============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 5 0.900 8.493 22.278 63.493 -99.200 -91.000 PHE 7 1.000 9.520 15.224 65.016 -99.200 -91.000 HIS 10 0.900 19.261 11.210 66.433 -99.200 -91.000 PHE 12 1.000 15.670 5.756 74.679 -99.200 -91.000 TYR 27 0.840 16.688 5.562 79.772 -99.200 -91.000 HIS 34 0.900 25.818 8.201 60.531 -99.200 -91.000 HIS 42 0.900 21.327 16.177 66.177 -99.200 -91.000 PHE 61 1.000 26.542 22.133 60.623 -99.200 -91.000 PHE 68 1.000 30.764 20.336 58.799 -99.200 -91.000 TRP 81 1.040 23.868 32.467 67.654 -99.200 -91.000 TRP6 81 1.020 21.719 33.182 66.980 -99.200 -91.000 TYR 89 0.840 17.876 36.437 59.885 -99.200 -91.000 HIS 107 0.900 19.043 15.266 84.585 -99.200 -91.000 PHE 113 1.000 25.778 22.722 79.707 -99.200 -91.000 HIS 121 0.900 19.550 39.023 78.356 -99.200 -91.000 PHE 136 1.000 9.059 7.548 67.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gx1A1 GLU 0 HA 0.04 0.01 0.09 -0.75 4.29 3.67 1gx1A1 GLU 0 HB2 0.04 -0.05 0.05 -0.04 2.09 2.09 1gx1A1 GLU 0 HB3 0.10 0.06 0.01 -0.04 1.99 2.11 1gx1A1 GLU 0 HG2 0.04 -0.02 0.05 -0.04 2.34 2.37 1gx1A1 GLU 0 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1gx1A1 ARG 2 HA 0.02 -0.14 0.37 -0.75 4.34 3.83 1gx1A1 ARG 2 HB2 -0.05 -0.05 -0.03 -0.04 1.90 1.72 1gx1A1 ARG 2 HB3 -0.04 0.18 0.03 -0.04 1.80 1.92 1gx1A1 ARG 2 HG2 0.06 -0.09 0.04 -0.04 1.67 1.64 1gx1A1 ARG 2 HG3 0.12 -0.06 -0.33 -0.04 1.67 1.36 1gx1A1 ARG 2 HD2 0.19 -0.08 -0.06 -0.04 3.22 3.23 1gx1A1 ARG 2 HD3 0.21 0.01 -0.14 -0.04 3.22 3.27 1gx1A1 ILE 3 H 0.01 0.08 0.24 -0.55 8.25 8.02 1gx1A1 ILE 3 HA 0.01 0.40 1.14 -0.75 4.18 4.98 1gx1A1 ILE 3 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 1gx1A1 ILE 3 HG12 0.04 -0.00 0.00 -0.04 1.49 1.49 1gx1A1 ILE 3 HG13 0.03 0.08 0.17 -0.04 1.21 1.45 1gx1A1 ILE 3 HG23 0.01 -0.02 0.03 -0.04 0.93 0.91 1gx1A1 ILE 3 HD13 0.02 -0.03 -0.00 -0.04 0.88 0.83 1gx1A1 GLY 4 H 0.03 0.42 0.48 -0.55 8.43 8.81 1gx1A1 GLY 4 HA2 0.04 0.12 0.67 -0.51 4.01 4.33 1gx1A1 GLY 4 HA3 0.02 0.23 0.43 -0.51 4.01 4.18 1gx1A1 HIS 5 H 0.11 0.33 0.29 -0.55 8.41 8.59 1gx1A1 HIS 5 HA 0.02 0.31 1.16 -0.75 4.63 5.37 1gx1A1 HIS 5 HB2 0.01 0.03 -0.05 -0.04 3.26 3.21 1gx1A1 HIS 5 HB3 0.02 -0.03 0.06 -0.04 3.20 3.20 1gx1A1 HIS 5 HD2 0.03 0.00 0.05 -0.04 6.97 7.01 1gx1A1 HIS 5 HE1 0.05 -0.07 -0.16 -0.04 7.75 7.52 1gx1A1 GLY 6 H -0.58 0.61 0.44 -0.55 8.43 8.36 1gx1A1 GLY 6 HA2 -0.07 0.14 0.79 -0.51 4.01 4.37 1gx1A1 GLY 6 HA3 -0.10 0.16 0.36 -0.51 4.01 3.91 1gx1A1 PHE 7 H 0.07 0.29 0.25 -0.55 8.34 8.40 1gx1A1 PHE 7 HA -0.06 0.34 1.03 -0.75 4.62 5.18 1gx1A1 PHE 7 HB2 0.12 0.04 -0.08 -0.04 3.15 3.19 1gx1A1 PHE 7 HB3 0.07 -0.03 0.09 -0.04 3.06 3.14 1gx1A1 PHE 7 HD2 0.04 0.00 -0.03 -0.04 7.28 7.25 1gx1A1 PHE 7 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.28 1gx1A1 PHE 7 HZ 0.13 -0.05 -0.05 -0.04 7.32 7.31 1gx1A1 ASP 8 H -0.68 0.62 0.44 -0.55 8.40 8.23 1gx1A1 ASP 8 HA -0.29 0.13 0.55 -0.75 4.63 4.26 1gx1A1 ASP 8 HB2 -0.06 -0.00 -0.21 -0.04 2.71 2.40 1gx1A1 ASP 8 HB3 -0.13 0.01 0.03 -0.04 2.70 2.58 1gx1A1 VAL 9 H -0.36 0.28 0.22 -0.55 8.24 7.84 1gx1A1 VAL 9 HA -0.21 0.32 1.01 -0.75 4.13 4.50 1gx1A1 VAL 9 HB -0.20 -0.03 0.05 -0.04 2.12 1.90 1gx1A1 VAL 9 HG13 -0.19 0.00 -0.20 -0.04 0.97 0.55 1gx1A1 VAL 9 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.69 1gx1A1 HIS 10 H -0.12 0.56 0.38 -0.55 8.41 8.69 1gx1A1 HIS 10 HA -0.10 0.12 0.62 -0.75 4.63 4.52 1gx1A1 HIS 10 HB2 -0.14 -0.03 0.12 -0.04 3.26 3.17 1gx1A1 HIS 10 HB3 -0.10 0.19 0.14 -0.04 3.20 3.38 1gx1A1 HIS 10 HD2 -0.12 -0.12 -0.33 -0.04 6.97 6.35 1gx1A1 HIS 10 HE1 0.07 -0.06 0.06 -0.04 7.75 7.78 1gx1A1 ALA 11 H 0.00 0.17 0.21 -0.55 8.40 8.24 1gx1A1 ALA 11 HA -0.12 0.12 1.01 -0.75 4.34 4.60 1gx1A1 ALA 11 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 