD3 0.03 0.08 -0.54 -0.04 3.22 2.75 1wicA14 ASN 124 H 0.01 -0.07 -0.52 -0.55 8.53 7.42 1wicA14 ASN 124 HA 0.03 0.25 0.76 -0.75 4.76 5.05 1wicA14 ASN 124 HB2 0.01 -0.02 0.01 -0.04 2.88 2.84 1wicA14 ASN 124 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.72 1wicA14 ASN 124 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.89 1wicA14 ASN 124 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1wicA14 LYS 125 H 0.00 0.12 -0.22 -0.55 8.42 7.77 1wicA14 LYS 125 HA 0.01 0.17 0.80 -0.75 4.32 4.55 1wicA14 LYS 125 HB2 -0.08 0.08 0.08 -0.04 1.87 1.91 1wicA14 LYS 125 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.79 1wicA14 LYS 125 HG2 -0.02 -0.17 -0.19 -0.04 1.46 1.05 1wicA14 LYS 125 HG3 -0.05 0.04 0.04 -0.04 1.46 1.45 1wicA14 LYS 125 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1wicA14 LYS 125 HD3 -0.00 0.05 -0.08 -0.04 1.68 1.60 1wicA14 LYS 125 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1wicA14 LYS 125 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1wicA14 VAL 126 H 0.03 0.23 -0.04 -0.55 8.24 7.92 1wicA14 VAL 126 HA 0.07 0.07 0.80 -0.75 4.13 4.32 1wicA14 VAL 126 HB -0.00 -0.01 -0.07 -0.04 2.12 2.00 1wicA14 VAL 126 HG13 0.20 0.01 -0.08 -0.04 0.97 1.06 1wicA14 VAL 126 HG23 0.33 -0.01 -0.29 -0.04 0.95 0.94 1wicA14 MET 127 H 0.16 0.93 0.37 -0.55 8.47 9.37 1wicA14 MET 127 HA 0.13 0.15 0.57 -0.75 4.52 4.62 1wicA14 MET 127 HB2 0.14 -0.02 0.13 -0.04 2.15 2.36 1wicA14 MET 127 HB3 0.19 -0.00 0.21 -0.04 2.03 2.38 1wicA14 MET 127 HG2 0.22 0.04 -0.22 -0.04 2.63 2.62 1wicA14 MET 127 HG3 0.20 0.00 0.06 -0.04 2.56 2.78 1wicA14 MET 127 HE3 0.24 -0.05 -0.02 -0.04 2.10 2.23 1wicA14 GLU 128 H 0.14 0.21 0.15 -0.55 8.60 8.55 1wicA14 GLU 128 HA 0.14 0.23 0.85 -0.75 4.29 4.76 1wicA14 GLU 128 HB2 0.08 -0.01 0.08 -0.04 2.09 2.19 1wicA14 GLU 128 HB3 0.07 -0.04 -0.07 -0.04 1.99 1.90 1wicA14 GLU 128 HG2 0.12 0.01 -0.17 -0.04 2.34 2.25 1wicA14 GLU 128 HG3 0.13 0.04 -0.81 -0.04 2.34 1.65 1wicA14 HIS 129 H 0.15 0.67 0.24 -0.55 8.41 8.93 1wicA14 HIS 129 HA -0.14 0.16 1.04 -0.75 4.63 4.95 1wicA14 HIS 129 HB2 -0.12 -0.02 -0.06 -0.04 3.26 3.03 1wicA14 HIS 129 HB3 -0.04 0.02 0.12 -0.04 3.20 3.24 1wicA14 HIS 129 HD2 -0.62 0.01 0.09 -0.04 6.97 6.41 1wicA14 HIS 129 HE1 -0.20 -0.09 -0.37 -0.04 7.75 7.04 1wicA14 ARG 130 H -0.32 0.18 0.15 -0.55 8.46 7.91 1wicA14 ARG 130 HA -0.11 0.25 1.15 -0.75 4.34 4.88 1wicA14 ARG 130 HB2 -0.14 -0.06 0.15 -0.04 1.90 1.81 1wicA14 ARG 130 HB3 -0.10 0.07 0.01 -0.04 1.80 1.73 1wicA14 ARG 130 HG2 -0.05 -0.01 -0.07 -0.04 1.67 1.50 1wicA14 ARG 130 HG3 -0.05 -0.04 -0.14 -0.04 1.67 1.40 1wicA14 ARG 130 HD2 -0.02 -0.00 -0.12 -0.04 3.22 3.04 1wicA14 ARG 130 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 1wicA14 LEU 131 H -0.04 0.51 0.16 -0.55 8.37 8.45 1wicA14 LEU 131 HA -0.20 0.15 0.78 -0.75 4.35 4.32 1wicA14 LEU 131 HB2 0.00 -0.03 -0.07 -0.04 1.64 1.51 1wicA14 LEU 131 HB3 -0.05 -0.03 -0.13 -0.04 1.64 1.38 1wicA14 LEU 131 HG -0.11 0.22 -0.06 -0.04 1.64 1.65 1wicA14 LEU 131 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 1wicA14 LEU 131 HD23 -0.06 -0.06 -0.29 -0.04 0.89 0.44 1wicA14 ARG 132 H -0.07 0.08 -0.01 -0.55 8.46 7.91 1wicA14 ARG 132 HA -0.01 