============================================================================= 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. TYR 2 0.840 49.348 206.872-217.820 -99.200 -91.000 PHE 5 1.000 53.148 216.034-205.316 -99.200 -91.000 HIS 12 0.900 49.902 211.976-207.870 -99.200 -91.000 PHE 35 1.000 50.583 224.861-207.041 -99.200 -91.000 PHE 53 1.000 61.610 203.710-205.921 -99.200 -91.000 HIS 66 0.900 45.559 225.575-203.720 -99.200 -91.000 PHE 77 1.000 40.121 209.097-183.162 -99.200 -91.000 HIS 82 0.900 38.126 199.679-164.229 -99.200 -91.000 TYR 83 0.840 44.662 201.482-167.935 -99.200 -91.000 HIS 89 0.900 40.541 212.627-178.451 -99.200 -91.000 TRP 92 1.040 41.620 221.298-184.922 -99.200 -91.000 TRP6 92 1.020 42.733 222.706-186.456 -99.200 -91.000 PHE 93 1.000 46.014 216.641-188.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vhnR1 MET 1 HA -0.14 -0.17 0.22 -0.75 4.52 3.68 2vhnR1 MET 1 HB2 -0.78 0.01 0.18 -0.04 2.15 1.51 2vhnR1 MET 1 HB3 -0.28 -0.07 0.02 -0.04 2.03 1.66 2vhnR1 MET 1 HG2 -0.17 -0.03 0.04 -0.04 2.63 2.43 2vhnR1 MET 1 HG3 -0.28 -0.04 0.03 -0.04 2.56 2.22 2vhnR1 MET 1 HE3 -0.34 0.01 0.03 -0.04 2.10 1.77 2vhnR1 TYR 2 H -0.63 0.47 0.21 -0.55 8.29 7.79 2vhnR1 TYR 2 HA -0.04 -0.11 0.13 -0.75 4.56 3.78 2vhnR1 TYR 2 HB2 -0.03 0.06 0.02 -0.04 3.06 3.08 2vhnR1 TYR 2 HB3 -0.02 -0.21 0.13 -0.04 2.98 2.84 2vhnR1 TYR 2 HD2 -0.01 -0.02 -0.09 -0.04 7.15 7.00 2vhnR1 TYR 2 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 2vhnR1 ALA 3 H 0.12 0.01 -0.01 -0.55 8.40 7.97 2vhnR1 ALA 3 HA -0.32 0.12 0.12 -0.75 4.34 3.51 2vhnR1 ALA 3 HB3 0.06 -0.03 -0.22 -0.04 1.41 1.18 2vhnR1 VAL 4 H -0.43 0.06 -0.04 -0.55 8.24 7.28 2vhnR1 VAL 4 HA -0.01 0.05 0.41 -0.75 4.13 3.83 2vhnR1 VAL 4 HB -0.02 -0.11 0.08 -0.04 2.12 2.03 2vhnR1 VAL 4 HG13 -0.04 0.20 0.17 -0.04 0.97 1.26 2vhnR1 VAL 4 HG23 -0.16 -0.00 -0.18 -0.04 0.95 0.56 2vhnR1 PHE 5 H 0.09 0.15 0.04 -0.55 8.34 8.07 2vhnR1 PHE 5 HA 0.04 -0.00 0.33 -0.75 4.62 4.24 2vhnR1 PHE 5 HB2 0.33 0.00 -0.06 -0.04 3.15 3.38 2vhnR1 PHE 5 HB3 0.52 0.07 -0.21 -0.04 3.06 3.40 2vhnR1 PHE 5 HD2 0.10 -0.00 0.01 -0.04 7.28 7.35 2vhnR1 PHE 5 HE2 0.07 -0.03 -0.01 -0.04 7.38 7.37 2vhnR1 PHE 5 HZ 0.09 0.09 -0.03 -0.04 7.32 7.43 2vhnR1 GLN 6 H -0.25 0.13 0.08 -0.55 8.47 7.88 2vhnR1 GLN 6 HA -0.12 0.14 0.80 -0.75 4.36 4.42 2vhnR1 GLN 6 HB2 -0.08 -0.19 0.17 -0.04 2.15 2.01 2vhnR1 GLN 6 HB3 -0.02 0.11 -0.09 -0.04 2.02 1.98 2vhnR1 GLN 6 HG2 -0.09 0.07 -0.03 -0.04 2.40 2.32 2vhnR1 GLN 6 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 2vhnR1 GLN 6 HE21 0.14 0.05 0.06 -0.04 6.97 7.18 2vhnR1 GLN 6 HE22 0.17 0.01 0.03 -0.04 7.69 7.86 2vhnR1 SER 7 H -0.13 0.11 0.11 -0.55 8.46 8.00 2vhnR1 SER 7 HA -0.12 -0.01 0.42 -0.75 4.49 4.03 2vhnR1 SER 7 HB2 -0.38 -0.01 -0.28 -0.04 3.95 3.23 2vhnR1 SER 7 HB3 -0.36 0.27 0.47 -0.04 3.93 4.28 2vhnR1 GLY 8 H -0.06 0.16 0.13 -0.55 8.43 8.12 2vhnR1 GLY 8 HA2 -0.04 0.03 0.42 -0.51 4.01 3.91 2vhnR1 GLY 8 HA3 -0.06 0.16 0.70 -0.51 4.01 4.30 2vhnR1 GLY 9 H -0.09 -0.32 -0.83 -0.55 8.43 6.65 2vhnR1 GLY 9 HA2 -0.04 -0.01 0.24 -0.51 4.01 3.69 2vhnR1 GLY 9 HA3 -0.05 0.17 0.45 -0.51 4.01 4.07 2vhnR1 LYS 10 H -0.12 -0.30 -0.33 -0.55 8.42 7.13 2vhnR1 LYS 10 HA -0.15 -0.04 0.07 -0.75 4.32 3.45 2vhnR1 LYS 10 HB2 -0.04 0.37 0.42 -0.04 1.87 2.58 2vhnR1 LYS 10 HB3 -0.05 -0.16 -0.27 -0.04 1.79 1.27 2vhnR1 LYS 10 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 2vhnR1 LYS 10 HG3 -0.03 0.08 -0.15 -0.04 1.46 1.32 2vhnR1 LYS 10 HD2 0.02 -0.28 0.14 -0.04 1.69 1.53 2vhnR1 LYS 10 HD3 0.02 0.37 0.18 -0.04 1.68 2.21 2vhnR1 LYS 10 HE2 0.03 -0.02 0.10 -0.04 2.99 3.06 2vhnR1 LYS 10 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 2vhnR1 GLN 11 H -0.02 0.25 -0.14 -0.55 8.47 8.02 2vhnR1 GLN 11 HA -0.02 0.00 0.23 -0.75 4.36 3.82 2vhnR1 GLN 11 HB2 -0.06 0.47 0.54 -0.04 2.15 3.05 2vhnR1 GLN 11 HB3 -0.10 -0.05 -0.03 -0.04 2.02 1.80 2vhnR1 GLN 11 HG2 -0.06 -0.03 -0.03 -0.04 2.40 2.23 2vhnR1 GLN 11 HG3 -0.05 -0.06 -0.15 -0.04 2.39 2.10 2vhnR1 GLN 11 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.86 2vhnR1 GLN 11 HE22 -0.03 -0.04 -0.04 -0.04 7.69 7.53 2vhnR1 