============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 38 1.000 0.353 0.066 -3.749 -99.200 -91.000 TYR 42 0.840 -5.408 13.572 -9.495 -99.200 -91.000 TRP 51 1.040 -0.849 3.521 0.430 -99.200 -91.000 TRP6 51 1.020 -0.931 4.585 -1.662 -99.200 -91.000 TRP 66 1.040 -14.317 -7.114 -3.242 -99.200 -91.000 TRP6 66 1.020 -12.073 -7.677 -3.644 -99.200 -91.000 HIS 70 0.900 -1.140 -5.097 5.081 -99.200 -91.000 PHE 89 1.000 -5.784 -27.106 -0.134 -99.200 -91.000 TYR 92 0.840 -9.930 -15.579 1.199 -99.200 -91.000 PHE 94 1.000 -5.235 -11.376 -1.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wisA14 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 1wisA14 GLY 1 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.63 1wisA14 SER 2 H -0.00 0.22 0.09 -0.55 8.46 8.23 1wisA14 SER 2 HA -0.00 0.11 0.52 -0.75 4.49 4.36 1wisA14 SER 2 HB2 -0.00 -0.06 -0.12 -0.04 3.95 3.73 1wisA14 SER 2 HB3 -0.00 -0.07 -0.07 -0.04 3.93 3.75 1wisA14 SER 3 H -0.00 0.25 0.04 -0.55 8.46 8.20 1wisA14 SER 3 HA -0.00 0.02 0.59 -0.75 4.49 4.35 1wisA14 SER 3 HB2 -0.00 -0.04 -0.29 -0.04 3.95 3.58 1wisA14 SER 3 HB3 -0.00 0.06 0.05 -0.04 3.93 3.99 1wisA14 GLY 4 H -0.00 0.08 0.01 -0.55 8.43 7.97 1wisA14 GLY 4 HA2 -0.00 0.23 0.81 -0.51 4.01 4.54 1wisA14 GLY 4 HA3 -0.00 -0.05 0.36 -0.51 4.01 3.81 1wisA14 SER 5 H -0.00 0.17 0.07 -0.55 8.46 8.15 1wisA14 SER 5 HA -0.00 0.21 0.88 -0.75 4.49 4.83 1wisA14 SER 5 HB2 0.00 -0.04 -0.01 -0.04 3.95 3.85 1wisA14 SER 5 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 1wisA14 SER 6 H -0.00 0.37 0.11 -0.55 8.46 8.40 1wisA14 SER 6 HA -0.00 0.09 0.40 -0.75 4.49 4.23 1wisA14 SER 6 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 1wisA14 SER 6 HB3 -0.00 0.20 -0.07 -0.04 3.93 4.02 1wisA14 GLY 7 H -0.00 0.14 0.16 -0.55 8.43 8.18 1wisA14 GLY 7 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 1wisA14 GLY 7 HA3 -0.00 0.12 0.85 -0.51 4.01 4.47 1wisA14 THR 8 H -0.00 0.10 0.14 -0.55 8.28 7.96 1wisA14 THR 8 HA -0.00 0.04 0.41 -0.75 4.39 4.08 1wisA14 THR 8 HB -0.00 0.00 0.16 -0.04 4.32 4.44 1wisA14 THR 8 HG23 -0.00 0.00 0.07 -0.04 1.22 1.25 1wisA14 ILE 9 H -0.00 0.09 0.15 -0.55 8.25 7.95 1wisA14 ILE 9 HA -0.00 0.15 0.72 -0.75 4.18 4.30 1wisA14 ILE 9 HB -0.00 0.01 0.04 -0.04 1.89 1.90 1wisA14 ILE 9 HG12 -0.00 0.02 -0.16 -0.04 1.49 1.31 1wisA14 ILE 9 HG13 -0.00 -0.11 0.07 -0.04 1.21 1.13 1wisA14 ILE 9 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 1wisA14 ILE 9 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1wisA14 SER 10 H -0.00 0.04 0.10 -0.55 8.46 8.05 1wisA14 SER 10 HA -0.00 0.25 0.96 -0.75 4.49 4.94 1wisA14 SER 10 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.86 1wisA14 SER 10 HB3 -0.00 -0.09 0.05 -0.04 3.93 3.85 1wisA14 SER 11 H -0.00 0.07 0.05 -0.55 8.46 8.04 1wisA14 SER 11 HA 0.00 -0.00 0.36 -0.75 4.49 4.10 1wisA14 SER 11 HB2 -0.00 0.14 0.35 -0.04 3.95 4.40 1wisA14 SER 11 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 1wisA14 GLY 12 H -0.00 0.59 0.09 -0.55 8.43 8.56 1wisA14 GLY 12 HA2 0.00 -0.04 0.41 -0.51 4.01 3.87 1wisA14 GLY 12 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 1wisA14 VAL 13 H 0.00 0.03 0.19 -0.55 8.24 7.92 1wisA14 VAL 13 HA 0.00 0.08 0.43 -0.75 4.13 3.90 1wisA14 VAL 13 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 1wisA14 VAL 13 HG13 0.01 -0.02 0.04 -0.04 0.97 0.96 1wisA14 VAL 13 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 1wisA14 PRO 14 HA -0.01 0.11 0.52 -0.51 4.44 4.55 1wisA14 PRO 14 HB2 -0.00 0.13 -0.00 -0.04 2.28 2.36 1wisA14 PRO 14 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1wisA14 PRO 14 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1wisA14 PRO 14 HG3 -0.00 0.00 0.06 -0.04 2.03 2.06 1wisA14 PRO 14 HD2 0.01 0.03 0.19 -0.04 3.68 3.86 1wisA14 PRO 14 HD3 0.00 0.14 0.21 -0.04 3.65 3.96 1wisA14 PRO 15 HA -0.01 0.13 0.51 -0.51 4.44 4.55 1wisA14 PRO 15 HB2 -0.05 0.04 -0.04 -0.04 2.28 2.19 1wisA14 PRO 15 HB3 -0.04 0.09 0.05 -0.04 2.02 2.09 1wisA14 PRO 15 HG2 -0.03 -0.01 -0.08 -0.04 2.03 1.87 1wisA14 PRO 15 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.99 1wisA14 PRO 15 HD2 -0.02 0.08 0.16 -0.04 3.68 3.86 1wisA14 PRO 15 HD3 -0.02 0.14 0.21 -0.04 3.65 3.95 1wisA14 GLU 16 H -0.05 0.41 0.19 -0.55 8.60 8.60 1wisA14 GLU 16 HA -0.01 0.20 0.93 -0.75 4.29 4.66 1wisA14 GLU 16 HB2 0.05 -0.03 0.02 -0.04 2.09 2.09 1wisA14 GLU 16 HB3 0.06 -0.04 0.14 -0.04 1.99 2.12 1wisA14 GLU 16 HG2 0.04 0.07 -0.25 -0.04 2.34 2.16 1wisA14 GLU 16 HG3 0.08 -0.05 -0.05 -0.04 2.34 2.28 1wisA14 LEU 17 H -0.01 0.08 0.14 -0.55 8.37 8.03 1wisA14 LEU 17 HA -0.08 0.03 0.55 -0.75 4.35 4.09 1wisA14 LEU 17 HB2 -0.00 -0.05 0.11 -0.04 1.64 1.66 1wisA14 LEU 17 HB3 -0.02 0.13 -0.02 -0.04 1.64 1.69 1wisA14 LEU 17 HG -0.02 -0.02 -0.07 -0.04 1.64 1.49 1wisA14 LEU 17 