============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 19 0.900 31.087 36.035 57.253 -99.200 -91.000 TRP 32 1.040 41.301 21.031 47.060 -99.200 -91.000 TRP6 32 1.020 39.206 21.555 46.074 -99.200 -91.000 TYR 35 0.840 42.732 29.883 45.947 -99.200 -91.000 PHE 48 1.000 33.416 17.505 36.086 -99.200 -91.000 TYR 60 0.840 38.929 20.442 56.477 -99.200 -91.000 PHE 64 1.000 36.261 22.536 60.597 -99.200 -91.000 PHE 68 1.000 28.678 20.163 54.454 -99.200 -91.000 TYR 76 0.840 32.718 18.678 30.650 -99.200 -91.000 TYR 90 0.840 32.948 40.800 30.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vk8B1 PRO 2 HA -0.03 -0.06 0.22 -0.51 4.44 4.05 1vk8B1 PRO 2 HB2 -0.24 0.14 -0.10 -0.04 2.28 2.03 1vk8B1 PRO 2 HB3 -0.14 -0.17 0.13 -0.04 2.02 1.81 1vk8B1 PRO 2 HG2 -0.30 -0.04 0.02 -0.04 2.03 1.66 1vk8B1 PRO 2 HG3 -0.36 -0.01 -0.02 -0.04 2.03 1.59 1vk8B1 PRO 2 HD2 0.10 -0.01 0.06 -0.04 3.68 3.80 1vk8B1 PRO 2 HD3 0.02 0.00 0.07 -0.04 3.65 3.70 1vk8B1 LYS 3 H -0.03 0.13 0.05 -0.55 8.42 8.02 1vk8B1 LYS 3 HA 0.02 0.20 0.57 -0.75 4.32 4.36 1vk8B1 LYS 3 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 1vk8B1 LYS 3 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1vk8B1 LYS 3 HG2 0.01 0.06 -0.21 -0.04 1.46 1.28 1vk8B1 LYS 3 HG3 0.03 0.03 -0.03 -0.04 1.46 1.45 1vk8B1 LYS 3 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1vk8B1 LYS 3 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 1vk8B1 LYS 3 HE2 0.04 0.10 -0.13 -0.04 2.99 2.95 1vk8B1 LYS 3 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.85 1vk8B1 VAL 4 H 0.05 0.65 0.38 -0.55 8.24 8.77 1vk8B1 VAL 4 HA -0.05 0.14 1.04 -0.75 4.13 4.51 1vk8B1 VAL 4 HB -0.03 0.22 0.18 -0.04 2.12 2.45 1vk8B1 VAL 4 HG13 -0.34 -0.05 -0.19 -0.04 0.97 0.35 1vk8B1 VAL 4 HG23 0.21 -0.00 -0.13 -0.04 0.95 0.98 1vk8B1 THR 5 H 0.03 0.29 0.30 -0.55 8.28 8.34 1vk8B1 THR 5 HA 0.08 0.40 1.28 -0.75 4.39 5.40 1vk8B1 THR 5 HB 0.06 0.04 -0.01 -0.04 4.32 4.37 1vk8B1 THR 5 HG23 0.03 0.00 -0.29 -0.04 1.22 0.93 1vk8B1 VAL 6 H 0.12 0.68 0.29 -0.55 8.24 8.78 1vk8B1 VAL 6 HA 0.12 0.21 0.94 -0.75 4.13 4.65 1vk8B1 VAL 6 HB 0.18 0.00 0.11 -0.04 2.12 2.37 1vk8B1 VAL 6 HG13 0.16 -0.01 -0.21 -0.04 0.97 0.87 1vk8B1 VAL 6 HG23 0.24 -0.01 -0.27 -0.04 0.95 0.87 1vk8B1 SER 7 H 0.08 0.67 0.28 -0.55 8.46 8.95 1vk8B1 SER 7 HA 0.06 0.22 0.90 -0.75 4.49 4.92 1vk8B1 SER 7 HB2 0.05 -0.01 0.11 -0.04 3.95 4.06 1vk8B1 SER 7 HB3 0.04 -0.01 -0.11 -0.04 3.93 3.80 1vk8B1 ILE 8 H 0.04 0.63 0.35 -0.55 8.25 8.73 1vk8B1 ILE 8 HA 0.07 0.35 0.99 -0.75 4.18 4.84 1vk8B1 ILE 8 HB 0.02 0.01 0.18 -0.04 1.89 2.07 1vk8B1 ILE 8 HG12 0.15 -0.01 -0.18 -0.04 1.49 1.40 1vk8B1 ILE 8 HG13 0.12 0.01 -0.32 -0.04 1.21 0.99 1vk8B1 ILE 8 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 1vk8B1 ILE 8 HD13 0.24 -0.00 -0.06 -0.04 0.88 1.01 1vk8B1 LYS 9 H 0.05 0.62 0.35 -0.55 8.42 8.90 1vk8B1 LYS 9 HA 0.01 0.13 0.97 -0.75 4.32 4.68 1vk8B1 LYS 9 HB2 0.02 0.02 -0.01 -0.04 1.87 1.86 1vk8B1 LYS 9 HB3 0.04 -0.10 0.11 -0.04 1.79 1.80 1vk8B1 LYS 9 HG2 0.03 -0.05 -0.33 -0.04 1.46 1.07 1vk8B1 LYS 9 HG3 0.01 0.18 0.09 -0.04 1.46 1.70 1vk8B1 LYS 9 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 1vk8B1 LYS 9 HD3 0.03 -0.10 -0.09 -0.04 1.68 1.48 1vk8B1 LYS 9 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.85 1vk8B1 LYS 9 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1vk8B1 VAL 10 H -0.01 0.23 0.15 -0.55 8.24 8.06 1vk8B1 VAL 10 HA 0.08 0.31 1.02 -0.75 4.13 4.78 1vk8B1 VAL 10 HB -0.05 -0.03 0.09 -0.04 2.12 2.08 1vk8B1 VAL 10 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.66 1vk8B1 VAL 10 HG23 -0.03 -0.00 -0.14 -0.04 0.95 0.73 1vk8B1 VAL 11 H 0.11 0.69 0.17 -0.55 8.24 8.67 1vk8B1 VAL 11 HA 0.04 0.23 0.88 -0.75 4.13 4.52 1vk8B1 VAL 11 HB 0.07 -0.11 0.18 -0.04 2.12 2.22 1vk8B1 VAL 11 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 1vk8B1 VAL 11 HG23 0.04 0.02 -0.22 -0.04 0.95 0.75 1vk8B1 PRO 12 HA 0.20 0.09 0.68 -0.51 4.44 4.90 1vk8B1 PRO 12 HB2 0.07 0.02 -0.11 -0.04 2.28 2.22 1vk8B1 PRO 12 HB3 0.05 0.06 -0.01 -0.04 2.02 2.07 1vk8B1 PRO 12 HG2 0.04 -0.04 0.08 -0.04 2.03 2.07 1vk8B1 PRO 12 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1vk8B1 PRO 12 HD2 0.03 0.10 0.18 -0.04 3.68 3.96 1vk8B1 PRO 12 HD3 0.01 0.18 -0.17 -0.04 3.65 3.63 1vk8B1 ALA 13 H 0.12 0.67 0.23 -0.55 8.40 8.87 1vk8B1 ALA 13 HA 0.05 0.11 0.68 -0.75 4.34 4.43 1vk8B1 ALA 13 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1vk8B1 VAL 14 H 0.05 0.52 -0.16 -0.55 8.24 8.10 1vk8B1 VAL 14 HA 0.04 0.13 0.72 -0.75 4.13 4.26 1vk8B1 VAL 14 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 1vk8B1 VAL 14 HG13 0.06 0.01 -0.17 -0.04 0.97 0.83 1vk8B1 VAL 14 HG23 0.04 0.03 -0.28 -0.04 0.95 0.69 1vk8B1 GLU 15 H 0.02 0.14 0.12 -0.55 8.60 8.34 1vk8B1 GLU 15 HA 0.02 0.10 0.53 -0.75 4.29 4.17 1vk8B1 GLU 15 HB2 0.01 0.08 0.16 -0.04 2.09 2.31 1vk8B1 GLU 15 HB3 0.01 -0.04 0.08 -0.04 1.99 1.99 1vk8B1 GLU 15 HG2 0.01 -0.00 0.15 -0.04 2.34 2.45 1vk8B1 GLU 15 HG3 0.01 0.08 0.07 -0.04 2.34 2.45 1vk8B1 ASP 16 H 0.01 0.17 0.21 -0.55 8.40 8.24 1vk8B1 ASP 16 HA 0.02 0.14 0.26 -0.75 4.63 4.29 1vk8B1 ASP 16 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 1vk8B1 ASP 16 HB3 0.01 0.08 0.17 -0.04 2.70 2.93 1vk8B1 GLY 17 H -0.00 0.07 -0.30 -0.55 8.43 7.65 1vk8B1 GLY 17 HA2 -0.03 0.10 0.49 -0.51 4.01 4.05 1vk8B1 GLY 17 HA3 -0.01 0.04 0.28 -0.51 4.01 3.81 1vk8B1 ARG 18 H 0.01 0.53 -0.23 -0.55 8.46 8.21 1vk8B1 ARG 18 HA 0.01 0.16 0.86 -0.75 4.34 4.61 1vk8B1 ARG 18 HB2 0.02 0.10 0.03 -0.04 1.90 2.01 1vk8B1 ARG 18 HB3 0.02 0.01 0.07 -0.04 1.80 1.85 1vk8B1 ARG 18 HG2 0.01 0.04 -0.00 -0.04 1.67 1.67 1vk8B1 ARG 18 HG3 0.01 -0.07 -0.12 -0.04 1.67 1.44 1vk8B1 ARG 18 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 1vk8B1 ARG 18 HD3 0.03 -0.02 0.03 -0.04 3.22 3.21 1vk8B1 LEU 19 H 0.03 0.26 -0.16 -0.55 8.37 7.95 1vk8B1 LEU 19 HA 0.04 0.07 0.36 -0.75 4.35 4.07 1vk8B1 LEU 19 HB2 0.06 0.01 0.15 -0.04 1.64 1.81 1vk8B1 LEU 19 HB3 0.12 0.07 0.21 -0.04 1.64 1.99 1vk8B1 LEU 19 HG 0.15 -0.01 -0.13 -0.04 1.64 1.61 1vk8B1 LEU 19 HD13 0.04 0.01 0.08 -0.04 0.93 1.02 1vk8B1 LEU 19 HD23 0.07 0.00 0.06 -0.04 0.89 0.98 1vk8B1 HIS 20 H 0.17 0.19 -0.16 -0.55 8.41 8.07 1vk8B1 HIS 20 HA -0.03 0.09 0.29 -0.75 4.63 4.23 1vk8B1 HIS 20 HB2 -0.02 0.02 0.05 -0.04 3.26 3.27 1vk8B1 HIS 20 HB3 -0.03 0.02 -0.05 -0.04 3.20 3.10 1vk8B1 HIS 20 HD2 -0.02 0.01 0.00 -0.04 6.97 6.92 1vk8B1 HIS 20 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 1vk8B1 GLU 21 H 0.04 0.14 -0.41 -0.55 8.60 7.82 1vk8B1 GLU 21 HA -0.04 0.04 0.40 -0.75 4.29 3.94 1vk8B1 GLU 21 HB2 -0.03 0.17 0.13 -0.04 2.09 2.33 1vk8B1 GLU 21 HB3 -0.07 0.01 -0.02 -0.04 1.99 1.87 1vk8B1 GLU 21 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 1vk8B1 GLU 21 HG3 0.01 -0.08 0.03 -0.04 2.34 2.25 1vk8B1 VAL 22 H -0.05 0.50 -0.02 -0.55 8.24 8.12 1vk8B1 VAL 22 HA -0.24 0.05 0.51 -0.75 4.13 3.70 1vk8B1 VAL 22 HB -0.04 0.09 0.10 -0.04 2.12 2.23 1vk8B1 VAL 22 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.69 1vk8B1 VAL 22 HG23 0.01 0.03 -0.01 -0.04 0.95 0.93 1vk8B1 ILE 23 H -0.07 0.43 -0.21 -0.55 8.25 7.86 1vk8B1 ILE 23 HA -0.10 0.00 0.44 -0.75 4.18 3.77 1vk8B1 ILE 23 HB -0.12 0.16 0.17 -0.04 1.89 2.06 1vk8B1 ILE 23 HG12 -0.05 0.31 0.10 -0.04 1.49 1.81 1vk8B1 ILE 23 HG13 -0.09 -0.01 0.05 -0.04 1.21 1.12 1vk8B1 ILE 23 HG23 -0.12 -0.02 -0.07 -0.04 0.93 0.68 1vk8B1 ILE 23 HD13 -0.05 -0.04 -0.01 -0.04 0.88 