============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 2 0.840 -10.864 45.790 68.289 -99.200 -91.000 TYR 4 0.840 -10.032 48.044 64.159 -99.200 -91.000 TYR 11 0.840 -4.869 45.650 60.834 -99.200 -91.000 HIS 17 0.900 -9.145 44.262 52.737 -99.200 -91.000 PHE 29 1.000 -11.350 33.124 62.472 -99.200 -91.000 PHE 31 1.000 -17.787 43.066 56.954 -99.200 -91.000 TYR 39 0.840 -15.953 33.261 50.047 -99.200 -91.000 PHE 56 1.000 1.066 30.665 72.406 -99.200 -91.000 TYR 60 0.840 5.846 29.480 73.889 -99.200 -91.000 TYR 73 0.840 5.407 38.066 46.746 -99.200 -91.000 HIS 75 0.900 11.538 32.219 51.348 -99.200 -91.000 PHE 80 1.000 7.749 36.972 64.964 -99.200 -91.000 TYR 88 0.840 15.166 32.515 59.607 -99.200 -91.000 PHE 93 1.000 9.824 21.436 58.885 -99.200 -91.000 TYR 105 0.840 15.390 16.506 67.046 -99.200 -91.000 PHE 112 1.000 3.564 32.894 63.169 -99.200 -91.000 TYR 164 0.840 5.082 36.353 59.169 -99.200 -91.000 TRP 165 1.040 6.254 46.781 61.222 -99.200 -91.000 TRP6 165 1.020 4.441 48.188 61.813 -99.200 -91.000 PHE 179 1.000 9.215 46.733 65.698 -99.200 -91.000 TYR 181 0.840 13.932 46.382 62.567 -99.200 -91.000 PHE 186 1.000 9.238 42.936 60.223 -99.200 -91.000 HIS 195 0.900 16.729 46.271 46.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vi5A1 GLU 5 HA 0.06 -0.02 0.11 -0.75 4.29 3.68 1vi5A1 GLU 5 HB2 0.04 -0.02 0.05 -0.04 2.09 2.13 1vi5A1 GLU 5 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.97 1vi5A1 GLU 5 HG2 0.02 0.01 0.15 -0.04 2.34 2.48 1vi5A1 GLU 5 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1vi5A1 TYR 6 H 0.18 0.20 0.10 -0.55 8.29 8.22 1vi5A1 TYR 6 HA -0.08 0.13 0.78 -0.75 4.56 4.64 1vi5A1 TYR 6 HB2 -0.11 0.01 0.01 -0.04 3.06 2.93 1vi5A1 TYR 6 HB3 -0.18 -0.05 0.08 -0.04 2.98 2.78 1vi5A1 TYR 6 HD2 -0.97 -0.05 -0.18 -0.04 7.15 5.91 1vi5A1 TYR 6 HE2 -0.40 -0.07 -0.06 -0.04 6.85 6.29 1vi5A1 GLU 7 H -0.69 0.17 0.12 -0.55 8.60 7.66 1vi5A1 GLU 7 HA -0.12 0.09 0.71 -0.75 4.29 4.22 1vi5A1 GLU 7 HB2 -0.33 -0.00 0.09 -0.04 2.09 1.81 1vi5A1 GLU 7 HB3 -0.15 0.06 -0.02 -0.04 1.99 1.85 1vi5A1 GLU 7 HG2 -0.09 0.02 -0.12 -0.04 2.34 2.11 1vi5A1 GLU 7 HG3 -0.19 -0.00 0.03 -0.04 2.34 2.14 1vi5A1 TYR 8 H 0.19 0.15 0.13 -0.55 8.29 8.21 1vi5A1 TYR 8 HA 0.11 0.14 0.74 -0.75 4.56 4.79 1vi5A1 TYR 8 HB2 0.12 0.02 0.04 -0.04 3.06 3.20 1vi5A1 TYR 8 HB3 0.30 -0.03 0.09 -0.04 2.98 3.30 1vi5A1 TYR 8 HD2 0.19 0.03 0.03 -0.04 7.15 7.36 1vi5A1 TYR 8 HE2 0.06 -0.02 -0.15 -0.04 6.85 6.69 1vi5A1 LEU 9 H 0.24 0.12 0.15 -0.55 8.37 8.34 1vi5A1 LEU 9 HA 0.02 0.10 0.36 -0.75 4.35 4.08 1vi5A1 LEU 9 HB2 0.14 -0.09 0.11 -0.04 1.64 1.75 1vi5A1 LEU 9 HB3 0.00 0.04 -0.01 -0.04 1.64 1.63 1vi5A1 LEU 9 HG 0.09 -0.00 0.10 -0.04 1.64 1.78 1vi5A1 LEU 9 HD13 0.06 0.00 -0.03 -0.04 0.93 0.92 1vi5A1 LEU 9 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 1vi5A1 VAL 10 H 0.10 0.09 -0.20 -0.55 8.24 7.68 1vi5A1 VAL 10 HA 0.02 0.26 0.72 -0.75 4.13 4.38 1vi5A1 VAL 10 HB -0.07 0.00 0.02 -0.04 2.12 2.03 1vi5A1 VAL 10 HG13 0.13 0.01 -0.21 -0.04 0.97 0.86 1vi5A1 VAL 10 HG23 -0.57 -0.03 -0.20 -0.04 0.95 0.11 1vi5A1 PRO 11 HA 0.00 0.18 0.48 -0.51 4.44 4.58 1vi5A1 PRO 11 HB2 -0.03 -0.10 0.07 -0.04 2.28 2.17 1vi5A1 PRO 11 HB3 -0.00 0.13 0.13 -0.04 2.02 2.23 1vi5A1 PRO 11 HG2 -0.04 -0.12 0.14 -0.04 2.03 1.96 1vi5A1 PRO 11 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1vi5A1 PRO 11 HD2 -0.01 0.12 0.21 -0.04 3.68 3.96 1vi5A1 PRO 11 HD3 0.01 0.23 0.15 -0.04 3.65 4.00 1vi5A1 PRO 12 HA -0.05 0.04 0.41 -0.51 4.44 4.33 1vi5A1 PRO 12 HB2 -0.17 0.01 0.09 -0.04 2.28 2.16 1vi5A1 PRO 12 HB3 -0.34 0.02 0.09 -0.04 2.02 1.75 1vi5A1 PRO 12 HG2 -0.34 0.11 0.11 -0.04 2.03 1.86 1vi5A1 PRO 12 HG3 -1.23 0.07 0.14 -0.04 2.03 0.96 1vi5A1 PRO 12 HD2 -0.08 0.10 0.22 -0.04 3.68 3.88 1vi5A1 PRO 12 HD3 -0.06 0.23 0.27 -0.04 3.65 4.05 1vi5A1 ASP 13 H -0.07 0.15 -0.30 -0.55 8.40 7.64 1vi5A1 ASP 13 HA -0.07 0.05 0.47 -0.75 4.63 4.33 1vi5A1 ASP 13 HB2 -0.04 0.02 0.05 -0.04 2.71 2.70 1vi5A1 ASP 13 HB3 -0.04 0.04 -0.02 -0.04 2.70 2.64 1vi5A1 ASP 14 H -0.06 0.52 -0.10 -0.55 8.40 8.22 1vi5A1 ASP 14 HA -0.07 0.04 0.37 -0.75 4.63 4.22 1vi5A1 ASP 14 HB2 -0.15 0.18 0.03 -0.04 2.71 2.74 1vi5A1 ASP 14 HB3 -0.14 -0.01 -0.06 -0.04 2.70 2.45 1vi5A1 TYR 15 H -0.01 0.27 -0.31 -0.55 8.29 7.68 1vi5A1 TYR 15 HA -0.02 0.06 0.35 -0.75 4.56 4.20 1vi5A1 TYR 15 HB2 -0.13 0.21 0.16 -0.04 3.06 3.26 1vi5A1 TYR 15 HB3 -0.10 -0.08 -0.04 -0.04 2.98 2.71 1vi5A1 TYR 15 HD2 -0.03 -0.03 -0.03 -0.04 7.15 7.01 1vi5A1 TYR 15 HE2 0.16 0.01 -0.03 -0.04 6.85 6.95 1vi5A1 LEU 16 H -0.05 0.57 -0.02 -0.55 8.37 8.33 1vi5A1 LEU 16 HA -0.55 -0.10 0.48 -0.75 4.35 3.43 1vi5A1 LEU 16 HB2 -0.11 0.08 0.18 -0.04 1.64 1.75 1vi5A1 LEU 16 HB3 -0.19 -0.01 0.05 -0.04 1.64 1.45 1vi5A1 LEU 16 HG -0.21 0.21 0.10 -0.04 1.64 1.70 1vi5A1 LEU 16 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 1vi5A1 LEU 16 HD23 -0.68 -0.03 0.02 -0.04 0.89 0.15 1vi5A1 ALA 17 H -0.03 0.89 -0.09 -0.55 8.40 8.61 1vi5A1 ALA 17 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1vi5A1 ALA 17 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 1vi5A1 ALA 18 H 0.02 0.29 -0.61 -0.55 8.40 7.55 1vi5A1 ALA 18 HA 0.01 0.09 0.66 -0.75 4.34 4.34 1vi5A1 ALA 18 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 1vi5A1 GLY 19 H 0.12 0.32 -0.09 -0.55 8.43 8.23 1vi5A1 GLY 19 HA2 0.31 0.03 0.37 -0.51 4.01 4.21 1vi5A1 GLY 19 HA3 0.10 0.10 0.55 -0.51 4.01 4.25 1vi5A1 VAL 20 H 0.16 0.38 0.00 -0.55 8.24 8.24 1vi5A1 VAL 20 HA 0.10 0.07 0.42 -0.75 4.13 3.96 1vi5A1 VAL 20 HB 0.06 0.04 0.05 -0.04 2.12 2.22 1vi5A1 VAL 20 HG13 0.18 0.03 0.02 -0.04 0.97 1.16 1vi5A1 VAL 20 HG23 0.07 0.07 -0.06 -0.04 0.95 0.99 1vi5A1 HIS 21 H 0.52 0.03 -0.32 -0.55 8.41 8.10 1vi5A1 HIS 21 HA -0.00 0.13 0.49 -0.75 4.63 4.50 1vi5A1 HIS 21 HB2 0.01 0.04 0.07 -0.04 3.26 3.34 1vi5A1 HIS 21 HB3 -0.04 -0.02 0.04 -0.04 3.20 3.14 1vi5A1 HIS 21 HD2 0.01 0.02 -0.03 -0.04 6.97 6.92 1vi5A1 HIS 21 HE1 0.01 0.22 0.15 -0.04 7.75 8.08 1vi5A1 ILE 22 H -0.10 0.13 -0.19 -0.55 8.25 7.54 1vi5A1 ILE 22 HA -0.16 0.08 0.54 -0.75 4.18 3.89 1vi5A1 ILE 22 HB -0.06 0.03 0.24 -0.04 1.89 2.06 1vi5A1 ILE 22 HG12 -0.40 0.01 0.01 -0.04 1.49 1.08 1vi5A1 ILE 22 HG13 -0.70 -0.15 0.08 -0.04 1.21 0.40 1vi5A1 ILE 22 HG23 -0.06 0.04 -0.06 -0.04 0.93 0.80 1vi5A1 ILE 22 HD13 -0.07 0.01 0.05 -0.04 0.88 0.83 1vi5A1 GLY 23 H 0.02 0.69 0.37 -0.55 8.43 8.97 1vi5A1 GLY 23 HA2 0.05 0.01 0.67 -0.51 4.01 4.23 1vi5A1 GLY 23 HA3 0.09 -0.02 0.43 -0.51 4.01 4.01 1vi5A1 THR 24 H 0.12 0.07 0.20 -0.55 8.28 8.12 1vi5A1 THR 24 HA 0.04 0.29 0.94 -0.75 4.39 4.91 1vi5A1 THR 24 HB 0.05 -0.06 0.24 -0.04 4.32 4.50 1vi5A1 THR 24 HG23 0.05 0.00 -0.03 -0.04 1.22 1.20 1vi5A1 GLN 25 H 0.04 0.12 0.17 -0.55 8.47 8.25 1vi5A1 GLN 25 HA -0.05 0.29 0.50 -0.75 4.36 4.34 1vi5A1 GLN 25 HB2 0.03 -0.07 0.09 -0.04 2.15 2.16 1vi5A1 GLN 25 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1vi5A1 GLN 25 HG2 -0.00 -0.09 0.05 -0.04 2.40 2.32 1vi5A1 GLN 25 HG3 -0.00 0.00 0.04 -0.04 2.39 2.39 1vi5A1 GLN 25 HE21 -0.05 0.28 -0.06 -0.04 6.97 7.10 1vi5A1 GLN 25 HE22 -0.03 -0.10 -0.09 -0.04 7.69 7.42 1vi5A1 ILE 26 H 0.13 -0.10 -0.23 -0.55 8.25 7.51 1vi5A1 ILE 26 HA 0.25 0.28 0.95 -0.75 4.18 4.90 1vi5A1 ILE 26 HB 0.07 -0.12 0.01 -0.04 1.89 1.81 1vi5A1 ILE 26 HG12 0.07 0.11 -0.06 -0.04 1.49 1.57 1vi5A1 ILE 26 HG13 0.07 -0.11 -0.26 -0.04 1.21 0.86 1vi5A1 ILE 26 HG23 0.03 0.01 -0.26 -0.04 0.93 0.68 1vi5A1 ILE 26 HD13 0.04 0.00 -0.04 -0.04 0.88 0.84 1vi5A1 LYS 27 H 0.01 0.26 0.12 -0.55 8.42 8.26 1vi5A1 LYS 27 HA -0.17 0.22 0.79 -0.75 4.32 4.41 1vi5A1 LYS 27 HB2 -1.38 -0.05 -0.09 -0.04 1.87 0.31 1vi5A1 LYS 27 HB3 -0.81 -0.03 0.03 -0.04 1.79 0.94 1vi5A1 LYS 27 HG2 -0.23 0.23 -0.41 -0.04 1.46 1.00 1vi5A1 LYS 27 HG3 -0.37 -0.02 -0.01 -0.04 1.46 1.02 1vi5A1 LYS 27 HD2 -0.25 -0.07 -0.08 -0.04 1.69 1.26 1vi5A1 LYS 27 HD3 -0.19 0.06 -0.08 -0.04 1.68 1.43 1vi5A1 LYS 27 HE2 -0.38 0.01 -0.05 -0.04 2.99 2.52 1vi5A1 LYS 27 HE3 -1.10 -0.05 -0.07 -0.04 2.99 1.72 1vi5A1 THR 28 H -0.07 0.51 0.21 -0.55 8.28 8.39 1vi5A1 THR 28 HA -0.04 0.13 0.80 -0.75 4.39 4.53 1vi5A1 THR 28 HB -0.01 -0.19 0.06 -0.04 4.32 4.14 1vi5A1 THR 28 HG23 -0.00 -0.00 -0.26 -0.04 1.22 0.91 1vi5A1 GLY 29 H -0.03 0.08 0.14 -0.55 8.43 8.08 1vi5A1 GLY 29 HA2 -0.05 0.11 0.40 -0.51 4.01 3.96 1vi5A1 GLY 29 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.80 1vi5A1 ASP 30 H -0.01 -0.04 -0.13 -0.55 8.40 7.67 1vi5A1 ASP 30 HA -0.02 0.10 0.17 -0.75 4.63 4.13 1vi5A1 ASP 30 HB2 0.02 0.09 0.11 -0.04 2.71 2.90 1vi5A1 ASP 30 HB3 0.04 0.05 0.09 -0.04 2.70 2.84 1vi5A1 LYS 32 HA -0.09 -0.07 0.32 -0.75 4.32 3.73 1vi5A1 LYS 32 HB2 -0.08 -0.06 0.04 -0.04 1.87 1.73 1vi5A1 LYS 32 HB3 -0.08 0.14 0.15 -0.04 1.79 1.96 1vi5A1 LYS 32 HG2 -0.12 -0.02 -0.15 -0.04 1.46 1.14 1vi5A1 LYS 32 HG3 -0.08 -0.04 -0.02 -0.04 1.46 1.28 1vi5A1 LYS 32 HD2 -0.09 0.33 -0.11 -0.04 1.69 1.78 1vi5A1 LYS 32 HD3 -0.15 -0.19 -0.67 -0.04 1.68 0.62 1vi5A1 LYS 32 HE2 -0.15 0.05 0.01 -0.04 2.99 2.86 1vi5A1 LYS 32 HE3 -0.23 -0.08 0.10 -0.04 2.99 2.74 1vi5A1 LYS 33 H -0.26 0.31 0.28 -0.55 8.42 8.19 1vi5A1 LYS 33 HA -0.19 0.07 0.39 -0.75 4.32 3.83 1vi5A1 LYS 33 HB2 -0.44 -0.03 0.15 -0.04 1.87 1.51 1vi5A1 LYS 33 HB3 -0.30 -0.00 0.15 -0.04 1.79 1.60 1vi5A1 LYS 33 HG2 -0.56 0.18 0.23 -0.04 1.46 1.27 1vi5A1 LYS 33 HG3 -2.03 -0.04 -0.07 -0.04 1.46 -0.72 1vi5A1 LYS 33 HD2 -0.52 0.01 0.02 -0.04 1.69 1.16 1vi5A1 LYS 33 HD3 -0.53 -0.04 0.01 -0.04 1.68 1.07 1vi5A1 LYS 33 HE2 -0.22 -0.03 0.04 -0.04 2.99 2.74 1vi5A1 LYS 33 HE3 -0.19 0.04 0.04 -0.04 2.99 2.85 1vi5A1 PHE 34 H -0.12 0.15 -0.55 -0.55 8.34 7.26 1vi5A1 PHE 34 HA -0.00 0.19 0.94 -0.75 4.62 4.99 1vi5A1 PHE 34 HB2 -0.01 0.04 -0.13 -0.04 3.15 3.01 1vi5A1 PHE 34 HB3 -0.01 -0.10 0.09 -0.04 3.06 3.00 1vi5A1 PHE 34 HD2 -0.02 -0.01 -0.12 -0.04 7.28 7.09 1vi5A1 PHE 34 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.28 1vi5A1 PHE 34 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 1vi5A1 ILE 35 H 0.03 0.52 -0.13 -0.55 8.25 8.13 1vi5A1 ILE 35 HA 0.14 0.09 0.95 -0.75 4.18 4.61 1vi5A1 ILE 35 HB -0.02 0.13 0.12 -0.04 1.89 2.07 1vi5A1 ILE 35 HG12 0.07 -0.06 -0.23 -0.04 1.49 1.22 1vi5A1 ILE 35 HG13 0.03 -0.03 -0.17 -0.04 1.21 1.00 1vi5A1 ILE 35 HG23 0.11 -0.03 -0.18 -0.04 0.93 0.79 1vi5A1 ILE 35 HD13 -0.24 -0.00 -0.02 -0.04 0.88 0.57 1vi5A1 PHE 36 H 0.27 0.54 0.34 -0.55 8.34 8.95 1vi5A1 PHE 36 HA 0.03 0.04 0.43 -0.75 4.62 4.37 1vi5A1 PHE 36 HB2 0.05 -0.10 -0.05 -0.04 3.15 3.00 1vi5A1 PHE 36 HB3 0.06 0.04 0.08 -0.04 3.06 3.20 1vi5A1 PHE 36 HD2 0.04 0.00 -0.03 -0.04 7.28 7.25 1vi5A1 PHE 36 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1vi5A1 PHE 36 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 1vi5A1 LYS 37 H 0.17 0.29 0.21 -0.55 8.42 8.53 1vi5A1 LYS 37 HA -0.05 0.13 0.41 -0.75 4.32 4.06 1vi5A1 LYS 37 HB2 -0.44 0.18 -0.02 -0.04 1.87 1.55 1vi5A1 LYS 37 HB3 -0.21 -0.09 -0.16 -0.04 1.79 1.29 1vi5A1 LYS 37 HG2 -0.12 -0.03 0.03 -0.04 1.46 1.29 1vi5A1 LYS 37 HG3 -0.04 0.35 0.15 -0.04 1.46 1.88 1vi5A1 LYS 37 HD2 -0.05 -0.05 0.16 -0.04 1.69 1.71 1vi5A1 LYS 37 HD3 -0.12 0.05 0.09 -0.04 1.68 1.66 1vi5A1 LYS 37 HE2 -0.06 -0.02 0.04 -0.04 2.99 2.91 1vi5A1 LYS 37 HE3 -0.04 0.14 0.07 -0.04 2.99 3.12 1vi5A1 VAL 38 H -0.01 0.20 0.15 -0.55 8.24 8.04 1vi5A1 VAL 38 HA -0.01 0.16 0.89 -0.75 4.13 4.42 1vi5A1 VAL 38 HB -0.06 -0.00 -0.06 -0.04 2.12 1.96 1vi5A1 VAL 38 HG13 -0.34 0.04 -0.23 -0.04 0.97 0.41 1vi5A1 VAL 38 HG23 0.10 0.00 -0.14 -0.04 0.95 0.87 1vi5A1 ARG 39 H -0.10 0.44 0.05 -0.55 8.46 8.30 1vi5A1 ARG 39 HA -0.02 0.23 0.87 -0.75 4.34 4.67 1vi5A1 ARG 39 HB2 -0.05 -0.08 0.04 -0.04 1.90 1.78 1vi5A1 ARG 39 HB3 -0.02 -0.12 0.12 -0.04 1.80 1.74 1vi5A1 ARG 39 HG2 0.02 0.03 -0.15 -0.04 1.67 1.54 1vi5A1 ARG 39 HG3 -0.00 0.17 -0.17 -0.04 1.67 1.62 1vi5A1 ARG 39 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1vi5A1 ARG 39 HD3 -0.05 0.01 -0.11 -0.04 3.22 3.03 1vi5A1 GLN 40 H -0.02 0.17 0.14 -0.55 8.47 8.21 1vi5A1 GLN 40 HA -0.03 0.14 0.40 -0.75 4.36 4.11 1vi5A1 GLN 40 HB2 -0.02 -0.06 0.15 -0.04 2.15 2.18 1vi5A1 GLN 40 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 1vi5A1 GLN 40 HG2 -0.01 -0.03 0.11 -0.04 2.40 2.44 1vi5A1 GLN 40 HG3 -0.01 0.03 0.05 -0.04 2.39 2.43 1vi5A1 GLN 40 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.92 1vi5A1 GLN 40 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1vi5A1 ASP 41 H -0.03 0.04 -0.14 -0.55 8.40 7.72 1vi5A1 ASP 41 HA -0.03 0.16 0.44 -0.75 4.63 4.44 1vi5A1 ASP 41 HB2 -0.03 0.05 0.12 -0.04 2.71 2.81 1vi5A1 ASP 41 HB3 -0.02 0.02 0.08 -0.04 2.70 2.73 1vi5A1 GLY 42 H -0.08 0.47 -0.81 -0.55 8.43 7.47 1vi5A1 GLY 42 HA2 -0.16 0.08 0.24 -0.51 4.01 3.66 1vi5A1 GLY 42 HA3 -0.11 0.11 0.49 -0.51 4.01 3.99 1vi5A1 LEU 43 H -0.10 -0.05 -0.33 -0.55 8.37 7.34 1vi5A1 LEU 43 HA -0.13 0.27 0.46 -0.75 4.35 4.19 1vi5A1 LEU 43 HB2 -0.06 -0.14 -0.03 -0.04 1.64 1.37 1vi5A1 LEU 43 HB3 -0.03 0.16 -0.16 -0.04 1.64 1.56 1vi5A1 LEU 43 HG -0.05 -0.01 -0.19 -0.04 1.64 1.35 1vi5A1 LEU 43 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 1vi5A1 LEU 43 HD23 -0.02 0.06 -0.18 -0.04 0.89 0.71 1vi5A1 TYR 44 H 0.02 0.48 0.13 -0.55 8.29 8.37 1vi5A1 TYR 44 HA 0.02 0.11 0.61 -0.75 4.56 4.55 1vi5A1 TYR 44 HB2 0.02 -0.12 0.07 -0.04 3.06 2.99 1vi5A1 TYR 44 HB3 0.03 0.02 -0.02 -0.04 2.98 2.97 1vi5A1 TYR 44 HD2 0.01 0.04 -0.25 -0.04 7.15 6.90 1vi5A1 TYR 44 HE2 0.00 0.01 -0.20 -0.04 6.85 6.62 1vi5A1 VAL 45 H 0.20 0.69 0.35 -0.55 8.24 8.93 1vi5A1 VAL 45 HA 0.08 0.27 1.07 -0.75 4.13 4.81 1vi5A1 VAL 45 HB 0.24 -0.05 0.11 -0.04 2.12 2.38 1vi5A1 VAL 45 HG13 0.24 -0.02 -0.15 -0.04 0.97 1.00 1vi5A1 VAL 45 HG23 0.06 0.00 -0.22 -0.04 0.95 0.75 1vi5A1 LEU 46 H 0.11 0.71 0.32 -0.55 8.37 8.96 1vi5A1 LEU 46 HA 0.13 0.24 0.68 -0.75 4.35 4.65 1vi5A1 LEU 46 HB2 0.06 -0.02 0.05 -0.04 1.64 1.70 1vi5A1 LEU 46 HB3 0.05 0.08 -0.07 -0.04 1.64 1.65 1vi5A1 LEU 46 HG 0.08 -0.03 -0.07 -0.04 1.64 1.58 1vi5A1 LEU 46 HD13 0.03 -0.00 -0.25 -0.04 0.93 0.67 1vi5A1 LEU 46 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.71 1vi5A1 ASP 47 H 0.12 0.68 0.33 -0.55 8.40 8.98 1vi5A1 ASP 47 HA -0.06 0.05 0.65 -0.75 4.63 4.51 1vi5A1 ASP 47 HB2 0.12 0.16 0.06 -0.04 2.71 3.00 1vi5A1 ASP 47 HB3 0.08 0.02 0.26 -0.04 2.70 3.02 1vi5A1 ILE 48 H -0.15 0.23 0.23 -0.55 8.25 8.01 1vi5A1 ILE 48 HA -0.23 0.10 0.37 -0.75 4.18 3.66 1vi5A1 ILE 48 HB -0.19 0.01 0.15 -0.04 1.89 1.82 1vi5A1 ILE 48 HG12 -0.29 0.01 -0.03 -0.04 1.49 1.13 1vi5A1 ILE 48 HG13 -0.16 0.08 0.04 -0.04 1.21 1.13 1vi5A1 ILE 48 HG23 -0.29 0.01 -0.11 -0.04 0.93 0.51 1vi5A1 ILE 48 HD13 -0.24 -0.01 -0.01 -0.04 0.88 0.57 1vi5A1 ARG 49 H -0.07 0.07 -0.18 -0.55 8.46 7.73 1vi5A1 ARG 49 HA -0.17 0.10 0.44 -0.75 4.34 3.95 1vi5A1 ARG 49 HB2 -0.14 0.03 0.08 -0.04 1.90 1.83 1vi5A1 ARG 49 HB3 -0.13 -0.06 0.10 -0.04 1.80 1.67 1vi5A1 ARG 49 HG2 -0.27 0.04 -0.03 -0.04 1.67 1.38 1vi5A1 ARG 49 HG3 -0.36 0.04 -0.25 -0.04 1.67 1.06 1vi5A1 ARG 49 HD2 -1.98 -0.02 -0.00 -0.04 3.22 1.18 1vi5A1 ARG 49 HD3 -0.92 -0.00 -0.01 -0.04 3.22 2.25 1vi5A1 LYS 50 H -0.06 0.05 -0.17 -0.55 8.42 7.69 1vi5A1 LYS 50 HA -0.03 0.06 0.37 -0.75 4.32 3.97 1vi5A1 LYS 50 HB2 0.08 0.12 0.22 -0.04 1.87 2.25 1vi5A1 LYS 50 HB3 0.19 0.04 0.03 -0.04 1.79 2.01 1vi5A1 LYS 50 HG2 0.03 -0.12 0.09 -0.04 1.46 1.41 1vi5A1 LYS 50 HG3 0.18 0.12 0.14 -0.04 1.46 1.86 1vi5A1 LYS 50 HD2 0.27 0.03 0.03 -0.04 1.69 1.98 1vi5A1 LYS 