============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 12 0.900 17.693 25.985 61.005 -99.200 -91.000 PHE 28 1.000 20.363 26.417 38.865 -99.200 -91.000 HIS 32 0.900 27.018 16.025 36.599 -99.200 -91.000 HIS 45 0.900 18.259 13.666 56.860 -99.200 -91.000 HIS 57 0.900 31.505 7.714 55.859 -99.200 -91.000 PHE 107 1.000 46.462 28.379 55.442 -99.200 -91.000 PHE 132 1.000 26.152 47.852 51.267 -99.200 -91.000 HIS 147 0.900 47.149 42.683 52.098 -99.200 -91.000 TYR 151 0.840 40.573 42.826 50.642 -99.200 -91.000 TYR 157 0.840 29.766 38.355 43.180 -99.200 -91.000 PHE 189 1.000 40.548 59.373 48.949 -99.200 -91.000 PHE 200 1.000 38.341 55.822 45.774 -99.200 -91.000 PHE 222 1.000 38.522 44.754 65.027 -99.200 -91.000 PHE 239 1.000 13.426 43.976 61.143 -99.200 -91.000 TYR 259 0.840 21.878 41.562 57.493 -99.200 -91.000 TYR 262 0.840 21.158 40.866 47.735 -99.200 -91.000 PHE 268 1.000 33.995 38.572 45.813 -99.200 -91.000 HIS 278 0.900 23.953 34.501 54.988 -99.200 -91.000 PHE 287 1.000 17.647 27.359 43.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vi1A1 SER 0 HA 0.04 -0.04 0.20 -0.75 4.49 3.92 1vi1A1 SER 0 HB2 0.03 -0.07 0.06 -0.04 3.95 3.94 1vi1A1 SER 0 HB3 -0.05 -0.07 -0.03 -0.04 3.93 3.74 1vi1A1 LEU 1 H 0.04 0.49 0.27 -0.55 8.37 8.62 1vi1A1 LEU 1 HA -0.02 0.10 0.69 -0.75 4.35 4.37 1vi1A1 LEU 1 HB2 -0.01 0.10 -0.28 -0.04 1.64 1.41 1vi1A1 LEU 1 HB3 0.02 -0.02 -0.20 -0.04 1.64 1.40 1vi1A1 LEU 1 HG -0.01 -0.06 -0.22 -0.04 1.64 1.30 1vi1A1 LEU 1 HD13 -0.02 -0.16 0.08 -0.04 0.93 0.78 1vi1A1 LEU 1 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1vi1A1 ARG 2 H -0.01 0.24 0.13 -0.55 8.46 8.26 1vi1A1 ARG 2 HA 0.06 0.17 0.78 -0.75 4.34 4.59 1vi1A1 ARG 2 HB2 -0.09 0.15 -0.36 -0.04 1.90 1.57 1vi1A1 ARG 2 HB3 -0.04 -0.06 -0.14 -0.04 1.80 1.52 1vi1A1 ARG 2 HG2 -0.00 0.03 -0.15 -0.04 1.67 1.50 1vi1A1 ARG 2 HG3 0.04 -0.06 -0.13 -0.04 1.67 1.47 1vi1A1 ARG 2 HD2 -0.13 -0.01 -0.13 -0.04 3.22 2.91 1vi1A1 ARG 2 HD3 -0.05 0.01 -0.23 -0.04 3.22 2.91 1vi1A1 ILE 3 H 0.05 0.49 0.18 -0.55 8.25 8.42 1vi1A1 ILE 3 HA 0.01 0.20 0.78 -0.75 4.18 4.42 1vi1A1 ILE 3 HB 0.03 -0.00 0.12 -0.04 1.89 2.00 1vi1A1 ILE 3 HG12 -0.00 0.07 -0.11 -0.04 1.49 1.40 1vi1A1 ILE 3 HG13 0.01 -0.07 -0.35 -0.04 1.21 0.77 1vi1A1 ILE 3 HG23 0.01 -0.01 -0.32 -0.04 0.93 0.57 1vi1A1 ILE 3 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.74 1vi1A1 ALA 4 H 0.01 0.48 0.18 -0.55 8.40 8.52 1vi1A1 ALA 4 HA 0.02 0.11 0.94 -0.75 4.34 4.66 1vi1A1 ALA 4 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 1vi1A1 VAL 5 H 0.02 0.56 0.19 -0.55 8.24 8.46 1vi1A1 VAL 5 HA 0.01 0.20 1.06 -0.75 4.13 4.66 1vi1A1 VAL 5 HB 0.03 -0.07 -0.02 -0.04 2.12 2.02 1vi1A1 VAL 5 HG13 0.02 0.00 -0.19 -0.04 0.97 0.77 1vi1A1 VAL 5 HG23 0.03 0.01 -0.25 -0.04 0.95 0.70 1vi1A1 ASP 6 H 0.00 0.61 0.32 -0.55 8.40 8.78 1vi1A1 ASP 6 HA 0.00 0.16 0.94 -0.75 4.63 4.98 1vi1A1 ASP 6 HB2 -0.00 0.11 0.21 -0.04 2.71 2.98 1vi1A1 ASP 6 HB3 -0.00 -0.19 0.30 -0.04 2.70 2.76 1vi1A1 ALA 7 H 0.00 0.63 0.29 -0.55 8.40 8.78 1vi1A1 ALA 7 HA -0.00 0.14 0.63 -0.75 4.34 4.36 1vi1A1 ALA 7 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 1vi1A1 GLY 9 HA2 -0.01 -0.04 0.25 -0.51 4.01 3.70 1vi1A1 GLY 9 HA3 -0.01 -0.23 0.16 -0.51 4.01 3.42 1vi1A1 GLY 10 H -0.02 0.03 -0.15 -0.55 8.43 7.75 1vi1A1 GLY 10 HA2 -0.01 0.08 0.45 -0.51 4.01 4.02 1vi1A1 GLY 10 HA3 0.01 0.13 0.73 -0.51 4.01 4.36 1vi1A1 ASP 11 H -0.08 0.68 0.35 -0.55 8.40 8.80 1vi1A1 ASP 11 HA -0.14 0.03 0.47 -0.75 4.63 4.23 1vi1A1 ASP 11 HB2 -0.65 -0.04 0.26 -0.04 2.71 2.25 1vi1A1 ASP 11 HB3 -0.61 0.01 0.02 -0.04 2.70 2.08 1vi1A1 HIS 12 H -0.15 0.11 0.03 -0.55 8.41 7.85 1vi1A1 HIS 12 HA 0.02 0.21 0.72 -0.75 4.63 4.83 1vi1A1 HIS 12 HB2 0.02 0.10 0.06 -0.04 3.26 3.40 1vi1A1 HIS 12 HB3 0.02 -0.06 0.13 -0.04 3.20 3.25 1vi1A1 HIS 12 HD2 0.03 0.05 -0.20 -0.04 6.97 6.81 1vi1A1 HIS 12 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 1vi1A1 ALA 13 H 0.03 0.22 -0.27 -0.55 8.40 7.83 1vi1A1 ALA 13 HA 0.02 -0.28 0.22 -0.75 4.34 3.54 1vi1A1 ALA 13 HB3 -0.01 0.06 0.16 -0.04 1.41 1.58 1vi1A1 PRO 14 HA -0.07 0.40 0.41 -0.51 4.44 4.67 1vi1A1 PRO 14 HB2 -0.34 0.05 -0.09 -0.04 2.28 1.85 1vi1A1 PRO 14 HB3 -0.12 -0.03 0.10 -0.04 2.02 1.92 1vi1A1 PRO 14 HG2 -0.49 0.11 -0.01 -0.04 2.03 1.59 1vi1A1 PRO 14 HG3 -0.12 -0.04 0.02 -0.04 2.03 1.84 1vi1A1 PRO 14 HD2 -0.13 0.08 0.20 -0.04 3.68 3.78 1vi1A1 PRO 14 HD3 -0.06 0.13 0.27 -0.04 3.65 3.95 1vi1A1 LYS 15 H -0.13 0.30 -0.10 -0.55 8.42 7.93 1vi1A1 LYS 15 HA 0.04 0.08 0.38 -0.75 4.32 4.07 1vi1A1 LYS 15 HB2 0.18 0.06 0.12 -0.04 1.87 2.19 1vi1A1 LYS 15 HB3 0.09 0.07 0.16 -0.04 1.79 2.06 1vi1A1 LYS 15 HG2 0.09 -0.03 -0.03 -0.04 1.46 1.45 1vi1A1 LYS 15 HG3 0.20 0.02 0.07 -0.04 1.46 1.71 1vi1A1 LYS 15 HD2 0.14 0.04 0.04 -0.04 1.69 1.87 1vi1A1 LYS 15 HD3 0.18 0.02 0.04 -0.04 1.68 1.89 1vi1A1 LYS 15 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 1vi1A1 LYS 15 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1vi1A1 ALA 16 H 0.06 0.38 -0.24 -0.55 8.40 8.05 1vi1A1 ALA 16 HA 0.04 -0.02 0.09 -0.75 4.34 3.70 1vi1A1 ALA 16 HB3 0.08 -0.01 -0.12 -0.04 1.41 1.32 1vi1A1 VAL 17 H 0.02 0.09 -0.41 -0.55 8.24 7.40 1vi1A1 VAL 17 HA 0.04 0.01 0.34 -0.75 4.13 3.77 1vi1A1 VAL 17 HB -0.00 0.10 0.23 -0.04 2.12 2.41 1vi1A1 VAL 17 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 1vi1A1 VAL 17 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 1vi1A1 ILE 18 H -0.00 0.75 0.05 -0.55 8.25 8.50 1vi1A1 ILE 18 HA 0.03 -0.04 -0.06 -0.75 4.18 3.35 1vi1A1 ILE 18 HB 0.04 0.07 -0.01 -0.04 1.89 1.95 1vi1A1 ILE 18 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.34 1vi1A1 ILE 18 HG13 -0.04 0.16 0.10 -0.04 1.21 1.39 1vi1A1 ILE 18 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 1vi1A1 ILE 18 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.57 1vi1A1 ASP 19 H 0.04 0.63 -0.22 -0.55 8.40 8.30 1vi1A1 ASP 19 HA 0.03 0.06 0.55 -0.75 4.63 4.52 1vi1A1 ASP 19 HB2 0.04 0.03 0.06 -0.04 2.71 2.80 1vi1A1 ASP 19 HB3 0.02 -0.07 0.02 -0.04 2.70 2.63 1vi1A1 GLY 20 H 0.06 0.57 -0.06 -0.55 8.43 8.45 1vi1A1 GLY 20 HA2 0.11 0.05 0.50 -0.51 4.01 4.16 1vi1A1 GLY 20 HA3 0.11 0.03 0.30 -0.51 4.01 3.94 1vi1A1 VAL 21 H 0.07 0.59 -0.10 -0.55 8.24 8.25 1vi1A1 VAL 21 HA 0.10 0.04 0.31 -0.75 4.13 3.83 1vi1A1 VAL 21 HB 0.05 0.08 -0.00 -0.04 2.12 2.21 1vi1A1 VAL 21 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.76 1vi1A1 VAL 21 HG23 0.05 0.01 -0.12 -0.04 0.95 0.85 1vi1A1 ILE 22 H 0.05 0.47 -0.31 -0.55 8.25 7.91 1vi1A1 ILE 22 HA 0.03 0.00 0.44 -0.75 4.18 3.90 1vi1A1 ILE 22 HB 0.02 0.12 0.21 -0.04 1.89 2.20 1vi1A1 ILE 22 HG12 0.03 -0.04 0.00 -0.04 1.49 1.43 1vi1A1 ILE 22 HG13 0.04 0.19 0.09 -0.04 1.21 1.49 1vi1A1 ILE 22 HG23 0.00 -0.03 0.02 -0.04 0.93 0.88 1vi1A1 ILE 22 HD13 0.03 -0.02 0.02 -0.04 0.88 0.86 1vi1A1 LYS 23 H 0.05 0.38 -0.29 -0.55 8.42 8.01 1vi1A1 LYS 23 HA -0.09 -0.02 0.12 -0.75 4.32 3.58 1vi1A1 LYS 23 HB2 0.05 0.14 0.13 -0.04 1.87 2.15 1vi1A1 LYS 23 HB3 -0.44 -0.05 0.04 -0.04 1.79 1.30 1vi1A1 LYS 23 HG2 -0.05 0.10 0.06 -0.04 1.46 1.53 1vi1A1 LYS 23 HG3 -0.09 -0.08 -0.03 -0.04 1.46 1.23 1vi1A1 LYS 23 HD2 -0.15 -0.05 -0.01 -0.04 1.69 1.43 1vi1A1 LYS 23 HD3 -0.32 0.01 0.02 -0.04 1.68 1.36 1vi1A1 LYS 23 HE2 -0.11 0.02 -0.07 -0.04 2.99 2.79 1vi1A1 LYS 23 HE3 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1vi1A1 GLY 24 H 0.18 0.44 -0.38 -0.55 8.43 8.13 1vi1A1 GLY 24 HA2 0.34 0.07 0.75 -0.51 4.01 4.65 1vi1A1 GLY 24 HA3 0.32 0.06 0.30 -0.51 4.01 4.19 1vi1A1 ILE 25 H 0.07 0.43 -0.05 -0.55 8.25 8.16 1vi1A1 ILE 25 HA 0.09 0.21 0.35 -0.75 4.18 4.08 1vi1A1 ILE 25 HB 0.01 -0.06 -0.03 -0.04 1.89 1.77 1vi1A1 ILE 25 HG12 0.04 0.14 0.16 -0.04 1.49 1.79 1vi1A1 ILE 25 HG13 0.01 0.09 0.08 -0.04 1.21 1.36 1vi1A1 ILE 25 HG23 0.05 0.03 -0.16 -0.04 0.93 0.82 1vi1A1 ILE 25 HD13 0.01 -0.05 -0.04 -0.04 0.88 0.75 1vi1A1 GLU 26 H -0.02 0.25 -0.30 -0.55 8.60 8.00 1vi1A1 GLU 26 HA -0.03 0.07 0.51 -0.75 4.29 4.09 1vi1A1 GLU 26 HB2 -0.10 0.10 0.06 -0.04 2.09 2.11 1vi1A1 GLU 26 HB3 -0.07 -0.05 0.04 -0.04 1.99 1.86 1vi1A1 GLU 26 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.20 1vi1A1 GLU 26 HG3 -0.03 0.14 0.02 -0.04 2.34 2.43 1vi1A1 ALA 27 H -0.16 0.18 -0.44 -0.55 8.40 7.43 1vi1A1 ALA 27 HA -0.19 0.11 0.38 -0.75 4.34 3.89 1vi1A1 ALA 27 HB3 -0.53 0.00 0.05 -0.04 1.41 0.89 1vi1A1 PHE 28 H -0.03 0.38 -0.24 -0.55 8.34 7.89 1vi1A1 PHE 28 HA 0.05 0.08 0.76 -0.75 4.62 4.75 1vi1A1 PHE 28 HB2 0.06 0.13 0.17 -0.04 3.15 3.47 1vi1A1 PHE 28 HB3 0.04 -0.09 0.02 -0.04 3.06 2.98 1vi1A1 PHE 28 HD2 0.06 0.02 0.02 -0.04 7.28 7.34 1vi1A1 PHE 28 HE2 -0.10 -0.02 -0.07 -0.04 7.38 7.15 1vi1A1 PHE 28 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 1vi1A1 ASP 29 H 0.13 0.17 -0.00 -0.55 8.40 8.14 1vi1A1 ASP 29 HA 0.05 0.18 0.31 -0.75 4.63 4.41 1vi1A1 ASP 29 HB2 0.06 -0.02 0.04 -0.04 2.71 2.75 1vi1A1 ASP 29 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 1vi1A1 ASP 30 H 0.12 0.03 -0.34 -0.55 8.40 7.66 1vi1A1 ASP 30 HA 0.10 0.19 0.78 -0.75 4.63 4.94 1vi1A1 ASP 30 HB2 0.06 0.01 0.08 -0.04 2.71 2.82 1vi1A1 ASP 30 HB3 0.06 -0.04 -0.02 -0.04 2.70 2.67 1vi1A1 LEU 31 H 0.14 0.32 -0.26 -0.55 8.37 8.02 1vi1A1 LEU 31 HA 0.13 0.10 0.55 -0.75 4.35 4.37 1vi1A1 LEU 31 HB2 0.12 -0.09 -0.04 -0.04 1.64 1.58 1vi1A1 LEU 31 HB3 0.19 0.24 0.09 -0.04 1.64 2.12 1vi1A1 LEU 31 HG 0.12 0.00 -0.34 -0.04 1.64 1.38 1vi1A1 LEU 31 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 1vi1A1 LEU 31 HD23 0.24 0.00 -0.17 -0.04 0.89 0.92 1vi1A1 HIS 32 H 0.20 0.27 0.32 -0.55 8.41 8.65 1vi1A1 HIS 32 HA 0.04 0.19 0.76 -0.75 4.63 4.87 1vi1A1 HIS 32 HB2 0.02 -0.01 0.24 -0.04 3.26 3.48 1vi1A1 HIS 32 HB3 0.02 -0.03 0.18 -0.04 3.20 3.32 1vi1A1 HIS 32 HD2 0.02 -0.01 0.03 -0.04 6.97 6.96 1vi1A1 HIS 32 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.65 1vi1A1 ILE 33 H 0.09 0.69 0.36 -0.55 8.25 8.84 1vi1A1 ILE 33 HA 0.07 0.22 0.39 -0.75 4.18 4.10 1vi1A1 ILE 33 HB 0.06 -0.01 0.07 -0.04 1.89 1.97 1vi1A1 ILE 33 HG12 0.06 0.04 0.22 -0.04 1.49 1.77 1vi1A1 ILE 33 HG13 0.08 0.08 -0.17 -0.04 1.21 1.16 1vi1A1 ILE 33 HG23 0.05 -0.04 -0.28 -0.04 0.93 0.61 1vi1A1 ILE 33 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.81 1vi1A1 THR 34 H 0.04 0.67 0.30 -0.55 8.28 8.75 1vi1A1 THR 34 HA 0.04 0.16 0.90 -0.75 4.39 4.74 1vi1A1 THR 34 HB 0.03 -0.08 0.20 -0.04 4.32 4.42 1vi1A1 THR 34 HG23 0.03 -0.00 -0.29 -0.04 1.22 0.91 1vi1A1 LEU 35 H 0.03 0.61 0.15 -0.55 8.37 8.61 1vi1A1 LEU 35 HA 0.03 0.10 0.67 -0.75 4.35 4.39 1vi1A1 LEU 35 HB2 0.03 0.11 0.18 -0.04 1.64 1.92 1vi1A1 LEU 35 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 1vi1A1 LEU 35 HG 0.03 0.03 -0.09 -0.04 1.64 1.57 1vi1A1 LEU 35 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 1vi1A1 LEU 35 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 1vi1A1 VAL 36 H 0.02 0.71 0.37 -0.55 8.24 8.79 1vi1A1 VAL 36 HA 0.03 0.29 1.17 -0.75 4.13 4.87 1vi1A1 VAL 36 HB 0.01 -0.03 0.24 -0.04 2.12 2.30 1vi1A1 VAL 36 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.90 1vi1A1 VAL 36 HG23 0.02 0.05 -0.14 -0.04 0.95 0.84 1vi1A1 GLY 37 H 0.05 0.63 0.29 -0.55 8.43 8.85 