1gx1A1 PHE 12 H 0.02 0.58 0.35 -0.55 8.34 8.74 1gx1A1 PHE 12 HA 0.06 0.23 0.75 -0.75 4.62 4.91 1gx1A1 PHE 12 HB2 0.08 0.06 0.09 -0.04 3.15 3.33 1gx1A1 PHE 12 HB3 0.09 -0.02 0.00 -0.04 3.06 3.09 1gx1A1 PHE 12 HD2 0.13 0.22 -0.37 -0.04 7.28 7.22 1gx1A1 PHE 12 HE2 0.03 -0.06 -0.13 -0.04 7.38 7.18 1gx1A1 PHE 12 HZ -0.09 0.13 0.00 -0.04 7.32 7.32 1gx1A1 GLY 13 H 0.21 0.70 0.12 -0.55 8.43 8.91 1gx1A1 GLY 13 HA2 0.08 0.03 0.29 -0.51 4.01 3.90 1gx1A1 GLY 13 HA3 0.07 0.03 0.43 -0.51 4.01 4.02 1gx1A1 GLY 14 H 0.03 0.09 0.12 -0.55 8.43 8.12 1gx1A1 GLY 14 HA2 0.01 0.01 0.35 -0.51 4.01 3.88 1gx1A1 GLY 14 HA3 0.02 0.13 0.51 -0.51 4.01 4.16 1gx1A1 GLU 15 H 0.01 0.13 0.19 -0.55 8.60 8.38 1gx1A1 GLU 15 HA -0.01 0.20 0.69 -0.75 4.29 4.42 1gx1A1 GLU 15 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1gx1A1 GLU 15 HB3 -0.00 -0.10 0.07 -0.04 1.99 1.91 1gx1A1 GLU 15 HG2 0.00 -0.11 0.09 -0.04 2.34 2.29 1gx1A1 GLU 15 HG3 0.00 0.41 -0.13 -0.04 2.34 2.58 1gx1A1 GLY 16 H -0.01 0.13 -0.10 -0.55 8.43 7.91 1gx1A1 GLY 16 HA2 0.06 0.15 0.10 -0.51 4.01 3.82 1gx1A1 GLY 16 HA3 0.04 0.15 0.23 -0.51 4.01 3.93 1gx1A1 PRO 17 HA 0.06 0.03 0.38 -0.51 4.44 4.41 1gx1A1 PRO 17 HB2 0.00 0.09 -0.10 -0.04 2.28 2.23 1gx1A1 PRO 17 HB3 0.01 -0.06 -0.19 -0.04 2.02 1.73 1gx1A1 PRO 17 HG2 0.00 0.01 -0.12 -0.04 2.03 1.88 1gx1A1 PRO 17 HG3 0.00 -0.01 -0.04 -0.04 2.03 1.94 1gx1A1 PRO 17 HD2 0.01 0.13 0.35 -0.04 3.68 4.13 1gx1A1 PRO 17 HD3 0.01 0.03 0.09 -0.04 3.65 3.74 1gx1A1 ILE 18 H 0.05 0.56 0.28 -0.55 8.25 8.58 1gx1A1 ILE 18 HA 0.05 0.17 0.98 -0.75 4.18 4.62 1gx1A1 ILE 18 HB 0.04 -0.05 0.01 -0.04 1.89 1.86 1gx1A1 ILE 18 HG12 0.00 0.17 0.09 -0.04 1.49 1.71 1gx1A1 ILE 18 HG13 -0.03 -0.09 -0.30 -0.04 1.21 0.75 1gx1A1 ILE 18 HG23 0.27 -0.00 -0.12 -0.04 0.93 1.04 1gx1A1 ILE 18 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 1gx1A1 ILE 19 H -0.03 0.25 0.09 -0.55 8.25 8.01 1gx1A1 ILE 19 HA -0.03 0.39 0.88 -0.75 4.18 4.67 1gx1A1 ILE 19 HB -0.06 0.02 0.04 -0.04 1.89 1.85 1gx1A1 ILE 19 HG12 -0.02 0.04 -0.27 -0.04 1.49 1.20 1gx1A1 ILE 19 HG13 -0.02 0.05 -0.43 -0.04 1.21 0.77 1gx1A1 ILE 19 HG23 -0.04 -0.05 -0.36 -0.04 0.93 0.43 1gx1A1 ILE 19 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.74 1gx1A1 ILE 20 H -0.03 0.79 0.11 -0.55 8.25 8.57 1gx1A1 ILE 20 HA -0.06 -0.08 0.85 -0.75 4.18 4.14 1gx1A1 ILE 20 HB -0.03 0.14 -0.02 -0.04 1.89 1.93 1gx1A1 ILE 20 HG12 -0.04 -0.08 -0.68 -0.04 1.49 0.65 1gx1A1 ILE 20 HG13 -0.05 0.11 -0.19 -0.04 1.21 1.04 1gx1A1 ILE 20 HG23 -0.03 -0.02 -0.18 -0.04 0.93 0.66 1gx1A1 ILE 20 HD13 -0.06 0.00 -0.05 -0.04 0.88 0.74 1gx1A1 GLY 21 H -0.04 -0.06 0.04 -0.55 8.43 7.83 1gx1A1 GLY 21 HA2 0.01 -0.01 0.18 -0.51 4.01 3.68 1gx1A1 GLY 21 HA3 0.03 0.23 0.22 -0.51 4.01 3.98 1gx1A1 GLY 22 H -0.01 -0.09 -0.45 -0.55 8.43 7.33 1gx1A1 GLY 22 HA2 -0.04 -0.10 0.13 -0.51 4.01 3.49 1gx1A1 GLY 22 HA3 0.03 0.16 0.37 -0.51 4.01 4.05 1gx1A1 VAL 23 H 0.08 0.47 -0.50 -0.55 8.24 7.74 1gx1A1 VAL 23 HA 0.22 0.15 0.77 -0.75 4.13 4.53 1gx1A1 VAL 23 HB 0.05 0.09 0.03 -0.04 2.12 2.24 1gx1A1 VAL 23 HG13 0.04 0.00 -0.18 -0.04 0.97 0.79 1gx1A1 VAL 23 HG23 0.15 0.06 -0.10 -0.04 0.95 1.01 1gx1A1 ARG 24 H 0.05 0.16 0.14 -0.55 8.46 8.25 1gx1A1 ARG 24 HA -0.03 0.23 0.81 -0.75 4.34 4.60 1gx1A1 ARG 24 HB2 0.01 -0.02 0.14 -0.04 1.90 1.99 1gx1A1 ARG 24 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.74 1gx1A1 ARG 24 HG2 -0.01 0.02 -0.10 -0.04 1.67 1.54 1gx1A1 ARG 24 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1gx1A1 ARG 24 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 1gx1A1 ARG 24 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 1gx1A1 ILE 25 H -0.07 0.75 0.31 -0.55 8.25 8.69 1gx1A1 ILE 25 HA -0.28 0.23 1.00 -0.75 4.18 4.38 1gx1A1 ILE 25 HB -0.14 -0.08 0.06 -0.04 