============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 10 0.840 -167.012 -31.694 106.107 -99.200 -91.000 TYR 11 0.840 -169.771 -29.066 108.577 -99.200 -91.000 PHE 22 1.000 -159.730 -41.894 109.605 -99.200 -91.000 TYR 24 0.840 -158.512 -38.948 114.301 -99.200 -91.000 TRP 28 1.040 -160.135 -26.391 116.336 -99.200 -91.000 TRP6 28 1.020 -161.345 -25.739 114.403 -99.200 -91.000 PHE 79 1.000 -139.554 -28.195 73.342 -99.200 -91.000 TRP 99 1.040 -166.584 -25.760 101.001 -99.200 -91.000 TRP6 99 1.020 -166.801 -27.851 102.096 -99.200 -91.000 PHE 101 1.000 -164.289 -26.729 89.657 -99.200 -91.000 PHE 116 1.000 -164.059 -42.102 86.302 -99.200 -91.000 PHE 124 1.000 -155.276 -39.079 98.757 -99.200 -91.000 TYR 130 0.840 -157.043 -37.762 94.413 -99.200 -91.000 PHE 140 1.000 -164.160 -27.971 84.567 -99.200 -91.000 TYR 145 0.840 -169.294 -29.396 71.055 -99.200 -91.000 PHE 177 1.000 -162.556 -36.466 95.555 -99.200 -91.000 PHE 179 1.000 -161.239 -43.171 95.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wroG1 PRO 2 HA -0.00 -0.15 0.17 -0.51 4.44 3.95 2wroG1 PRO 2 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 2wroG1 PRO 2 HB3 0.02 -0.04 -0.01 -0.04 2.02 1.94 2wroG1 PRO 2 HG2 0.01 0.03 0.03 -0.04 2.03 2.05 2wroG1 PRO 2 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 2wroG1 PRO 2 HD2 0.00 0.01 0.06 -0.04 3.68 3.71 2wroG1 PRO 2 HD3 0.00 0.01 0.03 -0.04 3.65 3.66 2wroG1 LEU 3 H -0.02 0.06 -0.16 -0.55 8.37 7.70 2wroG1 LEU 3 HA -0.02 0.03 0.33 -0.75 4.35 3.94 2wroG1 LEU 3 HB2 -0.01 0.27 0.47 -0.04 1.64 2.32 2wroG1 LEU 3 HB3 -0.02 -0.09 -0.14 -0.04 1.64 1.34 2wroG1 LEU 3 HG -0.04 -0.04 -0.26 -0.04 1.64 1.26 2wroG1 LEU 3 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2wroG1 LEU 3 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2wroG1 ASP 4 H -0.04 0.30 0.04 -0.55 8.40 8.15 2wroG1 ASP 4 HA -0.11 0.11 0.94 -0.75 4.63 4.82 2wroG1 ASP 4 HB2 -0.05 -0.00 0.09 -0.04 2.71 2.71 2wroG1 ASP 4 HB3 -0.05 0.04 0.02 -0.04 2.70 2.67 2wroG1 VAL 5 H -0.15 0.11 0.17 -0.55 8.24 7.82 2wroG1 VAL 5 HA -0.03 0.33 0.85 -0.75 4.13 4.53 2wroG1 VAL 5 HB -0.05 -0.12 -0.04 -0.04 2.12 1.88 2wroG1 VAL 5 HG13 0.03 -0.04 0.12 -0.04 0.97 1.03 2wroG1 VAL 5 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 2wroG1 ALA 6 H 0.01 0.24 0.12 -0.55 8.40 8.23 2wroG1 ALA 6 HA 0.02 0.10 0.40 -0.75 4.34 4.10 2wroG1 ALA 6 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 2wroG1 LEU 7 H 0.09 0.09 -0.11 -0.55 8.37 7.90 2wroG1 LEU 7 HA 0.18 0.22 0.17 -0.75 4.35 4.17 2wroG1 LEU 7 HB2 0.31 -0.10 -0.04 -0.04 1.64 1.77 2wroG1 LEU 7 HB3 1.13 -0.03 -0.16 -0.04 1.64 2.54 2wroG1 LEU 7 HG 0.18 0.07 -0.07 -0.04 1.64 1.77 2wroG1 LEU 7 HD13 0.16 -0.00 -0.14 -0.04 0.93 0.91 2wroG1 LEU 7 HD23 0.28 0.03 -0.02 -0.04 0.89 1.14 2wroG1 LYS 8 H -0.13 -0.08 -1.07 -0.55 8.42 6.58 2wroG1 LYS 8 HA -0.86 0.09 0.48 -0.75 4.32 3.28 2wroG1 LYS 8 HB2 -0.28 -0.36 0.23 -0.04 1.87 1.42 2wroG1 LYS 8 HB3 -0.14 0.07 0.33 -0.04 1.79 2.00 2wroG1 LYS 8 HG2 -0.22 0.26 0.40 -0.04 1.46 1.87 2wroG1 LYS 8 HG3 -0.21 0.07 0.08 -0.04 1.46 1.36 2wroG1 LYS 8 HD2 -1.54 0.02 0.04 -0.04 1.69 0.17 2wroG1 LYS 8 HD3 -0.74 -0.15 0.07 -0.04 1.68 0.82 2wroG1 LYS 8 HE2 -0.23 0.21 0.12 -0.04 2.99 3.06 2wroG1 LYS 8 HE3 -0.24 0.04 0.07 -0.04 2.99 2.81 2wroG1 ARG 9 H -0.03 0.38 0.16 -0.55 8.46 8.42 2wroG1 ARG 9 HA 0.11 0.06 0.50 -0.75 4.34 4.25 2wroG1 ARG 9 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.94 2wroG1 ARG 9 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 2wroG1 ARG 9 HG2 0.04 -0.01 -0.26 -0.04 1.67 1.39 2wroG1 ARG 9 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 2wroG1 ARG 9 HD2 0.01 0.01 -0.06 -0.04 3.22 3.15 2wroG1 ARG 9 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 2wroG1 LYS 10 H 0.05 0.38 0.08 -0.55 8.42 8.38 2wroG1 LYS 10 HA 0.08 -0.02 0.34 -0.75 4.32 3.96 2wroG1 LYS 10 HB2 0.05 -0.05 0.17 -0.04 1.87 2.00 2wroG1 LYS 10 HB3 0.09 0.01 -0.04 -0.04 1.79 1.81 2wroG1 LYS 10 HG2 0.05 -0.00 0.04 -0.04 1.46 1.50 2wroG1 LYS 10 HG3 0.07 0.02 0.13 -0.04 1.46 1.63 2wroG1 LYS 10 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 2wroG1 LYS 10 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2wroG1 LYS 10 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 2wroG1 LYS 10 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2wroG1 TYR 11 H 0.23 0.23 -1.73 -0.55 8.29 6.47 2wroG1 TYR 11 HA 0.06 0.17 0.81 -0.75 4.56 4.84 2wroG1 TYR 11 HB2 -0.01 0.45 0.16 -0.04 3.06 3.62 2wroG1 TYR 11 HB3 -0.25 0.16 0.31 -0.04 2.98 3.15 2wroG1 TYR 11 HD2 -0.54 0.02 0.07 -0.04 7.15 6.66 2wroG1 TYR 11 HE2 -0.06 0.02 -0.01 -0.04 6.85 6.76 2wroG1 TYR 12 H -0.41 0.24 0.19 -0.55 8.29 7.76 2wroG1 TYR 12 HA -0.44 -0.08 0.27 -0.75 4.56 3.56 2wroG1 TYR 12 HB2 -0.14 0.05 -0.01 -0.04 3.06 2.92 2wroG1 TYR 12 HB3 -0.26 -0.00 0.14 -0.04 2.98 2.82 2wroG1 TYR 12 HD2 -0.09 0.01 0.15 -0.04 7.15 7.18 2wroG1 TYR 12 HE2 0.05 0.06 0.05 -0.04 6.85 6.97 2wroG1 GLU 13 H 0.13 0.26 -0.43 -0.55 8.60 8.01 2wroG1 GLU 13 HA 0.02 0.08 0.47 -0.75 4.29 4.10 2wroG1 GLU 13 HB2 0.02 -0.00 0.01 -0.04 2.09 2.07 2wroG1 GLU 13 HB3 0.03 -0.02 0.06 -0.04 1.99 2.02 2wroG1 GLU 13 HG2 0.09 0.14 0.01 -0.04 2.34 2.53 2wroG1 GLU 13 HG3 0.05 -0.00 -0.05 -0.04 2.34 2.29 2wroG1 GLU 14 H 0.06 0.22 -0.01 -0.55 8.60 8.31 2wroG1 GLU 14 HA 0.02 0.16 0.75 -0.75 4.29 4.47 2wroG1 GLU 14 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 2wroG1 GLU 14 HB3 0.03 -0.00 0.01 -0.04 1.99 1.99 2wroG1 GLU 14 HG2 0.03 -0.00 -0.07 -0.04 2.34 2.26 2wroG1 GLU 14 HG3 0.05 -0.06 0.01 -0.04 2.34 2.29 2wroG1 VAL 15 H 0.07 0.32 0.10 -0.55 8.24 8.18 2wroG1 VAL 15 HA 0.05 0.04 0.34 -0.75 4.13 3.80 2wroG1 VAL 15 HB 0.05 -0.10 -0.27 -0.04 2.12 1.76 2wroG1 VAL 15 HG13 0.27 0.01 -0.07 -0.04 0.97 1.13 2wroG1 VAL 15 HG23 0.22 0.03 0.19 -0.04 0.95 1.34 2wroG1 ARG 16 H -0.06 0.22 -0.27 -0.55 8.46 7.80 2wroG1 ARG 16 HA -0.03 0.02 0.57 -0.75 4.34 4.15 2wroG1 ARG 16 HB2 -0.03 0.33 0.18 -0.04 1.90 2.33 2wroG1 ARG 16 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.69 2wroG1 ARG 16 HG2 -0.46 -0.07 -0.05 -0.04 1.67 1.04 2wroG1 ARG 16 HG3 -0.10 -0.00 0.04 -0.04 1.67 1.56 2wroG1 ARG 16 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.16 2wroG1 ARG 16 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.07 2wroG1 PRO 17 HA -0.01 0.00 0.39 -0.51 4.44 4.31 2wroG1 PRO 17 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 2wroG1 PRO 17 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 2wroG1 PRO 17 HG2 -0.01 0.22 -0.02 -0.04 2.03 2.18 2wroG1 PRO 17 HG3 -0.00 0.36 0.17 -0.04 2.03 2.52 2wroG1 PRO 17 HD2 -0.01 -0.22 -0.84 -0.04 3.68 2.56 2wroG1 PRO 17 HD3 -0.01 0.28 0.06 -0.04 3.65 3.94 2wroG1 GLU 18 H -0.03 0.07 -1.38 -0.55 8.60 6.71 2wroG1 GLU 18 HA -0.07 0.12 0.85 -0.75 4.29 4.42 2wroG1 GLU 18 HB2 -0.04 0.04 -0.05 -0.04 2.09 2.00 2wroG1 GLU 18 HB3 -0.05 0.10 0.13 -0.04 1.99 2.14 2wroG1 GLU 18 HG2 -0.06 0.01 -0.02 -0.04 2.34 2.23 2wroG1 GLU 18 HG3 -0.15 -0.01 -0.16 -0.04 2.34 1.98 2wroG1 LEU 19 H -0.08 0.50 0.22 -0.55 8.37 8.46 2wroG1 LEU 19 HA -0.37 -0.04 0.32 -0.75 4.35 3.50 2wroG1 LEU 19 HB2 0.00 0.02 0.10 -0.04 1.64 1.72 2wroG1 LEU 19 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.51 2wroG1 LEU 19 HG 0.02 0.18 0.14 -0.04 1.64 1.94 2wroG1 LEU 19 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 2wroG1 LEU 19 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.72 2wroG1 ILE 20 H -0.03 0.30 -0.37 -0.55 8.25 7.59 2wroG1 ILE 20 HA 0.19 0.03 0.53 -0.75 4.18 4.18 2wroG1 ILE 20 HB 0.04 0.09 0.08 -0.04 1.89 2.05 2wroG1 ILE 20 HG12 0.17 -0.06 -0.09 -0.04 1.49 1.47 2wroG1 ILE 20 HG13 0.06 -0.04 0.02 -0.04 1.21 1.21 2wroG1 ILE 20 HG23 0.19 -0.02 -0.17 -0.04 0.93 0.89 2wroG1 ILE 20 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.81 2wroG1 ARG 21 H -0.05 0.25 -0.00 -0.55 8.46 8.11 2wroG1 ARG 21 HA -0.04 -0.04 0.43 -0.75 4.34 3.93 2wroG1 ARG 21 HB2 -0.03 -0.00 0.16 -0.04 1.90 1.99 2wroG1 ARG 21 HB3 -0.07 0.14 0.23 -0.04 1.80 2.06 2wroG1 ARG 21 HG2 -0.04 -0.07 -0.06 -0.04 1.67 1.46 2wroG1 ARG 21 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.62 2wroG1 ARG 21 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.05 2wroG1 ARG 21 HD3 -0.05 0.09 0.05 -0.04 3.22 3.26 2wroG1 ARG 22 H -0.20 0.63 -0.22 -0.55 8.46 8.12 2wroG1 ARG 22 HA -0.13 -0.00 0.28 -0.75 4.34 3.73 2wroG1 ARG 22 HB2 -0.31 -0.05 -0.25 -0.04 1.90 1.24 2wroG1 ARG 22 HB3 -0.85 0.08 -0.17 -0.04 1.80 0.81 2wroG1 ARG 22 HG2 -0.12 -0.00 0.02 -0.04 1.67 1.52 2wroG1 ARG 22 HG3 -0.18 -0.03 -0.06 -0.04 1.67 1.36 2wroG1 ARG 22 HD2 -0.32 -0.02 -0.09 -0.04 3.22 2.75 2wroG1 ARG 22 HD3 -0.01 0.04 -0.19 -0.04 3.22 3.01 2wroG1 PHE 23 H -0.39 0.36 -0.55 -0.55 8.34 7.21 2wroG1 PHE 23 HA -0.27 0.08 0.70 -0.75 4.62 4.37 2wroG1 PHE 23 HB2 -1.14 0.10 0.03 -0.04 3.15 2.10 2wroG1 PHE 23 HB3 -0.95 -0.09 0.09 -0.04 3.06 2.08 2wroG1 PHE 23 HD2 0.02 0.07 -0.12 -0.04 7.28 7.20 2wroG1 PHE 23 HE2 -0.01 -0.06 -0.03 -0.04 7.38 7.25 2wroG1 PHE 23 HZ -0.04 -0.02 0.05 -0.04 7.32 7.27 2wroG1 GLY 24 H -0.15 0.60 -0.27 -0.55 8.43 8.06 2wroG1 GLY 24 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.81 2wroG1 GLY 24 HA3 -0.05 -0.04 0.42 -0.51 4.01 3.83 2wroG1 TYR 25 H 0.06 0.28 -0.11 -0.55 8.29 7.96 2wroG1 TYR 25 HA 0.06 0.15 0.91 -0.75 4.56 4.93 2wroG1 TYR 25 HB2 0.09 -0.03 -0.05 -0.04 3.06 3.02 2wroG1 TYR 25 HB3 0.09 -0.12 -0.16 -0.04 2.98 2.75 2wroG1 TYR 25 HD2 0.14 0.03 -0.08 -0.04 7.15 7.20 2wroG1 TYR 25 HE2 0.18 -0.04 -0.01 -0.04 6.85 6.94 2wroG1 GLN 26 H 0.17 0.10 0.10 -0.55 8.47 8.29 2wroG1 GLN 26 HA 0.08 0.19 0.59 -0.75 4.36 4.46 2wroG1 GLN 26 HB2 0.05 0.01 0.01 -0.04 2.15 2.19 2wroG1 GLN 26 HB3 0.07 0.06 0.06 -0.04 2.02 2.17 2wroG1 GLN 26 HG2 0.07 -0.21 0.23 -0.04 2.40 2.46 2wroG1 GLN 26 HG3 0.05 0.03 0.10 -0.04 2.39 2.53 2wroG1 GLN 26 HE21 0.06 0.05 0.05 -0.04 6.97 7.09 2wroG1 GLN 26 HE22 0.05 -0.02 0.05 -0.04 7.69 7.72 2wroG1 ASN 27 H 0.07 0.08 0.14 -0.55 8.53 8.27 2wroG1 ASN 27 HA 0.03 0.24 0.84 -0.75 4.76 5.11 2wroG1 ASN 27 HB2 0.03 0.07 0.03 -0.04 2.88 2.96 2wroG1 ASN 27 HB3 0.04 0.08 0.08 -0.04 2.79 2.94 2wroG1 ASN 27 HD21 0.07 0.08 0.12 -0.04 7.03 7.26 2wroG1 ASN 27 HD22 0.07 -0.02 0.19 -0.04 7.74 7.94 2wroG1 VAL 28 H -0.00 0.23 0.12 -0.55 8.24 8.04 2wroG1 VAL 28 HA 0.12 0.08 0.24 -0.75 4.13 3.82 2wroG1 VAL 28 HB -0.11 -0.00 0.12 -0.04 2.12 2.09 2wroG1 VAL 28 HG13 0.10 0.01 0.11 -0.04 0.97 1.16 2wroG1 VAL 28 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 2wroG1 TRP 29 H 0.25 0.69 -0.57 -0.55 7.97 7.79 2wroG1 TRP 29 HA 0.04 0.24 0.82 -0.75 4.62 4.96 2wroG1 TRP 29 HB2 0.01 -0.12 -0.09 -0.04 3.23 2.99 2wroG1 TRP 29 HB3 0.00 0.03 -0.08 -0.04 3.23 3.14 2wroG1 TRP 29 HD1 0.01 -0.02 -0.04 -0.04 7.22 7.13 2wroG1 TRP 29 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.15 2wroG1 TRP 29 HE3 0.06 0.23 0.37 -0.04 7.59 8.21 2wroG1 TRP 29 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 2wroG1 TRP 29 HZ3 0.10 -0.00 0.05 -0.04 7.13 7.23 2wroG1 TRP 29 HH2 0.07 -0.03 0.01 -0.04 7.19 7.20 2wroG1 GLU 30 H 0.18 0.16 0.22 -0.55 8.60 8.62 2wroG1 GLU 30 HA -0.04 0.05 0.37 -0.75 4.29 3.93 2wroG1 GLU 30 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.14 2wroG1 GLU 30 HB3 -0.06 -0.00 0.10 -0.04 1.99 1.98 2wroG1 GLU 30 HG2 -0.71 0.03 -0.05 -0.04 2.34 1.57 2wroG1 GLU 30 HG3 -0.27 0.03 0.13 -0.04 2.34 2.18 2wroG1 VAL 31 H 0.15 -0.03 -0.60 -0.55 8.24 7.21 2wroG1 VAL 31 HA 0.14 0.05 0.26 -0.75 4.13 3.84 2wroG1 VAL 31 HB 0.17 -0.07 -0.11 -0.04 2.12 2.07 2wroG1 VAL 31 HG13 0.26 -0.07 -0.40 -0.04 0.97 0.72 2wroG1 VAL 31 HG23 0.17 0.05 -0.19 -0.04 0.95 0.94 2wroG1 PRO 32 HA 0.04 0.08 0.47 -0.51 4.44 4.52 2wroG1 PRO 32 HB2 0.07 -0.18 -0.24 -0.04 2.28 1.88 2wroG1 PRO 32 HB3 0.03 0.16 0.10 -0.04 2.02 2.27 2wroG1 PRO 32 HG2 0.21 -0.01 -0.04 -0.04 2.03 2.14 2wroG1 PRO 32 HG3 0.21 -0.03 0.04 -0.04 2.03 2.20 2wroG1 PRO 32 HD2 0.28 0.03 0.16 -0.04 3.68 4.10 2wroG1 PRO 32 HD3 0.05 0.31 0.26 -0.04 3.65 4.23 2wroG1 ARG 33 H 0.04 0.00 0.21 -0.55 8.46 8.16 2wroG1 ARG 33 HA 0.07 0.08 0.39 -0.75 4.34 4.13 2wroG1 ARG 33 HB2 0.14 0.04 -0.11 -0.04 1.90 1.93 2wroG1 ARG 33 HB3 0.29 0.03 0.09 -0.04 1.80 2.17 2wroG1 ARG 33 HG2 0.28 0.00 -0.25 -0.04 1.67 1.66 2wroG1 ARG 33 HG3 0.17 -0.02 -1.54 -0.04 1.67 0.25 2wroG1 ARG 33 HD2 0.11 0.21 -0.05 -0.04 3.22 3.45 2wroG1 ARG 33 HD3 0.06 -0.19 -0.04 -0.04 3.22 3.00 2wroG1 LEU 34 H -0.16 0.20 0.10 -0.55 8.37 7.96 2wroG1 LEU 34 HA -0.12 -0.02 0.56 -0.75 4.35 4.01 2wroG1 LEU 34 HB2 -0.41 0.02 -0.04 -0.04 1.64 1.17 2wroG1 LEU 34 HB3 -0.31 0.02 0.04 -0.04 1.64 1.36 2wroG1 LEU 34 HG -0.56 0.01 0.10 -0.04 1.64 1.15 2wroG1 LEU 34 HD13 -0.88 -0.01 0.03 -0.04 0.93 0.04 2wroG1 LEU 34 HD23 -1.16 0.01 -0.06 -0.04 0.89 -0.35 2wroG1 GLU 35 H -0.07 0.25 0.57 -0.55 8.60 8.80 2wroG1 GLU 35 HA -0.04 0.13 0.77 -0.75 4.29 4.40 2wroG1 GLU 35 HB2 -0.04 -0.00 0.03 -0.04 2.09 2.04 2wroG1 GLU 35 HB3 -0.04 -0.02 -0.05 -0.04 1.99 1.83 2wroG1 GLU 35 HG2 -0.03 0.02 -0.36 -0.04 2.34 1.94 2wroG1 GLU 35 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.24 2wroG1 LYS 36 H -0.09 0.52 0.26 -0.55 8.42 8.56 2wroG1 LYS 36 HA -0.10 -0.10 0.30 -0.75 4.32 3.66 2wroG1 LYS 36 HB2 -0.03 0.03 0.50 -0.04 1.87 2.33 2wroG1 LYS 36 HB3 -0.03 -0.06 -0.46 -0.04 1.79 1.19 2wroG1 LYS 36 HG2 -0.03 0.04 0.13 -0.04 1.46 1.56 2wroG1 LYS 36 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.37 2wroG1 LYS 36 HD2 -0.02 -0.09 -0.47 -0.04 1.69 1.06 2wroG1 LYS 36 HD3 -0.01 -0.02 -0.30 -0.04 1.68 1.31 2wroG1 LYS 36 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.84 2wroG1 LYS 36 HE3 -0.02 -0.05 -0.19 -0.04 2.99 2.69 2wroG1 VAL 37 H -0.04 0.42 0.16 -0.55 8.24 8.23 2wroG1 VAL 37 HA -0.01 0.21 0.84 -0.75 4.13 4.42 2wroG1 VAL 37 HB -0.01 0.03 -0.08 -0.04 2.12 2.02 2wroG1 VAL 37 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 2wroG1 VAL 37 HG23 -0.05 -0.00 -0.28 -0.04 0.95 0.58 2wroG1 VAL 38 H 0.00 0.26 -0.07 -0.55 8.24 7.87 2wroG1 VAL 38 HA -0.03 0.21 0.77 -0.75 4.13 4.33 2wroG1 VAL 38 HB -0.01 0.05 0.10 -0.04 2.12 2.22 2wroG1 VAL 38 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.70 2wroG1 VAL 38 HG23 -0.01 -0.04 -0.23 -0.04 0.95 0.62 2wroG1 ILE 39 H -0.04 0.29 0.12 -0.55 8.25 8.07 2wroG1 ILE 39 HA 0.00 0.28 0.91 -0.75 4.18 4.62 2wroG1 ILE 39 HB 0.00 0.06 -0.06 -0.04 1.89 1.86 2wroG1 ILE 39 HG12 -0.08 0.12 0.08 -0.04 1.49 1.57 2wroG1 ILE 39 HG13 -0.03 -0.05 -0.53 -0.04 1.21 0.55 2wroG1 ILE 39 HG23 -0.05 -0.03 -0.03 -0.04 0.93 0.78 2wroG1 ILE 39 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 2wroG1 ASN 40 H 0.00 0.54 0.10 -0.55 8.53 8.62 2wroG1 ASN 40 HA -0.01 0.14 0.81 -0.75 4.76 4.95 2wroG1 ASN 40 HB2 -0.01 0.03 -0.17 -0.04 2.88 2.69 2wroG1 ASN 40 HB3 -0.00 0.00 -0.04 -0.04 2.79 2.71 2wroG1 ASN 40 HD21 -0.01 -0.15 -0.38 -0.04 7.03 6.46 2wroG1 ASN 40 HD22 -0.01 -0.01 -0.37 -0.04 7.74 7.31 2wroG1 GLN 41 H -0.00 0.26 0.18 -0.55 8.47 8.35 2wroG1 GLN 41 HA -0.00 0.04 0.46 -0.75 4.36 4.10 2wroG1 GLN 41 HB2 -0.00 -0.11 0.15 -0.04 2.15 2.14 2wroG1 GLN 41 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.92 2wroG1 GLN 41 HG2 0.01 0.07 0.08 -0.04 2.40 2.52 2wroG1 GLN 41 HG3 0.00 -0.00 0.06 -0.04 2.39 2.41 2wroG1 GLN 41 HE21 0.01 -0.09 -0.06 -0.04 6.97 6.79 2wroG1 GLN 41 HE22 0.01 0.21 0.03 -0.04 7.69 7.90 2wroG1 