0.75 1vk8B1 ASP 24 H -0.10 0.48 -0.11 -0.55 8.40 8.12 1vk8B1 ASP 24 HA -0.10 -0.01 0.45 -0.75 4.63 4.22 1vk8B1 ASP 24 HB2 -0.10 0.18 0.18 -0.04 2.71 2.93 1vk8B1 ASP 24 HB3 -0.08 -0.06 0.01 -0.04 2.70 2.53 1vk8B1 ARG 25 H -0.21 0.45 -0.22 -0.55 8.46 7.92 1vk8B1 ARG 25 HA -0.11 0.00 0.48 -0.75 4.34 3.95 1vk8B1 ARG 25 HB2 -0.46 0.15 0.12 -0.04 1.90 1.66 1vk8B1 ARG 25 HB3 -0.31 -0.03 -0.00 -0.04 1.80 1.41 1vk8B1 ARG 25 HG2 -0.51 0.21 0.09 -0.04 1.67 1.42 1vk8B1 ARG 25 HG3 -1.79 -0.02 0.01 -0.04 1.67 -0.17 1vk8B1 ARG 25 HD2 -0.40 -0.00 -0.02 -0.04 3.22 2.75 1vk8B1 ARG 25 HD3 -0.18 -0.03 0.01 -0.04 3.22 2.98 1vk8B1 ALA 26 H -0.12 0.47 -0.15 -0.55 8.40 8.06 1vk8B1 ALA 26 HA -0.01 0.02 0.46 -0.75 4.34 4.06 1vk8B1 ALA 26 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 1vk8B1 ILE 27 H -0.14 0.62 -0.07 -0.55 8.25 8.12 1vk8B1 ILE 27 HA -0.27 -0.01 0.42 -0.75 4.18 3.56 1vk8B1 ILE 27 HB -0.12 0.10 0.16 -0.04 1.89 1.98 1vk8B1 ILE 27 HG12 -0.11 -0.07 -0.00 -0.04 1.49 1.26 1vk8B1 ILE 27 HG13 -0.12 0.06 0.05 -0.04 1.21 1.16 1vk8B1 ILE 27 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.63 1vk8B1 ILE 27 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 1vk8B1 GLU 28 H -0.14 0.64 -0.06 -0.55 8.60 8.49 1vk8B1 GLU 28 HA -0.18 -0.01 0.43 -0.75 4.29 3.78 1vk8B1 GLU 28 HB2 -0.09 0.02 0.12 -0.04 2.09 2.10 1vk8B1 GLU 28 HB3 -0.08 0.11 0.15 -0.04 1.99 2.13 1vk8B1 GLU 28 HG2 -0.08 0.01 -0.24 -0.04 2.34 1.99 1vk8B1 GLU 28 HG3 -0.07 -0.04 -0.00 -0.04 2.34 2.18 1vk8B1 LYS 29 H -0.17 0.57 -0.23 -0.55 8.42 8.04 1vk8B1 LYS 29 HA -0.28 0.00 0.46 -0.75 4.32 3.75 1vk8B1 LYS 29 HB2 -0.36 0.04 0.10 -0.04 1.87 1.61 1vk8B1 LYS 29 HB3 -0.17 0.12 0.15 -0.04 1.79 1.84 1vk8B1 LYS 29 HG2 -0.15 -0.03 -0.04 -0.04 1.46 1.20 1vk8B1 LYS 29 HG3 0.08 -0.01 -0.21 -0.04 1.46 1.27 1vk8B1 LYS 29 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1vk8B1 LYS 29 HD3 -0.25 -0.01 0.07 -0.04 1.68 1.45 1vk8B1 LYS 29 HE2 -1.78 0.02 -0.02 -0.04 2.99 1.17 1vk8B1 LYS 29 HE3 -0.54 0.00 -0.06 -0.04 2.99 2.36 1vk8B1 ILE 30 H -0.53 0.62 -0.09 -0.55 8.25 7.69 1vk8B1 ILE 30 HA -2.58 0.00 0.43 -0.75 4.18 1.28 1vk8B1 ILE 30 HB -0.66 0.12 0.14 -0.04 1.89 1.45 1vk8B1 ILE 30 HG12 -1.17 -0.06 -0.02 -0.04 1.49 0.21 1vk8B1 ILE 30 HG13 -0.57 0.10 0.03 -0.04 1.21 0.74 1vk8B1 ILE 30 HG23 -0.81 -0.03 -0.17 -0.04 0.93 -0.12 1vk8B1 ILE 30 HD13 -0.23 -0.03 -0.12 -0.04 0.88 0.45 1vk8B1 SER 31 H -0.61 0.55 -0.26 -0.55 8.46 7.59 1vk8B1 SER 31 HA -0.75 -0.01 0.42 -0.75 4.49 3.39 1vk8B1 SER 31 HB2 -0.17 -0.09 0.08 -0.04 3.95 3.74 1vk8B1 SER 31 HB3 -0.52 0.04 0.08 -0.04 3.93 3.48 1vk8B1 SER 32 H -0.36 0.44 -0.51 -0.55 8.46 7.49 1vk8B1 SER 32 HA -0.03 0.03 0.53 -0.75 4.49 4.27 1vk8B1 SER 32 HB2 0.00 -0.10 0.11 -0.04 3.95 3.93 1vk8B1 SER 32 HB3 -0.10 0.03 0.11 -0.04 3.93 3.93 1vk8B1 TRP 33 H -0.12 0.44 -0.38 -0.55 7.97 7.37 1vk8B1 TRP 33 HA -0.04 0.06 0.32 -0.75 4.62 4.21 1vk8B1 TRP 33 HB2 -0.03 0.10 0.03 -0.04 3.23 3.29 1vk8B1 TRP 33 HB3 -0.02 -0.08 0.06 -0.04 3.23 3.15 1vk8B1 TRP 33 HD1 -0.08 -0.04 -0.16 -0.04 7.22 6.91 1vk8B1 TRP 33 HE1 -0.09 -0.05 -0.12 -0.04 10.20 9.90 1vk8B1 TRP 33 HE3 -0.02 0.01 -0.03 -0.04 7.59 7.51 1vk8B1 TRP 33 HZ2 -0.04 -0.01 -0.15 -0.04 7.44 7.20 1vk8B1 TRP 33 HZ3 -0.01 -0.04 -0.04 -0.04 7.13 7.00 1vk8B1 TRP 33 HH2 -0.02 -0.04 -0.11 -0.04 7.19 6.97 1vk8B1 GLY 34 H 0.12 0.22 -0.48 -0.55 8.43 7.74 1vk8B1 GLY 34 HA2 0.09 0.03 0.14 -0.51 4.01 3.77 1vk8B1 GLY 34 HA3 0.10 0.10 0.30 -0.51 4.01 4.00 1vk8B1 LYS 36 HA 0.02 -0.06 0.28 -0.75 4.32 3.80 1vk8B1 LYS 36 HB2 0.02 0.01 0.17 -0.04 1.87 2.04 1vk8B1 LYS 36 HB3 0.04 -0.07 0.17 -0.04 1.79 1.90 1vk8B1 LYS 36 HG2 -0.01 -0.00 -0.18 -0.04 1.46 1.22 1vk8B1 LYS 36 HG3 -0.05 0.05 0.05 -0.04 1.46 1.47 1vk8B1 LYS 36 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 1vk8B1 LYS 36 HD3 0.01 -0.12 0.01 -0.04 1.68 1.53 1vk8B1 LYS 36 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.82 1vk8B1 LYS 36 HE3 -0.04 0.09 -0.02 -0.04 2.99 2.98 1vk8B1 TYR 37 H -0.23 0.21 0.21 -0.55 8.29 7.92 1vk8B1 TYR 37 HA 0.00 0.28 0.87 -0.75 4.56 4.96 1vk8B1 TYR 37 HB2 -0.06 -0.01 -0.02 -0.04 3.06 2.93 1vk8B1 TYR 37 HB3 -0.04 0.08 -0.18 -0.04 2.98 2.80 1vk8B1 TYR 37 HD2 -0.06 -0.01 -0.23 -0.04 7.15 6.81 1vk8B1 TYR 37 HE2 -0.07 0.01 -0.03 -0.04 6.85 6.73 1vk8B1 GLU 38 H 0.12 0.62 0.31 -0.55 8.60 9.10 1vk8B1 GLU 38 HA -0.08 0.13 0.83 -0.75 4.29 4.42 1vk8B1 GLU 38 HB2 -0.02 -0.02 -0.13 -0.04 2.09 1.88 1vk8B1 GLU 38 HB3 0.02 -0.08 0.11 -0.04 1.99 2.00 1vk8B1 GLU 38 HG2 -0.00 0.09 -0.25 -0.04 2.34 2.13 1vk8B1 GLU 38 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 1vk8B1 VAL 39 H 0.04 0.18 0.14 -0.55 8.24 8.05 1vk8B1 VAL 39 HA 0.04 0.08 0.91 -0.75 4.13 4.40 1vk8B1 VAL 39 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 1vk8B1 VAL 39 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 1vk8B1 VAL 39 HG23 0.10 -0.00 -0.01 -0.04 0.95 1.00 1vk8B1 GLY 40 H 0.00 0.66 0.45 -0.55 8.43 8.99 1vk8B1 GLY 40 HA2 -0.00 0.20 0.89 -0.51 4.01 4.58 1vk8B1 GLY 40 HA3 0.00 -0.05 0.36 -0.51 4.01 3.81 1vk8B1 PRO 41 HA -0.02 0.12 0.42 -0.51 4.44 4.44 1vk8B1 PRO 41 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 1vk8B1 PRO 41 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1vk8B1 PRO 41 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 1vk8B1 PRO 41 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 1vk8B1 PRO 41 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 1vk8B1 PRO 41 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 1vk8B1 SER 42 H -0.01 -0.01 -0.22 -0.55 8.46 7.68 1vk8B1 SER 42 HA -0.01 0.26 0.93 -0.75 4.49 4.91 1vk8B1 SER 42 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1vk8B1 SER 42 HB3 -0.00 -0.03 -0.12 -0.04 3.93 3.74 1vk8B1 ASN 43 H -0.01 0.14 -0.01 -0.55 8.53 8.11 1vk8B1 ASN 43 HA -0.01 0.21 0.60 -0.75 4.76 4.81 1vk8B1 ASN 43 HB2 0.02 -0.04 -0.17 -0.04 2.88 2.65 1vk8B1 ASN 43 HB3 0.01 0.14 -0.29 -0.04 2.79 2.61 1vk8B1 ASN 43 HD21 0.02 -0.00 -0.17 -0.04 7.03 6.84 1vk8B1 ASN 43 HD22 0.02 0.06 -0.25 -0.04 7.74 7.53 1vk8B1 THR 44 H -0.00 0.69 0.38 -0.55 8.28 8.80 1vk8B1 THR 44 HA 0.02 0.22 1.04 -0.75 4.39 4.92 1vk8B1 THR 44 HB -0.06 0.02 0.19 -0.04 4.32 4.42 1vk8B1 THR 44 HG23 -0.05 0.00 -0.23 -0.04 1.22 0.90 1vk8B1 THR 45 H 0.05 0.63 0.33 -0.55 8.28 8.74 1vk8B1 THR 45 HA 0.07 0.24 0.92 -0.75 4.39 4.86 1vk8B1 THR 45 HB 0.05 -0.03 0.16 -0.04 4.32 4.45 1vk8B1 THR 45 HG23 0.06 -0.00 -0.24 -0.04 1.22 1.00 1vk8B1 VAL 46 H 0.12 0.67 0.41 -0.55 8.24 8.89 1vk8B1 VAL 46 HA 0.15 0.32 1.15 -0.75 4.13 5.00 1vk8B1 VAL 46 HB 0.24 0.14 0.07 -0.04 2.12 2.53 1vk8B1 VAL 46 HG13 0.06 0.00 -0.09 -0.04 0.97 0.91 1vk8B1 VAL 46 HG23 0.29 0.01 -0.03 -0.04 0.95 1.19 1vk8B1 GLU 47 H 0.12 0.80 0.35 -0.55 8.60 9.33 1vk8B1 GLU 47 HA 0.08 0.28 1.08 -0.75 4.29 4.98 1vk8B1 GLU 47 HB2 0.05 -0.17 0.04 -0.04 2.09 1.97 1vk8B1 GLU 47 HB3 0.06 0.12 0.22 -0.04 1.99 2.35 1vk8B1 GLU 47 HG2 0.04 0.05 -0.14 -0.04 2.34 2.24 1vk8B1 GLU 47 HG3 0.03 0.08 0.07 -0.04 2.34 2.48 1vk8B1 GLY 48 H 0.08 0.55 0.33 -0.55 8.43 8.85 1vk8B1 GLY 48 HA2 0.06 0.02 0.28 -0.51 4.01 3.86 1vk8B1 GLY 48 HA3 0.08 0.14 0.54 -0.51 4.01 4.26 1vk8B1 GLU 49 H 0.04 0.18 0.15 -0.55 8.60 8.42 1vk8B1 GLU 49 HA 0.06 0.18 0.46 -0.75 4.29 4.24 1vk8B1 GLU 49 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 1vk8B1 GLU 49 HB3 0.01 -0.02 0.15 -0.04 1.99 2.08 1vk8B1 GLU 49 HG2 0.05 0.12 -0.01 -0.04 2.34 2.46 1vk8B1 GLU 49 