============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 47.097 36.291 12.297 -99.200 -91.000 PHE 25 1.000 37.248 40.876 15.778 -99.200 -91.000 PHE 30 1.000 37.746 47.173 16.368 -99.200 -91.000 PHE 37 1.000 38.985 27.758 4.702 -99.200 -91.000 HIS 48 0.900 50.707 32.578 15.334 -99.200 -91.000 TYR 49 0.840 50.736 28.846 18.248 -99.200 -91.000 PHE 57 1.000 52.258 24.751 25.746 -99.200 -91.000 PHE 58 1.000 56.890 24.653 19.107 -99.200 -91.000 TYR 64 0.840 43.481 21.934 17.289 -99.200 -91.000 HIS 66 0.900 50.116 20.958 8.908 -99.200 -91.000 TRP 75 1.040 39.023 41.544 11.753 -99.200 -91.000 TRP6 75 1.020 36.996 42.284 10.785 -99.200 -91.000 PHE 105 1.000 29.661 31.875 19.586 -99.200 -91.000 HIS 115 0.900 46.868 34.432 17.920 -99.200 -91.000 TRP 130 1.040 49.912 33.887 10.655 -99.200 -91.000 TRP6 130 1.020 48.629 31.914 10.470 -99.200 -91.000 PHE 131 1.000 46.405 38.026 6.003 -99.200 -91.000 HIS 132 0.900 52.777 36.578 0.166 -99.200 -91.000 TYR 139 0.840 37.578 48.337 2.951 -99.200 -91.000 TRP 146 1.040 27.765 58.988 10.095 -99.200 -91.000 TRP6 146 1.020 26.823 60.839 11.226 -99.200 -91.000 TYR 148 0.840 37.507 55.176 14.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxvA1 CYS 4 HA -0.05 -0.09 0.15 -0.75 4.58 3.83 1jxvA1 CYS 4 HB2 -0.05 0.05 -0.01 -0.04 2.97 2.91 1jxvA1 CYS 4 HB3 -0.00 0.02 -0.13 -0.04 2.97 2.82 1jxvA1 GLU 5 H -0.01 -0.00 0.04 -0.55 8.60 8.08 1jxvA1 GLU 5 HA -0.00 0.08 0.50 -0.75 4.29 4.11 1jxvA1 GLU 5 HB2 0.00 -0.01 0.19 -0.04 2.09 2.24 1jxvA1 GLU 5 HB3 0.01 0.14 0.19 -0.04 1.99 2.29 1jxvA1 GLU 5 HG2 -0.00 0.05 -0.11 -0.04 2.34 2.23 1jxvA1 GLU 5 HG3 0.01 0.06 0.14 -0.04 2.34 2.50 1jxvA1 ARG 6 H 0.00 0.16 0.25 -0.55 8.46 8.32 1jxvA1 ARG 6 HA -0.01 0.32 1.12 -0.75 4.34 5.02 1jxvA1 ARG 6 HB2 -0.01 -0.07 0.04 -0.04 1.90 1.82 1jxvA1 ARG 6 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 1jxvA1 ARG 6 HG2 -0.03 0.01 -0.19 -0.04 1.67 1.42 1jxvA1 ARG 6 HG3 -0.02 0.16 -0.46 -0.04 1.67 1.31 1jxvA1 ARG 6 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.05 1jxvA1 ARG 6 HD3 -0.05 -0.04 -0.11 -0.04 3.22 2.98 1jxvA1 THR 7 H 0.01 0.68 0.36 -0.55 8.28 8.78 1jxvA1 THR 7 HA 0.05 0.10 0.78 -0.75 4.39 4.56 1jxvA1 THR 7 HB -0.02 -0.13 -0.28 -0.04 4.32 3.85 1jxvA1 THR 7 HG23 -0.03 0.05 -0.22 -0.04 1.22 0.97 1jxvA1 PHE 8 H 0.18 0.05 0.20 -0.55 8.34 8.21 1jxvA1 PHE 8 HA -0.05 0.37 1.06 -0.75 4.62 5.24 1jxvA1 PHE 8 HB2 0.02 0.03 0.02 -0.04 3.15 3.19 1jxvA1 PHE 8 HB3 0.06 -0.14 0.17 -0.04 3.06 3.11 1jxvA1 PHE 8 HD2 0.12 -0.03 -0.16 -0.04 7.28 7.17 1jxvA1 PHE 8 HE2 -0.43 -0.02 -0.16 -0.04 7.38 6.73 1jxvA1 PHE 8 HZ -2.62 -0.01 -0.12 -0.04 7.32 4.54 1jxvA1 ILE 9 H -0.46 0.58 0.18 -0.55 8.25 8.00 1jxvA1 ILE 9 HA -0.37 0.35 0.99 -0.75 4.18 4.39 1jxvA1 ILE 9 HB -0.21 -0.06 0.01 -0.04 1.89 1.59 1jxvA1 ILE 9 HG12 -0.15 0.04 -0.06 -0.04 1.49 1.28 1jxvA1 ILE 9 HG13 -0.18 0.05 0.03 -0.04 1.21 1.08 1jxvA1 ILE 9 HG23 -0.23 0.02 -0.17 -0.04 0.93 0.51 1jxvA1 ILE 9 HD13 -0.39 -0.03 -0.22 -0.04 0.88 0.20 1jxvA1 ALA 10 H -0.28 0.50 0.24 -0.55 8.40 8.31 1jxvA1 ALA 10 HA -0.39 0.39 1.03 -0.75 4.34 4.62 1jxvA1 ALA 10 HB3 -0.40 -0.01 -0.02 -0.04 1.41 0.94 1jxvA1 ILE 11 H -0.07 0.63 0.26 -0.55 8.25 8.51 1jxvA1 ILE 11 HA 0.02 0.15 1.02 -0.75 4.18 4.62 1jxvA1 ILE 11 HB 0.04 -0.13 0.24 -0.04 1.89 2.00 1jxvA1 ILE 11 HG12 0.02 0.05 -0.03 -0.04 1.49 1.49 1jxvA1 ILE 11 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.11 1jxvA1 ILE 11 HG23 0.04 0.04 -0.10 -0.04 0.93 0.86 1jxvA1 ILE 11 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 1jxvA1 LYS 12 H 0.07 0.53 0.19 -0.55 8.42 8.65 1jxvA1 LYS 12 HA 0.04 0.17 0.38 -0.75 4.32 4.16 1jxvA1 LYS 12 HB2 0.14 -0.14 -0.17 -0.04 1.87 1.66 1jxvA1 LYS 12 HB3 0.16 0.04 0.04 -0.04 1.79 1.99 1jxvA1 LYS 12 HG2 0.15 0.05 -0.14 -0.04 1.46 1.47 1jxvA1 LYS 12 HG3 0.12 0.03 -0.25 -0.04 1.46 1.32 1jxvA1 LYS 12 HD2 0.18 -0.09 -0.38 -0.04 1.69 1.36 1jxvA1 LYS 12 HD3 0.26 -0.00 -0.15 -0.04 1.68 1.75 1jxvA1 LYS 12 HE2 0.30 -0.02 -0.14 -0.04 2.99 3.10 1jxvA1 LYS 12 HE3 0.27 0.03 -0.40 -0.04 2.99 2.85 1jxvA1 PRO 13 HA -0.01 0.30 0.43 -0.51 4.44 4.65 1jxvA1 PRO 13 HB2 -0.24 -0.04 0.04 -0.04 2.28 2.00 1jxvA1 PRO 13 HB3 -0.14 0.03 -0.03 -0.04 2.02 1.85 1jxvA1 PRO 13 HG2 -0.51 0.21 0.10 -0.04 2.03 1.79 1jxvA1 PRO 13 HG3 -0.17 0.27 -0.16 -0.04 2.03 1.94 1jxvA1 PRO 13 HD2 -0.17 0.03 0.15 -0.04 3.68 3.64 1jxvA1 PRO 13 HD3 -0.06 0.15 0.15 -0.04 3.65 3.86 1jxvA1 ASP 14 H 0.20 0.09 -0.25 -0.55 8.40 7.89 1jxvA1 ASP 14 HA 0.11 0.11 0.32 -0.75 4.63 4.43 1jxvA1 ASP 14 HB2 0.10 0.08 0.02 -0.04 2.71 2.87 1jxvA1 ASP 14 HB3 0.21 0.05 0.05 -0.04 2.70 2.97 1jxvA1 GLY 15 H 0.08 0.20 -0.31 -0.55 8.43 7.86 1jxvA1 GLY 15 HA2 0.03 0.10 0.40 -0.51 4.01 4.03 1jxvA1 GLY 15 HA3 0.04 0.13 0.27 -0.51 4.01 3.95 1jxvA1 VAL 16 H 0.06 0.48 -0.20 -0.55 8.24 8.04 1jxvA1 VAL 16 HA 0.05 -0.08 0.56 -0.75 4.13 3.90 1jxvA1 VAL 16 HB 0.09 0.20 0.14 -0.04 2.12 2.51 1jxvA1 VAL 16 HG13 0.18 -0.02 -0.11 -0.04 0.97 0.98 1jxvA1 VAL 16 HG23 0.17 0.02 -0.14 -0.04 0.95 0.96 1jxvA1 GLN 17 H 0.05 0.65 0.02 -0.55 8.47 8.65 1jxvA1 GLN 17 HA 0.04 0.01 0.35 -0.75 4.36 4.01 1jxvA1 GLN 17 HB2 0.06 0.02 0.15 -0.04 2.15 2.33 1jxvA1 GLN 17 HB3 0.04 -0.02 -0.02 -0.04 2.02 1.98 1jxvA1 GLN 17 HG2 0.04 0.06 0.08 -0.04 2.40 2.55 1jxvA1 GLN 17 HG3 0.05 -0.04 -0.02 -0.04 2.39 2.34 1jxvA1 GLN 17 HE21 0.03 -0.03 0.03 -0.04 6.97 6.96 1jxvA1 GLN 17 HE22 0.02 0.03 0.04 -0.04 7.69 7.74 1jxvA1 ARG 18 H 0.03 0.30 -0.49 -0.55 8.46 7.74 1jxvA1 ARG 18 HA 0.01 0.12 0.64 -0.75 4.34 4.36 1jxvA1 ARG 18 HB2 0.01 0.04 0.09 -0.04 1.90 2.00 1jxvA1 ARG 18 HB3 0.01 -0.02 0.15 -0.04 1.80 1.89 1jxvA1 ARG 18 HG2 0.03 -0.05 -0.10 -0.04 1.67 1.51 1jxvA1 ARG 18 HG3 0.04 0.14 0.07 -0.04 1.67 1.89 1jxvA1 ARG 18 HD2 0.03 0.01 0.04 -0.04 3.22 3.27 1jxvA1 ARG 18 HD3 0.04 -0.06 0.01 -0.04 3.22 3.16 1jxvA1 GLY 19 H -0.00 0.46 -0.41 -0.55 8.43 7.94 1jxvA1 GLY 19 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.77 1jxvA1 GLY 19 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 