HIS 12 H 0.08 0.24 0.12 -0.55 8.41 8.30 2vhnR1 HIS 12 HA 0.04 0.06 0.78 -0.75 4.63 4.75 2vhnR1 HIS 12 HB2 0.09 0.23 -0.37 -0.04 3.26 3.16 2vhnR1 HIS 12 HB3 0.06 -0.08 -0.03 -0.04 3.20 3.11 2vhnR1 HIS 12 HD2 0.05 -0.31 0.21 -0.04 6.97 6.87 2vhnR1 HIS 12 HE1 0.15 0.03 -0.11 -0.04 7.75 7.77 2vhnR1 ARG 13 H 0.24 -0.27 0.25 -0.55 8.46 8.13 2vhnR1 ARG 13 HA 0.08 0.14 0.65 -0.75 4.34 4.46 2vhnR1 ARG 13 HB2 0.03 -0.01 -0.10 -0.04 1.90 1.79 2vhnR1 ARG 13 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 2vhnR1 ARG 13 HG2 0.03 0.10 -0.14 -0.04 1.67 1.62 2vhnR1 ARG 13 HG3 0.04 -0.19 -0.85 -0.04 1.67 0.64 2vhnR1 ARG 13 HD2 0.00 0.01 -0.14 -0.04 3.22 3.06 2vhnR1 ARG 13 HD3 0.00 -0.01 -0.13 -0.04 3.22 3.04 2vhnR1 VAL 14 H 0.25 -0.20 0.18 -0.55 8.24 7.93 2vhnR1 VAL 14 HA 0.09 0.21 0.85 -0.75 4.13 4.52 2vhnR1 VAL 14 HB 0.10 0.10 -0.08 -0.04 2.12 2.20 2vhnR1 VAL 14 HG13 0.03 -0.00 0.01 -0.04 0.97 0.97 2vhnR1 VAL 14 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.82 2vhnR1 SER 15 H 0.10 -0.24 0.19 -0.55 8.46 7.96 2vhnR1 SER 15 HA 0.11 0.16 0.54 -0.75 4.49 4.54 2vhnR1 SER 15 HB2 0.05 -0.09 -0.10 -0.04 3.95 3.78 2vhnR1 SER 15 HB3 -0.01 0.11 -0.09 -0.04 3.93 3.90 2vhnR1 GLU 16 H 0.05 -0.06 0.21 -0.55 8.60 8.25 2vhnR1 GLU 16 HA 0.00 0.26 0.78 -0.75 4.29 4.57 2vhnR1 GLU 16 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 2vhnR1 GLU 16 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 2vhnR1 GLU 16 HG2 0.00 0.02 -0.06 -0.04 2.34 2.27 2vhnR1 GLU 16 HG3 0.02 -0.12 -0.26 -0.04 2.34 1.94 2vhnR1 GLY 17 H 0.05 -0.31 0.09 -0.55 8.43 7.72 2vhnR1 GLY 17 HA2 0.01 0.18 0.78 -0.51 4.01 4.47 2vhnR1 GLY 17 HA3 0.02 -0.02 0.37 -0.51 4.01 3.88 2vhnR1 GLN 18 H 0.01 0.09 0.14 -0.55 8.47 8.16 2vhnR1 GLN 18 HA 0.02 0.41 1.10 -0.75 4.36 5.14 2vhnR1 GLN 18 HB2 0.01 -0.01 -0.29 -0.04 2.15 1.81 2vhnR1 GLN 18 HB3 0.01 -0.05 -0.49 -0.04 2.02 1.45 2vhnR1 GLN 18 HG2 -0.01 -0.08 -0.14 -0.04 2.40 2.13 2vhnR1 GLN 18 HG3 -0.00 -0.09 -0.03 -0.04 2.39 2.23 2vhnR1 GLN 18 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 2vhnR1 GLN 18 HE22 -0.01 -0.13 -0.12 -0.04 7.69 7.38 2vhnR1 THR 19 H 0.01 0.61 0.18 -0.55 8.28 8.53 2vhnR1 THR 19 HA -0.02 0.04 0.49 -0.75 4.39 4.16 2vhnR1 THR 19 HB -0.06 -0.01 0.06 -0.04 4.32 4.27 2vhnR1 THR 19 HG23 -0.06 -0.03 -0.22 -0.04 1.22 0.87 2vhnR1 VAL 20 H -0.02 0.09 0.09 -0.55 8.24 7.85 2vhnR1 VAL 20 HA 0.03 0.46 0.83 -0.75 4.13 4.70 2vhnR1 VAL 20 HB 0.01 0.02 -0.16 -0.04 2.12 1.95 2vhnR1 VAL 20 HG13 0.03 -0.03 -0.39 -0.04 0.97 0.54 2vhnR1 VAL 20 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.89 2vhnR1 ARG 21 H 0.04 0.76 0.35 -0.55 8.46 9.06 2vhnR1 ARG 21 HA -0.04 0.15 0.88 -0.75 4.34 4.57 2vhnR1 ARG 21 HB2 0.02 0.10 0.04 -0.04 1.90 2.02 2vhnR1 ARG 21 HB3 -0.04 -0.16 -0.02 -0.04 1.80 1.54 2vhnR1 ARG 21 HG2 -0.05 0.05 -0.27 -0.04 1.67 1.35 2vhnR1 ARG 21 HG3 -0.14 -0.02 -0.03 -0.04 1.67 1.43 2vhnR1 ARG 21 HD2 -0.15 0.02 0.11 -0.04 3.22 3.15 2vhnR1 ARG 21 HD3 -0.10 0.05 -0.00 -0.04 3.22 3.12 2vhnR1 LEU 22 H -0.03 0.15 0.09 -0.55 8.37 8.03 2vhnR1 LEU 22 HA 0.02 0.09 0.35 -0.75 4.35 4.05 2vhnR1 LEU 22 HB2 0.04 -0.06 0.12 -0.04 1.64 1.69 2vhnR1 LEU 22 HB3 0.00 0.07 0.14 -0.04 1.64 1.81 2vhnR1 LEU 22 HG -0.01 0.03 -0.11 -0.04 1.64 1.51 2vhnR1 LEU 22 HD13 -0.00 -0.08 0.03 -0.04 0.93 0.84 2vhnR1 LEU 22 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.69 2vhnR1 GLU 23 H 0.03 -0.12 -0.02 -0.55 8.60 7.94 2vhnR1 GLU 23 HA 0.06 0.21 0.42 -0.75 4.29 4.22 2vhnR1 GLU 23 HB2 0.06 0.29 -0.22 -0.04 2.09 2.18 2vhnR1 GLU 23 HB3 0.04 -0.17 -0.03 -0.04 1.99 1.78 2vhnR1 GLU 23 HG2 0.04 0.00 -0.31 -0.04 2.34 2.03 2vhnR1 GLU 23 HG3 0.06 0.05 -0.11 -0.04 2.34 2.31 2vhnR1 LYS 24 H 0.02 0.01 0.10 -0.55 8.42 7.99 2vhnR1 LYS 24 HA 0.01 -0.02 0.36 -0.75 4.32 3.91 2vhnR1 LYS 24 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 2vhnR1 LYS 24 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2vhnR1 LYS 24 HG2 0.03 -0.21 -1.02 -0.04 1.46 0.22 2vhnR1 LYS 24 HG3 0.04 0.15 -0.08 -0.04 1.46 1.53 2vhnR1 LYS 24 HD2 0.05 0.08 -0.06 -0.04 1.69 1.72 2vhnR1 LYS 24 HD3 0.01 -0.10 -0.07 -0.04 1.68 1.48 2vhnR1 LYS 24 HE2 -0.00 -0.15 -0.21 -0.04 2.99 2.59 2vhnR1 LYS 24 HE3 0.06 0.14 -0.19 -0.04 2.99 2.96 2vhnR1 LEU 25 H 0.01 0.11 -0.06 -0.55 8.37 7.88 2vhnR1 LEU 25 HA -0.00 0.17 0.40 -0.75 4.35 4.16 2vhnR1 LEU 25 HB2 0.02 -0.00 0.02 -0.04 1.64 1.63 2vhnR1 LEU 25 HB3 0.01 0.01 0.09 -0.04 1.64 1.70 2vhnR1 LEU 25 HG 0.00 0.03 0.14 -0.04 1.64 1.77 2vhnR1 LEU 25 HD13 0.01 0.00 0.03 -0.04 0.93 0.94 2vhnR1 LEU 25 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 2vhnR1 ASP 26 H -0.02 0.10 -0.83 -0.55 8.40 7.10 2vhnR1 ASP 26 HA -0.03 0.05 0.62 -0.75 4.63 4.51 2vhnR1 ASP 26 HB2 -0.06 0.12 0.04 -0.04 2.71 2.77 2vhnR1 ASP 26 HB3 -0.03 -0.04 0.12 -0.04 2.70 2.71 2vhnR1 ILE 27 H -0.05 0.03 -0.20 -0.55 8.25 7.49 2vhnR1 ILE 27 HA -0.05 -0.07 0.28 -0.75 4.18 3.58 2vhnR1 ILE 27 HB -0.04 0.06 -0.64 -0.04 1.89 1.22 2vhnR1 ILE 27 HG12 -0.02 -0.11 0.05 -0.04 1.49 1.36 2vhnR1 ILE 27 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.15 2vhnR1 ILE 27 HG23 -0.07 0.03 -0.12 -0.04 0.93 0.73 2vhnR1 ILE 27 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.80 2vhnR1 ALA 28 H -0.10 -0.27 0.21 -0.55 8.40 7.69 2vhnR1 ALA 28 HA -0.27 0.13 0.22 -0.75 4.34 3.66 2vhnR1 ALA 28 HB3 -0.80 0.01 -0.11 -0.04 1.41 0.47 2vhnR1 THR 29 H -0.04 -0.20 0.15 -0.55 8.28 7.64 2vhnR1 THR 29 HA 0.08 -0.04 0.34 -0.75 4.39 4.02 2vhnR1 THR 29 HB 0.05 -0.24 0.18 -0.04 4.32 4.27 2vhnR1 THR 29 HG23 0.01 -0.04 0.02 -0.04 1.22 1.16 2vhnR1 GLY 30 H 0.07 -0.05 0.16 -0.55 8.43 8.07 2vhnR1 GLY 30 HA2 0.08 0.04 0.49 -0.51 4.01 4.10 2vhnR1 GLY 30 HA3 0.06 -0.13 0.43 -0.51 4.01 3.87 2vhnR1 GLU 31 H 0.07 -0.04 0.10 -0.55 8.60 8.19 2vhnR1 GLU 31 HA 0.11 0.09 0.87 -0.75 4.29 4.61 2vhnR1 GLU 31 HB2 0.06 -0.07 0.13 -0.04 2.09 2.17 2vhnR1 GLU 31 HB3 0.08 0.03 -0.03 -0.04 1.99 2.02 2vhnR1 GLU 31 HG2 0.05 0.03 0.08 -0.04 2.34 2.47 2vhnR1 GLU 31 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 2vhnR1 THR 32 H 0.22 -0.06 0.12 -0.55 8.28 8.01 2vhnR1 THR 32 HA 0.35 0.28 0.09 -0.75 4.39 4.35 2vhnR1 THR 32 HB 1.13 0.04 0.09 -0.04 4.32 5.53 2vhnR1 THR 32 HG23 0.27 0.02 0.15 -0.04 1.22 1.62 2vhnR1 VAL 33 H 0.41 0.17 0.15 -0.55 8.24 8.42 2vhnR1 VAL 33 HA -0.07 0.07 0.61 -0.75 4.13 3.99 2vhnR1 VAL 33 HB -0.24 0.18 -0.44 -0.04 2.12 1.59 2vhnR1 VAL 33 HG13 -0.92 0.08 -0.10 -0.04 0.97 -0.01 2vhnR1 VAL 33 HG23 -0.20 -0.21 0.14 -0.04 0.95 0.65 2vhnR1 GLU 34 H -0.25 0.20 0.17 -0.55 8.60 8.17 2vhnR1 GLU 34 HA 0.01 0.11 0.85 -0.75 4.29 4.52 2vhnR1 GLU 34 HB2 -0.10 0.01 0.16 -0.04 2.09 2.11 2vhnR1 GLU 34 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.98 2vhnR1 GLU 34 HG2 -0.05 -0.04 -0.03 -0.04 2.34 2.18 2vhnR1 GLU 34 HG3 -0.05 0.02 0.06 -0.04 2.34 2.32 2vhnR1 PHE 35 H 0.19 0.13 0.10 -0.55 8.34 8.21 2vhnR1 PHE 35 HA 0.02 0.24 0.70 -0.75 4.62 4.83 2vhnR1 PHE 35 HB2 -0.01 -0.18 0.30 -0.04 3.15 3.22 2vhnR1 PHE 35 HB3 -0.00 0.03 0.18 -0.04 3.06 3.23 2vhnR1 PHE 35 HD2 0.03 -0.08 0.01 -0.04 7.28 7.21 2vhnR1 PHE 35 HE2 0.06 -0.11 0.05 -0.04 7.38 7.34 2vhnR1 PHE 35 HZ 0.11 -0.12 -0.06 -0.04 7.32 7.21 2vhnR1 ALA 36 H 0.02 0.15 -0.00 -0.55 8.40 8.03 2vhnR1 ALA 36 HA 0.06 0.01 0.39 -0.75 4.34 4.05 2vhnR1 ALA 36 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 2vhnR1 GLU 37 H 0.07 0.03 0.03 -0.55 8.60 8.18 2vhnR1 GLU 37 HA 0.25 -0.13 0.45 -0.75 4.29 4.10 2vhnR1 GLU 37 HB2 -0.15 -0.15 0.04 -0.04 2.09 1.79 2vhnR1 GLU 37 HB3 0.21 0.29 0.27 -0.04 1.99 2.72 2vhnR1 GLU 37 HG2 -0.02 0.55 -0.16 -0.04 2.34 2.67 2vhnR1 GLU 37 HG3 -0.06 0.16 0.25 -0.04 2.34 2.64 2vhnR1 VAL 38 H 0.12 0.09 0.18 -0.55 8.24 8.07 2vhnR1 VAL 38 HA 0.02 0.31 0.67 -0.75 4.13 4.38 2vhnR1 VAL 38 HB 0.03 -0.10 0.11 -0.04 2.12 2.12 2vhnR1 VAL 38 HG13 0.03 0.01 0.00 -0.04 0.97 0.97 2vhnR1 VAL 38 HG23 0.06 0.01 0.08 -0.04 0.95 1.06 2vhnR1 LEU 39 H 0.01 0.45 0.31 -0.55 8.37 8.59 2vhnR1 LEU 39 HA -0.01 0.10 0.47 -0.75 4.35 4.16 2vhnR1 LEU 39 HB2 -0.00 0.00 0.38 -0.04 1.64 1.98 2vhnR1 LEU 39 HB3 0.00 0.32 -0.11 -0.04 1.64 1.81 2vhnR1 LEU 39 HG -0.02 0.06 0.05 -0.04 1.64 1.68 2vhnR1 LEU 39 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.79 2vhnR1 LEU 39 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2vhnR1 