50 HD3 0.06 -0.05 0.05 -0.04 1.68 1.70 1vi5A1 LYS 50 HE2 -0.01 0.21 0.08 -0.04 2.99 3.23 1vi5A1 LYS 50 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1vi5A1 LEU 51 H -0.09 0.47 -0.10 -0.55 8.37 8.10 1vi5A1 LEU 51 HA -0.12 0.08 0.46 -0.75 4.35 4.01 1vi5A1 LEU 51 HB2 -0.12 0.29 0.12 -0.04 1.64 1.89 1vi5A1 LEU 51 HB3 -0.21 -0.07 0.12 -0.04 1.64 1.44 1vi5A1 LEU 51 HG -0.10 -0.05 -0.31 -0.04 1.64 1.14 1vi5A1 LEU 51 HD13 -0.05 0.04 -0.14 -0.04 0.93 0.73 1vi5A1 LEU 51 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.68 1vi5A1 ASP 52 H -0.09 0.50 -0.15 -0.55 8.40 8.11 1vi5A1 ASP 52 HA 0.14 -0.03 0.43 -0.75 4.63 4.42 1vi5A1 ASP 52 HB2 0.15 0.12 0.22 -0.04 2.71 3.16 1vi5A1 ASP 52 HB3 0.14 0.17 0.16 -0.04 2.70 3.13 1vi5A1 GLU 53 H -0.02 0.42 -0.28 -0.55 8.60 8.17 1vi5A1 GLU 53 HA 0.09 0.03 0.45 -0.75 4.29 4.11 1vi5A1 GLU 53 HB2 -0.01 0.15 0.18 -0.04 2.09 2.37 1vi5A1 GLU 53 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1vi5A1 GLU 53 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.23 1vi5A1 GLU 53 HG3 -0.16 0.42 0.04 -0.04 2.34 2.60 1vi5A1 ARG 54 H -0.03 0.52 -0.01 -0.55 8.46 8.39 1vi5A1 ARG 54 HA -0.03 0.02 0.47 -0.75 4.34 4.05 1vi5A1 ARG 54 HB2 -0.10 0.04 0.20 -0.04 1.90 2.00 1vi5A1 ARG 54 HB3 -0.10 -0.02 0.06 -0.04 1.80 1.70 1vi5A1 ARG 54 HG2 -0.05 0.12 0.14 -0.04 1.67 1.84 1vi5A1 ARG 54 HG3 -0.16 0.18 0.18 -0.04 1.67 1.83 1vi5A1 ARG 54 HD2 -0.05 -0.00 0.05 -0.04 3.22 3.18 1vi5A1 ARG 54 HD3 -0.02 -0.08 -0.05 -0.04 3.22 3.04 1vi5A1 ILE 55 H 0.00 0.54 -0.19 -0.55 8.25 8.05 1vi5A1 ILE 55 HA -0.02 0.03 0.41 -0.75 4.18 3.84 1vi5A1 ILE 55 HB 0.08 0.06 0.13 -0.04 1.89 2.12 1vi5A1 ILE 55 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.43 1vi5A1 ILE 55 HG13 0.02 0.17 -0.00 -0.04 1.21 1.35 1vi5A1 ILE 55 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 1vi5A1 ILE 55 HD13 0.17 -0.04 -0.07 -0.04 0.88 0.90 1vi5A1 ARG 56 H 0.03 0.45 -0.19 -0.55 8.46 8.20 1vi5A1 ARG 56 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1vi5A1 ARG 56 HB2 0.03 0.15 0.16 -0.04 1.90 2.19 1vi5A1 ARG 56 HB3 0.00 -0.04 0.05 -0.04 1.80 1.78 1vi5A1 ARG 56 HG2 0.02 -0.09 0.06 -0.04 1.67 1.62 1vi5A1 ARG 56 HG3 0.06 0.51 0.24 -0.04 1.67 2.44 1vi5A1 ARG 56 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 1vi5A1 ARG 56 HD3 0.02 -0.01 0.03 -0.04 3.22 3.23 1vi5A1 VAL 57 H 0.01 0.42 -0.17 -0.55 8.24 7.95 1vi5A1 VAL 57 HA 0.02 0.04 0.47 -0.75 4.13 3.91 1vi5A1 VAL 57 HB -0.02 0.04 0.15 -0.04 2.12 2.25 1vi5A1 VAL 57 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.74 1vi5A1 VAL 57 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1vi5A1 ALA 58 H -0.01 0.72 -0.11 -0.55 8.40 8.45 1vi5A1 ALA 58 HA 0.10 0.01 0.39 -0.75 4.34 4.09 1vi5A1 ALA 58 HB3 -0.10 -0.00 0.03 -0.04 1.41 1.30 1vi5A1 ALA 59 H 0.02 0.57 -0.20 -0.55 8.40 8.24 1vi5A1 ALA 59 HA 0.06 0.02 0.34 -0.75 4.34 4.00 1vi5A1 ALA 59 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 1vi5A1 LYS 60 H 0.04 0.46 -0.13 -0.55 8.42 8.23 1vi5A1 LYS 60 HA 0.02 0.04 0.35 -0.75 4.32 3.97 1vi5A1 LYS 60 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 1vi5A1 LYS 60 HB3 0.06 0.05 0.10 -0.04 1.79 1.95 1vi5A1 LYS 60 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.37 1vi5A1 LYS 60 HG3 0.03 0.01 -0.13 -0.04 1.46 1.33 1vi5A1 LYS 60 HD2 -0.00 0.02 0.07 -0.04 1.69 1.74 1vi5A1 LYS 60 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 1vi5A1 LYS 60 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1vi5A1 LYS 60 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1vi5A1 PHE 61 H 0.20 0.48 -0.32 -0.55 8.34 8.15 1vi5A1 PHE 61 HA 0.02 -0.01 0.39 -0.75 4.62 4.27 1vi5A1 PHE 61 HB2 0.01 -0.01 0.09 -0.04 3.15 3.20 1vi5A1 PHE 61 HB3 0.01 0.09 0.19 -0.04 3.06 3.30 1vi5A1 PHE 61 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.20 1vi5A1 PHE 61 HE2 0.07 -0.03 -0.11 -0.04 7.38 7.27 1vi5A1 PHE 61 HZ 0.17 0.02 -0.08 -0.04 7.32 7.38 1vi5A1 LEU 62 H 0.09 0.77 -0.03 -0.55 8.37 8.66 1vi5A1 LEU 62 HA -0.08 0.02 0.43 -0.75 4.35 3.97 1vi5A1 LEU 62 HB2 0.10 0.08 0.04 -0.04 1.64 1.82 1vi5A1 LEU 62 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.66 1vi5A1 LEU 62 HG 0.05 0.11 -0.01 -0.04 1.64 1.75 1vi5A1 LEU 62 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.72 1vi5A1 LEU 62 HD23 -0.18 -0.02 -0.13 -0.04 0.89 0.51 1vi5A1 SER 63 H 0.02 0.44 -0.34 -0.55 8.46 8.03 1vi5A1 SER 63 HA 0.01 0.07 0.48 -0.75 4.49 4.29 1vi5A1 SER 63 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 1vi5A1 SER 63 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 1vi5A1 ARG 64 H -0.08 0.32 -0.41 -0.55 8.46 7.74 1vi5A1 ARG 64 HA -0.09 0.06 0.51 -0.75 4.34 4.06 1vi5A1 ARG 64 HB2 -0.32 0.15 0.09 -0.04 1.90 1.78 1vi5A1 ARG 64 HB3 -0.22 -0.11 0.09 -0.04 1.80 1.52 1vi5A1 ARG 64 HG2 -0.06 -0.07 -0.01 -0.04 1.67 1.49 1vi5A1 ARG 64 HG3 -0.05 0.28 0.06 -0.04 1.67 1.92 1vi5A1 ARG 64 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.08 1vi5A1 ARG 64 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1vi5A1 TYR 65 H 0.06 0.28 -0.46 -0.55 8.29 7.62 1vi5A1 TYR 65 HA -0.06 0.06 0.64 -0.75 4.56 4.45 1vi5A1 TYR 65 HB2 -0.09 0.14 -0.07 -0.04 3.06 3.00 1vi5A1 TYR 65 HB3 -0.05 -0.01 -0.13 -0.04 2.98 2.75 1vi5A1 TYR 65 HD2 -0.23 0.01 -0.01 -0.04 7.15 6.88 1vi5A1 TYR 65 HE2 -0.92 0.00 -0.12 -0.04 6.85 5.78 1vi5A1 GLU 66 H 0.10 0.06 0.12 -0.55 8.60 8.34 1vi5A1 GLU 66 HA 0.04 0.21 0.66 -0.75 4.29 4.44 1vi5A1 GLU 66 HB2 0.03 0.02 0.09 -0.04 2.09 2.18 1vi5A1 GLU 66 HB3 0.03 0.02 0.11 -0.04 1.99 2.10 1vi5A1 GLU 66 HG2 0.06 -0.00 0.11 -0.04 2.34 2.46 1vi5A1 GLU 66 HG3 0.04 -0.15 -0.15 -0.04 2.34 2.04 1vi5A1 PRO 67 HA 0.06 0.07 0.20 -0.51 4.44 4.26 1vi5A1 PRO 67 HB2 0.03 -0.17 0.14 -0.04 2.28 2.25 1vi5A1 PRO 67 HB3 0.04 0.08 -0.04 -0.04 2.02 2.06 1vi5A1 PRO 67 HG2 0.02 -0.02 0.14 -0.04 2.03 2.13 1vi5A1 PRO 67 HG3 0.03 0.25 0.18 -0.04 2.03 2.44 1vi5A1 PRO 67 HD2 0.03 -0.01 0.16 -0.04 3.68 3.82 1vi5A1 PRO 67 HD3 0.03 0.26 0.30 -0.04 3.65 4.20 1vi5A1 SER 68 H 0.03 0.09 -0.03 -0.55 8.46 8.01 1vi5A1 SER 68 HA 0.03 0.10 0.39 -0.75 4.49 4.26 1vi5A1 SER 68 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 1vi5A1 SER 68 HB3 0.02 0.03 0.12 -0.04 3.93 4.06 1vi5A1 LYS 69 H 0.04 0.51 -0.49 -0.55 8.42 7.93 1vi5A1 LYS 69 HA 0.01 0.09 0.64 -0.75 4.32 4.30 1vi5A1 LYS 69 HB2 0.09 0.24 0.12 -0.04 1.87 2.29 1vi5A1 LYS 69 HB3 0.06 -0.17 0.21 -0.04 1.79 1.86 1vi5A1 LYS 69 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 1vi5A1 LYS 69 HG3 0.07 -0.05 0.06 -0.04 1.46 1.50 1vi5A1 LYS 69 HD2 0.03 0.03 0.08 -0.04 1.69 1.79 1vi5A1 LYS 69 HD3 0.02 0.05 -0.06 -0.04 1.68 1.65 1vi5A1 LYS 69 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 1vi5A1 LYS 69 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 1vi5A1 ILE 70 H 0.02 0.76 -0.08 -0.55 8.25 8.40 1vi5A1 ILE 70 HA -0.12 0.14 0.84 -0.75 4.18 4.28 1vi5A1 ILE 70 HB 0.10 0.02 0.12 -0.04 1.89 2.10 1vi5A1 ILE 70 HG12 -0.21 -0.05 -0.12 -0.04 1.49 1.07 1vi5A1 ILE 70 HG13 0.02 0.06 -0.20 -0.04 1.21 1.05 1vi5A1 ILE 70 HG23 0.13 -0.03 -0.19 -0.04 0.93 0.79 1vi5A1 ILE 70 HD13 0.11 0.05 -0.07 -0.04 0.88 0.92 1vi5A1 LEU 71 H 0.02 0.61 0.27 -0.55 8.37 8.72 1vi5A1 LEU 71 HA 0.08 0.27 0.92 -0.75 4.35 4.86 1vi5A1 LEU 71 HB2 0.02 0.06 -0.17 -0.04 1.64 1.51 1vi5A1 LEU 71 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 1vi5A1 LEU 71 HG 0.10 -0.05 -0.44 -0.04 1.64 1.20 1vi5A1 LEU 71 HD13 0.05 0.00 -0.26 -0.04 0.93 0.68 1vi5A1 LEU 71 HD23 0.12 -0.02 -0.16 -0.04 0.89 0.79 1vi5A1 LEU 72 H 0.13 0.64 0.20 -0.55 8.37 8.80 1vi5A1 LEU 72 HA 0.01 0.21 0.83 -0.75 4.35 4.65 1vi5A1 LEU 72 HB2 0.08 0.10 0.10 -0.04 1.64 1.88 1vi5A1 LEU 72 HB3 -0.13 -0.09 -0.03 -0.04 1.64 1.36 