1.89 1.69 1gx1A1 ILE 25 HG12 -0.94 0.06 -0.22 -0.04 1.49 0.35 1gx1A1 ILE 25 HG13 -0.22 0.02 -0.48 -0.04 1.21 0.49 1gx1A1 ILE 25 HG23 -0.25 0.05 -0.11 -0.04 0.93 0.58 1gx1A1 ILE 25 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.55 1gx1A1 PRO 26 HA 0.04 -0.01 0.50 -0.51 4.44 4.46 1gx1A1 PRO 26 HB2 0.06 -0.00 0.05 -0.04 2.28 2.35 1gx1A1 PRO 26 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1gx1A1 PRO 26 HG2 0.05 0.04 0.08 -0.04 2.03 2.16 1gx1A1 PRO 26 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1gx1A1 PRO 26 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1gx1A1 PRO 26 HD3 -0.06 0.29 0.22 -0.04 3.65 4.07 1gx1A1 TYR 27 H 0.08 0.26 0.27 -0.55 8.29 8.35 1gx1A1 TYR 27 HA -0.04 0.05 0.53 -0.75 4.56 4.35 1gx1A1 TYR 27 HB2 -0.02 0.14 -0.31 -0.04 3.06 2.83 1gx1A1 TYR 27 HB3 -0.02 0.19 0.01 -0.04 2.98 3.11 1gx1A1 TYR 27 HD2 -0.11 0.16 0.06 -0.04 7.15 7.22 1gx1A1 TYR 27 HE2 -0.78 0.01 -0.06 -0.04 6.85 5.98 1gx1A1 GLU 28 H -0.82 0.15 0.14 -0.55 8.60 7.51 1gx1A1 GLU 28 HA -0.18 0.06 0.43 -0.75 4.29 3.84 1gx1A1 GLU 28 HB2 -0.21 0.01 0.15 -0.04 2.09 2.00 1gx1A1 GLU 28 HB3 -0.35 -0.05 0.15 -0.04 1.99 1.71 1gx1A1 GLU 28 HG2 -0.42 0.06 -0.14 -0.04 2.34 1.81 1gx1A1 GLU 28 HG3 -0.22 -0.00 0.01 -0.04 2.34 2.09 1gx1A1 LYS 29 H -0.43 0.10 -0.27 -0.55 8.42 7.26 1gx1A1 LYS 29 HA -0.05 0.38 0.80 -0.75 4.32 4.70 1gx1A1 LYS 29 HB2 -0.11 -0.01 -0.09 -0.04 1.87 1.63 1gx1A1 LYS 29 HB3 0.05 -0.02 -0.00 -0.04 1.79 1.78 1gx1A1 LYS 29 HG2 -0.15 0.11 -0.23 -0.04 1.46 1.15 1gx1A1 LYS 29 HG3 -0.43 -0.17 -0.26 -0.04 1.46 0.56 1gx1A1 LYS 29 HD2 -0.25 0.06 -0.04 -0.04 1.69 1.41 1gx1A1 LYS 29 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.55 1gx1A1 LYS 29 HE2 -0.14 -0.01 -0.09 -0.04 2.99 2.70 1gx1A1 LYS 29 HE3 -0.12 -0.00 -0.03 -0.04 2.99 2.80 1gx1A1 GLY 30 H 0.08 0.31 -0.53 -0.55 8.43 7.75 1gx1A1 GLY 30 HA2 0.15 0.07 0.44 -0.51 4.01 4.15 1gx1A1 GLY 30 HA3 0.08 0.25 0.12 -0.51 4.01 3.94 1gx1A1 LEU 31 H 0.06 0.21 0.15 -0.55 8.37 8.24 1gx1A1 LEU 31 HA 0.07 0.20 0.88 -0.75 4.35 4.74 1gx1A1 LEU 31 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.71 1gx1A1 LEU 31 HB3 -0.07 0.01 0.00 -0.04 1.64 1.55 1gx1A1 LEU 31 HG 0.09 -0.03 -0.23 -0.04 1.64 1.43 1gx1A1 LEU 31 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.81 1gx1A1 LEU 31 HD23 -0.38 -0.00 -0.26 -0.04 0.89 0.20 1gx1A1 LEU 32 H 0.03 0.72 0.19 -0.55 8.37 8.76 1gx1A1 LEU 32 HA -0.01 0.09 0.46 -0.75 4.35 4.14 1gx1A1 LEU 32 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 1gx1A1 LEU 32 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.46 1gx1A1 LEU 32 HG 0.04 0.05 -0.34 -0.04 1.64 1.35 1gx1A1 LEU 32 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1gx1A1 LEU 32 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 1gx1A1 ALA 33 H -0.05 0.37 0.21 -0.55 8.40 8.38 1gx1A1 ALA 33 HA -0.08 0.02 0.40 -0.75 4.34 3.93 1gx1A1 ALA 33 HB3 -0.20 0.07 -0.12 -0.04 1.41 1.12 1gx1A1 HIS 34 H -0.07 0.13 0.18 -0.55 8.41 8.11 1gx1A1 HIS 34 HA 0.01 0.12 0.56 -0.75 4.63 4.56 1gx1A1 HIS 34 HB2 0.03 -0.08 0.12 -0.04 3.26 3.29 1gx1A1 HIS 34 HB3 0.02 0.08 0.11 -0.04 3.20 3.37 1gx1A1 HIS 34 HD2 0.04 -0.04 0.06 -0.04 6.97 6.99 1gx1A1 HIS 34 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 1gx1A1 SER 35 H 0.03 -0.15 -0.24 -0.55 8.46 7.56 1gx1A1 SER 35 HA 0.04 0.31 0.69 -0.75 4.49 4.77 1gx1A1 SER 35 HB2 0.07 -0.07 0.16 -0.04 3.95 4.07 1gx1A1 SER 35 HB3 0.09 0.11 0.00 -0.04 3.93 4.09 1gx1A1 ASP 36 H -0.01 0.10 0.13 -0.55 8.40 8.07 1gx1A1 ASP 36 HA -0.05 0.30 0.60 -0.75 4.63 4.73 1gx1A1 ASP 36 HB2 -0.06 0.07 0.12 -0.04 2.71 2.79 1gx1A1 ASP 36 HB3 -0.04 0.11 0.10 -0.04 2.70 2.83 1gx1A1 GLY 37 H -0.15 -0.10 -0.37 -0.55 8.43 7.27 1gx1A1 GLY 37 HA2 -0.76 -0.02 0.11 -0.51 4.01 2.84 1gx1A1 GLY 37 HA3 -0.35 0.26 