1jxvA1 LEU 20 H -0.05 0.54 0.12 -0.55 8.37 8.43 1jxvA1 LEU 20 HA -0.20 0.18 0.67 -0.75 4.35 4.25 1jxvA1 LEU 20 HB2 -0.10 0.06 0.04 -0.04 1.64 1.59 1jxvA1 LEU 20 HB3 -0.30 -0.08 0.09 -0.04 1.64 1.31 1jxvA1 LEU 20 HG -0.14 0.12 -0.40 -0.04 1.64 1.17 1jxvA1 LEU 20 HD13 -0.07 0.00 -0.05 -0.04 0.93 0.77 1jxvA1 LEU 20 HD23 -0.72 0.01 -0.07 -0.04 0.89 0.07 1jxvA1 VAL 21 H -0.04 0.17 -0.12 -0.55 8.24 7.70 1jxvA1 VAL 21 HA 0.00 0.08 0.24 -0.75 4.13 3.70 1jxvA1 VAL 21 HB -0.04 0.00 0.10 -0.04 2.12 2.14 1jxvA1 VAL 21 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 1jxvA1 VAL 21 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 1jxvA1 GLY 22 H -0.03 0.17 -0.09 -0.55 8.43 7.94 1jxvA1 GLY 22 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 1jxvA1 GLY 22 HA3 -0.00 0.10 0.25 -0.51 4.01 3.84 1jxvA1 GLU 23 H -0.06 0.10 -0.31 -0.55 8.60 7.78 1jxvA1 GLU 23 HA -0.00 0.05 0.44 -0.75 4.29 4.03 1jxvA1 GLU 23 HB2 -0.17 0.01 0.09 -0.04 2.09 1.98 1jxvA1 GLU 23 HB3 -0.26 0.14 0.06 -0.04 1.99 1.89 1jxvA1 GLU 23 HG2 -0.44 0.06 -0.03 -0.04 2.34 1.88 1jxvA1 GLU 23 HG3 0.06 -0.00 -0.12 -0.04 2.34 2.23 1jxvA1 ILE 24 H -0.02 0.55 -0.17 -0.55 8.25 8.05 1jxvA1 ILE 24 HA 0.09 0.06 0.37 -0.75 4.18 3.94 1jxvA1 ILE 24 HB 0.05 0.07 0.13 -0.04 1.89 2.09 1jxvA1 ILE 24 HG12 0.09 -0.03 -0.04 -0.04 1.49 1.46 1jxvA1 ILE 24 HG13 -0.05 0.06 0.01 -0.04 1.21 1.19 1jxvA1 ILE 24 HG23 0.13 -0.02 -0.19 -0.04 0.93 0.81 1jxvA1 ILE 24 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 1jxvA1 ILE 25 H 0.10 0.55 -0.05 -0.55 8.25 8.30 1jxvA1 ILE 25 HA 0.28 0.00 0.33 -0.75 4.18 4.04 1jxvA1 ILE 25 HB 0.14 0.07 0.14 -0.04 1.89 2.20 1jxvA1 ILE 25 HG12 0.36 -0.03 -0.00 -0.04 1.49 1.78 1jxvA1 ILE 25 HG13 0.16 0.05 0.05 -0.04 1.21 1.42 1jxvA1 ILE 25 HG23 0.36 -0.01 -0.09 -0.04 0.93 1.15 1jxvA1 ILE 25 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 1jxvA1 LYS 26 H 0.08 0.54 -0.31 -0.55 8.42 8.17 1jxvA1 LYS 26 HA 0.08 -0.04 0.30 -0.75 4.32 3.90 1jxvA1 LYS 26 HB2 0.05 0.02 0.11 -0.04 1.87 2.01 1jxvA1 LYS 26 HB3 0.04 0.21 0.17 -0.04 1.79 2.16 1jxvA1 LYS 26 HG2 0.01 0.02 -0.16 -0.04 1.46 1.30 1jxvA1 LYS 26 HG3 0.03 -0.07 0.04 -0.04 1.46 1.42 1jxvA1 LYS 26 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.62 1jxvA1 LYS 26 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1jxvA1 LYS 26 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1jxvA1 LYS 26 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1jxvA1 ARG 27 H 0.03 0.43 -0.28 -0.55 8.46 8.08 1jxvA1 ARG 27 HA -0.09 0.03 0.29 -0.75 4.34 3.81 1jxvA1 ARG 27 HB2 -0.16 0.08 0.06 -0.04 1.90 1.85 1jxvA1 ARG 27 HB3 -0.21 -0.03 -0.00 -0.04 1.80 1.52 1jxvA1 ARG 27 HG2 0.03 0.17 0.10 -0.04 1.67 1.93 1jxvA1 ARG 27 HG3 0.05 -0.06 0.00 -0.04 1.67 1.62 1jxvA1 ARG 27 HD2 -0.04 0.03 -0.03 -0.04 3.22 3.14 1jxvA1 ARG 27 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.09 1jxvA1 PHE 28 H -0.04 0.36 -0.20 -0.55 8.34 7.91 1jxvA1 PHE 28 HA -0.28 0.05 0.52 -0.75 4.62 4.15 1jxvA1 PHE 28 HB2 -1.42 0.13 0.10 -0.04 3.15 1.91 1jxvA1 PHE 28 HB3 -2.26 -0.07 -0.07 -0.04 3.06 0.62 1jxvA1 PHE 28 HD2 -0.50 0.11 -0.06 -0.04 7.28 6.79 1jxvA1 PHE 28 HE2 -0.26 -0.03 -0.09 -0.04 7.38 6.96 1jxvA1 PHE 28 HZ -0.19 0.02 -0.07 -0.04 7.32 7.04 1jxvA1 GLU 29 H 0.01 0.52 -0.08 -0.55 8.60 8.51 1jxvA1 GLU 29 HA 0.25 0.12 0.41 -0.75 4.29 4.32 1jxvA1 GLU 29 HB2 0.12 0.07 0.14 -0.04 2.09 2.37 1jxvA1 GLU 29 HB3 0.14 -0.04 -0.02 -0.04 1.99 2.04 1jxvA1 GLU 29 HG2 0.42 -0.03 0.01 -0.04 2.34 2.70 1jxvA1 GLU 29 HG3 0.48 0.12 -0.00 -0.04 2.34 2.89 1jxvA1 GLN 30 H -0.02 0.66 -0.04 -0.55 8.47 8.51 1jxvA1 GLN 30 HA -0.02 0.02 0.30 -0.75 4.36 3.90 1jxvA1 GLN 30 HB2 -0.04 -0.06 0.08 -0.04 2.15 2.09 1jxvA1 GLN 30 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1jxvA1 GLN 30 HG2 -0.08 0.14 0.13 -0.04 2.40 2.55 1jxvA1 GLN 30 HG3 -0.09 0.01 -0.22 -0.04 2.39 2.05 1jxvA1 GLN 30 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.80 1jxvA1 GLN 30 HE22 -0.08 0.05 -0.02 -0.04 7.69 7.59 1jxvA1 LYS 31 H -0.15 0.21 -0.54 -0.55 8.42 7.38 1jxvA1 LYS 31 HA -0.21 0.04 0.50 -0.75 4.32 3.89 1jxvA1 LYS 31 HB2 -0.28 0.14 0.12 -0.04 1.87 1.80 1jxvA1 LYS 31 HB3 -0.34 0.05 0.12 -0.04 1.79 1.58 1jxvA1 LYS 31 HG2 -0.51 -0.09 -0.08 -0.04 1.46 0.74 1jxvA1 LYS 31 HG3 -0.78 -0.01 -0.18 -0.04 1.46 0.44 1jxvA1 LYS 31 HD2 -0.23 0.03 0.06 -0.04 1.69 1.51 1jxvA1 LYS 31 HD3 -0.21 0.02 -0.01 -0.04 1.68 1.45 1jxvA1 LYS 31 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.77 1jxvA1 LYS 31 HE3 -0.25 -0.02 -0.06 -0.04 2.99 2.62 1jxvA1 GLY 32 H -0.12 0.32 -0.17 -0.55 8.43 7.92 1jxvA1 GLY 32 HA2 -0.06 0.01 0.26 -0.51 4.01 3.71 1jxvA1 GLY 32 HA3 -0.23 0.15 0.87 -0.51 4.01 4.30 1jxvA1 PHE 33 H -0.05 0.27 0.13 -0.55 8.34 8.13 1jxvA1 PHE 33 HA 0.20 0.13 0.56 -0.75 4.62 4.77 1jxvA1 PHE 33 HB2 0.11 0.10 0.04 -0.04 3.15 3.36 1jxvA1 PHE 33 HB3 0.44 -0.11 -0.05 -0.04 3.06 3.31 1jxvA1 PHE 33 HD2 0.05 0.07 -0.09 -0.04 7.28 7.26 1jxvA1 PHE 33 HE2 -0.00 0.02 -0.25 -0.04 7.38 7.11 1jxvA1 PHE 33 HZ 0.02 0.00 -0.22 -0.04 7.32 7.09 1jxvA1 ARG 34 H 0.46 0.50 0.34 -0.55 8.46 9.22 1jxvA1 ARG 34 HA 0.28 0.14 0.83 -0.75 4.34 4.84 1jxvA1 ARG 34 HB2 0.12 0.03 0.09 -0.04 1.90 2.10 1jxvA1 ARG 34 HB3 0.02 -0.05 0.11 -0.04 1.80 1.84 1jxvA1 ARG 34 HG2 -0.31 0.15 -0.09 -0.04 1.67 1.38 1jxvA1 ARG 34 HG3 -0.11 -0.08 0.01 -0.04 1.67 1.45 1jxvA1 ARG 34 HD2 -0.49 -0.06 0.02 -0.04 3.22 2.64 1jxvA1 ARG 34 HD3 -0.19 -0.04 0.03 -0.04 3.22 2.99 1jxvA1 LEU 35 H 0.07 0.15 0.13 -0.55 8.37 8.18 1jxvA1 LEU 35 HA -1.24 0.08 0.66 -0.75 4.35 3.10 1jxvA1 LEU 35 HB2 -0.77 -0.01 0.08 -0.04 1.64 0.91 1jxvA1 LEU 35 HB3 -0.15 -0.01 0.13 -0.04 1.64 1.57 1jxvA1 LEU 35 HG -0.37 0.01 -0.30 -0.04 1.64 0.94 1jxvA1 LEU 35 HD13 -1.11 0.03 0.04 -0.04 0.93 -0.15 1jxvA1 LEU 35 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.61 1jxvA1 VAL 36 H -0.47 0.61 0.47 -0.55 8.24 8.30 1jxvA1 VAL 36 HA -0.06 0.32 1.01 -0.75 4.13 4.65 1jxvA1 VAL 36 HB -0.11 0.15 0.08 -0.04 2.12 2.19 1jxvA1 