1vi5A1 LEU 72 HG -0.32 0.02 0.01 -0.04 1.64 1.31 1vi5A1 LEU 72 HD13 0.24 0.00 -0.21 -0.04 0.93 0.92 1vi5A1 LEU 72 HD23 -0.32 0.00 -0.06 -0.04 0.89 0.47 1vi5A1 VAL 73 H -0.11 0.60 0.32 -0.55 8.24 8.49 1vi5A1 VAL 73 HA 0.05 0.30 0.92 -0.75 4.13 4.64 1vi5A1 VAL 73 HB -0.07 -0.09 -0.00 -0.04 2.12 1.92 1vi5A1 VAL 73 HG13 -0.07 -0.04 -0.13 -0.04 0.97 0.69 1vi5A1 VAL 73 HG23 0.05 0.03 -0.36 -0.04 0.95 0.64 1vi5A1 ALA 74 H -0.00 0.67 0.21 -0.55 8.40 8.73 1vi5A1 ALA 74 HA -0.01 -0.14 0.73 -0.75 4.34 4.16 1vi5A1 ALA 74 HB3 -0.04 0.05 -0.09 -0.04 1.41 1.29 1vi5A1 ALA 75 H 0.03 0.03 0.16 -0.55 8.40 8.07 1vi5A1 ALA 75 HA 0.09 0.15 0.85 -0.75 4.34 4.68 1vi5A1 ALA 75 HB3 0.06 -0.00 0.06 -0.04 1.41 1.48 1vi5A1 ARG 76 H 0.07 -0.04 0.05 -0.55 8.46 7.99 1vi5A1 ARG 76 HA 0.02 0.03 0.42 -0.75 4.34 4.06 1vi5A1 ARG 76 HB2 0.04 0.01 0.13 -0.04 1.90 2.04 1vi5A1 ARG 76 HB3 0.06 0.01 0.13 -0.04 1.80 1.97 1vi5A1 ARG 76 HG2 0.08 -0.13 -0.23 -0.04 1.67 1.35 1vi5A1 ARG 76 HG3 0.01 -0.04 0.00 -0.04 1.67 1.61 1vi5A1 ARG 76 HD2 0.08 0.17 0.09 -0.04 3.22 3.52 1vi5A1 ARG 76 HD3 0.11 0.03 0.07 -0.04 3.22 3.40 1vi5A1 GLN 77 H -0.12 0.15 0.24 -0.55 8.47 8.20 1vi5A1 GLN 77 HA -0.79 0.13 0.37 -0.75 4.36 3.32 1vi5A1 GLN 77 HB2 -0.26 0.06 0.19 -0.04 2.15 2.10 1vi5A1 GLN 77 HB3 -0.35 -0.06 0.19 -0.04 2.02 1.76 1vi5A1 GLN 77 HG2 -0.30 0.02 0.01 -0.04 2.40 2.09 1vi5A1 GLN 77 HG3 -0.36 0.01 -0.29 -0.04 2.39 1.70 1vi5A1 GLN 77 HE21 -0.18 0.03 0.03 -0.04 6.97 6.81 1vi5A1 GLN 77 HE22 -0.14 0.01 -0.04 -0.04 7.69 7.48 1vi5A1 TYR 78 H -0.12 0.10 -0.10 -0.55 8.29 7.63 1vi5A1 TYR 78 HA -0.06 0.08 0.44 -0.75 4.56 4.27 1vi5A1 TYR 78 HB2 0.00 0.05 -0.04 -0.04 3.06 3.04 1vi5A1 TYR 78 HB3 0.01 0.01 0.06 -0.04 2.98 3.02 1vi5A1 TYR 78 HD2 -0.01 0.14 0.05 -0.04 7.15 7.28 1vi5A1 TYR 78 HE2 -0.01 0.04 0.00 -0.04 6.85 6.84 1vi5A1 ALA 79 H 0.07 0.48 -0.61 -0.55 8.40 7.79 1vi5A1 ALA 79 HA 0.02 0.16 0.70 -0.75 4.34 4.47 1vi5A1 ALA 79 HB3 0.05 0.02 -0.00 -0.04 1.41 1.43 1vi5A1 HIS 80 H 0.16 0.37 -0.09 -0.55 8.41 8.31 1vi5A1 HIS 80 HA -0.12 0.02 0.28 -0.75 4.63 4.06 1vi5A1 HIS 80 HB2 -0.03 -0.01 0.16 -0.04 3.26 3.34 1vi5A1 HIS 80 HB3 -0.05 0.01 -0.03 -0.04 3.20 3.09 1vi5A1 HIS 80 HD2 -0.03 -0.01 -0.22 -0.04 6.97 6.66 1vi5A1 HIS 80 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 1vi5A1 LYS 81 H 0.04 0.08 -0.10 -0.55 8.42 7.89 1vi5A1 LYS 81 HA -0.08 0.00 0.32 -0.75 4.32 3.81 1vi5A1 LYS 81 HB2 0.01 -0.17 0.05 -0.04 1.87 1.72 1vi5A1 LYS 81 HB3 0.01 0.08 -0.12 -0.04 1.79 1.71 1vi5A1 LYS 81 HG2 0.00 0.16 -0.37 -0.04 1.46 1.21 1vi5A1 LYS 81 HG3 -0.07 0.15 -0.43 -0.04 1.46 1.06 1vi5A1 LYS 81 HD2 -0.12 -0.00 -0.01 -0.04 1.69 1.52 1vi5A1 LYS 81 HD3 -0.04 -0.12 -0.01 -0.04 1.68 1.48 1vi5A1 LYS 81 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1vi5A1 LYS 81 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.84 1vi5A1 PRO 82 HA 0.04 0.06 0.38 -0.51 4.44 4.41 1vi5A1 PRO 82 HB2 -0.48 0.00 -0.02 -0.04 2.28 1.74 1vi5A1 PRO 82 HB3 0.18 -0.04 -0.08 -0.04 2.02 2.03 1vi5A1 PRO 82 HG2 0.06 -0.02 0.05 -0.04 2.03 2.08 1vi5A1 PRO 82 HG3 0.11 0.18 0.06 -0.04 2.03 2.33 1vi5A1 PRO 82 HD2 -0.06 -0.05 -0.75 -0.04 3.68 2.79 1vi5A1 PRO 82 HD3 0.01 -0.08 -0.04 -0.04 3.65 3.51 1vi5A1 VAL 83 H -0.39 0.60 -0.17 -0.55 8.24 7.73 1vi5A1 VAL 83 HA -0.47 -0.02 0.36 -0.75 4.13 3.25 1vi5A1 VAL 83 HB -0.34 0.08 0.03 -0.04 2.12 1.86 1vi5A1 VAL 83 HG13 -0.26 -0.03 -0.27 -0.04 0.97 0.37 1vi5A1 VAL 83 HG23 -0.47 0.02 -0.09 -0.04 0.95 0.38 1vi5A1 GLN 84 H -0.36 0.58 -0.19 -0.55 8.47 7.95 1vi5A1 GLN 84 HA -0.78 0.00 0.23 -0.75 4.36 3.05 1vi5A1 GLN 84 HB2 -0.41 -0.02 0.03 -0.04 2.15 1.71 1vi5A1 GLN 84 HB3 -0.26 0.11 0.12 -0.04 2.02 1.96 1vi5A1 GLN 84 HG2 -0.21 -0.00 0.05 -0.04 2.40 2.19 1vi5A1 GLN 84 HG3 -0.11 -0.06 -0.01 -0.04 2.39 2.17 1vi5A1 GLN 84 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1vi5A1 GLN 84 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1vi5A1 PHE 86 HA 0.34 -0.11 0.30 -0.75 4.62 4.40 1vi5A1 PHE 86 HB2 0.44 0.01 0.09 -0.04 3.15 3.65 1vi5A1 PHE 86 HB3 0.11 0.12 0.10 -0.04 3.06 3.36 1vi5A1 PHE 86 HD2 0.26 0.12 -0.15 -0.04 7.28 7.46 1vi5A1 PHE 86 HE2 0.17 -0.03 -0.19 -0.04 7.38 7.29 1vi5A1 PHE 86 HZ 0.14 0.05 -0.14 -0.04 7.32 7.33 1vi5A1 SER 87 H 0.10 0.61 -0.81 -0.55 8.46 7.81 1vi5A1 SER 87 HA 0.20 -0.13 0.39 -0.75 4.49 4.19 1vi5A1 SER 87 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 1vi5A1 SER 87 HB3 0.27 0.16 -0.08 -0.04 3.93 4.24 1vi5A1 LYS 88 H -0.07 0.44 0.32 -0.55 8.42 8.56 1vi5A1 LYS 88 HA 0.02 0.05 0.41 -0.75 4.32 4.05 1vi5A1 LYS 88 HB2 -0.09 0.10 0.11 -0.04 1.87 1.95 1vi5A1 LYS 88 HB3 -0.18 -0.06 0.03 -0.04 1.79 1.53 1vi5A1 LYS 88 HG2 0.02 0.01 -0.22 -0.04 1.46 1.23 1vi5A1 LYS 88 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 1vi5A1 LYS 88 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1vi5A1 LYS 88 HD3 -0.12 -0.01 -0.07 -0.04 1.68 1.44 1vi5A1 LYS 88 HE2 0.18 -0.01 -0.07 -0.04 2.99 3.05 1vi5A1 LYS 88 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.97 1vi5A1 VAL 89 H -0.06 0.09 -0.20 -0.55 8.24 7.52 1vi5A1 VAL 89 HA 0.09 0.04 0.39 -0.75 4.13 3.90 1vi5A1 VAL 89 HB 0.06 0.06 0.11 -0.04 2.12 2.30 1vi5A1 VAL 89 HG13 0.22 0.01 -0.22 -0.04 0.97 0.94 1vi5A1 VAL 89 HG23 0.15 -0.03 -0.03 -0.04 0.95 1.00 1vi5A1 VAL 90 H -0.17 0.68 0.05 -0.55 8.24 8.25 1vi5A1 VAL 90 HA -0.10 0.10 0.58 -0.75 4.13 3.95 1vi5A1 VAL 90 HB -0.42 0.09 0.07 -0.04 2.12 1.82 1vi5A1 VAL 90 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.76 1vi5A1 VAL 90 HG23 -0.79 -0.03 -0.01 -0.04 0.95 0.08 1vi5A1 GLY 91 H 0.01 0.51 -0.09 -0.55 8.43 8.31 1vi5A1 GLY 91 HA2 0.05 0.08 0.31 -0.51 4.01 3.93 1vi5A1 GLY 91 HA3 0.03 0.04 0.67 -0.51 4.01 4.25 1vi5A1 SER 92 H 0.11 -0.05 -0.14 -0.55 8.46 7.84 1vi5A1 SER 92 HA 0.11 0.23 0.27 -0.75 4.49 4.34 1vi5A1 SER 92 HB2 0.22 0.09 -0.04 -0.04 3.95 4.18 1vi5A1 SER 92 HB3 0.29 -0.03 -0.03 -0.04 3.93 4.11 1vi5A1 ASP 93 H 0.09 0.63 0.34 -0.55 8.40 8.91 1vi5A1 ASP 93 HA 0.02 0.06 0.63 -0.75 4.63 4.60 1vi5A1 ASP 93 HB2 0.00 0.03 0.18 -0.04 2.71 2.89 1vi5A1 ASP 93 HB3 0.02 0.06 0.14 -0.04 2.70 2.88 1vi5A1 TYR 94 H -0.22 0.25 0.20 -0.55 8.29 7.97 1vi5A1 TYR 94 HA 0.01 0.21 0.57 -0.75 4.56 4.60 1vi5A1 TYR 94 HB2 -0.04 -0.09 -0.11 -0.04 3.06 2.78 1vi5A1 TYR 94 HB3 0.02 0.16 -0.38 -0.04 2.98 2.74 1vi5A1 TYR 94 HD2 -0.03 0.02 -0.36 -0.04 7.15 6.74 1vi5A1 TYR 94 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 1vi5A1 ILE 95 H 0.16 0.51 0.10 -0.55 8.25 8.47 1vi5A1 ILE 95 HA -0.02 0.16 0.78 -0.75 4.18 4.35 1vi5A1 ILE 95 HB 0.18 -0.06 0.08 -0.04 1.89 2.06 1vi5A1 ILE 95 HG12 -0.09 0.09 -0.04 -0.04 1.49 1.41 1vi5A1 ILE 95 HG13 -0.01 -0.04 -0.62 -0.04 1.21 0.51 1vi5A1 ILE 95 HG23 0.01 -0.03 -0.24 -0.04 0.93 0.62 1vi5A1 ILE 95 HD13 -0.07 -0.00 -0.10 -0.04 0.88 0.67 1vi5A1 VAL 96 H 0.07 0.23 0.05 -0.55 8.24 8.04 1vi5A1 VAL 96 HA -0.14 0.27 0.92 -0.75 4.13 4.43 1vi5A1 VAL 96 HB -1.01 -0.03 0.04 -0.04 2.12 1.08 1vi5A1 VAL 96 HG13 -0.12 0.01 -0.15 -0.04 0.97 0.66 1vi5A1 VAL 96 HG23 -0.06 -0.00 -0.04 -0.04 0.95 0.82 1vi5A1 GLY 97 H -0.14 0.37 0.31 -0.55 8.43 8.43 1vi5A1 GLY 97 HA2 0.08 0.01 0.36 -0.51 4.01 3.95 1vi5A1 GLY 97 HA3 -0.01 0.19 0.88 -0.51 4.01 4.56 1vi5A1 ARG 98 H 0.03 0.15 0.11 -0.55 8.46 8.20 1vi5A1 ARG 98 HA 0.07 0.03 0.61 -0.75 4.34 4.30 1vi5A1 ARG 98 HB2 0.04 -0.03 0.07 -0.04 1.90 1.94 1vi5A1 ARG 98 HB3 0.02 0.02 0.08 -0.04 1.80 1.88 1vi5A1 ARG 98 HG2 0.04 0.09 -0.40 -0.04 1.67 1.36 1vi5A1 ARG 98 HG3 0.06 -0.04 0.01 -0.04 1.67 1.66 1vi5A1 ARG 98 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1vi5A1 ARG 98 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1vi5A1 PHE 99 H 0.20 0.08 0.12 -0.55 8.34 8.18 1vi5A1 PHE 