============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 9 1.000 81.233 167.839-128.250 -99.200 -91.000 HIS 13 0.900 72.392 173.419-129.803 -99.200 -91.000 PHE 28 1.000 94.414 159.046-146.989 -99.200 -91.000 PHE 31 1.000 89.562 151.618-159.195 -99.200 -91.000 TRP 64 1.040 91.902 153.014-147.529 -99.200 -91.000 TRP6 64 1.020 93.531 153.981-146.114 -99.200 -91.000 PHE 68 1.000 82.177 160.959-140.129 -99.200 -91.000 TYR 91 0.840 72.281 159.376-140.844 -99.200 -91.000 TRP 92 1.040 72.737 165.856-148.098 -99.200 -91.000 TRP6 92 1.020 71.144 167.476-148.752 -99.200 -91.000 TYR 103 0.840 88.140 148.807-152.963 -99.200 -91.000 PHE 117 1.000 76.681 151.177-160.376 -99.200 -91.000 PHE 130 1.000 98.752 157.189-154.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vs8M1 MET 1 HA -0.00 -0.10 0.20 -0.75 4.52 3.87 1vs8M1 MET 1 HB2 0.01 -0.05 0.06 -0.04 2.15 2.12 1vs8M1 MET 1 HB3 0.01 0.00 0.09 -0.04 2.03 2.09 1vs8M1 MET 1 HG2 0.01 -0.03 0.01 -0.04 2.63 2.57 1vs8M1 MET 1 HG3 0.02 -0.04 -0.01 -0.04 2.56 2.48 1vs8M1 MET 1 HE3 0.00 -0.03 -0.01 -0.04 2.10 2.02 1vs8M1 LEU 2 H -0.01 0.03 0.05 -0.55 8.37 7.89 1vs8M1 LEU 2 HA -0.02 0.08 0.32 -0.75 4.35 3.98 1vs8M1 LEU 2 HB2 -0.04 -0.07 -0.02 -0.04 1.64 1.46 1vs8M1 LEU 2 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.59 1vs8M1 LEU 2 HG -0.02 0.03 0.04 -0.04 1.64 1.64 1vs8M1 LEU 2 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.89 1vs8M1 LEU 2 HD23 -0.03 0.00 0.03 -0.04 0.89 0.85 1vs8M1 GLN 3 H -0.05 0.16 -0.03 -0.55 8.47 8.01 1vs8M1 GLN 3 HA -0.11 -0.00 0.39 -0.75 4.36 3.88 1vs8M1 GLN 3 HB2 0.00 0.01 -0.06 -0.04 2.15 2.06 1vs8M1 GLN 3 HB3 0.00 -0.02 -0.13 -0.04 2.02 1.83 1vs8M1 GLN 3 HG2 0.03 0.29 -0.29 -0.04 2.40 2.39 1vs8M1 GLN 3 HG3 0.07 -0.10 -0.07 -0.04 2.39 2.25 1vs8M1 GLN 3 HE21 -0.02 -0.17 -0.09 -0.04 6.97 6.65 1vs8M1 GLN 3 HE22 0.05 -0.02 -0.13 -0.04 7.69 7.54 1vs8M1 PRO 4 HA -0.23 0.10 0.42 -0.51 4.44 4.23 1vs8M1 PRO 4 HB2 -0.69 -0.20 0.18 -0.04 2.28 1.53 1vs8M1 PRO 4 HB3 -0.67 0.11 0.07 -0.04 2.02 1.50 1vs8M1 PRO 4 HG2 -0.31 -0.06 0.06 -0.04 2.03 1.69 1vs8M1 PRO 4 HG3 -0.21 0.09 -0.01 -0.04 2.03 1.85 1vs8M1 PRO 4 HD2 -0.42 -0.04 0.06 -0.04 3.68 3.24 1vs8M1 PRO 4 HD3 -0.20 0.15 -0.05 -0.04 3.65 3.51 1vs8M1 LYS 5 H -0.50 -0.10 -0.05 -0.55 8.42 7.22 1vs8M1 LYS 5 HA 0.17 0.20 0.26 -0.75 4.32 4.19 1vs8M1 LYS 5 HB2 -0.18 -0.14 0.02 -0.04 1.87 1.53 1vs8M1 LYS 5 HB3 0.06 -0.19 0.12 -0.04 1.79 1.74 1vs8M1 LYS 5 HG2 0.52 0.13 0.03 -0.04 1.46 2.10 1vs8M1 LYS 5 HG3 0.16 0.36 -0.31 -0.04 1.46 1.63 1vs8M1 LYS 5 HD2 0.16 0.06 0.08 -0.04 1.69 1.94 1vs8M1 LYS 5 HD3 0.15 -0.21 0.08 -0.04 1.68 1.66 1vs8M1 LYS 5 HE2 0.12 -0.04 0.04 -0.04 2.99 3.07 1vs8M1 LYS 5 HE3 0.14 0.02 0.22 -0.04 2.99 3.33 1vs8M1 ARG 6 H 0.12 -0.01 0.07 -0.55 8.46 8.09 1vs8M1 ARG 6 HA 0.09 0.01 0.31 -0.75 4.34 4.00 1vs8M1 ARG 6 HB2 0.07 0.22 -0.37 -0.04 1.90 1.77 1vs8M1 ARG 6 HB3 0.06 -0.25 0.29 -0.04 1.80 1.87 1vs8M1 ARG 6 HG2 0.08 0.04 -0.01 -0.04 1.67 1.74 1vs8M1 ARG 6 HG3 0.08 -0.01 0.06 -0.04 1.67 1.76 1vs8M1 ARG 6 HD2 0.16 -0.12 -0.05 -0.04 3.22 3.17 1vs8M1 ARG 6 HD3 0.21 0.02 -0.16 -0.04 3.22 3.24 1vs8M1 THR 7 H 0.06 0.07 0.16 -0.55 8.28 8.02 1vs8M1 THR 7 HA 0.03 -0.06 0.32 -0.75 4.39 3.92 1vs8M1 THR 7 HB 0.04 -0.11 0.18 -0.04 4.32 4.39 1vs8M1 THR 7 HG23 0.06 0.06 0.02 -0.04 1.22 1.33 1vs8M1 LYS 8 H 0.04 0.08 -0.66 -0.55 8.42 7.32 1vs8M1 LYS 8 HA -0.19 0.08 0.68 -0.75 4.32 4.14 1vs8M1 LYS 8 HB2 -0.06 0.08 -0.03 -0.04 1.87 1.82 1vs8M1 LYS 8 HB3 0.03 -0.08 -0.06 -0.04 1.79 1.64 1vs8M1 LYS 8 HG2 -0.15 0.10 0.02 -0.04 1.46 1.40 1vs8M1 LYS 8 HG3 -0.23 -0.07 0.06 -0.04 1.46 1.18 1vs8M1 LYS 8 HD2 0.05 -0.06 0.00 -0.04 1.69 1.65 1vs8M1 LYS 8 HD3 0.10 -0.09 -0.06 -0.04 1.68 1.59 1vs8M1 LYS 8 HE2 0.32 0.13 0.08 -0.04 2.99 3.47 1vs8M1 LYS 8 HE3 0.14 -0.12 0.01 -0.04 2.99 2.98 1vs8M1 PHE 9 H -0.63 0.11 0.12 -0.55 8.34 7.39 1vs8M1 PHE 9 HA 0.03 0.10 0.53 -0.75 4.62 4.53 1vs8M1 PHE 9 HB2 0.03 -0.05 0.11 -0.04 3.15 3.20 1vs8M1 PHE 9 HB3 0.02 0.06 0.11 -0.04 3.06 3.21 1vs8M1 PHE 9 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.17 1vs8M1 PHE 9 HE2 0.01 0.05 -0.04 -0.04 7.38 7.37 1vs8M1 PHE 9 HZ 0.01 0.03 -0.01 -0.04 7.32 7.30 1vs8M1 ARG 10 H 0.19 0.12 0.14 -0.55 8.46 8.35 1vs8M1 ARG 10 HA 0.17 0.20 0.52 -0.75 4.34 4.47 1vs8M1 ARG 10 HB2 0.07 -0.01 0.21 -0.04 1.90 2.13 1vs8M1 ARG 10 HB3 0.08 0.03 0.13 -0.04 1.80 2.00 1vs8M1 ARG 10 HG2 0.10 -0.03 0.15 -0.04 1.67 1.85 1vs8M1 ARG 10 HG3 0.06 -0.01 0.03 -0.04 1.67 1.71 1vs8M1 ARG 10 HD2 0.03 0.00 0.04 -0.04 3.22 3.24 1vs8M1 ARG 10 HD3 0.04 0.02 0.05 -0.04 3.22 3.29 1vs8M1 LYS 11 H 0.37 0.05 -0.77 -0.55 8.42 7.51 1vs8M1 LYS 11 HA 0.07 0.12 0.58 -0.75 4.32 4.34 1vs8M1 LYS 11 HB2 -0.49 0.06 -0.05 -0.04 1.87 1.35 1vs8M1 LYS 11 HB3 -0.26 -0.02 0.09 -0.04 1.79 1.55 1vs8M1 LYS 11 HG2 -0.76 -0.11 -0.06 -0.04 1.46 0.49 1vs8M1 LYS 11 HG3 -0.99 0.04 -0.01 -0.04 1.46 0.46 1vs8M1 LYS 11 HD2 -0.17 0.04 -0.03 -0.04 1.69 1.49 1vs8M1 LYS 11 HD3 -0.08 -0.01 -0.26 -0.04 1.68 1.29 1vs8M1 LYS 11 HE2 -0.22 0.03 -0.02 -0.04 2.99 2.74 1vs8M1 LYS 11 HE3 -0.08 0.03 -0.04 -0.04 2.99 2.86 1vs8M1 MET 12 H -0.09 0.11 0.09 -0.55 8.47 8.03 1vs8M1 MET 12 HA -0.09 -0.02 0.37 -0.75 4.52 4.02 1vs8M1 MET 12 HB2 0.14 0.34 0.37 -0.04 2.15 2.96 1vs8M1 MET 12 HB3 0.06 -0.01 0.07 -0.04 2.03 2.11 1vs8M1 MET 12 HG2 0.27 -0.07 -0.49 -0.04 2.63 2.29 1vs8M1 MET 12 HG3 0.15 0.02 -0.07 -0.04 2.56 2.62 1vs8M1 MET 12 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 1vs8M1 HIS 13 H 0.27 0.23 -0.89 -0.55 8.41 7.48 1vs8M1 HIS 13 HA 0.05 0.03 0.22 -0.75 4.63 4.17 1vs8M1 HIS 13 HB2 0.03 0.28 0.13 -0.04 3.26 3.66 1vs8M1 HIS 13 HB3 0.03 -0.12 0.22 -0.04 3.20 3.28 