VAL 36 HG13 -0.15 0.03 -0.21 -0.04 0.97 0.60 1jxvA1 VAL 36 HG23 -0.15 -0.06 -0.10 -0.04 0.95 0.59 1jxvA1 GLY 37 H -0.45 0.32 0.37 -0.55 8.43 8.12 1jxvA1 GLY 37 HA2 -0.16 0.32 1.02 -0.51 4.01 4.67 1jxvA1 GLY 37 HA3 -0.65 -0.01 0.19 -0.51 4.01 3.04 1jxvA1 LEU 38 H 0.13 0.35 0.23 -0.55 8.37 8.54 1jxvA1 LEU 38 HA 0.09 0.27 0.81 -0.75 4.35 4.77 1jxvA1 LEU 38 HB2 -0.12 0.02 -0.15 -0.04 1.64 1.35 1jxvA1 LEU 38 HB3 -0.01 0.00 0.00 -0.04 1.64 1.60 1jxvA1 LEU 38 HG 0.04 -0.01 -0.25 -0.04 1.64 1.37 1jxvA1 LEU 38 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1jxvA1 LEU 38 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1jxvA1 LYS 39 H 0.14 0.29 0.17 -0.55 8.42 8.46 1jxvA1 LYS 39 HA 0.12 0.08 0.79 -0.75 4.32 4.55 1jxvA1 LYS 39 HB2 0.15 0.01 -0.52 -0.04 1.87 1.48 1jxvA1 LYS 39 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 1jxvA1 LYS 39 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.19 1jxvA1 LYS 39 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1jxvA1 LYS 39 HD2 -0.70 -0.02 -0.08 -0.04 1.69 0.84 1jxvA1 LYS 39 HD3 -0.55 -0.01 -0.09 -0.04 1.68 0.99 1jxvA1 LYS 39 HE2 -0.14 -0.04 -0.01 -0.04 2.99 2.76 1jxvA1 LYS 39 HE3 -0.08 -0.04 0.00 -0.04 2.99 2.84 1jxvA1 PHE 40 H 0.20 0.23 0.21 -0.55 8.34 8.42 1jxvA1 PHE 40 HA 0.02 0.28 1.12 -0.75 4.62 5.30 1jxvA1 PHE 40 HB2 0.02 -0.04 0.06 -0.04 3.15 3.14 1jxvA1 PHE 40 HB3 0.01 -0.01 0.20 -0.04 3.06 3.22 1jxvA1 PHE 40 HD2 0.01 0.01 -0.03 -0.04 7.28 7.22 1jxvA1 PHE 40 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 1jxvA1 PHE 40 HZ -0.00 0.01 -0.05 -0.04 7.32 7.24 1jxvA1 MET 41 H -0.22 0.69 0.37 -0.55 8.47 8.77 1jxvA1 MET 41 HA -0.17 0.14 0.82 -0.75 4.52 4.56 1jxvA1 MET 41 HB2 -0.05 0.05 -0.06 -0.04 2.15 2.04 1jxvA1 MET 41 HB3 -0.02 0.04 -0.27 -0.04 2.03 1.74 1jxvA1 MET 41 HG2 0.09 0.03 -0.11 -0.04 2.63 2.61 1jxvA1 MET 41 HG3 0.12 -0.07 -0.31 -0.04 2.56 2.26 1jxvA1 MET 41 HE3 -0.11 -0.00 -0.09 -0.04 2.10 1.85 1jxvA1 GLN 42 H -0.14 0.18 0.10 -0.55 8.47 8.07 1jxvA1 GLN 42 HA -0.15 0.21 0.76 -0.75 4.36 4.43 1jxvA1 GLN 42 HB2 -0.18 -0.02 0.03 -0.04 2.15 1.94 1jxvA1 GLN 42 HB3 -0.13 -0.07 0.14 -0.04 2.02 1.93 1jxvA1 GLN 42 HG2 -0.24 -0.03 -0.17 -0.04 2.40 1.92 1jxvA1 GLN 42 HG3 -0.25 0.18 -0.02 -0.04 2.39 2.25 1jxvA1 GLN 42 HE21 -0.20 -0.04 -0.09 -0.04 6.97 6.61 1jxvA1 GLN 42 HE22 -0.21 -0.08 -0.23 -0.04 7.69 7.13 1jxvA1 ALA 43 H -0.01 0.25 0.00 -0.55 8.40 8.10 1jxvA1 ALA 43 HA -0.16 -0.01 0.53 -0.75 4.34 3.94 1jxvA1 ALA 43 HB3 -0.05 0.04 0.02 -0.04 1.41 1.39 1jxvA1 SER 44 H -0.16 0.09 0.19 -0.55 8.46 8.03 1jxvA1 SER 44 HA 0.06 0.20 0.62 -0.75 4.49 4.62 1jxvA1 SER 44 HB2 -0.09 -0.01 0.14 -0.04 3.95 3.95 1jxvA1 SER 44 HB3 -0.08 0.16 0.17 -0.04 3.93 4.13 1jxvA1 GLU 45 H -0.37 0.21 0.14 -0.55 8.60 8.04 1jxvA1 GLU 45 HA -0.18 0.16 0.27 -0.75 4.29 3.79 1jxvA1 GLU 45 HB2 -0.21 -0.03 0.09 -0.04 2.09 1.89 1jxvA1 GLU 45 HB3 -0.19 0.04 0.04 -0.04 1.99 1.84 1jxvA1 GLU 45 HG2 -0.84 0.12 0.02 -0.04 2.34 1.60 1jxvA1 GLU 45 HG3 -0.80 -0.03 0.11 -0.04 2.34 1.58 1jxvA1 ASP 46 H -0.13 0.06 -0.24 -0.55 8.40 7.55 1jxvA1 ASP 46 HA -0.06 0.11 0.31 -0.75 4.63 4.24 1jxvA1 ASP 46 HB2 -0.10 -0.06 0.08 -0.04 2.71 2.59 1jxvA1 ASP 46 HB3 -0.08 0.08 -0.06 -0.04 2.70 2.59 1jxvA1 LEU 47 H -0.18 0.04 -0.15 -0.55 8.37 7.54 1jxvA1 LEU 47 HA -0.27 0.08 0.39 -0.75 4.35 3.80 1jxvA1 LEU 47 HB2 -0.36 0.02 0.12 -0.04 1.64 1.39 1jxvA1 LEU 47 HB3 -0.35 0.01 0.16 -0.04 1.64 1.42 1jxvA1 LEU 47 HG -1.07 0.00 -0.26 -0.04 1.64 0.26 1jxvA1 LEU 47 HD13 -0.99 0.01 -0.04 -0.04 0.93 -0.13 1jxvA1 LEU 47 HD23 -0.89 -0.02 0.03 -0.04 0.89 -0.03 1jxvA1 LEU 48 H -0.17 0.60 -0.35 -0.55 8.37 7.90 1jxvA1 LEU 48 HA -0.11 0.00 0.22 -0.75 4.35 3.71 1jxvA1 LEU 48 HB2 -0.06 0.07 0.01 -0.04 1.64 1.63 1jxvA1 LEU 48 HB3 0.08 -0.06 -0.09 -0.04 1.64 1.53 1jxvA1 LEU 48 HG -0.11 -0.01 -0.27 -0.04 1.64 1.22 1jxvA1 LEU 48 HD13 0.05 0.04 -0.41 -0.04 0.93 0.58 1jxvA1 LEU 48 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 1jxvA1 LYS 49 H -0.04 0.54 -0.19 -0.55 8.42 8.18 1jxvA1 LYS 49 HA 0.20 0.02 0.37 -0.75 4.32 4.16 1jxvA1 LYS 49 HB2 0.03 0.12 0.20 -0.04 1.87 2.18 1jxvA1 LYS 49 HB3 0.17 -0.05 -0.02 -0.04 1.79 1.85 1jxvA1 LYS 49 HG2 0.22 -0.04 -0.01 -0.04 1.46 1.59 1jxvA1 LYS 49 HG3 -0.01 0.19 0.02 -0.04 1.46 1.61 1jxvA1 LYS 49 HD2 0.03 -0.05 -0.09 -0.04 1.69 1.54 1jxvA1 LYS 49 HD3 0.13 -0.01 -0.04 -0.04 1.68 1.72 1jxvA1 LYS 49 HE2 -0.03 -0.08 -0.16 -0.04 2.99 2.68 1jxvA1 LYS 49 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1jxvA1 GLU 50 H -0.02 0.47 -0.20 -0.55 8.60 8.30 1jxvA1 GLU 50 HA 0.02 0.01 0.36 -0.75 4.29 3.92 1jxvA1 GLU 50 HB2 -0.09 0.10 0.13 -0.04 2.09 2.19 1jxvA1 GLU 50 HB3 -0.08 0.02 -0.06 -0.04 1.99 1.83 1jxvA1 GLU 50 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1jxvA1 GLU 50 HG3 -0.06 0.00 -0.01 -0.04 2.34 2.23 1jxvA1 HIS 51 H 0.00 0.47 -0.20 -0.55 8.41 8.14 1jxvA1 HIS 51 HA -0.06 -0.01 0.40 -0.75 4.63 4.20 1jxvA1 HIS 51 HB2 -0.14 0.05 0.03 -0.04 3.26 3.17 1jxvA1 HIS 51 HB3 -0.27 0.11 0.11 -0.04 3.20 3.11 1jxvA1 HIS 51 HD2 -2.06 0.02 -0.22 -0.04 6.97 4.67 1jxvA1 HIS 51 HE1 -0.16 -0.05 -0.10 -0.04 7.75 7.39 1jxvA1 TYR 52 H 0.17 0.65 -0.24 -0.55 8.29 8.32 1jxvA1 TYR 52 HA 0.11 0.06 0.62 -0.75 4.56 4.59 1jxvA1 TYR 52 HB2 0.13 0.18 0.08 -0.04 3.06 3.40 1jxvA1 TYR 52 HB3 0.26 -0.12 0.11 -0.04 2.98 3.19 1jxvA1 TYR 52 HD2 0.12 0.02 -0.10 -0.04 7.15 7.15 1jxvA1 TYR 52 HE2 0.18 0.00 -0.10 -0.04 6.85 6.90 1jxvA1 VAL 53 H 0.09 0.38 -0.48 -0.55 8.24 7.69 1jxvA1 VAL 53 HA 0.12 0.16 0.30 -0.75 4.13 3.96 1jxvA1 VAL 53 HB 0.05 0.22 0.13 -0.04 2.12 2.47 1jxvA1 VAL 53 HG13 0.01 -0.00 0.01 -0.04 0.97 0.95 1jxvA1 VAL 53 HG23 -0.00 -0.03 0.02 -0.04 0.95 0.90 1jxvA1 ASP 54 H 0.09 0.17 -0.08 -0.55 8.40 8.03 1jxvA1 ASP 54 HA 0.02 0.11 0.46 -0.75 4.63 4.45 1jxvA1 ASP 54 HB2 0.10 0.02 -0.01 -0.04 2.71 2.78 1jxvA1 ASP 54 HB3 0.06 0.01 0.10 -0.04 2.70 2.83 1jxvA1 LEU 55 H 0.14 0.36 -0.70 -0.55 8.37 7.61 1jxvA1 LEU 55 HA -0.03 0.12 0.79 -0.75 4.35 4.48 1jxvA1 LEU 55 HB2 0.30 0.16 -0.00 -0.04 1.64 2.06 1jxvA1 LEU 55 HB3 -0.05 -0.10 0.12 -0.04 1.64 1.57 1jxvA1 LEU 55 HG 0.24 -0.09 -0.26 -0.04 1.64 1.50 1jxvA1 LEU 55 HD13 0.32 0.01 -0.06 -0.04 0.93 1.16 1jxvA1 LEU 55 HD23 0.24 0.03 -0.11 -0.04 0.89 1.00 1jxvA1 LYS 56 H -0.16 0.44 -0.14 -0.55 8.42 8.01 1jxvA1 LYS 56 HA -1.85 0.08 0.35 -0.75 4.32 2.15 1jxvA1 LYS 56 HB2 -0.26 0.11 0.23 -0.04 1.87 1.91 1jxvA1 LYS 56 HB3 -0.25 -0.04 0.13 -0.04 1.79 1.60 1jxvA1 LYS 56 HG2 -0.29 -0.03 -0.10 -0.04 1.46 1.00 1jxvA1 LYS 56 HG3 -0.62 -0.02 0.09 -0.04 1.46 0.87 1jxvA1 LYS 56 HD2 -0.12 0.01 0.03 -0.04 1.69 1.57 1jxvA1 LYS 56 HD3 -0.12 -0.04 -0.01 -0.04 1.68 1.47 1jxvA1 LYS 56 HE2 -0.04 0.10 0.00 -0.04 2.99 3.01 1jxvA1 LYS 56 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1jxvA1 ASP 57 H -0.23 -0.00 -0.34 -0.55 8.40 7.28 1jxvA1 ASP 57 HA -0.21 0.20 0.61 -0.75 4.63 4.49 1jxvA1 ASP 57 HB2 -0.11 -0.02 -0.03 -0.04 2.71 2.52 1jxvA1 ASP 57 HB3 -0.10 0.00 0.06 -0.04 2.70 2.62 1jxvA1 ARG 58 H -0.23 0.02 -0.30 -0.55 8.46 7.40 1jxvA1 ARG 58 HA -0.15 0.10 0.59 -0.75 4.34 4.13 1jxvA1 ARG 58 HB2 -0.79 0.02 0.02 -0.04 1.90 1.11 1jxvA1 ARG 58 HB3 -0.51 -0.04 0.12 -0.04 1.80 1.33 1jxvA1 ARG 58 HG2 -0.14 -0.12 0.06 -0.04 1.67 1.42 1jxvA1 ARG 58 HG3 -0.14 -0.00 0.12 -0.04 1.67 1.61 1jxvA1 ARG 58 HD2 0.08 -0.02 0.05 -0.04 3.22 3.29 1jxvA1 ARG 58 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 1jxvA1 PRO 59 HA -0.04 0.20 0.43 -0.51 4.44 4.52 1jxvA1 PRO 59 HB2 0.05 0.03 0.06 -0.04 2.28 2.37 1jxvA1 PRO 59 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 1jxvA1 PRO 59 HG2 0.17 -0.08 0.17 -0.04 2.03 2.26 1jxvA1 PRO 59 HG3 0.07 0.09 0.11 -0.04 2.03 2.26 1jxvA1 PRO 59 HD2 -0.05 0.06 0.24 -0.04 3.68 3.89 1jxvA1 PRO 59 HD3 -0.03 0.21 0.23 -0.04 3.65 4.02 1jxvA1 PHE 60 H -0.02 0.16 0.03 -0.55 8.34 7.96 1jxvA1 PHE 60 HA 0.03 0.07 0.30 -0.75 4.62 4.26 1jxvA1 PHE 60 HB2 0.00 -0.00 0.07 -0.04 3.15 3.17 1jxvA1 PHE 60 HB3 0.02 0.03 0.09 -0.04 3.06 3.16 1jxvA1 PHE 60 HD2 0.00 -0.02 -0.16 -0.04 7.28 7.06 1jxvA1 PHE 60 HE2 0.01 0.03 -0.03 -0.04 7.38 7.34 1jxvA1 PHE 60 HZ 0.04 0.02 -0.02 -0.04 7.32 7.33 1jxvA1 PHE 61 H -0.30 0.20 -0.81 -0.55 8.34 6.87 1jxvA1 PHE 61 HA -0.11 -0.02 0.31 -0.75 4.62 4.05 1jxvA1 PHE 61 HB2 -0.30 0.26 0.03 -0.04 3.15 3.11 1jxvA1 PHE 61 HB3 -0.15 0.10 0.01 -0.04 3.06 2.99 1jxvA1 PHE 61 HD2 -0.04 -0.05 -0.20 -0.04 7.28 6.95 1jxvA1 PHE 61 HE2 0.05 0.12 -0.08 -0.04 7.38 7.42 1jxvA1 PHE 61 HZ 0.03 -0.04 -0.02 -0.04 7.32 7.25 1jxvA1 ALA 62 H 0.15 0.34 -0.15 -0.55 8.40 8.20 1jxvA1 ALA 62 HA -0.02 0.05 0.39 -0.75 4.34 4.01 1jxvA1 ALA 62 HB3 0.07 0.02 0.08 -0.04 1.41 1.53 1jxvA1 GLY 63 H 0.06 0.19 -0.17 -0.55 8.43 7.97 1jxvA1 GLY 63 HA2 0.05 0.04 0.43 -0.51 4.01 4.01 1jxvA1 GLY 63 HA3 0.07 0.04 0.30 -0.51 4.01 3.91 1jxvA1 LEU 64 H 0.05 0.56 -0.08 -0.55 8.37 8.36 1jxvA1 LEU 64 HA 0.06 0.01 0.41 -0.75 4.35 4.08 1jxvA1 LEU 64 HB2 0.07 0.06 0.05 -0.04 1.64 1.79 1jxvA1 LEU 64 HB3 -0.25 0.08 -0.00 -0.04 1.64 1.42 1jxvA1 LEU 64 HG -0.03 -0.03 -0.03 -0.04 1.64 1.52 1jxvA1 LEU 64 HD13 -0.44 -0.00 -0.07 -0.04 0.93 0.37 1jxvA1 LEU 64 HD23 -0.23 -0.00 -0.04 -0.04 0.89 0.58 1jxvA1 VAL 65 H -0.23 0.62 -0.11 -0.55 8.24 7.97 1jxvA1 VAL 65 HA 0.00 0.01 0.34 -0.75 4.13 3.73 1jxvA1 VAL 65 HB -0.25 0.11 0.09 -0.04 2.12 2.02 1jxvA1 VAL 65 HG13 -0.12 -0.02 -0.08 -0.04 0.97 0.70 1jxvA1 VAL 65 HG23 -0.60 0.03 -0.10 -0.04 0.95 0.23 1jxvA1 LYS 66 H -0.01 0.42 -0.23 -0.55 8.42 8.04 1jxvA1 LYS 66 HA 0.04 0.00 0.36 -0.75 4.32 3.96 1jxvA1 LYS 66 HB2 0.02 0.18 0.18 -0.04 1.87 2.21 1jxvA1 LYS 66 HB3 0.07 0.05 0.15 -0.04 1.79 2.02 1jxvA1 LYS 66 HG2 0.04 -0.04 0.01 -0.04 1.46 1.43 1jxvA1 LYS 66 HG3 0.07 -0.01 -0.00 -0.04 1.46 1.48 1jxvA1 LYS 66 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 1jxvA1 LYS 66 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1jxvA1 LYS 66 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 1jxvA1 LYS 66 HE3 0.06 0.02 0.01 -0.04 2.99 3.03 1jxvA1 TYR 67 H 0.16 0.61 -0.10 -0.55 8.29 8.41 1jxvA1 TYR 67 HA 0.03 0.04 0.43 -0.75 4.56 4.30 1jxvA1 TYR 67 HB2 0.02 -0.01 0.10 -0.04 3.06 3.13 1jxvA1 TYR 67 HB3 0.02 0.10 0.17 -0.04 2.98 3.22 1jxvA1 TYR 67 HD2 0.03 0.02 -0.01 -0.04 7.15 7.15 1jxvA1 TYR 67 HE2 0.04 -0.05 -0.02 -0.04 6.85 6.78 1jxvA1 MET 68 H 0.07 0.61 0.02 -0.55 8.47 8.62 1jxvA1 MET 68 HA -0.24 0.01 0.63 -0.75 4.52 4.17 1jxvA1 MET 68 HB2 0.16 0.10 0.06 -0.04 2.15 2.43 1jxvA1 MET 68 HB3 0.14 -0.06 0.04 -0.04 2.03 2.12 1jxvA1 MET 68 HG2 0.23 0.00 0.05 -0.04 2.63 2.87 1jxvA1 MET 68 HG3 0.46 -0.03 -0.03 -0.04 2.56 2.92 1jxvA1 MET 68 HE3 0.17 -0.00 -0.06 -0.04 2.10 2.16 1jxvA1 HIS 69 H 0.04 0.22 -0.69 -0.55 8.41 7.44 1jxvA1 HIS 69 HA -0.07 0.19 0.78 -0.75 4.63 4.77 1jxvA1 HIS 69 HB2 -0.05 0.00 -0.01 -0.04 3.26 3.16 1jxvA1 HIS 69 HB3 -0.04 0.14 0.11 -0.04 3.20 3.36 1jxvA1 HIS 69 HD2 -0.03 0.04 -0.03 -0.04 6.97 6.89 1jxvA1 HIS 69 HE1 -0.06 -0.07 0.03 -0.04 7.75 7.61 1jxvA1 SER 70 H -0.14 0.27 -0.19 -0.55 8.46 7.85 1jxvA1 SER 70 HA -0.09 -0.01 0.22 -0.75 4.49 3.86 1jxvA1 SER 70 HB2 -0.00 -0.10 0.16 -0.04 3.95 3.97 1jxvA1 SER 70 HB3 -0.01 0.03 0.24 -0.04 3.93 4.15 1jxvA1 GLY 71 H -0.19 0.29 -0.58 -0.55 8.43 7.41 1jxvA1 GLY 71 HA2 -0.12 0.06 0.47 -0.51 4.01 3.91 1jxvA1 GLY 71 HA3 -0.10 -0.01 0.32 -0.51 4.01 3.71 1jxvA1 PRO 72 HA -0.25 0.19 0.65 -0.51 4.44 4.52 1jxvA1 PRO 72 HB2 -1.12 0.02 0.02 -0.04 2.28 1.16 1jxvA1 PRO 72 HB3 -0.51 -0.04 -0.01 -0.04 2.02 1.43 1jxvA1 PRO 72 HG2 0.05 -0.01 0.05 -0.04 2.03 2.09 1jxvA1 PRO 72 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1jxvA1 PRO 72 HD2 -0.03 0.08 0.21 -0.04 3.68 3.89 1jxvA1 PRO 72 HD3 -0.08 0.12 0.21 -0.04 3.65 3.85 1jxvA1 VAL 73 H -0.14 0.63 0.46 -0.55 8.24 8.63 1jxvA1 VAL 73 HA 0.03 0.27 0.74 -0.75 4.13 4.41 1jxvA1 VAL 73 HB 0.01 0.05 0.02 -0.04 2.12 2.16 1jxvA1 VAL 73 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 1jxvA1 VAL 73 HG23 0.21 -0.04 -0.09 -0.04 0.95 0.99 1jxvA1 VAL 74 H 0.08 0.39 0.22 -0.55 8.24 8.38 1jxvA1 VAL 74 HA 0.21 0.30 1.10 -0.75 4.13 4.98 1jxvA1 VAL 74 HB 0.06 -0.12 0.24 -0.04 2.12 2.26 1jxvA1 VAL 74 HG13 0.08 0.01 -0.09 -0.04 0.97 0.92 1jxvA1 VAL 74 HG23 0.21 -0.00 -0.02 -0.04 0.95 1.09 1jxvA1 ALA 75 H 0.09 0.59 0.22 -0.55 8.40 8.75 1jxvA1 ALA 75 HA -0.28 0.10 0.92 -0.75 4.34 4.33 1jxvA1 ALA 75 HB3 0.12 -0.01 -0.01 -0.04 1.41 1.48 1jxvA1 MET 76 H -0.39 0.62 0.37 -0.55 8.47 8.53 1jxvA1 MET 76 HA -0.05 0.28 0.86 -0.75 4.52 4.85 1jxvA1 MET 76 HB2 -0.08 -0.03 0.07 -0.04 2.15 2.07 1jxvA1 MET 76 HB3 -0.34 0.01 0.05 -0.04 2.03 1.71 1jxvA1 MET 76 HG2 -0.03 0.03 -0.03 -0.04 2.63 2.56 1jxvA1 MET 76 HG3 -0.02 -0.04 -0.49 -0.04 2.56 1.98 1jxvA1 MET 76 HE3 -0.00 0.01 -0.17 -0.04 2.10 1.90 1jxvA1 VAL 77 H -0.48 0.54 0.35 -0.55 8.24 8.09 1jxvA1 VAL 77 HA -0.16 0.30 0.96 -0.75 4.13 4.48 1jxvA1 VAL 77 HB -0.47 -0.09 0.13 -0.04 2.12 1.64 1jxvA1 VAL 77 HG13 -0.15 0.02 -0.12 -0.04 0.97 0.68 1jxvA1 VAL 77 HG23 -0.60 0.00 -0.17 -0.04 0.95 0.13 1jxvA1 TRP 78 H 0.02 0.48 0.30 -0.55 7.97 8.23 1jxvA1 TRP 78 HA -0.08 0.30 1.05 -0.75 4.62 5.13 1jxvA1 TRP 78 HB2 -0.26 -0.07 -0.02 -0.04 3.23 2.83 1jxvA1 TRP 78 HB3 -0.08 0.01 -0.11 -0.04 3.23 3.01 1jxvA1 TRP 78 HD1 -0.54 -0.04 -0.23 -0.04 7.22 6.36 1jxvA1 TRP 78 HE1 -0.42 0.01 -0.12 -0.04 10.20 9.63 1jxvA1 TRP 78 HE3 0.19 -0.04 -0.61 -0.04 7.59 7.09 1jxvA1 TRP 78 HZ2 -0.01 -0.03 -0.02 -0.04 7.44 7.33 1jxvA1 TRP 78 HZ3 0.17 0.19 -0.33 -0.04 7.13 7.12 1jxvA1 TRP 78 HH2 0.11 0.02 -0.05 -0.04 7.19 7.23 1jxvA1 GLU 79 H 0.27 0.45 0.32 -0.55 8.60 9.10 1jxvA1 GLU 79 HA 0.04 0.24 1.20 -0.75 4.29 5.01 1jxvA1 GLU 79 HB2 -0.01 -0.03 -0.18 -0.04 2.09 1.82 1jxvA1 GLU 79 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 1jxvA1 GLU 79 HG2 0.05 -0.08 -0.32 -0.04 2.34 1.95 1jxvA1 GLU 79 HG3 0.00 0.20 -0.27 -0.04 2.34 2.23 1jxvA1 GLY 80 H 0.06 0.67 0.27 -0.55 8.43 8.89 1jxvA1 GLY 80 HA2 0.24 0.07 0.31 -0.51 4.01 4.12 1jxvA1 GLY 80 HA3 0.58 0.17 0.55 -0.51 4.01 4.80 1jxvA1 LEU 81 H 0.35 0.25 0.12 -0.55 8.37 8.54 1jxvA1 LEU 81 HA 0.07 -0.06 0.49 -0.75 4.35 4.10 1jxvA1 LEU 81 HB2 0.31 0.06 0.18 -0.04 1.64 2.16 1jxvA1 LEU 81 HB3 0.28 0.07 0.10 -0.04 1.64 2.04 1jxvA1 LEU 81 HG 0.03 0.02 0.07 -0.04 1.64 1.72 1jxvA1 LEU 81 HD13 0.15 0.02 0.00 -0.04 0.93 1.07 1jxvA1 LEU 81 HD23 0.06 -0.03 -0.00 -0.04 0.89 0.88 1jxvA1 ASN 82 H 0.06 0.10 0.28 -0.55 8.53 8.42 1jxvA1 ASN 82 HA 0.04 -0.05 0.35 -0.75 4.76 4.35 1jxvA1 ASN 82 HB2 0.12 0.20 -0.38 -0.04 2.88 2.77 1jxvA1 ASN 82 HB3 0.08 -0.09 0.22 -0.04 2.79 2.96 1jxvA1 ASN 82 HD21 0.03 0.05 0.05 -0.04 7.03 7.12 1jxvA1 ASN 82 HD22 0.04 -0.14 0.08 -0.04 7.74 7.68 1jxvA1 VAL 83 H 0.00 0.41 -0.25 -0.55 8.24 7.85 1jxvA1 VAL 83 HA -0.39 0.13 -0.03 -0.75 4.13 3.09 1jxvA1 VAL 83 HB -0.35 0.08 -0.24 -0.04 2.12 1.58 1jxvA1 VAL 83 HG13 -0.07 0.03 -0.25 -0.04 0.97 0.63 1jxvA1 VAL 83 HG23 -0.81 0.00 -0.27 -0.04 0.95 -0.17 1jxvA1 VAL 84 H -0.03 0.01 -0.42 -0.55 8.24 7.26 1jxvA1 VAL 84 HA -0.02 0.09 0.09 -0.75 4.13 3.53 1jxvA1 VAL 84 HB 0.01 -0.08 -0.03 -0.04 2.12 1.98 1jxvA1 VAL 84 HG13 0.02 -0.01 -0.46 -0.04 0.97 0.48 1jxvA1 VAL 84 HG23 0.01 -0.03 -0.10 -0.04 0.95 0.78 1jxvA1 LYS 85 H 0.01 0.08 -0.15 -0.55 8.42 7.81 1jxvA1 LYS 85 HA 0.01 0.14 0.42 -0.75 4.32 4.14 1jxvA1 LYS 85 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 1jxvA1 LYS 85 HB3 0.02 0.06 -0.01 -0.04 1.79 1.83 1jxvA1 LYS 85 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 1jxvA1 LYS 85 HG3 0.02 0.07 0.03 -0.04 1.46 1.54 1jxvA1 LYS 85 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1jxvA1 LYS 85 HD3 0.02 -0.10 -0.17 -0.04 1.68 1.38 1jxvA1 LYS 85 HE2 0.02 0.09 0.04 -0.04 2.99 3.10 1jxvA1 LYS 85 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 1jxvA1 THR 86 H 0.04 0.56 -0.05 -0.55 8.28 8.28 1jxvA1 THR 86 HA 0.04 0.04 0.36 -0.75 4.39 4.07 1jxvA1 THR 86 HB 0.20 0.01 -0.06 -0.04 4.32 4.43 1jxvA1 THR 86 HG23 0.18 0.01 -0.12 -0.04 1.22 1.24 1jxvA1 GLY 87 H -0.02 0.69 -0.21 -0.55 8.43 8.34 1jxvA1 GLY 87 HA2 0.04 0.00 0.34 -0.51 4.01 3.89 1jxvA1 GLY 87 HA3 0.07 0.09 0.25 -0.51 4.01 3.90 1jxvA1 ARG 88 H 0.01 0.36 -0.40 -0.55 8.46 7.88 1jxvA1 ARG 88 HA 0.01 0.01 0.27 -0.75 4.34 3.87 1jxvA1 ARG 88 HB2 0.01 0.12 0.21 -0.04 1.90 2.20 1jxvA1 ARG 88 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.69 1jxvA1 ARG 88 HG2 -0.00 -0.06 -0.03 -0.04 1.67 1.54 1jxvA1 ARG 88 HG3 -0.01 0.08 -0.04 -0.04 1.67 1.66 1jxvA1 ARG 88 HD2 0.01 -0.13 0.07 -0.04 3.22 3.13 1jxvA1 ARG 88 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1jxvA1 VAL 89 H 0.00 0.47 -0.13 -0.55 8.24 8.04 1jxvA1 VAL 89 HA -0.01 -0.03 0.37 -0.75 4.13 3.70 1jxvA1 VAL 89 HB -0.00 0.14 0.17 -0.04 2.12 2.38 1jxvA1 VAL 89 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 1jxvA1 VAL 89 HG23 0.01 0.05 0.02 -0.04 0.95 0.98 1jxvA1 MET 90 H -0.04 0.55 -0.24 -0.55 8.47 8.19 1jxvA1 MET 90 HA -0.09 0.04 0.28 -0.75 4.52 4.00 1jxvA1 MET 90 HB2 -0.22 0.09 0.13 -0.04 2.15 2.10 1jxvA1 MET 90 HB3 -0.33 -0.07 -0.03 -0.04 2.03 1.57 1jxvA1 MET 90 HG2 -0.18 -0.00 -0.04 -0.04 2.63 2.37 1jxvA1 MET 90 HG3 -0.09 0.09 -0.03 -0.04 2.56 2.49 1jxvA1 MET 90 HE3 -1.06 0.02 -0.21 -0.04 2.10 0.82 1jxvA1 LEU 91 H -0.00 0.62 -0.05 -0.55 8.37 8.38 1jxvA1 LEU 91 HA 0.04 -0.11 0.54 -0.75 4.35 4.06 1jxvA1 LEU 91 HB2 0.02 0.21 0.01 -0.04 1.64 1.85 1jxvA1 LEU 91 HB3 0.04 -0.06 -0.07 -0.04 1.64 1.51 1jxvA1 LEU 91 HG 0.05 0.16 -0.16 -0.04 1.64 1.65 1jxvA1 LEU 91 HD13 -0.01 -0.02 -0.29 -0.04 0.93 0.57 1jxvA1 LEU 91 HD23 0.16 -0.05 -0.11 -0.04 0.89 0.85 1jxvA1 GLY 92 H -0.00 0.49 -0.26 -0.55 8.43 8.11 1jxvA1 GLY 92 HA2 -0.01 0.07 0.32 -0.51 4.01 3.88 1jxvA1 GLY 92 HA3 -0.00 -0.02 0.58 -0.51 4.01 4.05 1jxvA1 GLU 93 H -0.00 0.07 0.06 -0.55 8.60 8.18 1jxvA1 GLU 93 HA 0.01 0.00 0.29 -0.75 4.29 3.84 1jxvA1 GLU 93 HB2 0.00 0.09 -0.38 -0.04 2.09 1.76 1jxvA1 GLU 93 HB3 0.01 -0.05 -0.22 -0.04 1.99 1.68 1jxvA1 GLU 93 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1jxvA1 GLU 93 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 1jxvA1 THR 94 H 0.02 0.06 0.11 -0.55 8.28 7.93 