1vi1A1 GLY 37 HA2 0.02 0.08 0.26 -0.51 4.01 3.86 1vi1A1 GLY 37 HA3 0.02 0.01 0.60 -0.51 4.01 4.14 1vi1A1 ASP 38 H 0.05 0.17 0.12 -0.55 8.40 8.18 1vi1A1 ASP 38 HA 0.25 0.17 0.76 -0.75 4.63 5.05 1vi1A1 ASP 38 HB2 0.07 0.16 0.11 -0.04 2.71 3.01 1vi1A1 ASP 38 HB3 0.05 -0.06 0.18 -0.04 2.70 2.83 1vi1A1 LYS 39 H 0.22 0.21 0.11 -0.55 8.42 8.41 1vi1A1 LYS 39 HA 0.00 0.10 0.18 -0.75 4.32 3.85 1vi1A1 LYS 39 HB2 -0.17 0.04 0.04 -0.04 1.87 1.74 1vi1A1 LYS 39 HB3 -0.50 -0.05 0.09 -0.04 1.79 1.28 1vi1A1 LYS 39 HG2 -0.16 0.02 -0.08 -0.04 1.46 1.20 1vi1A1 LYS 39 HG3 -0.09 0.02 -0.47 -0.04 1.46 0.87 1vi1A1 LYS 39 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 1vi1A1 LYS 39 HD3 -0.03 0.00 -0.08 -0.04 1.68 1.53 1vi1A1 LYS 39 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1vi1A1 LYS 39 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 1vi1A1 THR 40 H -0.06 0.06 -0.21 -0.55 8.28 7.52 1vi1A1 THR 40 HA -0.01 0.12 0.48 -0.75 4.39 4.22 1vi1A1 THR 40 HB 0.01 -0.07 0.11 -0.04 4.32 4.33 1vi1A1 THR 40 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1vi1A1 THR 41 H 0.04 0.02 -0.09 -0.55 8.28 7.70 1vi1A1 THR 41 HA 0.09 0.03 0.19 -0.75 4.39 3.96 1vi1A1 THR 41 HB 0.03 0.00 0.04 -0.04 4.32 4.35 1vi1A1 THR 41 HG23 0.04 0.01 -0.05 -0.04 1.22 1.19 1vi1A1 ILE 42 H 0.04 0.59 -0.30 -0.55 8.25 8.03 1vi1A1 ILE 42 HA 0.00 0.02 0.42 -0.75 4.18 3.87 1vi1A1 GLU 43 H 0.04 0.46 -0.11 -0.55 8.60 8.45 1vi1A1 GLU 43 HA 0.04 0.07 0.55 -0.75 4.29 4.19 1vi1A1 GLU 43 HB2 0.02 0.12 0.25 -0.04 2.09 2.44 1vi1A1 GLU 43 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1vi1A1 GLU 43 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 1vi1A1 GLU 43 HG3 0.01 0.03 0.06 -0.04 2.34 2.41 1vi1A1 SER 44 H 0.10 0.36 -0.26 -0.55 8.46 8.11 1vi1A1 SER 44 HA -0.00 0.04 0.21 -0.75 4.49 3.99 1vi1A1 SER 44 HB2 0.06 0.10 -0.04 -0.04 3.95 4.03 1vi1A1 SER 44 HB3 -0.05 -0.06 0.10 -0.04 3.93 3.88 1vi1A1 HIS 45 H 0.17 0.25 -0.83 -0.55 8.41 7.46 1vi1A1 HIS 45 HA 0.01 0.16 0.90 -0.75 4.63 4.95 1vi1A1 HIS 45 HB2 0.02 0.12 -0.05 -0.04 3.26 3.31 1vi1A1 HIS 45 HB3 0.02 -0.09 0.04 -0.04 3.20 3.13 1vi1A1 HIS 45 HD2 0.02 -0.08 0.04 -0.04 6.97 6.90 1vi1A1 HIS 45 HE1 0.02 -0.05 -0.03 -0.04 7.75 7.64 1vi1A1 LEU 46 H 0.08 0.37 0.02 -0.55 8.37 8.29 1vi1A1 LEU 46 HA 0.04 0.08 0.89 -0.75 4.35 4.61 1vi1A1 LEU 46 HB2 0.03 -0.01 0.00 -0.04 1.64 1.62 1vi1A1 LEU 46 HB3 0.05 -0.01 -0.08 -0.04 1.64 1.56 1vi1A1 LEU 46 HG 0.03 0.02 -0.19 -0.04 1.64 1.46 1vi1A1 LEU 46 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1vi1A1 LEU 46 HD23 0.04 0.10 0.13 -0.04 0.89 1.13 1vi1A1 THR 47 H 0.02 0.10 0.02 -0.55 8.28 7.87 1vi1A1 THR 47 HA 0.00 0.19 0.74 -0.75 4.39 4.57 1vi1A1 THR 47 HB -0.00 -0.00 0.04 -0.04 4.32 4.31 1vi1A1 THR 47 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1vi1A1 THR 48 H 0.00 0.07 0.08 -0.55 8.28 7.88 1vi1A1 THR 48 HA -0.00 0.01 0.26 -0.75 4.39 3.91 1vi1A1 THR 48 HB -0.00 0.06 -0.06 -0.04 4.32 4.28 1vi1A1 THR 48 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 1vi1A1 THR 49 H 0.00 0.10 0.25 -0.55 8.28 8.08 1vi1A1 THR 49 HA 0.01 0.07 0.26 -0.75 4.39 3.97 1vi1A1 THR 49 HB 0.00 -0.07 0.06 -0.04 4.32 4.28 1vi1A1 THR 49 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1vi1A1 SER 50 H 0.00 0.22 0.27 -0.55 8.46 8.42 1vi1A1 SER 50 HA -0.01 0.20 0.96 -0.75 4.49 4.89 1vi1A1 SER 50 HB2 -0.02 -0.11 0.06 -0.04 3.95 3.83 1vi1A1 SER 50 HB3 -0.01 0.10 -0.05 -0.04 3.93 3.93 1vi1A1 ASP 51 H -0.02 0.19 0.17 -0.55 8.40 8.19 1vi1A1 ASP 51 HA 0.00 0.16 0.47 -0.75 4.63 4.52 1vi1A1 ASP 51 HB2 -0.02 0.05 0.07 -0.04 2.71 2.77 1vi1A1 ASP 51 HB3 0.01 0.03 0.15 -0.04 2.70 2.84 1vi1A1 ARG 52 H -0.05 -0.03 -0.37 -0.55 8.46 7.47 1vi1A1 ARG 52 HA -0.18 0.20 0.77 -0.75 4.34 4.38 1vi1A1 ARG 52 HB2 -0.09 -0.08 0.03 -0.04 1.90 1.72 1vi1A1 ARG 52 HB3 -0.15 0.14 0.15 -0.04 1.80 1.90 1vi1A1 ARG 52 HG2 -0.75 0.13 0.03 -0.04 1.67 1.03 1vi1A1 ARG 52 HG3 -0.28 -0.14 -0.19 -0.04 1.67 1.03 1vi1A1 ARG 52 HD2 -0.14 0.01 0.01 -0.04 3.22 3.06 1vi1A1 ARG 52 HD3 -0.09 -0.15 0.00 -0.04 3.22 2.94 1vi1A1 ILE 53 H -0.00 0.25 -0.32 -0.55 8.25 7.63 1vi1A1 ILE 53 HA 0.03 0.22 1.13 -0.75 4.18 4.82 1vi1A1 ILE 53 HB 0.02 -0.04 0.16 -0.04 1.89 1.98 1vi1A1 ILE 53 HG12 0.03 0.12 -0.13 -0.04 1.49 1.47 1vi1A1 ILE 53 HG13 0.01 -0.09 -0.16 -0.04 1.21 0.94 1vi1A1 ILE 53 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 1vi1A1 ILE 53 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.76 1vi1A1 THR 54 H 0.05 0.77 0.32 -0.55 8.28 8.87 1vi1A1 THR 54 HA 0.03 0.17 0.87 -0.75 4.39 4.71 1vi1A1 THR 54 HB 0.04 -0.03 0.02 -0.04 4.32 4.32 1vi1A1 THR 54 HG23 0.03 -0.01 0.11 -0.04 1.22 1.30 1vi1A1 VAL 55 H 0.03 0.23 0.18 -0.55 8.24 8.13 1vi1A1 VAL 55 HA 0.03 0.21 0.88 -0.75 4.13 4.50 1vi1A1 VAL 55 HB 0.02 -0.02 -0.01 -0.04 2.12 2.07 1vi1A1 VAL 55 HG13 0.03 -0.02 -0.27 -0.04 0.97 0.67 1vi1A1 VAL 55 HG23 0.03 0.02 -0.15 -0.04 0.95 0.80 1vi1A1 LEU 56 H 0.04 0.73 0.25 -0.55 8.37 8.85 1vi1A1 LEU 56 HA 0.05 0.10 0.83 -0.75 4.35 4.57 1vi1A1 LEU 56 HB2 0.03 0.03 -0.11 -0.04 1.64 1.55 1vi1A1 LEU 56 HB3 0.03 0.01 0.13 -0.04 1.64 1.77 1vi1A1 LEU 56 HG 0.03 -0.01 -0.08 -0.04 1.64 1.54 1vi1A1 LEU 56 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1vi1A1 LEU 56 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 1vi1A1 HIS 57 H 0.14 0.17 0.14 -0.55 8.41 8.31 1vi1A1 HIS 57 HA 0.01 0.11 0.75 -0.75 4.63 4.74 1vi1A1 HIS 57 HB2 0.01 0.00 0.11 -0.04 3.26 3.34 1vi1A1 HIS 57 HB3 0.01 0.05 0.19 -0.04 3.20 3.40 1vi1A1 HIS 57 HD2 0.01 0.05 -0.00 -0.04 6.97 6.98 1vi1A1 HIS 57 HE1 0.01 0.01 -0.06 -0.04 7.75 7.66 1vi1A1 ALA 58 H 0.09 1.28 0.46 -0.55 8.40 9.69 1vi1A1 ALA 58 HA -0.15 0.21 0.82 -0.75 4.34 4.47 1vi1A1 ALA 58 HB3 -0.02 -0.04 -0.20 -0.04 1.41 1.11 1vi1A1 ASP 59 H -0.29 0.27 0.19 -0.55 8.40 8.02 1vi1A1 ASP 59 HA -0.15 -0.04 0.37 -0.75 4.63 4.06 1vi1A1 ASP 59 HB2 -0.22 0.03 0.14 -0.04 2.71 2.61 1vi1A1 ASP 59 HB3 -0.10 0.03 0.03 -0.04 2.70 2.62 1vi1A1 GLU 60 H -0.06 0.41 -0.13 -0.55 8.60 8.27 1vi1A1 GLU 60 HA -0.02 0.23 0.97 -0.75 4.29 4.72 1vi1A1 GLU 60 HB2 -0.02 -0.03 -0.16 -0.04 2.09 1.84 1vi1A1 GLU 60 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 1vi1A1 GLU 60 HG2 -0.03 0.04 -0.37 -0.04 2.34 1.94 1vi1A1 GLU 60 HG3 -0.04 0.11 -0.39 -0.04 2.34 1.98 1vi1A1 VAL 61 H -0.01 0.24 0.19 -0.55 8.24 8.11 1vi1A1 VAL 61 HA -0.01 0.08 0.83 -0.75 4.13 4.28 1vi1A1 VAL 61 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 1vi1A1 VAL 61 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.75 1vi1A1 VAL 61 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 1vi1A1 ILE 62 H -0.01 0.19 0.07 -0.55 8.25 7.96 1vi1A1 ILE 62 HA -0.01 0.16 0.95 -0.75 4.18 4.53 1vi1A1 GLU 63 H -0.01 0.20 -0.09 -0.55 8.60 8.17 1vi1A1 GLU 63 HA -0.01 0.15 0.42 -0.75 4.29 4.09 1vi1A1 GLU 63 HB2 -0.01 -0.15 0.01 -0.04 2.09 1.91 1vi1A1 GLU 63 HB3 -0.01 0.10 0.01 -0.04 1.99 2.06 1vi1A1 GLU 63 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 1vi1A1 GLU 63 HG3 -0.00 0.04 0.02 -0.04 2.34 2.35 1vi1A1 PRO 64 HA -0.01 0.06 0.31 -0.51 4.44 4.29 1vi1A1 PRO 64 HB2 -0.02 0.06 0.15 -0.04 2.28 2.43 1vi1A1 PRO 64 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 1vi1A1 PRO 64 HG2 -0.02 0.09 0.06 -0.04 2.03 2.12 1vi1A1 PRO 64 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 1vi1A1 PRO 64 HD2 -0.01 0.13 0.10 -0.04 3.68 3.86 1vi1A1 PRO 64 HD3 -0.01 0.12 0.23 -0.04 3.65 3.94 1vi1A1 THR 65 H -0.01 -0.04 -0.76 -0.55 8.28 6.92 1vi1A1 THR 65 HA -0.01 0.21 0.73 -0.75 4.39 4.56 1vi1A1 THR 65 HB -0.00 -0.01 -0.01 -0.04 4.32 4.25 1vi1A1 THR 65 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.11 1vi1A1 ASP 66 H -0.01 0.03 -0.01 -0.55 8.40 7.87 1vi1A1 ASP 66 HA -0.00 0.03 0.26 -0.75 4.63 4.16 1vi1A1 ASP 66 HB2 -0.00 0.07 -0.00 -0.04 2.71 2.73 1vi1A1 ASP 66 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 1vi1A1 GLU 67 H 0.00 0.07 0.13 -0.55 8.60 8.26 1vi1A1 GLU 67 HA 0.00 0.22 0.64 -0.75 4.29 4.40 1vi1A1 GLU 67 HB2 0.00 0.06 0.14 -0.04 2.09 2.26 1vi1A1 GLU 67 HB3 0.01 -0.13 0.15 -0.04 1.99 1.98 1vi1A1 GLU 67 HG2 0.01 0.09 0.09 -0.04 2.34 2.49 1vi1A1 GLU 67 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 1vi1A1 PRO 68 HA 0.01 0.05 0.36 -0.51 4.44 4.35 1vi1A1 PRO 68 HB2 0.02 -0.10 0.10 -0.04 2.28 2.26 1vi1A1 PRO 68 HB3 0.00 0.29 -0.35 -0.04 2.02 1.92 1vi1A1 PRO 68 HG2 0.00 0.06 0.02 -0.04 2.03 2.08 1vi1A1 PRO 68 HG3 -0.01 -0.03 -0.06 -0.04 2.03 1.89 1vi1A1 PRO 68 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1vi1A1 PRO 68 HD3 0.00 0.37 0.27 -0.04 3.65 4.25 1vi1A1 VAL 69 H 0.04 0.14 -0.06 -0.55 8.24 7.81 1vi1A1 VAL 69 HA 0.09 0.13 0.22 -0.75 4.13 3.81 1vi1A1 VAL 69 HB 0.04 -0.06 0.06 -0.04 2.12 2.12 1vi1A1 VAL 69 HG13 0.04 0.02 -0.06 -0.04 0.97 0.94 1vi1A1 VAL 69 HG23 0.10 0.02 0.06 -0.04 0.95 1.09 1vi1A1 ARG 70 H 0.02 0.01 -0.39 -0.55 8.46 7.54 1vi1A1 ARG 70 HA 0.01 0.08 0.22 -0.75 4.34 3.89 1vi1A1 ARG 70 HB2 0.01 -0.05 0.06 -0.04 1.90 1.87 1vi1A1 ARG 70 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1vi1A1 ARG 70 HG2 0.00 0.01 -0.08 -0.04 1.67 1.56 1vi1A1 ARG 70 HG3 -0.00 0.02 0.01 -0.04 1.67 1.66 1vi1A1 ARG 70 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1vi1A1 ARG 70 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1vi1A1 ALA 71 H 0.01 0.59 -0.11 -0.55 8.40 8.34 1vi1A1 ALA 71 HA 0.00 -0.07 0.43 -0.75 4.34 3.95 1vi1A1 ALA 71 HB3 0.00 -0.01 0.15 -0.04 1.41 1.51 1vi1A1 VAL 72 H 0.02 0.61 -0.09 -0.55 8.24 8.24 1vi1A1 VAL 72 HA 0.02 0.02 -0.02 -0.75 4.13 3.39 1vi1A1 VAL 72 HB 0.07 0.07 -0.02 -0.04 2.12 2.20 1vi1A1 VAL 72 HG13 0.07 0.00 -0.22 -0.04 0.97 0.79 1vi1A1 VAL 72 HG23 0.02 0.00 -0.01 -0.04 0.95 0.93 1vi1A1 ARG 73 H 0.02 0.25 -0.50 -0.55 8.46 7.67 1vi1A1 ARG 73 HA 0.01 0.11 0.63 -0.75 4.34 4.34 1vi1A1 ARG 73 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 1vi1A1 ARG 73 HB3 0.00 0.01 0.14 -0.04 1.80 1.91 1vi1A1 ARG 73 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.47 1vi1A1 ARG 73 HG3 -0.02 0.01 0.05 -0.04 1.67 1.67 1vi1A1 ARG 73 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.05 1vi1A1 ARG 73 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1vi1A1 ARG 74 H 0.00 0.65 0.11 -0.55 8.46 8.67 1vi1A1 ARG 74 HA -0.00 0.07 0.60 -0.75 4.34 4.25 1vi1A1 ARG 74 HB2 -0.00 0.00 0.09 -0.04 1.90 1.95 1vi1A1 ARG 74 HB3 -0.00 -0.04 0.13 -0.04 1.80 1.84 1vi1A1 ARG 74 HG2 -0.00 -0.05 -0.13 -0.04 1.67 1.45 1vi1A1 ARG 74 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 1vi1A1 ARG 74 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.09 1vi1A1 ARG 74 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1vi1A1 LYS 75 H -0.00 0.80 0.19 -0.55 8.42 8.85 1vi1A1 LYS 75 HA -0.01 0.06 0.61 -0.75 4.32 4.23 1vi1A1 LYS 75 HB2 -0.00 0.09 0.09 -0.04 1.87 2.01 1vi1A1 LYS 75 HB3 -0.01 -0.15 0.03 -0.04 1.79 1.62 1vi1A1 LYS 75 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 1vi1A1 LYS 75 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 1vi1A1 LYS 75 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.53 1vi1A1 LYS 75 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1vi1A1 LYS 75 HE2 -0.01 -0.03 0.07 -0.04 