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 1vk8B1 PHE 50 H 0.20 0.53 0.34 -0.55 8.34 8.86 1vk8B1 PHE 50 HA 0.04 0.07 0.29 -0.75 4.62 4.27 1vk8B1 PHE 50 HB2 0.09 0.06 0.14 -0.04 3.15 3.41 1vk8B1 PHE 50 HB3 0.12 -0.03 0.16 -0.04 3.06 3.27 1vk8B1 PHE 50 HD2 0.12 -0.00 -0.06 -0.04 7.28 7.30 1vk8B1 PHE 50 HE2 0.04 -0.00 -0.07 -0.04 7.38 7.31 1vk8B1 PHE 50 HZ 0.03 0.01 -0.06 -0.04 7.32 7.25 1vk8B1 GLU 51 H 0.05 0.08 -0.06 -0.55 8.60 8.12 1vk8B1 GLU 51 HA -0.32 0.11 0.32 -0.75 4.29 3.64 1vk8B1 GLU 51 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 1vk8B1 GLU 51 HB3 -0.07 0.06 0.05 -0.04 1.99 1.98 1vk8B1 GLU 51 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 1vk8B1 GLU 51 HG3 0.11 -0.03 0.06 -0.04 2.34 2.43 1vk8B1 GLU 52 H -0.07 -0.01 -0.30 -0.55 8.60 7.67 1vk8B1 GLU 52 HA -0.14 0.06 0.42 -0.75 4.29 3.88 1vk8B1 GLU 52 HB2 -0.06 -0.09 0.08 -0.04 2.09 1.98 1vk8B1 GLU 52 HB3 -0.07 0.08 0.05 -0.04 1.99 2.01 1vk8B1 GLU 52 HG2 -0.18 0.03 -0.15 -0.04 2.34 2.00 1vk8B1 GLU 52 HG3 -0.12 -0.01 0.03 -0.04 2.34 2.20 1vk8B1 ILE 53 H -0.12 0.44 -0.24 -0.55 8.25 7.78 1vk8B1 ILE 53 HA -0.33 0.02 0.25 -0.75 4.18 3.37 1vk8B1 ILE 53 HB -0.04 0.15 0.04 -0.04 1.89 2.00 1vk8B1 ILE 53 HG12 0.12 -0.00 -0.14 -0.04 1.49 1.42 1vk8B1 ILE 53 HG13 0.01 0.02 -0.17 -0.04 1.21 1.03 1vk8B1 ILE 53 HG23 0.08 -0.02 -0.01 -0.04 0.93 0.93 1vk8B1 ILE 53 HD13 0.15 -0.03 -0.33 -0.04 0.88 0.62 1vk8B1 ASP 55 HA -0.14 -0.12 0.37 -0.75 4.63 4.00 1vk8B1 ASP 55 HB2 -0.19 0.13 0.15 -0.04 2.71 2.76 1vk8B1 ASP 55 HB3 -0.15 -0.07 -0.01 -0.04 2.70 2.44 1vk8B1 ARG 56 H -0.43 0.65 -0.85 -0.55 8.46 7.28 1vk8B1 ARG 56 HA -0.50 -0.01 0.51 -0.75 4.34 3.58 1vk8B1 ARG 56 HB2 -1.29 0.13 0.13 -0.04 1.90 0.83 1vk8B1 ARG 56 HB3 -2.88 -0.07 0.00 -0.04 1.80 -1.18 1vk8B1 ARG 56 HG2 -0.64 0.25 -0.02 -0.04 1.67 1.22 1vk8B1 ARG 56 HG3 -1.31 -0.02 -0.03 -0.04 1.67 0.27 1vk8B1 ARG 56 HD2 -0.86 -0.06 0.03 -0.04 3.22 2.29 1vk8B1 ARG 56 HD3 -0.44 -0.03 -0.06 -0.04 3.22 2.65 1vk8B1 VAL 57 H -0.27 0.69 0.31 -0.55 8.24 8.42 1vk8B1 VAL 57 HA 0.13 0.01 0.45 -0.75 4.13 3.96 1vk8B1 VAL 57 HB -0.05 0.05 -0.03 -0.04 2.12 2.05 1vk8B1 VAL 57 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.85 1vk8B1 VAL 57 HG23 0.09 0.06 -0.00 -0.04 0.95 1.05 1vk8B1 LYS 58 H -0.08 0.23 -0.33 -0.55 8.42 7.68 1vk8B1 LYS 58 HA 0.02 0.01 0.37 -0.75 4.32 3.96 1vk8B1 LYS 58 HB2 -0.05 0.26 0.15 -0.04 1.87 2.19 1vk8B1 LYS 58 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1vk8B1 LYS 58 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 1vk8B1 LYS 58 HG3 -0.06 0.00 0.05 -0.04 1.46 1.41 1vk8B1 LYS 58 HD2 -0.06 0.07 0.09 -0.04 1.69 1.75 1vk8B1 LYS 58 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.59 1vk8B1 LYS 58 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1vk8B1 LYS 58 HE3 -0.08 0.07 0.04 -0.04 2.99 2.99 1vk8B1 GLU 59 H -0.05 0.40 -0.19 -0.55 8.60 8.21 1vk8B1 GLU 59 HA 0.05 -0.00 0.43 -0.75 4.29 4.01 1vk8B1 GLU 59 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 1vk8B1 GLU 59 HB3 -0.07 0.11 0.18 -0.04 1.99 2.16 1vk8B1 GLU 59 HG2 0.11 -0.03 -0.66 -0.04 2.34 1.72 1vk8B1 GLU 59 HG3 0.04 -0.04 -0.06 -0.04 2.34 2.24 1vk8B1 LEU 60 H 0.14 0.60 -0.11 -0.55 8.37 8.46 1vk8B1 LEU 60 HA 0.24 0.01 0.39 -0.75 4.35 4.24 1vk8B1 LEU 60 HB2 0.50 0.06 0.06 -0.04 1.64 2.22 1vk8B1 LEU 60 HB3 0.25 0.09 0.15 -0.04 1.64 2.09 1vk8B1 LEU 60 HG 0.13 -0.03 -0.28 -0.04 1.64 1.42 1vk8B1 LEU 60 HD13 0.12 -0.02 0.02 -0.04 0.93 1.00 1vk8B1 LEU 60 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 1vk8B1 ALA 61 H 0.16 0.55 -0.19 -0.55 8.40 8.37 1vk8B1 ALA 61 HA 0.28 -0.00 0.34 -0.75 4.34 4.21 1vk8B1 ALA 61 HB3 0.21 0.03 0.07 -0.04 1.41 1.68 1vk8B1 ARG 62 H 0.14 0.40 -0.19 -0.55 8.46 8.26 1vk8B1 ARG 62 HA 0.11 0.01 0.38 -0.75 4.34 4.08 1vk8B1 ARG 62 HB2 0.09 0.11 0.17 -0.04 1.90 2.23 1vk8B1 ARG 62 HB3 0.07 -0.04 0.02 -0.04 1.80 1.81 1vk8B1 ARG 62 HG2 0.07 -0.01 0.04 -0.04 1.67 1.73 1vk8B1 ARG 62 HG3 0.05 -0.00 0.02 -0.04 1.67 1.69 1vk8B1 ARG 62 HD2 0.04 -0.01 0.02 -0.04 3.22 3.22 1vk8B1 ARG 62 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 1vk8B1 TYR 63 H 0.24 0.58 -0.16 -0.55 8.29 8.40 1vk8B1 TYR 63 HA 0.03 -0.02 0.39 -0.75 4.56 4.21 1vk8B1 TYR 63 HB2 0.08 0.02 0.09 -0.04 3.06 3.21 1vk8B1 TYR 63 HB3 0.09 0.13 0.17 -0.04 2.98 3.33 1vk8B1 TYR 63 HD2 0.08 0.01 -0.07 -0.04 7.15 7.13 1vk8B1 TYR 63 HE2 0.09 0.02 -0.09 -0.04 6.85 6.82 1vk8B1 LEU 64 H 0.13 0.55 -0.23 -0.55 8.37 8.28 1vk8B1 LEU 64 HA 0.06 -0.02 0.36 -0.75 4.35 4.00 1vk8B1 LEU 64 HB2 -0.37 0.14 0.07 -0.04 1.64 1.44 1vk8B1 LEU 64 HB3 -0.59 -0.10 -0.02 -0.04 1.64 0.90 1vk8B1 LEU 64 HG 0.09 0.24 0.02 -0.04 1.64 1.95 1vk8B1 LEU 64 HD13 -0.31 -0.04 -0.12 -0.04 0.93 0.42 1vk8B1 LEU 64 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 1vk8B1 GLU 65 H 0.10 0.41 -0.29 -0.55 8.60 8.26 1vk8B1 GLU 65 HA 0.20 0.21 0.38 -0.75 4.29 4.32 1vk8B1 GLU 65 HB2 0.01 0.14 0.07 -0.04 2.09 2.27 1vk8B1 GLU 65 HB3 0.02 -0.09 -0.03 -0.04 1.99 1.86 1vk8B1 GLU 65 HG2 0.14 -0.03 0.05 -0.04 2.34 2.46 1vk8B1 GLU 65 HG3 0.17 0.23 0.12 -0.04 2.34 2.82 1vk8B1 GLN 66 H -0.29 0.37 -0.30 -0.55 8.47 7.70 1vk8B1 GLN 66 HA -0.22 0.03 0.42 -0.75 4.36 3.83 1vk8B1 GLN 66 HB2 -0.47 -0.07 0.09 -0.04 2.15 1.66 1vk8B1 GLN 66 HB3 -0.35 -0.01 0.09 -0.04 2.02 1.71 1vk8B1 GLN 66 HG2 -1.06 0.42 0.12 -0.04 2.40 1.85 1vk8B1 GLN 66 HG3 -2.34 -0.06 -0.17 -0.04 2.39 -0.23 1vk8B1 GLN 66 HE21 -0.12 -0.10 0.02 -0.04 6.97 6.74 1vk8B1 GLN 66 HE22 -0.57 0.33 0.16 -0.04 7.69 7.57 1vk8B1 PHE 67 H -0.24 0.47 -0.35 -0.55 8.34 7.67 1vk8B1 PHE 67 HA -0.06 0.10 0.76 -0.75 4.62 4.67 1vk8B1 PHE 67 HB2 -0.14 0.12 0.08 -0.04 3.15 3.18 1vk8B1 PHE 67 HB3 -0.08 -0.11 0.07 -0.04 3.06 2.89 1vk8B1 PHE 67 HD2 -0.21 0.01 -0.02 -0.04 7.28 7.02 1vk8B1 PHE 67 HE2 -0.65 -0.00 -0.08 -0.04 7.38 6.61 1vk8B1 PHE 67 HZ -0.17 -0.02 -0.04 -0.04 7.32 7.04 1vk8B1 ALA 68 H 0.07 0.45 -0.07 -0.55 8.40 8.31 1vk8B1 ALA 68 HA 0.10 0.02 0.72 -0.75 4.34 4.42 1vk8B1 ALA 68 HB3 0.15 0.02 -0.17 -0.04 1.41 1.37 1vk8B1 LYS 69 H 0.07 0.13 0.12 -0.55 8.42 8.19 1vk8B1 LYS 69 HA 0.06 0.17 0.46 -0.75 4.32 4.26 1vk8B1 LYS 69 HB2 0.03 -0.03 0.11 -0.04 1.87 1.94 1vk8B1 LYS 69 HB3 0.02 -0.01 0.07 -0.04 1.79 1.82 1vk8B1 LYS 69 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 1vk8B1 LYS 69 HG3 0.02 -0.03 0.04 -0.04 1.46 1.44 1vk8B1 LYS 69 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1vk8B1 LYS 69 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.67 1vk8B1 LYS 69 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 1vk8B1 LYS 69 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1vk8B1 ARG 70 H 0.11 0.14 -0.13 -0.55 8.46 8.03 1vk8B1 ARG 70 HA -0.11 0.19 0.72 -0.75 4.34 4.39 1vk8B1 ARG 70 HB2 -0.01 0.05 -0.10 -0.04 1.90 1.80 1vk8B1 ARG 70 HB3 0.03 -0.04 0.10 -0.04 1.80 1.85 1vk8B1 ARG 70 HG2 -0.00 -0.05 -0.08 -0.04 1.67 1.50 1vk8B1 ARG 70 HG3 -0.05 0.04 -0.05 -0.04 1.67 1.56 1vk8B1 ARG 70 HD2 -0.06 0.07 0.06 -0.04 3.22 3.24 1vk8B1 ARG 70 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1vk8B1 PHE 71 H -0.38 0.36 0.13 -0.55 8.34 7.90 1vk8B1 PHE 71 HA 0.02 0.08 0.52 -0.75 4.62 4.49 1vk8B1 PHE 71 HB2 0.03 0.05 -0.22 -0.04 3.15 2.97 1vk8B1 PHE 71 HB3 0.03 0.01 -0.11 -0.04 3.06 2.96 1vk8B1 PHE 71 HD2 0.04 0.04 -0.56 -0.04 7.28 6.76 1vk8B1 PHE 71 HE2 0.04 0.04 -0.18 -0.04 7.38 7.24 1vk8B1 PHE 71 HZ 0.05 0.09 0.00 -0.04 7.32 7.42 1vk8B1 VAL 72 H 0.17 0.64 0.22 -0.55 8.24 