MET 40 H 0.02 -0.10 -0.69 -0.55 8.47 7.15 2vhnR1 MET 40 HA 0.02 0.08 0.43 -0.75 4.52 4.29 2vhnR1 MET 40 HB2 0.03 0.04 0.04 -0.04 2.15 2.23 2vhnR1 MET 40 HB3 0.04 -0.11 -0.03 -0.04 2.03 1.88 2vhnR1 MET 40 HG2 0.03 -0.05 -0.22 -0.04 2.63 2.35 2vhnR1 MET 40 HG3 0.02 0.01 -0.01 -0.04 2.56 2.54 2vhnR1 MET 40 HE3 0.03 0.02 0.01 -0.04 2.10 2.12 2vhnR1 ILE 41 H 0.02 0.26 -0.49 -0.55 8.25 7.49 2vhnR1 ILE 41 HA -0.02 -0.07 0.24 -0.75 4.18 3.57 2vhnR1 ILE 41 HB 0.04 0.05 0.07 -0.04 1.89 2.01 2vhnR1 ILE 41 HG12 0.04 -0.30 -0.43 -0.04 1.49 0.76 2vhnR1 ILE 41 HG13 -0.05 0.03 -0.31 -0.04 1.21 0.84 2vhnR1 ILE 41 HG23 -0.03 -0.01 0.06 -0.04 0.93 0.91 2vhnR1 ILE 41 HD13 0.01 0.00 -0.33 -0.04 0.88 0.52 2vhnR1 ALA 42 H -0.20 0.10 0.11 -0.55 8.40 7.87 2vhnR1 ALA 42 HA -0.47 0.04 0.65 -0.75 4.34 3.81 2vhnR1 ALA 42 HB3 -1.37 0.00 0.15 -0.04 1.41 0.16 2vhnR1 ASN 43 H -0.13 0.47 -0.72 -0.55 8.53 7.60 2vhnR1 ASN 43 HA -0.10 0.11 0.91 -0.75 4.76 4.93 2vhnR1 ASN 43 HB2 -0.04 -0.09 0.05 -0.04 2.88 2.75 2vhnR1 ASN 43 HB3 -0.02 0.05 0.03 -0.04 2.79 2.81 2vhnR1 ASN 43 HD21 0.04 0.06 0.02 -0.04 7.03 7.12 2vhnR1 ASN 43 HD22 0.02 0.04 -0.21 -0.04 7.74 7.54 2vhnR1 GLY 44 H 0.05 0.09 -0.06 -0.55 8.43 7.96 2vhnR1 GLY 44 HA2 0.06 0.67 0.58 -0.51 4.01 4.80 2vhnR1 GLY 44 HA3 0.09 -0.19 0.20 -0.51 4.01 3.61 2vhnR1 GLU 45 H 0.03 0.38 -0.45 -0.55 8.60 8.01 2vhnR1 GLU 45 HA 0.07 0.10 0.56 -0.75 4.29 4.28 2vhnR1 GLU 45 HB2 0.06 -0.07 -0.22 -0.04 2.09 1.82 2vhnR1 GLU 45 HB3 0.08 -0.03 0.01 -0.04 1.99 2.02 2vhnR1 GLU 45 HG2 0.24 0.10 -0.20 -0.04 2.34 2.44 2vhnR1 GLU 45 HG3 0.08 -0.03 -0.03 -0.04 2.34 2.31 2vhnR1 GLU 46 H 0.04 0.19 -0.00 -0.55 8.60 8.29 2vhnR1 GLU 46 HA -0.04 0.14 0.30 -0.75 4.29 3.93 2vhnR1 GLU 46 HB2 -0.02 0.20 0.26 -0.04 2.09 2.49 2vhnR1 GLU 46 HB3 -0.05 -0.07 0.13 -0.04 1.99 1.96 2vhnR1 GLU 46 HG2 0.01 -0.13 -0.24 -0.04 2.34 1.94 2vhnR1 GLU 46 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.27 2vhnR1 VAL 47 H -0.05 0.29 0.28 -0.55 8.24 8.21 2vhnR1 VAL 47 HA -0.41 0.14 0.99 -0.75 4.13 4.09 2vhnR1 VAL 47 HB -0.18 0.14 0.02 -0.04 2.12 2.06 2vhnR1 VAL 47 HG13 -0.06 -0.07 0.19 -0.04 0.97 0.99 2vhnR1 VAL 47 HG23 -0.15 -0.04 0.13 -0.04 0.95 0.85 2vhnR1 LYS 48 H -0.05 0.05 0.19 -0.55 8.42 8.06 2vhnR1 LYS 48 HA 0.05 0.13 0.65 -0.75 4.32 4.39 2vhnR1 LYS 48 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.90 2vhnR1 LYS 48 HB3 0.01 0.00 0.06 -0.04 1.79 1.83 2vhnR1 LYS 48 HG2 0.03 0.04 0.05 -0.04 1.46 1.53 2vhnR1 LYS 48 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.45 2vhnR1 LYS 48 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2vhnR1 LYS 48 HD3 0.01 0.00 0.03 -0.04 1.68 1.67 2vhnR1 LYS 48 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 2vhnR1 LYS 48 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2vhnR1 ILE 49 H -0.01 -0.06 0.02 -0.55 8.25 7.64 2vhnR1 ILE 49 HA 0.01 0.12 0.74 -0.75 4.18 4.30 2vhnR1 ILE 49 HB 0.01 -0.06 0.04 -0.04 1.89 1.83 2vhnR1 ILE 49 HG12 -0.02 -0.11 0.08 -0.04 1.49 1.40 2vhnR1 ILE 49 HG13 -0.01 0.23 -0.21 -0.04 1.21 1.18 2vhnR1 ILE 49 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2vhnR1 ILE 49 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 2vhnR1 GLY 50 H 0.02 -0.02 0.05 -0.55 8.43 7.93 2vhnR1 GLY 50 HA2 0.04 0.22 0.13 -0.51 4.01 3.89 2vhnR1 GLY 50 HA3 0.03 -0.13 0.33 -0.51 4.01 3.73 2vhnR1 VAL 51 H 0.04 0.00 -0.01 -0.55 8.24 7.73 2vhnR1 VAL 51 HA 0.04 -0.05 0.29 -0.75 4.13 3.65 2vhnR1 VAL 51 HB 0.02 0.36 0.52 -0.04 2.12 2.97 2vhnR1 VAL 51 HG13 0.01 0.02 -0.05 -0.04 0.97 0.92 2vhnR1 VAL 51 HG23 0.01 -0.07 -0.18 -0.04 0.95 0.66 2vhnR1 PRO 52 HA 0.24 0.07 0.15 -0.51 4.44 4.39 2vhnR1 PRO 52 HB2 0.14 -0.10 0.11 -0.04 2.28 2.39 2vhnR1 PRO 52 HB3 0.10 0.04 0.09 -0.04 2.02 2.21 2vhnR1 PRO 52 HG2 0.05 0.08 -0.02 -0.04 2.03 2.11 2vhnR1 PRO 52 HG3 0.05 0.00 0.05 -0.04 2.03 2.09 2vhnR1 PRO 52 HD2 0.06 0.15 -0.08 -0.04 3.68 3.77 2vhnR1 PRO 52 HD3 0.04 0.03 0.16 -0.04 3.65 3.84 2vhnR1 PHE 53 H 0.32 0.10 0.05 -0.55 8.34 8.26 2vhnR1 PHE 53 HA 0.02 0.06 0.45 -0.75 4.62 4.39 2vhnR1 PHE 53 HB2 0.01 -0.03 0.15 -0.04 3.15 3.24 2vhnR1 PHE 53 HB3 0.01 0.04 -0.01 -0.04 3.06 