1jxvA1 THR 94 HA 0.04 0.17 0.29 -0.75 4.39 4.14 1jxvA1 THR 94 HB 0.03 -0.09 0.11 -0.04 4.32 4.33 1jxvA1 THR 94 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 1jxvA1 ASN 95 H 0.01 0.02 -0.23 -0.55 8.53 7.78 1jxvA1 ASN 95 HA -0.00 0.17 0.78 -0.75 4.76 4.95 1jxvA1 ASN 95 HB2 -0.01 0.03 0.06 -0.04 2.88 2.91 1jxvA1 ASN 95 HB3 -0.00 -0.02 0.10 -0.04 2.79 2.83 1jxvA1 ASN 95 HD21 -0.01 0.09 0.02 -0.04 7.03 7.09 1jxvA1 ASN 95 HD22 -0.01 0.10 0.08 -0.04 7.74 7.87 1jxvA1 PRO 96 HA 0.01 0.09 0.07 -0.51 4.44 4.10 1jxvA1 PRO 96 HB2 0.00 0.16 -0.42 -0.04 2.28 1.98 1jxvA1 PRO 96 HB3 0.01 0.28 -0.34 -0.04 2.02 1.93 1jxvA1 PRO 96 HG2 0.01 -0.03 -0.57 -0.04 2.03 1.40 1jxvA1 PRO 96 HG3 0.03 0.11 -0.17 -0.04 2.03 1.96 1jxvA1 PRO 96 HD2 -0.00 -0.11 -0.12 -0.04 3.68 3.41 1jxvA1 PRO 96 HD3 0.01 0.43 0.18 -0.04 3.65 4.22 1jxvA1 ALA 97 H -0.01 -0.09 -0.68 -0.55 8.40 7.09 1jxvA1 ALA 97 HA -0.01 0.18 0.32 -0.75 4.34 4.07 1jxvA1 ALA 97 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1jxvA1 ASP 98 H -0.00 0.50 -0.17 -0.55 8.40 8.18 1jxvA1 ASP 98 HA -0.01 0.20 0.84 -0.75 4.63 4.91 1jxvA1 ASP 98 HB2 -0.00 -0.04 -0.01 -0.04 2.71 2.62 1jxvA1 ASP 98 HB3 -0.00 -0.03 0.13 -0.04 2.70 2.76 1jxvA1 SER 99 H -0.01 0.30 -0.48 -0.55 8.46 7.72 1jxvA1 SER 99 HA -0.01 -0.18 0.69 -0.75 4.49 4.23 1jxvA1 SER 99 HB2 -0.01 0.34 -0.09 -0.04 3.95 4.16 1jxvA1 SER 99 HB3 -0.02 -0.12 -0.09 -0.04 3.93 3.67 1jxvA1 LYS 100 H -0.02 0.02 0.17 -0.55 8.42 8.03 1jxvA1 LYS 100 HA -0.03 0.20 0.59 -0.75 4.32 4.33 1jxvA1 LYS 100 HB2 -0.03 -0.06 0.10 -0.04 1.87 1.84 1jxvA1 LYS 100 HB3 -0.03 0.10 0.08 -0.04 1.79 1.90 1jxvA1 LYS 100 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 1jxvA1 LYS 100 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 1jxvA1 LYS 100 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1jxvA1 LYS 100 HD3 -0.02 0.09 0.00 -0.04 1.68 1.71 1jxvA1 LYS 100 HE2 -0.01 0.14 -0.18 -0.04 2.99 2.90 1jxvA1 LYS 100 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.84 1jxvA1 PRO 101 HA -0.09 0.05 0.45 -0.51 4.44 4.34 1jxvA1 PRO 101 HB2 -0.05 -0.01 0.03 -0.04 2.28 2.21 1jxvA1 PRO 101 HB3 -0.07 0.04 0.07 -0.04 2.02 2.02 1jxvA1 PRO 101 HG2 -0.04 -0.00 0.08 -0.04 2.03 2.03 1jxvA1 PRO 101 HG3 -0.05 0.13 0.07 -0.04 2.03 2.14 1jxvA1 PRO 101 HD2 -0.03 0.04 0.21 -0.04 3.68 3.86 1jxvA1 PRO 101 HD3 -0.03 0.24 0.22 -0.04 3.65 4.04 1jxvA1 GLY 102 H -0.12 0.18 0.08 -0.55 8.43 8.02 1jxvA1 GLY 102 HA2 -0.08 -0.02 0.33 -0.51 4.01 3.72 1jxvA1 GLY 102 HA3 -0.07 0.17 0.74 -0.51 4.01 4.35 1jxvA1 THR 103 H -0.08 0.35 -0.25 -0.55 8.28 7.76 1jxvA1 THR 103 HA -0.06 0.27 0.74 -0.75 4.39 4.59 1jxvA1 THR 103 HB -0.03 0.09 -0.32 -0.04 4.32 4.01 1jxvA1 THR 103 HG23 -0.04 0.00 -0.06 -0.04 1.22 1.08 1jxvA1 ILE 104 H -0.00 0.58 0.25 -0.55 8.25 8.53 1jxvA1 ILE 104 HA 0.15 0.05 0.30 -0.75 4.18 3.93 1jxvA1 ILE 104 HB 0.08 0.04 0.22 -0.04 1.89 2.19 1jxvA1 ILE 104 HG12 0.18 -0.03 -0.04 -0.04 1.49 1.56 1jxvA1 ILE 104 HG13 0.03 0.10 -0.00 -0.04 1.21 1.30 1jxvA1 ILE 104 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.94 1jxvA1 ILE 104 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 1jxvA1 ARG 105 H 0.04 0.66 0.08 -0.55 8.46 8.68 1jxvA1 ARG 105 HA 0.08 -0.02 0.09 -0.75 4.34 3.73 1jxvA1 ARG 105 HB2 0.02 0.10 0.03 -0.04 1.90 2.01 1jxvA1 ARG 105 HB3 0.03 -0.08 -0.05 -0.04 1.80 1.67 1jxvA1 ARG 105 HG2 0.07 -0.09 -0.07 -0.04 1.67 1.55 1jxvA1 ARG 105 HG3 0.06 0.05 0.01 -0.04 1.67 1.75 1jxvA1 ARG 105 HD2 0.04 -0.06 -0.07 -0.04 3.22 3.09 1jxvA1 ARG 105 HD3 0.06 0.18 0.12 -0.04 3.22 3.55 1jxvA1 GLY 106 H -0.03 0.02 -0.48 -0.55 8.43 7.39 1jxvA1 GLY 106 HA2 -0.04 0.19 0.04 -0.51 4.01 3.69 1jxvA1 GLY 106 HA3 -0.06 0.17 -0.11 -0.51 4.01 3.50 1jxvA1 ASP 107 H -0.20 0.58 -0.22 -0.55 8.40 8.00 1jxvA1 ASP 107 HA -0.27 -0.01 0.42 -0.75 4.63 4.01 1jxvA1 ASP 107 HB2 -0.92 0.15 0.08 -0.04 2.71 1.98 1jxvA1 ASP 107 HB3 -1.15 -0.07 -0.03 -0.04 2.70 1.40 1jxvA1 PHE 108 H -0.07 0.37 -0.20 -0.55 8.34 7.89 1jxvA1 PHE 108 HA 0.01 0.18 0.70 -0.75 4.62 4.75 1jxvA1 PHE 108 HB2 0.01 0.13 -0.05 -0.04 3.15 3.20 1jxvA1 PHE 108 HB3 0.02 -0.09 0.02 -0.04 3.06 2.96 1jxvA1 PHE 108 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 1jxvA1 PHE 108 HE2 -0.00 -0.02 -0.08 -0.04 7.38 7.24 1jxvA1 PHE 108 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 1jxvA1 CYS 109 H 0.06 0.59 0.05 -0.55 8.50 8.64 1jxvA1 CYS 109 HA 0.07 0.08 0.41 -0.75 4.58 4.39 1jxvA1 CYS 109 HB2 0.05 -0.07 0.26 -0.04 2.97 3.18 1jxvA1 CYS 109 HB3 0.10 0.05 -0.18 -0.04 2.97 2.90 1jxvA1 ILE 110 H 0.02 0.03 0.19 -0.55 8.25 7.95 1jxvA1 ILE 110 HA 0.01 0.32 0.76 -0.75 4.18 4.52 1jxvA1 ILE 110 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 1jxvA1 ILE 110 HG12 0.01 0.09 -0.14 -0.04 1.49 1.40 1jxvA1 ILE 110 HG13 0.02 -0.02 -0.35 -0.04 1.21 0.82 1jxvA1 ILE 110 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 1jxvA1 ILE 110 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.80 1jxvA1 GLN 111 H 0.00 0.16 0.18 -0.55 8.47 8.27 1jxvA1 GLN 111 HA -0.02 0.20 0.78 -0.75 4.36 4.58 1jxvA1 GLN 111 HB2 -0.02 0.08 -0.05 -0.04 2.15 2.13 1jxvA1 GLN 111 HB3 -0.03 -0.02 0.07 -0.04 2.02 1.99 1jxvA1 GLN 111 HG2 -0.05 -0.26 -0.02 -0.04 2.40 2.03 1jxvA1 GLN 111 HG3 -0.03 0.09 0.03 -0.04 2.39 2.44 1jxvA1 GLN 111 HE21 -0.03 0.04 -0.02 -0.04 6.97 6.92 1jxvA1 GLN 111 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.64 1jxvA1 VAL 112 H -0.03 0.17 0.17 -0.55 8.24 8.00 1jxvA1 VAL 112 HA -0.01 0.23 0.22 -0.75 4.13 3.81 1jxvA1 VAL 112 HB -0.03 -0.05 0.17 -0.04 2.12 2.17 1jxvA1 VAL 112 HG13 -0.08 -0.00 0.01 -0.04 0.97 0.86 1jxvA1 VAL 112 HG23 -0.04 0.06 -0.03 -0.04 0.95 0.90 1jxvA1 GLY 113 H -0.07 0.00 -0.33 -0.55 8.43 7.49 1jxvA1 GLY 113 HA2 -0.11 0.10 0.32 -0.51 4.01 3.81 1jxvA1 GLY 113 HA3 -0.13 0.00 0.21 -0.51 4.01 3.58 1jxvA1 ARG 114 H -0.06 0.31 -0.42 -0.55 8.46 7.74 1jxvA1 ARG 114 HA -0.07 0.10 0.73 -0.75 4.34 4.35 1jxvA1 ARG 114 HB2 -0.03 -0.05 0.22 -0.04 1.90 1.99 1jxvA1 ARG 114 HB3 -0.00 0.00 0.16 -0.04 1.80 