1vs8M1 HIS 13 HD2 0.02 0.09 -0.07 -0.04 6.97 6.97 1vs8M1 HIS 13 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1vs8M1 LYS 14 H 0.14 0.18 0.19 -0.55 8.42 8.38 1vs8M1 LYS 14 HA 0.09 0.21 0.85 -0.75 4.32 4.72 1vs8M1 LYS 14 HB2 0.07 0.04 -0.02 -0.04 1.87 1.91 1vs8M1 LYS 14 HB3 0.08 0.03 0.07 -0.04 1.79 1.93 1vs8M1 LYS 14 HG2 0.04 0.00 0.06 -0.04 1.46 1.52 1vs8M1 LYS 14 HG3 0.04 -0.00 -0.08 -0.04 1.46 1.38 1vs8M1 LYS 14 HD2 0.06 -0.01 -0.10 -0.04 1.69 1.60 1vs8M1 LYS 14 HD3 0.09 -0.02 -0.54 -0.04 1.68 1.18 1vs8M1 LYS 14 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1vs8M1 LYS 14 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 1vs8M1 GLY 15 H 0.06 0.36 0.24 -0.55 8.43 8.54 1vs8M1 GLY 15 HA2 0.05 0.06 0.35 -0.51 4.01 3.95 1vs8M1 GLY 15 HA3 0.05 0.02 0.50 -0.51 4.01 4.07 1vs8M1 ARG 16 H 0.03 0.05 0.13 -0.55 8.46 8.12 1vs8M1 ARG 16 HA 0.02 0.00 0.35 -0.75 4.34 3.96 1vs8M1 ARG 16 HB2 0.00 -0.13 0.12 -0.04 1.90 1.85 1vs8M1 ARG 16 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 1vs8M1 ARG 16 HG2 0.03 -0.06 -0.36 -0.04 1.67 1.24 1vs8M1 ARG 16 HG3 0.03 0.63 -0.50 -0.04 1.67 1.79 1vs8M1 ARG 16 HD2 -0.01 -0.08 -0.05 -0.04 3.22 3.04 1vs8M1 ARG 16 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1vs8M1 ASN 17 H 0.00 0.04 -0.01 -0.55 8.53 8.01 1vs8M1 ASN 17 HA -0.03 0.07 0.45 -0.75 4.76 4.50 1vs8M1 ASN 17 HB2 0.07 -0.00 0.15 -0.04 2.88 3.06 1vs8M1 ASN 17 HB3 0.07 0.37 0.32 -0.04 2.79 3.51 1vs8M1 ASN 17 HD21 0.04 -0.05 0.02 -0.04 7.03 7.00 1vs8M1 ASN 17 HD22 0.07 0.03 0.02 -0.04 7.74 7.82 1vs8M1 ARG 18 H -0.08 0.00 0.16 -0.55 8.46 7.99 1vs8M1 ARG 18 HA -0.03 0.17 0.89 -0.75 4.34 4.62 1vs8M1 ARG 18 HB2 -0.04 -0.14 0.19 -0.04 1.90 1.87 1vs8M1 ARG 18 HB3 -0.03 -0.05 0.07 -0.04 1.80 1.75 1vs8M1 ARG 18 HG2 -0.10 0.31 -0.06 -0.04 1.67 1.78 1vs8M1 ARG 18 HG3 -0.05 -0.03 0.01 -0.04 1.67 1.56 1vs8M1 ARG 18 HD2 -0.05 -0.08 0.06 -0.04 3.22 3.11 1vs8M1 ARG 18 HD3 -0.10 0.00 0.18 -0.04 3.22 3.26 1vs8M1 GLY 19 H -0.04 0.04 0.11 -0.55 8.43 7.99 1vs8M1 GLY 19 HA2 -0.06 0.18 0.71 -0.51 4.01 4.33 1vs8M1 GLY 19 HA3 -0.03 -0.01 0.43 -0.51 4.01 3.88 1vs8M1 LEU 20 H -0.03 0.19 0.20 -0.55 8.37 8.17 1vs8M1 LEU 20 HA -0.06 0.18 0.65 -0.75 4.35 4.36 1vs8M1 LEU 20 HB2 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1vs8M1 LEU 20 HB3 -0.04 -0.12 0.09 -0.04 1.64 1.53 1vs8M1 LEU 20 HG -0.14 0.22 -0.08 -0.04 1.64 1.61 1vs8M1 LEU 20 HD13 -0.13 -0.11 -0.30 -0.04 0.93 0.35 1vs8M1 LEU 20 HD23 -0.09 -0.06 -0.13 -0.04 0.89 0.57 1vs8M1 ALA 21 H -0.03 0.18 0.00 -0.55 8.40 8.01 1vs8M1 ALA 21 HA -0.01 0.14 0.71 -0.75 4.34 4.43 1vs8M1 ALA 21 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1vs8M1 GLN 22 H -0.01 0.15 0.16 -0.55 8.47 8.22 1vs8M1 GLN 22 HA -0.01 0.17 0.87 -0.75 4.36 4.65 1vs8M1 GLN 22 HB2 -0.01 0.16 0.08 -0.04 2.15 2.34 1vs8M1 GLN 22 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1vs8M1 GLN 22 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.36 1vs8M1 GLN 22 HG3 -0.01 -0.03 0.13 -0.04 2.39 2.43 1vs8M1 GLN 22 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1vs8M1 GLN 22 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1vs8M1 GLY 23 H -0.01 0.12 0.12 -0.55 8.43 8.11 1vs8M1 GLY 23 HA2 -0.01 0.18 0.69 -0.51 4.01 4.36 1vs8M1 GLY 23 HA3 -0.01 -0.09 0.23 -0.51 4.01 3.63 1vs8M1 THR 24 H -0.01 0.08 -0.07 -0.55 8.28 7.74 1vs8M1 THR 24 HA -0.02 0.16 0.81 -0.75 4.39 4.58 1vs8M1 THR 24 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 1vs8M1 THR 24 HG23 -0.03 0.03 -0.06 -0.04 1.22 1.11 1vs8M1 ASP 25 H -0.03 0.14 0.07 -0.55 8.40 8.04 1vs8M1 ASP 25 HA -0.03 -0.15 0.55 -0.75 4.63 4.24 1vs8M1 ASP 25 HB2 -0.03 0.02 0.14 -0.04 2.71 2.80 1vs8M1 ASP 25 HB3 -0.04 0.03 0.12 -0.04 2.70 2.77 1vs8M1 VAL 26 H -0.07 -0.01 0.20 -0.55 8.24 7.81 1vs8M1 VAL 26 HA -0.16 0.29 0.86 -0.75 4.13 4.37 1vs8M1 VAL 26 HB -0.15 -0.12 0.01 -0.04 2.12 1.82 1vs8M1 VAL 26 HG13 -0.32 -0.01 0.07 -0.04 0.97 0.66 1vs8M1 VAL 26 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 1vs8M1 SER 27 H -0.49 0.25 0.02 -0.55 8.46 7.70 1vs8M1 SER 27 HA -0.25 -0.11 0.40 -0.75 4.49 3.78 1vs8M1 SER 27 HB2 -0.34 0.00 0.00 -0.04 3.95 3.57 1vs8M1 SER 27 HB3 -0.06 0.22 0.05 -0.04 3.93 4.09 1vs8M1 PHE 28 H -0.37 -0.17 0.14 -0.55 8.34 7.39 1vs8M1 PHE 28 HA -0.66 0.22 0.68 -0.75 4.62 4.11 1vs8M1 PHE 28 HB2 -0.69 -0.16 -0.15 -0.04 3.15 2.11 1vs8M1 PHE 28 HB3 -1.87 0.06 -0.10 -0.04 3.06 1.11 1vs8M1 PHE 28 HD2 -0.32 -0.05 0.03 -0.04 7.28 6.90 1vs8M1 PHE 28 HE2 -0.06 0.02 0.01 -0.04 7.38 7.30 1vs8M1 PHE 28 HZ -0.03 0.01 0.01 -0.04 7.32 7.27 1vs8M1 GLY 29 H -0.32 -0.22 0.12 -0.55 8.43 7.46 1vs8M1 GLY 29 HA2 -0.16 0.35 0.98 -0.51 4.01 4.67 1vs8M1 GLY 29 HA3 -0.13 -0.12 0.46 -0.51 4.01 3.71 1vs8M1 SER 30 H 0.20 0.93 0.48 -0.55 8.46 9.53 1vs8M1 SER 30 HA 0.23 0.19 0.89 -0.75 4.49 5.04 1vs8M1 SER 30 HB2 0.21 0.03 0.08 -0.04 3.95 4.22 1vs8M1 SER 30 HB3 0.16 -0.05 0.20 -0.04 3.93 4.20 1vs8M1 PHE 31 H 0.27 0.00 0.09 -0.55 8.34 8.14 1vs8M1 PHE 31 HA 0.09 0.04 0.49 -0.75 4.62 4.48 1vs8M1 PHE 31 HB2 0.05 0.13 -0.23 -0.04 3.15 3.07 1vs8M1 PHE 31 HB3 0.10 -0.03 -0.13 -0.04 3.06 2.96 1vs8M1 PHE 31 HD2 0.07 -0.09 -0.24 -0.04 7.28 6.99 1vs8M1 PHE 31 HE2 0.02 0.00 0.05 -0.04 7.38 7.40 1vs8M1 PHE 31 HZ -0.00 0.13 0.15 -0.04 7.32 7.56 1vs8M1 GLY 32 H -0.35 0.29 -0.00 -0.55 8.43 7.82 1vs8M1 GLY 32 HA2 0.24 0.03 0.90 -0.51 4.01 4.67 1vs8M1 GLY 32 HA3 0.03 -0.06 0.19 -0.51 4.01 3.67 1vs8M1 LEU 33 H 0.14 -0.05 -0.04 -0.55 8.37 7.88 1vs8M1 LEU 33 HA 0.15 0.37 0.79 -0.75 4.35 4.91 1vs8M1 LEU 33 HB2 0.24 -0.08 -0.08 -0.04 1.64 1.69 1vs8M1 LEU 33 HB3 0.14 0.01 0.02 -0.04 1.64 1.77 1vs8M1 LEU 33 HG 0.22 0.03 -0.11 -0.04 1.64 1.73 1vs8M1 LEU 33 HD13 0.18 0.03 -0.06 -0.04 0.93 1.04 1vs8M1 LEU 33 HD23 0.10 0.03 -0.23 -0.04 0.89 0.75 1vs8M1 LYS 34 H 0.02 0.24 -0.08 -0.55 8.42 8.05 1vs8M1 LYS 34 HA 0.03 0.03 0.57 -0.75 4.32 4.19 1vs8M1 LYS 34 HB2 -0.02 -0.14 -0.07 -0.04 1.87 1.60 1vs8M1 LYS 34 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 1vs8M1 LYS 34 HG2 -0.00 0.07 -0.21 -0.04 1.46 1.28 1vs8M1 LYS 34 HG3 0.00 0.02 -0.22 -0.04 1.46 1.22 1vs8M1 LYS 34 HD2 -0.01 0.11 0.03 -0.04 1.69 1.77 1vs8M1 LYS 34 HD3 -0.02 -0.18 -0.02 -0.04 1.68 1.42 1vs8M1 LYS 34 HE2 -0.04 -0.07 -0.03 -0.04 2.99 2.80 1vs8M1 LYS 34 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1vs8M1 ALA 35 H 0.03 0.18 -0.11 -0.55 8.40 7.96 1vs8M1 ALA 35 HA 0.04 0.24 0.80 -0.75 4.34 4.67 1vs8M1 ALA 35 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.30 1vs8M1 VAL 36 H 0.04 0.77 0.29 -0.55 8.24 8.78 1vs8M1 VAL 36 HA 0.02 0.03 0.96 -0.75 4.13 4.38 1vs8M1 VAL 36 HB 0.01 -0.03 -0.09 -0.04 2.12 1.97 1vs8M1 VAL 36 HG13 0.02 0.00 -0.07 -0.04 0.97 0.88 1vs8M1 VAL 36 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 1vs8M1 GLY 37 H 0.02 0.03 0.05 -0.55 8.43 7.98 1vs8M1 GLY 37 HA2 0.02 -0.11 0.42 -0.51 4.01 3.83 1vs8M1 GLY 37 HA3 0.03 0.12 0.60 -0.51 4.01 4.25 1vs8M1 ARG 38 H 0.03 0.01 0.14 -0.55 8.46 8.10 1vs8M1 ARG 38 HA 0.05 0.14 0.37 -0.75 4.34 4.14 1vs8M1 ARG 38 HB2 0.02 -0.04 0.15 -0.04 1.90 2.00 1vs8M1 ARG 38 HB3 0.05 -0.04 0.07 -0.04 1.80 1.85 1vs8M1 ARG 38 HG2 0.03 0.18 0.13 -0.04 1.67 1.96 1vs8M1 ARG 38 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.57 1vs8M1 ARG 38 HD2 0.12 -0.05 -0.30 -0.04 3.22 2.95 1vs8M1 ARG 38 HD3 0.20 0.06 -0.16 -0.04 3.22 3.28 1vs8M1 GLY 39 H 0.13 0.24 0.20 -0.55 8.43 8.46 1vs8M1 GLY 39 HA2 0.14 0.20 0.61 -0.51 4.01 4.45 1vs8M1 GLY 39 HA3 0.13 0.01 0.26 -0.51 4.01 3.90 1vs8M1 ARG 40 H 0.12 0.24 0.04 -0.55 8.46 8.31 1vs8M1 ARG 40 HA 0.70 0.16 0.86 -0.75 4.34 5.30 1vs8M1 ARG 40 HB2 -0.12 0.02 0.24 -0.04 1.90 2.00 1vs8M1 ARG 40 HB3 -0.60 0.04 0.14 -0.04 1.80 1.33 1vs8M1 ARG 40 HG2 0.21 0.05 -0.12 -0.04 1.67 1.76 1vs8M1 ARG 40 HG3 0.05 0.01 -0.02 -0.04 1.67 1.67 1vs8M1 ARG 40 HD2 -0.54 0.01 0.01 -0.04 3.22 2.66 1vs8M1 ARG 40 HD3 -0.10 0.03 -0.02 -0.04 3.22 3.09 1vs8M1 LEU 41 H 0.46 0.19 -0.11 -0.55 8.37 8.37 1vs8M1 LEU 41 HA 0.09 0.11 0.61 -0.75 4.35 4.40 1vs8M1 LEU 41 HB2 0.17 0.00 0.03 -0.04 1.64 1.80 1vs8M1 LEU 41 HB3 0.19 -0.10 0.12 -0.04 1.64 1.81 1vs8M1 LEU 41 HG 0.06 0.02 -0.17 -0.04 1.64 1.51 1vs8M1 LEU 41 HD13 0.07 0.03 -0.04 -0.04 0.93 0.94 1vs8M1 LEU 41 HD23 0.07 0.02 -0.10 -0.04 0.89 0.85 1vs8M1 THR 42 H 0.02 0.25 0.28 -0.55 8.28 8.28 1vs8M1 THR 42 HA 0.12 0.17 0.74 -0.75 4.39 4.67 1vs8M1 THR 42 HB -0.03 0.26 0.17 -0.04 4.32 4.69 1vs8M1 THR 42 HG23 -0.02 -0.02 0.15 -0.04 1.22 1.29 1vs8M1 ALA 43 H -0.28 0.22 -0.04 -0.55 8.40 7.76 1vs8M1 ALA 43 HA -0.33 0.07 0.31 -0.75 4.34 3.64 1vs8M1 ALA 43 HB3 -1.44 0.04 0.05 -0.04 1.41 0.01 1vs8M1 ARG 44 H 0.06 0.08 -0.26 -0.55 8.46 7.79 1vs8M1 ARG 44 HA 0.02 0.14 0.34 -0.75 4.34 4.09 1vs8M1 ARG 44 HB2 0.42 -0.05 0.08 -0.04 1.90 2.31 1vs8M1 ARG 44 HB3 0.10 0.04 -0.04 -0.04 1.80 1.85 1vs8M1 ARG 44 HG2 0.05 0.03 -0.01 -0.04 1.67 1.70 1vs8M1 ARG 44 HG3 0.11 0.05 0.03 -0.04 1.67 1.82 1vs8M1 ARG 44 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1vs8M1 ARG 44 HD3 0.08 0.00 0.00 -0.04 3.22 3.27 1vs8M1 GLN 45 H -0.01 0.19 -0.31 -0.55 8.47 7.80 1vs8M1 GLN 45 HA -0.01 0.14 0.49 -0.75 4.36 4.23 1vs8M1 GLN 45 HB2 -0.00 -0.00 0.30 -0.04 2.15 2.40 1vs8M1 GLN 45 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.98 1vs8M1 GLN 45 HG2 -0.01 0.26 0.12 -0.04 2.40 2.73 1vs8M1 GLN 45 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.36 1vs8M1 GLN 45 HE21 0.02 0.09 0.10 -0.04 6.97 7.13 1vs8M1 GLN 45 HE22 0.02 -0.03 0.15 -0.04 7.69 7.79 1vs8M1 ILE 46 H -0.05 0.42 -0.04 -0.55 8.25 8.02 1vs8M1 ILE 46 HA -0.01 0.03 0.34 -0.75 4.18 3.78 1vs8M1 ILE 46 HB -0.12 0.05 0.07 -0.04 1.89 1.85 1vs8M1 ILE 46 HG12 -0.04 0.03 -0.22 -0.04 1.49 1.23 1vs8M1 ILE 46 HG13 -0.05 -0.01 -0.20 -0.04 1.21 0.90 1vs8M1 ILE 46 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.70 1vs8M1 ILE 46 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 1vs8M1 GLU 47 H -0.09 0.70 -0.14 -0.55 8.60 8.53 1vs8M1 GLU 47 HA -0.05 -0.01 0.32 -0.75 4.29 3.79 1vs8M1 GLU 47 HB2 -0.04 0.11 0.02 -0.04 2.09 2.15 1vs8M1 GLU 47 HB3 -0.04 -0.07 -0.06 -0.04 1.99 1.79 1vs8M1 GLU 47 HG2 -0.09 -0.17 -0.37 -0.04 2.34 1.68 1vs8M1 GLU 47 HG3 -0.14 0.03 -0.03 -0.04 2.34 2.16 1vs8M1 ALA 48 H -0.02 0.32 -0.41 -0.55 8.40 7.75 1vs8M1 ALA 48 HA -0.01 0.00 0.41 -0.75 4.34 3.99 1vs8M1 ALA 48 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1vs8M1 ALA 49 H -0.00 0.59 -0.06 -0.55 8.40 8.37 1vs8M1 ALA 49 HA 0.01 0.03 0.38 -0.75 4.34 4.00 1vs8M1 ALA 49 HB3 0.03 -0.01 0.06 -0.04 1.41 1.45 1vs8M1 ARG 50 H 0.01 0.46 0.07 -0.55 8.46 8.45 1vs8M1 ARG 50 HA 0.03 0.01 0.37 -0.75 4.34 4.00 1vs8M1 ARG 50 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 1vs8M1 ARG 50 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.74 1vs8M1 ARG 50 HG2 0.01 0.04 0.13 -0.04 1.67 1.81 1vs8M1 ARG 50 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 1vs8M1 ARG 50 HD2 0.03 0.02 0.08 -0.04 3.22 3.31 1vs8M1 ARG 50 HD3 0.01 0.01 0.08 -0.04 3.22 3.28 1vs8M1 ARG 51 H -0.01 0.46 -0.23 -0.55 8.46 8.13 1vs8M1 ARG 51 HA -0.00 -0.08 0.36 -0.75 4.34 3.86 1vs8M1 ARG 51 HB2 -0.01 0.12 0.18 -0.04 1.90 2.15 1vs8M1 ARG 51 HB3 -0.01 0.14 0.10 -0.04 1.80 1.99 1vs8M1 ARG 51 HG2 -0.00 -0.04 -0.05 -0.04 1.67 1.53 1vs8M1 ARG 51 HG3 -0.01 -0.07 0.06 -0.04 1.67 1.61 1vs8M1 ARG 51 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.17 1vs8M1 ARG 51 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1vs8M1 