3.07 2vhnR1 PHE 53 HD2 0.01 -0.11 -0.10 -0.04 7.28 7.05 2vhnR1 PHE 53 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 2vhnR1 PHE 53 HZ 0.01 -0.00 0.02 -0.04 7.32 7.31 2vhnR1 VAL 54 H 0.01 0.38 -0.21 -0.55 8.24 7.87 2vhnR1 VAL 54 HA 0.03 -0.08 0.40 -0.75 4.13 3.71 2vhnR1 VAL 54 HB 0.07 0.14 0.20 -0.04 2.12 2.49 2vhnR1 VAL 54 HG13 0.04 -0.04 0.04 -0.04 0.97 0.96 2vhnR1 VAL 54 HG23 0.06 -0.04 -0.05 -0.04 0.95 0.88 2vhnR1 ASP 55 H 0.02 0.44 -0.05 -0.55 8.40 8.27 2vhnR1 ASP 55 HA 0.03 0.09 0.31 -0.75 4.63 4.30 2vhnR1 ASP 55 HB2 0.02 0.21 -0.02 -0.04 2.71 2.88 2vhnR1 ASP 55 HB3 0.01 -0.22 0.10 -0.04 2.70 2.55 2vhnR1 GLY 56 H 0.01 0.07 -0.00 -0.55 8.43 7.96 2vhnR1 GLY 56 HA2 0.01 0.16 0.54 -0.51 4.01 4.21 2vhnR1 GLY 56 HA3 0.00 -0.04 0.38 -0.51 4.01 3.84 2vhnR1 GLY 57 H -0.00 0.16 0.13 -0.55 8.43 8.17 2vhnR1 GLY 57 HA2 -0.01 0.01 0.42 -0.51 4.01 3.92 2vhnR1 GLY 57 HA3 -0.01 0.11 0.58 -0.51 4.01 4.19 2vhnR1 VAL 58 H 0.00 0.16 -0.11 -0.55 8.24 7.75 2vhnR1 VAL 58 HA 0.01 0.11 0.79 -0.75 4.13 4.28 2vhnR1 VAL 58 HB 0.01 0.16 -0.08 -0.04 2.12 2.16 2vhnR1 VAL 58 HG13 0.01 -0.02 0.06 -0.04 0.97 0.97 2vhnR1 VAL 58 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 2vhnR1 ILE 59 H 0.01 0.17 0.08 -0.55 8.25 7.95 2vhnR1 ILE 59 HA 0.01 0.02 0.28 -0.75 4.18 3.74 2vhnR1 ILE 59 HB 0.01 0.28 0.49 -0.04 1.89 2.62 2vhnR1 ILE 59 HG12 0.01 -0.03 -0.47 -0.04 1.49 0.95 2vhnR1 ILE 59 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 2vhnR1 ILE 59 HG23 0.01 -0.01 0.11 -0.04 0.93 1.00 2vhnR1 ILE 59 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2vhnR1 LYS 60 H 0.00 -0.04 -0.52 -0.55 8.42 7.31 2vhnR1 LYS 60 HA 0.00 0.20 0.57 -0.75 4.32 4.34 2vhnR1 LYS 60 HB2 -0.00 0.09 -0.27 -0.04 1.87 1.65 2vhnR1 LYS 60 HB3 -0.00 -0.19 -0.07 -0.04 1.79 1.48 2vhnR1 LYS 60 HG2 -0.01 0.11 -0.35 -0.04 1.46 1.17 2vhnR1 LYS 60 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.34 2vhnR1 LYS 60 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 2vhnR1 LYS 60 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.50 2vhnR1 LYS 60 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 2vhnR1 LYS 60 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2vhnR1 ALA 61 H -0.01 -0.05 0.02 -0.55 8.40 7.82 2vhnR1 ALA 61 HA -0.02 -0.04 0.54 -0.75 4.34 4.06 2vhnR1 ALA 61 HB3 -0.01 0.20 0.22 -0.04 1.41 1.78 2vhnR1 GLU 62 H -0.04 0.40 0.57 -0.55 8.60 8.98 2vhnR1 GLU 62 HA -0.07 -0.00 0.86 -0.75 4.29 4.32 2vhnR1 GLU 62 HB2 -0.15 0.21 0.17 -0.04 2.09 2.28 2vhnR1 GLU 62 HB3 -0.10 -0.01 -0.02 -0.04 1.99 1.81 2vhnR1 GLU 62 HG2 -0.09 -0.17 -0.13 -0.04 2.34 1.91 2vhnR1 GLU 62 HG3 -0.16 0.20 -0.01 -0.04 2.34 2.32 2vhnR1 VAL 63 H -0.08 0.38 0.34 -0.55 8.24 8.33 2vhnR1 VAL 63 HA -0.03 0.25 0.96 -0.75 4.13 4.56 2vhnR1 VAL 63 HB -0.01 -0.06 0.00 -0.04 2.12 2.01 2vhnR1 VAL 63 HG13 -0.06 -0.02 -0.01 -0.04 0.97 0.84 2vhnR1 VAL 63 HG23 0.06 -0.08 0.16 -0.04 0.95 1.05 2vhnR1 VAL 64 H -0.16 0.20 0.26 -0.55 8.24 7.98 2vhnR1 VAL 64 HA -0.23 -0.85 1.07 -0.75 4.13 3.36 2vhnR1 VAL 64 HB -0.26 0.10 -0.11 -0.04 2.12 1.81 2vhnR1 VAL 64 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.76 2vhnR1 VAL 64 HG23 -0.18 0.04 -0.24 -0.04 0.95 0.52 2vhnR1 ALA 65 H -0.26 -0.17 -0.14 -0.55 8.40 7.28 2vhnR1 ALA 65 HA -0.49 0.19 0.47 -0.75 4.34 3.75 2vhnR1 ALA 65 HB3 -0.12 -0.01 0.08 -0.04 1.41 1.32 2vhnR1 HIS 66 H -0.05 0.18 0.13 -0.55 8.41 8.13 2vhnR1 HIS 66 HA 0.06 -0.19 0.52 -0.75 4.63 4.26 2vhnR1 HIS 66 HB2 0.45 0.12 0.12 -0.04 3.26 3.91 2vhnR1 HIS 66 HB3 0.44 -0.04 -0.45 -0.04 3.20 3.11 2vhnR1 HIS 66 HD2 0.20 -0.23 -0.08 -0.04 6.97 6.82 2vhnR1 HIS 66 HE1 0.07 -0.23 -0.37 -0.04 7.75 7.19 2vhnR1 GLY 67 H -0.06 -0.20 0.19 -0.55 8.43 7.82 2vhnR1 GLY 67 HA2 -0.19 0.15 0.21 -0.51 4.01 3.66 2vhnR1 GLY 67 HA3 -0.11 -0.13 0.41 -0.51 4.01 3.67 2vhnR1 ARG 68 H -0.06 0.05 0.15 -0.55 8.46 8.04 2vhnR1 ARG 68 HA -0.03 0.11 0.46 -0.75 4.34 4.12 2vhnR1 ARG 68 HB2 0.01 -0.08 0.22 -0.04 1.90 2.01 2vhnR1 ARG 68 HB3 0.03 -0.01 0.04 -0.04 1.80 1.83 2vhnR1 ARG 68 HG2 -0.00 0.05 0.08 -0.04 1.67 1.76 2vhnR1 ARG 68 HG3 -0.01 -0.02 0.10 -0.04 1.67 1.70 2vhnR1 ARG 68 HD2 0.02 0.03 