GLY 42 H -0.01 0.13 0.11 -0.55 8.43 8.11 2wroG1 GLY 42 HA2 -0.01 -0.27 0.43 -0.51 4.01 3.65 2wroG1 GLY 42 HA3 -0.01 0.30 0.75 -0.51 4.01 4.54 2wroG1 LEU 43 H -0.01 0.38 -0.11 -0.55 8.37 8.08 2wroG1 LEU 43 HA -0.02 0.10 0.35 -0.75 4.35 4.03 2wroG1 LEU 43 HB2 -0.00 0.15 0.17 -0.04 1.64 1.92 2wroG1 LEU 43 HB3 -0.01 -0.14 0.06 -0.04 1.64 1.52 2wroG1 LEU 43 HG -0.00 0.00 -0.13 -0.04 1.64 1.47 2wroG1 LEU 43 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 2wroG1 LEU 43 HD23 -0.00 -0.01 -0.45 -0.04 0.89 0.39 2wroG1 GLY 44 H -0.00 0.28 0.20 -0.55 8.43 8.36 2wroG1 GLY 44 HA2 0.01 0.05 0.30 -0.51 4.01 3.85 2wroG1 GLY 44 HA3 0.00 0.27 0.68 -0.51 4.01 4.46 2wroG1 GLU 45 H -0.00 0.05 -0.49 -0.55 8.60 7.62 2wroG1 GLU 45 HA 0.02 0.10 0.23 -0.75 4.29 3.88 2wroG1 GLU 45 HB2 0.01 0.01 -0.06 -0.04 2.09 2.00 2wroG1 GLU 45 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 2wroG1 GLU 45 HG2 -0.00 -0.13 -0.03 -0.04 2.34 2.14 2wroG1 GLU 45 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.28 2wroG1 ALA 46 H 0.01 -0.07 -1.26 -0.55 8.40 6.54 2wroG1 ALA 46 HA 0.01 -0.05 0.20 -0.75 4.34 3.74 2wroG1 ALA 46 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 2wroG1 LYS 47 H 0.02 0.41 -1.28 -0.55 8.42 7.02 2wroG1 LYS 47 HA 0.02 0.02 0.26 -0.75 4.32 3.87 2wroG1 LYS 47 HB2 0.03 0.16 0.11 -0.04 1.87 2.12 2wroG1 LYS 47 HB3 0.03 -0.55 0.26 -0.04 1.79 1.49 2wroG1 LYS 47 HG2 0.07 -0.01 0.02 -0.04 1.46 1.49 2wroG1 LYS 47 HG3 0.05 -0.06 0.04 -0.04 1.46 1.44 2wroG1 LYS 47 HD2 0.03 0.13 -0.11 -0.04 1.69 1.70 2wroG1 LYS 47 HD3 0.05 -0.07 -0.11 -0.04 1.68 1.50 2wroG1 LYS 47 HE2 0.05 -0.03 -0.20 -0.04 2.99 2.77 2wroG1 LYS 47 HE3 0.12 0.00 -0.06 -0.04 2.99 3.01 2wroG1 GLU 48 H 0.02 0.04 0.11 -0.55 8.60 8.23 2wroG1 GLU 48 HA 0.01 0.04 0.43 -0.75 4.29 4.01 2wroG1 GLU 48 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2wroG1 GLU 48 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 2wroG1 GLU 48 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 2wroG1 GLU 48 HG3 0.01 -0.05 0.08 -0.04 2.34 2.34 2wroG1 ASP 49 H 0.00 0.06 0.13 -0.55 8.40 8.05 2wroG1 ASP 49 HA 0.00 -0.06 0.41 -0.75 4.63 4.23 2wroG1 ASP 49 HB2 0.00 -0.05 -0.07 -0.04 2.71 2.55 2wroG1 ASP 49 HB3 0.01 0.23 0.02 -0.04 2.70 2.91 2wroG1 ALA 50 H 0.00 0.05 0.08 -0.55 8.40 7.99 2wroG1 ALA 50 HA 0.00 0.02 0.26 -0.75 4.34 3.88 2wroG1 ALA 50 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2wroG1 ARG 51 H 0.01 0.17 -0.34 -0.55 8.46 7.74 2wroG1 ARG 51 HA 0.01 0.00 0.68 -0.75 4.34 4.28 2wroG1 ARG 51 HB2 0.01 0.58 -0.21 -0.04 1.90 2.25 2wroG1 ARG 51 HB3 0.01 -0.23 -0.19 -0.04 1.80 1.35 2wroG1 ARG 51 HG2 0.01 0.25 -0.34 -0.04 1.67 1.55 2wroG1 ARG 51 HG3 0.01 -0.09 -0.30 -0.04 1.67 1.25 2wroG1 ARG 51 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 2wroG1 ARG 51 HD3 0.01 -0.13 -0.12 -0.04 3.22 2.94 2wroG1 ILE 52 H 0.00 0.00 0.17 -0.55 8.25 7.87 2wroG1 ILE 52 HA 0.00 0.28 0.75 -0.75 4.18 4.46 2wroG1 ILE 52 HB 0.00 -0.04 -0.07 -0.04 1.89 1.74 2wroG1 ILE 52 HG12 0.00 -0.36 0.18 -0.04 1.49 1.27 2wroG1 ILE 52 HG13 0.00 -0.00 0.05 -0.04 1.21 1.22 2wroG1 ILE 52 HG23 0.00 0.03 -0.12 -0.04 0.93 0.81 2wroG1 ILE 52 HD13 0.00 0.02 0.18 -0.04 0.88 1.04 2wroG1 LEU 53 H 0.00 0.05 0.10 -0.55 8.37 7.97 2wroG1 LEU 53 HA 0.00 -0.17 0.40 -0.75 4.35 3.83 2wroG1 LEU 53 HB2 0.00 0.20 -0.22 -0.04 1.64 1.58 2wroG1 LEU 53 HB3 0.00 -0.03 0.04 -0.04 1.64 1.62 2wroG1 LEU 53 HG 0.00 -0.03 -0.16 -0.04 1.64 1.42 2wroG1 LEU 53 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2wroG1 LEU 53 HD23 0.01 0.01 -0.23 -0.04 0.89 0.64 2wroG1 GLU 54 H 0.00 -0.31 0.19 -0.55 8.60 7.93 2wroG1 GLU 54 HA 0.00 0.25 0.68 -0.75 4.29 4.46 2wroG1 GLU 54 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.98 2wroG1 GLU 54 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 2wroG1 GLU 54 HG2 0.00 0.03 -0.07 -0.04 2.34 2.27 2wroG1 GLU 54 HG3 0.00 0.32 -0.18 -0.04 2.34 2.44 2wroG1 LYS 55 H 0.00 0.02 0.20 -0.55 8.42 8.09 2wroG1 LYS 55 HA 0.00 0.17 0.41 -0.75 4.32 4.15 2wroG1 LYS 55 HB2 0.00 0.04 0.16 -0.04 1.87 2.03 2wroG1 LYS 55 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 2wroG1 LYS 55 HG2 0.00 0.02 0.08 -0.04 1.46 1.51 2wroG1 LYS 55 HG3 0.00 0.06 0.05 -0.04 1.46 1.53 2wroG1 LYS 55 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2wroG1 LYS 55 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 2wroG1 LYS 55 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2wroG1 LYS 55 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 2wroG1 ALA 56 H 0.00 -0.09 -0.37 -0.55 8.40 7.39 2wroG1 ALA 56 HA 0.01 0.13 0.35 -0.75 4.34 4.08 2wroG1 ALA 56 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 2wroG1 ALA 57 H 0.00 0.01 -0.40 -0.55 8.40 7.47 2wroG1 ALA 57 HA 0.00 0.06 0.40 -0.75 4.34 4.05 2wroG1 ALA 57 HB3 -0.00 0.06 0.07 -0.04 1.41 1.50 2wroG1 GLN 58 H 0.00 0.74 -0.09 -0.55 8.47 8.58 2wroG1 GLN 58 HA 0.00 0.07 0.25 -0.75 4.36 3.92 2wroG1 GLN 58 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 2wroG1 GLN 58 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 2wroG1 GLN 58 HG2 0.00 -0.11 0.04 -0.04 2.40 2.29 2wroG1 GLN 58 HG3 0.01 0.42 0.02 -0.04 2.39 2.80 2wroG1 GLN 58 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.90 2wroG1 GLN 58 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2wroG1 GLU 59 H 0.01 0.21 -0.62 -0.55 8.60 7.65 2wroG1 GLU 59 HA 0.03 -0.01 0.56 -0.75 4.29 4.11 2wroG1 GLU 59 HB2 0.04 -0.03 0.13 -0.04 2.09 2.18 2wroG1 GLU 59 HB3 0.02 0.02 0.14 -0.04 1.99 2.13 2wroG1 GLU 59 HG2 0.02 0.74 0.17 -0.04 2.34 3.23 2wroG1 GLU 59 HG3 0.05 -0.07 -0.20 -0.04 2.34 2.08 2wroG1 LEU 60 H 0.01 0.34 -0.41 -0.55 8.37 7.78 2wroG1 LEU 60 HA 0.04 -0.03 0.55 -0.75 4.35 4.15 2wroG1 LEU 60 HB2 0.01 0.00 0.14 -0.04 1.64 1.76 2wroG1 LEU 60 HB3 -0.00 0.09 0.26 -0.04 1.64 1.94 2wroG1 LEU 60 HG -0.01 -0.09 0.02 -0.04 1.64 1.52 2wroG1 LEU 60 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 2wroG1 LEU 60 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2wroG1 ALA 61 H 0.01 0.11 -1.16 -0.55 8.40 6.81 2wroG1 ALA 61 HA -0.03 0.52 0.75 -0.75 4.34 4.83 2wroG1 ALA 61 HB3 -0.01 0.07 -0.04 -0.04 1.41 1.39 2wroG1 LEU 62 H 0.01 0.35 0.14 -0.55 8.37 8.32 2wroG1 LEU 62 HA 0.00 0.07 0.36 -0.75 4.35 4.03 2wroG1 LEU 62 HB2 0.03 -0.08 0.20 -0.04 1.64 1.74 2wroG1 LEU 62 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 2wroG1 LEU 62 HG 0.01 0.02 0.09 -0.04 1.64 1.72 2wroG1 LEU 62 HD13 0.01 -0.03 0.17 -0.04 0.93 1.05 2wroG1 LEU 62 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 2wroG1 ILE 63 H 0.01 0.15 -0.27 -0.55 8.25 7.59 2wroG1 ILE 63 HA -0.09 0.01 0.32 -0.75 4.18 3.67 2wroG1 ILE 63 HB -0.27 0.03 0.03 -0.04 1.89 1.64 2wroG1 ILE 63 HG12 0.01 0.07 0.01 -0.04 1.49 1.54 2wroG1 ILE 63 HG13 -0.12 -0.97 -0.01 -0.04 1.21 0.07 2wroG1 ILE 63 HG23 0.22 0.02 0.08 -0.04 0.93 1.21 2wroG1 ILE 63 HD13 0.13 0.03 0.02 -0.04 0.88 1.02 2wroG1 THR 64 H -0.22 0.10 -0.10 -0.55 8.28 7.51 2wroG1 THR 64 HA -0.55 0.01 0.28 -0.75 4.39 3.38 2wroG1 THR 64 HB -0.52 -0.06 0.04 -0.04 4.32 3.73 2wroG1 THR 64 HG23 -0.13 -0.02 -0.16 -0.04 1.22 0.87 2wroG1 GLY 65 H -0.07 0.17 -1.56 -0.55 8.43 6.43 2wroG1 GLY 65 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 2wroG1 GLY 65 HA3 -0.01 -0.07 0.37 -0.51 4.01 3.79 2wroG1 GLN 66 H -0.06 0.04 -0.85 -0.55 8.47 7.04 2wroG1 GLN 66 HA -0.02 0.11 0.73 -0.75 4.36 4.43 2wroG1 GLN 66 HB2 -0.02 0.01 -0.07 -0.04 2.15 2.02 2wroG1 GLN 66 HB3 -0.05 0.04 -0.09 -0.04 2.02 1.89 2wroG1 GLN 66 HG2 -0.02 -0.49 0.23 -0.04 2.40 2.09 2wroG1 GLN 66 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.38 2wroG1 GLN 66 HE21 -0.02 0.21 0.04 -0.04 6.97 