2.99 2.98 1vi1A1 LYS 75 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1vi1A1 LYS 76 H -0.01 0.48 -0.23 -0.55 8.42 8.11 1vi1A1 LYS 76 HA -0.00 0.19 0.19 -0.75 4.32 3.94 1vi1A1 ASN 77 H -0.02 -0.01 -0.76 -0.55 8.53 7.19 1vi1A1 ASN 77 HA -0.03 0.29 0.85 -0.75 4.76 5.11 1vi1A1 ASN 77 HB2 -0.03 -0.02 -0.11 -0.04 2.88 2.67 1vi1A1 ASN 77 HB3 -0.06 -0.16 0.04 -0.04 2.79 2.57 1vi1A1 ASN 77 HD21 -0.08 0.09 0.10 -0.04 7.03 7.10 1vi1A1 ASN 77 HD22 -0.13 -0.31 0.19 -0.04 7.74 7.45 1vi1A1 SER 78 H -0.02 0.48 -0.16 -0.55 8.46 8.21 1vi1A1 SER 78 HA -0.03 0.14 0.48 -0.75 4.49 4.32 1vi1A1 SER 78 HB2 -0.01 -0.17 -0.10 -0.04 3.95 3.62 1vi1A1 SER 78 HB3 -0.01 -0.10 -0.23 -0.04 3.93 3.54 1vi1A1 SER 79 H -0.01 0.17 0.08 -0.55 8.46 8.15 1vi1A1 SER 79 HA -0.01 0.10 0.22 -0.75 4.49 4.05 1vi1A1 SER 79 HB2 -0.00 0.08 0.08 -0.04 3.95 4.07 1vi1A1 SER 79 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 1vi1A1 VAL 81 HA 0.00 -0.03 0.26 -0.75 4.13 3.61 1vi1A1 VAL 81 HB -0.00 -0.10 -0.05 -0.04 2.12 1.93 1vi1A1 VAL 81 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 1vi1A1 VAL 81 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1vi1A1 LEU 82 H -0.01 0.45 -0.66 -0.55 8.37 7.60 1vi1A1 LEU 82 HA -0.00 -0.03 -0.12 -0.75 4.35 3.45 1vi1A1 LEU 82 HB2 -0.01 0.13 0.02 -0.04 1.64 1.74 1vi1A1 LEU 82 HB3 -0.00 -0.10 0.02 -0.04 1.64 1.52 1vi1A1 LEU 82 HG -0.02 0.02 -0.07 -0.04 1.64 1.53 1vi1A1 LEU 82 HD13 -0.04 0.00 -0.25 -0.04 0.93 0.61 1vi1A1 LEU 82 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 1vi1A1 ALA 84 HA -0.00 -0.10 0.27 -0.75 4.34 3.75 1vi1A1 ALA 84 HB3 -0.00 0.01 0.00 -0.04 1.41 1.37 1vi1A1 GLN 85 H 0.00 0.55 -0.76 -0.55 8.47 7.72 1vi1A1 GLN 85 HA 0.01 0.02 0.28 -0.75 4.36 3.92 1vi1A1 GLN 85 HB2 0.00 0.06 -0.11 -0.04 2.15 2.06 1vi1A1 GLN 85 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.92 1vi1A1 GLN 85 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.25 1vi1A1 GLN 85 HG3 0.01 0.19 -0.20 -0.04 2.39 2.35 1vi1A1 GLN 85 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.83 1vi1A1 GLN 85 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.59 1vi1A1 GLU 86 H 0.00 0.37 0.09 -0.55 8.60 8.52 1vi1A1 GLU 86 HA 0.00 0.04 0.39 -0.75 4.29 3.97 1vi1A1 GLU 86 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.02 1vi1A1 GLU 86 HB3 0.01 0.03 -0.17 -0.04 1.99 1.81 1vi1A1 GLU 86 HG2 0.01 0.17 0.01 -0.04 2.34 2.49 1vi1A1 GLU 86 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.20 1vi1A1 VAL 87 H 0.00 0.14 -0.29 -0.55 8.24 7.54 1vi1A1 VAL 87 HA -0.00 0.15 0.22 -0.75 4.13 3.75 1vi1A1 VAL 87 HB -0.00 0.12 0.06 -0.04 2.12 2.26 1vi1A1 VAL 87 HG13 -0.00 0.03 -0.23 -0.04 0.97 0.72 1vi1A1 VAL 87 HG23 -0.00 -0.04 -0.31 -0.04 0.95 0.55 1vi1A1 ALA 88 H 0.00 0.47 -0.14 -0.55 8.40 8.19 1vi1A1 ALA 88 HA 0.00 0.05 0.25 -0.75 4.34 3.89 1vi1A1 ALA 88 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.30 1vi1A1 GLU 89 H 0.00 0.51 -0.37 -0.55 8.60 8.19 1vi1A1 GLU 89 HA 0.00 0.13 0.91 -0.75 4.29 4.58 1vi1A1 GLU 89 HB2 0.00 0.00 0.07 -0.04 2.09 2.12 1vi1A1 GLU 89 HB3 0.00 -0.10 0.16 -0.04 1.99 2.01 1vi1A1 GLU 89 HG2 0.00 -0.04 -0.15 -0.04 2.34 2.12 1vi1A1 GLU 89 HG3 0.00 0.44 0.05 -0.04 2.34 2.79 1vi1A1 ASN 90 H -0.00 0.45 -0.30 -0.55 8.53 8.13 1vi1A1 ASN 90 HA -0.01 0.08 0.31 -0.75 4.76 4.39 1vi1A1 ASN 90 HB2 -0.00 0.12 -0.18 -0.04 2.88 2.77 1vi1A1 ASN 90 HB3 -0.01 -0.07 0.15 -0.04 2.79 2.82 1vi1A1 ASN 90 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 1vi1A1 ASN 90 HD22 -0.00 -0.02 -0.12 -0.04 7.74 7.55 1vi1A1 ARG 91 H -0.00 0.58 -0.07 -0.55 8.46 8.41 1vi1A1 ARG 91 HA -0.01 0.17 0.89 -0.75 4.34 4.63 1vi1A1 ARG 91 HB2 0.00 -0.00 -0.02 -0.04 1.90 1.84 1vi1A1 ARG 91 HB3 -0.00 -0.10 0.11 -0.04 1.80 1.76 1vi1A1 ARG 91 HG2 -0.00 0.03 -0.13 -0.04 1.67 1.53 1vi1A1 ARG 91 HG3 -0.00 0.22 -0.33 -0.04 1.67 1.51 1vi1A1 ARG 91 HD2 0.00 -0.08 -0.02 -0.04 3.22 3.09 1vi1A1 ARG 91 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 1vi1A1 ALA 92 H -0.01 0.32 -0.09 -0.55 8.40 8.08 1vi1A1 ALA 92 HA -0.01 0.01 0.17 -0.75 4.34 3.76 1vi1A1 ALA 92 HB3 0.00 0.02 -0.17 -0.04 1.41 1.23 1vi1A1 ASP 93 H -0.01 0.54 0.27 -0.55 8.40 8.65 1vi1A1 ASP 93 HA -0.01 0.17 0.79 -0.75 4.63 4.82 1vi1A1 ASP 93 HB2 -0.02 0.04 0.09 -0.04 2.71 2.78 1vi1A1 ASP 93 HB3 -0.02 0.01 0.14 -0.04 2.70 2.80 1vi1A1 ALA 94 H -0.00 0.18 0.24 -0.55 8.40 8.27 1vi1A1 ALA 94 HA -0.00 0.21 0.38 -0.75 4.34 4.17 1vi1A1 ALA 94 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1vi1A1 CYS 95 H -0.00 0.64 0.39 -0.55 8.50 8.98 1vi1A1 CYS 95 HA 0.00 0.24 0.34 -0.75 4.58 4.41 1vi1A1 CYS 95 HB2 -0.00 0.07 0.21 -0.04 2.97 3.21 1vi1A1 CYS 95 HB3 -0.00 -0.01 0.07 -0.04 2.97 2.99 1vi1A1 ILE 96 H 0.00 0.47 0.35 -0.55 8.25 8.52 1vi1A1 ILE 96 HA -0.01 0.21 0.65 -0.75 4.18 4.27 1vi1A1 ILE 96 HB 0.01 -0.07 0.09 -0.04 1.89 1.87 1vi1A1 ILE 96 HG12 -0.01 0.04 0.10 -0.04 1.49 1.58 1vi1A1 ILE 96 HG13 -0.00 -0.02 -0.50 -0.04 1.21 0.65 1vi1A1 ILE 96 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.79 1vi1A1 ILE 96 HD13 0.00 0.02 -0.20 -0.04 0.88 0.66 1vi1A1 SER 97 H -0.02 0.58 0.34 -0.55 8.46 8.81 1vi1A1 SER 97 HA -0.01 0.15 0.49 -0.75 4.49 4.37 1vi1A1 SER 97 HB2 -0.01 0.14 0.02 -0.04 3.95 4.05 1vi1A1 SER 97 HB3 -0.03 0.04 -0.03 -0.04 3.93 3.87 1vi1A1 ALA 98 H -0.01 0.18 0.06 -0.55 8.40 8.09 1vi1A1 ALA 98 HA -0.02 0.49 0.65 -0.75 4.34 4.71 1vi1A1 ALA 98 HB3 0.02 0.03 -0.19 -0.04 1.41 1.23 1vi1A1 GLY 99 H -0.02 -0.04 0.03 -0.55 8.43 7.85 1vi1A1 GLY 99 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.81 1vi1A1 GLY 99 HA3 -0.02 0.07 0.33 -0.51 4.01 3.89 1vi1A1 ASN 100 H -0.02 0.20 0.10 -0.55 8.53 8.26 1vi1A1 ASN 100 HA -0.02 0.05 0.33 -0.75 4.76 4.35 1vi1A1 ASN 100 HB2 -0.02 0.16 -0.02 -0.04 2.88 2.97 1vi1A1 ASN 100 HB3 -0.02 -0.02 0.11 -0.04 2.79 2.82 1vi1A1 ASN 100 HD21 -0.01 0.10 -0.11 -0.04 7.03 6.96 1vi1A1 ASN 100 HD22 -0.01 0.07 -0.11 -0.04 7.74 7.65 1vi1A1 THR 101 H -0.04 0.15 0.21 -0.55 8.28 8.05 1vi1A1 THR 101 HA -0.05 0.12 0.12 -0.75 4.39 3.82 1vi1A1 THR 101 HB -0.07 0.07 0.07 -0.04 4.32 4.34 1vi1A1 THR 101 HG23 -0.05 0.01 0.12 -0.04 1.22 1.26 1vi1A1 GLY 102 H -0.03 0.06 -0.14 -0.55 8.43 7.77 1vi1A1 GLY 102 HA2 -0.04 0.10 0.23 -0.51 4.01 3.79 1vi1A1 GLY 102 HA3 -0.02 -0.01 0.23 -0.51 4.01 3.70 1vi1A1 ALA 103 H -0.02 0.04 -0.34 -0.55 8.40 7.53 1vi1A1 ALA 103 HA -0.01 -0.02 0.49 -0.75 4.34 4.05 1vi1A1 ALA 103 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1vi1A1 LEU 104 H -0.04 0.53 -0.28 -0.55 8.37 8.04 1vi1A1 LEU 104 HA -0.04 0.02 0.10 -0.75 4.35 3.68 1vi1A1 LEU 104 HB2 -0.04 -0.06 -0.18 -0.04 1.64 1.31 1vi1A1 LEU 104 HB3 -0.06 0.22 0.03 -0.04 1.64 1.79 1vi1A1 LEU 104 HG -0.06 -0.01 -0.10 -0.04 1.64 1.43 1vi1A1 LEU 104 HD13 -0.03 -0.01 -0.14 -0.04 0.93 0.70 1vi1A1 LEU 104 HD23 -0.06 -0.01 -0.28 -0.04 0.89 0.50 1vi1A1 THR 106 HA -0.26 -0.10 0.30 -0.75 4.39 3.58 1vi1A1 THR 106 HB 0.03 0.08 -0.03 -0.04 4.32 4.36 1vi1A1 THR 106 HG23 0.23 -0.04 -0.06 -0.04 1.22 1.31 1vi1A1 ALA 107 H -0.04 0.79 -0.88 -0.55 8.40 7.73 1vi1A1 ALA 107 HA 0.02 -0.03 0.25 -0.75 4.34 3.83 1vi1A1 ALA 107 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1vi1A1 GLY 108 H -0.08 0.82 0.34 -0.55 8.43 8.97 1vi1A1 GLY 108 HA2 -0.05 0.02 0.47 -0.51 4.01 3.95 1vi1A1 GLY 108 HA3 -0.08 0.02 0.28 -0.51 4.01 3.72 1vi1A1 LEU 109 H -0.23 0.14 -0.30 -0.55 8.37 7.43 1vi1A1 LEU 109 HA -0.18 0.07 0.21 -0.75 4.35 3.70 1vi1A1 LEU 109 HB2 -0.34 -0.04 0.01 -0.04 1.64 1.23 1vi1A1 LEU 109 HB3 -0.91 0.06 0.08 -0.04 1.64 0.83 1vi1A1 LEU 109 HG -0.43 0.03 -0.18 -0.04 1.64 1.03 1vi1A1 LEU 109 HD13 -0.12 0.00 -0.04 -0.04 0.93 0.73 1vi1A1 LEU 109 HD23 -0.43 -0.02 -0.02 -0.04 0.89 0.38 1vi1A1 PHE 110 H -0.25 0.59 -0.02 -0.55 8.34 8.10 1vi1A1 PHE 110 HA -0.01 0.12 0.65 -0.75 4.62 4.63 1vi1A1 PHE 110 HB2 -0.01 0.06 -0.01 -0.04 3.15 3.15 1vi1A1 PHE 110 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.01 1vi1A1 PHE 110 HD2 -0.01 0.06 -0.09 -0.04 7.28 7.21 1vi1A1 PHE 110 HE2 -0.01 -0.05 -0.03 -0.04 7.38 7.26 1vi1A1 PHE 110 HZ -0.01 -0.06 -0.01 -0.04 7.32 7.20 1vi1A1 ILE 111 H 0.03 0.41 -0.16 -0.55 8.25 7.98 1vi1A1 ILE 111 HA 0.06 0.13 0.82 -0.75 4.18 4.43 1vi1A1 ILE 111 HB 0.02 0.23 0.18 -0.04 1.89 2.28 1vi1A1 ILE 111 HG12 0.05 -0.01 -0.09 -0.04 1.49 1.40 1vi1A1 ILE 111 HG13 0.07 -0.09 -0.08 -0.04 1.21 1.06 1vi1A1 ILE 111 HG23 0.02 -0.02 -0.33 -0.04 0.93 0.56 1vi1A1 ILE 111 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.82 1vi1A1 VAL 112 H -0.00 0.29 0.16 -0.55 8.24 8.14 1vi1A1 VAL 112 HA 0.00 0.01 0.33 -0.75 4.13 3.72 1vi1A1 VAL 112 HB -0.02 0.23 0.27 -0.04 2.12 2.56 1vi1A1 VAL 112 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 1vi1A1 VAL 112 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 1vi1A1 GLY 113 H -0.01 0.26 -0.17 -0.55 8.43 7.96 1vi1A1 GLY 113 HA2 0.02 0.11 0.30 -0.51 4.01 3.93 1vi1A1 GLY 113 HA3 0.01 0.16 0.71 -0.51 4.01 4.39 1vi1A1 ARG 114 H 0.01 0.15 0.17 -0.55 8.46 8.24 1vi1A1 ARG 114 HA -0.00 0.14 0.98 -0.75 4.34 4.70 1vi1A1 ARG 114 HB2 0.01 -0.07 0.03 -0.04 1.90 1.84 1vi1A1 ARG 114 HB3 0.01 0.13 0.03 -0.04 1.80 1.92 1vi1A1 ARG 114 HG2 -0.02 -0.04 -0.21 -0.04 1.67 1.36 1vi1A1 ARG 114 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 1vi1A1 ARG 114 HD2 -0.01 -0.09 -0.24 -0.04 3.22 2.84 1vi1A1 ARG 114 HD3 -0.02 -0.13 0.00 -0.04 3.22 3.03 1vi1A1 ILE 115 H 0.01 0.76 0.17 -0.55 8.25 8.63 1vi1A1 ILE 115 HA 0.00 0.02 0.36 -0.75 4.18 3.81 1vi1A1 ILE 115 HB 0.01 -0.05 -0.07 -0.04 1.89 1.74 1vi1A1 ILE 115 HG12 0.00 0.01 -0.21 -0.04 1.49 1.25 1vi1A1 ILE 115 HG13 0.01 0.05 -0.74 -0.04 1.21 0.48 1vi1A1 ILE 115 HG23 0.00 0.03 -0.17 -0.04 0.93 0.76 1vi1A1 ILE 115 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.74 1vi1A1 LYS 116 H 0.00 0.12 0.13 -0.55 8.42 8.12 1vi1A1 LYS 116 HA 0.01 -0.00 0.34 -0.75 4.32 3.91 1vi1A1 LYS 116 HB2 0.00 0.03 0.19 -0.04 1.87 2.05 1vi1A1 LYS 116 HB3 0.00 0.03 0.16 -0.04 1.79 1.94 1vi1A1 LYS 116 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1vi1A1 LYS 116 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1vi1A1 LYS 116 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 1vi1A1 LYS 116 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 1vi1A1 LYS 116 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1vi1A1 LYS 116 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1vi1A1 GLY 117 H 0.01 0.12 0.19 -0.55 8.43 8.20 1vi1A1 GLY 117 HA2 0.01 -0.07 0.29 -0.51 4.01 3.73 1vi1A1 GLY 117 HA3 0.01 0.20 0.52 -0.51 4.01 4.22 1vi1A1 ILE 118 H 0.02 0.56 -0.12 -0.55 8.25 8.16 1vi1A1 ILE 118 HA 0.03 0.11 0.90 -0.75 4.18 4.46 1vi1A1 ILE 118 HB 0.02 0.15 0.05 -0.04 1.89 2.07 1vi1A1 ILE 118 HG12 0.02 0.06 -0.35 -0.04 1.49 1.17 1vi1A1 ILE 118 HG13 0.03 -0.05 -0.09 -0.04 1.21 1.06 1vi1A1 ILE 118 HG23 0.05 -0.05 -0.39 -0.04 0.93 0.49 1vi1A1 ILE 118 HD13 0.04 0.02 -0.10 -0.04 0.88 0.80 1vi1A1 ASP 119 H 0.04 0.16 0.03 -0.55 8.40 8.08 1vi1A1 ASP 119 HA 0.02 0.05 0.27 -0.75 4.63 4.21 1vi1A1 ASP 119 HB2 0.13 -0.04 0.17 -0.04 2.71 2.92 1vi1A1 ASP 119 HB3 0.07 -0.04 0.02 -0.04 2.70 2.71 1vi1A1 ARG 120 H -0.05 0.15 0.05 -0.55 8.46 8.05 1vi1A1 ARG 120 HA -0.05 