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 1wisA14 LEU 17 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.62 1wisA14 PRO 18 HA -0.31 0.43 0.48 -0.51 4.44 4.52 1wisA14 PRO 18 HB2 -0.05 -0.09 0.18 -0.04 2.28 2.28 1wisA14 PRO 18 HB3 -0.15 0.15 0.23 -0.04 2.02 2.21 1wisA14 PRO 18 HG2 -0.08 -0.04 0.08 -0.04 2.03 1.95 1wisA14 PRO 18 HG3 -0.14 -0.05 -0.09 -0.04 2.03 1.72 1wisA14 PRO 18 HD2 -0.07 0.02 0.03 -0.04 3.68 3.63 1wisA14 PRO 18 HD3 -0.11 0.06 0.18 -0.04 3.65 3.74 1wisA14 GLY 19 H 0.03 0.05 0.12 -0.55 8.43 8.08 1wisA14 GLY 19 HA2 0.08 0.25 0.85 -0.51 4.01 4.68 1wisA14 GLY 19 HA3 0.14 -0.05 0.28 -0.51 4.01 3.86 1wisA14 PRO 20 HA 0.04 0.20 0.56 -0.51 4.44 4.73 1wisA14 PRO 20 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 1wisA14 PRO 20 HB3 0.00 0.12 -0.02 -0.04 2.02 2.09 1wisA14 PRO 20 HG2 0.03 -0.02 0.10 -0.04 2.03 2.11 1wisA14 PRO 20 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1wisA14 PRO 20 HD2 0.06 0.04 0.19 -0.04 3.68 3.94 1wisA14 PRO 20 HD3 0.05 0.18 0.22 -0.04 3.65 4.05 1wisA14 PRO 21 HA 0.12 0.03 0.69 -0.51 4.44 4.77 1wisA14 PRO 21 HB2 0.20 -0.04 0.03 -0.04 2.28 2.42 1wisA14 PRO 21 HB3 0.25 0.04 0.06 -0.04 2.02 2.33 1wisA14 PRO 21 HG2 0.06 -0.00 0.02 -0.04 2.03 2.07 1wisA14 PRO 21 HG3 0.20 0.01 -0.02 -0.04 2.03 2.18 1wisA14 PRO 21 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 1wisA14 PRO 21 HD3 0.09 0.29 0.34 -0.04 3.65 4.33 1wisA14 THR 22 H 0.08 0.14 0.21 -0.55 8.28 8.16 1wisA14 THR 22 HA 0.05 0.21 0.88 -0.75 4.39 4.77 1wisA14 THR 22 HB 0.03 -0.15 0.19 -0.04 4.32 4.36 1wisA14 THR 22 HG23 0.03 0.05 -0.08 -0.04 1.22 1.18 1wisA14 ASN 23 H 0.03 0.13 0.15 -0.55 8.53 8.29 1wisA14 ASN 23 HA 0.02 0.01 0.29 -0.75 4.76 4.33 1wisA14 ASN 23 HB2 0.02 0.15 -0.36 -0.04 2.88 2.65 1wisA14 ASN 23 HB3 0.01 0.02 0.13 -0.04 2.79 2.90 1wisA14 ASN 23 HD21 0.01 0.03 -0.18 -0.04 7.03 6.85 1wisA14 ASN 23 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 1wisA14 LEU 24 H 0.05 -0.05 -0.25 -0.55 8.37 7.58 1wisA14 LEU 24 HA 0.09 0.46 0.63 -0.75 4.35 4.78 1wisA14 LEU 24 HB2 0.05 -0.06 0.02 -0.04 1.64 1.61 1wisA14 LEU 24 HB3 0.06 -0.02 -0.07 -0.04 1.64 1.57 1wisA14 LEU 24 HG 0.09 0.10 -0.01 -0.04 1.64 1.78 1wisA14 LEU 24 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.79 1wisA14 LEU 24 HD23 0.06 0.01 -0.13 -0.04 0.89 0.80 1wisA14 GLY 25 H 0.06 0.44 0.36 -0.55 8.43 8.75 1wisA14 GLY 25 HA2 0.05 0.07 0.70 -0.51 4.01 4.31 1wisA14 GLY 25 HA3 0.03 0.01 0.24 -0.51 4.01 3.78 1wisA14 ILE 26 H 0.05 0.17 0.11 -0.55 8.25 8.03 1wisA14 ILE 26 HA -0.01 0.34 1.11 -0.75 4.18 4.87 1wisA14 ILE 26 HB 0.09 -0.03 0.13 -0.04 1.89 2.05 1wisA14 ILE 26 HG12 0.11 -0.16 -0.35 -0.04 1.49 1.05 1wisA14 ILE 26 HG13 0.25 0.06 -0.06 -0.04 1.21 1.43 1wisA14 ILE 26 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 1wisA14 ILE 26 HD13 -0.01 0.04 -0.11 -0.04 0.88 0.76 1wisA14 SER 27 H -0.02 0.53 0.19 -0.55 8.46 8.62 1wisA14 SER 27 HA -0.00 0.21 0.98 -0.75 4.49 4.92 1wisA14 SER 27 HB2 -0.02 0.03 -0.05 -0.04 3.95 3.88 1wisA14 SER 27 HB3 -0.01 -0.09 0.10 -0.04 3.93 3.89 1wisA14 ASN 28 H -0.01 0.14 0.13 -0.55 8.53 8.25 1wisA14 ASN 28 HA -0.02 0.05 0.32 -0.75 4.76 4.36 1wisA14 ASN 28 HB2 -0.03 0.04 -0.19 -0.04 2.88 2.66 1wisA14 ASN 28 HB3 -0.03 0.01 0.19 -0.04 2.79 2.92 1wisA14 ASN 28 HD21 -0.03 0.00 -0.14 -0.04 7.03 6.82 1wisA14 ASN 28 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.65 1wisA14 ILE 29 H -0.01 0.05 -0.16 -0.55 8.25 7.58 1wisA14 ILE 29 HA -0.04 0.07 0.55 -0.75 4.18 4.02 1wisA14 ILE 29 HB 0.01 -0.06 0.15 -0.04 1.89 1.94 1wisA14 ILE 29 HG12 0.02 0.04 -0.16 -0.04 1.49 1.34 1wisA14 ILE 29 HG13 -0.01 -0.09 -0.42 -0.04 1.21 0.65 1wisA14 ILE 29 HG23 0.02 0.02 -0.13 -0.04 0.93 0.81 1wisA14 ILE 29 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 1wisA14 GLY 30 H -0.04 0.65 0.52 -0.55 8.43 9.01 1wisA14 GLY 30 HA2 -0.01 0.04 0.51 -0.51 4.01 4.05 1wisA14 GLY 30 HA3 -0.02 -0.01 0.44 -0.51 4.01 3.90 1wisA14 PRO 31 HA 0.01 0.08 0.42 -0.51 4.44 4.44 1wisA14 PRO 31 HB2 -0.00 -0.02 -0.16 -0.04 2.28 2.06 1wisA14 PRO 31 HB3 0.01 0.31 -0.13 -0.04 2.02 2.17 1wisA14 PRO 31 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.04 1wisA14 PRO 31 HG3 -0.00 0.11 0.07 -0.04 2.03 2.16 1wisA14 PRO 31 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 1wisA14 PRO 31 HD3 -0.01 0.14 0.20 -0.04 3.65 3.95 1wisA14 ARG 32 H -0.02 0.05 0.04 -0.55 8.46 7.98 1wisA14 ARG 32 HA -0.03 0.35 0.73 -0.75 4.34 4.64 1wisA14 ARG 32 HB2 -0.02 -0.06 0.04 -0.04 1.90 1.83 1wisA14 ARG 32 HB3 -0.02 -0.16 0.24 -0.04 1.80 1.82 1wisA14 ARG 32 HG2 -0.02 0.29 -0.29 -0.04 1.67 1.61 1wisA14 ARG 32 HG3 -0.01 -0.11 -0.19 -0.04 1.67 1.32 1wisA14 ARG 32 HD2 -0.02 -0.05 0.08 -0.04 3.22 3.19 1wisA14 ARG 32 HD3 -0.02 0.07 0.06 -0.04 3.22 3.28 1wisA14 SER 33 H -0.03 0.09 -0.12 -0.55 8.46 