99 HA -0.01 0.14 0.44 -0.75 4.62 4.44 1vi5A1 PHE 99 HB2 -0.00 0.01 0.01 -0.04 3.15 3.12 1vi5A1 PHE 99 HB3 0.00 -0.09 0.05 -0.04 3.06 2.98 1vi5A1 PHE 99 HD2 -0.00 -0.01 -0.29 -0.04 7.28 6.93 1vi5A1 PHE 99 HE2 -0.00 0.01 -0.17 -0.04 7.38 7.18 1vi5A1 PHE 99 HZ -0.01 0.09 -0.16 -0.04 7.32 7.20 1vi5A1 ILE 100 H -0.40 0.20 0.07 -0.55 8.25 7.56 1vi5A1 ILE 100 HA -0.04 0.14 0.47 -0.75 4.18 3.99 1vi5A1 ILE 100 HB -0.22 -0.03 0.08 -0.04 1.89 1.68 1vi5A1 ILE 100 HG12 -0.12 0.06 0.02 -0.04 1.49 1.41 1vi5A1 ILE 100 HG13 -0.08 -0.00 0.00 -0.04 1.21 1.08 1vi5A1 ILE 100 HG23 -0.06 0.03 -0.19 -0.04 0.93 0.67 1vi5A1 ILE 100 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.70 1vi5A1 PRO 101 HA 0.16 -0.07 0.38 -0.51 4.44 4.40 1vi5A1 PRO 101 HB2 0.04 0.04 0.11 -0.04 2.28 2.43 1vi5A1 PRO 101 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 1vi5A1 PRO 101 HG2 0.05 0.02 0.10 -0.04 2.03 2.16 1vi5A1 PRO 101 HG3 0.10 0.00 0.10 -0.04 2.03 2.19 1vi5A1 PRO 101 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1vi5A1 PRO 101 HD3 0.06 0.37 0.35 -0.04 3.65 4.39 1vi5A1 GLY 102 H 0.13 0.06 0.18 -0.55 8.43 8.26 1vi5A1 GLY 102 HA2 0.08 -0.03 0.31 -0.51 4.01 3.86 1vi5A1 GLY 102 HA3 0.04 0.29 0.79 -0.51 4.01 4.62 1vi5A1 THR 103 H -0.09 0.48 -0.01 -0.55 8.28 8.11 1vi5A1 THR 103 HA -0.06 0.07 0.12 -0.75 4.39 3.76 1vi5A1 THR 103 HB -0.63 -0.12 -0.03 -0.04 4.32 3.49 1vi5A1 THR 103 HG23 -0.27 0.06 -0.14 -0.04 1.22 0.83 1vi5A1 LEU 104 H 0.16 -0.15 -0.40 -0.55 8.37 7.43 1vi5A1 LEU 104 HA -0.07 0.43 1.06 -0.75 4.35 5.01 1vi5A1 LEU 104 HB2 0.14 -0.14 -0.13 -0.04 1.64 1.48 1vi5A1 LEU 104 HB3 0.06 0.13 0.03 -0.04 1.64 1.82 1vi5A1 LEU 104 HG 0.38 -0.18 -0.25 -0.04 1.64 1.55 1vi5A1 LEU 104 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 1vi5A1 LEU 104 HD23 0.01 0.08 -0.13 -0.04 0.89 0.81 1vi5A1 THR 105 H 0.18 0.00 -0.13 -0.55 8.28 7.79 1vi5A1 THR 105 HA 0.19 0.32 0.93 -0.75 4.39 5.08 1vi5A1 THR 105 HB 0.08 0.03 0.12 -0.04 4.32 4.51 1vi5A1 THR 105 HG23 0.09 -0.01 -0.17 -0.04 1.22 1.09 1vi5A1 ASN 106 H 0.24 0.45 0.00 -0.55 8.53 8.67 1vi5A1 ASN 106 HA -0.05 0.17 0.95 -0.75 4.76 5.07 1vi5A1 ASN 106 HB2 0.03 -0.14 0.03 -0.04 2.88 2.76 1vi5A1 ASN 106 HB3 0.04 0.10 0.24 -0.04 2.79 3.13 1vi5A1 ASN 106 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.95 1vi5A1 ASN 106 HD22 0.00 -0.07 0.02 -0.04 7.74 7.65 1vi5A1 PRO 107 HA -1.65 0.12 0.17 -0.51 4.44 2.57 1vi5A1 PRO 107 HB2 -0.27 -0.02 0.07 -0.04 2.28 2.02 1vi5A1 PRO 107 HB3 -0.46 0.02 0.04 -0.04 2.02 1.58 1vi5A1 PRO 107 HG2 -0.20 -0.00 0.00 -0.04 2.03 1.78 1vi5A1 PRO 107 HG3 -0.53 0.07 -0.10 -0.04 2.03 1.43 1vi5A1 PRO 107 HD2 -0.17 0.05 0.12 -0.04 3.68 3.63 1vi5A1 PRO 107 HD3 -0.17 0.26 -0.16 -0.04 3.65 3.55 1vi5A1 LEU 109 HA -0.01 -0.13 0.28 -0.75 4.35 3.74 1vi5A1 LEU 109 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 1vi5A1 LEU 109 HB3 0.06 0.10 -0.13 -0.04 1.64 1.64 1vi5A1 LEU 109 HG -0.02 -0.28 -0.00 -0.04 1.64 1.30 1vi5A1 LEU 109 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1vi5A1 LEU 109 HD23 -0.04 -0.00 -0.31 -0.04 0.89 0.49 1vi5A1 SER 110 H -0.01 0.04 0.14 -0.55 8.46 8.08 1vi5A1 SER 110 HA 0.01 0.20 0.57 -0.75 4.49 4.52 1vi5A1 SER 110 HB2 -0.01 0.03 0.11 -0.04 3.95 4.03 1vi5A1 SER 110 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 1vi5A1 GLU 111 H -0.02 -0.03 -0.16 -0.55 8.60 7.85 1vi5A1 GLU 111 HA -0.04 0.17 0.56 -0.75 4.29 4.22 1vi5A1 GLU 111 HB2 -0.10 -0.04 -0.03 -0.04 2.09 1.88 1vi5A1 GLU 111 HB3 -0.13 0.02 0.09 -0.04 1.99 1.93 1vi5A1 GLU 111 HG2 -0.10 -0.01 0.01 -0.04 2.34 2.20 1vi5A1 GLU 111 HG3 -0.06 0.05 -0.07 -0.04 2.34 2.21 1vi5A1 TYR 112 H 0.12 0.17 -0.65 -0.55 8.29 7.38 1vi5A1 TYR 112 HA -0.04 0.22 0.38 -0.75 4.56 4.37 1vi5A1 TYR 112 HB2 -0.02 0.23 -0.11 -0.04 3.06 3.11 1vi5A1 TYR 112 HB3 -0.02 0.04 -0.06 -0.04 2.98 2.90 1vi5A1 TYR 112 HD2 -0.00 -0.05 -0.35 -0.04 7.15 6.71 1vi5A1 TYR 112 HE2 0.01 -0.04 -0.40 -0.04 6.85 6.38 1vi5A1 ARG 113 H -0.65 0.53 0.36 -0.55 8.46 8.14 1vi5A1 ARG 113 HA -0.27 0.06 0.54 -0.75 4.34 3.92 1vi5A1 ARG 113 HB2 -0.12 -0.08 0.05 -0.04 1.90 1.71 1vi5A1 ARG 113 HB3 -0.12 0.13 -0.09 -0.04 1.80 1.68 1vi5A1 ARG 113 HG2 -0.15 0.07 -0.01 -0.04 1.67 1.54 1vi5A1 ARG 113 HG3 -0.10 -0.04 -0.18 -0.04 1.67 1.31 1vi5A1 ARG 113 HD2 -0.04 -0.11 -0.12 -0.04 3.22 2.91 1vi5A1 ARG 113 HD3 -0.07 -0.01 -0.07 -0.04 3.22 3.03 1vi5A1 GLU 114 H -0.15 0.12 0.01 -0.55 8.60 8.04 1vi5A1 GLU 114 HA -0.17 0.29 1.06 -0.75 4.29 4.72 1vi5A1 GLU 114 HB2 -0.03 -0.06 0.17 -0.04 2.09 2.14 1vi5A1 GLU 114 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 1vi5A1 GLU 114 HG2 -0.27 0.12 -0.37 -0.04 2.34 1.79 1vi5A1 GLU 114 HG3 -0.07 -0.05 -0.17 -0.04 2.34 2.01 1vi5A1 PRO 115 HA -0.02 0.08 0.54 -0.51 4.44 4.54 1vi5A1 PRO 115 HB2 -0.03 0.06 -0.10 -0.04 2.28 2.17 1vi5A1 PRO 115 HB3 -0.02 0.03 -0.15 -0.04 2.02 1.84 1vi5A1 PRO 115 HG2 -0.01 0.01 -0.12 -0.04 2.03 1.87 1vi5A1 PRO 115 HG3 0.01 -0.04 -0.12 -0.04 2.03 1.84 1vi5A1 PRO 115 HD2 -0.08 0.23 0.01 -0.04 3.68 3.80 1vi5A1 PRO 115 HD3 -0.08 0.04 -0.31 -0.04 3.65 3.26 1vi5A1 GLU 116 H -0.03 0.64 0.41 -0.55 8.60 9.06 1vi5A1 GLU 116 HA 0.04 0.15 0.79 -0.75 4.29 4.51 1vi5A1 GLU 116 HB2 0.10 0.03 0.15 -0.04 2.09 2.33 1vi5A1 GLU 116 HB3 0.24 -0.04 0.12 -0.04 1.99 2.27 1vi5A1 GLU 116 HG2 0.08 0.02 0.04 -0.04 2.34 2.43 1vi5A1 GLU 116 HG3 0.06 0.03 0.01 -0.04 2.34 2.40 1vi5A1 VAL 117 H -0.13 0.31 0.09 -0.55 8.24 7.96 1vi5A1 VAL 117 HA -0.06 0.21 0.60 -0.75 4.13 4.13 1vi5A1 VAL 117 HB -0.68 0.09 -0.15 -0.04 2.12 1.33 1vi5A1 VAL 117 HG13 -0.74 -0.02 -0.04 -0.04 0.97 0.12 1vi5A1 VAL 117 HG23 -0.06 -0.02 -0.24 -0.04 0.95 0.60 1vi5A1 VAL 118 H 0.02 0.65 0.21 -0.55 8.24 8.57 1vi5A1 VAL 118 HA 0.04 0.29 1.01 -0.75 4.13 4.72 1vi5A1 VAL 118 HB 0.02 0.06 0.06 -0.04 2.12 2.22 1vi5A1 VAL 118 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.65 1vi5A1 VAL 118 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 1vi5A1 PHE 119 H 0.14 0.72 0.24 -0.55 8.34 8.90 1vi5A1 PHE 119 HA -0.02 0.31 1.05 -0.75 4.62 5.22 1vi5A1 PHE 119 HB2 -0.02 0.02 -0.15 -0.04 3.15 2.95 1vi5A1 PHE 119 HB3 -0.04 -0.01 0.04 -0.04 3.06 3.02 1vi5A1 PHE 119 HD2 -0.17 0.19 -0.16 -0.04 7.28 7.10 1vi5A1 PHE 119 HE2 -0.36 -0.04 -0.17 -0.04 7.38 6.77 1vi5A1 PHE 119 HZ -0.46 -0.04 -0.15 -0.04 7.32 6.62 1vi5A1 VAL 120 H 0.17 0.45 0.22 -0.55 8.24 8.53 1vi5A1 VAL 120 HA -0.09 0.24 0.94 -0.75 4.13 4.47 1vi5A1 VAL 120 HB -0.04 -0.18 0.05 -0.04 2.12 1.90 1vi5A1 VAL 120 HG13 -0.05 0.03 -0.13 -0.04 0.97 0.78 1vi5A1 VAL 120 HG23 0.03 0.02 -0.29 -0.04 0.95 0.66 1vi5A1 ASN 121 H -0.06 0.31 0.38 -0.55 8.53 8.62 1vi5A1 ASN 121 HA -0.01 0.15 0.63 -0.75 4.76 4.78 1vi5A1 ASN 121 HB2 0.02 0.12 0.16 -0.04 2.88 3.14 1vi5A1 ASN 121 HB3 0.00 -0.17 0.33 -0.04 2.79 2.92 1vi5A1 ASN 121 HD21 0.12 0.07 0.02 -0.04 7.03 7.20 1vi5A1 ASN 121 HD22 0.19 0.07 0.08 -0.04 7.74 8.04 1vi5A1 ASP 122 H -0.00 0.08 0.01 -0.55 8.40 7.93 1vi5A1 ASP 122 HA 0.02 0.44 0.75 -0.75 4.63 5.09 1vi5A1 ASP 122 HB2 0.03 0.20 -0.17 -0.04 2.71 2.73 1vi5A1 ASP 122 HB3 0.01 -0.24 0.18 -0.04 2.70 2.62 1vi5A1 PRO 123 HA -0.01 0.11 0.24 -0.51 4.44 4.26 1vi5A1 PRO 123 HB2 0.00 0.01 -0.04 -0.04 2.28 2.22 1vi5A1 PRO 123 HB3 0.01 0.09 -0.05 -0.04 2.02 2.02 1vi5A1 PRO 123 HG2 0.01 -0.09 0.03 -0.04 2.03 1.94 1vi5A1 PRO 123 HG3 0.01 0.19 -0.02 -0.04 2.03 2.16 1vi5A1 PRO 123 HD2 0.01 0.08 0.24 -0.04 3.68 3.98 1vi5A1 PRO 123 HD3 0.02 0.30 -0.04 -0.04 3.65 3.88 1vi5A1 ALA 124 H 0.01 -0.01 -0.48 -0.55 8.40 7.37 1vi5A1 ALA 124 HA 0.00 0.22 0.72 -0.75 4.34 4.53 1vi5A1 ALA 124 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1vi5A1 ILE 125 H 0.01 0.02 0.02 -0.55 8.25 7.75 1vi5A1 ILE 125 HA 0.01 0.15 