0.22 0.75 -0.75 4.34 4.50 1vi1A1 ARG 120 HB2 -0.42 -0.14 0.01 -0.04 1.90 1.30 1vi1A1 ARG 120 HB3 -0.11 0.08 -0.11 -0.04 1.80 1.62 1vi1A1 ARG 120 HG2 -0.13 0.06 -0.08 -0.04 1.67 1.49 1vi1A1 ARG 120 HG3 -0.20 0.07 -0.62 -0.04 1.67 0.89 1vi1A1 ARG 120 HD2 -0.17 0.03 -0.09 -0.04 3.22 2.95 1vi1A1 ARG 120 HD3 -1.41 -0.11 -0.08 -0.04 3.22 1.58 1vi1A1 PRO 121 HA 0.06 0.25 0.48 -0.51 4.44 4.72 1vi1A1 PRO 121 HB2 -0.06 -0.03 -0.17 -0.04 2.28 1.99 1vi1A1 PRO 121 HB3 -0.02 0.04 -0.16 -0.04 2.02 1.84 1vi1A1 PRO 121 HG2 -0.08 -0.09 -0.18 -0.04 2.03 1.64 1vi1A1 PRO 121 HG3 -0.09 0.06 -0.11 -0.04 2.03 1.85 1vi1A1 PRO 121 HD2 -0.06 0.02 0.10 -0.04 3.68 3.71 1vi1A1 PRO 121 HD3 -0.05 0.23 0.08 -0.04 3.65 3.87 1vi1A1 ALA 122 H -0.11 0.61 0.19 -0.55 8.40 8.55 1vi1A1 ALA 122 HA -0.32 -0.01 0.98 -0.75 4.34 4.24 1vi1A1 ALA 122 HB3 -0.86 0.02 -0.06 -0.04 1.41 0.46 1vi1A1 LEU 123 H -0.25 -0.19 0.27 -0.55 8.37 7.66 1vi1A1 LEU 123 HA -0.27 0.33 0.77 -0.75 4.35 4.43 1vi1A1 LEU 123 HB2 -0.17 -0.17 0.15 -0.04 1.64 1.41 1vi1A1 LEU 123 HB3 -0.19 -0.23 0.13 -0.04 1.64 1.30 1vi1A1 LEU 123 HG -0.20 0.08 -0.14 -0.04 1.64 1.33 1vi1A1 LEU 123 HD13 -0.16 0.06 -0.13 -0.04 0.93 0.66 1vi1A1 LEU 123 HD23 -0.13 0.00 -0.12 -0.04 0.89 0.60 1vi1A1 ALA 124 H -0.49 0.87 0.38 -0.55 8.40 8.62 1vi1A1 ALA 124 HA -0.41 0.36 1.16 -0.75 4.34 4.70 1vi1A1 ALA 124 HB3 -1.24 -0.00 0.05 -0.04 1.41 0.17 1vi1A1 PRO 125 HA -0.17 0.20 0.58 -0.51 4.44 4.55 1vi1A1 PRO 125 HB2 -0.06 0.12 -0.11 -0.04 2.28 2.20 1vi1A1 PRO 125 HB3 -0.10 -0.07 -0.01 -0.04 2.02 1.80 1vi1A1 PRO 125 HG2 -0.15 0.04 0.01 -0.04 2.03 1.89 1vi1A1 PRO 125 HG3 -0.15 -0.05 -0.01 -0.04 2.03 1.78 1vi1A1 PRO 125 HD2 -0.24 0.42 0.35 -0.04 3.68 4.17 1vi1A1 PRO 125 HD3 -0.25 0.05 -0.03 -0.04 3.65 3.37 1vi1A1 THR 126 H -0.08 0.21 0.09 -0.55 8.28 7.94 1vi1A1 THR 126 HA -0.30 0.25 1.10 -0.75 4.39 4.69 1vi1A1 THR 126 HB -0.43 -0.01 0.22 -0.04 4.32 4.07 1vi1A1 THR 126 HG23 -0.46 0.01 -0.02 -0.04 1.22 0.71 1vi1A1 LEU 127 H -0.49 0.38 0.21 -0.55 8.37 7.92 1vi1A1 LEU 127 HA 0.01 0.15 0.77 -0.75 4.35 4.53 1vi1A1 LEU 127 HB2 -0.48 -0.03 -0.05 -0.04 1.64 1.04 1vi1A1 LEU 127 HB3 0.10 0.07 0.08 -0.04 1.64 1.85 1vi1A1 LEU 127 HG -0.31 0.00 -0.15 -0.04 1.64 1.14 1vi1A1 LEU 127 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1vi1A1 LEU 127 HD23 0.18 0.00 -0.07 -0.04 0.89 0.97 1vi1A1 PRO 128 HA 0.27 0.11 0.57 -0.51 4.44 4.88 1vi1A1 PRO 128 HB2 0.08 0.25 -0.07 -0.04 2.28 2.50 1vi1A1 PRO 128 HB3 0.15 0.08 0.03 -0.04 2.02 2.25 1vi1A1 PRO 128 HG2 -0.02 -0.07 -0.05 -0.04 2.03 1.85 1vi1A1 PRO 128 HG3 -0.23 0.10 0.03 -0.04 2.03 1.88 1vi1A1 PRO 128 HD2 0.02 -0.03 0.16 -0.04 3.68 3.79 1vi1A1 PRO 128 HD3 -0.05 0.14 0.17 -0.04 3.65 3.86 1vi1A1 THR 129 H 0.16 0.21 0.02 -0.55 8.28 8.12 1vi1A1 THR 129 HA 0.09 0.28 1.08 -0.75 4.39 5.07 1vi1A1 THR 129 HB 0.02 -0.03 0.07 -0.04 4.32 4.34 1vi1A1 THR 129 HG23 0.03 0.04 -0.23 -0.04 1.22 1.02 1vi1A1 VAL 130 H 0.02 0.76 0.31 -0.55 8.24 8.78 1vi1A1 VAL 130 HA 0.03 0.09 0.23 -0.75 4.13 3.73 1vi1A1 SER 131 H 0.02 -0.03 -0.16 -0.55 8.46 7.74 1vi1A1 SER 131 HA 0.02 0.05 0.33 -0.75 4.49 4.14 1vi1A1 SER 131 HB2 0.02 0.03 0.08 -0.04 3.95 4.03 1vi1A1 SER 131 HB3 0.02 -0.06 0.12 -0.04 3.93 3.97 1vi1A1 GLY 132 H 0.06 -0.22 -0.01 -0.55 8.43 7.71 1vi1A1 GLY 132 HA2 0.09 0.18 0.29 -0.51 4.01 4.06 1vi1A1 GLY 132 HA3 0.06 0.18 0.70 -0.51 4.01 4.44 1vi1A1 ASP 133 H 0.08 -0.09 0.10 -0.55 8.40 7.94 1vi1A1 ASP 133 HA 0.12 0.10 0.30 -0.75 4.63 4.40 1vi1A1 ASP 133 HB2 0.08 0.11 0.11 -0.04 2.71 2.97 1vi1A1 ASP 133 HB3 0.08 0.05 0.09 -0.04 2.70 2.88 1vi1A1 GLY 134 H 0.14 -0.17 -0.10 -0.55 8.43 7.75 1vi1A1 GLY 134 HA2 0.16 -0.02 0.39 -0.51 4.01 4.03 1vi1A1 GLY 134 HA3 -0.04 0.25 0.82 -0.51 4.01 4.53 1vi1A1 PHE 135 H -0.09 0.63 0.32 -0.55 8.34 8.65 1vi1A1 PHE 135 HA -0.02 0.20 0.44 -0.75 4.62 4.49 1vi1A1 PHE 135 HB2 0.01 0.02 0.08 -0.04 3.15 3.21 1vi1A1 PHE 135 HB3 -0.00 0.08 -0.07 -0.04 3.06 3.03 1vi1A1 PHE 135 HD2 0.00 -0.01 -0.32 -0.04 7.28 6.92 1vi1A1 PHE 135 HE2 0.02 0.01 -0.24 -0.04 7.38 7.12 1vi1A1 PHE 135 HZ 0.03 -0.09 -0.18 -0.04 7.32 7.03 1vi1A1 LEU 136 H 0.08 0.51 0.22 -0.55 8.37 8.64 1vi1A1 LEU 136 HA -0.25 0.30 1.15 -0.75 4.35 4.80 1vi1A1 LEU 136 HB2 0.05 0.01 0.22 -0.04 1.64 1.87 1vi1A1 LEU 136 HB3 -0.06 -0.05 -0.19 -0.04 1.64 1.30 1vi1A1 LEU 136 HG 0.08 0.05 -0.04 -0.04 1.64 1.68 1vi1A1 LEU 136 HD13 0.23 -0.01 -0.03 -0.04 0.93 1.09 1vi1A1 LEU 136 HD23 -0.19 0.00 -0.17 -0.04 0.89 0.49 1vi1A1 LEU 137 H -0.27 0.55 0.12 -0.55 8.37 8.22 1vi1A1 LEU 137 HA -0.07 0.23 0.89 -0.75 4.35 4.65 1vi1A1 LEU 137 HB2 -0.34 -0.01 -0.11 -0.04 1.64 1.14 1vi1A1 LEU 137 HB3 -0.20 -0.02 0.12 -0.04 1.64 1.49 1vi1A1 LEU 137 HG -0.06 0.02 -0.22 -0.04 1.64 1.34 1vi1A1 LEU 137 HD13 0.09 0.03 -0.08 -0.04 0.93 0.92 1vi1A1 LEU 137 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 1vi1A1 LEU 138 H -0.03 0.64 0.22 -0.55 8.37 8.65 1vi1A1 LEU 138 HA -0.27 0.07 0.81 -0.75 4.35 4.21 1vi1A1 LEU 138 HB2 -0.00 0.09 -0.02 -0.04 1.64 1.67 1vi1A1 LEU 138 HB3 -0.03 -0.09 0.00 -0.04 1.64 1.48 1vi1A1 LEU 138 HG -0.37 -0.16 -0.09 -0.04 1.64 0.97 1vi1A1 LEU 138 HD13 -0.27 0.01 -0.10 -0.04 0.93 0.53 1vi1A1 LEU 138 HD23 0.17 0.03 0.01 -0.04 0.89 1.06 1vi1A1 ASP 139 H -0.32 0.38 0.08 -0.55 8.40 7.99 1vi1A1 ASP 139 HA -0.30 -0.13 0.51 -0.75 4.63 3.95 1vi1A1 ASP 139 HB2 -0.62 0.14 0.00 -0.04 2.71 2.18 1vi1A1 ASP 139 HB3 -0.05 0.07 0.11 -0.04 2.70 2.79 1vi1A1 VAL 140 H -0.18 0.18 0.21 -0.55 8.24 7.91 1vi1A1 VAL 140 HA -0.10 0.06 0.59 -0.75 4.13 3.93 1vi1A1 VAL 140 HB -0.12 -0.02 0.02 -0.04 2.12 1.96 1vi1A1 VAL 140 HG13 -0.13 0.06 -0.27 -0.04 0.97 0.59 1vi1A1 VAL 140 HG23 -0.16 0.06 -0.12 -0.04 0.95 0.68 1vi1A1 GLY 141 H -0.10 -0.11 0.07 -0.55 8.43 7.74 1vi1A1 GLY 141 HA2 -0.06 0.09 0.22 -0.51 4.01 3.75 1vi1A1 GLY 141 HA3 -0.09 0.17 0.50 -0.51 4.01 4.08 1vi1A1 ALA 142 H -0.12 -0.08 0.18 -0.55 8.40 7.84 1vi1A1 ALA 142 HA -0.09 0.14 0.33 -0.75 4.34 3.97 1vi1A1 ALA 142 HB3 -0.12 0.02 0.01 -0.04 1.41 1.28 1vi1A1 ASN 143 H -0.02 -0.02 -0.14 -0.55 8.53 7.80 1vi1A1 ASN 143 HA 0.01 0.13 0.48 -0.75 4.76 4.63 1vi1A1 ASN 143 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.82 1vi1A1 ASN 143 HB3 -0.02 0.21 -0.23 -0.04 2.79 2.71 1vi1A1 ASN 143 HD21 0.20 -0.01 0.05 -0.04 7.03 7.24 1vi1A1 ASN 143 HD22 0.01 -0.11 0.00 -0.04 7.74 7.60 1vi1A1 VAL 144 H 0.05 0.24 0.07 -0.55 8.24 8.05 1vi1A1 VAL 144 HA 0.12 -0.09 0.33 -0.75 4.13 3.72 1vi1A1 VAL 144 HB 0.15 -0.01 0.02 -0.04 2.12 2.24 1vi1A1 VAL 144 HG13 0.14 0.03 -0.10 -0.04 0.97 0.99 1vi1A1 VAL 144 HG23 0.05 0.03 -0.05 -0.04 0.95 0.95 1vi1A1 ASP 145 H 0.06 0.17 -0.08 -0.55 8.40 8.00 1vi1A1 ASP 145 HA 0.04 0.20 0.97 -0.75 4.63 5.08 1vi1A1 ASP 145 HB2 0.03 0.00 0.20 -0.04 2.71 2.91 1vi1A1 ASP 145 HB3 0.02 0.05 0.17 -0.04 2.70 2.90 1vi1A1 ALA 146 H 0.10 0.04 -0.17 -0.55 8.40 7.83 1vi1A1 ALA 146 HA 0.24 0.12 0.37 -0.75 4.34 4.32 1vi1A1 ALA 146 HB3 0.15 0.00 0.02 -0.04 1.41 1.55 1vi1A1 LYS 147 H 0.10 0.14 0.19 -0.55 8.42 8.29 1vi1A1 LYS 147 HA -0.09 0.22 0.75 -0.75 4.32 4.44 1vi1A1 LYS 147 HB2 -1.01 -0.07 0.08 -0.04 1.87 0.83 1vi1A1 LYS 147 HB3 -0.32 -0.01 0.02 -0.04 1.79 1.44 1vi1A1 LYS 147 HG2 -0.08 0.06 -0.02 -0.04 1.46 1.38 1vi1A1 LYS 147 HG3 -0.01 0.04 -0.18 -0.04 1.46 1.27 1vi1A1 LYS 147 HD2 -0.13 -0.01 -0.01 -0.04 1.69 1.49 1vi1A1 LYS 147 HD3 -0.10 0.01 -0.00 -0.04 1.68 1.55 1vi1A1 LYS 147 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1vi1A1 LYS 147 HE3 0.08 0.02 -0.02 -0.04 2.99 3.03 1vi1A1 PRO 148 HA -0.08 0.07 0.38 -0.51 4.44 4.29 1vi1A1 PRO 148 HB2 -0.09 0.03 0.08 -0.04 2.28 2.26 1vi1A1 PRO 148 HB3 -0.06 0.09 -0.12 -0.04 2.02 1.89 1vi1A1 PRO 148 HG2 -0.05 0.08 0.11 -0.04 2.03 2.13 1vi1A1 PRO 148 HG3 -0.03 0.16 0.18 -0.04 2.03 2.29 1vi1A1 PRO 148 HD2 -0.10 0.13 0.22 -0.04 3.68 3.88 1vi1A1 PRO 148 HD3 -0.06 0.14 0.24 -0.04 3.65 3.94 1vi1A1 GLU 149 H -0.19 0.13 -0.14 -0.55 8.60 7.85 1vi1A1 GLU 149 HA -0.12 0.11 0.31 -0.75 4.29 3.83 1vi1A1 GLU 149 HB2 -0.27 -0.03 -0.17 -0.04 2.09 1.58 1vi1A1 GLU 149 HB3 -0.10 0.10 -0.03 -0.04 1.99 1.93 1vi1A1 GLU 149 HG2 -0.11 0.06 0.03 -0.04 2.34 2.28 1vi1A1 GLU 149 HG3 -0.22 -0.13 0.01 -0.04 2.34 1.96 1vi1A1 HIS 150 H -0.52 0.07 -0.18 -0.55 8.41 7.23 1vi1A1 HIS 150 HA -0.26 0.10 0.74 -0.75 4.63 4.46 1vi1A1 HIS 150 HB2 -0.28 0.01 0.12 -0.04 3.26 3.07 1vi1A1 HIS 150 HB3 -0.40 0.09 0.02 -0.04 3.20 2.87 1vi1A1 HIS 150 HD2 -0.07 0.04 -0.01 -0.04 6.97 6.89 1vi1A1 HIS 150 HE1 -0.01 0.08 -0.00 -0.04 7.75 7.77 1vi1A1 LEU 151 H -0.23 0.32 -0.05 -0.55 8.37 7.87 1vi1A1 LEU 151 HA -0.40 0.06 0.42 -0.75 4.35 3.68 1vi1A1 LEU 151 HB2 -0.09 0.04 0.10 -0.04 1.64 1.65 1vi1A1 LEU 151 HB3 -0.04 0.03 -0.07 -0.04 1.64 1.52 1vi1A1 LEU 151 HG 0.14 0.13 -0.14 -0.04 1.64 1.73 1vi1A1 LEU 151 HD13 -0.04 -0.04 -0.19 -0.04 0.93 0.62 1vi1A1 LEU 151 HD23 0.06 -0.04 -0.23 -0.04 0.89 0.65 1vi1A1 VAL 152 H -0.14 0.41 -0.18 -0.55 8.24 7.78 1vi1A1 VAL 152 HA -0.09 0.02 0.23 -0.75 4.13 3.54 1vi1A1 VAL 152 HB -0.08 0.11 0.03 -0.04 2.12 2.14 1vi1A1 VAL 152 HG13 -0.09 0.02 -0.11 -0.04 0.97 0.74 1vi1A1 VAL 152 HG23 -0.11 0.04 -0.07 -0.04 0.95 0.76 1vi1A1 GLN 153 H -0.11 0.22 -0.39 -0.55 8.47 7.64 1vi1A1 GLN 153 HA 0.01 0.06 0.37 -0.75 4.36 4.05 1vi1A1 GLN 153 HB2 -0.03 0.06 0.23 -0.04 2.15 2.37 1vi1A1 GLN 153 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 1vi1A1 GLN 153 HG2 -0.01 0.01 0.07 -0.04 2.40 2.43 1vi1A1 GLN 153 HG3 -0.01 0.17 0.23 -0.04 2.39 2.73 1vi1A1 GLN 153 HE21 0.02 0.51 0.28 -0.04 6.97 7.74 1vi1A1 GLN 153 HE22 0.01 0.01 0.09 -0.04 7.69 7.76 1vi1A1 TYR 154 H -0.11 0.49 -0.19 -0.55 8.29 7.92 1vi1A1 TYR 154 HA 0.07 -0.01 0.20 -0.75 4.56 4.07 1vi1A1 TYR 154 HB2 0.04 0.11 0.16 -0.04 3.06 3.32 1vi1A1 TYR 154 HB3 0.04 -0.09 -0.03 -0.04 2.98 2.87 1vi1A1 TYR 154 HD2 0.04 0.03 -0.08 -0.04 7.15 7.10 1vi1A1 TYR 154 HE2 0.01 0.08 -0.09 -0.04 6.85 6.81 1vi1A1 ALA 155 H 0.09 0.42 -0.11 -0.55 8.40 8.26 1vi1A1 ALA 155 HA 0.10 -0.05 0.35 -0.75 4.34 3.99 1vi1A1 ALA 155 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 1vi1A1 ILE 156 H 0.04 0.40 -0.29 -0.55 8.25 7.86 1vi1A1 ILE 156 HA 0.02 0.03 0.20 -0.75 4.18 3.68 1vi1A1 ILE 156 HB 0.03 0.14 0.09 -0.04 1.89 2.11 1vi1A1 ILE 156 HG12 -0.00 0.03 -0.09 -0.04 1.49 1.39 1vi1A1 ILE 156 HG13 -0.01 -0.06 -0.09 -0.04 1.21 1.01 1vi1A1 ILE 156 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1vi1A1 ILE 156 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1vi1A1 GLY 158 HA2 0.26 -0.13 0.28 -0.51 4.01 3.90 1vi1A1 GLY 158 HA3 0.17 -0.01 0.12 -0.51 4.01 3.78 1vi1A1 SER 159 H 0.07 0.76 -0.69 -0.55 8.46 8.06 1vi1A1 SER 159 HA 0.06 -0.08 0.48 -0.75 4.49 4.20 1vi1A1 SER 159 HB2 0.05 0.21 0.10 -0.04 3.95 4.28 1vi1A1 SER 159 HB3 0.03 0.08 0.14 -0.04 3.93 4.13 1vi1A1 VAL 160 H 0.00 0.70 0.23 -0.55 8.24 8.63 1vi1A1 VAL 160 HA -0.02 0.05 0.34 -0.75 4.13 3.74 1vi1A1 VAL 160 HB -0.07 -0.03 -0.01 -0.04 2.12 1.97 1vi1A1 VAL 160 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.68 1vi1A1 VAL 160 HG23 -0.02 0.07 -0.00 -0.04 0.95 0.96 1vi1A1 TYR 161 H -0.04 0.16 -0.18 -0.55 8.29 7.67 1vi1A1 TYR 161 HA -0.14 -0.00 0.48 -0.75 4.56 4.14 1vi1A1 TYR 161 