ALA 52 H 0.01 0.53 -0.39 -0.55 8.40 8.00 1vs8M1 ALA 52 HA 0.01 -0.06 0.49 -0.75 4.34 4.02 1vs8M1 ALA 52 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1vs8M1 MET 53 H 0.04 0.57 -0.21 -0.55 8.47 8.32 1vs8M1 MET 53 HA 0.09 0.06 0.34 -0.75 4.52 4.25 1vs8M1 MET 53 HB2 0.07 -0.04 0.18 -0.04 2.15 2.32 1vs8M1 MET 53 HB3 0.20 -0.11 -0.05 -0.04 2.03 2.03 1vs8M1 MET 53 HG2 0.12 0.03 -0.11 -0.04 2.63 2.64 1vs8M1 MET 53 HG3 0.07 0.15 0.14 -0.04 2.56 2.88 1vs8M1 MET 53 HE3 -0.03 -0.03 0.08 -0.04 2.10 2.08 1vs8M1 THR 54 H 0.04 0.18 -0.00 -0.55 8.28 7.95 1vs8M1 THR 54 HA 0.06 0.06 0.33 -0.75 4.39 4.08 1vs8M1 THR 54 HB 0.02 -0.01 -0.00 -0.04 4.32 4.28 1vs8M1 THR 54 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1vs8M1 ARG 55 H 0.02 0.28 -0.29 -0.55 8.46 7.92 1vs8M1 ARG 55 HA 0.01 -0.15 0.33 -0.75 4.34 3.77 1vs8M1 ARG 55 HB2 0.01 0.14 0.16 -0.04 1.90 2.16 1vs8M1 ARG 55 HB3 0.01 0.26 0.05 -0.04 1.80 2.09 1vs8M1 ARG 55 HG2 0.00 -0.04 -0.17 -0.04 1.67 1.43 1vs8M1 ARG 55 HG3 0.00 -0.09 0.00 -0.04 1.67 1.55 1vs8M1 ARG 55 HD2 -0.00 -0.10 -0.02 -0.04 3.22 3.05 1vs8M1 ARG 55 HD3 0.00 0.03 0.06 -0.04 3.22 3.27 1vs8M1 ALA 56 H 0.01 0.03 0.17 -0.55 8.40 8.05 1vs8M1 ALA 56 HA 0.00 -0.08 0.38 -0.75 4.34 3.89 1vs8M1 ALA 56 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1vs8M1 VAL 57 H 0.01 0.46 -0.44 -0.55 8.24 7.73 1vs8M1 VAL 57 HA 0.01 0.06 0.92 -0.75 4.13 4.37 1vs8M1 VAL 57 HB 0.04 0.19 0.17 -0.04 2.12 2.48 1vs8M1 VAL 57 HG13 0.02 -0.28 0.18 -0.04 0.97 0.85 1vs8M1 VAL 57 HG23 0.02 0.15 -0.11 -0.04 0.95 0.97 1vs8M1 LYS 58 H 0.02 0.09 0.19 -0.55 8.42 8.17 1vs8M1 LYS 58 HA 0.01 0.18 0.78 -0.75 4.32 4.54 1vs8M1 LYS 58 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 1vs8M1 LYS 58 HB3 0.01 -0.07 0.16 -0.04 1.79 1.85 1vs8M1 LYS 58 HG2 0.01 0.07 -0.04 -0.04 1.46 1.45 1vs8M1 LYS 58 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1vs8M1 LYS 58 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1vs8M1 LYS 58 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1vs8M1 LYS 58 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1vs8M1 LYS 58 HE3 0.02 -0.05 0.03 -0.04 2.99 2.94 1vs8M1 ARG 59 H 0.01 0.12 0.12 -0.55 8.46 8.17 1vs8M1 ARG 59 HA 0.01 0.21 0.63 -0.75 4.34 4.44 1vs8M1 ARG 59 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 1vs8M1 ARG 59 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 1vs8M1 ARG 59 HG2 -0.01 0.08 0.16 -0.04 1.67 1.85 1vs8M1 ARG 59 HG3 -0.01 0.02 0.06 -0.04 1.67 1.69 1vs8M1 ARG 59 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.18 1vs8M1 ARG 59 HD3 -0.02 0.00 0.03 -0.04 3.22 3.19 1vs8M1 GLN 60 H 0.03 -0.09 -0.60 -0.55 8.47 7.27 1vs8M1 GLN 60 HA 0.03 -0.04 0.34 -0.75 4.36 3.93 1vs8M1 GLN 60 HB2 0.03 -0.06 0.05 -0.04 2.15 2.13 1vs8M1 GLN 60 HB3 0.06 0.09 -0.06 -0.04 2.02 2.06 1vs8M1 GLN 60 HG2 0.03 0.00 -0.06 -0.04 2.40 2.33 1vs8M1 GLN 60 HG3 0.05 -0.03 -0.06 -0.04 2.39 2.31 1vs8M1 GLN 60 HE21 0.02 0.03 0.04 -0.04 6.97 7.02 1vs8M1 GLN 60 HE22 0.03 -0.12 0.10 -0.04 7.69 7.66 1vs8M1 GLY 61 H 0.04 0.01 0.19 -0.55 8.43 8.13 1vs8M1 GLY 61 HA2 0.05 0.01 0.41 -0.51 4.01 3.97 1vs8M1 GLY 61 HA3 0.10 -0.33 0.49 -0.51 4.01 3.76 1vs8M1 LYS 62 H 0.11 -0.10 0.31 -0.55 8.42 8.18 1vs8M1 LYS 62 HA -0.07 0.24 0.70 -0.75 4.32 4.44 1vs8M1 LYS 62 HB2 -0.17 -0.15 -0.02 -0.04 1.87 1.50 1vs8M1 LYS 62 HB3 -0.38 0.16 -0.01 -0.04 1.79 1.52 1vs8M1 LYS 62 HG2 -0.08 -0.05 -0.35 -0.04 1.46 0.93 1vs8M1 LYS 62 HG3 -0.19 -0.04 -0.03 -0.04 1.46 1.15 1vs8M1 LYS 62 HD2 -0.07 0.35 0.34 -0.04 1.69 2.26 1vs8M1 LYS 62 HD3 -0.09 -0.07 0.07 -0.04 1.68 1.55 1vs8M1 LYS 62 HE2 -0.19 -0.03 0.06 -0.04 2.99 2.78 1vs8M1 LYS 62 HE3 -0.22 -0.01 0.18 -0.04 2.99 2.90 1vs8M1 ILE 63 H -0.16 0.17 0.17 -0.55 8.25 7.88 1vs8M1 ILE 63 HA -0.17 0.17 0.77 -0.75 4.18 4.19 1vs8M1 ILE 63 HB -0.18 0.12 0.13 -0.04 1.89 1.92 1vs8M1 ILE 63 HG12 -0.12 -0.08 0.14 -0.04 1.49 1.39 1vs8M1 ILE 63 HG13 -0.13 0.03 -0.07 -0.04 1.21 1.00 1vs8M1 ILE 63 HG23 -0.35 0.00 -0.02 -0.04 0.93 0.52 1vs8M1 ILE 63 HD13 -0.05 -0.00 -0.01 -0.04 0.88 0.78 1vs8M1 TRP 64 H 0.18 0.68 0.27 -0.55 7.97 8.55 1vs8M1 TRP 64 HA -0.07 0.20 0.85 -0.75 4.62 4.85 1vs8M1 TRP 64 HB2 -0.01 -0.02 -0.11 -0.04 3.23 3.04 1vs8M1 TRP 64 HB3 -0.03 -0.13 0.05 -0.04 3.23 3.07 1vs8M1 TRP 64 HD1 -0.10 0.12 -0.44 -0.04 7.22 6.76 1vs8M1 TRP 64 HE1 -0.01 -0.04 -0.30 -0.04 10.20 9.80 1vs8M1 TRP 64 HE3 -0.33 0.01 -0.07 -0.04 7.59 7.16 1vs8M1 TRP 64 HZ2 -0.07 -0.03 -0.07 -0.04 7.44 7.23 1vs8M1 TRP 64 HZ3 -0.69 0.01 -0.04 -0.04 7.13 6.37 1vs8M1 TRP 64 HH2 -0.23 -0.01 -0.02 -0.04 7.19 6.88 1vs8M1 ILE 65 H 0.36 0.10 -0.08 -0.55 8.25 8.08 1vs8M1 ILE 65 HA 0.13 -0.10 0.21 -0.75 4.18 3.67 1vs8M1 ILE 65 HB 0.07 0.25 0.21 -0.04 1.89 2.38 1vs8M1 ILE 65 HG12 0.14 0.17 -0.39 -0.04 1.49 1.37 1vs8M1 ILE 65 HG13 0.08 -0.16 -0.03 -0.04 1.21 1.06 1vs8M1 ILE 65 HG23 0.09 -0.02 -0.24 -0.04 0.93 0.72 1vs8M1 ILE 65 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 1vs8M1 ARG 66 H 0.12 -0.05 0.14 -0.55 8.46 8.12 1vs8M1 ARG 66 HA 0.16 0.21 0.80 -0.75 4.34 4.76 1vs8M1 ARG 66 HB2 0.07 0.20 0.26 -0.04 1.90 2.39 1vs8M1 ARG 66 HB3 0.07 0.03 0.08 -0.04 1.80 1.94 1vs8M1 ARG 66 HG2 0.10 -0.26 -0.12 -0.04 1.67 1.36 1vs8M1 ARG 66 HG3 0.02 -0.04 -0.03 -0.04 1.67 1.58 1vs8M1 ARG 66 HD2 0.30 -0.03 -0.44 -0.04 3.22 3.01 1vs8M1 ARG 66 HD3 0.40 -0.07 -0.14 -0.04 3.22 3.37 1vs8M1 VAL 67 H 0.10 -0.11 0.04 -0.55 8.24 7.72 1vs8M1 VAL 67 HA 0.10 0.14 0.47 -0.75 4.13 4.09 1vs8M1 VAL 67 HB 0.07 -0.02 0.01 -0.04 2.12 2.14 1vs8M1 VAL 67 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1vs8M1 VAL 67 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.87 1vs8M1 PHE 68 H 0.14 0.20 0.03 -0.55 8.34 8.16 1vs8M1 PHE 68 HA -0.00 0.03 0.45 -0.75 4.62 4.34 1vs8M1 PHE 68 HB2 0.02 0.13 -0.43 -0.04 3.15 2.82 1vs8M1 PHE 68 HB3 0.01 -0.00 -0.01 -0.04 3.06 3.02 1vs8M1 PHE 68 HD2 0.00 0.13 -0.13 -0.04 7.28 7.24 1vs8M1 PHE 68 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.23 1vs8M1 PHE 68 HZ -0.02 0.28 -0.15 -0.04 7.32 7.38 1vs8M1 PRO 69 HA 0.06 0.20 0.54 -0.51 4.44 4.74 1vs8M1 PRO 69 HB2 -0.08 -0.03 0.02 -0.04 2.28 2.15 1vs8M1 PRO 69 HB3 -0.14 -0.12 -0.05 -0.04 2.02 1.66 1vs8M1 PRO 69 HG2 -0.50 0.04 0.06 -0.04 2.03 1.59 1vs8M1 PRO 69 HG3 -0.52 -0.07 0.09 -0.04 2.03 1.49 1vs8M1 PRO 69 HD2 -1.05 0.20 0.14 -0.04 3.68 2.93 1vs8M1 PRO 69 HD3 -0.32 0.08 0.03 -0.04 3.65 3.40 1vs8M1 ASP 70 H 0.15 0.74 0.26 -0.55 8.40 9.00 1vs8M1 ASP 70 HA 0.14 0.06 0.69 -0.75 4.63 4.78 1vs8M1 ASP 70 HB2 0.08 0.01 0.10 -0.04 2.71 2.85 1vs8M1 ASP 70 HB3 0.09 -0.01 0.07 -0.04 2.70 2.81 1vs8M1 LYS 71 H 0.16 0.09 0.06 -0.55 8.42 8.18 1vs8M1 LYS 71 HA 0.21 -0.04 0.47 -0.75 4.32 4.20 1vs8M1 LYS 71 HB2 0.11 0.10 0.14 -0.04 1.87 2.18 1vs8M1 LYS 71 HB3 0.10 0.00 0.08 -0.04 1.79 1.94 1vs8M1 LYS 71 HG2 0.15 -0.09 0.16 -0.04 1.46 1.63 1vs8M1 LYS 71 HG3 0.12 0.09 0.05 -0.04 1.46 1.68 1vs8M1 LYS 71 HD2 0.14 -0.07 0.07 -0.04 1.69 1.78 1vs8M1 LYS 71 HD3 0.11 0.03 0.03 -0.04 1.68 1.81 1vs8M1 LYS 71 HE2 0.26 -0.11 0.03 -0.04 2.99 3.13 1vs8M1 LYS 71 HE3 0.34 0.03 -0.04 -0.04 2.99 3.27 1vs8M1 PRO 72 HA 0.08 -0.09 0.31 -0.51 4.44 4.23 1vs8M1 PRO 72 HB2 0.09 0.11 0.13 -0.04 2.28 2.57 1vs8M1 PRO 72 HB3 0.07 0.14 0.33 -0.04 2.02 2.53 1vs8M1 PRO 72 HG2 0.08 0.07 0.05 -0.04 2.03 2.19 1vs8M1 PRO 72 HG3 0.08 -0.09 0.24 -0.04 2.03 2.23 1vs8M1 PRO 72 HD2 0.11 0.08 -0.75 -0.04 3.68 3.08 1vs8M1 PRO 72 HD3 0.10 0.07 0.06 -0.04 3.65 3.84 1vs8M1 ILE 73 H 0.08 0.03 -0.29 -0.55 8.25 7.52 1vs8M1 ILE 73 HA 0.14 0.16 0.87 -0.75 4.18 4.59 1vs8M1 ILE 73 HB 0.08 -0.05 -0.06 -0.04 1.89 1.82 1vs8M1 ILE 73 HG12 0.27 0.35 -0.31 -0.04 1.49 1.76 1vs8M1 ILE 73 HG13 0.31 -0.21 -0.29 -0.04 1.21 0.98 1vs8M1 ILE 73 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.73 1vs8M1 ILE 73 HD13 0.53 0.06 0.08 -0.04 0.88 1.51 1vs8M1 THR 74 H 0.06 0.18 0.04 -0.55 8.28 8.01 1vs8M1 THR 74 HA 0.01 0.23 1.00 -0.75 4.39 4.87 1vs8M1 THR 74 HB 0.03 -0.11 0.04 -0.04 4.32 4.24 1vs8M1 THR 74 HG23 0.01 -0.00 -0.30 -0.04 1.22 0.88 1vs8M1 GLU 75 H -0.01 0.36 0.22 -0.55 8.60 8.63 1vs8M1 GLU 75 HA -0.01 0.15 0.82 -0.75 4.29 4.51 1vs8M1 GLU 75 HB2 -0.03 -0.01 -0.02 -0.04 2.09 1.99 1vs8M1 GLU 75 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 1vs8M1 GLU 75 HG2 -0.03 0.07 -0.14 -0.04 2.34 2.21 1vs8M1 GLU 75 HG3 -0.04 0.06 -0.17 -0.04 2.34 2.15 1vs8M1 LYS 76 H -0.01 0.25 0.20 -0.55 8.42 8.30 1vs8M1 LYS 76 HA -0.01 0.14 0.97 -0.75 4.32 4.66 1vs8M1 LYS 76 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.85 1vs8M1 LYS 76 HB3 -0.00 -0.06 -0.10 -0.04 1.79 1.59 1vs8M1 LYS 76 HG2 -0.01 0.24 -0.21 -0.04 1.46 1.45 1vs8M1 LYS 76 HG3 -0.00 0.10 -0.02 -0.04 1.46 1.50 1vs8M1 LYS 76 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1vs8M1 LYS 76 HD3 -0.00 -0.09 0.13 -0.04 1.68 1.67 1vs8M1 LYS 76 HE2 -0.00 0.06 0.02 -0.04 2.99 3.03 1vs8M1 LYS 76 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 1vs8M1 PRO 77 HA -0.01 0.16 0.49 -0.51 4.44 4.57 1vs8M1 PRO 77 HB2 -0.01 -0.13 0.18 -0.04 2.28 2.28 1vs8M1 PRO 77 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1vs8M1 PRO 77 HG2 -0.01 -0.01 -0.06 -0.04 2.03 1.91 1vs8M1 PRO 77 HG3 -0.01 0.05 0.04 -0.04 2.03 2.08 1vs8M1 PRO 77 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1vs8M1 PRO 77 HD3 -0.01 0.15 0.14 -0.04 3.65 3.89 1vs8M1 LEU 78 H -0.01 0.12 0.08 -0.55 8.37 8.02 1vs8M1 LEU 78 HA -0.01 0.18 0.54 -0.75 4.35 4.31 1vs8M1 LEU 78 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.71 1vs8M1 LEU 78 HB3 -0.01 -0.02 0.18 -0.04 1.64 1.75 1vs8M1 LEU 78 HG -0.00 0.03 0.11 -0.04 1.64 1.73 1vs8M1 LEU 78 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1vs8M1 LEU 78 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.89 1vs8M1 ALA 79 H -0.01 0.35 -0.81 -0.55 8.40 7.39 1vs8M1 ALA 79 HA -0.00 0.20 0.90 -0.75 4.34 4.69 1vs8M1 ALA 79 HB3 -0.00 -0.04 -0.02 -0.04 1.41 1.30 1vs8M1 VAL 80 H -0.00 0.04 0.07 -0.55 8.24 7.80 1vs8M1 VAL 80 HA -0.00 0.09 0.29 -0.75 4.13 3.76 1vs8M1 VAL 80 HB 0.00 0.06 -0.04 -0.04 2.12 2.10 1vs8M1 VAL 80 HG13 0.00 -0.08 0.10 -0.04 0.97 0.96 1vs8M1 VAL 80 HG23 -0.00 -0.00 0.07 -0.04 0.95 0.98 1vs8M1 ARG 81 H 0.00 0.14 0.11 -0.55 8.46 8.16 1vs8M1 ARG 81 HA 0.00 0.18 0.83 -0.75 4.34 4.59 1vs8M1 ARG 81 HB2 0.00 0.04 0.02 -0.04 1.90 1.93 1vs8M1 ARG 81 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 1vs8M1 ARG 81 HG2 0.01 0.01 -0.06 -0.04 1.67 1.58 1vs8M1 ARG 81 HG3 0.01 0.05 -0.26 -0.04 1.67 1.43 1vs8M1 ARG 81 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1vs8M1 ARG 81 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 1vs8M1 MET 82 H 0.01 0.16 0.09 -0.55 8.47 8.17 1vs8M1 MET 82 HA 0.01 -0.05 0.30 -0.75 4.52 4.02 1vs8M1 MET 82 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1vs8M1 MET 82 HB3 0.01 0.02 0.07 -0.04 2.03 2.09 1vs8M1 MET 82 HG2 0.01 -0.07 -0.26 -0.04 2.63 2.26 1vs8M1 MET 82 HG3 0.01 0.19 -0.11 -0.04 2.56 2.60 1vs8M1 MET 82 HE3 0.01 0.00 -0.00 -0.04 2.10 2.06 1vs8M1 GLY 83 H 0.00 0.00 -0.17 -0.55 8.43 7.72 1vs8M1 GLY 83 HA2 0.00 0.27 0.86 -0.51 4.01 4.63 1vs8M1 GLY 83 HA3 0.00 -0.02 0.19 -0.51 4.01 3.67 1vs8M1 LYS 84 H 0.00 -0.02 -0.20 -0.55 8.42 7.64 1vs8M1 LYS 84 HA 0.00 0.11 0.31 -0.75 4.32 4.00 1vs8M1 LYS 84 HB2 0.00 0.30 -0.18 -0.04 1.87 1.95 1vs8M1 LYS 84 HB3 -0.00 -0.31 -0.04 -0.04 1.79 1.40 1vs8M1 LYS 84 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1vs8M1 