7.16 2wroG1 GLN 66 HE22 -0.02 -0.09 0.04 -0.04 7.69 7.58 2wroG1 LYS 67 H -0.02 0.14 0.14 -0.55 8.42 8.12 2wroG1 LYS 67 HA -0.02 0.33 1.01 -0.75 4.32 4.89 2wroG1 LYS 67 HB2 -0.01 0.10 -0.06 -0.04 1.87 1.86 2wroG1 LYS 67 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 2wroG1 LYS 67 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 2wroG1 LYS 67 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.35 2wroG1 LYS 67 HD2 -0.01 0.09 -0.34 -0.04 1.69 1.38 2wroG1 LYS 67 HD3 -0.01 -0.44 -0.12 -0.04 1.68 1.07 2wroG1 LYS 67 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2wroG1 LYS 67 HE3 -0.00 0.09 -0.06 -0.04 2.99 2.98 2wroG1 PRO 68 HA -0.02 0.03 0.62 -0.51 4.44 4.56 2wroG1 PRO 68 HB2 -0.01 -0.03 -0.06 -0.04 2.28 2.14 2wroG1 PRO 68 HB3 -0.02 -0.07 -0.20 -0.04 2.02 1.70 2wroG1 PRO 68 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 2wroG1 PRO 68 HG3 -0.03 0.02 0.00 -0.04 2.03 1.99 2wroG1 PRO 68 HD2 -0.01 -0.02 0.08 -0.04 3.68 3.68 2wroG1 PRO 68 HD3 -0.02 0.47 0.32 -0.04 3.65 4.37 2wroG1 ALA 69 H -0.01 0.89 0.49 -0.55 8.40 9.22 2wroG1 ALA 69 HA -0.01 0.15 0.81 -0.75 4.34 4.54 2wroG1 ALA 69 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 2wroG1 VAL 70 H -0.00 0.15 0.10 -0.55 8.24 7.95 2wroG1 VAL 70 HA -0.00 0.15 0.72 -0.75 4.13 4.25 2wroG1 VAL 70 HB -0.00 -0.04 0.23 -0.04 2.12 2.27 2wroG1 VAL 70 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 2wroG1 VAL 70 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 2wroG1 THR 71 H -0.00 0.33 0.05 -0.55 8.28 8.11 2wroG1 THR 71 HA -0.00 0.01 0.46 -0.75 4.39 4.10 2wroG1 THR 71 HB -0.00 0.31 0.15 -0.04 4.32 4.74 2wroG1 THR 71 HG23 -0.00 -0.08 -0.38 -0.04 1.22 0.73 2wroG1 ARG 72 H -0.00 0.19 0.04 -0.55 8.46 8.13 2wroG1 ARG 72 HA 0.00 0.06 0.43 -0.75 4.34 4.08 2wroG1 ARG 72 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 2wroG1 ARG 72 HB3 0.00 -0.17 -0.07 -0.04 1.80 1.52 2wroG1 ARG 72 HG2 0.00 0.26 -0.79 -0.04 1.67 1.10 2wroG1 ARG 72 HG3 0.00 -0.03 -0.23 -0.04 1.67 1.37 2wroG1 ARG 72 HD2 0.00 0.04 -0.03 -0.04 3.22 3.19 2wroG1 ARG 72 HD3 0.00 -0.07 -0.01 -0.04 3.22 3.09 2wroG1 ALA 73 H 0.00 0.12 -0.08 -0.55 8.40 7.90 2wroG1 ALA 73 HA 0.00 0.01 0.24 -0.75 4.34 3.84 2wroG1 ALA 73 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2wroG1 LYS 74 H 0.00 0.08 0.05 -0.55 8.42 8.00 2wroG1 LYS 74 HA 0.00 0.26 0.82 -0.75 4.32 4.65 2wroG1 LYS 74 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 2wroG1 LYS 74 HB3 0.00 -0.08 0.18 -0.04 1.79 1.86 2wroG1 LYS 74 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 2wroG1 LYS 74 HG3 0.00 0.13 -0.12 -0.04 1.46 1.43 2wroG1 LYS 74 HD2 0.00 -0.23 -0.20 -0.04 1.69 1.22 2wroG1 LYS 74 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2wroG1 LYS 74 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2wroG1 LYS 74 HE3 -0.00 0.10 -0.11 -0.04 2.99 2.93 2wroG1 LYS 75 H 0.00 0.07 0.10 -0.55 8.42 8.04 2wroG1 LYS 75 HA 0.00 -0.01 0.34 -0.75 4.32 3.89 2wroG1 LYS 75 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 2wroG1 LYS 75 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 2wroG1 LYS 75 HG2 0.00 0.00 0.09 -0.04 1.46 1.51 2wroG1 LYS 75 HG3 0.00 -0.01 0.09 -0.04 1.46 1.51 2wroG1 LYS 75 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2wroG1 LYS 75 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2wroG1 LYS 75 HE2 0.00 -0.00 0.03 -0.04 2.99 2.97 2wroG1 LYS 75 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2wroG1 SER 76 H 0.01 0.04 0.18 -0.55 8.46 8.14 2wroG1 SER 76 HA 0.01 0.16 0.67 -0.75 4.49 4.58 2wroG1 SER 76 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 2wroG1 SER 76 HB3 0.01 0.04 -0.02 -0.04 3.93 3.91 2wroG1 ILE 77 H 0.02 0.27 0.09 -0.55 8.25 8.07 2wroG1 ILE 77 HA 0.03 0.10 0.75 -0.75 4.18 4.30 2wroG1 ILE 77 HB 0.05 0.84 0.11 -0.04 1.89 2.84 2wroG1 ILE 77 HG12 0.03 0.13 0.09 -0.04 1.49 1.70 2wroG1 ILE 77 HG13 0.04 0.02 -0.08 -0.04 1.21 1.15 2wroG1 ILE 77 HG23 0.10 -0.16 -0.21 -0.04 0.93 0.62 2wroG1 ILE 77 HD13 0.03 -0.02 -0.29 -0.04 0.88 0.55 2wroG1 SER 78 H 0.01 0.30 0.11 -0.55 8.46 8.34 2wroG1 SER 78 HA -0.01 0.16 0.64 -0.75 4.49 4.53 2wroG1 SER 78 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 2wroG1 SER 78 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 2wroG1 ASN 79 H 0.03 0.03 -0.24 -0.55 8.53 7.81 2wroG1 ASN 79 HA -0.03 0.27 0.97 -0.75 4.76 5.22 2wroG1 ASN 79 HB2 0.06 -0.02 0.03 -0.04 2.88 2.91 2wroG1 ASN 79 HB3 0.07 0.04 0.13 -0.04 2.79 2.98 2wroG1 ASN 79 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 2wroG1 ASN 79 HD22 -0.00 0.02 0.08 -0.04 7.74 7.79 2wroG1 PHE 80 H 0.06 0.14 -0.32 -0.55 8.34 7.67 2wroG1 PHE 80 HA -0.00 0.02 0.13 -0.75 4.62 4.01 2wroG1 PHE 80 HB2 -0.00 0.03 -0.33 -0.04 3.15 2.81 2wroG1 PHE 80 HB3 -0.00 -0.02 0.18 -0.04 3.06 3.18 2wroG1 PHE 80 HD2 -0.00 0.02 0.02 -0.04 7.28 7.28 2wroG1 PHE 80 HE2 -0.00 -0.03 0.00 -0.04 7.38 7.31 2wroG1 PHE 80 HZ -0.00 -0.03 0.01 -0.04 7.32 7.26 2wroG1 LYS 81 H -0.00 0.11 0.05 -0.55 8.42 8.03 2wroG1 LYS 81 HA 0.02 -0.01 0.31 -0.75 4.32 3.89 2wroG1 LYS 81 HB2 0.18 0.54 0.27 -0.04 1.87 2.82 2wroG1 LYS 81 HB3 0.07 -0.04 0.25 -0.04 1.79 2.03 2wroG1 LYS 81 HG2 0.07 -0.03 -0.11 -0.04 1.46 1.36 2wroG1 LYS 81 HG3 0.10 0.03 -0.02 -0.04 1.46 1.53 2wroG1 LYS 81 HD2 0.03 0.01 0.08 -0.04 1.69 1.77 2wroG1 LYS 81 HD3 0.02 0.02 0.09 -0.04 1.68 1.77 2wroG1 LYS 81 HE2 0.03 -0.05 0.05 -0.04 2.99 2.98 2wroG1 LYS 81 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 2wroG1 LEU 82 H 0.03 0.08 0.13 -0.55 8.37 8.07 2wroG1 LEU 82 HA 0.01 -0.11 0.41 -0.75 4.35 3.91 2wroG1 LEU 82 HB2 0.03 -0.04 0.14 -0.04 1.64 1.73 2wroG1 LEU 82 HB3 0.02 0.15 0.01 -0.04 1.64 1.77 2wroG1 LEU 82 HG 0.01 -0.09 0.08 -0.04 1.64 1.61 2wroG1 LEU 82 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2wroG1 LEU 82 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2wroG1 ARG 83 H 0.01 0.05 0.12 -0.55 8.46 8.09 2wroG1 ARG 83 HA 0.01 0.07 0.83 -0.75 4.34 4.51 2wroG1 ARG 83 HB2 0.01 0.08 0.08 -0.04 1.90 2.03 2wroG1 ARG 83 HB3 0.01 -0.15 0.23 -0.04 1.80 1.85 2wroG1 ARG 83 HG2 0.01 -0.09 -0.20 -0.04 1.67 1.34 2wroG1 ARG 83 HG3 0.01 0.12 -0.12 -0.04 1.67 1.63 2wroG1 ARG 83 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2wroG1 ARG 83 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 2wroG1 LYS 84 H 0.01 0.02 0.11 -0.55 8.42 8.00 2wroG1 LYS 84 HA 0.00 -0.05 0.27 -0.75 4.32 3.79 2wroG1 LYS 84 HB2 0.00 0.20 -0.25 -0.04 1.87 1.78 2wroG1 LYS 84 HB3 0.00 0.00 0.04 -0.04 1.79 1.79 2wroG1 LYS 84 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 2wroG1 LYS 84 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 2wroG1 LYS 84 HD2 0.00 -0.13 -0.22 -0.04 1.69 1.30 2wroG1 LYS 84 HD3 0.00 0.06 -0.10 -0.04 1.68 1.60 2wroG1 LYS 84 HE2 0.00 0.03 -0.02 -0.04 2.99 2.95 2wroG1 LYS 84 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 2wroG1 GLY 85 H 0.01 0.04 -1.26 -0.55 8.43 6.67 2wroG1 GLY 85 HA2 0.01 -0.19 -0.03 -0.51 4.01 3.28 2wroG1 GLY 85 HA3 0.00 0.34 0.46 -0.51 4.01 4.31 2wroG1 MET 86 H 0.00 0.13 -0.03 -0.55 8.47 8.02 2wroG1 MET 86 HA 0.00 -0.00 0.30 -0.75 4.52 4.07 2wroG1 MET 86 HB2 0.00 -0.05 -0.24 -0.04 2.15 1.82 2wroG1 MET 86 HB3 0.00 0.61 0.26 -0.04 2.03 2.87 2wroG1 MET 86 HG2 0.00 -0.01 -0.09 -0.04 2.63 2.49 2wroG1 MET 86 HG3 0.00 -0.05 0.07 -0.04 2.56 2.53 2wroG1 MET 86 HE3 0.00 -0.02 -0.05 -0.04 2.10 2.00 2wroG1 PRO 87 HA 0.00 0.43 1.49 -0.51 4.44 5.86 2wroG1 PRO 87 HB2 0.01 0.04 0.02 -0.04 2.28 2.31 2wroG1 PRO 87 HB3 0.01 0.06 -0.17 -0.04 2.02 1.87 2wroG1 PRO 87 HG2 0.01 -0.31 0.18 -0.04 2.03 1.86 2wroG1 PRO 87 HG3 0.01 0.05 -0.01 -0.04 2.03 2.03 2wroG1 PRO 87 HD2 0.01 -0.13 -0.19 -0.04 3.68 3.32 2wroG1 PRO 87 HD3 0.01 0.90 -0.73 -0.04 3.65 3.78 2wroG1 ILE 88 H 0.01 0.12 0.15 -0.55 8.25 7.98 2wroG1 ILE 88 HA 0.00 0.47 1.49 -0.75 4.18 5.38 2wroG1 ILE 88 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 2wroG1 ILE 88 HG12 0.01 -0.03 -0.26 -0.04 1.49 1.17 2wroG1 ILE 88 HG13 0.01 -0.18 -0.08 -0.04 1.21 0.91 2wroG1 ILE 88 HG23 0.00 -0.17 -0.08 -0.04 0.93 0.64 2wroG1 ILE 88 HD13 0.00 0.23 -0.14 -0.04 0.88 0.92 2wroG1 GLY 89 H -0.00 0.25 0.02 -0.55 8.43 8.15 2wroG1 GLY 89 HA2 -0.00 -0.07 0.38 -0.51 4.01 3.81 2wroG1 GLY 89 HA3 -0.00 0.06 0.27 -0.51 4.01 3.83 2wroG1 LEU 90 H -0.00 -0.02 0.22 -0.55 8.37 8.02 2wroG1 LEU 90 HA -0.01 0.35 1.36 -0.75 4.35 5.30 2wroG1 LEU 90 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 2wroG1 LEU 90 HB3 -0.00 -0.14 0.16 -0.04 1.64 1.62 2wroG1 LEU 90 HG -0.01 0.04 0.03 -0.04 1.64 1.66 2wroG1 LEU 90 HD13 -0.00 0.02 0.18 -0.04 0.93 1.09 2wroG1 LEU 90 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2wroG1 ARG 91 H -0.01 0.28 0.26 -0.55 8.46 8.44 2wroG1 ARG 91 HA -0.01 0.28 1.02 -0.75 4.34 4.87 2wroG1 ARG 91 HB2 -0.01 0.02 -0.09 -0.04 1.90 1.79 2wroG1 ARG 91 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.77 2wroG1 ARG 91 HG2 -0.01 0.09 -0.11 -0.04 1.67 1.60 2wroG1 ARG 91 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.52 2wroG1 ARG 91 HD2 -0.01 0.00 -1.17 -0.04 3.22 1.99 2wroG1 ARG 91 HD3 -0.01 -0.04 -0.19 -0.04 3.22 2.93 2wroG1 VAL 92 H -0.03 0.56 0.16 -0.55 8.24 8.39 2wroG1 VAL 92 HA -0.03 0.08 0.79 -0.75 4.13 4.22 2wroG1 VAL 92 HB -0.03 -0.05 -0.17 -0.04 2.12 1.83 2wroG1 VAL 92 HG13 -0.07 0.01 0.03 -0.04 0.97 0.89 2wroG1 VAL 92 HG23 -0.05 0.13 -0.55 -0.04 0.95 0.44 2wroG1 THR 93 H -0.02 0.11 0.07 -0.55 8.28 7.89 2wroG1 THR 93 HA -0.03 0.07 0.58 -0.75 4.39 4.26 2wroG1 THR 93 HB -0.01 0.00 0.05 -0.04 4.32 4.32 2wroG1 THR 93 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2wroG1 LEU 94 H -0.02 0.32 0.35 -0.55 8.37 8.47 2wroG1 LEU 94 HA -0.01 0.15 0.83 -0.75 4.35 4.56 2wroG1 LEU 94 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 2wroG1 LEU 94 HB3 -0.01 -0.13 -0.08 -0.04 1.64 1.37 2wroG1 LEU 94 HG -0.06 0.03 -0.93 -0.04 1.64 0.63 2wroG1 LEU 94 HD13 -0.13 -0.05 -0.14 -0.04 0.93 0.57 2wroG1 LEU 94 HD23 -0.06 0.05 -0.04 -0.04 0.89 0.80 2wroG1 ARG 95 H 0.02 0.34 0.14 -0.55 8.46 8.41 2wroG1 ARG 95 HA -0.00 0.08 0.63 -0.75 4.34 4.29 2wroG1 ARG 95 HB2 0.04 0.01 -0.01 -0.04 1.90 1.91 2wroG1 ARG 95 HB3 0.04 0.03 0.12 -0.04 1.80 1.96 2wroG1 ARG 95 HG2 0.00 0.15 0.10 -0.04 1.67 1.88 2wroG1 ARG 95 HG3 0.01 -0.12 -0.66 -0.04 1.67 0.85 2wroG1 ARG 95 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 2wroG1 ARG 95 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 2wroG1 ARG 96 H 0.10 0.26 0.10 -0.55 8.46 8.37 2wroG1 ARG 96 HA 0.63 -0.08 0.39 -0.75 4.34 4.52 2wroG1 ARG 96 HB2 0.31 0.02 0.05 -0.04 1.90 2.24 2wroG1 ARG 96 HB3 0.30 0.10 0.12 -0.04 1.80 2.29 2wroG1 ARG 96 HG2 0.13 -0.03 -0.20 -0.04 1.67 1.53 2wroG1 ARG 96 HG3 0.13 0.01 -0.09 -0.04 1.67 1.68 2wroG1 ARG 96 HD2 0.12 0.02 -0.01 -0.04 3.22 3.30 2wroG1 ARG 96 HD3 0.15 0.04 0.01 -0.04 3.22 3.38 2wroG1 ASP 97 H 0.94 0.12 0.12 -0.55 8.40 9.05 2wroG1 ASP 97 HA 0.18 -0.06 0.41 -0.75 4.63 4.42 2wroG1 ASP 97 HB2 0.11 0.36 0.35 -0.04 2.71 3.49 2wroG1 ASP 97 HB3 0.08 0.05 0.11 -0.04 2.70 2.90 2wroG1 ARG 98 H 0.12 0.61 0.31 -0.55 8.46 8.95 2wroG1 ARG 98 HA 0.08 0.07 0.31 -0.75 4.34 4.06 2wroG1 ARG 98 HB2 0.05 0.05 0.12 -0.04 1.90 2.08 2wroG1 ARG 98 HB3 0.03 0.11 0.10 -0.04 1.80 2.00 2wroG1 ARG 98 HG2 0.06 0.05 0.21 -0.04 1.67 1.95 2wroG1 ARG 98 HG3 0.03 0.03 0.08 -0.04 1.67 1.77 2wroG1 ARG 98 HD2 0.03 0.11 0.01 -0.04 3.22 3.33 2wroG1 ARG 98 HD3 0.06 -0.07 -0.00 -0.04 3.22 3.16 2wroG1 MET 99 H 0.15 0.07 -1.14 -0.55 8.47 7.00 2wroG1 MET 99 HA 0.04 0.18 0.36 -0.75 4.52 4.35 2wroG1 MET 99 HB2 -0.02 0.01 -0.41 -0.04 2.15 1.69 2wroG1 MET 99 HB3 0.02 -0.17 -0.58 -0.04 2.03 1.26 2wroG1 MET 99 HG2 -0.40 0.02 -0.52 -0.04 2.63 1.69 2wroG1 MET 99 HG3 -0.14 0.03 -0.28 -0.04 2.56 2.14 2wroG1 MET 99 HE3 -0.44 -0.03 -0.07 -0.04 2.10 1.51 2wroG1 TRP 100 H 0.37 -0.16 -0.27 -0.55 7.97 7.36 2wroG1 TRP 100 HA 0.01 0.12 0.31 -0.75 4.62 4.31 2wroG1 TRP 100 HB2 0.02 -0.13 0.22 -0.04 3.23 3.30 2wroG1 TRP 100 HB3 0.00 -0.01 -0.05 -0.04 3.23 3.13 2wroG1 TRP 100 HD1 0.02 -0.81 0.25 -0.04 7.22 6.64 2wroG1 TRP 100 HE1 0.02 0.09 0.06 -0.04 10.20 10.33 2wroG1 TRP 100 HE3 -0.06 -0.12 -0.18 -0.04 7.59 7.19 2wroG1 TRP 100 HZ2 -0.07 0.05 0.03 -0.04 7.44 7.41 2wroG1 TRP 100 HZ3 -0.34 0.16 0.02 -0.04 7.13 6.92 2wroG1 TRP 100 HH2 -0.94 0.01 0.05 -0.04 7.19 6.27 2wroG1 ILE 101 H 0.28 0.14 0.08 -0.55 8.25 8.20 2wroG1 ILE 101 HA 0.10 -0.13 0.28 -0.75 4.18 3.68 2wroG1 ILE 101 HB 0.12 0.15 -0.10 -0.04 1.89 2.02 2wroG1 ILE 101 HG12 0.06 -0.10 0.04 -0.04 1.49 1.45 2wroG1 ILE 101 HG13 0.13 -0.11 0.08 -0.04 1.21 1.26 2wroG1 ILE 101 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 2wroG1 ILE 101 HD13 0.05 0.01 -0.13 -0.04 0.88 0.77 2wroG1 PHE 102 H 0.21 0.19 -0.87 -0.55 8.34 7.32 2wroG1 PHE 102 HA -0.06 0.06 0.47 -0.75 4.62 4.34 2wroG1 PHE 102 HB2 -0.06 0.15 0.03 -0.04 3.15 3.24 2wroG1 PHE 102 HB3 -0.03 0.05 0.10 -0.04 3.06 3.14 2wroG1 PHE 102 HD2 -0.13 0.05 -0.14 -0.04 7.28 7.01 2wroG1 PHE 102 HE2 -0.50 -0.03 -0.16 -0.04 7.38 6.65 2wroG1 PHE 102 HZ 0.01 0.00 -0.13 -0.04 7.32 7.16 2wroG1 LEU 103 H 0.15 0.45 0.10 -0.55 8.37 8.53 2wroG1 LEU 103 HA -0.22 -0.02 0.27 -0.75 4.35 3.63 2wroG1 LEU 103 HB2 0.03 0.17 0.15 -0.04 1.64 1.95 2wroG1 LEU 103 HB3 -0.00 -0.03 -0.09 -0.04 1.64 1.48 2wroG1 LEU 103 HG 0.06 -0.02 -0.01 -0.04 1.64 1.63 2wroG1 LEU 103 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 2wroG1 LEU 103 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2wroG1 GLU 104 H -0.04 0.42 -0.99 -0.55 8.60 7.45 2wroG1 GLU 104 HA -0.01 -0.02 0.28 -0.75 4.29 3.78 2wroG1 GLU 104 HB2 0.03 0.02 -0.14 -0.04 2.09 1.96 2wroG1 GLU 104 HB3 -0.05 0.06 0.15 -0.04 1.99 2.11 2wroG1 GLU 104 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 2wroG1 GLU 104 HG3 -0.00 0.07 -0.03 -0.04 2.34 2.34 2wroG1 LYS 105 H -0.19 0.41 0.10 -0.55 8.42 8.19 2wroG1 LYS 105 HA -0.13 0.00 0.47 -0.75 4.32 3.90 2wroG1 LYS 105 HB2 -0.14 -0.09 0.23 -0.04 1.87 1.83 2wroG1 LYS 105 HB3 -0.11 -0.02 0.16 -0.04 1.79 1.78 2wroG1 LYS 105 HG2 -0.22 0.18 0.19 -0.04 1.46 1.57 2wroG1 LYS 105 HG3 -0.48 0.03 -0.09 -0.04 1.46 0.88 2wroG1 LYS 105 HD2 -0.13 -0.09 0.03 -0.04 1.69 1.46 2wroG1 LYS 105 HD3 -0.08 -0.02 0.04 -0.04 1.68 1.58 2wroG1 LYS 105 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.78 2wroG1 LYS 105 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.89 2wroG1 LEU 106 H -0.33 0.41 -1.12 -0.55 8.37 6.79 2wroG1 LEU 106 HA -0.22 0.05 0.69 -0.75 4.35 4.12 2wroG1 LEU 106 HB2 -0.64 -0.05 -0.13 -0.04 1.64 0.78 2wroG1 LEU 106 HB3 -0.32 0.16 0.07 -0.04 1.64 1.52 2wroG1 LEU 106 HG -0.24 0.06 -0.38 -0.04 1.64 1.04 2wroG1 LEU 106 HD13 0.05 -0.02 0.02 -0.04 0.93 0.93 2wroG1 LEU 106 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 2wroG1 LEU 107 H -0.20 0.53 0.08 -0.55 8.37 8.23 2wroG1 LEU 107 HA -0.30 0.12 0.61 -0.75 4.35 4.02 2wroG1 LEU 107 HB2 -0.12 0.01 0.07 -0.04 1.64 1.56 2wroG1 LEU 107 HB3 -0.20 0.16 0.16 -0.04 1.64 1.72 2wroG1 LEU 107 HG -0.15 0.18 0.03 -0.04 1.64 1.66 2wroG1 LEU 107 HD13 0.14 -0.02 -0.22 -0.04 0.93 0.79 2wroG1 LEU 107 HD23 -0.76 -0.04 -0.20 -0.04 0.89 -0.15 2wroG1 ASN 108 H -0.16 -0.03 -0.82 -0.55 8.53 6.97 2wroG1 ASN 108 HA -0.11 0.25 0.90 -0.75 4.76 5.04 2wroG1 ASN 108 HB2 -0.10 -0.09 0.13 -0.04 2.88 2.78 2wroG1 ASN 108 HB3 -0.07 0.01 0.04 -0.04 2.79 2.72 2wroG1 ASN 