HB2 -0.65 -0.04 0.07 -0.04 3.06 2.40 1vi1A1 TYR 161 HB3 -0.13 0.11 0.11 -0.04 2.98 3.03 1vi1A1 TYR 161 HD2 -0.04 0.01 -0.14 -0.04 7.15 6.94 1vi1A1 TYR 161 HE2 0.08 0.05 -0.07 -0.04 6.85 6.87 1vi1A1 SER 162 H 0.15 0.74 -0.16 -0.55 8.46 8.65 1vi1A1 SER 162 HA 0.11 -0.04 0.31 -0.75 4.49 4.11 1vi1A1 SER 162 HB2 0.14 0.21 0.10 -0.04 3.95 4.36 1vi1A1 SER 162 HB3 0.07 0.05 0.06 -0.04 3.93 4.07 1vi1A1 GLN 163 H 0.01 0.64 -0.05 -0.55 8.47 8.51 1vi1A1 GLN 163 HA -0.01 0.18 0.63 -0.75 4.36 4.41 1vi1A1 GLN 163 HB2 0.00 0.38 0.21 -0.04 2.15 2.70 1vi1A1 GLN 163 HB3 0.00 0.04 0.16 -0.04 2.02 2.19 1vi1A1 GLN 163 HG2 -0.02 -0.02 -0.06 -0.04 2.40 2.26 1vi1A1 GLN 163 HG3 -0.02 -0.07 -0.05 -0.04 2.39 2.21 1vi1A1 GLN 163 HE21 -0.00 -0.10 0.05 -0.04 6.97 6.88 1vi1A1 GLN 163 HE22 -0.01 -0.06 0.05 -0.04 7.69 7.63 1vi1A1 GLN 164 H -0.09 0.39 -0.13 -0.55 8.47 8.10 1vi1A1 GLN 164 HA -0.06 0.13 0.61 -0.75 4.36 4.28 1vi1A1 GLN 164 HB2 -0.13 0.00 0.20 -0.04 2.15 2.17 1vi1A1 GLN 164 HB3 -0.10 -0.02 -0.02 -0.04 2.02 1.83 1vi1A1 GLN 164 HG2 -0.05 0.04 0.00 -0.04 2.40 2.35 1vi1A1 GLN 164 HG3 -0.06 -0.08 -0.04 -0.04 2.39 2.17 1vi1A1 GLN 164 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.82 1vi1A1 GLN 164 HE22 -0.03 -0.01 -0.08 -0.04 7.69 7.53 1vi1A1 VAL 165 H -0.31 0.41 0.24 -0.55 8.24 8.03 1vi1A1 VAL 165 HA -0.18 0.12 0.70 -0.75 4.13 4.01 1vi1A1 VAL 165 HB -1.03 0.05 0.09 -0.04 2.12 1.19 1vi1A1 VAL 165 HG13 -0.25 -0.01 -0.07 -0.04 0.97 0.60 1vi1A1 VAL 165 HG23 -0.46 -0.01 0.06 -0.04 0.95 0.50 1vi1A1 ARG 166 H -0.17 0.32 0.02 -0.55 8.46 8.07 1vi1A1 ARG 166 HA -0.01 0.13 0.65 -0.75 4.34 4.36 1vi1A1 ARG 166 HB2 0.03 0.18 0.14 -0.04 1.90 2.21 1vi1A1 ARG 166 HB3 0.06 -0.02 0.13 -0.04 1.80 1.94 1vi1A1 ARG 166 HG2 -0.04 -0.06 -0.09 -0.04 1.67 1.44 1vi1A1 ARG 166 HG3 0.14 -0.07 -0.02 -0.04 1.67 1.68 1vi1A1 ARG 166 HD2 0.16 0.04 -0.02 -0.04 3.22 3.35 1vi1A1 ARG 166 HD3 0.23 -0.06 -0.06 -0.04 3.22 3.28 1vi1A1 GLY 167 H -0.06 0.08 -0.65 -0.55 8.43 7.26 1vi1A1 GLY 167 HA2 -0.02 0.16 0.14 -0.51 4.01 3.78 1vi1A1 GLY 167 HA3 -0.00 -0.03 0.28 -0.51 4.01 3.75 1vi1A1 VAL 168 H 0.01 0.50 -0.21 -0.55 8.24 7.98 1vi1A1 VAL 168 HA 0.02 -0.04 0.37 -0.75 4.13 3.73 1vi1A1 VAL 168 HB 0.04 -0.01 -0.24 -0.04 2.12 1.87 1vi1A1 VAL 168 HG13 0.04 -0.06 -0.22 -0.04 0.97 0.69 1vi1A1 VAL 168 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 1vi1A1 THR 169 H 0.02 0.04 0.13 -0.55 8.28 7.91 1vi1A1 THR 169 HA 0.01 0.13 0.40 -0.75 4.39 4.17 1vi1A1 THR 169 HB 0.01 -0.10 0.17 -0.04 4.32 4.37 1vi1A1 THR 169 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1vi1A1 SER 170 H 0.02 0.03 -0.10 -0.55 8.46 7.87 1vi1A1 SER 170 HA 0.02 0.30 0.84 -0.75 4.49 4.90 1vi1A1 SER 170 HB2 0.01 0.06 -0.02 -0.04 3.95 3.96 1vi1A1 SER 170 HB3 0.01 -0.11 0.07 -0.04 3.93 3.86 1vi1A1 PRO 171 HA 0.05 -0.11 0.23 -0.51 4.44 4.10 1vi1A1 PRO 171 HB2 0.06 -0.00 -0.06 -0.04 2.28 2.24 1vi1A1 PRO 171 HB3 0.07 0.01 -0.05 -0.04 2.02 2.00 1vi1A1 PRO 171 HG2 0.04 0.07 0.11 -0.04 2.03 2.20 1vi1A1 PRO 171 HG3 0.04 0.04 -0.13 -0.04 2.03 1.94 1vi1A1 PRO 171 HD2 0.02 0.11 0.09 -0.04 3.68 3.87 1vi1A1 PRO 171 HD3 0.02 0.45 -0.57 -0.04 3.65 3.52 1vi1A1 ARG 172 H 0.05 0.01 0.17 -0.55 8.46 8.14 1vi1A1 ARG 172 HA 0.05 0.28 0.82 -0.75 4.34 4.74 1vi1A1 ARG 172 HB2 0.04 -0.32 0.30 -0.04 1.90 1.88 1vi1A1 ARG 172 HB3 0.03 0.09 0.11 -0.04 1.80 1.99 1vi1A1 ARG 172 HG2 0.01 0.06 0.07 -0.04 1.67 1.77 1vi1A1 ARG 172 HG3 0.03 0.03 0.07 -0.04 1.67 1.76 1vi1A1 ARG 172 HD2 0.00 0.10 0.00 -0.04 3.22 3.29 1vi1A1 ARG 172 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1vi1A1 VAL 173 H 0.11 0.84 0.38 -0.55 8.24 9.02 1vi1A1 VAL 173 HA 0.13 0.20 0.97 -0.75 4.13 4.67 1vi1A1 VAL 173 HB 0.20 -0.01 -0.01 -0.04 2.12 2.26 1vi1A1 VAL 173 HG13 0.14 -0.03 -0.12 -0.04 0.97 0.93 1vi1A1 VAL 173 HG23 0.09 0.04 -0.12 -0.04 0.95 0.91 1vi1A1 GLY 174 H 0.15 0.77 0.34 -0.55 8.43 9.14 1vi1A1 GLY 174 HA2 0.15 0.23 0.71 -0.51 4.01 4.59 1vi1A1 GLY 174 HA3 0.10 0.00 0.27 -0.51 4.01 3.88 1vi1A1 LEU 175 H 0.29 0.62 0.19 -0.55 8.37 8.93 1vi1A1 LEU 175 HA 0.19 0.13 0.94 -0.75 4.35 4.86 1vi1A1 LEU 175 HB2 0.39 0.03 -0.07 -0.04 1.64 1.94 1vi1A1 LEU 175 HB3 0.39 -0.05 0.02 -0.04 1.64 1.96 1vi1A1 LEU 175 HG 0.17 0.08 -0.27 -0.04 1.64 1.58 1vi1A1 LEU 175 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 1vi1A1 LEU 175 HD23 0.26 -0.02 -0.06 -0.04 0.89 1.03 1vi1A1 LEU 176 H 0.12 0.47 0.20 -0.55 8.37 8.62 1vi1A1 LEU 176 HA 0.08 0.19 0.53 -0.75 4.35 4.40 1vi1A1 LEU 176 HB2 0.10 0.03 0.01 -0.04 1.64 1.74 1vi1A1 LEU 176 HB3 0.09 -0.00 0.16 -0.04 1.64 1.84 1vi1A1 LEU 176 HG 0.06 -0.08 -0.15 -0.04 1.64 1.43 1vi1A1 LEU 176 HD13 0.06 0.03 -0.03 -0.04 0.93 0.96 1vi1A1 LEU 176 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 1vi1A1 ASN 177 H 0.06 0.58 0.35 -0.55 8.53 8.97 1vi1A1 ASN 177 HA 0.05 0.04 0.64 -0.75 4.76 4.73 1vi1A1 ASN 177 HB2 0.08 0.16 -0.31 -0.04 2.88 2.77 1vi1A1 ASN 177 HB3 0.03 0.09 -0.02 -0.04 2.79 2.85 1vi1A1 ASN 177 HD21 -0.02 0.37 -0.47 -0.04 7.03 6.87 1vi1A1 ASN 177 HD22 0.05 0.06 -0.18 -0.04 7.74 7.64 1vi1A1 VAL 178 H 0.01 0.14 0.07 -0.55 8.24 7.91 1vi1A1 VAL 178 HA 0.01 0.13 0.69 -0.75 4.13 4.20 1vi1A1 VAL 178 HB 0.02 -0.00 -0.01 -0.04 2.12 2.08 1vi1A1 VAL 178 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 1vi1A1 VAL 178 HG23 0.01 0.01 0.09 -0.04 0.95 1.02 1vi1A1 GLY 179 H -0.00 0.37 -0.13 -0.55 8.43 8.12 1vi1A1 GLY 179 HA2 -0.01 0.07 0.30 -0.51 4.01 3.86 1vi1A1 GLY 179 HA3 -0.03 0.02 0.36 -0.51 4.01 3.86 1vi1A1 THR 180 H -0.03 0.08 0.12 -0.55 8.28 7.91 1vi1A1 THR 180 HA -0.02 0.27 0.84 -0.75 4.39 4.72 1vi1A1 THR 180 HB -0.01 0.11 0.04 -0.04 4.32 4.42 1vi1A1 THR 180 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 1vi1A1 GLU 181 H -0.05 -0.07 0.04 -0.55 8.60 7.97 1vi1A1 GLU 181 HA -0.07 0.10 0.35 -0.75 4.29 3.91 1vi1A1 GLU 181 HB2 -0.08 -0.06 -0.02 -0.04 2.09 1.89 1vi1A1 GLU 181 HB3 -0.07 -0.01 0.11 -0.04 1.99 1.98 1vi1A1 GLU 181 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 1vi1A1 GLU 181 HG3 -0.03 0.08 0.08 -0.04 2.34 2.42 1vi1A1 ASP 182 H -0.13 0.10 0.17 -0.55 8.40 7.99 1vi1A1 ASP 182 HA -1.23 0.18 0.48 -0.75 4.63 3.30 1vi1A1 ASP 182 HB2 -0.06 -0.10 0.14 -0.04 2.71 2.65 1vi1A1 ASP 182 HB3 -0.05 0.06 0.01 -0.04 2.70 2.68 1vi1A1 LYS 183 H -0.13 -0.01 -0.11 -0.55 8.42 7.61 1vi1A1 LYS 183 HA -0.10 0.19 0.44 -0.75 4.32 4.09 1vi1A1 LYS 183 HB2 -0.06 -0.07 0.01 -0.04 1.87 1.71 1vi1A1 LYS 183 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 1vi1A1 LYS 183 HG2 -0.02 0.04 -0.00 -0.04 1.46 1.43 1vi1A1 LYS 183 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.33 1vi1A1 LYS 183 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1vi1A1 LYS 183 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1vi1A1 LYS 183 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1vi1A1 LYS 183 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1vi1A1 LYS 184 H -0.16 0.18 -0.63 -0.55 8.42 7.26 1vi1A1 LYS 184 HA -0.05 0.06 0.39 -0.75 4.32 3.96 1vi1A1 LYS 184 HB2 -0.10 0.27 -0.23 -0.04 1.87 1.78 1vi1A1 LYS 184 HB3 -0.04 -0.15 -0.13 -0.04 1.79 1.43 1vi1A1 LYS 184 HG2 -0.07 -0.08 -0.15 -0.04 1.46 1.12 1vi1A1 LYS 184 HG3 -0.04 -0.13 -0.13 -0.04 1.46 1.12 1vi1A1 LYS 184 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.59 1vi1A1 LYS 184 HD3 -0.04 0.06 -0.11 -0.04 1.68 1.55 1vi1A1 LYS 184 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.92 1vi1A1 LYS 184 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1vi1A1 GLY 185 H -0.02 0.05 0.09 -0.55 8.43 8.00 1vi1A1 GLY 185 HA2 0.00 -0.07 0.30 -0.51 4.01 3.73 1vi1A1 GLY 185 HA3 0.00 0.14 0.63 -0.51 4.01 4.27 1vi1A1 ASN 186 H 0.02 0.06 0.17 -0.55 8.53 8.23 1vi1A1 ASN 186 HA 0.00 0.21 0.72 -0.75 4.76 4.94 1vi1A1 ASN 186 HB2 0.01 -0.07 0.22 -0.04 2.88 2.99 1vi1A1 ASN 186 HB3 0.01 0.11 0.17 -0.04 2.79 3.04 1vi1A1 ASN 186 HD21 0.04 0.03 0.06 -0.04 7.03 7.12 1vi1A1 ASN 186 HD22 0.03 0.08 0.07 -0.04 7.74 7.88 1vi1A1 GLU 187 H 0.00 0.18 0.16 -0.55 8.60 8.39 1vi1A1 GLU 187 HA 0.00 0.16 0.37 -0.75 4.29 4.07 1vi1A1 GLU 187 HB2 -0.00 0.04 0.14 -0.04 2.09 2.22 1vi1A1 GLU 187 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 1vi1A1 GLU 187 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1vi1A1 GLU 187 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1vi1A1 LEU 188 H 0.01 0.04 -0.18 -0.55 8.37 7.69 1vi1A1 LEU 188 HA -0.00 0.13 0.64 -0.75 4.35 4.36 1vi1A1 LEU 188 HB2 0.01 0.09 0.08 -0.04 1.64 1.78 1vi1A1 LEU 188 HB3 0.02 -0.10 0.08 -0.04 1.64 1.60 1vi1A1 LEU 188 HG 0.03 0.04 -0.53 -0.04 1.64 1.14 1vi1A1 LEU 188 HD13 -0.01 0.03 -0.19 -0.04 0.93 0.72 1vi1A1 LEU 188 HD23 0.05 0.02 -0.10 -0.04 0.89 0.81 1vi1A1 THR 189 H 0.03 0.01 -0.17 -0.55 8.28 7.60 1vi1A1 THR 189 HA 0.06 0.07 0.45 -0.75 4.39 4.21 1vi1A1 THR 189 HB 0.04 0.02 0.13 -0.04 4.32 4.47 1vi1A1 THR 189 HG23 0.08 0.04 -0.08 -0.04 1.22 1.22 1vi1A1 LYS 190 H 0.02 0.45 -0.16 -0.55 8.42 8.18 1vi1A1 LYS 190 HA 0.03 0.24 0.45 -0.75 4.32 4.29 1vi1A1 LYS 190 HB2 0.01 -0.08 0.03 -0.04 1.87 1.79 1vi1A1 LYS 190 HB3 0.02 -0.04 -0.16 -0.04 1.79 1.56 1vi1A1 LYS 190 HG2 -0.03 0.21 -0.17 -0.04 1.46 1.42 1vi1A1 LYS 190 HG3 -0.01 0.03 -0.29 -0.04 1.46 1.16 1vi1A1 LYS 190 HD2 -0.01 -0.09 -0.05 -0.04 1.69 1.50 1vi1A1 LYS 190 HD3 -0.02 0.22 0.02 -0.04 1.68 1.86 1vi1A1 LYS 190 HE2 -0.00 -0.06 -0.17 -0.04 2.99 2.71 1vi1A1 LYS 190 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1vi1A1 GLN 191 H 0.03 0.31 -0.32 -0.55 8.47 7.95 1vi1A1 GLN 191 HA 0.03 0.05 0.49 -0.75 4.36 4.18 1vi1A1 GLN 191 HB2 -0.00 0.11 0.24 -0.04 2.15 2.45 1vi1A1 GLN 191 HB3 -0.01 -0.08 0.10 -0.04 2.02 1.99 1vi1A1 GLN 191 HG2 0.00 -0.03 0.06 -0.04 2.40 2.39 1vi1A1 GLN 191 HG3 0.01 0.06 0.10 -0.04 2.39 2.52 1vi1A1 GLN 191 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1vi1A1 GLN 191 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 1vi1A1 THR 192 H 0.04 0.39 -0.19 -0.55 8.28 7.97 1vi1A1 THR 192 HA -0.04 -0.05 0.21 -0.75 4.39 3.76 1vi1A1 THR 192 HB 0.05 0.11 0.14 -0.04 4.32 4.57 1vi1A1 THR 192 HG23 -0.05 0.00 -0.17 -0.04 1.22 0.96 1vi1A1 PHE 193 H 0.21 0.57 -0.19 -0.55 8.34 8.37 1vi1A1 PHE 193 HA -0.00 -0.03 0.22 -0.75 4.62 4.06 1vi1A1 PHE 193 HB2 0.11 0.01 0.11 -0.04 3.15 3.33 1vi1A1 PHE 193 HB3 0.06 0.18 0.15 -0.04 3.06 3.41 1vi1A1 PHE 193 HD2 0.20 -0.02 -0.15 -0.04 7.28 7.27 1vi1A1 PHE 193 HE2 0.04 -0.13 0.03 -0.04 7.38 7.27 1vi1A1 PHE 193 HZ 0.03 -0.01 0.02 -0.04 7.32 7.32 1vi1A1 GLN 194 H 0.16 0.36 -0.33 -0.55 8.47 8.12 1vi1A1 GLN 194 HA 0.08 0.02 0.36 -0.75 4.36 4.07 1vi1A1 GLN 194 HB2 0.05 0.10 0.18 -0.04 2.15 2.45 1vi1A1 GLN 194 HB3 0.04 -0.04 0.06 -0.04 2.02 2.03 1vi1A1 GLN 194 HG2 0.18 0.15 0.04 -0.04 2.40 2.72 1vi1A1 GLN 194 HG3 0.08 -0.07 0.01 -0.04 2.39 2.37 1vi1A1 GLN 194 HE21 0.09 -0.02 0.00 -0.04 6.97 7.00 1vi1A1 GLN 194 HE22 0.06 0.01 0.02 -0.04 7.69 7.73 1vi1A1 ILE 195 H -0.04 0.37 -0.07 -0.55 8.25 7.97 1vi1A1 ILE 195 HA -0.07 0.02 0.26 -0.75 4.18 3.63 1vi1A1 ILE 195 HB -0.10 0.07 0.12 -0.04 1.89 1.93 1vi1A1 ILE 195 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.39 1vi1A1 ILE 195 HG13 -0.04 0.07 0.09 -0.04 1.21 1.30 1vi1A1 