LYS 84 HG3 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1vs8M1 LYS 84 HD2 -0.00 0.10 -0.55 -0.04 1.69 1.20 1vs8M1 LYS 84 HD3 -0.00 0.00 -0.15 -0.04 1.68 1.49 1vs8M1 LYS 84 HE2 -0.01 0.13 -0.22 -0.04 2.99 2.85 1vs8M1 LYS 84 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1vs8M1 GLY 85 H 0.00 0.03 -0.02 -0.55 8.43 7.89 1vs8M1 GLY 85 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1vs8M1 GLY 85 HA3 0.01 0.22 0.79 -0.51 4.01 4.52 1vs8M1 LYS 86 H -0.00 -0.02 0.13 -0.55 8.42 7.98 1vs8M1 LYS 86 HA -0.01 -0.05 0.33 -0.75 4.32 3.84 1vs8M1 LYS 86 HB2 -0.01 -0.14 0.25 -0.04 1.87 1.93 1vs8M1 LYS 86 HB3 -0.01 0.57 0.22 -0.04 1.79 2.53 1vs8M1 LYS 86 HG2 -0.01 -0.29 0.22 -0.04 1.46 1.33 1vs8M1 LYS 86 HG3 -0.01 -0.04 0.11 -0.04 1.46 1.48 1vs8M1 LYS 86 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1vs8M1 LYS 86 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1vs8M1 LYS 86 HE2 -0.02 0.40 -0.18 -0.04 2.99 3.15 1vs8M1 LYS 86 HE3 -0.02 -0.25 -0.04 -0.04 2.99 2.64 1vs8M1 GLY 87 H -0.01 -0.01 0.15 -0.55 8.43 8.00 1vs8M1 GLY 87 HA2 -0.01 0.10 0.38 -0.51 4.01 3.96 1vs8M1 GLY 87 HA3 -0.02 -0.06 0.38 -0.51 4.01 3.80 1vs8M1 ASN 88 H -0.02 -0.03 0.15 -0.55 8.53 8.08 1vs8M1 ASN 88 HA -0.02 0.29 1.08 -0.75 4.76 5.36 1vs8M1 ASN 88 HB2 -0.02 0.15 -0.10 -0.04 2.88 2.88 1vs8M1 ASN 88 HB3 0.02 -0.07 -0.30 -0.04 2.79 2.39 1vs8M1 ASN 88 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 1vs8M1 ASN 88 HD22 0.01 0.11 -0.01 -0.04 7.74 7.81 1vs8M1 VAL 89 H -0.05 0.02 0.13 -0.55 8.24 7.79 1vs8M1 VAL 89 HA -0.10 -0.01 0.43 -0.75 4.13 3.69 1vs8M1 VAL 89 HB -0.10 0.21 0.25 -0.04 2.12 2.44 1vs8M1 VAL 89 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 1vs8M1 VAL 89 HG23 -0.05 -0.04 -0.27 -0.04 0.95 0.55 1vs8M1 GLU 90 H -0.17 0.70 -0.02 -0.55 8.60 8.57 1vs8M1 GLU 90 HA -0.78 0.09 0.64 -0.75 4.29 3.48 1vs8M1 GLU 90 HB2 -0.19 -0.14 0.22 -0.04 2.09 1.93 1vs8M1 GLU 90 HB3 -0.19 0.00 0.11 -0.04 1.99 1.88 1vs8M1 GLU 90 HG2 -0.10 0.05 0.02 -0.04 2.34 2.28 1vs8M1 GLU 90 HG3 -0.09 0.10 -0.18 -0.04 2.34 2.13 1vs8M1 TYR 91 H -0.01 0.19 0.22 -0.55 8.29 8.14 1vs8M1 TYR 91 HA 0.09 0.39 0.57 -0.75 4.56 4.85 1vs8M1 TYR 91 HB2 0.05 -0.07 0.00 -0.04 3.06 3.00 1vs8M1 TYR 91 HB3 0.04 0.08 0.08 -0.04 2.98 3.14 1vs8M1 TYR 91 HD2 -0.01 0.01 0.00 -0.04 7.15 7.11 1vs8M1 TYR 91 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.78 1vs8M1 TRP 92 H 0.35 0.33 0.04 -0.55 7.97 8.15 1vs8M1 TRP 92 HA 0.07 0.14 0.79 -0.75 4.62 4.86 1vs8M1 TRP 92 HB2 0.06 0.07 -0.17 -0.04 3.23 3.15 1vs8M1 TRP 92 HB3 0.05 0.14 -0.09 -0.04 3.23 3.29 1vs8M1 TRP 92 HD1 0.03 -0.35 0.24 -0.04 7.22 7.11 1vs8M1 TRP 92 HE1 0.03 0.08 0.45 -0.04 10.20 10.71 1vs8M1 TRP 92 HE3 0.03 0.09 -0.01 -0.04 7.59 7.66 1vs8M1 TRP 92 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.36 1vs8M1 TRP 92 HZ3 0.02 0.04 0.01 -0.04 7.13 7.16 1vs8M1 TRP 92 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 1vs8M1 VAL 93 H 0.91 0.00 0.27 -0.55 8.24 8.87 1vs8M1 VAL 93 HA 0.11 0.18 0.91 -0.75 4.13 4.57 1vs8M1 VAL 93 HB 0.20 0.29 0.10 -0.04 2.12 2.67 1vs8M1 VAL 93 HG13 0.08 -0.05 -0.28 -0.04 0.97 0.68 1vs8M1 VAL 93 HG23 0.05 -0.01 -0.37 -0.04 0.95 0.57 1vs8M1 ALA 94 H -0.08 -0.09 0.23 -0.55 8.40 7.92 1vs8M1 ALA 94 HA -0.46 0.07 0.42 -0.75 4.34 3.62 1vs8M1 ALA 94 HB3 -0.36 0.09 0.09 -0.04 1.41 1.19 1vs8M1 LEU 95 H 0.06 -0.07 0.07 -0.55 8.37 7.89 1vs8M1 LEU 95 HA 0.01 0.18 0.49 -0.75 4.35 4.27 1vs8M1 LEU 95 HB2 0.05 -0.01 0.00 -0.04 1.64 1.64 1vs8M1 LEU 95 HB3 0.07 -0.05 -0.03 -0.04 1.64 1.60 1vs8M1 LEU 95 HG 0.06 0.17 -0.48 -0.04 1.64 1.35 1vs8M1 LEU 95 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 1vs8M1 LEU 95 HD23 0.14 -0.06 0.01 -0.04 0.89 0.95 1vs8M1 ILE 96 H 0.02 0.05 -0.00 -0.55 8.25 7.76 1vs8M1 ILE 96 HA 0.01 0.15 0.64 -0.75 4.18 4.22 1vs8M1 ILE 96 HB -0.00 -0.33 -0.10 -0.04 1.89 1.42 1vs8M1 ILE 96 HG12 -0.02 0.17 -0.23 -0.04 1.49 1.37 1vs8M1 ILE 96 HG13 -0.02 0.14 -0.57 -0.04 1.21 0.72 1vs8M1 ILE 96 HG23 -0.00 -0.02 -0.29 -0.04 0.93 0.58 1vs8M1 ILE 96 HD13 -0.01 -0.05 0.03 -0.04 0.88 0.81 1vs8M1 GLN 97 H 0.01 0.02 0.06 -0.55 8.47 8.01 1vs8M1 GLN 97 HA 0.02 0.35 0.38 -0.75 4.36 4.35 1vs8M1 GLN 97 HB2 0.00 -0.17 0.08 -0.04 2.15 2.02 1vs8M1 GLN 97 HB3 0.00 0.11 0.26 -0.04 2.02 2.36 1vs8M1 GLN 97 HG2 0.01 0.02 0.06 -0.04 2.40 2.44 1vs8M1 GLN 97 HG3 0.01 0.03 0.05 -0.04 2.39 2.44 1vs8M1 GLN 97 HE21 0.01 0.13 -0.07 -0.04 6.97 6.99 1vs8M1 GLN 97 HE22 0.02 -0.20 -0.02 -0.04 7.69 7.44 1vs8M1 PRO 98 HA -0.00 0.08 0.47 -0.51 4.44 4.48 1vs8M1 PRO 98 HB2 0.02 0.22 -0.04 -0.04 2.28 2.43 1vs8M1 PRO 98 HB3 0.00 -0.07 0.12 -0.04 2.02 2.04 1vs8M1 PRO 98 HG2 0.03 0.09 -0.02 -0.04 2.03 2.09 1vs8M1 PRO 98 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 1vs8M1 PRO 98 HD2 0.03 0.23 -0.11 -0.04 3.68 3.78 1vs8M1 PRO 98 HD3 0.01 -0.19 0.22 -0.04 3.65 3.65 1vs8M1 GLY 99 H -0.01 0.11 0.17 -0.55 8.43 8.15 1vs8M1 GLY 99 HA2 0.02 0.12 0.43 -0.51 4.01 4.07 1vs8M1 GLY 99 HA3 -0.01 -0.08 0.25 -0.51 4.01 3.65 1vs8M1 LYS 100 H 0.06 0.53 0.04 -0.55 8.42 8.49 1vs8M1 LYS 100 HA 0.08 -0.07 0.57 -0.75 4.32 4.15 1vs8M1 LYS 100 HB2 0.08 0.03 0.17 -0.04 1.87 2.11 1vs8M1 LYS 100 HB3 0.07 -0.01 0.05 -0.04 1.79 1.87 1vs8M1 LYS 100 HG2 0.06 -0.06 -0.12 -0.04 1.46 1.31 1vs8M1 LYS 100 HG3 0.05 0.20 -0.54 -0.04 1.46 1.14 1vs8M1 LYS 100 HD2 0.07 0.21 0.13 -0.04 1.69 2.07 1vs8M1 LYS 100 HD3 0.07 -0.03 0.08 -0.04 1.68 1.77 1vs8M1 LYS 100 HE2 0.06 -0.11 -0.08 -0.04 2.99 2.82 1vs8M1 LYS 100 HE3 0.06 0.07 -0.02 -0.04 2.99 3.05 1vs8M1 VAL 101 H 0.10 0.01 -0.09 -0.55 8.24 7.71 1vs8M1 VAL 101 HA 0.09 0.25 0.40 -0.75 4.13 4.11 1vs8M1 VAL 101 HB 0.16 -0.55 -0.03 -0.04 2.12 1.67 1vs8M1 