0.51 -0.75 4.18 4.09 1vi5A1 ILE 125 HB 0.01 -0.04 0.17 -0.04 1.89 2.00 1vi5A1 ILE 125 HG12 0.01 0.07 0.05 -0.04 1.49 1.59 1vi5A1 ILE 125 HG13 0.02 -0.05 0.05 -0.04 1.21 1.18 1vi5A1 ILE 125 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.83 1vi5A1 ILE 125 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 1vi5A1 ASP 126 H -0.02 0.69 -0.01 -0.55 8.40 8.52 1vi5A1 ASP 126 HA -0.06 0.16 0.76 -0.75 4.63 4.75 1vi5A1 ASP 126 HB2 -0.05 0.10 0.08 -0.04 2.71 2.79 1vi5A1 ASP 126 HB3 -0.12 0.03 0.13 -0.04 2.70 2.70 1vi5A1 LYS 127 H -0.03 0.38 -0.78 -0.55 8.42 7.44 1vi5A1 LYS 127 HA -0.05 0.10 0.34 -0.75 4.32 3.96 1vi5A1 LYS 127 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.85 1vi5A1 LYS 127 HB3 -0.01 0.22 0.16 -0.04 1.79 2.11 1vi5A1 LYS 127 HG2 -0.01 0.00 0.05 -0.04 1.46 1.46 1vi5A1 LYS 127 HG3 -0.01 -0.05 -0.17 -0.04 1.46 1.20 1vi5A1 LYS 127 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 1vi5A1 LYS 127 HD3 0.00 0.10 0.10 -0.04 1.68 1.84 1vi5A1 LYS 127 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 1vi5A1 LYS 127 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1vi5A1 GLN 128 H -0.06 0.16 -0.18 -0.55 8.47 7.85 1vi5A1 GLN 128 HA -0.01 0.10 0.43 -0.75 4.36 4.13 1vi5A1 GLN 128 HB2 0.04 0.04 0.09 -0.04 2.15 2.28 1vi5A1 GLN 128 HB3 0.01 -0.02 0.02 -0.04 2.02 2.00 1vi5A1 GLN 128 HG2 0.22 0.11 -0.07 -0.04 2.40 2.62 1vi5A1 GLN 128 HG3 0.27 -0.03 -0.26 -0.04 2.39 2.34 1vi5A1 GLN 128 HE21 0.08 0.07 0.02 -0.04 6.97 7.10 1vi5A1 GLN 128 HE22 0.17 -0.09 0.01 -0.04 7.69 7.73 1vi5A1 ALA 129 H -0.39 0.13 -0.34 -0.55 8.40 7.26 1vi5A1 ALA 129 HA -0.80 0.06 0.35 -0.75 4.34 3.19 1vi5A1 ALA 129 HB3 -0.77 0.05 -0.02 -0.04 1.41 0.63 1vi5A1 VAL 130 H -0.16 0.30 -0.14 -0.55 8.24 7.70 1vi5A1 VAL 130 HA -0.06 0.11 0.34 -0.75 4.13 3.77 1vi5A1 VAL 130 HB -0.05 0.06 0.11 -0.04 2.12 2.20 1vi5A1 VAL 130 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.78 1vi5A1 VAL 130 HG23 -0.05 0.04 -0.07 -0.04 0.95 0.84 1vi5A1 SER 131 H -0.05 0.59 -0.20 -0.55 8.46 8.25 1vi5A1 SER 131 HA -0.00 0.03 0.40 -0.75 4.49 4.16 1vi5A1 SER 131 HB2 -0.00 0.08 0.18 -0.04 3.95 4.16 1vi5A1 SER 131 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 1vi5A1 GLU 132 H -0.01 0.46 -0.12 -0.55 8.60 8.39 1vi5A1 GLU 132 HA 0.05 0.03 0.43 -0.75 4.29 4.05 1vi5A1 GLU 132 HB2 0.09 0.10 0.10 -0.04 2.09 2.34 1vi5A1 GLU 132 HB3 0.12 0.00 -0.10 -0.04 1.99 1.97 1vi5A1 GLU 132 HG2 0.10 0.04 0.00 -0.04 2.34 2.43 1vi5A1 GLU 132 HG3 0.10 0.10 0.07 -0.04 2.34 2.57 1vi5A1 ALA 133 H -0.01 0.49 -0.28 -0.55 8.40 8.05 1vi5A1 ALA 133 HA 0.03 0.04 0.35 -0.75 4.34 4.01 1vi5A1 ALA 133 HB3 -0.00 0.06 0.02 -0.04 1.41 1.45 1vi5A1 THR 134 H 0.01 0.40 -0.28 -0.55 8.28 7.86 1vi5A1 THR 134 HA 0.02 0.08 0.39 -0.75 4.39 4.13 1vi5A1 THR 134 HB 0.01 0.10 0.18 -0.04 4.32 4.58 1vi5A1 THR 134 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1vi5A1 ALA 135 H 0.03 0.48 -0.05 -0.55 8.40 8.32 1vi5A1 ALA 135 HA 0.03 -0.03 0.36 -0.75 4.34 3.94 1vi5A1 ALA 135 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 1vi5A1 VAL 136 H 0.04 0.38 -0.37 -0.55 8.24 7.74 1vi5A1 VAL 136 HA 0.05 0.05 0.61 -0.75 4.13 4.09 1vi5A1 VAL 136 HB 0.05 0.05 0.09 -0.04 2.12 2.27 1vi5A1 VAL 136 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.92 1vi5A1 VAL 136 HG23 0.08 0.01 0.02 -0.04 0.95 1.02 1vi5A1 GLY 137 H 0.03 0.29 -0.23 -0.55 8.43 7.97 1vi5A1 GLY 137 HA2 0.03 -0.02 0.29 -0.51 4.01 3.81 1vi5A1 GLY 137 HA3 0.03 0.06 0.66 -0.51 4.01 4.25 1vi5A1 ILE 138 H 0.04 0.39 0.03 -0.55 8.25 8.15 1vi5A1 ILE 138 HA 0.05 0.16 0.53 -0.75 4.18 4.17 1vi5A1 ILE 138 HB 0.03 -0.11 0.08 -0.04 1.89 1.85 1vi5A1 ILE 138 HG12 0.04 0.08 -0.07 -0.04 1.49 1.49 1vi5A1 ILE 138 HG13 0.04 -0.06 -0.16 -0.04 1.21 0.98 1vi5A1 ILE 138 HG23 0.02 0.08 -0.44 -0.04 0.93 0.55 1vi5A1 ILE 138 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.75 1vi5A1 PRO 139 HA 0.05 -0.00 0.37 -0.51 4.44 4.35 1vi5A1 PRO 139 HB2 0.22 -0.04 -0.02 -0.04 2.28 2.40 1vi5A1 PRO 139 HB3 0.12 -0.03 0.06 -0.04 2.02 2.13 1vi5A1 PRO 139 HG2 0.28 0.05 0.13 -0.04 2.03 2.45 1vi5A1 PRO 139 HG3 0.14 0.03 0.13 -0.04 2.03 2.29 1vi5A1 PRO 139 HD2 0.08 0.28 0.33 -0.04 3.68 4.32 1vi5A1 PRO 139 HD3 0.09 0.19 0.34 -0.04 3.65 4.24 1vi5A1 VAL 140 H 0.02 0.07 0.20 -0.55 8.24 7.98 1vi5A1 VAL 140 HA 0.05 0.40 1.17 -0.75 4.13 5.00 1vi5A1 VAL 140 HB 0.01 -0.02 0.27 -0.04 2.12 2.34 1vi5A1 VAL 140 HG13 0.03 -0.06 -0.30 -0.04 0.97 0.60 1vi5A1 VAL 140 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 1vi5A1 VAL 141 H 0.09 0.88 0.44 -0.55 8.24 9.10 1vi5A1 VAL 141 HA -0.04 0.14 0.91 -0.75 4.13 4.39 1vi5A1 VAL 141 HB -0.13 -0.04 0.12 -0.04 2.12 2.03 1vi5A1 VAL 141 HG13 -0.51 0.00 -0.13 -0.04 0.97 0.30 1vi5A1 VAL 141 HG23 0.09 0.02 -0.14 -0.04 0.95 0.88 1vi5A1 ALA 142 H -0.00 0.64 0.25 -0.55 8.40 8.74 1vi5A1 ALA 142 HA 0.22 0.33 0.87 -0.75 4.34 5.01 1vi5A1 ALA 142 HB3 0.04 -0.02 -0.23 -0.04 1.41 1.16 1vi5A1 LEU 143 H 0.14 0.43 0.13 -0.55 8.37 8.53 1vi5A1 LEU 143 HA 0.01 0.18 0.62 -0.75 4.35 4.40 1vi5A1 LEU 143 HB2 0.04 0.19 0.27 -0.04 1.64 2.10 1vi5A1 LEU 143 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1vi5A1 LEU 143 HG 0.06 0.05 0.02 -0.04 1.64 1.73 1vi5A1 LEU 143 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.73 1vi5A1 LEU 143 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.73 1vi5A1 CYS 144 H -0.06 0.62 0.21 -0.55 8.50 8.72 1vi5A1 CYS 144 HA 0.00 0.05 1.01 -0.75 4.58 4.89 1vi5A1 CYS 144 HB2 -0.08 -0.02 -0.12 -0.04 2.97 2.71 1vi5A1 CYS 144 HB3 -0.00 0.06 -0.18 -0.04 2.97 2.80 1vi5A1 ASP 145 H 0.01 0.02 0.18 -0.55 8.40 8.07 1vi5A1 ASP 145 HA 0.01 0.36 0.75 -0.75 4.63 5.00 1vi5A1 ASP 145 HB2 0.03 0.02 0.15 -0.04 2.71 2.87 1vi5A1 ASP 145 HB3 0.03 -0.16 0.06 -0.04 2.70 2.59 1vi5A1 SER 146 H 0.05 0.13 0.14 -0.55 8.46 8.23 1vi5A1 SER 146 HA 0.02 0.14 0.33 -0.75 4.49 4.23 1vi5A1 SER 146 HB2 -0.01 0.15 0.16 -0.04 3.95 4.20 1vi5A1 SER 146 HB3 0.07 0.01 0.12 -0.04 3.93 4.10 1vi5A1 ASN 147 H 0.04 -0.09 -0.33 -0.55 8.53 7.60 1vi5A1 ASN 147 HA 0.02 0.14 0.42 -0.75 4.76 4.59 1vi5A1 ASN 147 HB2 0.03 0.02 0.03 -0.04 2.88 2.93 1vi5A1 ASN 147 HB3 0.05 -0.04 0.02 -0.04 2.79 2.77 1vi5A1 ASN 147 HD21 0.03 -0.04 -0.08 -0.04 7.03 6.90 1vi5A1 ASN 147 HD22 0.02 0.03 -0.13 -0.04 7.74 7.62 1vi5A1 ASN 148 H 0.02 0.47 -0.24 -0.55 8.53 8.23 1vi5A1 ASN 148 HA 0.01 0.05 0.69 -0.75 4.76 4.76 1vi5A1 ASN 148 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 1vi5A1 ASN 148 HB3 0.01 0.17 -0.01 -0.04 2.79 2.93 1vi5A1 ASN 148 HD21 0.02 -0.12 0.02 -0.04 7.03 6.91 1vi5A1 ASN 148 HD22 0.01 0.10 0.03 -0.04 7.74 7.84 1vi5A1 SER 149 H 0.01 0.10 0.17 -0.55 8.46 8.19 1vi5A1 SER 149 HA 0.02 0.14 0.72 -0.75 4.49 4.61 1vi5A1 SER 149 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 1vi5A1 SER 149 HB3 0.01 0.06 0.05 -0.04 3.93 4.00 1vi5A1 SER 150 H 0.03 0.18 0.03 -0.55 8.46 8.15 1vi5A1 SER 150 HA 0.02 0.15 0.62 -0.75 4.49 4.52 1vi5A1 SER 150 HB2 0.03 0.10 0.11 -0.04 3.95 4.15 1vi5A1 SER 150 HB3 0.06 0.01 -0.04 -0.04 3.93 3.92 1vi5A1 ALA 151 H 0.01 0.05 -0.73 -0.55 8.40 7.18 1vi5A1 ALA 151 HA 0.01 0.05 0.22 -0.75 4.34 3.86 1vi5A1 ALA 151 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 1vi5A1 ASP 152 H 0.00 0.06 -0.08 -0.55 8.40 7.84 1vi5A1 ASP 152 HA 0.00 0.31 0.81 -0.75 4.63 4.99 1vi5A1 ASP 152 HB2 -0.00 -0.07 0.06 -0.04 2.71 2.66 1vi5A1 ASP 152 HB3 0.00 0.09 0.14 -0.04 2.70 2.89 1vi5A1 VAL 153 H 0.00 0.53 -0.75 -0.55 8.24 7.48 1vi5A1 VAL 153 HA 0.00 0.10 0.62 -0.75 4.13 4.11 1vi5A1 VAL 153 HB 0.01 0.08 -0.10 -0.04 2.12 2.06 1vi5A1 VAL 153 HG13 -0.00 -0.02 -0.32 -0.04 0.97 0.58 1vi5A1 VAL 153 HG23 0.01 -0.04 -0.32 -0.04 0.95 0.55 1vi5A1 ASP 154 H -0.01 0.49 0.31 -0.55 8.40 8.64 1vi5A1 ASP 154 HA -0.03 0.20 0.86 -0.75 4.63 4.90 1vi5A1 ASP 154 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.74 1vi5A1 ASP 154 HB3 -0.06 0.02 0.06 -0.04 2.70 2.68 1vi5A1 LEU 155 H -0.05 0.37 0.18 -0.55 8.37 8.32 1vi5A1 LEU 155 HA -0.10 0.17 0.81 -0.75 4.35 4.48 1vi5A1 LEU 155 HB2 -0.28 0.09 -0.13 -0.04 1.64 1.28 1vi5A1 LEU 155 HB3 -0.14 -0.05 0.11 -0.04 1.64 1.51 1vi5A1 LEU 155 HG -0.14 -0.08 -0.23 -0.04 1.64 1.15 1vi5A1 LEU 155 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.73 1vi5A1 LEU 155 HD23 -0.18 0.00 -0.10 -0.04 0.89 0.57 1vi5A1 VAL 156 H -0.04 0.21 0.01 -0.55 8.24 7.86 1vi5A1 VAL 156 HA -0.06 0.19 0.78 -0.75 4.13 4.29 1vi5A1 VAL 156 HB -0.01 0.01 0.07 -0.04 2.12 2.15 1vi5A1 VAL 156 HG13 -0.18 -0.01 -0.29 -0.04 0.97 0.45 1vi5A1 VAL 156 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 1vi5A1 ILE 157 H -0.10 0.64 0.21 -0.55 8.25 8.45 1vi5A1 ILE 157 HA -0.18 0.18 0.78 -0.75 4.18 4.21 1vi5A1 ILE 157 HB -0.06 -0.06 0.03 -0.04 1.89 1.77 1vi5A1 ILE 157 HG12 -0.12 0.05 -0.25 -0.04 1.49 1.13 1vi5A1 ILE 157 HG13 -0.14 0.01 -0.36 -0.04 1.21 0.68 1vi5A1 ILE 157 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.61 1vi5A1 ILE 157 HD13 -0.21 -0.01 -0.17 -0.04 0.88 0.45 1vi5A1 PRO 158 HA -0.25 0.25 0.54 -0.51 4.44 4.47 1vi5A1 PRO 158 HB2 -0.32 -0.04 -0.01 -0.04 2.28 1.88 1vi5A1 PRO 158 HB3 -1.36 0.03 -0.01 -0.04 2.02 0.63 1vi5A1 PRO 158 HG2 -0.27 -0.07 0.05 -0.04 2.03 1.70 1vi5A1 PRO 158 HG3 -0.64 0.04 -0.08 -0.04 2.03 1.30 1vi5A1 PRO 158 HD2 -0.27 0.08 0.18 -0.04 3.68 3.63 1vi5A1 PRO 158 HD3 -0.61 0.32 -0.04 -0.04 3.65 3.28 1vi5A1 THR 159 H -0.07 0.71 0.33 -0.55 8.28 8.71 1vi5A1 THR 159 HA -0.01 0.11 0.44 -0.75 4.39 4.17 1vi5A1 THR 159 HB -0.04 0.11 -0.34 -0.04 4.32 4.01 1vi5A1 THR 159 HG23 -0.01 0.03 -0.38 -0.04 1.22 0.82 1vi5A1 ASN 160 H 0.04 0.42 0.22 -0.55 8.53 8.67 1vi5A1 ASN 160 HA 0.04 -0.05 0.59 -0.75 4.76 4.58 1vi5A1 ASN 160 HB2 0.04 0.34 0.08 -0.04 2.88 3.30 1vi5A1 ASN 160 HB3 0.06 -0.03 0.24 -0.04 2.79 3.02 1vi5A1 ASN 160 HD21 0.03 -0.17 0.12 -0.04 7.03 6.96 1vi5A1 ASN 160 HD22 0.04 0.42 0.19 -0.04 7.74 8.35 1vi5A1 ASN 161 H 0.04 0.10 0.10 -0.55 8.53 8.23 1vi5A1 ASN 161 HA 0.07 0.25 0.77 -0.75 4.76 5.10 1vi5A1 ASN 161 HB2 0.06 0.09 0.19 -0.04 2.88 3.18 1vi5A1 ASN 161 HB3 0.04 0.08 -0.17 -0.04 2.79 2.70 1vi5A1 ASN 161 HD21 0.03 -0.26 0.12 -0.04 7.03 6.87 1vi5A1 ASN 161 HD22 0.03 0.49 -0.05 -0.04 7.74 8.16 1vi5A1 LYS 162 H 0.06 -0.05 -0.17 -0.55 8.42 7.71 1vi5A1 LYS 162 HA 0.10 0.20 0.88 -0.75 4.32 4.75 1vi5A1 LYS 162 HB2 0.06 0.02 0.06 -0.04 1.87 1.97 1vi5A1 LYS 162 HB3 0.08 0.02 0.02 -0.04 1.79 1.87 1vi5A1 LYS 162 HG2 0.06 0.05 -0.06 -0.04 1.46 1.47 1vi5A1 LYS 162 HG3 0.05 -0.14 -0.31 -0.04 1.46 1.03 1vi5A1 LYS 162 HD2 0.04 0.02 -0.02 -0.04 1.69 1.70 1vi5A1 LYS 162 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 1vi5A1 LYS 162 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 1vi5A1 LYS 162 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1vi5A1 GLY 163 H 0.06 -0.02 0.02 -0.55 8.43 7.95 1vi5A1 GLY 163 HA2 -0.00 0.09 0.46 -0.51 4.01 4.05 1vi5A1 GLY 163 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 1vi5A1 ARG 164 H -0.30 0.18 0.23 -0.55 8.46 8.02 1vi5A1 ARG 164 HA -0.31 0.14 0.46 -0.75 4.34 3.87 1vi5A1 ARG 164 HB2 -1.51 0.03 0.18 -0.04 1.90 0.56 1vi5A1 ARG 164 HB3 -0.42 -0.04 0.20 -0.04 1.80 1.50 1vi5A1 ARG 164 HG2 -0.19 0.01 -0.18 -0.04 1.67 1.27 1vi5A1 ARG 164 HG3 -0.29 -0.03 0.09 -0.04 1.67 1.41 1vi5A1 ARG 164 HD2 -0.35 -0.02 -0.01 -0.04 3.22 2.80 1vi5A1 ARG 164 HD3 -0.24 -0.04 0.02 -0.04 3.22 2.91 1vi5A1 ARG 165 H -0.10 0.09 -0.04 -0.55 8.46 7.86 1vi5A1 ARG 165 HA -0.03 0.12 0.55 -0.75 4.34 4.23 1vi5A1 ARG 165 HB2 -0.06 -0.00 0.10 -0.04 1.90 1.90 1vi5A1 ARG 165 HB3 -0.03 0.13 0.14 -0.04 1.80 2.00 1vi5A1 ARG 165 HG2 -0.02 0.10 0.07 -0.04 1.67 1.78 1vi5A1 ARG 165 HG3 -0.02 -0.07 -0.00 -0.04 1.67 1.54 1vi5A1 ARG 165 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 1vi5A1 ARG 165 HD3 -0.06 0.02 0.01 -0.04 3.22 3.15 1vi5A1 ALA 166 H 0.01 -0.05 -0.37 -0.55 8.40 7.45 1vi5A1 ALA 166 HA 0.08 0.01 0.30 -0.75 4.34 3.98 1vi5A1 ALA 166 HB3 0.06 0.04 -0.04 -0.04 1.41 1.44 1vi5A1 LEU 167 H 0.08 0.61 -0.15 -0.55 8.37 8.36 1vi5A1 LEU 167 HA 0.21 0.04 0.34 -0.75 4.35 4.19 1vi5A1 LEU 167 HB2 0.13 0.10 0.04 -0.04 1.64 1.87 1vi5A1 LEU 167 HB3 0.27 0.02 -0.05 -0.04 1.64 1.84 1vi5A1 LEU 167 HG 0.12 0.08 -0.28 -0.04 1.64 1.52 1vi5A1 LEU 167 HD13 0.16 -0.00 -0.41 -0.04 0.93 0.63 1vi5A1 LEU 167 HD23 0.18 0.01 -0.11 -0.04 0.89 0.93 1vi5A1 ALA 168 H 0.11 0.33 -0.28 -0.55 8.40 8.01 1vi5A1 ALA 168 HA 0.29 0.11 0.22 -0.75 4.34 4.20 1vi5A1 ALA 168 HB3 0.07 0.04 0.02 -0.04 1.41 1.50 1vi5A1 ILE 169 H 0.08 0.55 -0.13 -0.55 8.25 8.21 1vi5A1 ILE 169 HA 0.12 -0.01 0.34 -0.75 4.18 3.88 1vi5A1 ILE 169 HB -0.00 0.03 0.10 -0.04 1.89 1.98 1vi5A1 ILE 169 HG12 0.12 -0.01 -0.11 -0.04 1.49 1.44 1vi5A1 ILE 169 HG13 0.05 -0.04 0.03 -0.04 1.21 1.22 1vi5A1 ILE 169 HG23 0.14 0.04 -0.06 -0.04 0.93 1.02 1vi5A1 ILE 169 HD13 -0.11 -0.02 -0.15 -0.04 0.88 0.56 1vi5A1 VAL 170 H 0.17 0.48 -0.31 -0.55 8.24 8.03 1vi5A1 VAL 170 HA 0.15 0.01 0.53 -0.75 4.13 4.07 1vi5A1 VAL 170 HB 0.05 0.12 0.13 -0.04 2.12 2.38 1vi5A1 VAL 170 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 1vi5A1 VAL 170 HG23 0.11 -0.00 -0.03 -0.04 0.95 0.98 1vi5A1 TYR 171 H 0.33 0.71 0.05 -0.55 8.29 8.83 1vi5A1 TYR 171 HA 0.24 0.02 0.41 -0.75 4.56 4.48 1vi5A1 TYR 171 HB2 0.32 0.09 0.07 -0.04 3.06 3.50 1vi5A1 TYR 171 HB3 0.48 0.15 -0.04 -0.04 2.98 3.53 1vi5A1 TYR 171 HD2 -0.02 0.11 -0.04 -0.04 7.15 7.15 1vi5A1 TYR 171 HE2 -0.42 -0.04 -0.07 -0.04 6.85 6.29 1vi5A1 TRP 172 H 0.25 0.47 -0.31 -0.55 7.97 7.84 1vi5A1 TRP 172 HA -1.19 0.07 0.38 -0.75 4.62 3.13 1vi5A1 TRP 172 HB2 -0.59 0.09 0.02 -0.04 3.23 2.70 1vi5A1 TRP 172 HB3 -0.19 0.00 0.09 -0.04 3.23 3.10 1vi5A1 TRP 172 HD1 -0.49 0.04 -0.23 -0.04 7.22 6.49 1vi5A1 TRP 172 HE1 0.22 0.40 -0.60 -0.04 10.20 10.17 1vi5A1 TRP 172 HE3 -0.08 0.12 -0.07 -0.04 7.59 7.52 1vi5A1 TRP 172 HZ2 0.15 0.11 -0.03 -0.04 7.44 7.63 1vi5A1 TRP 172 HZ3 -0.08 -0.03 -0.08 -0.04 7.13 6.90 1vi5A1 TRP 172 HH2 0.00 0.01 -0.04 -0.04 7.19 7.12 1vi5A1 LEU 173 H 0.19 0.53 -0.15 -0.55 8.37 8.39 1vi5A1 LEU 173 HA -0.53 0.01 0.39 -0.75 4.35 3.47 1vi5A1 LEU 173 HB2 0.09 0.12 0.18 -0.04 1.64 1.99 1vi5A1 LEU 173 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.47 1vi5A1 LEU 173 HG 0.37 0.08 0.06 -0.04 1.64 2.10 1vi5A1 LEU 173 HD13 0.10 -0.04 -0.06 -0.04 0.93 0.89 1vi5A1 LEU 173 HD23 -0.05 -0.03 -0.08 -0.04 0.89 0.70 1vi5A1 LEU 174 H 0.07 0.55 -0.20 -0.55 8.37 8.25 1vi5A1 LEU 174 HA 0.04 0.02 0.39 -0.75 4.35 4.04 1vi5A1 LEU 174 HB2 0.34 0.11 0.13 -0.04 1.64 2.17 1vi5A1 LEU 174 HB3 0.50 0.02 -0.08 -0.04 1.64 2.03 1vi5A1 LEU 174 HG 0.04 0.04 0.02 -0.04 1.64 1.70 1vi5A1 LEU 174 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.70 1vi5A1 LEU 174 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1vi5A1 ALA 175 H 0.20 0.54 -0.17 -0.55 8.40 8.42 1vi5A1 ALA 175 HA -0.29 0.04 0.37 -0.75 4.34 3.72 1vi5A1 ALA 175 HB3 0.15 0.02 0.13 -0.04 1.41 1.67 1vi5A1 ARG 176 H -0.61 0.60 -0.23 -0.55 8.46 7.67 1vi5A1 ARG 176 HA -2.01 0.00 0.39 -0.75 4.34 1.97 1vi5A1 ARG 176 HB2 -1.62 0.07 0.06 -0.04 1.90 0.37 1vi5A1 ARG 176 HB3 -0.89 0.04 0.13 -0.04 1.80 1.03 1vi5A1 ARG 176 HG2 -0.66 -0.02 -0.16 -0.04 1.67 0.79 1vi5A1 ARG 176 HG3 -1.12 -0.02 -0.00 -0.04 1.67 0.49 1vi5A1 ARG 176 HD2 -0.33 -0.02 -0.04 -0.04 3.22 2.79 1vi5A1 ARG 176 HD3 -1.35 -0.04 -0.07 -0.04 3.22 1.72 1vi5A1 GLU 177 H -0.34 0.66 -0.11 -0.55 8.60 8.27 1vi5A1 GLU 177 HA -0.23 0.01 0.49 -0.75 4.29 3.81 1vi5A1 GLU 177 HB2 -0.11 