ILE 195 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.69 1vi1A1 ILE 195 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.66 1vi1A1 LEU 196 H -0.29 0.60 -0.15 -0.55 8.37 7.99 1vi1A1 LEU 196 HA -0.32 0.02 0.25 -0.75 4.35 3.54 1vi1A1 LEU 196 HB2 -1.21 0.08 -0.10 -0.04 1.64 0.38 1vi1A1 LEU 196 HB3 -1.45 -0.01 -0.05 -0.04 1.64 0.08 1vi1A1 LEU 196 HG -0.31 0.01 -0.13 -0.04 1.64 1.17 1vi1A1 LEU 196 HD13 -0.40 -0.03 -0.24 -0.04 0.93 0.23 1vi1A1 LEU 196 HD23 -0.24 0.00 -0.11 -0.04 0.89 0.49 1vi1A1 LYS 197 H -0.25 0.38 -0.56 -0.55 8.42 7.44 1vi1A1 LYS 197 HA 0.05 0.06 0.69 -0.75 4.32 4.38 1vi1A1 LYS 197 HB2 -0.16 0.19 0.20 -0.04 1.87 2.06 1vi1A1 LYS 197 HB3 -0.04 -0.02 0.05 -0.04 1.79 1.75 1vi1A1 GLU 198 H -0.09 0.42 -0.13 -0.55 8.60 8.25 1vi1A1 GLU 198 HA -0.02 0.11 0.77 -0.75 4.29 4.40 1vi1A1 GLU 198 HB2 -0.05 0.09 0.06 -0.04 2.09 2.15 1vi1A1 GLU 198 HB3 -0.03 -0.06 0.18 -0.04 1.99 2.04 1vi1A1 GLU 198 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1vi1A1 GLU 198 HG3 -0.03 0.14 -0.02 -0.04 2.34 2.39 1vi1A1 THR 199 H -0.08 0.19 -0.36 -0.55 8.28 7.48 1vi1A1 THR 199 HA -0.04 0.26 0.98 -0.75 4.39 4.83 1vi1A1 THR 199 HB -0.09 0.07 0.18 -0.04 4.32 4.44 1vi1A1 THR 199 HG23 -0.04 -0.04 -0.08 -0.04 1.22 1.02 1vi1A1 ALA 200 H -0.02 0.72 0.04 -0.55 8.40 8.59 1vi1A1 ALA 200 HA -0.00 -0.01 0.20 -0.75 4.34 3.78 1vi1A1 ALA 200 HB3 -0.01 0.03 -0.15 -0.04 1.41 1.24 1vi1A1 ASN 201 H -0.01 0.04 -0.30 -0.55 8.53 7.72 1vi1A1 ASN 201 HA -0.00 0.02 0.44 -0.75 4.76 4.46 1vi1A1 ASN 201 HB2 -0.01 -0.06 -0.01 -0.04 2.88 2.76 1vi1A1 ASN 201 HB3 -0.01 -0.05 -0.18 -0.04 2.79 2.51 1vi1A1 ASN 201 HD21 -0.00 -0.08 0.04 -0.04 7.03 6.95 1vi1A1 ASN 201 HD22 0.00 0.01 0.19 -0.04 7.74 7.90 1vi1A1 ILE 202 H 0.00 0.53 -0.20 -0.55 8.25 8.04 1vi1A1 ILE 202 HA 0.02 0.20 0.80 -0.75 4.18 4.46 1vi1A1 ILE 202 HB 0.05 -0.05 -0.14 -0.04 1.89 1.71 1vi1A1 ILE 202 HG12 -0.02 -0.06 -0.20 -0.04 1.49 1.16 1vi1A1 ILE 202 HG13 -0.01 -0.03 -0.09 -0.04 1.21 1.03 1vi1A1 ILE 202 HG23 0.02 0.01 -0.27 -0.04 0.93 0.65 1vi1A1 ILE 202 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.70 1vi1A1 ASN 203 H 0.05 0.26 0.08 -0.55 8.53 8.37 1vi1A1 ASN 203 HA 0.05 0.11 0.62 -0.75 4.76 4.78 1vi1A1 ASN 203 HB2 0.03 -0.01 0.04 -0.04 2.88 2.89 1vi1A1 ASN 203 HB3 0.05 0.30 0.23 -0.04 2.79 3.32 1vi1A1 ASN 203 HD21 0.02 -0.11 -0.01 -0.04 7.03 6.89 1vi1A1 ASN 203 HD22 0.03 0.41 -0.08 -0.04 7.74 8.06 1vi1A1 PHE 204 H 0.16 0.38 0.19 -0.55 8.34 8.52 1vi1A1 PHE 204 HA -0.01 0.09 0.69 -0.75 4.62 4.63 1vi1A1 PHE 204 HB2 -0.06 0.11 0.06 -0.04 3.15 3.22 1vi1A1 PHE 204 HB3 -0.08 0.03 0.21 -0.04 3.06 3.18 1vi1A1 PHE 204 HD2 -0.14 0.09 -0.13 -0.04 7.28 7.06 1vi1A1 PHE 204 HE2 -0.60 -0.03 -0.15 -0.04 7.38 6.56 1vi1A1 PHE 204 HZ -0.09 -0.07 -0.17 -0.04 7.32 6.94 1vi1A1 ILE 205 H -0.05 0.72 0.42 -0.55 8.25 8.79 1vi1A1 ILE 205 HA -0.17 0.08 0.35 -0.75 4.18 3.69 1vi1A1 ILE 205 HB -0.08 -0.06 0.14 -0.04 1.89 1.85 1vi1A1 ILE 205 HG12 -0.09 0.10 0.15 -0.04 1.49 1.61 1vi1A1 ILE 205 HG13 -0.08 -0.06 -0.18 -0.04 1.21 0.84 1vi1A1 ILE 205 HG23 -0.01 0.02 0.05 -0.04 0.93 0.94 1vi1A1 ILE 205 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 1vi1A1 GLY 206 H -1.17 0.13 -0.04 -0.55 8.43 6.80 1vi1A1 GLY 206 HA2 -1.13 0.02 0.25 -0.51 4.01 2.64 1vi1A1 GLY 206 HA3 -0.24 0.19 0.87 -0.51 4.01 4.32 1vi1A1 ASN 207 H 0.22 0.19 0.15 -0.55 8.53 8.55 1vi1A1 ASN 207 HA 0.21 0.10 0.68 -0.75 4.76 4.99 1vi1A1 ASN 207 HB2 0.02 0.03 0.14 -0.04 2.88 3.03 1vi1A1 ASN 207 HB3 0.05 -0.08 -0.01 -0.04 2.79 2.71 1vi1A1 ASN 207 HD21 -0.69 0.01 -0.00 -0.04 7.03 6.31 1vi1A1 ASN 207 HD22 -0.23 0.31 -0.15 -0.04 7.74 7.62 1vi1A1 VAL 208 H 0.08 0.59 0.21 -0.55 8.24 8.57 1vi1A1 VAL 208 HA 0.01 0.05 0.70 -0.75 4.13 4.14 1vi1A1 VAL 208 HB 0.07 -0.05 -0.29 -0.04 2.12 1.82 1vi1A1 VAL 208 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.66 1vi1A1 VAL 208 HG23 0.01 0.05 -0.32 -0.04 0.95 0.64 1vi1A1 GLU 209 H 0.00 0.14 0.06 -0.55 8.60 8.26 1vi1A1 GLU 209 HA 0.02 0.27 0.60 -0.75 4.29 4.42 1vi1A1 GLU 209 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 1vi1A1 GLU 209 HB3 0.00 -0.05 0.07 -0.04 1.99 1.98 1vi1A1 GLU 209 HG2 0.00 0.00 -0.28 -0.04 2.34 2.03 1vi1A1 GLU 209 HG3 -0.00 0.06 -0.14 -0.04 2.34 2.21 1vi1A1 ALA 210 H 0.02 0.21 0.20 -0.55 8.40 8.28 1vi1A1 ALA 210 HA 0.02 0.17 0.44 -0.75 4.34 4.22 1vi1A1 ALA 210 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1vi1A1 ARG 211 H 0.00 0.06 -0.25 -0.55 8.46 7.72 1vi1A1 ARG 211 HA 0.00 0.16 0.39 -0.75 4.34 4.14 1vi1A1 ARG 211 HB2 -0.00 0.07 0.09 -0.04 1.90 2.02 1vi1A1 ARG 211 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 1vi1A1 ARG 211 HG2 -0.00 -0.13 -0.01 -0.04 1.67 1.48 1vi1A1 ARG 211 HG3 -0.01 0.07 -0.11 -0.04 1.67 1.59 1vi1A1 ARG 211 HD2 -0.00 0.05 -0.03 -0.04 3.22 3.20 1vi1A1 ARG 211 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 1vi1A1 ASP 212 H -0.02 0.20 -0.49 -0.55 8.40 7.54 1vi1A1 ASP 212 HA -0.04 0.20 0.51 -0.75 4.63 4.54 1vi1A1 ASP 212 HB2 -0.05 0.10 -0.06 -0.04 2.71 2.66 1vi1A1 ASP 212 HB3 -0.05 0.08 0.01 -0.04 2.70 2.69 1vi1A1 LEU 213 H -0.05 0.36 -0.41 -0.55 8.37 7.72 1vi1A1 LEU 213 HA -0.36 0.02 0.18 -0.75 4.35 3.44 1vi1A1 LEU 213 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 1vi1A1 LEU 213 HB3 0.09 0.05 -0.06 -0.04 1.64 1.67 1vi1A1 LEU 213 HG 0.02 -0.05 0.07 -0.04 1.64 1.64 1vi1A1 LEU 213 HD13 0.14 0.00 -0.01 -0.04 0.93 1.02 1vi1A1 LEU 213 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.82 1vi1A1 LEU 214 H -0.05 0.16 -0.22 -0.55 8.37 7.71 1vi1A1 LEU 214 HA -0.03 0.23 0.35 -0.75 4.35 4.15 1vi1A1 LEU 214 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 1vi1A1 LEU 214 HB3 0.03 0.00 0.16 -0.04 1.64 1.79 1vi1A1 LEU 214 HG 0.07 -0.11 -0.01 -0.04 1.64 1.55 1vi1A1 LEU 214 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1vi1A1 LEU 214 HD23 0.15 0.04 -0.04 -0.04 0.89 0.99 1vi1A1 ASP 215 H -0.13 0.53 -0.76 -0.55 8.40 7.49 1vi1A1 ASP 215 HA -0.04 0.06 0.45 -0.75 4.63 4.35 1vi1A1 ASP 215 HB2 -0.04 -0.07 -0.02 -0.04 2.71 2.54 1vi1A1 ASP 215 HB3 -0.06 0.05 0.07 -0.04 2.70 2.72 1vi1A1 ASP 216 H -0.14 0.24 -0.22 -0.55 8.40 7.73 1vi1A1 ASP 216 HA -0.14 0.10 0.21 -0.75 4.63 4.04 1vi1A1 ASP 216 HB2 -0.03 0.00 -0.26 -0.04 2.71 2.39 1vi1A1 ASP 216 HB3 -0.02 0.03 0.13 -0.04 2.70 2.80 1vi1A1 VAL 217 H -0.19 0.17 -0.11 -0.55 8.24 7.56 1vi1A1 VAL 217 HA -0.05 0.16 0.22 -0.75 4.13 3.71 1vi1A1 VAL 217 HB -0.04 -0.03 0.02 -0.04 2.12 2.03 1vi1A1 VAL 217 HG13 -0.08 0.04 -0.15 -0.04 0.97 0.75 1vi1A1 VAL 217 HG23 -0.07 -0.02 -0.31 -0.04 0.95 0.51 1vi1A1 ALA 218 H -0.10 0.19 -0.15 -0.55 8.40 7.80 1vi1A1 ALA 218 HA 0.02 0.11 0.41 -0.75 4.34 4.12 1vi1A1 ALA 218 HB3 0.05 0.05 -0.30 -0.04 1.41 1.17 1vi1A1 ASP 219 H 0.07 0.42 0.28 -0.55 8.40 8.63 1vi1A1 ASP 219 HA 0.12 0.19 0.29 -0.75 4.63 4.48 1vi1A1 ASP 219 HB2 0.08 -0.04 0.08 -0.04 2.71 2.79 1vi1A1 ASP 219 HB3 0.09 0.07 0.02 -0.04 2.70 2.84 1vi1A1 VAL 220 H 0.12 0.47 0.10 -0.55 8.24 8.38 1vi1A1 VAL 220 HA 0.13 0.11 0.80 -0.75 4.13 4.42 1vi1A1 VAL 220 HB 0.11 -0.01 0.01 -0.04 2.12 2.19 1vi1A1 VAL 220 HG13 0.12 -0.01 -0.23 -0.04 0.97 0.81 1vi1A1 VAL 220 HG23 0.12 -0.01 -0.37 -0.04 0.95 0.65 1vi1A1 VAL 221 H 0.16 1.15 0.32 -0.55 8.24 9.32 1vi1A1 VAL 221 HA 0.15 0.24 1.04 -0.75 4.13 4.81 1vi1A1 VAL 221 HB 0.27 0.05 0.12 -0.04 2.12 2.52 1vi1A1 VAL 221 HG13 0.15 -0.04 -0.19 -0.04 0.97 0.85 1vi1A1 VAL 221 HG23 0.24 -0.01 -0.22 -0.04 0.95 0.92 1vi1A1 VAL 222 H 0.14 0.60 0.34 -0.55 8.24 8.77 1vi1A1 VAL 222 HA 0.10 0.22 1.16 -0.75 4.13 4.86 1vi1A1 VAL 222 HB 0.19 0.02 0.07 -0.04 2.12 2.36 1vi1A1 VAL 222 HG13 0.12 0.04 -0.19 -0.04 0.97 0.91 1vi1A1 VAL 222 HG23 0.10 -0.01 -0.10 -0.04 0.95 0.90 1vi1A1 THR 223 H 0.14 0.64 0.33 -0.55 8.28 8.83 1vi1A1 THR 223 HA 0.11 0.03 0.52 -0.75 4.39 4.30 1vi1A1 THR 223 HB 0.08 0.06 -0.33 -0.04 4.32 4.09 1vi1A1 THR 223 HG23 0.03 0.08 -0.22 -0.04 1.22 1.07 1vi1A1 ASP 224 H 0.10 0.05 0.17 -0.55 8.40 8.18 1vi1A1 ASP 224 HA 0.20 0.21 0.79 -0.75 4.63 5.07 1vi1A1 ASP 224 HB2 0.13 -0.04 0.14 -0.04 2.71 2.89 1vi1A1 ASP 224 HB3 0.11 0.06 0.06 -0.04 2.70 2.88 1vi1A1 GLY 225 H 0.11 0.34 0.19 -0.55 8.43 8.52 1vi1A1 GLY 225 HA2 -0.01 0.09 -0.02 -0.51 4.01 3.56 1vi1A1 GLY 225 HA3 0.03 0.04 -0.01 -0.51 4.01 3.57 1vi1A1 PHE 226 H 0.20 0.15 -0.17 -0.55 8.34 7.97 1vi1A1 PHE 226 HA -0.00 0.12 0.65 -0.75 4.62 4.63 1vi1A1 PHE 226 HB2 0.01 0.09 0.17 -0.04 3.15 3.37 1vi1A1 PHE 226 HB3 0.01 -0.06 0.13 -0.04 3.06 3.10 1vi1A1 PHE 226 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 1vi1A1 PHE 226 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 1vi1A1 PHE 226 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 1vi1A1 THR 227 H 0.20 0.08 -0.07 -0.55 8.28 7.94 1vi1A1 THR 227 HA -0.02 0.07 0.50 -0.75 4.39 4.19 1vi1A1 THR 227 HB 0.09 0.00 0.08 -0.04 4.32 4.45 1vi1A1 THR 227 HG23 0.06 0.02 -0.03 -0.04 1.22 1.22 1vi1A1 GLY 228 H -0.00 0.38 -0.37 -0.55 8.43 7.89 1vi1A1 GLY 228 HA2 -0.02 0.03 0.42 -0.51 4.01 3.93 1vi1A1 GLY 228 HA3 -0.04 0.45 0.37 -0.51 4.01 4.28 1vi1A1 ASN 229 H -0.11 0.58 -0.07 -0.55 8.53 8.38 1vi1A1 ASN 229 HA -0.12 0.07 0.51 -0.75 4.76 4.46 1vi1A1 ASN 229 HB2 -0.11 0.05 -0.04 -0.04 2.88 2.73 1vi1A1 ASN 229 HB3 -0.22 0.03 0.18 -0.04 2.79 2.73 1vi1A1 ASN 229 HD21 -0.08 -0.09 0.06 -0.04 7.03 6.88 1vi1A1 ASN 229 HD22 -0.09 0.07 0.09 -0.04 7.74 7.77 1vi1A1 VAL 230 H -0.26 0.41 -0.21 -0.55 8.24 7.64 1vi1A1 VAL 230 HA -0.17 0.03 0.36 -0.75 4.13 3.59 1vi1A1 VAL 230 HB -0.20 0.04 0.14 -0.04 2.12 2.05 1vi1A1 VAL 230 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 1vi1A1 VAL 230 HG23 -0.46 0.01 0.03 -0.04 0.95 0.49 1vi1A1 THR 231 H -0.08 0.44 -0.33 -0.55 8.28 7.76 1vi1A1 THR 231 HA -0.02 -0.00 0.44 -0.75 4.39 4.05 1vi1A1 THR 231 HB -0.02 0.17 0.17 -0.04 4.32 4.60 1vi1A1 THR 231 HG23 0.05 -0.01 -0.14 -0.04 1.22 1.08 1vi1A1 LEU 232 H -0.08 0.48 -0.16 -0.55 8.37 8.07 1vi1A1 LEU 232 HA -0.07 0.07 0.47 -0.75 4.35 4.07 1vi1A1 LEU 232 HB2 -0.10 0.08 0.09 -0.04 1.64 1.67 1vi1A1 LEU 232 HB3 -0.12 0.05 0.15 -0.04 1.64 1.69 1vi1A1 LEU 232 HG -0.21 -0.06 -0.25 -0.04 1.64 1.08 1vi1A1 LEU 232 HD13 -0.12 0.01 0.01 -0.04 0.93 0.79 1vi1A1 LEU 232 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 1vi1A1 LYS 233 H -0.11 0.52 -0.05 -0.55 8.42 8.22 1vi1A1 LYS 233 HA -0.14 -0.01 0.58 -0.75 4.32 4.00 1vi1A1 THR 234 H -0.07 0.51 -0.23 -0.55 8.28 7.94 1vi1A1 THR 234 HA -0.04 -0.05 0.17 -0.75 4.39 3.72 1vi1A1 THR 234 HB -0.02 0.09 0.17 -0.04 4.32 4.52 1vi1A1 THR 234 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.09 1vi1A1 LEU 235 H -0.02 0.55 -0.13 -0.55 8.37 8.22 1vi1A1 LEU 235 HA 0.03 -0.01 0.34 -0.75 4.35 3.96 1vi1A1 LEU 235 HB2 0.05 0.08 0.20 -0.04 1.64 1.93 1vi1A1 LEU 235 HB3 0.20 0.02 0.01 -0.04 1.64 1.83 1vi1A1 LEU 235 HG 0.06 0.08 0.10 -0.04 1.64 1.84 1vi1A1 LEU 235 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.03 1vi1A1 LEU 235 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 1vi1A1 GLU 236 H -0.16 0.53 -0.08 -0.55 8.60 8.34 1vi1A1 GLU 236 HA 0.05 0.02 0.44 -0.75 4.29 4.04 1vi1A1 GLU 236 HB2 -0.87 -0.01 0.17 -0.04 2.09 1.33 1vi1A1 GLU 236 HB3 -0.29 