1.92 1jxvA1 ARG 114 HG2 -0.17 -0.09 -0.37 -0.04 1.67 1.00 1jxvA1 ARG 114 HG3 -0.07 0.01 -0.02 -0.04 1.67 1.55 1jxvA1 ARG 114 HD2 -0.09 0.02 -0.01 -0.04 3.22 3.09 1jxvA1 ARG 114 HD3 -0.07 -0.06 0.06 -0.04 3.22 3.10 1jxvA1 ASN 115 H 0.06 0.19 -0.19 -0.55 8.53 8.04 1jxvA1 ASN 115 HA 0.05 0.20 0.76 -0.75 4.76 5.01 1jxvA1 ASN 115 HB2 0.05 0.06 0.14 -0.04 2.88 3.09 1jxvA1 ASN 115 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.73 1jxvA1 ASN 115 HD21 0.10 -0.12 0.09 -0.04 7.03 7.06 1jxvA1 ASN 115 HD22 0.05 0.44 0.22 -0.04 7.74 8.41 1jxvA1 ILE 116 H 0.11 -0.01 -0.26 -0.55 8.25 7.54 1jxvA1 ILE 116 HA 0.10 -0.15 0.20 -0.75 4.18 3.57 1jxvA1 ILE 116 HB 0.09 0.01 -0.61 -0.04 1.89 1.34 1jxvA1 ILE 116 HG12 0.07 0.11 -0.17 -0.04 1.49 1.45 1jxvA1 ILE 116 HG13 0.06 -0.18 -0.07 -0.04 1.21 0.98 1jxvA1 ILE 116 HG23 0.10 0.04 -0.28 -0.04 0.93 0.75 1jxvA1 ILE 116 HD13 0.07 0.02 -0.20 -0.04 0.88 0.73 1jxvA1 ILE 117 H 0.10 0.76 0.36 -0.55 8.25 8.92 1jxvA1 ILE 117 HA 0.07 0.10 1.09 -0.75 4.18 4.69 1jxvA1 ILE 117 HB 0.07 -0.05 -0.37 -0.04 1.89 1.51 1jxvA1 ILE 117 HG12 0.01 0.03 -0.12 -0.04 1.49 1.37 1jxvA1 ILE 117 HG13 0.01 0.05 -0.05 -0.04 1.21 1.17 1jxvA1 ILE 117 HG23 0.07 0.03 -0.09 -0.04 0.93 0.90 1jxvA1 ILE 117 HD13 0.08 -0.02 -0.13 -0.04 0.88 0.77 1jxvA1 HIS 118 H 0.07 0.74 0.40 -0.55 8.41 9.07 1jxvA1 HIS 118 HA 0.10 0.17 0.77 -0.75 4.63 4.92 1jxvA1 HIS 118 HB2 0.18 0.03 -0.00 -0.04 3.26 3.43 1jxvA1 HIS 118 HB3 0.01 -0.04 0.11 -0.04 3.20 3.23 1jxvA1 HIS 118 HD2 0.16 -0.08 -0.32 -0.04 6.97 6.68 1jxvA1 HIS 118 HE1 0.18 -0.06 -0.11 -0.04 7.75 7.71 1jxvA1 GLY 119 H -0.39 0.26 0.11 -0.55 8.43 7.86 1jxvA1 GLY 119 HA2 -0.30 0.30 0.93 -0.51 4.01 4.43 1jxvA1 GLY 119 HA3 -0.17 0.05 0.27 -0.51 4.01 3.65 1jxvA1 SER 120 H -0.03 0.41 0.23 -0.55 8.46 8.52 1jxvA1 SER 120 HA 0.14 0.01 0.45 -0.75 4.49 4.34 1jxvA1 SER 120 HB2 0.06 -0.02 0.16 -0.04 3.95 4.11 1jxvA1 SER 120 HB3 0.09 -0.06 0.03 -0.04 3.93 3.95 1jxvA1 ASP 121 H 0.09 0.05 0.22 -0.55 8.40 8.21 1jxvA1 ASP 121 HA 0.03 0.27 0.59 -0.75 4.63 4.76 1jxvA1 ASP 121 HB2 0.05 0.03 0.14 -0.04 2.71 2.88 1jxvA1 ASP 121 HB3 0.08 0.09 0.12 -0.04 2.70 2.94 1jxvA1 SER 122 H 0.05 0.05 0.06 -0.55 8.46 8.08 1jxvA1 SER 122 HA 0.03 0.26 0.72 -0.75 4.49 4.75 1jxvA1 SER 122 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 1jxvA1 SER 122 HB3 0.03 0.20 -0.16 -0.04 3.93 3.96 1jxvA1 VAL 123 H 0.02 0.26 0.16 -0.55 8.24 8.14 1jxvA1 VAL 123 HA 0.02 0.14 0.49 -0.75 4.13 4.02 1jxvA1 VAL 123 HB 0.02 0.02 0.12 -0.04 2.12 2.23 1jxvA1 VAL 123 HG13 0.01 0.03 0.04 -0.04 0.97 1.01 1jxvA1 VAL 123 HG23 0.02 0.01 0.11 -0.04 0.95 1.04 1jxvA1 GLU 124 H 0.02 0.05 -0.19 -0.55 8.60 7.94 1jxvA1 GLU 124 HA 0.02 0.18 0.46 -0.75 4.29 4.20 1jxvA1 GLU 124 HB2 0.02 0.10 0.09 -0.04 2.09 2.25 1jxvA1 GLU 124 HB3 0.02 0.01 0.10 -0.04 1.99 2.07 1jxvA1 GLU 124 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 1jxvA1 GLU 124 HG3 0.03 -0.21 0.06 -0.04 2.34 2.17 1jxvA1 SER 125 H 0.04 -0.00 -0.13 -0.55 8.46 7.82 1jxvA1 SER 125 HA 0.03 0.15 0.40 -0.75 4.49 4.31 1jxvA1 SER 125 HB2 0.06 0.09 0.14 -0.04 3.95 4.20 1jxvA1 SER 125 HB3 0.04 0.07 0.12 -0.04 3.93 4.13 1jxvA1 ALA 126 H 0.05 0.51 -0.25 -0.55 8.40 8.17 1jxvA1 ALA 126 HA 0.12 -0.06 0.41 -0.75 4.34 4.06 1jxvA1 ALA 126 HB3 0.06 0.07 0.20 -0.04 1.41 1.69 1jxvA1 GLU 127 H 0.04 0.39 -0.17 -0.55 8.60 8.31 1jxvA1 GLU 127 HA 0.03 0.04 0.32 -0.75 4.29 3.93 1jxvA1 GLU 127 HB2 0.02 0.09 0.23 -0.04 2.09 2.40 1jxvA1 GLU 127 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 1jxvA1 GLU 127 HG2 0.02 0.22 0.16 -0.04 2.34 2.70 1jxvA1 GLU 127 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1jxvA1 LYS 128 H 0.03 0.41 -0.14 -0.55 8.42 8.17 1jxvA1 LYS 128 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1jxvA1 LYS 128 HB2 0.02 0.02 0.19 -0.04 1.87 2.05 1jxvA1 LYS 128 HB3 0.01 0.06 0.08 -0.04 1.79 1.89 1jxvA1 LYS 128 HG2 -0.01 0.01 0.00 -0.04 1.46 1.43 1jxvA1 LYS 128 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1jxvA1 LYS 128 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1jxvA1 LYS 128 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 1jxvA1 LYS 128 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 1jxvA1 LYS 128 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1jxvA1 GLU 129 H 0.03 0.55 -0.12 -0.55 8.60 8.52 1jxvA1 GLU 129 HA 0.07 0.04 0.29 -0.75 4.29 3.94 1jxvA1 GLU 129 HB2 0.03 0.02 0.18 -0.04 2.09 2.29 1jxvA1 GLU 129 HB3 -0.61 -0.03 0.01 -0.04 1.99 1.32 1jxvA1 GLU 129 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1jxvA1 GLU 129 HG3 0.01 0.04 0.08 -0.04 2.34 2.42 1jxvA1 ILE 130 H 0.04 0.65 -0.01 -0.55 8.25 8.38 1jxvA1 ILE 130 HA 0.19 -0.00 0.29 -0.75 4.18 3.90 1jxvA1 ILE 130 HB 0.06 0.06 0.09 -0.04 1.89 2.06 1jxvA1 ILE 130 HG12 0.11 -0.01 -0.10 -0.04 1.49 1.45 1jxvA1 ILE 130 HG13 0.13 0.07 -0.02 -0.04 1.21 1.36 1jxvA1 ILE 130 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 1jxvA1 ILE 130 HD13 0.03 -0.03 -0.30 -0.04 0.88 0.53 1jxvA1 GLY 131 H 0.05 0.44 -0.30 -0.55 8.43 8.08 1jxvA1 GLY 131 HA2 0.06 0.07 0.27 -0.51 4.01 3.90 1jxvA1 GLY 131 HA3 0.03 0.02 0.30 -0.51 4.01 3.86 1jxvA1 LEU 132 H 0.05 0.39 -0.16 -0.55 8.37 8.10 1jxvA1 LEU 132 HA -0.08 0.01 0.42 -0.75 4.35 3.94 1jxvA1 LEU 132 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 1jxvA1 LEU 132 HB3 0.07 0.04 0.10 -0.04 1.64 1.81 1jxvA1 LEU 132 HG -0.50 -0.02 -0.17 -0.04 1.64 0.91 1jxvA1 LEU 132 HD13 -0.16 -0.02 0.02 -0.04 0.93 0.73 1jxvA1 LEU 132 HD23 -0.07 0.00 -0.14 -0.04 0.89 0.65 1jxvA1 TRP 133 H 0.23 0.44 -0.23 -0.55 7.97 7.87 1jxvA1 TRP 133 HA -0.21 0.08 0.65 -0.75 4.62 4.39 1jxvA1 TRP 133 HB2 -0.13 0.10 -0.01 -0.04 3.23 3.15 1jxvA1 TRP 133 HB3 -0.15 -0.09 -0.06 -0.04 3.23 2.89 1jxvA1 TRP 133 HD1 -0.51 0.21 0.03 -0.04 7.22 6.92 1jxvA1 TRP 133 HE1 -0.03 -0.04 -0.08 -0.04 10.20 10.01 1jxvA1 TRP 133 HE3 -0.07 0.01 -0.06 -0.04 7.59 7.43 1jxvA1 TRP 133 HZ2 -0.74 -0.01 -0.11 -0.04 7.44 6.54 1jxvA1 TRP 133 HZ3 -0.05 -0.03 -0.10 -0.04 7.13 6.91 1jxvA1 