0.17 -0.51 4.01 3.59 1gx1A1 ASP 38 H -0.39 -0.04 -0.22 -0.55 8.40 7.21 1gx1A1 ASP 38 HA -0.19 0.44 0.48 -0.75 4.63 4.61 1gx1A1 ASP 38 HB2 -0.15 0.09 -0.04 -0.04 2.71 2.57 1gx1A1 ASP 38 HB3 -0.25 -0.07 0.13 -0.04 2.70 2.48 1gx1A1 VAL 39 H -0.13 0.42 0.26 -0.55 8.24 8.24 1gx1A1 VAL 39 HA -0.04 0.06 -0.02 -0.75 4.13 3.37 1gx1A1 VAL 39 HB -0.09 0.02 -0.41 -0.04 2.12 1.60 1gx1A1 VAL 39 HG13 -0.04 0.04 -0.30 -0.04 0.97 0.62 1gx1A1 VAL 39 HG23 -0.07 0.03 -0.03 -0.04 0.95 0.84 1gx1A1 ALA 40 H -0.09 0.06 -0.18 -0.55 8.40 7.65 1gx1A1 ALA 40 HA -0.05 0.16 0.37 -0.75 4.34 4.06 1gx1A1 ALA 40 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.31 1gx1A1 LEU 41 H -0.07 -0.04 -0.22 -0.55 8.37 7.50 1gx1A1 LEU 41 HA 0.00 0.17 0.51 -0.75 4.35 4.28 1gx1A1 LEU 41 HB2 -0.02 -0.04 -0.02 -0.04 1.64 1.52 1gx1A1 LEU 41 HB3 0.02 0.12 -0.10 -0.04 1.64 1.64 1gx1A1 LEU 41 HG -0.03 -0.27 -0.05 -0.04 1.64 1.26 1gx1A1 LEU 41 HD13 -0.02 0.03 -0.29 -0.04 0.93 0.61 1gx1A1 LEU 41 HD23 -0.00 0.07 -0.20 -0.04 0.89 0.72 1gx1A1 HIS 42 H -0.02 0.52 -0.20 -0.55 8.41 8.16 1gx1A1 HIS 42 HA 0.01 0.05 0.47 -0.75 4.63 4.41 1gx1A1 HIS 42 HB2 0.03 0.07 0.01 -0.04 3.26 3.33 1gx1A1 HIS 42 HB3 0.03 -0.00 -0.07 -0.04 3.20 3.11 1gx1A1 HIS 42 HD2 -0.01 -0.04 -0.15 -0.04 6.97 6.73 1gx1A1 HIS 42 HE1 -0.06 -0.05 -0.07 -0.04 7.75 7.52 1gx1A1 ALA 43 H 0.03 0.56 -0.23 -0.55 8.40 8.21 1gx1A1 ALA 43 HA -0.01 -0.00 0.18 -0.75 4.34 3.76 1gx1A1 ALA 43 HB3 -0.07 0.03 -0.25 -0.04 1.41 1.08 1gx1A1 LEU 44 H -0.00 0.55 -0.27 -0.55 8.37 8.10 1gx1A1 LEU 44 HA -0.03 0.03 0.30 -0.75 4.35 3.90 1gx1A1 LEU 44 HB2 -0.03 0.02 0.00 -0.04 1.64 1.59 1gx1A1 LEU 44 HB3 -0.01 0.02 0.04 -0.04 1.64 1.64 1gx1A1 LEU 44 HG -0.05 0.01 -0.33 -0.04 1.64 1.23 1gx1A1 LEU 44 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.75 1gx1A1 LEU 44 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.66 1gx1A1 THR 45 H 0.04 0.58 -0.25 -0.55 8.28 8.11 1gx1A1 THR 45 HA 0.05 0.07 0.40 -0.75 4.39 4.16 1gx1A1 THR 45 HB 0.07 0.02 0.12 -0.04 4.32 4.48 1gx1A1 THR 45 HG23 0.14 -0.01 -0.12 -0.04 1.22 1.19 1gx1A1 ASP 46 H 0.03 0.60 -0.22 -0.55 8.40 8.26 1gx1A1 ASP 46 HA 0.02 -0.05 0.35 -0.75 4.63 4.19 1gx1A1 ASP 46 HB2 0.01 0.09 0.21 -0.04 2.71 2.98 1gx1A1 ASP 46 HB3 0.02 0.08 0.10 -0.04 2.70 2.86 1gx1A1 ALA 47 H -0.01 0.49 -0.31 -0.55 8.40 8.02 1gx1A1 ALA 47 HA 0.00 0.05 0.04 -0.75 4.34 3.68 1gx1A1 ALA 47 HB3 -0.03 0.02 -0.33 -0.04 1.41 1.03 1gx1A1 LEU 48 H 0.02 0.54 -0.31 -0.55 8.37 8.07 1gx1A1 LEU 48 HA 0.04 0.07 0.32 -0.75 4.35 4.02 1gx1A1 LEU 48 HB2 0.09 0.04 0.06 -0.04 1.64 1.78 1gx1A1 LEU 48 HB3 0.19 0.02 -0.12 -0.04 1.64 1.69 1gx1A1 LEU 48 HG -0.02 0.03 -0.08 -0.04 1.64 1.53 1gx1A1 LEU 48 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.63 1gx1A1 LEU 48 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.71 1gx1A1 LEU 49 H 0.04 0.64 -0.09 -0.55 8.37 8.41 1gx1A1 LEU 49 HA 0.02 0.07 0.29 -0.75 4.35 3.98 1gx1A1 LEU 49 HB2 0.01 0.04 -0.09 -0.04 1.64 1.56 1gx1A1 LEU 49 HB3 -0.02 -0.09 -0.41 -0.04 1.64 1.08 1gx1A1 LEU 49 HG 0.06 0.10 -0.08 -0.04 1.64 1.68 1gx1A1 LEU 49 HD13 -0.03 -0.04 -0.38 -0.04 0.93 0.44 1gx1A1 LEU 49 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74 1gx1A1 GLY 50 H 0.01 0.57 -0.41 -0.55 8.43 8.06 1gx1A1 GLY 50 HA2 0.00 -0.04 0.45 -0.51 4.01 3.91 1gx1A1 GLY 50 HA3 0.02 0.04 0.39 -0.51 4.01 3.95 1gx1A1 ALA 51 H -0.02 0.48 -0.18 -0.55 8.40 8.14 1gx1A1 ALA 51 HA -0.04 0.30 0.30 -0.75 4.34 4.15 1gx1A1 ALA 51 HB3 -0.06 0.01 -0.22 -0.04 1.41 1.10 1gx1A1 ALA 52 H -0.09 0.30 -0.52 -0.55 8.40 7.54 1gx1A1 ALA 52 HA -0.43 0.16 0.50 -0.75 4.34 3.81 1gx1A1 ALA 52 HB3 -0.13 -0.02 0.01 -0.04 1.41 1.23 1gx1A1 ALA 53 H -0.04 0.38 -0.61 -0.55 8.40 7.58 1gx1A1 ALA 53 HA -0.01 -0.03 0.35 -0.75 4.34 3.91 1gx1A1 ALA 53 