0.07 0.27 -0.04 1.99 2.01 1vi1A1 GLU 236 HG2 -0.10 0.00 -0.08 -0.04 2.34 2.12 1vi1A1 GLU 236 HG3 -0.10 -0.02 0.04 -0.04 2.34 2.22 1vi1A1 GLY 237 H -0.08 0.68 0.07 -0.55 8.43 8.55 1vi1A1 GLY 237 HA2 -0.04 -0.08 0.33 -0.51 4.01 3.71 1vi1A1 GLY 237 HA3 -0.04 0.01 0.34 -0.51 4.01 3.81 1vi1A1 SER 238 H -0.03 0.72 -0.19 -0.55 8.46 8.40 1vi1A1 SER 238 HA -0.04 -0.11 0.33 -0.75 4.49 3.92 1vi1A1 SER 238 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 1vi1A1 SER 238 HB3 -0.02 0.19 0.11 -0.04 3.93 4.17 1vi1A1 ALA 239 H -0.06 0.64 -0.07 -0.55 8.40 8.36 1vi1A1 ALA 239 HA -0.39 0.01 0.63 -0.75 4.34 3.83 1vi1A1 ALA 239 HB3 -0.25 0.01 0.14 -0.04 1.41 1.27 1vi1A1 LEU 240 H -0.09 0.46 0.05 -0.55 8.37 8.24 1vi1A1 LEU 240 HA -0.00 0.03 0.31 -0.75 4.35 3.93 1vi1A1 LEU 240 HB2 -0.01 0.01 0.19 -0.04 1.64 1.78 1vi1A1 LEU 240 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1vi1A1 LEU 240 HG 0.02 0.08 0.05 -0.04 1.64 1.74 1vi1A1 LEU 240 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 1vi1A1 LEU 240 HD23 0.09 -0.00 0.02 -0.04 0.89 0.96 1vi1A1 SER 241 H -0.04 0.57 0.03 -0.55 8.46 8.47 1vi1A1 SER 241 HA 0.01 -0.08 0.34 -0.75 4.49 4.00 1vi1A1 ILE 242 H -0.07 0.50 -0.16 -0.55 8.25 7.97 1vi1A1 ILE 242 HA 0.02 -0.09 0.35 -0.75 4.18 3.71 1vi1A1 ILE 242 HB -0.13 0.14 0.20 -0.04 1.89 2.06 1vi1A1 ILE 242 HG12 -0.02 -0.16 0.06 -0.04 1.49 1.33 1vi1A1 ILE 242 HG13 -0.06 0.53 0.22 -0.04 1.21 1.86 1vi1A1 ILE 242 HG23 0.05 -0.03 -0.03 -0.04 0.93 0.89 1vi1A1 ILE 242 HD13 -0.01 -0.05 0.02 -0.04 0.88 0.79 1vi1A1 PHE 243 H -0.07 0.70 -0.01 -0.55 8.34 8.40 1vi1A1 PHE 243 HA 0.01 -0.00 0.46 -0.75 4.62 4.34 1vi1A1 PHE 243 HB2 0.02 -0.02 0.18 -0.04 3.15 3.30 1vi1A1 PHE 243 HB3 0.01 -0.06 0.05 -0.04 3.06 3.01 1vi1A1 PHE 243 HD2 0.02 -0.07 -0.04 -0.04 7.28 7.15 1vi1A1 PHE 243 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1vi1A1 PHE 243 HZ -0.01 0.07 -0.04 -0.04 7.32 7.30 1vi1A1 LYS 244 H 0.13 0.59 -0.05 -0.55 8.42 8.53 1vi1A1 LYS 244 HA 0.08 -0.00 0.04 -0.75 4.32 3.68 1vi1A1 LYS 244 HB2 0.06 -0.07 0.03 -0.04 1.87 1.85 1vi1A1 LYS 244 HB3 0.05 0.10 0.10 -0.04 1.79 2.00 1vi1A1 LYS 244 HG2 0.03 -0.02 0.09 -0.04 1.46 1.52 1vi1A1 LYS 244 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 1vi1A1 LYS 244 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1vi1A1 LYS 244 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1vi1A1 LYS 244 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1vi1A1 LYS 244 HE3 0.03 0.03 -0.02 -0.04 2.99 3.00 1vi1A1 ARG 247 HA 0.00 -0.09 0.30 -0.75 4.34 3.80 1vi1A1 ARG 247 HB2 0.01 0.04 -0.08 -0.04 1.90 1.83 1vi1A1 ARG 247 HB3 0.03 -0.02 -0.67 -0.04 1.80 1.11 1vi1A1 ARG 247 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.65 1vi1A1 ARG 247 HG3 -0.01 -0.03 -0.07 -0.04 1.67 1.52 1vi1A1 ARG 247 HD2 0.02 0.02 -0.30 -0.04 3.22 2.92 1vi1A1 ARG 247 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 1vi1A1 ASP 248 H 0.03 0.41 1.01 -0.55 8.40 9.30 1vi1A1 ASP 248 HA 0.01 0.11 0.92 -0.75 4.63 4.92 1vi1A1 ASP 248 HB2 0.02 0.06 0.24 -0.04 2.71 2.99 1vi1A1 ASP 248 HB3 0.01 -0.12 0.11 -0.04 2.70 2.66 1vi1A1 VAL 249 H 0.02 0.21 -0.02 -0.55 8.24 7.90 1vi1A1 VAL 249 HA 0.01 0.01 0.07 -0.75 4.13 3.46 1vi1A1 THR 251 HA 0.00 -0.12 0.24 -0.75 4.39 3.75 1vi1A1 SER 252 H 0.00 0.20 -0.31 -0.55 8.46 7.80 1vi1A1 SER 252 HA 0.00 0.16 0.87 -0.75 4.49 4.77 1vi1A1 SER 252 HB2 0.00 -0.07 0.01 -0.04 3.95 3.85 1vi1A1 SER 252 HB3 0.01 0.07 -0.01 -0.04 3.93 3.95 1vi1A1 THR 253 H 0.00 0.03 0.21 -0.55 8.28 7.97 1vi1A1 THR 253 HA 0.00 0.22 0.82 -0.75 4.39 4.68 1vi1A1 THR 253 HB 0.00 0.02 -0.00 -0.04 4.32 4.30 1vi1A1 THR 253 HG23 0.00 -0.01 0.08 -0.04 1.22 1.26 1vi1A1 LEU 254 H 0.00 0.07 0.10 -0.55 8.37 7.99 1vi1A1 LEU 254 HA -0.00 0.27 0.82 -0.75 4.35 4.68 1vi1A1 LEU 254 HB2 -0.00 0.08 0.07 -0.04 1.64 1.74 1vi1A1 LEU 254 HB3 -0.00 0.01 0.08 -0.04 1.64 1.68 1vi1A1 LEU 254 HG -0.00 0.12 -0.38 -0.04 1.64 1.34 1vi1A1 LEU 254 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 1vi1A1 LEU 254 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1vi1A1 VAL 262 HA -0.01 -0.03 0.19 -0.75 4.13 3.53 1vi1A1 LEU 263 H -0.01 0.10 0.13 -0.55 8.37 8.03 1vi1A1 LEU 263 HA -0.02 0.06 0.47 -0.75 4.35 4.11 1vi1A1 LYS 264 H -0.02 0.10 0.21 -0.55 8.42 8.16 1vi1A1 LYS 264 HA -0.03 0.16 0.26 -0.75 4.32 3.95 1vi1A1 PRO 265 HA -0.03 0.17 0.52 -0.51 4.44 4.59 1vi1A1 PRO 265 HB2 -0.02 0.07 -0.01 -0.04 2.28 2.28 1vi1A1 PRO 265 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1vi1A1 PRO 265 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.98 1vi1A1 PRO 265 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 1vi1A1 PRO 265 HD2 -0.02 -0.17 0.09 -0.04 3.68 3.54 1vi1A1 PRO 265 HD3 -0.02 0.14 0.14 -0.04 3.65 3.88 1vi1A1 LYS 266 H -0.02 -0.02 -0.36 -0.55 8.42 7.46 1vi1A1 LYS 266 HA -0.02 0.03 0.11 -0.75 4.32 3.69 1vi1A1 LEU 267 H -0.04 0.69 -0.23 -0.55 8.37 8.24 1vi1A1 LEU 267 HA -0.05 0.01 0.28 -0.75 4.35 3.84 1vi1A1 LYS 268 H -0.05 0.18 -0.47 -0.55 8.42 7.53 1vi1A1 LYS 268 HA -0.09 -0.03 0.26 -0.75 4.32 3.70 1vi1A1 GLU 269 H -0.04 0.33 -0.38 -0.55 8.60 7.96 1vi1A1 GLU 269 HA -0.03 -0.07 0.26 -0.75 4.29 3.69 1vi1A1 LYS 271 HA -0.13 -0.16 0.17 -0.75 4.32 3.44 1vi1A1 LYS 273 HA -0.03 -0.08 0.13 -0.75 4.32 3.59 1vi1A1 GLU 275 HA 0.00 -0.17 0.32 -0.75 4.29 3.69 1vi1A1 TYR 276 H 0.05 0.08 0.14 -0.55 8.29 8.01 1vi1A1 TYR 276 HA 0.02 0.18 0.37 -0.75 4.56 4.38 1vi1A1 TYR 276 HB2 -0.11 -0.08 0.20 -0.04 3.06 3.03 1vi1A1 TYR 276 HB3 -0.05 -0.03 0.15 -0.04 2.98 3.01 1vi1A1 TYR 276 HD2 0.00 -0.02 0.12 -0.04 7.15 7.21 1vi1A1 TYR 276 HE2 -0.01 0.02 0.04 -0.04 6.85 6.86 1vi1A1 SER 277 H -0.12 0.09 -0.24 -0.55 8.46 7.65 1vi1A1 SER 277 HA -0.46 -0.04 0.05 -0.75 4.49 3.28 1vi1A1 SER 277 HB2 -0.03 -0.04 0.18 -0.04 3.95 4.01 1vi1A1 SER 277 HB3 -0.26 -0.10 0.05 -0.04 3.93 3.59 1vi1A1 ASN 278 H -0.02 0.65 -0.46 -0.55 8.53 8.15 1vi1A1 ASN 278 HA -0.03 0.05 0.75 -0.75 4.76 4.77 1vi1A1 TYR 279 H 0.15 0.02 -0.03 -0.55 8.29 7.89 1vi1A1 TYR 279 HA 0.06 0.30 1.03 -0.75 4.56 5.19 1vi1A1 TYR 279 HB2 0.06 0.09 0.15 -0.04 3.06 3.32 1vi1A1 TYR 279 HB3 0.07 -0.08 0.14 -0.04 2.98 3.07 1vi1A1 TYR 279 HD2 0.04 -0.03 -0.03 -0.04 7.15 7.08 1vi1A1 TYR 279 HE2 0.05 -0.04 -0.07 -0.04 6.85 6.75 1vi1A1 GLY 280 H 0.17 0.01 -0.06 -0.55 8.43 8.00 1vi1A1 GLY 280 HA2 0.11 -0.05 0.05 -0.51 4.01 3.61 1vi1A1 GLY 280 HA3 0.13 0.31 0.64 -0.51 4.01 4.58 1vi1A1 GLY 281 H 0.26 0.03 -0.12 -0.55 8.43 8.06 1vi1A1 GLY 281 HA2 -0.29 -0.15 0.38 -0.51 4.01 3.44 1vi1A1 GLY 281 HA3 -0.05 0.27 0.81 -0.51 4.01 4.52 1vi1A1 ALA 282 H -0.25 0.42 0.22 -0.55 8.40 8.24 1vi1A1 ALA 282 HA -0.19 0.28 0.63 -0.75 4.34 4.30 1vi1A1 ALA 282 HB3 -0.20 -0.05 -0.07 -0.04 1.41 1.04 1vi1A1 SER 283 H -0.33 0.53 0.24 -0.55 8.46 8.35 1vi1A1 SER 283 HA -0.09 0.22 0.94 -0.75 4.49 4.80 1vi1A1 SER 283 HB2 -0.03 0.12 0.01 -0.04 3.95 4.01 1vi1A1 SER 283 HB3 -0.15 -0.02 0.10 -0.04 3.93 3.82 1vi1A1 LEU 284 H -0.04 0.48 0.21 -0.55 8.37 8.47 1vi1A1 LEU 284 HA -0.18 0.16 0.90 -0.75 4.35 4.48 1vi1A1 LEU 284 HB2 -0.05 0.11 0.22 -0.04 1.64 1.88 1vi1A1 LEU 284 HB3 -0.06 -0.01 0.07 -0.04 1.64 1.60 1vi1A1 LEU 284 HG -0.12 -0.02 -0.17 -0.04 1.64 1.30 1vi1A1 LEU 284 HD13 -0.09 -0.00 -0.11 -0.04 0.93 0.69 1vi1A1 LEU 284 HD23 -0.13 -0.00 -0.20 -0.04 0.89 0.51 1vi1A1 PHE 285 H -0.21 0.33 0.03 -0.55 8.34 7.94 1vi1A1 PHE 285 HA -0.06 0.06 0.43 -0.75 4.62 4.30 1vi1A1 PHE 285 HB2 -0.12 -0.07 0.13 -0.04 3.15 3.05 1vi1A1 PHE 285 HB3 -0.04 0.08 -0.05 -0.04 3.06 3.01 1vi1A1 PHE 285 HD2 -0.11 -0.00 -0.07 -0.04 7.28 7.06 1vi1A1 PHE 285 HE2 -0.33 0.03 -0.01 -0.04 7.38 7.04 1vi1A1 PHE 285 HZ -1.23 0.06 -0.02 -0.04 7.32 6.09 1vi1A1 GLY 286 H 0.08 0.21 0.13 -0.55 8.43 8.31 1vi1A1 GLY 286 HA2 0.05 0.03 0.23 -0.51 4.01 3.81 1vi1A1 GLY 286 HA3 0.05 0.11 0.72 -0.51 4.01 4.39 1vi1A1 LEU 287 H 0.03 0.25 -0.00 -0.55 8.37 8.10 1vi1A1 LEU 287 HA -0.00 0.24 0.73 -0.75 4.35 4.56 1vi1A1 LEU 287 HB2 -0.00 0.05 0.09 -0.04 1.64 1.74 1vi1A1 LEU 287 HB3 -0.01 0.09 0.11 -0.04 1.64 1.79 1vi1A1 LEU 287 HG -0.02 -0.01 -0.12 -0.04 1.64 1.44 1vi1A1 LEU 287 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1vi1A1 LEU 287 HD23 -0.05 0.03 -0.29 -0.04 0.89 0.54 1vi1A1 LYS 288 H -0.00 0.50 -0.11 -0.55 8.42 8.26 1vi1A1 LYS 288 HA 0.00 -0.03 0.22 -0.75 4.32 3.76 1vi1A1 LYS 288 HB2 -0.00 0.17 -0.03 -0.04 1.87 1.96 1vi1A1 LYS 288 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 1vi1A1 LYS 288 HG2 0.00 -0.12 -0.17 -0.04 1.46 1.13 1vi1A1 LYS 288 HG3 0.00 -0.07 -0.61 -0.04 1.46 0.73 1vi1A1 LYS 288 HD2 0.01 0.29 0.04 -0.04 1.69 1.98 1vi1A1 LYS 288 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 1vi1A1 LYS 288 HE2 0.01 -0.15 0.01 -0.04 2.99 2.82 1vi1A1 LYS 288 HE3 0.01 0.30 0.01 -0.04 2.99 3.27 1vi1A1 ALA 289 H 0.00 0.20 -0.41 -0.55 8.40 7.64 1vi1A1 ALA 289 HA -0.00 0.14 0.78 -0.75 4.34 4.50 1vi1A1 ALA 289 HB3 -0.00 0.08 -0.20 -0.04 1.41 1.25 1vi1A1 PRO 290 HA 0.03 -0.05 0.39 -0.51 4.44 4.30 1vi1A1 PRO 290 HB2 0.02 -0.02 0.16 -0.04 2.28 2.39 1vi1A1 PRO 290 HB3 0.05 0.00 0.04 -0.04 2.02 2.08 1vi1A1 PRO 290 HG2 0.01 0.25 0.20 -0.04 2.03 2.45 1vi1A1 PRO 290 HG3 0.02 -0.05 0.11 -0.04 2.03 2.08 1vi1A1 PRO 290 HD2 -0.00 0.47 0.40 -0.04 3.68 4.50 1vi1A1 PRO 290 HD3 0.00 0.06 0.30 -0.04 3.65 3.98 1vi1A1 VAL 291 H 0.01 0.15 0.25 -0.55 8.24 8.10 1vi1A1 VAL 291 HA -0.01 0.17 0.87 -0.75 4.13 4.40 1vi1A1 VAL 291 HB -0.03 -0.09 0.23 -0.04 2.12 2.19 1vi1A1 VAL 291 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 1vi1A1 VAL 291 HG23 -0.02 0.08 -0.04 -0.04 0.95 0.93 1vi1A1 ILE 292 H -0.02 0.56 0.22 -0.55 8.25 8.46 1vi1A1 ILE 292 HA -0.06 0.19 1.09 -0.75 4.18 4.66 1vi1A1 ILE 292 HB -0.02 -0.05 0.13 -0.04 1.89 1.91 1vi1A1 ILE 292 HG12 0.01 0.01 -0.19 -0.04 1.49 1.28 1vi1A1 ILE 292 HG13 0.00 -0.10 -0.38 -0.04 1.21 0.69 1vi1A1 ILE 292 HG23 -0.04 0.02 -0.45 -0.04 0.93 0.41 1vi1A1 ILE 292 HD13 0.01 0.03 -0.06 -0.04 0.88 0.82 1vi1A1 LYS 293 H -0.11 0.74 0.17 -0.55 8.42 8.67 1vi1A1 LYS 293 HA -0.08 0.04 0.49 -0.75 4.32 4.02 1vi1A1 LYS 293 HB2 -0.10 -0.03 -0.00 -0.04 1.87 1.69 1vi1A1 LYS 293 HB3 -0.15 0.03 0.17 -0.04 1.79 1.79 1vi1A1 LYS 293 HG2 -0.12 -0.10 -0.03 -0.04 1.46 1.16 1vi1A1 LYS 293 HG3 -0.18 -0.08 -0.17 -0.04 1.46 0.99 1vi1A1 LYS 293 HD2 -0.08 0.19 -0.07 -0.04 1.69 1.69 1vi1A1 LYS 293 HD3 -0.07 -0.11 -0.11 -0.04 1.68 1.35 1vi1A1 LYS 293 HE2 -0.07 -0.18 -0.02 -0.04 2.99 2.67 1vi1A1 LYS 293 HE3 -0.09 -0.00 -0.19 -0.04 2.99 2.67 1vi1A1 ALA 294 H -0.06 0.78 0.46 -0.55 8.40 9.03 1vi1A1 ALA 294 HA -0.10 0.06 0.69 -0.75 4.34 4.23 1vi1A1 ALA 294 HB3 0.01 -0.00 -0.05 -0.04 1.41 1.32 1vi1A1 HIS 295 H -0.08 0.12 0.04 -0.55 8.41 7.95 1vi1A1 HIS 295 HA 0.00 0.03 0.38 -0.75 4.63 4.29 1vi1A1 HIS 295 HB2 0.05 0.01 -0.04 -0.04 3.26 3.24 1vi1A1 HIS 295 HB3 0.04 -0.07 -0.02 -0.04 3.20 3.11 1vi1A1 HIS 295 HD2 0.05 0.05 -0.00 -0.04 6.97 7.03 1vi1A1 HIS 295 HE1 0.05 0.07 -0.06 -0.04 7.75 7.76 1vi1A1 GLY 296 H 0.06 0.13 0.21 -0.55 8.43 8.28 1vi1A1 GLY 296 HA2 0.02 0.17 0.54 -0.51 4.01 4.23 1vi1A1 GLY 296 HA3 0.01 0.04 0.43 -0.51 4.01 3.98 1vi1A1 SER 297 H 0.10 0.09 -0.25 -0.55 8.46 7.85 1vi1A1 SER 297 HA 