0.25 1.03 -0.75 4.34 4.86 1wicA14 ARG 132 HB2 -0.09 0.09 -0.00 -0.04 1.90 1.85 1wicA14 ARG 132 HB3 -0.08 0.03 -0.10 -0.04 1.80 1.61 1wicA14 ARG 132 HG2 -0.09 0.10 -0.02 -0.04 1.67 1.63 1wicA14 ARG 132 HG3 -0.08 -0.31 -0.43 -0.04 1.67 0.81 1wicA14 ARG 132 HD2 -0.15 -0.07 -0.02 -0.04 3.22 2.94 1wicA14 ARG 132 HD3 -0.19 0.05 -0.50 -0.04 3.22 2.54 1wicA14 CYS 133 H -0.01 0.33 0.17 -0.55 8.50 8.45 1wicA14 CYS 133 HA 0.07 0.08 0.86 -0.75 4.58 4.82 1wicA14 CYS 133 HB2 -0.01 0.11 0.16 -0.04 2.97 3.19 1wicA14 CYS 133 HB3 -0.00 0.03 -0.03 -0.04 2.97 2.93 1wicA14 HIS 134 H -0.03 0.84 0.31 -0.55 8.41 8.98 1wicA14 HIS 134 HA -0.11 0.13 0.81 -0.75 4.63 4.70 1wicA14 HIS 134 HB2 -0.56 -0.09 0.01 -0.04 3.26 2.58 1wicA14 HIS 134 HB3 -1.08 -0.01 0.16 -0.04 3.20 2.21 1wicA14 HIS 134 HD2 -0.21 -0.04 -0.02 -0.04 6.97 6.66 1wicA14 HIS 134 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.70 1wicA14 THR 135 H 0.04 0.31 0.05 -0.55 8.28 8.13 1wicA14 THR 135 HA 0.16 0.13 0.67 -0.75 4.39 4.59 1wicA14 THR 135 HB 0.10 -0.00 -0.23 -0.04 4.32 4.14 1wicA14 THR 135 HG23 0.01 0.07 -0.06 -0.04 1.22 1.20 1wicA14 VAL 136 H 0.05 0.12 0.12 -0.55 8.24 7.98 1wicA14 VAL 136 HA 0.04 0.19 0.81 -0.75 4.13 4.41 1wicA14 VAL 136 HB 0.03 -0.03 0.20 -0.04 2.12 2.28 1wicA14 VAL 136 HG13 0.05 0.02 -0.05 -0.04 0.97 0.95 1wicA14 VAL 136 HG23 0.02 0.01 -0.04 -0.04 0.95 0.91 1wicA14 GLU 137 H 0.02 0.21 0.20 -0.55 8.60 8.48 1wicA14 GLU 137 HA 0.00 0.13 0.85 -0.75 4.29 4.52 1wicA14 GLU 137 HB2 0.00 0.01 -0.10 -0.04 2.09 1.96 1wicA14 GLU 137 HB3 0.00 0.11 0.01 -0.04 1.99 2.07 1wicA14 GLU 137 HG2 -0.01 -0.20 0.20 -0.04 2.34 2.29 1wicA14 GLU 137 HG3 -0.01 0.07 0.03 -0.04 2.34 2.38 1wicA14 SER 138 H -0.00 0.09 0.18 -0.55 8.46 8.19 1wicA14 SER 138 HA 0.00 0.26 0.96 -0.75 4.49 4.95 1wicA14 SER 138 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.88 1wicA14 SER 138 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.88 1wicA14 SER 139 H 0.00 0.22 0.08 -0.55 8.46 8.22 1wicA14 SER 139 HA -0.00 0.15 0.80 -0.75 4.49 4.68 1wicA14 SER 139 HB2 0.00 0.07 -0.14 -0.04 3.95 3.84 1wicA14 SER 139 HB3 0.00 -0.02 0.09 -0.04 3.93 3.95 1wicA14 LYS 140 H -0.00 0.27 0.16 -0.55 8.42 8.29 1wicA14 LYS 140 HA -0.00 0.18 0.88 -0.75 4.32 4.63 1wicA14 LYS 140 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 1wicA14 LYS 140 HB3 -0.00 -0.11 -0.15 -0.04 1.79 1.49 1wicA14 LYS 140 HG2 -0.00 -0.11 0.01 -0.04 1.46 1.31 1wicA14 LYS 140 HG3 -0.00 0.40 -0.21 -0.04 1.46 1.60 1wicA14 LYS 140 HD2 -0.01 0.06 -0.01 -0.04 1.69 1.69 1wicA14 LYS 140 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1wicA14 LYS 140 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1wicA14 LYS 140 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.86 1wicA14 PRO 141 HA -0.00 0.11 0.51 -0.51 4.44 4.55 1wicA14 PRO 141 HB2 -0.00 0.01 0.02 -0.04 2.28 2.26 1wicA14 PRO 141 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1wicA14 PRO 141 HG2 -0.00 0.05 -0.02 -0.04 2.03 2.01 1wicA14 PRO 141 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 1wicA14 PRO 141 HD2 -0.00 0.10 0.17 -0.04 3.68 3.91 1wicA14 PRO 141 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 1wicA14 ASN 142 