0.14 0.12 -0.04 2.09 2.19 1vi5A1 GLU 177 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.83 1vi5A1 GLU 177 HG2 -0.20 0.09 0.05 -0.04 2.34 2.24 1vi5A1 GLU 177 HG3 -0.08 -0.07 -0.02 -0.04 2.34 2.12 1vi5A1 ILE 178 H -0.18 0.45 -0.25 -0.55 8.25 7.71 1vi5A1 ILE 178 HA -0.07 0.07 0.48 -0.75 4.18 3.91 1vi5A1 ILE 178 HB -0.15 0.08 0.11 -0.04 1.89 1.89 1vi5A1 ILE 178 HG12 0.00 0.11 0.01 -0.04 1.49 1.57 1vi5A1 ILE 178 HG13 -0.02 0.11 0.07 -0.04 1.21 1.34 1vi5A1 ILE 178 HG23 -0.06 0.00 -0.12 -0.04 0.93 0.71 1vi5A1 ILE 178 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.73 1vi5A1 ALA 179 H -0.23 0.49 -0.13 -0.55 8.40 7.98 1vi5A1 ALA 179 HA -0.04 0.05 0.40 -0.75 4.34 3.99 1vi5A1 ALA 179 HB3 -0.07 0.05 0.01 -0.04 1.41 1.35 1vi5A1 LYS 180 H -0.20 0.43 -0.25 -0.55 8.42 7.84 1vi5A1 LYS 180 HA -0.07 0.04 0.44 -0.75 4.32 3.98 1vi5A1 LYS 180 HB2 -0.16 -0.00 0.10 -0.04 1.87 1.76 1vi5A1 LYS 180 HB3 -0.15 0.07 0.14 -0.04 1.79 1.82 1vi5A1 LYS 180 HG2 -0.07 0.04 -0.26 -0.04 1.46 1.12 1vi5A1 LYS 180 HG3 -0.06 -0.05 0.04 -0.04 1.46 1.35 1vi5A1 LYS 180 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 1vi5A1 LYS 180 HD3 -0.10 0.00 -0.01 -0.04 1.68 1.52 1vi5A1 LYS 180 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 1vi5A1 LYS 180 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1vi5A1 ILE 181 H -0.08 0.39 -0.34 -0.55 8.25 7.67 1vi5A1 ILE 181 HA -0.04 -0.02 0.45 -0.75 4.18 3.82 1vi5A1 ILE 181 HB -0.04 0.17 0.18 -0.04 1.89 2.15 1vi5A1 ILE 181 HG12 -0.04 -0.11 0.04 -0.04 1.49 1.34 1vi5A1 ILE 181 HG13 -0.06 0.30 0.14 -0.04 1.21 1.55 1vi5A1 ILE 181 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1vi5A1 ILE 181 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 1vi5A1 ARG 182 H -0.04 0.45 -0.18 -0.55 8.46 8.13 1vi5A1 ARG 182 HA -0.02 0.06 0.47 -0.75 4.34 4.10 1vi5A1 ARG 182 HB2 -0.02 -0.00 0.14 -0.04 1.90 1.98 1vi5A1 ARG 182 HB3 -0.01 -0.07 0.08 -0.04 1.80 1.76 1vi5A1 ARG 182 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.65 1vi5A1 ARG 182 HG3 -0.03 0.23 0.10 -0.04 1.67 1.94 1vi5A1 ARG 182 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1vi5A1 ARG 182 HD3 -0.00 -0.07 0.04 -0.04 3.22 3.14 1vi5A1 GLY 183 H -0.03 0.26 -0.51 -0.55 8.43 7.61 1vi5A1 GLY 183 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.75 1vi5A1 GLY 183 HA3 -0.01 0.02 0.54 -0.51 4.01 4.05 1vi5A1 GLN 184 H -0.01 0.55 -0.02 -0.55 8.47 8.45 1vi5A1 GLN 184 HA 0.02 0.04 0.60 -0.75 4.36 4.27 1vi5A1 GLN 184 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 1vi5A1 GLN 184 HB3 0.03 -0.05 0.13 -0.04 2.02 2.08 1vi5A1 GLN 184 HG2 0.08 0.09 -0.14 -0.04 2.40 2.39 1vi5A1 GLN 184 HG3 0.04 -0.07 0.05 -0.04 2.39 2.37 1vi5A1 GLN 184 HE21 0.07 0.55 0.10 -0.04 6.97 7.65 1vi5A1 GLN 184 HE22 0.14 -0.07 -0.02 -0.04 7.69 7.70 1vi5A1 ASP 185 H 0.04 0.10 0.13 -0.55 8.40 8.13 1vi5A1 ASP 185 HA 0.06 0.03 0.40 -0.75 4.63 4.36 1vi5A1 ASP 185 HB2 0.02 0.03 0.10 -0.04 2.71 2.82 1vi5A1 ASP 185 HB3 0.03 -0.00 0.14 -0.04 2.70 2.83 1vi5A1 PHE 186 H 0.15 0.20 0.13 -0.55 8.34 8.27 1vi5A1 PHE 186 HA 0.06 0.09 0.83 -0.75 4.62 4.84 1vi5A1 PHE 186 HB2 0.00 0.14 -0.20 -0.04 3.15 3.05 1vi5A1 PHE 186 HB3 -0.02 0.01 0.11 -0.04 3.06 3.12 1vi5A1 PHE 186 HD2 0.04 0.06 -0.12 -0.04 7.28 7.21 1vi5A1 PHE 186 HE2 -0.12 0.04 -0.13 -0.04 7.38 7.12 1vi5A1 PHE 186 HZ -0.58 0.03 -0.08 -0.04 7.32 6.65 1vi5A1 THR 187 H -0.47 0.16 0.06 -0.55 8.28 7.48 1vi5A1 THR 187 HA -0.03 0.28 1.00 -0.75 4.39 4.88 1vi5A1 THR 187 HB -0.13 -0.02 0.13 -0.04 4.32 4.27 1vi5A1 THR 187 HG23 -0.07 0.01 -0.21 -0.04 1.22 0.90 1vi5A1 TYR 188 H -0.77 0.09 -0.04 -0.55 8.29 7.02 1vi5A1 TYR 188 HA 0.02 0.11 0.67 -0.75 4.56 4.59 1vi5A1 TYR 188 HB2 -0.12 0.04 -0.01 -0.04 3.06 2.93 1vi5A1 TYR 188 HB3 0.33 0.04 0.02 -0.04 2.98 3.33 1vi5A1 TYR 188 HD2 -0.45 -0.01 -0.01 -0.04 7.15 6.64 1vi5A1 TYR 188 HE2 -0.06 0.05 -0.04 -0.04 6.85 6.76 1vi5A1 SER 189 H 0.24 0.07 0.15 -0.55 8.46 8.38 1vi5A1 SER 189 HA 0.10 0.27 0.77 -0.75 4.49 4.88 1vi5A1 SER 189 HB2 -0.10 -0.02 0.14 -0.04 3.95 3.94 1vi5A1 SER 189 HB3 0.03 0.14 0.04 -0.04 3.93 4.11 1vi5A1 ILE 190 H -0.68 0.18 0.12 -0.55 8.25 7.32 1vi5A1 ILE 190 HA -0.98 0.18 0.35 -0.75 4.18 2.98 1vi5A1 ILE 190 HB -0.46 -0.03 0.10 -0.04 1.89 1.46 1vi5A1 ILE 190 HG12 -1.47 0.07 -0.03 -0.04 1.49 0.01 1vi5A1 ILE 190 HG13 -1.78 -0.01 0.03 -0.04 1.21 -0.58 1vi5A1 ILE 190 HG23 -0.22 0.01 -0.17 -0.04 0.93 0.51 1vi5A1 ILE 190 HD13 -0.44 0.01 -0.02 -0.04 0.88 0.39 1vi5A1 GLU 191 H -0.17 0.07 -0.11 -0.55 8.60 7.84 1vi5A1 GLU 191 HA -0.05 0.07 0.31 -0.75 4.29 3.87 1vi5A1 GLU 191 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.99 1vi5A1 GLU 191 HB3 -0.03 0.08 -0.02 -0.04 1.99 1.98 1vi5A1 GLU 191 HG2 -0.05 0.05 0.00 -0.04 2.34 2.29 1vi5A1 GLU 191 HG3 -0.07 0.03 0.01 -0.04 2.34 2.28 1vi5A1 ASP 192 H 0.07 0.07 -0.65 -0.55 8.40 7.34 1vi5A1 ASP 192 HA 0.09 0.08 0.36 -0.75 4.63 4.40 1vi5A1 ASP 192 HB2 0.39 0.20 0.05 -0.04 2.71 3.31 1vi5A1 ASP 192 HB3 0.25 0.06 0.01 -0.04 2.70 2.98 1vi5A1 PHE 193 H 0.31 0.34 -0.36 -0.55 8.34 8.08 1vi5A1 PHE 193 HA 0.03 0.22 0.63 -0.75 4.62 4.75 1vi5A1 PHE 193 HB2 0.14 0.03 0.04 -0.04 3.15 3.31 1vi5A1 PHE 193 HB3 0.14 -0.08 0.01 -0.04 3.06 3.10 1vi5A1 PHE 193 HD2 0.24 -0.08 -0.15 -0.04 7.28 7.25 1vi5A1 PHE 193 HE2 0.17 0.00 -0.10 -0.04 7.38 7.41 1vi5A1 PHE 193 HZ 0.13 -0.04 -0.04 -0.04 7.32 7.33 1vi5A1 GLU 194 H 0.10 0.19 -0.24 -0.55 8.60 8.10 1vi5A1 GLU 194 HA 0.06 0.01 0.50 -0.75 4.29 4.10 1vi5A1 GLU 194 HB2 0.00 0.12 0.10 -0.04 2.09 2.28 1vi5A1 GLU 194 HB3 -0.02 0.05 -0.08 -0.04 1.99 1.91 1vi5A1 GLU 194 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.26 1vi5A1 GLU 194 HG3 -0.00 0.07 -0.05 -0.04 2.34 2.31 1vi5A1 ALA 195 H 0.03 0.09 0.20 -0.55 8.40 8.17 1vi5A1 ALA 195 HA 0.05 0.01 0.40 -0.75 4.34 4.05 1vi5A1 ALA 195 HB3 0.17 0.01 0.12 -0.04 1.41 1.67 1vi5A1 GLU 196 H 0.06 0.07 0.18 -0.55 8.60 8.37 1vi5A1 GLU 196 HA 0.05 0.13 0.68 -0.75 4.29 4.40 1vi5A1 GLU 196 HB2 0.11 -0.06 0.09 -0.04 2.09 2.19 1vi5A1 GLU 196 HB3 0.24 0.04 0.01 -0.04 1.99 2.24 1vi5A1 GLU 196 HG2 0.09 0.09 -0.01 -0.04 2.34 2.47 1vi5A1 GLU 196 HG3 0.07 0.04 0.03 -0.04 2.34 2.44 1vi5A1 LEU 197 H 0.03 0.16 0.17 -0.55 8.37 8.18 1vi5A1 LEU 197 HA 0.08 0.15 0.82 -0.75 4.35 4.65 1vi5A1 LEU 197 HB2 0.01 -0.06 -0.01 -0.04 1.64 1.54 1vi5A1 LEU 197 HB3 0.04 0.06 0.00 -0.04 1.64 1.70 1vi5A1 LEU 197 HG 0.02 0.08 -0.05 -0.04 1.64 1.66 1vi5A1 LEU 197 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1vi5A1 LEU 197 HD23 0.13 0.01 -0.13 -0.04 0.89 0.86 1vi5A1 GLU 198 H 0.05 0.15 0.14 -0.55 8.60 8.39 1vi5A1 GLU 198 HA 0.08 0.08 0.51 -0.75 4.29 4.20 1vi5A1 GLU 198 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 1vi5A1 GLU 198 HB3 0.03 -0.01 0.17 -0.04 1.99 2.14 1vi5A1 GLU 198 HG2 0.03 0.03 -0.11 -0.04 2.34 2.25 1vi5A1 GLU 198 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1vi5A1 GLY 199 H 0.09 0.20 0.20 -0.55 8.43 8.37 1vi5A1 GLY 199 HA2 0.03 0.00 0.35 -0.51 4.01 3.88 1vi5A1 GLY 199 HA3 0.02 0.14 0.75 -0.51 4.01 4.41 1vi5A1 GLY 200 H 0.01 0.37 -0.28 -0.55 8.43 7.99 1vi5A1 GLY 200 HA2 -0.07 0.11 0.55 -0.51 4.01 4.08 1vi5A1 GLY 200 HA3 -0.11 -0.03 0.33 -0.51 4.01 3.69 1vi5A1 SER 201 H -0.21 0.07 0.15 -0.55 8.46 7.93 1vi5A1 SER 201 HA -0.26 0.17 0.73 -0.75 4.49 4.38 1vi5A1 SER 201 HB2 -0.10 0.05 0.07 -0.04 3.95 3.94 1vi5A1 SER 201 HB3 -0.09 0.02 0.05 -0.04 3.93 3.86 1vi5A1 HIS 202 H -0.05 0.20 0.04 -0.55 8.41 8.05 1vi5A1 HIS 202 HA 0.00 0.24 0.55 -0.75 4.63 4.66 1vi5A1 HIS 202 HB2 0.00 -0.00 -0.00 -0.04 3.26 3.22 1vi5A1 HIS 202 HB3 0.00 0.05 0.02 -0.04 3.20 3.22 1vi5A1 HIS 202 HD2 0.00 -0.01 -0.13 -0.04 6.97 6.79 1vi5A1 HIS 202 HE1 0.01 -0.02 -0.15 -0.04 7.75 7.54