0.11 0.09 0.66 -0.75 4.49 4.59 1vi1A1 SER 297 HB2 0.15 0.06 0.14 -0.04 3.95 4.26 1vi1A1 SER 297 HB3 0.07 -0.02 0.08 -0.04 3.93 4.03 1vi1A1 SER 298 H 0.15 0.27 -0.62 -0.55 8.46 7.71 1vi1A1 SER 298 HA 0.12 0.05 0.67 -0.75 4.49 4.58 1vi1A1 SER 298 HB2 0.11 0.09 0.02 -0.04 3.95 4.12 1vi1A1 SER 298 HB3 0.10 -0.02 -0.16 -0.04 3.93 3.81 1vi1A1 ASP 299 H 0.05 0.12 0.14 -0.55 8.40 8.17 1vi1A1 ASP 299 HA -0.03 0.20 0.78 -0.75 4.63 4.83 1vi1A1 ASP 299 HB2 -0.03 -0.11 0.08 -0.04 2.71 2.62 1vi1A1 ASP 299 HB3 -0.06 0.13 0.05 -0.04 2.70 2.78 1vi1A1 SER 300 H 0.00 0.19 0.14 -0.55 8.46 8.24 1vi1A1 SER 300 HA 0.05 0.23 0.01 -0.75 4.49 4.03 1vi1A1 ASN 301 H 0.03 0.07 -0.04 -0.55 8.53 8.05 1vi1A1 ASN 301 HA 0.12 0.13 0.55 -0.75 4.76 4.81 1vi1A1 ASN 301 HB2 0.04 -0.01 -0.01 -0.04 2.88 2.85 1vi1A1 ASN 301 HB3 0.08 0.10 -0.03 -0.04 2.79 2.90 1vi1A1 ASN 301 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.97 1vi1A1 ASN 301 HD22 0.00 0.08 -0.01 -0.04 7.74 7.77 1vi1A1 ALA 302 H 0.07 0.07 -0.14 -0.55 8.40 7.86 1vi1A1 ALA 302 HA 0.10 0.17 0.63 -0.75 4.34 4.48 1vi1A1 ALA 302 HB3 0.09 0.01 0.11 -0.04 1.41 1.59 1vi1A1 VAL 303 H 0.10 0.38 -0.31 -0.55 8.24 7.87 1vi1A1 VAL 303 HA 0.07 0.08 0.45 -0.75 4.13 3.97 1vi1A1 VAL 303 HB 0.09 0.12 0.00 -0.04 2.12 2.30 1vi1A1 VAL 303 HG13 0.07 0.02 -0.22 -0.04 0.97 0.80 1vi1A1 VAL 303 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.74 1vi1A1 PHE 304 H 0.22 0.28 -0.21 -0.55 8.34 8.08 1vi1A1 PHE 304 HA 0.08 0.08 0.45 -0.75 4.62 4.48 1vi1A1 PHE 304 HB2 0.03 0.03 0.16 -0.04 3.15 3.33 1vi1A1 PHE 304 HB3 0.03 0.06 0.30 -0.04 3.06 3.41 1vi1A1 PHE 304 HD2 0.03 0.02 -0.16 -0.04 7.28 7.13 1vi1A1 PHE 304 HE2 -0.16 0.02 -0.02 -0.04 7.38 7.17 1vi1A1 PHE 304 HZ -0.15 0.03 -0.04 -0.04 7.32 7.11 1vi1A1 ARG 305 H 0.15 0.60 -0.09 -0.55 8.46 8.57 1vi1A1 ARG 305 HA -0.13 0.03 0.17 -0.75 4.34 3.65 1vi1A1 ARG 305 HB2 0.10 0.04 0.17 -0.04 1.90 2.17 1vi1A1 ARG 305 HB3 0.06 -0.03 -0.09 -0.04 1.80 1.71 1vi1A1 ARG 305 HG2 0.07 0.08 -0.06 -0.04 1.67 1.71 1vi1A1 ARG 305 HG3 0.15 -0.05 0.01 -0.04 1.67 1.74 1vi1A1 ARG 305 HD2 0.07 0.04 -0.04 -0.04 3.22 3.26 1vi1A1 ARG 305 HD3 0.17 -0.01 -0.04 -0.04 3.22 3.30 1vi1A1 ALA 306 H 0.01 0.19 -0.69 -0.55 8.40 7.35 1vi1A1 ALA 306 HA 0.02 0.28 0.79 -0.75 4.34 4.67 1vi1A1 ALA 306 HB3 0.03 0.00 0.02 -0.04 1.41 1.41 1vi1A1 ILE 307 H -0.06 0.51 -0.05 -0.55 8.25 8.09 1vi1A1 ILE 307 HA -0.03 0.02 0.65 -0.75 4.18 4.07 1vi1A1 ILE 307 HB -0.06 0.11 0.20 -0.04 1.89 2.09 1vi1A1 ILE 307 HG12 0.03 -0.07 -0.03 -0.04 1.49 1.38 1vi1A1 ILE 307 HG13 0.04 0.32 -0.01 -0.04 1.21 1.52 1vi1A1 ILE 307 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 1vi1A1 ILE 307 HD13 0.10 -0.02 -0.14 -0.04 0.88 0.79 1vi1A1 ARG 308 H -0.29 0.64 -0.02 -0.55 8.46 8.24 1vi1A1 ARG 308 HA -0.32 0.01 0.24 -0.75 4.34 3.52 1vi1A1 ARG 308 HB2 -0.37 -0.02 -0.00 -0.04 1.90 1.47 1vi1A1 ARG 308 HB3 -0.17 0.09 0.04 -0.04 1.80 1.72 1vi1A1 ARG 308 HG2 -0.04 0.03 -0.12 -0.04 1.67 1.50 1vi1A1 ARG 308 HG3 0.05 -0.04 0.00 -0.04 1.67 1.64 1vi1A1 ARG 308 HD2 0.13 0.00 -0.03 -0.04 3.22 3.27 1vi1A1 ARG 308 HD3 0.17 -0.05 -0.04 -0.04 3.22 3.26 1vi1A1 GLN 309 H -0.06 0.20 -0.52 -0.55 8.47 7.55 1vi1A1 GLN 309 HA 0.00 0.02 0.24 -0.75 4.36 3.87 1vi1A1 GLN 309 HB2 0.05 0.18 0.21 -0.04 2.15 2.55 1vi1A1 GLN 309 HB3 0.03 0.05 0.10 -0.04 2.02 2.17 1vi1A1 GLN 309 HG2 0.17 -0.06 -0.11 -0.04 2.40 2.35 1vi1A1 GLN 309 HG3 0.17 -0.00 0.03 -0.04 2.39 2.55 1vi1A1 GLN 309 HE21 0.07 0.09 -0.48 -0.04 6.97 6.62 1vi1A1 GLN 309 HE22 0.09 0.04 0.06 -0.04 7.69 7.84 1vi1A1 ALA 310 H -0.03 0.43 -0.24 -0.55 8.40 8.02 1vi1A1 ALA 310 HA 0.01 -0.02 0.31 -0.75 4.34 3.88 1vi1A1 ALA 310 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.39 1vi1A1 ARG 311 H -0.12 0.45 -0.34 -0.55 8.46 7.89 1vi1A1 ARG 311 HA -0.12 -0.05 0.36 -0.75 4.34 3.78 1vi1A1 ARG 311 HB2 -0.30 0.08 0.04 -0.04 1.90 1.68 1vi1A1 ARG 311 HB3 -0.38 0.11 0.12 -0.04 1.80 1.61 1vi1A1 ARG 311 HG2 -0.25 -0.02 -0.06 -0.04 1.67 1.30 1vi1A1 ARG 311 HG3 -0.22 -0.06 -0.06 -0.04 1.67 1.28 1vi1A1 ARG 311 HD2 -1.09 -0.02 -0.08 -0.04 3.22 1.98 1vi1A1 ARG 311 HD3 -1.15 0.04 -0.05 -0.04 3.22 2.01 1vi1A1 GLU 312 H -0.12 0.55 -0.07 -0.55 8.60 8.42 1vi1A1 GLU 312 HA -0.09 -0.05 0.05 -0.75 4.29 3.44 1vi1A1 GLU 312 HB2 -0.07 0.10 0.13 -0.04 2.09 2.21 1vi1A1 GLU 312 HB3 -0.09 -0.04 0.12 -0.04 1.99 1.94 1vi1A1 GLU 312 HG2 -0.08 -0.08 0.01 -0.04 2.34 2.15 1vi1A1 GLU 312 HG3 -0.10 0.24 0.03 -0.04 2.34 2.48 1vi1A1 VAL 314 HA -0.02 -0.15 0.42 -0.75 4.13 3.62 1vi1A1 VAL 314 HB -0.04 0.04 0.18 -0.04 2.12 2.25 1vi1A1 VAL 314 HG13 -0.03 -0.03 -0.03 -0.04 0.97 0.85 1vi1A1 VAL 314 HG23 -0.02 0.11 0.11 -0.04 0.95 1.10 1vi1A1 SER 315 H -0.06 0.63 -0.26 -0.55 8.46 8.23 1vi1A1 SER 315 HA -0.04 -0.02 0.28 -0.75 4.49 3.97 1vi1A1 SER 315 HB2 -0.04 -0.09 0.03 -0.04 3.95 3.81 1vi1A1 SER 315 HB3 -0.06 0.05 0.04 -0.04 3.93 3.92 1vi1A1 GLN 316 H -0.05 0.55 0.14 -0.55 8.47 8.56 1vi1A1 GLN 316 HA -0.05 0.12 0.81 -0.75 4.36 4.48 1vi1A1 GLN 316 HB2 -0.08 0.39 0.16 -0.04 2.15 2.58 1vi1A1 GLN 316 HB3 -0.08 -0.16 0.02 -0.04 2.02 1.76 1vi1A1 GLN 316 HG2 -0.08 -0.02 -0.10 -0.04 2.40 2.16 1vi1A1 GLN 316 HG3 -0.05 -0.05 0.11 -0.04 2.39 2.35 1vi1A1 GLN 316 HE21 -0.06 -0.09 0.05 -0.04 6.97 6.83 1vi1A1 GLN 316 HE22 -0.08 0.45 0.02 -0.04 7.69 8.03 1vi1A1 ASN 317 H -0.04 0.80 -0.24 -0.55 8.53 8.51 1vi1A1 ASN 317 HA -0.03 0.00 0.30 -0.75 4.76 4.28 1vi1A1 ASN 317 HB2 -0.03 0.22 -0.28 -0.04 2.88 2.75 1vi1A1 ASN 317 HB3 -0.02 -0.19 0.21 -0.04 2.79 2.75 1vi1A1 ASN 317 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1vi1A1 ASN 317 HD22 -0.03 0.08 -0.19 -0.04 7.74 7.56 1vi1A1 VAL 318 H -0.04 0.23 -0.16 -0.55 8.24 7.72 1vi1A1 VAL 318 HA -0.06 0.15 0.06 -0.75 4.13 3.52 1vi1A1 VAL 318 HB -0.03 0.07 -0.00 -0.04 2.12 2.12 1vi1A1 VAL 318 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.64 1vi1A1 VAL 318 HG23 -0.09 0.03 -0.13 -0.04 0.95 0.72 1vi1A1 ALA 319 H -0.03 0.18 -0.06 -0.55 8.40 7.95 1vi1A1 ALA 319 HA -0.03 0.05 0.41 -0.75 4.34 4.02 1vi1A1 ALA 319 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1vi1A1 ALA 320 H -0.02 0.18 -0.33 -0.55 8.40 7.68 1vi1A1 ALA 320 HA -0.01 0.10 0.66 -0.75 4.34 4.33 1vi1A1 ALA 320 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1vi1A1 LEU 321 H -0.03 0.56 -0.04 -0.55 8.37 8.31 1vi1A1 LEU 321 HA -0.02 0.02 0.48 -0.75 4.35 4.08 1vi1A1 LEU 321 HB2 -0.04 0.06 0.11 -0.04 1.64 1.73 1vi1A1 LEU 321 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.62 1vi1A1 LEU 321 HG -0.03 0.48 0.17 -0.04 1.64 2.21 1vi1A1 LEU 321 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1vi1A1 LEU 321 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.77 1vi1A1 ILE 322 H -0.04 0.47 -0.24 -0.55 8.25 7.90 1vi1A1 ILE 322 HA -0.03 0.01 0.11 -0.75 4.18 3.53 1vi1A1 ILE 322 HB -0.03 0.06 0.14 -0.04 1.89 2.01 1vi1A1 ILE 322 HG12 -0.06 -0.00 -0.09 -0.04 1.49 1.30 1vi1A1 ILE 322 HG13 -0.08 0.04 -0.03 -0.04 1.21 1.09 1vi1A1 ILE 322 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.69 1vi1A1 ILE 322 HD13 -0.15 -0.03 -0.12 -0.04 0.88 0.55 1vi1A1 GLN 323 H -0.01 0.34 -0.46 -0.55 8.47 7.79 1vi1A1 GLN 323 HA -0.00 0.07 0.34 -0.75 4.36 4.01 1vi1A1 GLN 323 HB2 -0.01 0.09 0.16 -0.04 2.15 2.35 1vi1A1 GLN 323 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 1vi1A1 GLN 323 HG2 -0.00 -0.07 -0.00 -0.04 2.40 2.28 1vi1A1 GLN 323 HG3 -0.00 0.25 0.13 -0.04 2.39 2.73 1vi1A1 GLN 323 HE21 -0.00 -0.03 0.04 -0.04 6.97 6.94 1vi1A1 GLN 323 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.64 1vi1A1 GLU 324 H -0.01 0.50 -0.21 -0.55 8.60 8.33 1vi1A1 GLU 324 HA -0.01 0.09 1.05 -0.75 4.29 4.67 1vi1A1 GLU 324 HB2 -0.01 0.14 0.14 -0.04 2.09 2.32 1vi1A1 GLU 324 HB3 -0.01 -0.08 -0.00 -0.04 1.99 1.86 1vi1A1 GLU 324 HG2 -0.01 0.11 -0.01 -0.04 2.34 2.39 1vi1A1 GLU 324 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.25 1vi1A1 GLU 325 H -0.01 0.54 0.00 -0.55 8.60 8.59 1vi1A1 GLU 325 HA -0.01 0.09 0.46 -0.75 4.29 4.08 1vi1A1 GLU 325 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 1vi1A1 GLU 325 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.04 1vi1A1 GLU 325 HG2 -0.01 0.10 -0.01 -0.04 2.34 2.37 1vi1A1 GLU 325 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1vi1A1 VAL 326 H -0.00 0.26 -0.47 -0.55 8.24 7.48 1vi1A1 VAL 326 HA -0.00 0.05 0.51 -0.75 4.13 3.93 1vi1A1 VAL 326 HB 0.00 0.16 0.04 -0.04 2.12 2.28 1vi1A1 VAL 326 HG13 0.01 -0.06 -0.09 -0.04 0.97 0.79 1vi1A1 VAL 326 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 1vi1A1 LYS 327 H -0.00 0.30 -0.33 -0.55 8.42 7.83 1vi1A1 LYS 327 HA -0.00 -0.00 0.44 -0.75 4.32 4.00 1vi1A1 LYS 327 HB2 -0.00 0.14 0.11 -0.04 1.87 2.08 1vi1A1 LYS 327 HB3 -0.00 -0.19 0.07 -0.04 1.79 1.62 1vi1A1 LYS 327 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.46 1vi1A1 LYS 327 HG3 -0.00 0.23 0.19 -0.04 1.46 1.84 1vi1A1 LYS 327 HD2 -0.00 0.02 0.11 -0.04 1.69 1.78 1vi1A1 LYS 327 HD3 -0.00 -0.13 0.06 -0.04 1.68 1.56 1vi1A1 LYS 327 HE2 -0.00 -0.11 0.03 -0.04 2.99 2.87 1vi1A1 LYS 327 HE3 -0.00 0.20 0.07 -0.04 2.99 3.22 1vi1A1 GLU 328 H -0.01 0.14 0.21 -0.55 8.60 8.39 1vi1A1 GLU 328 HA -0.01 0.13 0.32 -0.75 4.29 3.98 1vi1A1 GLU 328 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1vi1A1 GLU 328 HB3 -0.01 0.06 0.15 -0.04 1.99 2.14 1vi1A1 GLU 328 HG2 -0.01 0.05 0.17 -0.04 2.34 2.51 1vi1A1 GLU 328 HG3 -0.01 -0.03 0.12 -0.04 2.34 2.38 1vi1A1 GLU 329 H -0.01 0.09 -0.27 -0.55 8.60 7.87 1vi1A1 GLU 329 HA -0.01 0.01 0.37 -0.75 4.29 3.91 1vi1A1 GLU 329 HB2 -0.00 -0.07 0.08 -0.04 2.09 2.06 1vi1A1 GLU 329 HB3 -0.00 0.10 -0.03 -0.04 1.99 2.01 1vi1A1 GLU 329 HG2 -0.00 0.07 0.06 -0.04 2.34 2.43 1vi1A1 GLU 329 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 1vi1A1 LYS 330 H -0.01 0.44 -0.33 -0.55 8.42 7.97 1vi1A1 LYS 330 HA -0.01 0.28 0.88 -0.75 4.32 4.72 1vi1A1 LYS 330 HB2 -0.01 0.13 -0.05 -0.04 1.87 1.91 1vi1A1 LYS 330 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1vi1A1 LYS 330 HG2 -0.01 -0.23 -0.19 -0.04 1.46 0.99 1vi1A1 LYS 330 HG3 -0.01 0.19 0.05 -0.04 1.46 1.65 1vi1A1 LYS 330 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.63 1vi1A1 LYS 330 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 1vi1A1 LYS 330 HE2 -0.01 -0.09 -0.09 -0.04 2.99 2.77 1vi1A1 LYS 330 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1vi1A1 THR 331 H -0.01 0.10 -0.10 -0.55 8.28 7.72 1vi1A1 THR 331 HA -0.02 0.02 0.75 -0.75 4.39 4.39 1vi1A1 THR 331 HB -0.03 -0.05 0.06 -0.04 4.32 4.26 1vi1A1 THR 331 HG23 -0.02 0.03 -0.13 -0.04 1.22 1.07 1vi1A1 ASP 332 H -0.01 0.38 0.05 -0.55 8.40 8.26 1vi1A1 ASP 332 HA -0.01 0.15 0.59 -0.75 4.63 4.61 1vi1A1 ASP 332 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.83 1vi1A1 ASP 332 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 1vi1A1 GLU 333 H -0.01 0.16 -0.09 -0.55 8.60 8.11 1vi1A1 GLU 333 HA -0.00 0.31 0.81 -0.75 4.29 4.66 1vi1A1 GLU 333 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 1vi1A1 GLU 333 HB3 -0.00 0.00 0.06 -0.04 1.99 2.01 1vi1A1 GLU 333 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.23 1vi1A1 GLU 333 HG3 -0.00 0.11 -0.04 -0.04 2.34 2.37