H -0.00 0.07 0.17 -0.55 8.53 8.22 1wicA14 ASN 142 HA -0.00 0.26 1.01 -0.75 4.76 5.27 1wicA14 ASN 142 HB2 -0.00 -0.10 0.17 -0.04 2.88 2.91 1wicA14 ASN 142 HB3 -0.00 0.01 0.03 -0.04 2.79 2.79 1wicA14 ASN 142 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.99 1wicA14 ASN 142 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.64 1wicA14 SER 143 H -0.00 0.16 0.22 -0.55 8.46 8.29 1wicA14 SER 143 HA -0.00 0.20 0.63 -0.75 4.49 4.56 1wicA14 SER 143 HB2 -0.00 0.09 -0.19 -0.04 3.95 3.81 1wicA14 SER 143 HB3 -0.00 -0.02 -0.08 -0.04 3.93 3.79 1wicA14 LEU 144 H -0.00 0.20 0.12 -0.55 8.37 8.14 1wicA14 LEU 144 HA -0.00 0.15 0.99 -0.75 4.35 4.73 1wicA14 LEU 144 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 1wicA14 LEU 144 HB3 -0.00 0.08 -0.01 -0.04 1.64 1.66 1wicA14 LEU 144 HG -0.00 -0.07 -0.33 -0.04 1.64 1.20 1wicA14 LEU 144 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1wicA14 LEU 144 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 1wicA14 MET 145 H -0.00 0.11 0.13 -0.55 8.47 8.16 1wicA14 MET 145 HA -0.00 -0.03 0.39 -0.75 4.52 4.12 1wicA14 MET 145 HB2 -0.00 -0.07 0.20 -0.04 2.15 2.23 1wicA14 MET 145 HB3 -0.00 0.26 0.03 -0.04 2.03 2.28 1wicA14 MET 145 HG2 -0.00 -0.05 0.09 -0.04 2.63 2.63 1wicA14 MET 145 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 1wicA14 MET 145 HE3 -0.00 0.03 0.01 -0.04 2.10 2.10 1wicA14 LEU 146 H -0.00 0.03 0.18 -0.55 8.37 8.02 1wicA14 LEU 146 HA -0.00 0.08 0.31 -0.75 4.35 3.98 1wicA14 LEU 146 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.73 1wicA14 LEU 146 HB3 -0.00 0.02 0.02 -0.04 1.64 1.63 1wicA14 LEU 146 HG -0.00 0.01 0.08 -0.04 1.64 1.69 1wicA14 LEU 146 HD13 -0.00 0.00 0.05 -0.04 0.93 0.94 1wicA14 LEU 146 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.88 1wicA14 SER 147 H -0.00 0.10 0.09 -0.55 8.46 8.10 1wicA14 SER 147 HA -0.00 -0.03 0.41 -0.75 4.49 4.12 1wicA14 SER 147 HB2 -0.00 -0.08 -0.38 -0.04 3.95 3.45 1wicA14 SER 147 HB3 -0.00 0.10 0.36 -0.04 3.93 4.34 1wicA14 GLY 148 H -0.00 0.63 0.00 -0.55 8.43 8.52 1wicA14 GLY 148 HA2 -0.00 0.07 0.58 -0.51 4.01 4.15 1wicA14 GLY 148 HA3 -0.00 -0.02 0.28 -0.51 4.01 3.75 1wicA14 PRO 149 HA -0.00 0.04 0.57 -0.51 4.44 4.54 1wicA14 PRO 149 HB2 -0.00 0.13 -0.02 -0.04 2.28 2.35 1wicA14 PRO 149 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 1wicA14 PRO 149 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.01 1wicA14 PRO 149 HG3 -0.00 0.02 0.02 -0.04 2.03 2.03 1wicA14 PRO 149 HD2 -0.00 0.08 0.18 -0.04 3.68 3.89 1wicA14 PRO 149 HD3 -0.00 0.14 0.13 -0.04 3.65 3.88 1wicA14 SER 150 H -0.00 0.17 0.16 -0.55 8.46 8.25 1wicA14 SER 150 HA -0.00 0.16 1.02 -0.75 4.49 4.92 1wicA14 SER 150 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 1wicA14 SER 150 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 1wicA14 SER 151 H -0.00 0.12 0.03 -0.55 8.46 8.06 1wicA14 SER 151 HA -0.00 0.01 0.33 -0.75 4.49 4.08 1wicA14 SER 151 HB2 -0.00 -0.04 -0.32 -0.04 3.95 3.55 1wicA14 SER 151 HB3 -0.00 0.10 0.07 -0.04 3.93 4.06 1wicA14 GLY 152 H -0.00 0.04 0.05 -0.55 8.43 7.97 1wicA14 GLY 152 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 1wicA14 GLY 152 HA3 -0.00 0.24 0.54 -0.51 4.01 4.29