0.05 -0.04 3.22 3.27 2vhnR1 ARG 68 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 2vhnR1 GLY 69 H 0.07 -0.02 0.06 -0.55 8.43 8.00 2vhnR1 GLY 69 HA2 0.33 -0.04 0.03 -0.51 4.01 3.82 2vhnR1 GLY 69 HA3 0.29 0.29 0.70 -0.51 4.01 4.78 2vhnR1 GLU 70 H 0.08 0.02 0.14 -0.55 8.60 8.29 2vhnR1 GLU 70 HA 0.10 0.27 0.69 -0.75 4.29 4.60 2vhnR1 GLU 70 HB2 0.07 -0.01 -0.04 -0.04 2.09 2.07 2vhnR1 GLU 70 HB3 0.09 -0.18 0.15 -0.04 1.99 2.01 2vhnR1 GLU 70 HG2 0.07 -0.02 -0.08 -0.04 2.34 2.27 2vhnR1 GLU 70 HG3 0.10 0.39 -1.10 -0.04 2.34 1.68 2vhnR1 LYS 71 H 0.11 0.04 0.09 -0.55 8.42 8.10 2vhnR1 LYS 71 HA 0.06 -0.08 0.38 -0.75 4.32 3.93 2vhnR1 LYS 71 HB2 0.07 0.22 0.45 -0.04 1.87 2.56 2vhnR1 LYS 71 HB3 0.05 0.05 0.09 -0.04 1.79 1.94 2vhnR1 LYS 71 HG2 0.05 -0.03 -0.41 -0.04 1.46 1.03 2vhnR1 LYS 71 HG3 0.03 0.01 -0.05 -0.04 1.46 1.42 2vhnR1 LYS 71 HD2 0.05 -0.08 -0.07 -0.04 1.69 1.55 2vhnR1 LYS 71 HD3 0.04 0.01 -0.11 -0.04 1.68 1.57 2vhnR1 LYS 71 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2vhnR1 LYS 71 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2vhnR1 VAL 72 H 0.04 0.05 0.13 -0.55 8.24 7.92 2vhnR1 VAL 72 HA 0.33 0.05 0.34 -0.75 4.13 4.09 2vhnR1 VAL 72 HB -0.13 -0.03 0.12 -0.04 2.12 2.04 2vhnR1 VAL 72 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.72 2vhnR1 VAL 72 HG23 -0.34 -0.06 0.10 -0.04 0.95 0.61 2vhnR1 LYS 73 H 0.27 0.10 0.21 -0.55 8.42 8.44 2vhnR1 LYS 73 HA 0.10 0.23 0.99 -0.75 4.32 4.88 2vhnR1 LYS 73 HB2 0.26 -0.43 0.05 -0.04 1.87 1.71 2vhnR1 LYS 73 HB3 0.14 0.09 -0.10 -0.04 1.79 1.88 2vhnR1 LYS 73 HG2 0.10 0.01 -0.03 -0.04 1.46 1.51 2vhnR1 LYS 73 HG3 0.08 -0.00 0.09 -0.04 1.46 1.59 2vhnR1 LYS 73 HD2 0.19 -0.34 -0.89 -0.04 1.69 0.60 2vhnR1 LYS 73 HD3 0.15 0.17 -0.01 -0.04 1.68 1.95 2vhnR1 LYS 73 HE2 0.07 -0.10 -0.01 -0.04 2.99 2.91 2vhnR1 LYS 73 HE3 0.07 -0.01 0.04 -0.04 2.99 3.05 2vhnR1 ILE 74 H 0.05 0.29 0.25 -0.55 8.25 8.28 2vhnR1 ILE 74 HA 0.05 0.16 0.38 -0.75 4.18 4.01 2vhnR1 ILE 74 HB 0.01 0.04 0.14 -0.04 1.89 2.04 2vhnR1 ILE 74 HG12 -0.02 -0.13 0.10 -0.04 1.49 1.39 2vhnR1 ILE 74 HG13 -0.00 0.05 0.15 -0.04 1.21 1.36 2vhnR1 ILE 74 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.87 2vhnR1 ILE 74 HD13 -0.01 0.01 0.03 -0.04 0.88 0.87 2vhnR1 VAL 75 H -0.03 0.14 0.08 -0.55 8.24 7.88 2vhnR1 VAL 75 HA -0.12 -0.00 0.32 -0.75 4.13 3.57 2vhnR1 VAL 75 HB -0.10 -0.00 0.14 -0.04 2.12 2.11 2vhnR1 VAL 75 HG13 -0.03 0.10 0.22 -0.04 0.97 1.22 2vhnR1 VAL 75 HG23 0.05 0.01 -0.46 -0.04 0.95 0.50 2vhnR1 LYS 76 H -0.19 0.09 0.16 -0.55 8.42 7.93 2vhnR1 LYS 76 HA -0.06 0.20 0.08 -0.75 4.32 3.78 2vhnR1 LYS 76 HB2 -0.06 -0.00 0.28 -0.04 1.87 2.04 2vhnR1 LYS 76 HB3 -0.07 0.07 0.10 -0.04 1.79 1.85 2vhnR1 LYS 76 HG2 0.02 0.38 0.06 -0.04 1.46 1.88 2vhnR1 LYS 76 HG3 -0.02 -0.53 0.20 -0.04 1.46 1.06 2vhnR1 LYS 76 HD2 -0.02 -0.01 0.09 -0.04 1.69 1.72 2vhnR1 LYS 76 HD3 -0.02 0.06 0.05 -0.04 1.68 1.72 2vhnR1 LYS 76 HE2 0.05 0.06 -0.03 -0.04 2.99 3.03 2vhnR1 LYS 76 HE3 0.02 -0.01 0.15 -0.04 2.99 3.11 2vhnR1 PHE 77 H -0.03 0.12 0.25 -0.55 8.34 8.13 2vhnR1 PHE 77 HA 0.11 0.03 0.31 -0.75 4.62 4.31 2vhnR1 PHE 77 HB2 0.93 0.10 0.49 -0.04 3.15 4.63 2vhnR1 PHE 77 HB3 0.24 -0.28 0.30 -0.04 3.06 3.28 2vhnR1 PHE 77 HD2 0.17 0.01 0.10 -0.04 7.28 7.53 2vhnR1 PHE 77 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.34 2vhnR1 PHE 77 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 2vhnR1 ARG 78 H 0.48 0.21 0.17 -0.55 8.46 8.76 2vhnR1 ARG 78 HA 0.44 0.04 0.29 -0.75 4.34 4.35 2vhnR1 ARG 78 HB2 0.14 0.01 -0.07 -0.04 1.90 1.93 2vhnR1 ARG 78 HB3 0.12 -0.02 0.01 -0.04 1.80 1.87 2vhnR1 ARG 78 HG2 0.10 0.17 0.29 -0.04 1.67 2.18 2vhnR1 ARG 78 HG3 0.06 0.02 0.22 -0.04 1.67 1.93 2vhnR1 ARG 78 HD2 0.07 -0.04 0.07 -0.04 3.22 3.28 2vhnR1 ARG 78 HD3 0.09 0.07 0.25 -0.04 3.22 3.59 2vhnR1 ARG 79 H 0.13 0.30 0.02 -0.55 8.46 8.35 2vhnR1 ARG 79 HA 0.04 0.04 0.24 -0.75 4.34 3.91 2vhnR1 ARG 79 HB2 -0.04 0.26 0.31 -0.04 1.90 2.39 2vhnR1 ARG 79 HB3 -0.08 -0.03 -0.14 -0.04 1.80 1.51 2vhnR1 ARG 79 HG2 -0.03 -0.40 0.18 -0.04 1.67 1.39 2vhnR1 ARG 79 HG3 -0.08 0.08 0.03 -0.04 1.67 1.65 2vhnR1 ARG 79 HD2 -0.03 0.10 -0.79 -0.04 