8.72 1vk8B1 VAL 72 HA 0.04 0.12 0.81 -0.75 4.13 4.35 1vk8B1 VAL 72 HB 0.08 0.01 0.18 -0.04 2.12 2.35 1vk8B1 VAL 72 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 1vk8B1 VAL 72 HG23 0.03 0.00 -0.02 -0.04 0.95 0.93 1vk8B1 LEU 73 H 0.10 0.24 0.12 -0.55 8.37 8.29 1vk8B1 LEU 73 HA 0.16 0.29 0.89 -0.75 4.35 4.95 1vk8B1 LEU 73 HB2 0.45 0.02 -0.10 -0.04 1.64 1.97 1vk8B1 LEU 73 HB3 0.19 -0.02 0.10 -0.04 1.64 1.87 1vk8B1 LEU 73 HG 0.14 -0.03 -0.28 -0.04 1.64 1.43 1vk8B1 LEU 73 HD13 0.13 0.03 -0.09 -0.04 0.93 0.96 1vk8B1 LEU 73 HD23 0.22 -0.00 -0.08 -0.04 0.89 0.98 1vk8B1 GLN 74 H 0.08 0.71 0.29 -0.55 8.47 9.01 1vk8B1 GLN 74 HA 0.07 0.15 1.00 -0.75 4.36 4.82 1vk8B1 GLN 74 HB2 0.05 -0.02 0.09 -0.04 2.15 2.23 1vk8B1 GLN 74 HB3 0.05 0.03 -0.05 -0.04 2.02 2.01 1vk8B1 GLN 74 HG2 0.05 0.05 -0.09 -0.04 2.40 2.37 1vk8B1 GLN 74 HG3 0.06 -0.08 -0.37 -0.04 2.39 1.96 1vk8B1 GLN 74 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.90 1vk8B1 GLN 74 HE22 0.03 0.00 -0.06 -0.04 7.69 7.62 1vk8B1 LEU 75 H 0.07 0.22 0.19 -0.55 8.37 8.30 1vk8B1 LEU 75 HA 0.09 0.37 1.00 -0.75 4.35 5.06 1vk8B1 LEU 75 HB2 0.10 -0.03 0.08 -0.04 1.64 1.75 1vk8B1 LEU 75 HB3 0.12 -0.00 -0.05 -0.04 1.64 1.67 1vk8B1 LEU 75 HG 0.09 -0.01 -0.16 -0.04 1.64 1.52 1vk8B1 LEU 75 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.90 1vk8B1 LEU 75 HD23 0.12 0.03 -0.23 -0.04 0.89 0.77 1vk8B1 ASP 76 H 0.08 0.67 0.22 -0.55 8.40 8.82 1vk8B1 ASP 76 HA 0.06 0.12 0.82 -0.75 4.63 4.88 1vk8B1 ASP 76 HB2 0.04 0.03 -0.07 -0.04 2.71 2.67 1vk8B1 ASP 76 HB3 0.05 -0.03 0.14 -0.04 2.70 2.81 1vk8B1 ILE 77 H 0.07 0.21 0.06 -0.55 8.25 8.04 1vk8B1 ILE 77 HA 0.11 0.27 0.90 -0.75 4.18 4.70 1vk8B1 ILE 77 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 1vk8B1 ILE 77 HG12 0.34 0.05 -0.09 -0.04 1.49 1.74 1vk8B1 ILE 77 HG13 0.16 -0.13 -0.27 -0.04 1.21 0.93 1vk8B1 ILE 77 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.66 1vk8B1 ILE 77 HD13 0.26 0.01 -0.06 -0.04 0.88 1.05 1vk8B1 ASP 78 H 0.06 0.64 0.27 -0.55 8.40 8.82 1vk8B1 ASP 78 HA 0.03 0.13 0.85 -0.75 4.63 4.89 1vk8B1 ASP 78 HB2 0.03 0.02 0.03 -0.04 2.71 2.75 1vk8B1 ASP 78 HB3 0.02 -0.11 0.22 -0.04 2.70 2.79 1vk8B1 TYR 79 H 0.08 0.25 0.00 -0.55 8.29 8.08 1vk8B1 TYR 79 HA -0.12 0.11 0.72 -0.75 4.56 4.51 1vk8B1 TYR 79 HB2 -0.25 0.01 -0.07 -0.04 3.06 2.72 1vk8B1 TYR 79 HB3 -0.13 0.01 0.08 -0.04 2.98 2.90 1vk8B1 TYR 79 HD2 -0.46 -0.02 -0.21 -0.04 7.15 6.42 1vk8B1 TYR 79 HE2 -0.20 -0.02 -0.08 -0.04 6.85 6.50 1vk8B1 LYS 80 H -0.40 0.26 0.08 -0.55 8.42 7.80 1vk8B1 LYS 80 HA -0.02 0.15 0.85 -0.75 4.32 4.54 1vk8B1 LYS 80 HB2 -0.05 -0.02 -0.30 -0.04 1.87 1.46 1vk8B1 LYS 80 HB3 -0.10 -0.03 -0.28 -0.04 1.79 1.34 1vk8B1 LYS 80 HG2 -0.04 0.16 -0.15 -0.04 1.46 1.39 1vk8B1 LYS 80 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1vk8B1 LYS 80 HD2 -0.02 -0.10 -0.07 -0.04 1.69 1.46 1vk8B1 LYS 80 HD3 -0.03 0.37 -0.07 -0.04 1.68 1.91 1vk8B1 LYS 80 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1vk8B1 LYS 80 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1vk8B1 ALA 81 H 0.00 0.17 0.08 -0.55 8.40 8.10 1vk8B1 ALA 81 HA -0.06 0.00 0.56 -0.75 4.34 4.09 1vk8B1 ALA 81 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 1vk8B1 GLY 82 H -0.06 0.10 0.23 -0.55 8.43 8.15 1vk8B1 GLY 82 HA2 -0.03 -0.04 0.41 -0.51 4.01 3.84 1vk8B1 GLY 82 HA3 -0.03 0.16 0.62 -0.51 4.01 4.25 1vk8B1 GLY 83 H -0.11 0.36 -0.52 -0.55 8.43 7.62 1vk8B1 GLY 83 HA2 -0.10 0.22 0.41 -0.51 4.01 4.03 1vk8B1 GLY 83 HA3 -0.05 0.04 0.45 -0.51 4.01 3.94 1vk8B1 ILE 84 H -0.06 0.70 0.30 -0.55 8.25 8.65 1vk8B1 ILE 84 HA -0.02 0.08 0.53 -0.75 4.18 4.01 1vk8B1 ILE 84 HB -0.04 0.08 -0.10 -0.04 1.89 1.79 1vk8B1 ILE 84 HG12 -0.00 -0.01 -0.09 -0.04 