108 HD21 -0.04 -0.02 -0.03 -0.04 7.03 6.90 2wroG1 ASN 108 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.62 2wroG1 VAL 109 H -0.09 0.17 0.09 -0.55 8.24 7.87 2wroG1 VAL 109 HA -0.07 0.09 0.47 -0.75 4.13 3.87 2wroG1 VAL 109 HB -0.01 0.05 0.13 -0.04 2.12 2.24 2wroG1 VAL 109 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 2wroG1 VAL 109 HG23 -0.04 -0.02 0.09 -0.04 0.95 0.95 2wroG1 ALA 110 H -0.04 0.25 -0.08 -0.55 8.40 7.99 2wroG1 ALA 110 HA -0.03 0.08 0.20 -0.75 4.34 3.84 2wroG1 ALA 110 HB3 0.10 0.01 0.07 -0.04 1.41 1.54 2wroG1 LEU 111 H -0.15 0.43 -1.12 -0.55 8.37 6.99 2wroG1 LEU 111 HA -0.38 0.16 0.82 -0.75 4.35 4.19 2wroG1 LEU 111 HB2 -0.27 0.14 0.09 -0.04 1.64 1.55 2wroG1 LEU 111 HB3 -0.62 -0.10 -0.02 -0.04 1.64 0.87 2wroG1 LEU 111 HG -0.23 -0.11 -0.71 -0.04 1.64 0.55 2wroG1 LEU 111 HD13 -0.24 0.12 0.01 -0.04 0.93 0.79 2wroG1 LEU 111 HD23 -0.39 -0.02 -0.10 -0.04 0.89 0.35 2wroG1 PRO 112 HA -0.05 0.09 0.22 -0.51 4.44 4.19 2wroG1 PRO 112 HB2 -0.03 0.05 -0.06 -0.04 2.28 2.20 2wroG1 PRO 112 HB3 -0.06 0.03 0.05 -0.04 2.02 1.99 2wroG1 PRO 112 HG2 -0.07 0.02 0.05 -0.04 2.03 1.98 2wroG1 PRO 112 HG3 -0.08 0.05 0.06 -0.04 2.03 2.01 2wroG1 PRO 112 HD2 -0.15 0.19 0.18 -0.04 3.68 3.87 2wroG1 PRO 112 HD3 -0.20 0.17 0.16 -0.04 3.65 3.73 2wroG1 ARG 113 H -0.09 0.25 -0.28 -0.55 8.46 7.80 2wroG1 ARG 113 HA -0.04 0.08 0.30 -0.75 4.34 3.92 2wroG1 ARG 113 HB2 -0.06 0.11 -0.01 -0.04 1.90 1.90 2wroG1 ARG 113 HB3 -0.05 -0.05 0.13 -0.04 1.80 1.79 2wroG1 ARG 113 HG2 -0.05 -0.02 0.06 -0.04 1.67 1.62 2wroG1 ARG 113 HG3 -0.04 0.11 0.05 -0.04 1.67 1.74 2wroG1 ARG 113 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.13 2wroG1 ARG 113 HD3 -0.05 -0.03 0.04 -0.04 3.22 3.13 2wroG1 ILE 114 H -0.04 0.37 -1.27 -0.55 8.25 6.77 2wroG1 ILE 114 HA -0.03 0.01 0.53 -0.75 4.18 3.93 2wroG1 ILE 114 HB -0.03 0.14 -0.07 -0.04 1.89 1.88 2wroG1 ILE 114 HG12 0.02 -0.07 0.12 -0.04 1.49 1.52 2wroG1 ILE 114 HG13 -0.03 -0.08 0.03 -0.04 1.21 1.09 2wroG1 ILE 114 HG23 0.15 0.04 0.04 -0.04 0.93 1.12 2wroG1 ILE 114 HD13 0.06 -0.00 0.07 -0.04 0.88 0.96 2wroG1 ARG 115 H -0.01 0.33 -0.87 -0.55 8.46 7.36 2wroG1 ARG 115 HA -0.00 0.02 0.30 -0.75 4.34 3.90 2wroG1 ARG 115 HB2 0.01 0.17 -0.03 -0.04 1.90 2.00 2wroG1 ARG 115 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 2wroG1 ARG 115 HG2 -0.01 0.02 0.00 -0.04 1.67 1.65 2wroG1 ARG 115 HG3 -0.01 -0.02 -0.07 -0.04 1.67 1.53 2wroG1 ARG 115 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2wroG1 ARG 115 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2wroG1 ASP 116 H 0.04 0.10 0.26 -0.55 8.40 8.26 2wroG1 ASP 116 HA 0.04 0.24 1.05 -0.75 4.63 5.21 2wroG1 ASP 116 HB2 0.01 -0.07 -0.02 -0.04 2.71 2.59 2wroG1 ASP 116 HB3 0.01 -0.03 0.11 -0.04 2.70 2.74 2wroG1 PHE 117 H 0.11 0.04 0.10 -0.55 8.34 8.03 2wroG1 PHE 117 HA -0.02 -0.02 0.28 -0.75 4.62 4.11 2wroG1 PHE 117 HB2 -0.03 0.12 -0.21 -0.04 3.15 3.00 2wroG1 PHE 117 HB3 -0.02 0.22 -0.21 -0.04 3.06 3.00 2wroG1 PHE 117 HD2 -0.03 0.11 -0.08 -0.04 7.28 7.23 2wroG1 PHE 117 HE2 -0.05 0.06 -0.13 -0.04 7.38 7.22 2wroG1 PHE 117 HZ -0.08 -0.06 -0.09 -0.04 7.32 7.05 2wroG1 ARG 118 H -3.00 0.07 -0.09 -0.55 8.46 4.89 2wroG1 ARG 118 HA -0.24 0.09 0.33 -0.75 4.34 3.76 2wroG1 ARG 118 HB2 -0.31 -0.13 -0.19 -0.04 1.90 1.24 2wroG1 ARG 118 HB3 -0.21 -0.01 -0.01 -0.04 1.80 1.53 2wroG1 ARG 118 HG2 -0.08 -0.08 0.11 -0.04 1.67 1.58 2wroG1 ARG 118 HG3 -0.10 0.73 0.49 -0.04 1.67 2.75 2wroG1 ARG 118 HD2 -0.09 -0.07 -0.05 -0.04 3.22 2.96 2wroG1 ARG 118 HD3 -0.07 -0.06 0.00 -0.04 3.22 3.05 2wroG1 GLY 119 H -0.80 0.23 -0.04 -0.55 8.43 7.27 2wroG1 GLY 119 HA2 -0.29 0.06 0.23 -0.51 4.01 3.51 2wroG1 GLY 119 HA3 -0.15 0.03 -0.06 -0.51 4.01 3.32 2wroG1 LEU 120 H 0.16 0.28 -0.10 -0.55 8.37 8.16 2wroG1 LEU 120 HA 0.14 0.01 0.47 -0.75 4.35 4.22 2wroG1 LEU 120 HB2 0.22 0.22 0.05 -0.04 1.64 2.09 2wroG1 LEU 120 HB3 0.31 -0.06 0.01 -0.04 1.64 1.85 2wroG1 LEU 120 HG 0.33 -0.05 0.03 -0.04 1.64 1.91 2wroG1 LEU 120 HD13 -0.22 0.02 0.01 -0.04 0.93 0.70 2wroG1 LEU 120 HD23 0.13 -0.00 0.02 -0.04 0.89 1.00 2wroG1 ASN 121 H 0.13 0.11 0.16 -0.55 8.53 8.39 2wroG1 ASN 121 HA 0.07 0.08 0.32 -0.75 4.76 4.47 2wroG1 ASN 121 HB2 -0.00 0.07 0.13 -0.04 2.88 3.03 2wroG1 ASN 121 HB3 -0.04 -0.04 0.09 -0.04 2.79 2.75 2wroG1 ASN 121 HD21 -0.12 0.18 -0.14 -0.04 7.03 6.91 2wroG1 ASN 121 HD22 -0.12 0.05 -0.02 -0.04 7.74 7.61 2wroG1 PRO 122 HA 0.23 0.16 0.44 -0.51 4.44 4.76 2wroG1 PRO 122 HB2 0.03 0.12 0.03 -0.04 2.28 2.41 2wroG1 PRO 122 HB3 0.19 -0.22 0.14 -0.04 2.02 2.09 2wroG1 PRO 122 HG2 0.05 0.12 -0.04 -0.04 2.03 2.11 2wroG1 PRO 122 HG3 0.07 -0.02 -0.04 -0.04 2.03 2.00 2wroG1 PRO 122 HD2 0.07 0.10 0.07 -0.04 3.68 3.87 2wroG1 PRO 122 HD3 0.14 -0.05 -0.08 -0.04 3.65 3.61 2wroG1 ASN 123 H 0.02 0.05 -0.83 -0.55 8.53 7.22 2wroG1 ASN 123 HA 0.10 0.07 0.69 -0.75 4.76 4.87 2wroG1 ASN 123 HB2 0.02 -0.03 0.10 -0.04 2.88 2.92 2wroG1 ASN 123 HB3 0.01 0.08 -0.06 -0.04 2.79 2.78 2wroG1 ASN 123 HD21 -0.01 0.03 -0.05 -0.04 7.03 6.96 2wroG1 ASN 123 HD22 -0.02 0.03 0.05 -0.04 7.74 7.76 2wroG1 SER 124 H -0.25 0.25 -0.04 -0.55 8.46 7.87 2wroG1 SER 124 HA -0.24 0.22 0.67 -0.75 4.49 4.39 2wroG1 SER 124 HB2 -0.62 0.05 0.02 -0.04 3.95 3.36 2wroG1 SER 124 HB3 -1.75 -0.07 -0.02 -0.04 3.93 2.04 2wroG1 PHE 125 H 0.12 -0.04 -0.15 -0.55 8.34 7.72 2wroG1 PHE 125 HA -0.08 0.44 0.36 -0.75 4.62 4.58 2wroG1 PHE 125 HB2 -0.04 -0.16 -0.15 -0.04 3.15 2.76 2wroG1 PHE 125 HB3 -0.02 0.13 -0.32 -0.04 3.06 2.80 2wroG1 PHE 125 HD2 -0.01 -0.05 -0.20 -0.04 7.28 6.98 2wroG1 PHE 125 HE2 0.13 0.05 -0.06 -0.04 7.38 7.46 2wroG1 PHE 125 HZ 0.32 0.10 -0.04 -0.04 7.32 7.66 2wroG1 ASP 126 H 0.19 -0.05 -0.21 -0.55 8.40 7.78 2wroG1 ASP 126 HA 0.04 -0.04 0.18 -0.75 4.63 4.06 2wroG1 ASP 126 HB2 -0.00 0.15 -0.41 -0.04 2.71 2.41 2wroG1 ASP 126 HB3 0.00 -0.02 0.09 -0.04 2.70 2.74 2wroG1 GLY 127 H 0.09 -0.03 -1.28 -0.55 8.43 6.66 2wroG1 GLY 127 HA2 0.00 -0.09 0.23 -0.51 4.01 3.64 2wroG1 GLY 127 HA3 0.01 0.13 0.59 -0.51 4.01 4.23 2wroG1 ARG 128 H 0.01 0.17 0.05 -0.55 8.46 8.15 2wroG1 ARG 128 HA 0.01 -0.05 0.46 -0.75 4.34 4.00 2wroG1 ARG 128 HB2 0.01 0.09 0.21 -0.04 1.90 2.17 2wroG1 ARG 128 HB3 0.01 0.04 0.10 -0.04 1.80 1.91 2wroG1 ARG 128 HG2 0.00 -0.07 0.11 -0.04 1.67 1.68 2wroG1 ARG 128 HG3 -0.00 0.01 0.07 -0.04 1.67 1.71 2wroG1 ARG 128 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 2wroG1 ARG 128 HD3 -0.00 0.01 0.06 -0.04 3.22 3.25 2wroG1 GLY 129 H 0.02 0.04 0.24 -0.55 8.43 8.19 2wroG1 GLY 129 HA2 0.10 -0.24 0.16 -0.51 4.01 3.52 2wroG1 GLY 129 HA3 0.05 0.39 0.37 -0.51 4.01 4.31 2wroG1 ASN 130 H 0.21 -0.15 0.12 -0.55 8.53 8.15 2wroG1 ASN 130 HA 0.25 -0.24 0.49 -0.75 4.76 4.52 2wroG1 ASN 130 HB2 0.07 0.28 0.21 -0.04 2.88 3.40 2wroG1 ASN 130 HB3 0.08 0.12 0.45 -0.04 2.79 3.39 2wroG1 ASN 130 HD21 0.02 0.05 -0.05 -0.04 7.03 7.01 2wroG1 ASN 130 HD22 0.03 0.15 -0.13 -0.04 7.74 7.75 2wroG1 TYR 131 H 0.30 -0.06 0.11 -0.55 8.29 8.08 2wroG1 TYR 131 HA -0.78 -0.04 0.12 -0.75 4.56 3.11 2wroG1 TYR 131 HB2 -0.04 -0.02 0.13 -0.04 3.06 3.09 2wroG1 TYR 131 HB3 -0.03 -0.01 0.07 -0.04 2.98 2.98 2wroG1 TYR 131 HD2 -0.41 -0.12 0.08 -0.04 7.15 6.65 2wroG1 TYR 131 HE2 0.17 0.01 -0.03 -0.04 6.85 6.96 2wroG1 ASN 132 H -0.25 -0.06 0.10 -0.55 8.53 7.77 2wroG1 ASN 132 HA 0.03 0.09 0.48 -0.75 4.76 4.61 2wroG1 ASN 132 HB2 -0.13 0.30 -0.42 -0.04 2.88 2.60 2wroG1 ASN 132 HB3 -0.15 -0.05 0.14 -0.04 2.79 2.70 2wroG1 ASN 132 HD21 -0.01 -0.12 0.05 -0.04 7.03 6.91 2wroG1 ASN 132 HD22 -0.02 0.30 0.13 -0.04 7.74 8.10 2wroG1 LEU 133 H 0.37 0.04 0.22 -0.55 8.37 8.46 2wroG1 LEU 133 HA 0.08 0.14 0.73 -0.75 4.35 4.54 2wroG1 LEU 133 HB2 0.20 -0.03 