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 1gx1A1 LEU 54 H -0.01 0.56 -0.16 -0.55 8.37 8.22 1gx1A1 LEU 54 HA -0.01 0.20 0.79 -0.75 4.35 4.57 1gx1A1 LEU 54 HB2 -0.02 -0.04 -0.06 -0.04 1.64 1.48 1gx1A1 LEU 54 HB3 -0.04 -0.09 0.06 -0.04 1.64 1.53 1gx1A1 LEU 54 HG 0.02 0.20 -0.28 -0.04 1.64 1.54 1gx1A1 LEU 54 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 1gx1A1 LEU 54 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1gx1A1 GLY 55 H -0.02 0.17 -0.21 -0.55 8.43 7.82 1gx1A1 GLY 55 HA2 -0.02 0.02 0.20 -0.51 4.01 3.71 1gx1A1 GLY 55 HA3 -0.04 0.09 0.56 -0.51 4.01 4.11 1gx1A1 ASP 56 H -0.07 0.25 0.24 -0.55 8.40 8.27 1gx1A1 ASP 56 HA -0.02 0.21 0.52 -0.75 4.63 4.58 1gx1A1 ASP 56 HB2 -0.01 -0.07 0.18 -0.04 2.71 2.78 1gx1A1 ASP 56 HB3 -0.00 0.25 -0.12 -0.04 2.70 2.78 1gx1A1 ILE 57 H -0.02 0.21 0.10 -0.55 8.25 7.99 1gx1A1 ILE 57 HA -0.09 0.15 0.33 -0.75 4.18 3.82 1gx1A1 ILE 57 HB 0.07 0.06 -0.01 -0.04 1.89 1.97 1gx1A1 ILE 57 HG12 -0.03 -0.08 0.11 -0.04 1.49 1.45 1gx1A1 ILE 57 HG13 -0.06 0.04 -0.13 -0.04 1.21 1.02 1gx1A1 ILE 57 HG23 0.06 0.02 -0.03 -0.04 0.93 0.94 1gx1A1 ILE 57 HD13 -0.20 0.02 -0.01 -0.04 0.88 0.66 1gx1A1 GLY 58 H -0.04 0.05 -0.28 -0.55 8.43 7.61 1gx1A1 GLY 58 HA2 -0.03 0.13 0.26 -0.51 4.01 3.86 1gx1A1 GLY 58 HA3 -0.03 0.03 0.19 -0.51 4.01 3.69 1gx1A1 LYS 59 H -0.09 0.08 -0.26 -0.55 8.42 7.60 1gx1A1 LYS 59 HA -0.06 0.08 0.51 -0.75 4.32 4.09 1gx1A1 LYS 59 HB2 -0.06 -0.11 0.11 -0.04 1.87 1.77 1gx1A1 LYS 59 HB3 -0.11 0.08 0.19 -0.04 1.79 1.91 1gx1A1 LYS 59 HG2 -0.07 0.07 -0.07 -0.04 1.46 1.34 1gx1A1 LYS 59 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.37 1gx1A1 LYS 59 HD2 -0.04 -0.12 0.01 -0.04 1.69 1.49 1gx1A1 LYS 59 HD3 -0.07 0.24 0.00 -0.04 1.68 1.81 1gx1A1 LYS 59 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1gx1A1 LYS 59 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 1gx1A1 LEU 60 H -0.31 0.24 -0.15 -0.55 8.37 7.60 1gx1A1 LEU 60 HA -0.34 0.12 0.48 -0.75 4.35 3.85 1gx1A1 LEU 60 HB2 -0.88 -0.05 0.06 -0.04 1.64 0.73 1gx1A1 LEU 60 HB3 -1.95 -0.02 -0.11 -0.04 1.64 -0.48 1gx1A1 LEU 60 HG -0.34 0.02 0.00 -0.04 1.64 1.28 1gx1A1 LEU 60 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.62 1gx1A1 LEU 60 HD23 -0.28 -0.01 -0.07 -0.04 0.89 0.49 1gx1A1 PHE 61 H -0.36 0.63 -0.11 -0.55 8.34 7.95 1gx1A1 PHE 61 HA -0.68 0.20 0.87 -0.75 4.62 4.25 1gx1A1 PHE 61 HB2 -0.30 -0.04 0.14 -0.04 3.15 2.91 1gx1A1 PHE 61 HB3 -0.61 -0.03 0.04 -0.04 3.06 2.42 1gx1A1 PHE 61 HD2 -1.18 0.01 -0.07 -0.04 7.28 5.99 1gx1A1 PHE 61 HE2 -0.15 0.00 -0.10 -0.04 7.38 7.10 1gx1A1 PHE 61 HZ -0.07 -0.00 -0.11 -0.04 7.32 7.09 1gx1A1 PRO 62 HA 0.01 0.02 0.39 -0.51 4.44 4.35 1gx1A1 PRO 62 HB2 0.06 -0.26 0.05 -0.04 2.28 2.09 1gx1A1 PRO 62 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 1gx1A1 PRO 62 HG2 0.10 -0.04 0.05 -0.04 2.03 2.10 1gx1A1 PRO 62 HG3 0.02 0.15 0.04 -0.04 2.03 2.21 1gx1A1 PRO 62 HD2 0.16 0.14 -0.04 -0.04 3.68 3.90 1gx1A1 PRO 62 HD3 -0.05 0.27 -0.69 -0.04 3.65 3.13 1gx1A1 ASP 63 H -0.01 0.13 0.20 -0.55 8.40 8.17 1gx1A1 ASP 63 HA -0.06 0.09 0.36 -0.75 4.63 4.26 1gx1A1 ASP 63 HB2 -0.08 0.00 0.07 -0.04 2.71 2.67 1gx1A1 ASP 63 HB3 -0.22 0.00 0.09 -0.04 2.70 2.53 1gx1A1 THR 64 H 0.00 -0.11 -0.78 -0.55 8.28 6.84 1gx1A1 THR 64 HA -0.03 0.08 0.40 -0.75 4.39 4.09 1gx1A1 THR 64 HB 0.02 -0.05 -0.00 -0.04 4.32 4.24 1gx1A1 THR 64 HG23 0.01 0.01 -0.24 -0.04 1.22 0.96 1gx1A1 ASP 65 H 0.09 0.31 -0.13 -0.55 8.40 8.12 1gx1A1 ASP 65 HA 0.03 0.12 0.52 -0.75 4.63 4.54 1gx1A1 ASP 65 HB2 0.12 0.00 0.08 -0.04 2.71 2.87 1gx1A1 ASP 65 HB3 0.30 0.12 0.11 -0.04 2.70 3.19 1gx1A1 PRO 66 HA -0.01 0.10 0.37 -0.51 4.44 4.38 1gx1A1 PRO 66 HB2 -0.05 0.02 0.02 -0.04 2.28 2.23 1gx1A1 PRO 66 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1gx1A1 PRO 66 HG2 -0.02 0.01 0.10 -0.04 2.03 2.09 1gx1A1 PRO 66 HG3 -0.01 0.11 0.13 -0.04 2.03 2.22 1gx1A1 PRO 66 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 1gx1A1 PRO 66 HD3 -0.00 0.23 0.33 -0.04 3.65 4.17 1gx1A1 ALA 67 H -0.17 0.09 -0.30 -0.55 8.40 7.48 1gx1A1 ALA 67 HA -0.22 0.07 0.31 -0.75 4.34 3.74 1gx1A1 ALA 67 HB3 -0.62 0.01 0.03 -0.04 1.41 0.79 1gx1A1 PHE 68 H -0.10 0.32 -0.45 -0.55 8.34 7.56 1gx1A1 PHE 68 HA -0.03 0.13 0.60 -0.75 4.62 4.57 1gx1A1 PHE 68 HB2 0.03 0.17 -0.07 -0.04 3.15 3.24 1gx1A1 PHE 68 HB3 -0.04 -0.09 0.04 -0.04 3.06 2.93 1gx1A1 PHE 68 HD2 0.02 0.03 -0.09 -0.04 7.28 7.20 1gx1A1 PHE 68 HE2 0.14 0.02 -0.02 -0.04 7.38 7.48 1gx1A1 PHE 68 HZ 0.19 0.03 -0.01 -0.04 7.32 7.48 1gx1A1 LYS 69 H -0.00 0.48 -0.33 -0.55 8.42 8.01 1gx1A1 LYS 69 HA 0.04 -0.00 0.35 -0.75 4.32 3.96 1gx1A1 LYS 69 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1gx1A1 LYS 69 HB3 -0.01 0.08 0.13 -0.04 1.79 1.95 1gx1A1 LYS 69 HG2 0.01 0.00 -0.20 -0.04 1.46 1.23 1gx1A1 LYS 69 HG3 0.02 -0.02 0.06 -0.04 1.46 1.47 1gx1A1 LYS 69 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 1gx1A1 LYS 69 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1gx1A1 LYS 69 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1gx1A1 LYS 69 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 1gx1A1 GLY 70 H 0.03 0.15 0.21 -0.55 8.43 8.27 1gx1A1 GLY 70 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 1gx1A1 GLY 70 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1gx1A1 ALA 71 H 0.03 0.48 -0.52 -0.55 8.40 7.85 1gx1A1 ALA 71 HA -0.01 0.02 0.47 -0.75 4.34 4.06 1gx1A1 ALA 71 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1gx1A1 ASP 72 H -0.03 0.10 0.18 -0.55 8.40 8.10 1gx1A1 ASP 72 HA -0.02 0.22 0.91 -0.75 4.63 4.98 1gx1A1 ASP 72 HB2 -0.05 -0.11 0.18 -0.04 2.71 2.69 1gx1A1 ASP 72 HB3 -0.04 0.20 0.09 -0.04 2.70 2.91 1gx1A1 SER 73 H -0.03 0.15 0.14 -0.55 8.46 8.17 1gx1A1 SER 73 HA 0.01 0.15 0.32 -0.75 4.49 4.22 1gx1A1 SER 73 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.94 1gx1A1 SER 73 HB3 0.04 0.02 -0.02 -0.04 3.93 3.94 1gx1A1 ARG 74 H -0.06 0.09 -0.19 -0.55 8.46 7.75 1gx1A1 ARG 74 HA -0.03 0.12 0.48 -0.75 4.34 4.15 1gx1A1 ARG 74 HB2 -0.09 -0.01 0.02 -0.04 1.90 1.77 1gx1A1 ARG 74 HB3 -0.08 0.13 -0.03 -0.04 1.80 1.78 1gx1A1 ARG 74 HG2 -0.07 0.05 -0.11 -0.04 1.67 1.50 1gx1A1 ARG 74 HG3 -0.10 -0.17 -0.05 -0.04 1.67 1.31 1gx1A1 ARG 74 HD2 -0.32 0.03 -0.03 -0.04 3.22 2.86 1gx1A1 ARG 74 HD3 -0.28 0.02 -0.01 -0.04 3.22 2.91 1gx1A1 GLU 75 H -0.06 0.04 -0.28 -0.55 8.60 7.77 1gx1A1 GLU 75 HA -0.03 0.12 0.48 -0.75 4.29 4.11 1gx1A1 GLU 75 HB2 -0.06 0.04 0.12 -0.04 2.09 2.15 1gx1A1 GLU 75 HB3 -0.03 0.08 0.02 -0.04 1.99 2.02 1gx1A1 GLU 75 HG2 -0.02 0.09 0.03 -0.04 2.34 2.40 1gx1A1 GLU 75 HG3 -0.04 -0.11 0.02 -0.04 2.34 2.17 1gx1A1 LEU 76 H -0.12 0.38 -0.24 -0.55 8.37 7.85 1gx1A1 LEU 76 HA -0.48 0.10 0.41 -0.75 4.35 3.63 1gx1A1 LEU 76 HB2 -0.15 0.00 0.04 -0.04 1.64 1.50 1gx1A1 LEU 76 HB3 -0.41 -0.02 -0.07 -0.04 1.64 1.10 1gx1A1 LEU 76 HG -0.25 0.09 -0.15 -0.04 1.64 1.28 1gx1A1 LEU 76 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.55 1gx1A1 LEU 76 HD23 -1.21 0.02 -0.08 -0.04 0.89 -0.42 1gx1A1 LEU 77 H -0.03 0.50 -0.16 -0.55 8.37 8.15 1gx1A1 LEU 77 HA 0.07 -0.01 0.37 -0.75 4.35 4.03 1gx1A1 LEU 77 HB2 0.01 -0.07 0.06 -0.04 1.64 1.60 1gx1A1 LEU 77 HB3 -0.00 0.08 0.14 -0.04 1.64 1.82 1gx1A1 LEU 77 HG -0.02 0.10 -0.31 -0.04 1.64 1.37 1gx1A1 LEU 77 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 1gx1A1 LEU 77 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 1gx1A1 ARG 78 H 0.02 0.53 -0.23 -0.55 8.46 8.22 1gx1A1 ARG 78 HA 0.17 0.15 0.35 -0.75 4.34 4.25 1gx1A1 ARG 78 HB2 0.04 0.01 0.16 -0.04 1.90 2.07 1gx1A1 ARG 78 HB3 0.10 -0.01 0.04 -0.04 1.80 1.88 