7.85 1wisA14 SER 33 HA -0.08 0.45 0.72 -0.75 4.49 4.82 1wisA14 SER 33 HB2 -0.05 -0.03 -0.05 -0.04 3.95 3.78 1wisA14 SER 33 HB3 -0.08 0.02 -0.07 -0.04 3.93 3.76 1wisA14 VAL 34 H -0.15 0.30 0.15 -0.55 8.24 7.98 1wisA14 VAL 34 HA -0.09 0.38 0.80 -0.75 4.13 4.47 1wisA14 VAL 34 HB -0.11 0.06 -0.04 -0.04 2.12 1.99 1wisA14 VAL 34 HG13 -0.08 -0.02 -0.44 -0.04 0.97 0.39 1wisA14 VAL 34 HG23 -0.42 0.03 -0.26 -0.04 0.95 0.26 1wisA14 THR 35 H -0.08 0.61 0.21 -0.55 8.28 8.48 1wisA14 THR 35 HA -0.08 0.14 0.89 -0.75 4.39 4.58 1wisA14 THR 35 HB -0.04 -0.00 -0.05 -0.04 4.32 4.18 1wisA14 THR 35 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 1wisA14 LEU 36 H -0.03 0.66 0.35 -0.55 8.37 8.80 1wisA14 LEU 36 HA -0.01 0.28 1.12 -0.75 4.35 4.99 1wisA14 LEU 36 HB2 -0.07 0.01 -0.00 -0.04 1.64 1.54 1wisA14 LEU 36 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 1wisA14 LEU 36 HG -0.08 -0.02 -0.08 -0.04 1.64 1.41 1wisA14 LEU 36 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 1wisA14 LEU 36 HD23 0.07 0.02 -0.06 -0.04 0.89 0.87 1wisA14 GLN 37 H 0.07 0.47 0.36 -0.55 8.47 8.82 1wisA14 GLN 37 HA 0.02 0.21 1.16 -0.75 4.36 5.00 1wisA14 GLN 37 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 1wisA14 GLN 37 HB3 -0.06 0.06 0.07 -0.04 2.02 2.05 1wisA14 GLN 37 HG2 -0.02 0.01 -0.47 -0.04 2.40 1.88 1wisA14 GLN 37 HG3 -0.01 -0.03 -0.18 -0.04 2.39 2.12 1wisA14 GLN 37 HE21 -0.03 -0.04 -0.11 -0.04 6.97 6.75 1wisA14 GLN 37 HE22 -0.04 -0.02 -0.07 -0.04 7.69 7.52 1wisA14 PHE 38 H -0.39 0.48 0.30 -0.55 8.34 8.18 1wisA14 PHE 38 HA -0.04 0.25 0.42 -0.75 4.62 4.49 1wisA14 PHE 38 HB2 -0.06 -0.12 0.03 -0.04 3.15 2.96 1wisA14 PHE 38 HB3 -0.05 0.04 -0.26 -0.04 3.06 2.74 1wisA14 PHE 38 HD2 -0.19 -0.13 -0.34 -0.04 7.28 6.58 1wisA14 PHE 38 HE2 -1.14 -0.07 -0.23 -0.04 7.38 5.89 1wisA14 PHE 38 HZ -1.06 -0.03 -0.35 -0.04 7.32 5.84 1wisA14 ARG 39 H 0.19 0.23 0.11 -0.55 8.46 8.44 1wisA14 ARG 39 HA -0.18 0.21 0.71 -0.75 4.34 4.33 1wisA14 ARG 39 HB2 0.01 0.00 -0.15 -0.04 1.90 1.72 1wisA14 ARG 39 HB3 0.01 -0.02 -0.16 -0.04 1.80 1.59 1wisA14 ARG 39 HG2 -0.12 0.07 0.19 -0.04 1.67 1.77 1wisA14 ARG 39 HG3 -0.08 0.04 -0.15 -0.04 1.67 1.44 1wisA14 ARG 39 HD2 -0.02 -0.06 -0.06 -0.04 3.22 3.03 1wisA14 ARG 39 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.10 1wisA14 PRO 40 HA 0.28 0.05 0.53 -0.51 4.44 4.80 1wisA14 PRO 40 HB2 0.23 -0.09 0.01 -0.04 2.28 2.39 1wisA14 PRO 40 HB3 0.56 0.06 0.07 -0.04 2.02 2.66 1wisA14 PRO 40 HG2 0.11 -0.01 0.12 -0.04 2.03 2.21 1wisA14 PRO 40 HG3 0.17 0.20 0.09 -0.04 2.03 2.45 1wisA14 PRO 40 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1wisA14 PRO 40 HD3 -0.15 0.23 0.17 -0.04 3.65 3.85 1wisA14 GLY 41 H 0.16 0.21 0.08 -0.55 8.43 8.33 1wisA14 GLY 41 HA2 0.10 0.06 0.33 -0.51 4.01 3.99 1wisA14 GLY 41 HA3 0.12 0.08 0.22 -0.51 4.01 3.92 1wisA14 TYR 42 H 0.17 0.10 -0.15 -0.55 8.29 7.86 1wisA14 TYR 42 HA 0.04 0.15 0.70 -0.75 4.56 4.70 1wisA14 TYR 42 HB2 0.03 0.08 -0.18 -0.04 3.06 2.94 1wisA14 TYR 42 HB3 0.03 0.00 -0.02 -0.04 2.98 2.95 1wisA14 TYR 42 HD2 0.02 0.03 -0.09 -0.04 7.15 7.06 1wisA14 TYR 42 HE2 0.00 0.00 -0.06 -0.04 6.85 6.76 1wisA14 ASP 43 H 0.06 0.22 -0.09 -0.55 8.40 8.04 1wisA14 ASP 43 HA -0.08 0.04 0.29 -0.75 4.63 4.13 1wisA14 ASP 43 HB2 -0.05 -0.24 0.06 -0.04 2.71 2.43 1wisA14 ASP 43 HB3 -0.09 0.25 -0.15 -0.04 2.70 2.67 1wisA14 GLY 44 H -0.38 -0.17 -0.14 -0.55 8.43 7.20 1wisA14 GLY 44 HA2 -1.21 0.05 0.07 -0.51 4.01 2.42 1wisA14 GLY 44 HA3 -0.48 0.41 0.61 -0.51 4.01 4.04 1wisA14 LYS 45 H -0.05 -0.08 0.06 -0.55 8.42 7.79 1wisA14 LYS 45 HA 0.02 -0.02 0.28 -0.75 4.32 3.84 1wisA14 LYS 45 HB2 0.02 0.20 -0.09 -0.04 1.87 1.95 1wisA14 LYS 45 HB3 0.02 0.02 0.16 -0.04 1.79 1.96 1wisA14 LYS 45 HG2 0.07 0.02 -0.02 -0.04 1.46 1.50 1wisA14 LYS 45 HG3 0.13 -0.08 0.00 -0.04 1.46 1.47 1wisA14 LYS 45 HD2 0.36 -0.05 -0.17 -0.04 1.69 1.78 1wisA14 LYS 45 HD3 0.12 0.11 -0.23 -0.04 1.68 1.63 1wisA14 LYS 45 HE2 0.11 0.02 -0.06 -0.04 2.99 3.02 1wisA14 LYS 45 HE3 0.07 0.04 -0.05 -0.04 2.99 3.00 1wisA14 THR 46 H -0.08 -0.01 -0.46 -0.55 8.28 7.19 1wisA14 THR 46 HA -0.04 -0.02 0.41 -0.75 4.39 3.99 1wisA14 THR 46 HB -0.05 0.26 -0.29 -0.04 4.32 4.19 1wisA14 THR 46 HG23 -0.11 0.00 -0.18 -0.04 1.22 0.90 1wisA14 SER 47 H -0.03 0.10 0.06 -0.55 8.46 8.04 1wisA14 SER 47 HA -0.03 -0.02 0.34 -0.75 4.49 4.03 1wisA14 SER 47 HB2 -0.02 0.12 0.03 -0.04 3.95 4.03 1wisA14 SER 47 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 1wisA14 ILE 48 H -0.11 0.03 0.20 -0.55 8.25 7.83 1wisA14 ILE 48 HA -0.34 0.17 0.53 -0.75 4.18 3.78 1wisA14 ILE 48 HB -0.76 -0.03 0.07 -0.04 1.89 1.13 1wisA14 ILE 48 HG12 -0.13 -0.03 0.14 -0.04 1.49 1.43 1wisA14 ILE 48 HG13 -1.04 0.03 0.06 -0.04 1.21 0.22 1wisA14 ILE 48 HG23 -1.60 -0.03 0.01 -0.04 0.93 -0.73 1wisA14 ILE 48 HD13 -0.24 -0.01 -0.04 -0.04 0.88 0.55 1wisA14 SER 49 H -0.32 1.11 0.57 -0.55 8.46 9.28 1wisA14 SER 49 HA -0.14 0.08 0.75 -0.75 4.49 4.42 1wisA14 SER 49 HB2 -0.16 0.11 -0.12 -0.04 3.95 3.74 1wisA14 SER 49 HB3 -0.12 -0.02 -0.14 -0.04 3.93 3.61 1wisA14 ARG 50 H -0.40 0.29 0.23 -0.55 8.46 8.02 1wisA14 ARG 50 HA -0.21 0.20 0.55 -0.75 4.34 4.13 1wisA14 ARG 50 HB2 -0.08 0.05 -0.07 -0.04 1.90 1.77 1wisA14 ARG 50 HB3 -0.11 -0.06 -0.18 -0.04 1.80 1.41 1wisA14 ARG 50 HG2 0.01 0.19 -0.26 -0.04 1.67 1.56 1wisA14 ARG 50 HG3 -0.02 -0.09 -0.41 -0.04 1.67 1.11 1wisA14 ARG 50 HD2 -0.05 -0.07 -0.40 -0.04 3.22 2.66 1wisA14 ARG 50 HD3 -0.00 0.16 -0.49 -0.04 3.22 2.84 1wisA14 TRP 51 H 0.16 0.63 0.26 -0.55 7.97 8.48 1wisA14 TRP 51 HA -0.06 0.30 0.99 -0.75 4.62 5.10 1wisA14 TRP 51 HB2 -0.10 -0.11 0.06 -0.04 3.23 3.05 1wisA14 TRP 51 HB3 -0.20 0.07 0.11 -0.04 3.23 3.17 1wisA14 TRP 51 HD1 0.03 0.08 0.01 -0.04 7.22 7.31 1wisA14 TRP 51 HE1 0.08 0.56 -0.08 -0.04 10.20 10.72 1wisA14 TRP 51 HE3 -0.07 0.10 -0.01 -0.04 7.59 7.57 1wisA14 TRP 51 HZ2 0.09 0.08 0.13 -0.04 7.44 7.69 1wisA14 TRP 51 HZ3 0.14 -0.06 -0.05 -0.04 7.13 7.12 1wisA14 TRP 51 HH2 0.11 -0.05 0.04 -0.04 7.19 7.24 1wisA14 LEU 52 H 0.09 0.38 0.24 -0.55 8.37 8.53 1wisA14 LEU 52 HA 0.05 0.17 0.96 -0.75 4.35 4.78 1wisA14 LEU 52 HB2 0.01 -0.00 -0.07 -0.04 1.64 1.54 1wisA14 LEU 52 HB3 0.04 0.00 -0.13 -0.04 1.64 1.51 1wisA14 LEU 52 HG 0.05 -0.02 -0.11 -0.04 1.64 1.52 1wisA14 LEU 52 HD13 0.01 0.01 -0.21 -0.04 0.93 0.69 1wisA14 LEU 52 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 1wisA14 VAL 53 H 0.09 0.58 0.30 -0.55 8.24 8.65 1wisA14 VAL 53 HA 0.11 0.28 0.99 -0.75 4.13 4.76 1wisA14 VAL 53 HB 0.19 -0.07 0.28 -0.04 2.12 2.48 1wisA14 VAL 53 HG13 0.17 0.08 -0.00 -0.04 0.97 1.18 1wisA14 VAL 53 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 1wisA14 GLU 54 H 0.24 0.14 -0.03 -0.55 8.60 8.40 1wisA14 GLU 54 HA 0.24 0.16 0.99 -0.75 4.29 4.92 1wisA14 GLU 54 HB2 0.47 -0.05 -0.14 -0.04 2.09 2.33 1wisA14 GLU 54 HB3 0.55 0.02 -0.16 -0.04 1.99 2.36 1wisA14 GLU 54 HG2 0.19 -0.07 -0.98 -0.04 2.34 1.44 1wisA14 GLU 54 HG3 0.17 -0.15 -0.49 -0.04 2.34 1.83 1wisA14 ALA 55 H 0.08 0.62 0.30 -0.55 8.40 8.85 1wisA14 ALA 55 HA -0.42 0.01 0.40 -0.75 4.34 3.58 1wisA14 ALA 55 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1wisA14 GLN 56 H -1.00 0.08 0.19 -0.55 8.47 7.20 1wisA14 GLN 56 HA -0.74 0.19 1.03 -0.75 4.36 4.09 1wisA14 GLN 56 HB2 -1.17 -0.09 0.01 -0.04 2.15 0.86 1wisA14 GLN 56 HB3 -0.63 0.18 -0.12 -0.04 2.02 1.41 1wisA14 GLN 56 HG2 -0.81 -0.01 0.11 -0.04 2.40 1.66 1wisA14 GLN 56 HG3 -2.06 -0.03 -0.08 -0.04 2.39 0.19 1wisA14 GLN 56 HE21 -0.06 0.00 0.02 -0.04 6.97 6.89 1wisA14 GLN 56 HE22 -0.03 -0.24 0.08 -0.04 7.69 7.46 1wisA14 VAL 57 H -0.51 0.16 0.12 -0.55 8.24 7.46 1wisA14 VAL 57 HA -1.61 0.16 0.81 -0.75 4.13 2.74 1wisA14 VAL 57 HB -0.23 -0.02 0.13 -0.04 2.12 1.95 1wisA14 VAL 57 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.88 1wisA14 VAL 57 HG23 -0.17 0.02 -0.09 -0.04 0.95 0.67 1wisA14 GLY 58 H -0.33 0.25 0.15 -0.55 8.43 7.96 1wisA14 GLY 58 HA2 -0.07 0.19 0.46 -0.51 4.01 4.07 1wisA14 GLY 58 HA3 -0.07 -0.12 0.38 -0.51 4.01 3.69 1wisA14 VAL 59 H -0.10 0.02 0.24 -0.55 8.24 7.84 1wisA14 VAL 59 HA -0.07 -0.07 0.36 -0.75 4.13 3.59 1wisA14 VAL 59 HB -0.10 0.08 0.24 -0.04 2.12 2.30 1wisA14 VAL 59 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 1wisA14 VAL 59 HG23 -0.05 -0.02 0.09 -0.04 0.95 0.94 1wisA14 VAL 60 H -0.07 0.07 0.18 -0.55 8.24 7.87 1wisA14 VAL 60 HA -0.15 0.16 0.76 -0.75 4.13 4.14 1wisA14 VAL 60 HB -0.04 -0.09 0.18 -0.04 2.12 2.13 1wisA14 VAL 60 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 1wisA14 VAL 60 HG23 -0.18 -0.00 -0.23 -0.04 0.95 0.50 1wisA14 GLY 61 H -0.04 0.35 0.01 -0.55 8.43 8.20 1wisA14 GLY 61 HA2 0.04 0.21 0.85 -0.51 4.01 4.61 1wisA14 GLY 61 HA3 0.02 -0.09 0.26 -0.51 4.01 3.70 1wisA14 GLU 62 H 0.05 0.08 0.16 -0.55 8.60 8.34 1wisA14 GLU 62 HA 0.16 0.30 0.71 -0.75 4.29 4.70 1wisA14 GLU 62 HB2 0.04 0.05 0.04 -0.04 2.09 2.19 1wisA14 GLU 62 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 1wisA14 GLU 62 HG2 0.03 -0.18 0.10 -0.04 2.34 2.26 1wisA14 GLU 62 HG3 0.03 0.04 -0.13 -0.04 2.34 2.23 1wisA14 GLY 63 H 0.04 -0.08 0.01 -0.55 8.43 7.86 1wisA14 GLY 63 HA2 0.03 0.08 0.37 -0.51 4.01 3.98 1wisA14 GLY 63 HA3 0.02 -0.03 0.27 -0.51 4.01 3.75 1wisA14 GLU 64 H 0.03 -0.05 -0.33 -0.55 8.60 7.71 1wisA14 GLU 64 HA 0.01 0.02 0.57 -0.75 4.29 4.13 1wisA14 GLU 64 HB2 -0.05 -0.02 0.06 -0.04 2.09 2.04 1wisA14 GLU 64 HB3 -0.09 0.12 0.01 -0.04 1.99 1.99 1wisA14 GLU 64 HG2 -0.02 -0.06 -0.08 -0.04 2.34 2.14 1wisA14 GLU 64 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 1wisA14 GLU 65 H 0.03 0.00 0.13 -0.55 8.60 8.21 1wisA14 GLU 65 HA 0.17 0.14 0.31 -0.75 4.29 4.16 1wisA14 GLU 65 HB2 0.09 0.00 0.13 -0.04 2.09 2.27 1wisA14 GLU 65 HB3 0.05 -0.01 0.12 -0.04 1.99 2.11 1wisA14 GLU 65 HG2 0.00 -0.05 -0.30 -0.04 2.34 1.95 1wisA14 GLU 65 HG3 0.06 0.06 -0.29 -0.04 2.34 2.13 1wisA14 TRP 66 H 0.25 0.18 0.12 -0.55 7.97 7.98 1wisA14 TRP 66 HA -0.03 0.22 0.86 -0.75 4.62 4.92 1wisA14 TRP 66 HB2 -0.01 -0.03 0.01 -0.04 3.23 3.16 1wisA14 TRP 66 HB3 -0.01 -0.03 -0.15 -0.04 3.23 3.00 1wisA14 TRP 66 HD1 -0.03 0.09 -0.37 -0.04 7.22 6.87 1wisA14 TRP 66 HE1 -0.04 0.11 -0.08 -0.04 10.20 10.14 1wisA14 TRP 66 HE3 0.00 -0.10 -0.42 -0.04 7.59 7.02 1wisA14 TRP 66 HZ2 -0.06 0.01 -0.13 -0.04 7.44 7.22 1wisA14 TRP 66 HZ3 0.01 0.12 -0.45 -0.04 7.13 6.76 1wisA14 TRP 66 HH2 -0.06 -0.09 -0.25 -0.04 7.19 6.76 1wisA14 LEU 67 H -0.05 0.38 0.19 -0.55 8.37 8.34 1wisA14 LEU 67 HA 0.08 0.13 0.90 -0.75 4.35 4.70 1wisA14 LEU 67 HB2 -0.03 0.06 0.11 -0.04 1.64 1.74 1wisA14 LEU 67 HB3 0.03 0.12 0.05 -0.04 1.64 1.80 1wisA14 LEU 67 HG -0.02 -0.01 -0.04 -0.04 1.64 1.53 1wisA14 LEU 67 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1wisA14 LEU 67 HD23 0.02 0.02 -0.39 -0.04 0.89 0.50 1wisA14 LEU 68 H 0.08 0.09 0.13 -0.55 8.37 8.12 1wisA14 LEU 68 HA 0.14 0.08 0.46 -0.75 4.35 4.28 1wisA14 LEU 68 HB2 0.08 -0.01 -0.05 -0.04 1.64 1.62 1wisA14 LEU 68 HB3 0.06 -0.02 0.05 -0.04 1.64 1.68 1wisA14 LEU 68 HG 0.08 0.08 -0.38 -0.04 1.64 1.38 1wisA14 LEU 68 HD13 0.07 0.05 -0.16 -0.04 0.93 0.84 1wisA14 LEU 68 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 1wisA14 ILE 69 H 0.15 0.46 0.35 -0.55 8.25 8.66 1wisA14 ILE 69 HA 0.11 0.12 0.84 -0.75 4.18 4.49 1wisA14 ILE 69 HB 0.16 0.10 0.05 -0.04 1.89 2.16 1wisA14 ILE 69 HG12 0.25 0.17 0.01 -0.04 1.49 1.89 1wisA14 ILE 69 HG13 0.22 -0.00 -0.18 -0.04 1.21 1.20 1wisA14 ILE 69 HG23 0.15 0.03 -0.29 -0.04 0.93 0.77 1wisA14 ILE 69 HD13 0.40 0.01 -0.14 -0.04 0.88 1.12 1wisA14 HIS 70 H 0.20 0.52 0.38 -0.55 8.41 8.96 1wisA14 HIS 70 HA 0.06 0.18 0.96 -0.75 4.63 5.07 1wisA14 HIS 70 HB2 0.05 0.07 -0.09 -0.04 3.26 3.25 1wisA14 HIS 70 HB3 0.05 -0.02 0.06 -0.04 3.20 3.24 1wisA14 HIS 70 HD2 0.01 -0.09 -0.22 -0.04 6.97 6.62 1wisA14 HIS 70 HE1 0.03 -0.10 0.05 -0.04 7.75 7.68 1wisA14 GLN 71 H -0.41 0.26 0.12 -0.55 8.47 7.90 1wisA14 GLN 71 HA -0.06 0.28 0.87 -0.75 4.36 4.69 1wisA14 GLN 71 HB2 -0.02 0.07 -0.05 -0.04 2.15 2.11 1wisA14 GLN 71 HB3 -0.00 -0.05 -0.17 -0.04 2.02 1.75 1wisA14 GLN 71 HG2 -0.05 -0.03 0.01 -0.04 2.40 2.30 1wisA14 GLN 71 HG3 -0.05 -0.02 -0.02 -0.04 2.39 2.27 1wisA14 GLN 71 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1wisA14 GLN 71 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.57 1wisA14 LEU 72 H 0.07 0.34 0.17 -0.55 8.37 8.40 1wisA14 LEU 72 HA -0.02 0.15 0.96 -0.75 4.35 4.69 1wisA14 LEU 72 HB2 0.05 0.01 -0.02 -0.04 1.64 1.64 1wisA14 LEU 72 HB3 0.23 -0.02 0.09 -0.04 1.64 1.90 1wisA14 LEU 72 HG 0.34 -0.02 -0.38 -0.04 1.64 1.54 1wisA14 LEU 72 HD13 0.10 0.06 -0.01 -0.04 0.93 1.04 1wisA14 LEU 72 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.88 1wisA14 SER 73 H 0.03 0.19 0.16 -0.55 8.46 8.30 1wisA14 SER 73 HA 0.01 0.18 0.99 -0.75 4.49 4.91 1wisA14 SER 73 HB2 0.01 -0.00 0.03 -0.04 3.95 3.94 1wisA14 SER 73 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 1wisA14 ASN 74 H -0.01 0.52 0.22 -0.55 8.53 8.71 1wisA14 ASN 74 HA 0.01 0.03 0.41 -0.75 4.76 4.46 1wisA14 ASN 74 HB2 0.01 -0.04 -0.10 -0.04 2.88 2.71 1wisA14 ASN 74 HB3 0.03 0.09 0.25 -0.04 2.79 3.12 1wisA14 ASN 74 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 1wisA14 ASN 74 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1wisA14 GLU 75 H 0.10 0.16 -0.14 -0.55 8.60 8.19 1wisA14 GLU 75 HA 0.13 -0.02 0.34 -0.75 4.29 3.99 1wisA14 GLU 75 HB2 0.18 0.24 -0.62 -0.04 2.09 1.85 1wisA14 GLU 75 HB3 0.25 -0.07 0.09 -0.04 1.99 2.22 1wisA14 GLU 75 HG2 0.09 0.12 0.27 -0.04 2.34 2.77 1wisA14 GLU 75 HG3 0.09 0.00 0.11 -0.04 2.34 2.50 1wisA14 PRO 76 HA 0.60 0.17 0.53 -0.51 4.44 5.23 1wisA14 PRO 76 HB2 0.13 0.03 0.06 -0.04 2.28 2.46 1wisA14 PRO 76 HB3 0.04 -0.05 0.21 -0.04 2.02 2.18 1wisA14 PRO 76 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 1wisA14 PRO 76 HG3 0.03 0.12 0.09 -0.04 2.03 2.22 1wisA14 PRO 76 HD2 0.10 0.08 0.18 -0.04 3.68 4.00 1wisA14 PRO 76 HD3 0.08 0.08 0.18 -0.04 3.65 3.95 1wisA14 ASP 77 H 0.15 0.03 -0.13 -0.55 8.40 7.90 1wisA14 ASP 77 HA 0.08 0.11 0.45 -0.75 4.63 4.52 1wisA14 ASP 77 HB2 0.06 -0.06 0.08 -0.04 2.71 2.76 1wisA14 ASP 77 HB3 0.03 0.02 -0.12 -0.04 2.70 2.59 1wisA14 ALA 78 H 0.12 -0.06 -0.33 -0.55 8.40 7.58 1wisA14 ALA 78 HA -0.05 -0.08 0.34 -0.75 4.34 3.79 1wisA14 ALA 78 HB3 0.05 0.10 0.01 -0.04 1.41 1.52 1wisA14 ARG 79 H -0.21 -0.05 0.27 -0.55 8.46 7.92 1wisA14 ARG 79 HA -0.82 0.26 0.97 -0.75 4.34 4.00 1wisA14 ARG 79 HB2 -0.24 -0.10 0.13 -0.04 1.90 1.66 1wisA14 ARG 79 HB3 -0.39 0.04 0.13 -0.04 1.80 1.54 1wisA14 ARG 79 HG2 -0.19 