0.22 -0.04 1.64 1.99 2wroG1 LEU 133 HB3 0.71 -0.04 0.13 -0.04 1.64 2.40 2wroG1 LEU 133 HG 0.24 -0.06 0.07 -0.04 1.64 1.85 2wroG1 LEU 133 HD13 0.09 0.00 -0.31 -0.04 0.93 0.68 2wroG1 LEU 133 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2wroG1 GLY 134 H 0.07 0.26 0.26 -0.55 8.43 8.48 2wroG1 GLY 134 HA2 0.05 0.12 0.43 -0.51 4.01 4.10 2wroG1 GLY 134 HA3 0.03 0.06 0.33 -0.51 4.01 3.91 2wroG1 LEU 135 H 0.00 0.06 0.08 -0.55 8.37 7.97 2wroG1 LEU 135 HA -0.00 0.27 0.92 -0.75 4.35 4.78 2wroG1 LEU 135 HB2 -0.05 0.06 -0.06 -0.04 1.64 1.55 2wroG1 LEU 135 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.53 2wroG1 LEU 135 HG -0.02 -0.03 0.15 -0.04 1.64 1.70 2wroG1 LEU 135 HD13 -0.00 0.10 -0.17 -0.04 0.93 0.82 2wroG1 LEU 135 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 2wroG1 ARG 136 H -0.03 0.07 0.22 -0.55 8.46 8.17 2wroG1 ARG 136 HA -0.02 0.10 0.88 -0.75 4.34 4.54 2wroG1 ARG 136 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.93 2wroG1 ARG 136 HB3 -0.02 0.05 -0.03 -0.04 1.80 1.77 2wroG1 ARG 136 HG2 -0.02 0.01 0.08 -0.04 1.67 1.70 2wroG1 ARG 136 HG3 -0.01 -0.00 -0.07 -0.04 1.67 1.54 2wroG1 ARG 136 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 2wroG1 ARG 136 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 2wroG1 GLU 137 H -0.05 -0.16 0.07 -0.55 8.60 7.91 2wroG1 GLU 137 HA -0.04 0.19 0.47 -0.75 4.29 4.16 2wroG1 GLU 137 HB2 -0.04 -0.04 0.05 -0.04 2.09 2.02 2wroG1 GLU 137 HB3 -0.09 0.05 0.01 -0.04 1.99 1.92 2wroG1 GLU 137 HG2 -0.04 -0.17 0.07 -0.04 2.34 2.15 2wroG1 GLU 137 HG3 -0.03 0.07 -0.02 -0.04 2.34 2.32 2wroG1 GLN 138 H -0.09 0.04 0.05 -0.55 8.47 7.92 2wroG1 GLN 138 HA -0.32 0.09 0.49 -0.75 4.36 3.87 2wroG1 GLN 138 HB2 -0.05 -0.02 0.00 -0.04 2.15 2.04 2wroG1 GLN 138 HB3 -0.07 0.43 0.09 -0.04 2.02 2.42 2wroG1 GLN 138 HG2 -0.04 -0.07 -0.20 -0.04 2.40 2.06 2wroG1 GLN 138 HG3 -0.02 -0.22 0.15 -0.04 2.39 2.27 2wroG1 GLN 138 HE21 0.01 -0.10 -0.05 -0.04 6.97 6.79 2wroG1 GLN 138 HE22 0.01 0.10 0.09 -0.04 7.69 7.85 2wroG1 LEU 139 H -0.02 0.15 0.13 -0.55 8.37 8.08 2wroG1 LEU 139 HA 0.06 0.15 0.23 -0.75 4.35 4.03 2wroG1 LEU 139 HB2 0.11 0.08 0.05 -0.04 1.64 1.84 2wroG1 LEU 139 HB3 0.07 0.08 0.06 -0.04 1.64 1.80 2wroG1 LEU 139 HG 0.03 -0.10 0.09 -0.04 1.64 1.62 2wroG1 LEU 139 HD13 -0.00 -0.04 -0.19 -0.04 0.93 0.66 2wroG1 LEU 139 HD23 0.18 0.02 0.04 -0.04 0.89 1.09 2wroG1 ILE 140 H -0.12 -0.19 -1.12 -0.55 8.25 6.27 2wroG1 ILE 140 HA -0.04 0.04 0.30 -0.75 4.18 3.73 2wroG1 ILE 140 HB -0.08 -0.03 -0.23 -0.04 1.89 1.50 2wroG1 ILE 140 HG12 -0.23 -0.10 -0.15 -0.04 1.49 0.97 2wroG1 ILE 140 HG13 -0.36 0.31 0.00 -0.04 1.21 1.12 2wroG1 ILE 140 HG23 -0.08 -0.00 -0.08 -0.04 0.93 0.72 2wroG1 ILE 140 HD13 -0.36 0.02 -0.21 -0.04 0.88 0.30 2wroG1 PHE 141 H -0.13 0.39 -0.21 -0.55 8.34 7.84 2wroG1 PHE 141 HA -0.00 -0.02 0.22 -0.75 4.62 4.07 2wroG1 PHE 141 HB2 0.05 0.05 -0.21 -0.04 3.15 3.00 2wroG1 PHE 141 HB3 0.06 -0.20 -0.07 -0.04 3.06 2.81 2wroG1 PHE 141 HD2 0.05 -0.01 -0.06 -0.04 7.28 7.22 2wroG1 PHE 141 HE2 0.11 -0.01 -0.06 -0.04 7.38 7.38 2wroG1 PHE 141 HZ 0.32 -0.01 -0.08 -0.04 7.32 7.50 2wroG1 PRO 142 HA 0.05 0.13 0.45 -0.51 4.44 4.57 2wroG1 PRO 142 HB2 0.01 0.00 0.05 -0.04 2.28 2.30 2wroG1 PRO 142 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 2wroG1 PRO 142 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.98 2wroG1 PRO 142 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 2wroG1 PRO 142 HD2 0.06 0.03 0.14 -0.04 3.68 3.87 2wroG1 PRO 142 HD3 0.08 0.13 0.18 -0.04 3.65 4.00 2wroG1 GLU 143 H 0.13 -0.04 -0.45 -0.55 8.60 7.69 2wroG1 GLU 143 HA 0.05 0.14 0.56 -0.75 4.29 4.29 2wroG1 GLU 143 HB2 0.07 -0.11 0.06 -0.04 2.09 2.07 2wroG1 GLU 143 HB3 0.04 0.00 0.02 -0.04 1.99 2.01 2wroG1 GLU 143 HG2 0.01 0.00 -0.18 -0.04 2.34 2.14 2wroG1 GLU 143 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.20 2wroG1 ILE 144 H 0.10 0.04 0.00 -0.55 8.25 7.84 2wroG1 ILE 144 HA 0.08 -0.04 0.37 -0.75 4.18 3.83 2wroG1 ILE 144 HB 0.20 -0.02 0.04 -0.04 1.89 2.07 2wroG1 ILE 144 HG12 0.08 0.13 -0.16 -0.04 1.49 1.50 2wroG1 ILE 144 HG13 0.08 0.01 -0.02 -0.04 1.21 1.24 2wroG1 ILE 144 HG23 0.25 0.01 -0.38 -0.04 0.93 0.77 2wroG1 ILE 144 HD13 0.07 -0.04 -0.20 -0.04 0.88 0.67 2wroG1 THR 145 H 0.05 -0.05 -0.07 -0.55 8.28 7.67 2wroG1 THR 145 HA 0.08 0.15 0.33 -0.75 4.39 4.19 2wroG1 THR 145 HB 0.01 -0.00 -0.02 -0.04 4.32 4.26 2wroG1 THR 145 HG23 -0.01 -0.03 -0.25 -0.04 1.22 0.88 2wroG1 TYR 146 H 0.20 0.12 0.15 -0.55 8.29 8.22 2wroG1 TYR 146 HA 0.01 0.11 0.51 -0.75 4.56 4.43 2wroG1 TYR 146 HB2 0.00 0.05 0.09 -0.04 3.06 3.17 2wroG1 TYR 146 HB3 0.01 0.08 0.20 -0.04 2.98 3.23 2wroG1 TYR 146 HD2 0.00 0.02 -0.03 -0.04 7.15 7.10 2wroG1 TYR 146 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 2wroG1 ASP 147 H -0.94 0.13 0.02 -0.55 8.40 7.06 2wroG1 ASP 147 HA -0.59 0.08 0.36 -0.75 4.63 3.73 2wroG1 ASP 147 HB2 -0.34 0.02 0.20 -0.04 2.71 2.54 2wroG1 ASP 147 HB3 -1.03 0.01 0.12 -0.04 2.70 1.77 2wroG1 MET 148 H -0.12 1.21 -0.95 -0.55 8.47 8.07 2wroG1 MET 148 HA -0.07 0.06 0.47 -0.75 4.52 4.22 2wroG1 MET 148 HB2 -0.06 -0.04 -0.54 -0.04 2.15 1.46 2wroG1 MET 148 HB3 -0.02 0.10 -0.10 -0.04 2.03 1.97 2wroG1 MET 148 HG2 -0.02 -0.05 0.07 -0.04 2.63 2.59 2wroG1 MET 148 HG3 -0.03 0.03 0.04 -0.04 2.56 2.56 2wroG1 MET 148 HE3 -0.02 0.00 -0.04 -0.04 2.10 2.00 2wroG1 VAL 149 H -0.04 0.22 0.06 -0.55 8.24 7.92 2wroG1 VAL 149 HA 0.00 0.08 0.96 -0.75 4.13 4.41 2wroG1 VAL 149 HB 0.01 0.04 0.13 -0.04 2.12 2.26 2wroG1 VAL 149 HG13 0.03 0.01 -0.06 -0.04 0.97 0.90 2wroG1 VAL 149 HG23 0.02 0.00 0.16 -0.04 0.95 1.10 2wroG1 ASP 150 H -0.00 0.12 0.04 -0.55 8.40 8.01 2wroG1 ASP 150 HA -0.01 0.05 0.35 -0.75 4.63 4.27 2wroG1 ASP 150 HB2 0.00 0.03 0.01 -0.04 2.71 2.71 2wroG1 ASP 150 HB3 -0.00 -0.00 0.10 -0.04 2.70 2.75 2wroG1 ALA 151 H 0.00 0.00 -0.31 -0.55 8.40 7.55 2wroG1 ALA 151 HA 0.00 0.21 0.62 -0.75 4.34 4.42 2wroG1 ALA 151 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 2wroG1 LEU 152 H -0.00 0.22 0.06 -0.55 8.37 8.10 2wroG1 LEU 152 HA -0.00 0.04 0.60 -0.75 4.35 4.24 2wroG1 LEU 152 HB2 -0.01 -0.06 0.05 -0.04 1.64 1.58 2wroG1 LEU 152 HB3 0.01 0.14 -0.20 -0.04 1.64 1.55 2wroG1 LEU 152 HG -0.01 0.05 0.03 -0.04 1.64 1.67 2wroG1 LEU 152 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 2wroG1 LEU 152 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 2wroG1 ARG 153 H -0.01 0.19 0.10 -0.55 8.46 8.19 2wroG1 ARG 153 HA -0.02 0.20 0.88 -0.75 4.34 4.64 2wroG1 ARG 153 HB2 -0.01 0.02 0.02 -0.04 1.90 1.88 2wroG1 ARG 153 HB3 -0.01 -0.03 -0.04 -0.04 1.80 1.69 2wroG1 ARG 153 HG2 -0.01 0.07 -0.01 -0.04 1.67 1.68 2wroG1 ARG 153 HG3 -0.00 -0.03 -0.10 -0.04 1.67 1.50 2wroG1 ARG 153 HD2 -0.00 -0.00 -0.15 -0.04 3.22 3.02 2wroG1 ARG 153 HD3 -0.00 -0.15 -0.28 -0.04 3.22 2.75 2wroG1 GLY 154 H -0.02 0.00 0.12 -0.55 8.43 7.98 2wroG1 GLY 154 HA2 -0.05 0.51 0.00 -0.51 4.01 3.97 2wroG1 GLY 154 HA3 -0.03 0.40 -0.09 -0.51 4.01 3.78 2wroG1 MET 155 H -0.01 0.08 0.09 -0.55 8.47 8.08 2wroG1 MET 155 HA 0.00 0.05 0.27 -0.75 4.52 4.09 2wroG1 MET 155 HB2 0.04 -0.04 -0.04 -0.04 2.15 2.06 2wroG1 MET 155 HB3 0.02 0.25 0.03 -0.04 2.03 2.29 2wroG1 MET 155 HG2 -0.04 -0.02 -0.33 -0.04 2.63 2.19 2wroG1 MET 155 HG3 0.05 -0.07 0.03 -0.04 2.56 2.53 2wroG1 MET 155 HE3 -0.02 0.05 -0.07 -0.04 2.10 2.02 2wroG1 ASP 156 H 0.00 0.33 0.16 -0.55 8.40 8.35 2wroG1 ASP 156 HA 0.02 0.02 0.46 -0.75 4.63 4.37 2wroG1 ASP 156 HB2 0.00 0.15 0.28 -0.04 2.71 3.10 2wroG1 ASP 156 HB3 0.01 0.04 0.02 -0.04 2.70 2.72 2wroG1 ILE 157 H 0.05 0.44 0.35 -0.55 8.25 8.54 2wroG1 ILE 157 HA 0.04 0.09 0.93 -0.75 4.18 4.48 2wroG1 ILE 157 HB 0.10 -0.02 0.14 -0.04 