VAL 101 HG13 0.23 0.05 -0.20 -0.04 0.97 1.01 1vs8M1 VAL 101 HG23 0.13 0.18 0.13 -0.04 0.95 1.34 1vs8M1 LEU 102 H 0.14 -0.17 0.18 -0.55 8.37 7.97 1vs8M1 LEU 102 HA 0.12 0.10 0.40 -0.75 4.35 4.21 1vs8M1 LEU 102 HB2 0.02 0.15 -0.25 -0.04 1.64 1.52 1vs8M1 LEU 102 HB3 -0.55 0.06 -0.04 -0.04 1.64 1.08 1vs8M1 LEU 102 HG -0.28 0.12 -0.14 -0.04 1.64 1.30 1vs8M1 LEU 102 HD13 -0.15 -0.18 -0.01 -0.04 0.93 0.55 1vs8M1 LEU 102 HD23 0.03 -0.00 -0.22 -0.04 0.89 0.66 1vs8M1 TYR 103 H 0.20 -0.14 0.30 -0.55 8.29 8.09 1vs8M1 TYR 103 HA 0.33 0.30 0.78 -0.75 4.56 5.22 1vs8M1 TYR 103 HB2 0.22 -0.08 -0.03 -0.04 3.06 3.13 1vs8M1 TYR 103 HB3 0.15 0.05 -0.24 -0.04 2.98 2.90 1vs8M1 TYR 103 HD2 0.17 -0.04 -0.32 -0.04 7.15 6.92 1vs8M1 TYR 103 HE2 0.09 -0.00 -0.17 -0.04 6.85 6.73 1vs8M1 GLU 104 H 0.34 0.39 0.15 -0.55 8.60 8.94 1vs8M1 GLU 104 HA 0.32 0.12 0.68 -0.75 4.29 4.66 1vs8M1 GLU 104 HB2 0.30 0.25 0.22 -0.04 2.09 2.82 1vs8M1 GLU 104 HB3 0.17 -0.65 0.47 -0.04 1.99 1.94 1vs8M1 GLU 104 HG2 0.13 -0.03 0.04 -0.04 2.34 2.44 1vs8M1 GLU 104 HG3 0.21 0.06 0.04 -0.04 2.34 2.61 1vs8M1 MET 105 H 0.15 0.00 0.16 -0.55 8.47 8.24 1vs8M1 MET 105 HA 0.10 0.06 0.47 -0.75 4.52 4.40 1vs8M1 MET 105 HB2 0.09 -0.10 0.19 -0.04 2.15 2.29 1vs8M1 MET 105 HB3 0.07 0.04 -0.03 -0.04 2.03 2.08 1vs8M1 MET 105 HG2 0.05 -0.01 0.06 -0.04 2.63 2.68 1vs8M1 MET 105 HG3 0.06 0.03 0.01 -0.04 2.56 2.61 1vs8M1 MET 105 HE3 0.06 0.01 0.01 -0.04 2.10 2.14 1vs8M1 ASP 106 H 0.11 0.21 0.20 -0.55 8.40 8.37 1vs8M1 ASP 106 HA 0.08 0.01 0.16 -0.75 4.63 4.12 1vs8M1 ASP 106 HB2 0.03 -0.04 0.10 -0.04 2.71 2.76 1vs8M1 ASP 106 HB3 0.07 0.05 0.07 -0.04 2.70 2.84 1vs8M1 GLY 107 H 0.02 0.06 -0.04 -0.55 8.43 7.92 1vs8M1 GLY 107 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.83 1vs8M1 GLY 107 HA3 -0.01 0.08 0.33 -0.51 4.01 3.90 1vs8M1 VAL 108 H -0.08 0.35 0.29 -0.55 8.24 8.24 1vs8M1 VAL 108 HA -0.12 0.15 0.86 -0.75 4.13 4.26 1vs8M1 VAL 108 HB -0.11 -0.08 0.19 -0.04 2.12 2.08 1vs8M1 VAL 108 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.80 1vs8M1 VAL 108 HG23 -0.08 0.02 0.10 -0.04 0.95 0.95 1vs8M1 PRO 109 HA -0.79 0.10 0.24 -0.51 4.44 3.47 1vs8M1 PRO 109 HB2 -0.87 0.05 0.07 -0.04 2.28 1.48 1vs8M1 PRO 109 HB3 -0.16 0.01 -0.04 -0.04 2.02 1.79 1vs8M1 PRO 109 HG2 -0.28 -0.06 -0.01 -0.04 2.03 1.64 1vs8M1 PRO 109 HG3 -0.08 0.06 -0.06 -0.04 2.03 1.91 1vs8M1 PRO 109 HD2 -0.14 0.34 -0.57 -0.04 3.68 3.27 1vs8M1 PRO 109 HD3 -0.11 -0.03 -0.85 -0.04 3.65 2.61 1vs8M1 GLU 110 H -1.02 0.14 0.01 -0.55 8.60 7.18 1vs8M1 GLU 110 HA -1.01 0.13 0.29 -0.75 4.29 2.95 1vs8M1 GLU 110 HB2 -0.34 0.06 0.12 -0.04 2.09 1.88 1vs8M1 GLU 110 HB3 -0.23 -0.07 0.01 -0.04 1.99 1.66 1vs8M1 GLU 110 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.11 1vs8M1 GLU 110 HG3 0.20 0.18 0.10 -0.04 2.34 2.77 1vs8M1 GLU 111 H -0.28 -0.02 -0.57 -0.55 8.60 7.19 1vs8M1 GLU 111 HA -0.08 -0.00 0.31 -0.75 4.29 3.76 1vs8M1 GLU 111 HB2 -0.14 0.11 0.08 -0.04 2.09 2.10 1vs8M1 GLU 111 HB3 -0.07 0.03 0.02 -0.04 1.99 1.93 1vs8M1 GLU 111 HG2 -0.06 0.02 0.00 -0.04 2.34 2.26 1vs8M1 GLU 111 HG3 -0.11 -0.07 -0.03 -0.04 2.34 2.09 1vs8M1 LEU 112 H -0.19 0.48 0.06 -0.55 8.37 8.17 1vs8M1 LEU 112 HA -0.00 0.03 0.35 -0.75 4.35 3.97 1vs8M1 LEU 112 HB2 -0.27 0.14 0.15 -0.04 1.64 1.63 1vs8M1 LEU 112 HB3 0.12 -0.02 -0.10 -0.04 1.64 1.61 1vs8M1 LEU 112 HG -0.05 -0.09 0.10 -0.04 1.64 1.56 1vs8M1 LEU 112 HD13 0.15 -0.03 -0.09 -0.04 0.93 0.91 1vs8M1 LEU 112 HD23 0.04 0.00 0.07 -0.04 0.89 0.97 1vs8M1 ALA 113 H -0.10 0.30 -0.24 -0.55 8.40 7.81 1vs8M1 ALA 113 HA 0.19 -0.02 0.19 -0.75 4.34 3.96 1vs8M1 ALA 113 HB3 0.15 0.02 -0.05 -0.04 1.41 1.48 1vs8M1 ARG 114 H 0.04 0.55 -0.35 -0.55 8.46 8.15 1vs8M1 ARG 114 HA 0.31 0.00 0.58 -0.75 4.34 4.48 1vs8M1 ARG 114 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 1vs8M1 ARG 114 HB3 0.06 0.12 0.16 -0.04 1.80 2.10 1vs8M1 ARG 114 HG2 0.36 -0.05 -0.02 -0.04 1.67 1.92 1vs8M1 ARG 114 HG3 -0.09 -0.05 0.02 -0.04 1.67 1.50 1vs8M1 ARG 114 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1vs8M1 ARG 114 HD3 0.10 0.02 -0.10 -0.04 3.22 3.21 1vs8M1 GLU 115 H 0.08 0.50 0.12 -0.55 8.60 8.75 1vs8M1 GLU 115 HA 0.07 -0.09 0.34 -0.75 4.29 3.86 1vs8M1 GLU 115 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 1vs8M1 GLU 115 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 1vs8M1 GLU 115 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1vs8M1 GLU 115 HG3 0.02 -0.07 0.05 -0.04 2.34 2.30 1vs8M1 ALA 116 H 0.14 0.22 -1.19 -0.55 8.40 7.03 1vs8M1 ALA 116 HA -0.04 -0.01 0.56 -0.75 4.34 4.10 1vs8M1 ALA 116 HB3 0.04 0.05 -0.16 -0.04 1.41 1.30 1vs8M1 PHE 117 H -0.08 0.31 0.15 -0.55 8.34 8.17 1vs8M1 PHE 117 HA 0.05 0.18 0.92 -0.75 4.62 5.02 1vs8M1 PHE 117 HB2 0.05 -0.05 0.10 -0.04 3.15 3.20 1vs8M1 PHE 117 HB3 0.05 0.27 0.20 -0.04 3.06 3.54 1vs8M1 PHE 117 HD2 0.03 0.20 0.05 -0.04 7.28 7.52 1vs8M1 PHE 117 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 1vs8M1 PHE 117 HZ 0.02 -0.05 -0.00 -0.04 7.32 7.24 1vs8M1 LYS 118 H -0.86 0.09 0.07 -0.55 8.42 7.17 1vs8M1 LYS 118 HA -0.22 0.15 0.37 -0.75 4.32 3.88 1vs8M1 LYS 118 HB2 -0.68 -0.02 0.10 -0.04 1.87 1.24 1vs8M1 LYS 118 HB3 -0.33 -0.01 0.03 -0.04 1.79 1.44 1vs8M1 LYS 118 HG2 -0.12 -0.02 -0.16 -0.04 1.46 1.12 1vs8M1 LYS 118 HG3 -0.11 0.08 0.05 -0.04 1.46 1.45 1vs8M1 LYS 118 HD2 -0.15 -0.01 -0.01 -0.04 1.69 1.48 1vs8M1 LYS 118 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 1vs8M1 LYS 118 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.88 1vs8M1 LYS 118 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1vs8M1 LEU 119 H -0.10 0.08 -0.44 -0.55 8.37 7.36 1vs8M1 LEU 119 HA -0.04 -0.00 0.25 -0.75 4.35 3.81 1vs8M1 LEU 119 HB2 -0.00 0.05 -0.09 -0.04 1.64 1.55 1vs8M1 LEU 119 HB3 -0.01 -0.04 -0.12 -0.04 1.64 1.43 1vs8M1 LEU 119 HG -0.02 0.18 -0.30 -0.04 1.64 1.46 1vs8M1 LEU 119 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1vs8M1 LEU 119 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 1vs8M1 ALA 120 H 0.03 0.32 -0.47 -0.55 8.40 7.73 1vs8M1 ALA 120 HA 0.04 -0.14 0.44 -0.75 4.34 3.92 1vs8M1 ALA 120 HB3 0.09 0.02 0.01 -0.04 1.41 1.48 1vs8M1 ALA 121 H 0.04 -0.06 0.14 -0.55 8.40 7.97 1vs8M1 ALA 121 HA 0.02 0.19 0.49 -0.75 4.34 4.29 1vs8M1 ALA 121 HB3 0.02 -0.05 0.09 -0.04 1.41 1.43 1vs8M1 ALA 122 H 0.07 -0.11 -0.11 -0.55 8.40 7.71 1vs8M1 ALA 122 HA 0.07 0.14 0.59 -0.75 4.34 4.39 1vs8M1 ALA 122 HB3 0.08 -0.01 -0.03 -0.04 1.41 1.41 1vs8M1 LYS 123 H 0.06 0.21 0.17 -0.55 8.42 8.31 1vs8M1 LYS 123 HA 0.10 0.22 0.74 -0.75 4.32 4.62 1vs8M1 LYS 123 HB2 0.04 0.03 0.15 -0.04 1.87 2.05 1vs8M1 LYS 123 HB3 0.03 -0.04 -0.06 -0.04 1.79 1.67 1vs8M1 LYS 123 HG2 0.09 0.10 -0.02 -0.04 1.46 1.58 1vs8M1 LYS 123 HG3 0.06 -0.00 -0.02 -0.04 1.46 1.45 1vs8M1 LYS 123 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1vs8M1 LYS 123 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1vs8M1 LYS 123 HE2 -0.01 -0.02 -0.13 -0.04 2.99 2.79 1vs8M1 LYS 123 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 1vs8M1 LEU 124 H 0.03 0.24 0.08 -0.55 8.37 8.18 1vs8M1 LEU 124 HA 0.03 0.07 0.83 -0.75 4.35 4.52 1vs8M1 LEU 124 HB2 0.06 0.10 -0.15 -0.04 1.64 1.61 1vs8M1 LEU 124 HB3 0.06 -0.08 -0.18 -0.04 1.64 1.39 1vs8M1 LEU 124 HG 0.12 0.00 -0.30 -0.04 1.64 1.42 1vs8M1 LEU 124 HD13 0.12 -0.00 0.04 -0.04 0.93 1.05 1vs8M1 LEU 124 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.81 1vs8M1 PRO 125 HA -0.05 0.08 0.46 -0.51 4.44 4.43 1vs8M1 PRO 125 HB2 -0.01 -0.13 0.06 -0.04 2.28 2.15 1vs8M1 PRO 125 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1vs8M1 PRO 125 HG2 -0.01 -0.05 -0.06 -0.04 2.03 1.88 1vs8M1 PRO 125 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.94 1vs8M1 PRO 125 HD2 0.01 0.47 0.09 -0.04 3.68 4.21 1vs8M1 PRO 125 HD3 0.00 0.07 -0.01 -0.04 3.65 3.67 1vs8M1 ILE 126 H -0.01 0.09 0.13 -0.55 8.25 7.91 1vs8M1 ILE 126 HA 0.07 0.12 0.35 -0.75 4.18 3.97 1vs8M1 ILE 126 HB 0.14 0.07 0.03 -0.04 1.89 2.08 1vs8M1 ILE 126 HG12 0.01 -0.11 0.08 -0.04 1.49 1.43 1vs8M1 ILE 126 HG13 0.03 0.01 -0.22 -0.04 1.21 0.99 1vs8M1 ILE 126 HG23 -0.00 -0.00 0.05 -0.04 0.93 0.94 1vs8M1 ILE 126 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 1vs8M1 LYS 127 H -0.00 -0.10 -0.44 -0.55 8.42 7.32 1vs8M1 LYS 127 HA -0.08 -0.11 0.27 -0.75 4.32 3.65 1vs8M1 LYS 127 HB2 -0.02 0.02 -0.23 -0.04 1.87 1.61 1vs8M1 LYS 127 HB3 -0.22 0.44 0.29 -0.04 1.79 2.26 1vs8M1 LYS 127 HG2 -0.08 -0.02 -0.05 -0.04 1.46 1.26 1vs8M1 LYS 127 HG3 -0.08 -0.19 -0.36 -0.04 1.46 0.78 1vs8M1 LYS 127 HD2 -0.24 -0.22 -0.23 -0.04 1.69 0.96 1vs8M1 LYS 127 HD3 -0.43 0.17 -0.67 -0.04 1.68 0.71 1vs8M1 LYS 127 HE2 -0.12 -0.13 0.06 -0.04 2.99 2.75 1vs8M1 LYS 127 HE3 -0.09 0.02 -0.06 -0.04 2.99 2.81 1vs8M1 THR 128 H -0.13 0.04 0.06 -0.55 8.28 7.70 1vs8M1 THR 128 HA -0.10 0.11 0.41 -0.75 4.39 4.06 1vs8M1 THR 128 HB -0.08 0.04 0.04 -0.04 4.32 4.28 1vs8M1 THR 128 HG23 -0.05 -0.00 0.05 -0.04 1.22 1.18 1vs8M1 THR 129 H -0.17 0.23 0.12 -0.55 8.28 7.92 1vs8M1 THR 129 HA -0.33 -0.10 0.29 -0.75 4.39 3.50 1vs8M1 THR 129 HB -0.04 0.26 0.17 -0.04 4.32 4.66 1vs8M1 THR 129 HG23 -0.05 -0.05 -0.41 -0.04 1.22 0.66 1vs8M1 PHE 130 H 0.11 0.15 -0.18 -0.55 8.34 7.87 1vs8M1 PHE 130 HA -0.09 0.02 0.46 -0.75 4.62 4.25 1vs8M1 PHE 130 HB2 -0.08 -0.24 0.06 -0.04 3.15 2.85 1vs8M1 PHE 130 HB3 -0.04 0.13 0.22 -0.04 3.06 3.34 1vs8M1 PHE 130 HD2 -0.05 0.04 0.01 -0.04 7.28 7.24 1vs8M1 PHE 130 HE2 -0.04 0.00 -0.09 -0.04 7.38 7.21 1vs8M1 PHE 130 HZ -0.03 0.00 -0.08 -0.04 7.32 7.16 1vs8M1 VAL 131 H -0.10 0.25 0.28 -0.55 8.24 8.12 1vs8M1 VAL 131 HA -0.50 0.06 0.52 -0.75 4.13 3.45 1vs8M1 VAL 131 HB -0.16 0.11 -0.54 -0.04 2.12 1.50 1vs8M1 VAL 131 HG13 -0.09 0.12 -0.12 -0.04 0.97 0.83 1vs8M1 VAL 131 HG23 -0.13 -0.06 -0.18 -0.04 0.95 0.54 1vs8M1 THR 132 H -0.24 0.19 0.02 -0.55 8.28 7.70 1vs8M1 THR 132 HA -0.09 0.18 0.76 -0.75 4.39 4.48 1vs8M1 THR 132 HB -0.09 0.00 0.06 -0.04 4.32 4.25 1vs8M1 THR 132 HG23 -0.12 -0.00 0.03 -0.04 1.22 1.09 1vs8M1 LYS 133 H -0.10 0.32 -0.66 -0.55 8.42 7.42 1vs8M1 LYS 133 HA -0.05 0.10 0.44 -0.75 4.32 4.05 1vs8M1 LYS 133 HB2 -0.07 0.07 -0.16 -0.04 1.87 1.67 1vs8M1 LYS 133 HB3 -0.08 0.01 -0.06 -0.04 1.79 1.62 1vs8M1 LYS 133 HG2 -0.04 -0.04 0.15 -0.04 1.46 1.49 1vs8M1 LYS 133 HG3 -0.04 0.02 0.05 -0.04 1.46 1.46 1vs8M1 LYS 133 HD2 -0.04 0.36 0.21 -0.04 1.69 2.17 1vs8M1 LYS 133 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.62 1vs8M1 LYS 133 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1vs8M1 LYS 133 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.81 1vs8M1 THR 134 H -0.04 0.17 0.10 -0.55 8.28 7.95 1vs8M1 THR 134 HA -0.05 0.20 0.73 -0.75 4.39 4.52 1vs8M1 THR 134 HB -0.03 0.01 -0.03 -0.04 4.32 4.23 1vs8M1 THR 134 HG23 -0.03 -0.08 0.14 -0.04 1.22 1.21 1vs8M1 VAL 135 H -0.02 0.32 0.16 -0.55 8.24 8.15 1vs8M1 VAL 135 HA -0.01 0.11 0.73 -0.75 4.13 4.20 1vs8M1 VAL 135 HB -0.00 0.01 -0.02 -0.04 2.12 2.06 1vs8M1 VAL 135 HG13 0.01 0.01 -0.05 -0.04 0.97 0.91 1vs8M1 VAL 135 HG23 -0.01 0.01 -0.31 -0.04 0.95 0.60 1vs8M1 MET 136 H -0.00 0.14 0.03 -0.55 8.47 8.10 1vs8M1 MET 136 HA -0.00 0.06 0.19 -0.75 4.52 4.02 1vs8M1 MET 136 HB2 0.00 -0.02 -0.19 -0.04 2.15 1.90 1vs8M1 MET 136 HB3 -0.00 0.21 0.06 -0.04 2.03 2.25 1vs8M1 MET 136 HG2 -0.00 0.01 0.06 -0.04 2.63 2.65 1vs8M1 MET 136 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1vs8M1 MET 136 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08