1.49 1.35 1vk8B1 ILE 84 HG13 0.00 0.03 -0.10 -0.04 1.21 1.10 1vk8B1 ILE 84 HG23 -0.04 -0.04 -0.03 -0.04 0.93 0.78 1vk8B1 ILE 84 HD13 -0.00 0.00 0.01 -0.04 0.88 0.84 1vk8B1 THR 85 H -0.00 0.15 0.10 -0.55 8.28 7.99 1vk8B1 THR 85 HA 0.01 0.30 0.84 -0.75 4.39 4.79 1vk8B1 THR 85 HB 0.01 -0.04 0.08 -0.04 4.32 4.33 1vk8B1 THR 85 HG23 -0.00 0.05 -0.17 -0.04 1.22 1.06 1vk8B1 ILE 86 H 0.02 0.25 0.08 -0.55 8.25 8.05 1vk8B1 ILE 86 HA 0.03 0.12 0.41 -0.75 4.18 3.98 1vk8B1 ILE 86 HB 0.01 -0.02 0.08 -0.04 1.89 1.92 1vk8B1 ILE 86 HG12 0.03 0.01 -0.09 -0.04 1.49 1.41 1vk8B1 ILE 86 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.13 1vk8B1 ILE 86 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 1vk8B1 ILE 86 HD13 0.03 0.04 -0.23 -0.04 0.88 0.68 1vk8B1 GLU 87 H 0.01 0.13 -0.14 -0.55 8.60 8.05 1vk8B1 GLU 87 HA 0.00 0.07 0.26 -0.75 4.29 3.87 1vk8B1 GLU 87 HB2 -0.00 0.07 0.07 -0.04 2.09 2.18 1vk8B1 GLU 87 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 1vk8B1 GLU 87 HG2 -0.01 0.01 -0.23 -0.04 2.34 2.06 1vk8B1 GLU 87 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1vk8B1 GLU 88 H 0.00 0.04 -0.33 -0.55 8.60 7.78 1vk8B1 GLU 88 HA -0.01 0.06 0.30 -0.75 4.29 3.88 1vk8B1 GLU 88 HB2 0.00 0.01 0.09 -0.04 2.09 2.16 1vk8B1 GLU 88 HB3 -0.00 0.07 0.01 -0.04 1.99 2.02 1vk8B1 GLU 88 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 1vk8B1 GLU 88 HG3 -0.01 -0.10 0.01 -0.04 2.34 2.21 1vk8B1 LYS 89 H 0.02 0.30 -0.33 -0.55 8.42 7.86 1vk8B1 LYS 89 HA 0.06 0.09 0.59 -0.75 4.32 4.32 1vk8B1 LYS 89 HB2 0.04 0.09 0.12 -0.04 1.87 2.08 1vk8B1 LYS 89 HB3 0.06 -0.02 -0.02 -0.04 1.79 1.76 1vk8B1 LYS 89 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.42 1vk8B1 LYS 89 HG3 0.03 -0.05 -0.08 -0.04 1.46 1.32 1vk8B1 LYS 89 HD2 0.02 -0.05 -0.14 -0.04 1.69 1.48 1vk8B1 LYS 89 HD3 0.03 0.04 -0.19 -0.04 1.68 1.52 1vk8B1 LYS 89 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.83 1vk8B1 LYS 89 HE3 0.03 0.01 -0.09 -0.04 2.99 2.90 1vk8B1 VAL 90 H 0.04 0.27 -0.07 -0.55 8.24 7.93 1vk8B1 VAL 90 HA 0.25 0.29 1.10 -0.75 4.13 5.01 1vk8B1 VAL 90 HB 0.09 -0.00 -0.06 -0.04 2.12 2.11 1vk8B1 VAL 90 HG13 0.06 0.02 -0.16 -0.04 0.97 0.85 1vk8B1 VAL 90 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 1vk8B1 SER 91 H -0.00 0.58 0.15 -0.55 8.46 8.64 1vk8B1 SER 91 HA -0.00 0.06 0.26 -0.75 4.49 4.05 1vk8B1 SER 91 HB2 -0.03 0.00 0.06 -0.04 3.95 3.94 1vk8B1 SER 91 HB3 -0.01 -0.07 0.17 -0.04 3.93 3.97 1vk8B1 LYS 92 H -0.16 0.16 -0.27 -0.55 8.42 7.60 1vk8B1 LYS 92 HA -0.17 0.05 0.39 -0.75 4.32 3.83 1vk8B1 LYS 92 HB2 -0.27 0.01 0.03 -0.04 1.87 1.60 1vk8B1 LYS 92 HB3 -0.84 0.05 -0.09 -0.04 1.79 0.87 1vk8B1 LYS 92 HG2 -0.36 0.01 -0.02 -0.04 1.46 1.05 1vk8B1 LYS 92 HG3 -0.21 -0.02 0.02 -0.04 1.46 1.21 1vk8B1 LYS 92 HD2 -0.53 0.01 -0.08 -0.04 1.69 1.04 1vk8B1 LYS 92 HD3 -0.18 -0.02 -0.02 -0.04 1.68 1.42 1vk8B1 LYS 92 HE2 -0.19 -0.01 -0.01 -0.04 2.99 2.74 1vk8B1 LYS 92 HE3 -0.43 0.05 -0.05 -0.04 2.99 2.52 1vk8B1 TYR 93 H -0.11 0.40 -0.46 -0.55 8.29 7.57 1vk8B1 TYR 93 HA -0.00 0.14 0.74 -0.75 4.56 4.68 1vk8B1 TYR 93 HB2 -0.00 0.07 0.07 -0.04 3.06 3.16 1vk8B1 TYR 93 HB3 -0.00 -0.04 0.16 -0.04 2.98 3.06 1vk8B1 TYR 93 HD2 -0.00 0.04 0.01 -0.04 7.15 7.16 1vk8B1 TYR 93 HE2 0.00 0.08 -0.00 -0.04 6.85 6.88 1vk8B1 ARG 94 H 0.00 0.43 -0.46 -0.55 8.46 7.88 1vk8B1 ARG 94 HA 0.04 0.16 0.52 -0.75 4.34 4.30 1vk8B1 ARG 94 HB2 0.01 0.01 0.02 -0.04 1.90 1.91 1vk8B1 ARG 94 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 1vk8B1 ARG 94 HG2 0.04 0.04 -0.07 -0.04 1.67 1.65 1vk8B1 ARG 94 HG3 0.08 0.06 -0.52 -0.04 1.67 1.25 1vk8B1 ARG 94 HD2 0.03 -0.07 -0.18 -0.04 3.22 2.96 1vk8B1 ARG 94 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.10