1.89 2.06 2wroG1 ILE 157 HG12 0.08 -0.06 -0.11 -0.04 1.49 1.36 2wroG1 ILE 157 HG13 0.08 0.44 0.02 -0.04 1.21 1.71 2wroG1 ILE 157 HG23 0.10 -0.04 -0.18 -0.04 0.93 0.77 2wroG1 ILE 157 HD13 0.21 -0.03 -0.06 -0.04 0.88 0.96 2wroG1 ALA 158 H 0.03 0.46 -0.08 -0.55 8.40 8.27 2wroG1 ALA 158 HA 0.05 0.19 0.70 -0.75 4.34 4.52 2wroG1 ALA 158 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2wroG1 VAL 159 H 0.10 0.21 -0.14 -0.55 8.24 7.85 2wroG1 VAL 159 HA 0.03 0.01 0.52 -0.75 4.13 3.93 2wroG1 VAL 159 HB 0.09 -0.00 -0.01 -0.04 2.12 2.16 2wroG1 VAL 159 HG13 0.18 -0.01 0.01 -0.04 0.97 1.11 2wroG1 VAL 159 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 2wroG1 VAL 160 H -0.01 0.58 0.43 -0.55 8.24 8.70 2wroG1 VAL 160 HA 0.04 0.14 1.04 -0.75 4.13 4.59 2wroG1 VAL 160 HB -0.01 0.02 0.08 -0.04 2.12 2.17 2wroG1 VAL 160 HG13 -0.00 -0.03 -0.07 -0.04 0.97 0.83 2wroG1 VAL 160 HG23 0.02 0.07 -0.23 -0.04 0.95 0.78 2wroG1 THR 161 H 0.02 0.35 0.27 -0.55 8.28 8.37 2wroG1 THR 161 HA -0.04 -0.11 0.88 -0.75 4.39 4.37 2wroG1 THR 161 HB -0.03 -0.06 -0.90 -0.04 4.32 3.29 2wroG1 THR 161 HG23 -0.06 0.03 -0.30 -0.04 1.22 0.85 2wroG1 THR 162 H -0.00 0.38 0.19 -0.55 8.28 8.30 2wroG1 THR 162 HA -0.02 0.18 0.42 -0.75 4.39 4.21 2wroG1 THR 162 HB 0.00 -0.05 0.21 -0.04 4.32 4.44 2wroG1 THR 162 HG23 -0.06 0.05 0.08 -0.04 1.22 1.25 2wroG1 ALA 163 H 0.01 -0.11 -1.62 -0.55 8.40 6.14 2wroG1 ALA 163 HA 0.00 -0.01 0.34 -0.75 4.34 3.91 2wroG1 ALA 163 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 2wroG1 GLU 164 H -0.02 0.22 0.51 -0.55 8.60 8.77 2wroG1 GLU 164 HA -0.02 0.14 0.70 -0.75 4.29 4.36 2wroG1 GLU 164 HB2 -0.04 -0.03 0.15 -0.04 2.09 2.13 2wroG1 GLU 164 HB3 -0.04 -0.03 0.13 -0.04 1.99 2.01 2wroG1 GLU 164 HG2 -0.04 -0.06 0.05 -0.04 2.34 2.25 2wroG1 GLU 164 HG3 -0.03 0.07 -0.08 -0.04 2.34 2.27 2wroG1 THR 165 H -0.06 0.08 0.07 -0.55 8.28 7.82 2wroG1 THR 165 HA -0.07 0.27 0.74 -0.75 4.39 4.58 2wroG1 THR 165 HB -0.11 -0.01 0.03 -0.04 4.32 4.19 2wroG1 THR 165 HG23 -0.06 0.04 -0.12 -0.04 1.22 1.04 2wroG1 ASP 166 H -0.09 0.35 0.04 -0.55 8.40 8.16 2wroG1 ASP 166 HA -0.34 0.02 0.26 -0.75 4.63 3.82 2wroG1 ASP 166 HB2 -0.15 0.04 -0.00 -0.04 2.71 2.55 2wroG1 ASP 166 HB3 -0.11 -0.05 -0.08 -0.04 2.70 2.42 2wroG1 GLU 167 H -0.16 0.19 -0.09 -0.55 8.60 7.99 2wroG1 GLU 167 HA -0.15 0.07 0.30 -0.75 4.29 3.76 2wroG1 GLU 167 HB2 -0.23 0.07 -0.10 -0.04 2.09 1.79 2wroG1 GLU 167 HB3 -0.09 0.07 0.07 -0.04 1.99 2.00 2wroG1 GLU 167 HG2 -0.11 0.10 0.01 -0.04 2.34 2.29 2wroG1 GLU 167 HG3 -0.10 -0.01 0.05 -0.04 2.34 2.24 2wroG1 GLU 168 H -0.21 0.29 -0.74 -0.55 8.60 7.39 2wroG1 GLU 168 HA 0.19 0.11 0.63 -0.75 4.29 4.46 2wroG1 GLU 168 HB2 -0.10 0.12 0.30 -0.04 2.09 2.36 2wroG1 GLU 168 HB3 0.10 -0.01 0.04 -0.04 1.99 2.08 2wroG1 GLU 168 HG2 -1.11 0.06 0.01 -0.04 2.34 1.26 2wroG1 GLU 168 HG3 -0.38 -0.06 0.02 -0.04 2.34 1.88 2wroG1 ALA 169 H -0.18 0.35 0.17 -0.55 8.40 8.19 2wroG1 ALA 169 HA -0.05 -0.04 0.33 -0.75 4.34 3.83 2wroG1 ALA 169 HB3 -0.23 -0.03 0.06 -0.04 1.41 1.16 2wroG1 ARG 170 H -0.36 0.40 -1.10 -0.55 8.46 6.85 2wroG1 ARG 170 HA -0.22 0.04 0.51 -0.75 4.34 3.93 2wroG1 ARG 170 HB2 -0.44 -0.12 -0.19 -0.04 1.90 1.11 2wroG1 ARG 170 HB3 -0.19 0.18 0.01 -0.04 1.80 1.75 2wroG1 ARG 170 HG2 -0.16 -0.01 -0.04 -0.04 1.67 1.42 2wroG1 ARG 170 HG3 -0.12 0.02 -0.25 -0.04 1.67 1.28 2wroG1 ARG 170 HD2 -0.16 -0.08 0.06 -0.04 3.22 2.99 2wroG1 ARG 170 HD3 -0.09 -0.01 0.01 -0.04 3.22 3.08 2wroG1 ALA 171 H 0.02 0.55 0.18 -0.55 8.40 8.61 2wroG1 ALA 171 HA 0.06 -0.03 0.44 -0.75 4.34 4.06 2wroG1 ALA 171 HB3 0.16 0.01 0.19 -0.04 1.41 1.73 2wroG1 LEU 172 H 0.07 0.74 -0.04 -0.55 8.37 8.60 2wroG1 LEU 172 HA 0.05 0.03 0.26 -0.75 4.35 3.93 2wroG1 LEU 172 HB2 0.06 0.04 -0.10 -0.04 1.64 1.60 2wroG1 LEU 172 HB3 -0.02 0.01 -0.10 -0.04 1.64 1.49 2wroG1 LEU 172 HG 0.07 0.06 -0.08 -0.04 1.64 1.64 2wroG1 LEU 172 HD13 0.02 -0.06 -0.22 -0.04 0.93 0.62 2wroG1 LEU 172 HD23 -0.09 0.00 -0.19 -0.04 0.89 0.57 2wroG1 LEU 173 H -0.04 0.19 -0.55 -0.55 8.37 7.42 2wroG1 LEU 173 HA -0.40 0.05 0.40 -0.75 4.35 3.64 2wroG1 LEU 173 HB2 0.04 0.06 0.13 -0.04 1.64 1.83 2wroG1 LEU 173 HB3 -1.51 -0.08 -0.01 -0.04 1.64 0.00 2wroG1 LEU 173 HG -0.05 0.28 0.10 -0.04 1.64 1.92 2wroG1 LEU 173 HD13 0.12 -0.06 0.03 -0.04 0.93 0.97 2wroG1 LEU 173 HD23 -0.65 -0.03 -0.14 -0.04 0.89 0.02 2wroG1 GLU 174 H 0.21 0.89 0.16 -0.55 8.60 9.32 2wroG1 GLU 174 HA 0.69 0.01 0.44 -0.75 4.29 4.68 2wroG1 GLU 174 HB2 0.31 -0.03 0.08 -0.04 2.09 2.41 2wroG1 GLU 174 HB3 0.15 0.00 0.13 -0.04 1.99 2.24 2wroG1 GLU 174 HG2 0.16 0.01 -0.24 -0.04 2.34 2.23 2wroG1 GLU 174 HG3 0.33 -0.03 -0.04 -0.04 2.34 2.56 2wroG1 LEU 175 H 0.10 0.76 -0.10 -0.55 8.37 8.58 2wroG1 LEU 175 HA 0.08 -0.04 0.44 -0.75 4.35 4.08 2wroG1 LEU 175 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 2wroG1 LEU 175 HB3 0.03 -0.09 0.09 -0.04 1.64 1.63 2wroG1 LEU 175 HG 0.04 0.08 0.17 -0.04 1.64 1.89 2wroG1 LEU 175 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.77 2wroG1 LEU 175 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.81 2wroG1 LEU 176 H 0.10 0.47 0.12 -0.55 8.37 8.52 2wroG1 LEU 176 HA 0.09 -0.06 0.40 -0.75 4.35 4.03 2wroG1 LEU 176 HB2 0.02 0.24 -0.32 -0.04 1.64 1.54 2wroG1 LEU 176 HB3 0.15 -0.16 -0.04 -0.04 1.64 1.55 2wroG1 LEU 176 HG 0.09 0.14 0.33 -0.04 1.64 2.16 2wroG1 LEU 176 HD13 -0.04 0.03 -0.00 -0.04 0.93 0.87 2wroG1 LEU 176 HD23 0.12 -0.05 0.05 -0.04 0.89 0.97 2wroG1 GLY 177 H 0.16 0.23 0.28 -0.55 8.43 8.56 2wroG1 GLY 177 HA2 0.03 -0.01 0.30 -0.51 4.01 3.83 2wroG1 GLY 177 HA3 0.05 0.16 0.86 -0.51 4.01 4.57 2wroG1 PHE 178 H 0.21 0.15 0.11 -0.55 8.34 8.26 2wroG1 PHE 178 HA -0.25 0.16 0.71 -0.75 4.62 4.49 2wroG1 PHE 178 HB2 -0.07 -0.03 -0.11 -0.04 3.15 2.91 2wroG1 PHE 178 HB3 -0.35 0.04 -0.01 -0.04 3.06 2.70 2wroG1 PHE 178 HD2 -0.31 -0.03 -0.14 -0.04 7.28 6.76 2wroG1 PHE 178 HE2 -0.28 -0.03 -0.08 -0.04 7.38 6.94 2wroG1 PHE 178 HZ -0.13 -0.06 -0.08 -0.04 7.32 7.01 2wroG1 PRO 179 HA -0.17 0.04 0.37 -0.51 4.44 4.18 2wroG1 PRO 179 HB2 0.54 -0.25 0.05 -0.04 2.28 2.57 2wroG1 PRO 179 HB3 0.31 0.12 0.09 -0.04 2.02 2.50 2wroG1 PRO 179 HG2 -0.15 0.03 0.06 -0.04 2.03 1.93 2wroG1 PRO 179 HG3 -0.05 0.09 0.07 -0.04 2.03 2.09 2wroG1 PRO 179 HD2 -0.20 -0.01 0.23 -0.04 3.68 3.65 2wroG1 PRO 179 HD3 -0.22 0.68 0.43 -0.04 3.65 4.51 2wroG1 PHE 180 H 0.06 0.23 0.20 -0.55 8.34 8.28 2wroG1 PHE 180 HA 0.11 0.23 0.88 -0.75 4.62 5.09 2wroG1 PHE 180 HB2 0.09 -0.01 0.09 -0.04 3.15 3.29 2wroG1 PHE 180 HB3 0.10 -0.13 0.05 -0.04 3.06 3.04 2wroG1 PHE 180 HD2 0.17 0.02 0.02 -0.04 7.28 7.45 2wroG1 PHE 180 HE2 0.27 -0.16 0.01 -0.04 7.38 7.46 2wroG1 PHE 180 HZ 0.19 -0.16 -0.04 -0.04 7.32 7.27 2wroG1 ARG 181 H 0.18 0.28 -0.06 -0.55 8.46 8.31 2wroG1 ARG 181 HA -0.00 0.12 0.31 -0.75 4.34 4.01 2wroG1 ARG 181 HB2 -0.01 0.18 -0.02 -0.04 1.90 2.00 2wroG1 ARG 181 HB3 0.05 -0.04 -0.00 -0.04 1.80 1.77 2wroG1 ARG 181 HG2 -0.00 -0.02 -0.14 -0.04 1.67 1.47 2wroG1 ARG 181 HG3 -0.04 0.01 0.00 -0.04 1.67 1.59 2wroG1 ARG 181 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.10 2wroG1 ARG 181 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.12 2wroG1 LYS 182 H 0.12 0.03 -0.26 -0.55 8.42 7.76 2wroG1 LYS 182 HA 0.04 0.02 0.10 -0.75 4.32 3.74 2wroG1 LYS 182 HB2 0.06 0.21 -0.36 -0.04 1.87 1.74 2wroG1 LYS 182 HB3 0.04 -0.01 0.07 -0.04 1.79 1.84 2wroG1 LYS 182 HG2 0.06 0.01 -0.05 -0.04 1.46 1.44 2wroG1 LYS 182 HG3 0.05 -0.03 -0.03 -0.04 1.46 1.41 2wroG1 LYS 182 HD2 0.17 -0.17 -0.22 -0.04 1.69 1.44 2wroG1 LYS 182 HD3 0.15 0.25 -0.18 -0.04 1.68 1.86 2wroG1 LYS 182 HE2 0.12 0.00 -0.03 -0.04 2.99 3.05 2wroG1 LYS 182 HE3 0.09 -0.03 -0.02 -0.04 2.99 2.99