0.36 -0.08 -0.04 1.67 1.72 1wisA14 ARG 79 HG3 -0.16 -0.10 0.05 -0.04 1.67 1.42 1wisA14 ARG 79 HD2 -0.36 0.06 0.15 -0.04 3.22 3.03 1wisA14 ARG 79 HD3 -0.26 0.10 0.03 -0.04 3.22 3.05 1wisA14 SER 80 H -0.20 0.02 0.23 -0.55 8.46 7.96 1wisA14 SER 80 HA -0.04 0.33 0.93 -0.75 4.49 4.95 1wisA14 SER 80 HB2 -0.05 -0.01 -0.00 -0.04 3.95 3.85 1wisA14 SER 80 HB3 -0.12 0.05 0.06 -0.04 3.93 3.88 1wisA14 MET 81 H 0.08 0.58 0.33 -0.55 8.47 8.92 1wisA14 MET 81 HA 0.04 0.06 0.64 -0.75 4.52 4.51 1wisA14 MET 81 HB2 0.22 0.03 0.06 -0.04 2.15 2.43 1wisA14 MET 81 HB3 0.11 0.05 -0.19 -0.04 2.03 1.96 1wisA14 MET 81 HG2 0.17 -0.01 -0.15 -0.04 2.63 2.59 1wisA14 MET 81 HG3 0.16 0.05 -0.29 -0.04 2.56 2.44 1wisA14 MET 81 HE3 -0.16 0.01 -0.18 -0.04 2.10 1.72 1wisA14 GLU 82 H -0.00 0.11 0.18 -0.55 8.60 8.33 1wisA14 GLU 82 HA -0.12 0.26 0.89 -0.75 4.29 4.56 1wisA14 GLU 82 HB2 -0.07 -0.03 -0.00 -0.04 2.09 1.95 1wisA14 GLU 82 HB3 -0.07 -0.04 0.11 -0.04 1.99 1.95 1wisA14 GLU 82 HG2 -0.20 0.03 -0.43 -0.04 2.34 1.70 1wisA14 GLU 82 HG3 -0.14 -0.01 -0.07 -0.04 2.34 2.08 1wisA14 VAL 83 H -0.23 0.68 0.31 -0.55 8.24 8.45 1wisA14 VAL 83 HA -0.74 0.18 0.95 -0.75 4.13 3.78 1wisA14 VAL 83 HB -0.32 -0.05 0.12 -0.04 2.12 1.82 1wisA14 VAL 83 HG13 0.03 0.03 -0.10 -0.04 0.97 0.89 1wisA14 VAL 83 HG23 -0.15 -0.01 -0.31 -0.04 0.95 0.44 1wisA14 PRO 84 HA -0.08 0.17 0.63 -0.51 4.44 4.65 1wisA14 PRO 84 HB2 -0.01 -0.05 0.16 -0.04 2.28 2.33 1wisA14 PRO 84 HB3 -0.05 -0.04 0.09 -0.04 2.02 1.98 1wisA14 PRO 84 HG2 0.03 0.07 0.02 -0.04 2.03 2.10 1wisA14 PRO 84 HG3 -0.05 -0.01 0.02 -0.04 2.03 1.95 1wisA14 PRO 84 HD2 -0.36 0.13 0.13 -0.04 3.68 3.54 1wisA14 PRO 84 HD3 -0.55 0.22 -0.22 -0.04 3.65 3.06 1wisA14 ASP 85 H -0.01 -0.00 0.16 -0.55 8.40 8.00 1wisA14 ASP 85 HA 0.00 -0.06 0.39 -0.75 4.63 4.21 1wisA14 ASP 85 HB2 0.03 -0.08 0.05 -0.04 2.71 2.67 1wisA14 ASP 85 HB3 0.05 0.16 -0.18 -0.04 2.70 2.69 1wisA14 LEU 86 H -0.02 0.11 0.09 -0.55 8.37 8.00 1wisA14 LEU 86 HA -0.02 0.20 0.86 -0.75 4.35 4.64 1wisA14 LEU 86 HB2 -0.02 -0.24 -0.37 -0.04 1.64 0.97 1wisA14 LEU 86 HB3 0.02 0.01 -0.21 -0.04 1.64 1.43 1wisA14 LEU 86 HG -0.03 0.25 -0.40 -0.04 1.64 1.42 1wisA14 LEU 86 HD13 -0.10 -0.04 -0.25 -0.04 0.93 0.51 1wisA14 LEU 86 HD23 0.22 0.06 -0.22 -0.04 0.89 0.91 1wisA14 ASN 87 H -0.49 0.16 0.05 -0.55 8.53 7.70 1wisA14 ASN 87 HA -0.17 0.12 0.65 -0.75 4.76 4.60 1wisA14 ASN 87 HB2 -1.30 -0.02 0.09 -0.04 2.88 1.61 1wisA14 ASN 87 HB3 -0.29 0.05 -0.04 -0.04 2.79 2.47 1wisA14 ASN 87 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.93 1wisA14 ASN 87 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.66 1wisA14 PRO 88 HA 0.00 0.11 0.52 -0.51 4.44 4.56 1wisA14 PRO 88 HB2 0.06 -0.17 0.10 -0.04 2.28 2.23 1wisA14 PRO 88 HB3 0.02 0.28 0.08 -0.04 2.02 2.36 1wisA14 PRO 88 HG2 -0.00 -0.08 0.09 -0.04 2.03 1.99 1wisA14 PRO 88 HG3 -0.01 -0.04 0.05 -0.04 2.03 1.98 1wisA14 PRO 88 HD2 -0.05 -0.01 0.23 -0.04 3.68 3.82 1wisA14 PRO 88 HD3 -0.06 0.42 0.42 -0.04 3.65 4.40 1wisA14 PHE 89 H 0.09 0.53 0.03 -0.55 8.34 8.44 1wisA14 PHE 89 HA -0.00 0.05 0.33 -0.75 4.62 4.24 1wisA14 PHE 89 HB2 -0.01 -0.07 -0.23 -0.04 3.15 2.79 1wisA14 PHE 89 HB3 -0.01 0.11 0.10 -0.04 3.06 3.21 1wisA14 PHE 89 HD2 -0.00 0.01 0.09 -0.04 7.28 7.33 1wisA14 PHE 89 HE2 0.00 -0.03 0.02 -0.04 7.38 7.33 1wisA14 PHE 89 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1wisA14 THR 90 H 0.00 0.21 -0.21 -0.55 8.28 7.73 1wisA14 THR 90 HA 0.06 0.03 0.70 -0.75 4.39 4.43 1wisA14 THR 90 HB -0.09 0.07 -0.18 -0.04 4.32 4.08 1wisA14 THR 90 HG23 0.23 -0.04 -0.00 -0.04 1.22 1.36 1wisA14 CYS 91 H 0.06 0.09 0.14 -0.55 8.50 8.24 1wisA14 CYS 91 HA 0.05 0.27 0.68 -0.75 4.58 4.83 1wisA14 CYS 91 HB2 -0.00 -0.09 0.20 -0.04 2.97 3.03 1wisA14 CYS 91 HB3 -0.01 0.06 0.06 -0.04 2.97 3.04 1wisA14 TYR 92 H 0.10 0.30 0.34 -0.55 8.29 8.49 1wisA14 TYR 92 HA -0.25 0.22 0.93 -0.75 4.56 4.70 1wisA14 TYR 92 HB2 -0.11 0.05 0.05 -0.04 3.06 3.01 1wisA14 TYR 92 HB3 -0.56 0.07 -0.00 -0.04 2.98 2.45 1wisA14 TYR 92 HD2 -0.16 -0.02 -0.42 -0.04 7.15 6.51 1wisA14 TYR 92 HE2 -0.07 -0.03 -0.08 -0.04 6.85 6.63 1wisA14 SER 93 H -0.60 0.16 0.28 -0.55 8.46 7.75 1wisA14 SER 93 HA -0.21 0.32 1.03 -0.75 4.49 4.88 1wisA14 SER 93 HB2 0.31 -0.02 0.10 -0.04 3.95 4.30 1wisA14 SER 93 HB3 -0.03 0.06 -0.05 -0.04 3.93 3.86 1wisA14 PHE 94 H 0.30 0.20 0.27 -0.55 8.34 8.55 1wisA14 PHE 94 HA 0.40 0.42 0.91 -0.75 4.62 5.60 1wisA14 PHE 94 HB2 0.13 -0.09 0.00 -0.04 3.15 3.16 1wisA14 PHE 94 HB3 0.14 0.07 0.04 -0.04 3.06 3.27 1wisA14 PHE 94 HD2 0.12 0.01 -0.10 -0.04 7.28 7.27 1wisA14 PHE 94 HE2 0.08 0.00 -0.15 -0.04 7.38 7.27 1wisA14 PHE 94 HZ 0.05 -0.03 -0.17 -0.04 7.32 7.12 1wisA14 ARG 95 H 0.43 0.43 0.26 -0.55 8.46 9.03 1wisA14 ARG 95 HA 0.04 0.27 0.94 -0.75 4.34 4.83 1wisA14 ARG 95 HB2 -0.27 -0.02 0.21 -0.04 1.90 1.78 