3.22 2.47 2vhnR1 ARG 79 HD3 -0.09 0.02 -0.12 -0.04 3.22 3.00 2vhnR1 ARG 80 H 0.01 -0.21 0.21 -0.55 8.46 7.92 2vhnR1 ARG 80 HA 0.02 0.07 0.28 -0.75 4.34 3.96 2vhnR1 ARG 80 HB2 0.04 -0.17 0.14 -0.04 1.90 1.87 2vhnR1 ARG 80 HB3 0.04 0.12 -0.45 -0.04 1.80 1.47 2vhnR1 ARG 80 HG2 0.05 0.20 -0.24 -0.04 1.67 1.64 2vhnR1 ARG 80 HG3 0.04 0.05 0.04 -0.04 1.67 1.76 2vhnR1 ARG 80 HD2 0.04 0.01 0.17 -0.04 3.22 3.40 2vhnR1 ARG 80 HD3 0.04 0.18 -0.06 -0.04 3.22 3.34 2vhnR1 LYS 81 H 0.03 -0.21 0.16 -0.55 8.42 7.84 2vhnR1 LYS 81 HA 0.06 0.08 0.31 -0.75 4.32 4.02 2vhnR1 LYS 81 HB2 0.11 -0.05 0.05 -0.04 1.87 1.94 2vhnR1 LYS 81 HB3 0.06 0.09 0.12 -0.04 1.79 2.02 2vhnR1 LYS 81 HG2 -0.07 0.11 -0.01 -0.04 1.46 1.45 2vhnR1 LYS 81 HG3 -0.02 -0.13 0.09 -0.04 1.46 1.35 2vhnR1 LYS 81 HD2 -0.02 -0.20 -0.41 -0.04 1.69 1.03 2vhnR1 LYS 81 HD3 -0.05 0.05 -0.24 -0.04 1.68 1.39 2vhnR1 LYS 81 HE2 -0.15 -0.02 -0.06 -0.04 2.99 2.72 2vhnR1 LYS 81 HE3 -0.22 0.08 -0.09 -0.04 2.99 2.71 2vhnR1 HIS 82 H 0.20 0.12 0.05 -0.55 8.41 8.23 2vhnR1 HIS 82 HA 0.06 0.22 0.78 -0.75 4.63 4.93 2vhnR1 HIS 82 HB2 0.04 0.01 0.10 -0.04 3.26 3.38 2vhnR1 HIS 82 HB3 0.07 -0.01 0.14 -0.04 3.20 3.35 2vhnR1 HIS 82 HD2 0.02 0.03 0.07 -0.04 6.97 7.05 2vhnR1 HIS 82 HE1 -0.02 0.01 0.05 -0.04 7.75 7.75 2vhnR1 TYR 83 H 0.19 0.14 -0.46 -0.55 8.29 7.61 2vhnR1 TYR 83 HA -0.16 0.11 0.68 -0.75 4.56 4.44 2vhnR1 TYR 83 HB2 -0.04 -0.11 -0.05 -0.04 3.06 2.82 2vhnR1 TYR 83 HB3 -0.05 0.11 -0.03 -0.04 2.98 2.97 2vhnR1 TYR 83 HD2 -0.03 -0.04 -0.17 -0.04 7.15 6.87 2vhnR1 TYR 83 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 2vhnR1 ARG 84 H -0.28 0.13 -0.16 -0.55 8.46 7.59 2vhnR1 ARG 84 HA -0.07 -0.10 0.19 -0.75 4.34 3.61 2vhnR1 ARG 84 HB2 -0.16 -0.03 0.12 -0.04 1.90 1.79 2vhnR1 ARG 84 HB3 -0.06 0.04 0.11 -0.04 1.80 1.85 2vhnR1 ARG 84 HG2 -0.03 -0.00 0.01 -0.04 1.67 1.61 2vhnR1 ARG 84 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.62 2vhnR1 ARG 84 HD2 -0.04 -0.00 0.03 -0.04 3.22 3.17 2vhnR1 ARG 84 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 2vhnR1 LYS 85 H 0.02 -0.04 0.02 -0.55 8.42 7.86 2vhnR1 LYS 85 HA 0.03 -0.05 0.38 -0.75 4.32 3.93 2vhnR1 LYS 85 HB2 0.03 -0.00 0.18 -0.04 1.87 2.03 2vhnR1 LYS 85 HB3 0.02 -0.10 0.08 -0.04 1.79 1.75 2vhnR1 LYS 85 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 2vhnR1 LYS 85 HG3 0.02 0.04 -0.15 -0.04 1.46 1.34 2vhnR1 LYS 85 HD2 0.02 0.07 0.04 -0.04 1.69 1.78 2vhnR1 LYS 85 HD3 0.02 -0.04 0.03 -0.04 1.68 1.64 2vhnR1 LYS 85 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2vhnR1 LYS 85 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2vhnR1 GLN 86 H 0.04 0.07 0.11 -0.55 8.47 8.14 2vhnR1 GLN 86 HA 0.03 0.08 0.10 -0.75 4.36 3.82 2vhnR1 GLN 86 HB2 0.03 -0.01 0.12 -0.04 2.15 2.25 2vhnR1 GLN 86 HB3 0.02 -0.31 0.33 -0.04 2.02 2.02 2vhnR1 GLN 86 HG2 0.02 -0.11 0.10 -0.04 2.40 2.36 2vhnR1 GLN 86 HG3 0.03 0.03 0.18 -0.04 2.39 2.59 2vhnR1 GLN 86 HE21 0.12 -0.24 -0.11 -0.04 6.97 6.70 2vhnR1 GLN 86 HE22 0.05 1.51 0.34 -0.04 7.69 9.54 2vhnR1 GLN 87 H 0.03 0.13 0.24 -0.55 8.47 8.33 2vhnR1 GLN 87 HA 0.05 0.20 0.16 -0.75 4.36 4.01 2vhnR1 GLN 87 HB2 0.09 -0.10 0.22 -0.04 2.15 2.31 2vhnR1 GLN 87 HB3 0.06 0.01 0.16 -0.04 2.02 2.22 2vhnR1 GLN 87 HG2 0.02 -0.06 0.21 -0.04 2.40 2.53 2vhnR1 GLN 87 HG3 0.00 0.01 0.05 -0.04 2.39 2.42 2vhnR1 GLN 87 HE21 0.02 0.05 0.01 -0.04 6.97 7.01 2vhnR1 GLN 87 HE22 0.04 -0.05 0.04 -0.04 7.69 7.68 2vhnR1 GLY 88 H 0.14 -0.22 0.30 -0.55 8.43 8.11 2vhnR1 GLY 88 HA2 0.17 -0.05 0.63 -0.51 4.01 4.26 2vhnR1 GLY 88 HA3 0.08 0.13 0.30 -0.51 4.01 4.01 2vhnR1 HIS 89 H 0.16 -0.10 0.20 -0.55 8.41 8.12 2vhnR1 HIS 89 HA 0.05 0.05 0.42 -0.75 4.63 4.40 2vhnR1 HIS 89 HB2 0.06 0.10 0.00 -0.04 3.26 3.39 2vhnR1 HIS 89 HB3 0.04 -0.08 -0.01 -0.04 3.20 3.11 2vhnR1 HIS 89 HD2 0.07 -0.27 -0.70 -0.04 6.97 6.02 2vhnR1 HIS 89 HE1 0.58 0.43 0.23 -0.04 7.75 8.95 2vhnR1 ARG 90 H -2.88 0.02 0.06 -0.55 8.46 5.10 2vhnR1 ARG 90 HA -0.48 -0.02 0.31 -0.75 4.34 3.40 2vhnR1 ARG 90 HB2 -0.10 0.23 -0.00 -0.04 1.90 1.98 2vhnR1 ARG 90 HB3 -0.05 -0.05 -0.03 -0.04 1.80 1.63 2vhnR1 ARG 90 HG2 -0.23 -0.01 -0.04 -0.04 1.67 1.34 2vhnR1 