TRP 133 HH2 -0.13 0.03 -0.08 -0.04 7.19 6.97 1jxvA1 PHE 134 H 0.24 0.62 -0.02 -0.55 8.34 8.63 1jxvA1 PHE 134 HA 0.02 0.10 0.97 -0.75 4.62 4.96 1jxvA1 PHE 134 HB2 0.07 0.12 -0.01 -0.04 3.15 3.29 1jxvA1 PHE 134 HB3 0.06 0.05 -0.24 -0.04 3.06 2.89 1jxvA1 PHE 134 HD2 0.14 0.02 -0.19 -0.04 7.28 7.20 1jxvA1 PHE 134 HE2 0.17 -0.03 -0.29 -0.04 7.38 7.18 1jxvA1 PHE 134 HZ 0.03 0.23 -0.59 -0.04 7.32 6.94 1jxvA1 HIS 135 H 0.04 0.10 0.10 -0.55 8.41 8.11 1jxvA1 HIS 135 HA 0.07 0.21 0.67 -0.75 4.63 4.83 1jxvA1 HIS 135 HB2 0.07 -0.03 0.10 -0.04 3.26 3.36 1jxvA1 HIS 135 HB3 0.05 -0.06 0.05 -0.04 3.20 3.20 1jxvA1 HIS 135 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 1jxvA1 HIS 135 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 1jxvA1 PRO 136 HA 0.09 0.12 0.24 -0.51 4.44 4.39 1jxvA1 PRO 136 HB2 0.05 0.04 0.03 -0.04 2.28 2.36 1jxvA1 PRO 136 HB3 0.06 0.05 0.10 -0.04 2.02 2.18 1jxvA1 PRO 136 HG2 0.07 -0.01 0.10 -0.04 2.03 2.16 1jxvA1 PRO 136 HG3 0.07 0.06 0.09 -0.04 2.03 2.20 1jxvA1 PRO 136 HD2 0.18 0.06 0.25 -0.04 3.68 4.14 1jxvA1 PRO 136 HD3 0.11 0.27 0.20 -0.04 3.65 4.19 1jxvA1 GLU 137 H 0.11 0.07 -0.34 -0.55 8.60 7.89 1jxvA1 GLU 137 HA 0.05 0.20 0.55 -0.75 4.29 4.34 1jxvA1 GLU 137 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 1jxvA1 GLU 137 HB3 0.03 -0.00 0.05 -0.04 1.99 2.03 1jxvA1 GLU 137 HG2 0.06 0.01 -0.13 -0.04 2.34 2.25 1jxvA1 GLU 137 HG3 0.00 0.02 -0.03 -0.04 2.34 2.28 1jxvA1 GLU 138 H 0.17 0.50 -0.40 -0.55 8.60 8.33 1jxvA1 GLU 138 HA 0.12 0.13 0.74 -0.75 4.29 4.53 1jxvA1 GLU 138 HB2 0.36 0.20 0.06 -0.04 2.09 2.67 1jxvA1 GLU 138 HB3 0.36 -0.04 0.10 -0.04 1.99 2.38 1jxvA1 GLU 138 HG2 0.15 0.03 0.02 -0.04 2.34 2.50 1jxvA1 GLU 138 HG3 0.21 -0.11 -0.05 -0.04 2.34 2.35 1jxvA1 LEU 139 H 0.07 0.26 -0.37 -0.55 8.37 7.78 1jxvA1 LEU 139 HA -0.06 0.24 0.83 -0.75 4.35 4.60 1jxvA1 LEU 139 HB2 -0.00 0.09 0.11 -0.04 1.64 1.80 1jxvA1 LEU 139 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.43 1jxvA1 LEU 139 HG 0.04 0.03 -0.17 -0.04 1.64 1.50 1jxvA1 LEU 139 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 1jxvA1 LEU 139 HD23 -0.36 0.00 -0.27 -0.04 0.89 0.22 1jxvA1 VAL 140 H -0.01 0.77 0.31 -0.55 8.24 8.75 1jxvA1 VAL 140 HA 0.05 0.09 0.66 -0.75 4.13 4.17 1jxvA1 VAL 140 HB 0.11 0.02 0.08 -0.04 2.12 2.29 1jxvA1 VAL 140 HG13 0.09 -0.02 -0.17 -0.04 0.97 0.84 1jxvA1 VAL 140 HG23 0.02 0.03 -0.08 -0.04 0.95 0.89 1jxvA1 ASP 141 H 0.07 0.17 0.17 -0.55 8.40 8.26 1jxvA1 ASP 141 HA -0.02 0.16 0.89 -0.75 4.63 4.91 1jxvA1 ASP 141 HB2 0.03 -0.02 0.14 -0.04 2.71 2.82 1jxvA1 ASP 141 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 1jxvA1 TYR 142 H -0.24 0.36 0.21 -0.55 8.29 8.08 1jxvA1 TYR 142 HA 0.01 0.07 0.27 -0.75 4.56 4.15 1jxvA1 TYR 142 HB2 0.01 -0.04 0.09 -0.04 3.06 3.08 1jxvA1 TYR 142 HB3 0.00 0.14 0.03 -0.04 2.98 3.11 1jxvA1 TYR 142 HD2 0.01 0.00 -0.48 -0.04 7.15 6.64 1jxvA1 TYR 142 HE2 -0.01 0.08 -0.05 -0.04 6.85 6.83 1jxvA1 THR 143 H 0.16 0.19 0.12 -0.55 8.28 8.20 1jxvA1 THR 143 HA -0.02 0.17 0.91 -0.75 4.39 4.70 1jxvA1 THR 143 HB 0.07 -0.02 0.10 -0.04 4.32 4.43 1jxvA1 THR 143 HG23 0.04 0.05 -0.07 -0.04 1.22 1.20 1jxvA1 SER 144 H 0.03 0.18 0.15 -0.55 8.46 8.27 1jxvA1 SER 144 HA 0.19 0.12 0.60 -0.75 4.49 4.65 1jxvA1 SER 144 HB2 0.11 0.15 0.10 -0.04 3.95 4.27 1jxvA1 SER 144 HB3 0.10 0.00 0.12 -0.04 3.93 4.11 1jxvA1 CYS 145 H 0.12 0.21 0.20 -0.55 8.50 8.49 1jxvA1 CYS 145 HA 0.10 0.11 0.43 -0.75 4.58 4.46 1jxvA1 CYS 145 HB2 0.10 0.03 0.11 -0.04 2.97 3.17 1jxvA1 CYS 145 HB3 0.09 0.04 0.15 -0.04 2.97 3.21 1jxvA1 ALA 146 H 0.12 0.02 -0.45 -0.55 8.40 7.55 1jxvA1 ALA 146 HA 0.31 0.21 0.54 -0.75 4.34 4.65 1jxvA1 ALA 146 HB3 0.12 0.04 0.02 -0.04 1.41 1.55 1jxvA1 GLN 147 H 0.10 0.46 -0.34 -0.55 8.47 8.14 1jxvA1 GLN 147 HA 0.09 0.07 0.21 -0.75 4.36 3.98 1jxvA1 GLN 147 HB2 0.10 -0.05 0.14 -0.04 2.15 2.30 1jxvA1 GLN 147 HB3 0.06 0.12 0.12 -0.04 2.02 2.27 1jxvA1 GLN 147 HG2 0.04 0.01 -0.13 -0.04 2.40 2.28 1jxvA1 GLN 147 HG3 0.15 -0.01 -0.26 -0.04 2.39 2.22 1jxvA1 GLN 147 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1jxvA1 GLN 147 HE22 0.35 -0.02 0.01 -0.04 7.69 7.99 1jxvA1 ASN 148 H -0.08 0.16 -0.14 -0.55 8.53 7.93 1jxvA1 ASN 148 HA -0.15 0.23 0.60 -0.75 4.76 4.68 1jxvA1 ASN 148 HB2 -0.54 0.01 0.04 -0.04 2.88 2.35 1jxvA1 ASN 148 HB3 -0.51 0.01 0.13 -0.04 2.79 2.38 1jxvA1 ASN 148 HD21 -0.08 -0.01 0.01 -0.04 7.03 6.91 1jxvA1 ASN 148 HD22 -0.16 0.02 0.02 -0.04 7.74 7.58 1jxvA1 TRP 149 H 0.02 0.39 -0.35 -0.55 7.97 7.48 1jxvA1 TRP 149 HA -0.02 0.14 0.76 -0.75 4.62 4.75 1jxvA1 TRP 149 HB2 -0.03 0.10 0.09 -0.04 3.23 3.35 1jxvA1 TRP 149 HB3 -0.03 -0.02 0.10 -0.04 3.23 3.24 1jxvA1 TRP 149 HD1 0.00 0.01 0.01 -0.04 7.22 7.20 1jxvA1 TRP 149 HE1 0.01 -0.00 -0.02 -0.04 10.20 10.14 1jxvA1 TRP 149 HE3 -0.02 0.04 0.04 -0.04 7.59 7.60 1jxvA1 TRP 149 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 1jxvA1 TRP 149 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.06 1jxvA1 TRP 149 HH2 -0.00 -0.03 -0.01 -0.04 7.19 7.11 1jxvA1 ILE 150 H -0.01 0.13 -0.11 -0.55 8.25 7.72 1jxvA1 ILE 150 HA -0.16 0.16 0.85 -0.75 4.18 4.29 1jxvA1 ILE 150 HB -0.32 -0.01 0.12 -0.04 1.89 1.64 1jxvA1 ILE 150 HG12 -0.11 0.06 0.00 -0.04 1.49 1.40 1jxvA1 ILE 150 HG13 0.01 0.04 -0.13 -0.04 1.21 1.09 1jxvA1 ILE 150 HG23 -0.77 0.02 0.02 -0.04 0.93 0.16 1jxvA1 ILE 150 HD13 -0.01 -0.00 -0.08 -0.04 0.88 0.75 1jxvA1 TYR 151 H -0.03 0.54 0.17 -0.55 8.29 8.42 1jxvA1 TYR 151 HA -0.01 0.11 0.86 -0.75 4.56 4.77 1jxvA1 TYR 151 HB2 -0.02 0.03 0.06 -0.04 3.06 3.08 1jxvA1 TYR 151 HB3 -0.01 0.02 0.01 -0.04 2.98 2.95 1jxvA1 TYR 151 HD2 0.01 0.01 0.05 -0.04 7.15 7.18 1jxvA1 TYR 151 HE2 0.05 -0.01 0.04 -0.04 6.85 6.89 1jxvA1 GLU 152 H 0.10 0.10 0.03 -0.55 8.60 8.29 1jxvA1 GLU 152 HA -0.03 0.22 0.38 -0.75 4.29 4.10 1jxvA1 GLU 152 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 1jxvA1 GLU 152 HB3 -0.01 0.02 0.07 -0.04 1.99 2.04 1jxvA1 GLU 152 HG2 0.01 0.06 -0.01 -0.04 2.34 2.35 1jxvA1 GLU 152 HG3 0.04 -0.02 0.05 -0.04 2.34 2.36