1wisA14 ARG 95 HB3 -0.66 0.02 -0.14 -0.04 1.80 0.98 1wisA14 ARG 95 HG2 0.22 -0.02 -0.15 -0.04 1.67 1.68 1wisA14 ARG 95 HG3 0.05 -0.08 -0.24 -0.04 1.67 1.35 1wisA14 ARG 95 HD2 -0.07 -0.05 -0.15 -0.04 3.22 2.91 1wisA14 ARG 95 HD3 -0.26 0.06 -0.03 -0.04 3.22 2.96 1wisA14 MET 96 H -0.07 0.20 0.27 -0.55 8.47 8.32 1wisA14 MET 96 HA -0.03 0.32 1.02 -0.75 4.52 5.07 1wisA14 MET 96 HB2 -0.05 0.00 0.00 -0.04 2.15 2.07 1wisA14 MET 96 HB3 -0.08 -0.01 -0.01 -0.04 2.03 1.89 1wisA14 MET 96 HG2 -0.16 0.11 -0.23 -0.04 2.63 2.31 1wisA14 MET 96 HG3 -0.36 -0.02 -0.15 -0.04 2.56 1.98 1wisA14 MET 96 HE3 -0.58 0.01 -0.07 -0.04 2.10 1.42 1wisA14 ARG 97 H 0.04 0.24 0.32 -0.55 8.46 8.50 1wisA14 ARG 97 HA 0.01 0.22 0.70 -0.75 4.34 4.53 1wisA14 ARG 97 HB2 0.02 -0.07 0.03 -0.04 1.90 1.83 1wisA14 ARG 97 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 1wisA14 ARG 97 HG2 -0.03 0.20 0.01 -0.04 1.67 1.80 1wisA14 ARG 97 HG3 -0.02 -0.03 -0.37 -0.04 1.67 1.20 1wisA14 ARG 97 HD2 0.01 -0.11 -0.16 -0.04 3.22 2.92 1wisA14 ARG 97 HD3 -0.02 0.10 -0.10 -0.04 3.22 3.16 1wisA14 GLN 98 H -0.01 0.24 0.21 -0.55 8.47 8.37 1wisA14 GLN 98 HA -0.18 0.19 1.16 -0.75 4.36 4.78 1wisA14 GLN 98 HB2 0.03 0.07 0.12 -0.04 2.15 2.33 1wisA14 GLN 98 HB3 -0.11 0.03 0.07 -0.04 2.02 1.96 1wisA14 GLN 98 HG2 -0.43 -0.02 0.06 -0.04 2.40 1.97 1wisA14 GLN 98 HG3 -0.05 0.06 0.04 -0.04 2.39 2.40 1wisA14 GLN 98 HE21 -0.05 0.10 0.01 -0.04 6.97 6.99 1wisA14 GLN 98 HE22 0.13 -0.19 -0.18 -0.04 7.69 7.41 1wisA14 VAL 99 H -0.36 0.29 0.32 -0.55 8.24 7.93 1wisA14 VAL 99 HA -0.13 0.39 1.23 -0.75 4.13 4.86 1wisA14 VAL 99 HB -0.18 0.00 0.20 -0.04 2.12 2.11 1wisA14 VAL 99 HG13 -0.09 0.02 -0.13 -0.04 0.97 0.73 1wisA14 VAL 99 HG23 -0.08 0.01 -0.27 -0.04 0.95 0.57 1wisA14 ASN 100 H -0.12 0.71 0.35 -0.55 8.53 8.92 1wisA14 ASN 100 HA -0.16 0.12 0.98 -0.75 4.76 4.94 1wisA14 ASN 100 HB2 -0.12 -0.04 0.12 -0.04 2.88 2.80 1wisA14 ASN 100 HB3 -0.17 0.09 -0.08 -0.04 2.79 2.59 1wisA14 ASN 100 HD21 -0.14 0.10 0.04 -0.04 7.03 6.98 1wisA14 ASN 100 HD22 -0.11 0.09 0.17 -0.04 7.74 7.85 1wisA14 ILE 101 H -0.08 0.21 0.10 -0.55 8.25 7.93 1wisA14 ILE 101 HA -0.06 0.06 0.34 -0.75 4.18 3.77 1wisA14 ILE 101 HB -0.05 -0.03 0.10 -0.04 1.89 1.88 1wisA14 ILE 101 HG12 -0.03 -0.01 0.00 -0.04 1.49 1.41 1wisA14 ILE 101 HG13 -0.04 0.08 -0.20 -0.04 1.21 1.02 1wisA14 ILE 101 HG23 -0.05 0.01 0.04 -0.04 0.93 0.88 1wisA14 ILE 101 HD13 -0.03 -0.01 0.08 -0.04 0.88 0.88 1wisA14 VAL 102 H -0.07 -0.09 -0.69 -0.55 8.24 6.84 1wisA14 VAL 102 HA -0.04 0.14 0.53 -0.75 4.13 4.00 1wisA14 VAL 102 HB -0.07 -0.11 -0.11 -0.04 2.12 1.80 1wisA14 VAL 102 HG13 -0.03 0.00 -0.29 -0.04 0.97 0.61 1wisA14 VAL 102 HG23 -0.05 -0.01 -0.47 -0.04 0.95 0.38 1wisA14 GLY 103 H -0.07 0.08 0.01 -0.55 8.43 7.91 1wisA14 GLY 103 HA2 -0.04 0.17 0.50 -0.51 4.01 4.12 1wisA14 GLY 103 HA3 -0.04 0.01 0.33 -0.51 4.01 3.81 1wisA14 THR 104 H -0.04 0.22 0.18 -0.55 8.28 8.10 1wisA14 THR 104 HA -0.07 0.37 1.22 -0.75 4.39 5.16 1wisA14 THR 104 HB -0.03 -0.07 0.09 -0.04 4.32 4.27 1wisA14 THR 104 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 1wisA14 SER 105 H -0.05 0.39 0.31 -0.55 8.46 8.57 1wisA14 SER 105 HA -0.02 0.08 0.42 -0.75 4.49 4.22 1wisA14 SER 105 HB2 -0.00 0.06 -0.14 -0.04 3.95 3.83 1wisA14 SER 105 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.88 1wisA14 PRO 106 HA -0.04 0.12 0.51 -0.51 4.44 4.52 1wisA14 PRO 106 HB2 -0.04 0.13 0.06 -0.04 2.28 2.39 1wisA14 PRO 106 HB3 -0.03 -0.01 0.12 -0.04 2.02 2.06 1wisA14 PRO 106 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 1wisA14 PRO 106 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1wisA14 PRO 106 HD2 -0.00 0.05 0.08 -0.04 3.68 3.76 1wisA14 PRO 106 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 1wisA14 PRO 107 HA -0.14 0.17 0.62 -0.51 4.44 4.58 1wisA14 PRO 107 HB2 -0.36 0.07 -0.06 -0.04 2.28 1.89 1wisA14 PRO 107 HB3 -0.27 -0.00 0.06 -0.04 2.02 1.76 1wisA14 PRO 107 HG2 -0.16 0.01 0.06 -0.04 2.03 1.90 1wisA14 PRO 107 HG3 -0.14 0.02 0.06 -0.04 2.03 1.93 1wisA14 PRO 107 HD2 -0.07 0.06 0.20 -0.04 3.68 3.83 1wisA14 PRO 107 HD3 -0.07 0.12 0.21 -0.04 3.65 3.87 1wisA14 SER 108 H -0.14 0.19 0.29 -0.55 8.46 8.26 1wisA14 SER 108 HA -0.07 0.12 0.76 -0.75 4.49 4.54 1wisA14 SER 108 HB2 -0.02 -0.04 0.10 -0.04 3.95 3.95 1wisA14 SER 108 HB3 -0.05 -0.08 0.21 -0.04 3.93 3.97 1wisA14 GLN 109 H -0.05 0.05 0.14 -0.55 8.47 8.07 1wisA14 GLN 109 HA -0.08 0.05 0.33 -0.75 4.36 3.91 1wisA14 GLN 109 HB2 -0.01 -0.08 0.16 -0.04 2.15 2.18 1wisA14 GLN 109 HB3 -0.00 0.10 -0.03 -0.04 2.02 2.04 1wisA14 GLN 109 HG2 -0.03 0.03 0.08 -0.04 2.40 2.44 1wisA14 GLN 109 HG3 -0.02 -0.05 0.07 -0.04 2.39 2.36 1wisA14 GLN 109 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 1wisA14 GLN 109 HE22 0.01 -0.03 0.02 -0.04 7.69 7.64 1wisA14 PRO 110 HA 0.02 