ARG 90 HG3 -0.16 0.11 -0.16 -0.04 1.67 1.43 2vhnR1 ARG 90 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.10 2vhnR1 ARG 90 HD3 -0.05 -0.03 0.04 -0.04 3.22 3.14 2vhnR1 GLN 91 H 0.04 0.14 0.15 -0.55 8.47 8.26 2vhnR1 GLN 91 HA 0.16 0.13 0.78 -0.75 4.36 4.68 2vhnR1 GLN 91 HB2 0.22 -0.04 -0.08 -0.04 2.15 2.21 2vhnR1 GLN 91 HB3 0.25 0.11 0.10 -0.04 2.02 2.44 2vhnR1 GLN 91 HG2 0.23 -0.00 -0.10 -0.04 2.40 2.49 2vhnR1 GLN 91 HG3 0.13 0.13 -0.32 -0.04 2.39 2.28 2vhnR1 GLN 91 HE21 -0.42 -0.15 0.07 -0.04 6.97 6.43 2vhnR1 GLN 91 HE22 -0.52 0.53 0.27 -0.04 7.69 7.93 2vhnR1 TRP 92 H -0.09 0.18 0.17 -0.55 7.97 7.68 2vhnR1 TRP 92 HA 0.05 0.13 0.46 -0.75 4.62 4.50 2vhnR1 TRP 92 HB2 0.01 -0.28 0.20 -0.04 3.23 3.12 2vhnR1 TRP 92 HB3 -0.00 0.19 0.05 -0.04 3.23 3.42 2vhnR1 TRP 92 HD1 -0.02 0.03 -0.02 -0.04 7.22 7.17 2vhnR1 TRP 92 HE1 -0.05 0.04 -0.00 -0.04 10.20 10.15 2vhnR1 TRP 92 HE3 -0.02 -0.04 -0.14 -0.04 7.59 7.35 2vhnR1 TRP 92 HZ2 -0.08 0.03 -0.02 -0.04 7.44 7.33 2vhnR1 TRP 92 HZ3 -0.05 -0.01 -0.09 -0.04 7.13 6.94 2vhnR1 TRP 92 HH2 -0.07 0.02 -0.02 -0.04 7.19 7.07 2vhnR1 PHE 93 H 0.36 0.16 0.02 -0.55 8.34 8.33 2vhnR1 PHE 93 HA -0.54 -0.00 0.38 -0.75 4.62 3.70 2vhnR1 PHE 93 HB2 -0.09 -0.03 -0.43 -0.04 3.15 2.57 2vhnR1 PHE 93 HB3 -0.06 0.04 -0.14 -0.04 3.06 2.86 2vhnR1 PHE 93 HD2 -0.14 0.14 -0.09 -0.04 7.28 7.16 2vhnR1 PHE 93 HE2 -0.12 -0.03 0.00 -0.04 7.38 7.19 2vhnR1 PHE 93 HZ -0.11 -0.04 0.01 -0.04 7.32 7.13 2vhnR1 THR 94 H -0.41 0.09 0.04 -0.55 8.28 7.45 2vhnR1 THR 94 HA 0.23 0.10 0.42 -0.75 4.39 4.38 2vhnR1 THR 94 HB 0.11 0.06 -0.03 -0.04 4.32 4.42 2vhnR1 THR 94 HG23 0.45 -0.03 -0.03 -0.04 1.22 1.56 2vhnR1 ASP 95 H 0.14 0.25 0.13 -0.55 8.40 8.37 2vhnR1 ASP 95 HA 0.10 0.37 0.87 -0.75 4.63 5.21 2vhnR1 ASP 95 HB2 0.06 -0.05 -0.12 -0.04 2.71 2.56 2vhnR1 ASP 95 HB3 0.09 0.04 -0.08 -0.04 2.70 2.71 2vhnR1 VAL 96 H 0.07 0.65 0.08 -0.55 8.24 8.49 2vhnR1 VAL 96 HA 0.11 0.02 0.64 -0.75 4.13 4.15 2vhnR1 VAL 96 HB 0.08 -0.06 -0.06 -0.04 2.12 2.04 2vhnR1 VAL 96 HG13 0.09 0.16 -0.13 -0.04 0.97 1.04 2vhnR1 VAL 96 HG23 0.13 0.17 -0.05 -0.04 0.95 1.16 2vhnR1 LYS 97 H 0.10 -0.03 -0.04 -0.55 8.42 7.89 2vhnR1 LYS 97 HA 0.05 0.09 0.13 -0.75 4.32 3.83 2vhnR1 LYS 97 HB2 0.02 -0.18 0.17 -0.04 1.87 1.84 2vhnR1 LYS 97 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 2vhnR1 LYS 97 HG2 0.04 0.09 0.02 -0.04 1.46 1.58 2vhnR1 LYS 97 HG3 0.01 -0.09 0.08 -0.04 1.46 1.42 2vhnR1 LYS 97 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 2vhnR1 LYS 97 HD3 0.02 0.05 -0.16 -0.04 1.68 1.55 2vhnR1 LYS 97 HE2 0.03 0.08 -0.08 -0.04 2.99 2.99 2vhnR1 LYS 97 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2vhnR1 ILE 98 H 0.02 -0.20 0.12 -0.55 8.25 7.64 2vhnR1 ILE 98 HA 0.10 -0.36 0.52 -0.75 4.18 3.68 2vhnR1 ILE 98 HB 0.16 0.73 0.53 -0.04 1.89 3.26 2vhnR1 ILE 98 HG12 0.30 0.08 -0.13 -0.04 1.49 1.70 2vhnR1 ILE 98 HG13 0.42 0.09 0.09 -0.04 1.21 1.77 2vhnR1 ILE 98 HG23 0.14 -0.01 -0.33 -0.04 0.93 0.70 2vhnR1 ILE 98 HD13 0.39 -0.03 -0.48 -0.04 0.88 0.71 2vhnR1 THR 99 H -0.02 -0.06 -0.01 -0.55 8.28 7.64 2vhnR1 THR 99 HA 0.00 0.10 0.51 -0.75 4.39 4.25 2vhnR1 THR 99 HB -0.02 -0.03 -0.11 -0.04 4.32 4.12 2vhnR1 THR 99 HG23 -0.05 -0.08 -0.02 -0.04 1.22 1.03 2vhnR1 GLY 100 H -0.11 -0.17 -0.21 -0.55 8.43 7.40 2vhnR1 GLY 100 HA2 -0.16 -0.02 0.44 -0.51 4.01 3.76 2vhnR1 GLY 100 HA3 -0.04 0.37 0.67 -0.51 4.01 4.50 2vhnR1 ILE 101 H -0.17 0.42 0.37 -0.55 8.25 8.33 2vhnR1 ILE 101 HA -0.07 0.13 0.70 -0.75 4.18 4.18 2vhnR1 ILE 101 HB -0.11 -0.02 -0.10 -0.04 1.89 1.62 2vhnR1 ILE 101 HG12 -0.06 0.04 -0.23 -0.04 1.49 1.20 2vhnR1 ILE 101 HG13 -0.05 0.01 0.04 -0.04 1.21 1.17 2vhnR1 ILE 101 HG23 -0.15 -0.05 -0.15 -0.04 0.93 0.53 2vhnR1 ILE 101 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.74 2vhnR1 SER 102 H -0.06 0.11 0.04 -0.55 8.46 8.01 2vhnR1 SER 102 HA -0.06 0.01 0.39 -0.75 4.49 4.08 2vhnR1 SER 102 HB2 -0.05 -0.02 -0.35 -0.04 3.95 3.49 2vhnR1 SER 102 HB3 -0.05 -0.02 -0.05 -0.04 3.93 3.77 2vhnR1 ALA 103 H -0.07 0.16 0.11 -0.55 8.40 8.04 2vhnR1 ALA 103 HA -0.10 0.14 0.79 -0.75 4.34 4.42 2vhnR1 ALA 103 HB3 -0.09 0.05 0.10 -0.04 1.41 1.43