0.24 0.60 -0.51 4.44 4.79 1wisA14 PRO 110 HB2 0.22 0.06 -0.07 -0.04 2.28 2.45 1wisA14 PRO 110 HB3 0.18 -0.00 -0.01 -0.04 2.02 2.15 1wisA14 PRO 110 HG2 0.08 -0.01 -0.02 -0.04 2.03 2.04 1wisA14 PRO 110 HG3 0.06 0.04 -0.03 -0.04 2.03 2.05 1wisA14 PRO 110 HD2 -0.01 0.02 0.17 -0.04 3.68 3.82 1wisA14 PRO 110 HD3 -0.10 0.12 0.13 -0.04 3.65 3.76 1wisA14 SER 111 H 0.20 0.36 0.32 -0.55 8.46 8.79 1wisA14 SER 111 HA 0.10 0.06 0.52 -0.75 4.49 4.41 1wisA14 SER 111 HB2 0.16 -0.02 0.01 -0.04 3.95 4.05 1wisA14 SER 111 HB3 0.15 -0.00 -0.02 -0.04 3.93 4.02 1wisA14 ARG 112 H 0.07 0.05 0.15 -0.55 8.46 8.19 1wisA14 ARG 112 HA 0.06 0.02 0.29 -0.75 4.34 3.96 1wisA14 ARG 112 HB2 0.05 -0.04 0.08 -0.04 1.90 1.95 1wisA14 ARG 112 HB3 0.04 0.08 -0.03 -0.04 1.80 1.85 1wisA14 ARG 112 HG2 0.03 -0.01 0.09 -0.04 1.67 1.75 1wisA14 ARG 112 HG3 0.04 0.02 0.11 -0.04 1.67 1.79 1wisA14 ARG 112 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 1wisA14 ARG 112 HD3 0.03 0.02 0.03 -0.04 3.22 3.25 1wisA14 LYS 113 H 0.04 0.03 0.15 -0.55 8.42 8.09 1wisA14 LYS 113 HA 0.04 0.19 0.57 -0.75 4.32 4.36 1wisA14 LYS 113 HB2 0.02 -0.08 0.19 -0.04 1.87 1.95 1wisA14 LYS 113 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 1wisA14 LYS 113 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.37 1wisA14 LYS 113 HG3 -0.00 0.10 -0.03 -0.04 1.46 1.48 1wisA14 LYS 113 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 1wisA14 LYS 113 HD3 -0.01 0.02 0.01 -0.04 1.68 1.65 1wisA14 LYS 113 HE2 0.03 0.06 -0.03 -0.04 2.99 3.00 1wisA14 LYS 113 HE3 0.03 -0.07 0.04 -0.04 2.99 2.94 1wisA14 ILE 114 H 0.08 0.32 0.32 -0.55 8.25 8.41 1wisA14 ILE 114 HA 0.04 0.15 0.87 -0.75 4.18 4.49 1wisA14 ILE 114 HB 0.08 -0.08 0.10 -0.04 1.89 1.95 1wisA14 ILE 114 HG12 0.29 0.00 -0.04 -0.04 1.49 1.71 1wisA14 ILE 114 HG13 0.20 0.08 0.07 -0.04 1.21 1.53 1wisA14 ILE 114 HG23 0.09 0.07 -0.16 -0.04 0.93 0.89 1wisA14 ILE 114 HD13 0.18 -0.01 -0.27 -0.04 0.88 0.73 1wisA14 GLN 115 H 0.03 0.20 0.13 -0.55 8.47 8.28 1wisA14 GLN 115 HA -0.00 0.20 0.95 -0.75 4.36 4.76 1wisA14 GLN 115 HB2 -0.04 -0.03 -0.12 -0.04 2.15 1.92 1wisA14 GLN 115 HB3 -0.05 -0.01 -0.00 -0.04 2.02 1.92 1wisA14 GLN 115 HG2 -0.17 0.08 -0.09 -0.04 2.40 2.18 1wisA14 GLN 115 HG3 -0.11 -0.00 -0.04 -0.04 2.39 2.20 1wisA14 GLN 115 HE21 -0.50 0.02 -0.07 -0.04 6.97 6.39 1wisA14 GLN 115 HE22 -0.26 -0.03 -0.05 -0.04 7.69 7.30 1wisA14 THR 116 H -0.00 0.17 0.15 -0.55 8.28 8.06 1wisA14 THR 116 HA 0.02 0.18 0.64 -0.75 4.39 4.48 1wisA14 THR 116 HB 0.00 0.28 0.00 -0.04 4.32 4.57 1wisA14 THR 116 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 1wisA14 LEU 117 H 0.01 0.53 0.13 -0.55 8.37 8.50 1wisA14 LEU 117 HA 0.03 0.04 0.43 -0.75 4.35 4.10 1wisA14 LEU 117 HB2 0.01 -0.08 -0.21 -0.04 1.64 1.33 1wisA14 LEU 117 HB3 0.02 -0.07 0.10 -0.04 1.64 1.66 1wisA14 LEU 117 HG 0.01 0.26 -0.04 -0.04 1.64 1.83 1wisA14 LEU 117 HD13 0.00 -0.07 -0.00 -0.04 0.93 0.82 1wisA14 LEU 117 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1wisA14 GLN 118 H 0.07 0.07 0.15 -0.55 8.47 8.21 1wisA14 GLN 118 HA 0.11 0.08 0.58 -0.75 4.36 4.37 1wisA14 GLN 118 HB2 0.06 -0.04 0.12 -0.04 2.15 2.25 1wisA14 GLN 118 HB3 0.03 0.14 0.03 -0.04 2.02 2.18 1wisA14 GLN 118 HG2 0.22 0.03 0.02 -0.04 2.40 2.63 1wisA14 GLN 118 HG3 0.25 -0.04 0.04 -0.04 2.39 2.60 1wisA14 GLN 118 HE21 -0.14 0.02 0.02 -0.04 6.97 6.84 1wisA14 GLN 118 HE22 -0.11 -0.03 0.02 -0.04 7.69 7.52 1wisA14 SER 119 H 0.02 0.07 0.15 -0.55 8.46 8.16 1wisA14 SER 119 HA 0.00 0.09 0.53 -0.75 4.49 4.35 1wisA14 SER 119 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 1wisA14 SER 119 HB3 -0.01 -0.00 0.12 -0.04 3.93 4.00 1wisA14 GLY 120 H -0.00 0.03 0.16 -0.55 8.43 8.06 1wisA14 GLY 120 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.78 1wisA14 GLY 120 HA3 -0.01 0.15 0.66 -0.51 4.01 4.30 1wisA14 PRO 121 HA -0.00 0.09 0.52 -0.51 4.44 4.54 1wisA14 PRO 121 HB2 -0.00 0.03 0.05 -0.04 2.28 2.31 1wisA14 PRO 121 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 1wisA14 PRO 121 HG2 -0.01 0.03 0.02 -0.04 2.03 2.04 1wisA14 PRO 121 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1wisA14 PRO 121 HD2 -0.01 0.15 0.20 -0.04 3.68 3.99 1wisA14 PRO 121 HD3 -0.01 0.06 0.20 -0.04 3.65 3.87 1wisA14 SER 122 H -0.00 0.25 0.21 -0.55 8.46 8.38 1wisA14 SER 122 HA 0.00 0.11 0.47 -0.75 4.49 4.32 1wisA14 SER 122 HB2 0.01 0.21 -0.36 -0.04 3.95 3.77 1wisA14 SER 122 HB3 0.00 -0.06 -0.14 -0.04 3.93 3.69 1wisA14 SER 123 H 0.00 0.24 0.15 -0.55 8.46 8.31 1wisA14 SER 123 HA 0.00 0.17 1.04 -0.75 4.49 4.95 1wisA14 SER 123 HB2 0.00 0.01 0.03 -0.04 3.95 3.94 1wisA14 SER 123 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 1wisA14 GLY 124 H 0.00 0.15 0.05 -0.55 8.43 8.09 1wisA14 GLY 124 HA2 0.00 0.05 0.16 -0.51 4.01 3.71 1wisA14 GLY 124 HA3 0.00 0.26 0.69 -0.51 4.01 4.45