1gx1A1 ARG 78 HG2 0.07 0.19 0.10 -0.04 1.67 1.99 1gx1A1 ARG 78 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 1gx1A1 ARG 78 HD2 0.05 0.03 0.00 -0.04 3.22 3.27 1gx1A1 ARG 78 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.16 1gx1A1 GLU 79 H 0.06 0.44 -0.22 -0.55 8.60 8.34 1gx1A1 GLU 79 HA 0.12 0.04 0.44 -0.75 4.29 4.15 1gx1A1 GLU 79 HB2 0.08 0.01 0.08 -0.04 2.09 2.22 1gx1A1 GLU 79 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 1gx1A1 GLU 79 HG2 0.32 -0.01 -0.06 -0.04 2.34 2.56 1gx1A1 GLU 79 HG3 0.33 0.00 -0.25 -0.04 2.34 2.38 1gx1A1 ALA 80 H 0.23 0.62 -0.10 -0.55 8.40 8.60 1gx1A1 ALA 80 HA 0.18 0.01 0.45 -0.75 4.34 4.23 1gx1A1 ALA 80 HB3 0.23 0.01 0.04 -0.04 1.41 1.65 1gx1A1 TRP 81 H 0.33 0.55 -0.31 -0.55 7.97 7.99 1gx1A1 TRP 81 HA 0.04 -0.02 0.26 -0.75 4.62 4.14 1gx1A1 TRP 81 HB2 0.03 -0.01 0.04 -0.04 3.23 3.25 1gx1A1 TRP 81 HB3 0.03 0.14 0.12 -0.04 3.23 3.48 1gx1A1 TRP 81 HD1 0.02 0.07 -0.02 -0.04 7.22 7.24 1gx1A1 TRP 81 HE1 0.01 0.11 -0.09 -0.04 10.20 10.19 1gx1A1 TRP 81 HE3 0.02 -0.07 -0.09 -0.04 7.59 7.42 1gx1A1 TRP 81 HZ2 0.02 0.01 0.01 -0.04 7.44 7.43 1gx1A1 TRP 81 HZ3 0.01 -0.01 -0.19 -0.04 7.13 6.90 1gx1A1 TRP 81 HH2 0.03 -0.05 -0.40 -0.04 7.19 6.73 1gx1A1 ARG 82 H 0.17 0.55 -0.12 -0.55 8.46 8.51 1gx1A1 ARG 82 HA -0.13 0.02 0.48 -0.75 4.34 3.96 1gx1A1 ARG 82 HB2 0.07 0.07 0.15 -0.04 1.90 2.15 1gx1A1 ARG 82 HB3 0.06 0.09 0.18 -0.04 1.80 2.09 1gx1A1 ARG 82 HG2 -0.01 -0.02 -0.07 -0.04 1.67 1.53 1gx1A1 ARG 82 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1gx1A1 ARG 82 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1gx1A1 ARG 82 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 1gx1A1 ARG 83 H 0.05 0.53 -0.19 -0.55 8.46 8.30 1gx1A1 ARG 83 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 1gx1A1 ARG 83 HB2 0.03 0.11 0.14 -0.04 1.90 2.14 1gx1A1 ARG 83 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 1gx1A1 ARG 83 HG2 0.03 -0.07 0.01 -0.04 1.67 1.60 1gx1A1 ARG 83 HG3 0.08 0.26 0.07 -0.04 1.67 2.03 1gx1A1 ARG 83 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1gx1A1 ARG 83 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 1gx1A1 ILE 84 H -0.02 0.53 -0.13 -0.55 8.25 8.08 1gx1A1 ILE 84 HA 0.04 0.04 0.44 -0.75 4.18 3.95 1gx1A1 ILE 84 HB -0.08 0.08 0.07 -0.04 1.89 1.91 1gx1A1 ILE 84 HG12 0.04 0.00 -0.12 -0.04 1.49 1.37 1gx1A1 ILE 84 HG13 0.06 0.01 -0.07 -0.04 1.21 1.18 1gx1A1 ILE 84 HG23 -0.00 0.00 -0.24 -0.04 0.93 0.65 1gx1A1 ILE 84 HD13 0.26 -0.05 -0.38 -0.04 0.88 0.67 1gx1A1 GLN 85 H -0.48 0.64 -0.09 -0.55 8.47 7.99 1gx1A1 GLN 85 HA -0.35 0.25 0.53 -0.75 4.36 4.04 1gx1A1 GLN 85 HB2 -0.43 0.05 0.17 -0.04 2.15 1.90 1gx1A1 GLN 85 HB3 -0.31 -0.07 0.07 -0.04 2.02 1.67 1gx1A1 GLN 85 HG2 -0.85 0.12 0.07 -0.04 2.40 1.70 1gx1A1 GLN 85 HG3 -2.07 0.06 0.04 -0.04 2.39 0.37 1gx1A1 GLN 85 HE21 -0.12 -0.07 -0.07 -0.04 6.97 6.67 1gx1A1 GLN 85 HE22 -0.78 0.07 -0.23 -0.04 7.69 6.71 1gx1A1 ALA 86 H -0.15 0.46 -0.22 -0.55 8.40 7.95 1gx1A1 ALA 86 HA -0.09 -0.01 0.40 -0.75 4.34 3.88 1gx1A1 ALA 86 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 1gx1A1 LYS 87 H -0.06 0.31 -0.58 -0.55 8.42 7.54 1gx1A1 LYS 87 HA -0.07 0.06 0.71 -0.75 4.32 4.27 1gx1A1 LYS 87 HB2 0.13 0.15 0.16 -0.04 1.87 2.27 1gx1A1 LYS 87 HB3 0.04 -0.05 0.15 -0.04 1.79 1.89 1gx1A1 LYS 87 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 1gx1A1 LYS 87 HG3 0.02 0.10 0.01 -0.04 1.46 1.54 1gx1A1 LYS 87 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.59 1gx1A1 LYS 87 HD3 0.13 0.03 -0.00 -0.04 1.68 1.80 1gx1A1 LYS 87 HE2 0.15 -0.00 0.06 -0.04 2.99 3.15 1gx1A1 LYS 87 HE3 0.04 -0.10 0.03 -0.04 2.99 2.93 1gx1A1 GLY 88 H -0.16 0.62 -0.35 -0.55 8.43 8.00 1gx1A1 GLY 88 HA2 -0.16 -0.02 0.28 -0.51 4.01 3.60 1gx1A1 GLY 88 HA3 -0.27 0.02 0.61 -0.51 4.01 3.87 1gx1A1 TYR 89 H -0.13 0.24 0.01 -0.55 8.29 7.86 1gx1A1 TYR 89 HA -0.02 0.29 0.66 -0.75 4.56 4.74 1gx1A1 TYR 89 HB2 -0.13 -0.01 -0.12 -0.04 3.06 2.76 1gx1A1 TYR 89 HB3 0.02 -0.02 -0.09 -0.04 2.98 2.86 1gx1A1 TYR 89 HD2 -0.02 0.10 -0.24 -0.04 7.15 6.95 1gx1A1 TYR 89 HE2 -0.00 -0.01 -0.12 -0.04 6.85 6.68 1gx1A1 THR 90 H 0.18 0.75 0.44 -0.55 8.28 9.10 1gx1A1 THR 90 HA 0.15 0.15 0.68 -0.75 4.39 4.62 1gx1A1 THR 90 HB 0.14 -0.06 0.17 -0.04 4.32 4.53 1gx1A1 THR 90 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 1gx1A1 LEU 91 H 0.37 0.16 0.14 -0.55 8.37 8.49 1gx1A1 LEU 91 HA 0.27 0.08 0.58 -0.75 4.35 4.53 1gx1A1 LEU 91 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 1gx1A1 LEU 91 HB3 0.06 0.01 0.05 -0.04 1.64 1.72 1gx1A1 LEU 91 HG -0.02 0.04 -0.44 -0.04 1.64 1.19 1gx1A1 LEU 91 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.60 1gx1A1 LEU 91 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.51 1gx1A1 GLY 92 H 0.07 0.59 0.39 -0.55 8.43 8.93 1gx1A1 GLY 92 HA2 0.05 0.11 0.80 -0.51 4.01 4.46 1gx1A1 GLY 92 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 1gx1A1 ASN 93 H 0.01 0.28 0.39 -0.55 8.53 8.67 1gx1A1 ASN 93 HA -0.02 0.22 0.61 -0.75 4.76 4.82 1gx1A1 ASN 93 HB2 -0.00 0.09 0.17 -0.04 2.88 3.10 1gx1A1 ASN 93 HB3 0.01 0.06 -0.08 -0.04 2.79 2.74 1gx1A1 ASN 93 HD21 0.01 -0.09 -0.21 -0.04 7.03 6.69 1gx1A1 ASN 93 HD22 0.00 0.11 -0.21 -0.04 7.74 7.60 1gx1A1 VAL 94 H -0.03 0.68 0.42 -0.55 8.24 8.76 1gx1A1 VAL 94 HA -0.02 0.22 1.10 -0.75 4.13 4.68 1gx1A1 VAL 94 HB -0.05 -0.01 0.13 -0.04 2.12 2.16 1gx1A1 VAL 94 HG13 -0.10 -0.01 -0.17 -0.04 0.97 0.65 1gx1A1 VAL 94 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.80 1gx1A1 ASP 95 H -0.01 0.57 0.38 -0.55 8.40 8.80 1gx1A1 ASP 95 HA -0.01 0.23 0.90 -0.75 4.63 4.99 1gx1A1 ASP 95 HB2 0.00 0.06 -0.17 -0.04 2.71 2.55 1gx1A1 ASP 95 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 1gx1A1 VAL 96 H -0.01 0.46 0.27 -0.55 8.24 8.41 1gx1A1 VAL 96 HA -0.01 0.21 1.12 -0.75 4.13 4.69 1gx1A1 VAL 96 HB -0.01 -0.00 0.21 -0.04 2.12 2.28 1gx1A1 VAL 96 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.78 1gx1A1 VAL 96 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.73 1gx1A1 THR 97 H 0.00 0.80 0.36 -0.55 8.28 8.89 1gx1A1 THR 97 HA 0.00 0.19 0.97 -0.75 4.39 4.79 1gx1A1 THR 97 HB 0.04 -0.09 0.17 -0.04 4.32 4.39 1gx1A1 THR 97 HG23 0.02 0.00 -0.23 -0.04 1.22 0.97 1gx1A1 ILE 98 H -0.00 0.80 0.34 -0.55 8.25 8.84 1gx1A1 ILE 98 HA -0.02 0.08 0.88 -0.75 4.18 4.36 1gx1A1 ILE 98 HB -0.01 0.06 0.25 -0.04 1.89 2.16 1gx1A1 ILE 98 HG12 -0.03 -0.12 -0.04 -0.04 1.49 1.26 1gx1A1 ILE 98 HG13 -0.02 -0.04 -0.07 -0.04 1.21 1.04 1gx1A1 ILE 98 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1gx1A1 ILE 98 HD13 -0.01 0.02 -0.13 -0.04 0.88 0.72 1gx1A1 ILE 99 H -0.02 0.85 0.36 -0.55 8.25 8.89 1gx1A1 ILE 99 HA -0.01 0.31 0.99 -0.75 4.18 4.72 1gx1A1 ILE 99 HB -0.01 -0.13 0.18 -0.04 1.89 1.89 1gx1A1 ILE 99 HG12 0.02 0.05 -0.21 -0.04 1.49 1.31 1gx1A1 ILE 99 HG13 0.02 -0.01 -0.48 -0.04 1.21 0.70 1gx1A1 ILE 99 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1gx1A1 ILE 99 HD13 0.12 -0.03 -0.15 -0.04 0.88 0.79 1gx1A1 ALA 100 H -0.01 0.68 0.30 -0.55 8.40 8.82 1gx1A1 ALA 100 HA 0.00 0.06 0.83 -0.75 4.34 4.49 1gx1A1 ALA 100 HB3 0.00 0.06 -0.14 -0.04 1.41 1.29 1gx1A1 GLN 101 H 0.06 0.29 0.22 -0.55 8.47 8.50 1gx1A1 GLN 101 HA 0.01 -0.09 0.51 -0.75 4.36 4.03 1gx1A1 GLN 101 HB2 0.04 0.05 0.17 -0.04 2.15 2.37 1gx1A1 GLN 101 HB3 0.08 0.08 0.17 -0.04 2.02 2.31 1gx1A1 GLN 101 HG2 0.04 0.23 0.12 -0.04 2.40 2.75 1gx1A1 GLN 101 HG3 0.03 0.02 0.03 -0.04 2.39 2.43 1gx1A1 GLN 101 HE21 0.01 -0.11 0.10 -0.04 6.97 6.93 1gx1A1 GLN 101 HE22 0.02 0.10 0.09 -0.04 7.69 7.86 1gx1A1 ALA 102 H 0.04 0.25 0.03 -0.55 8.40 8.16 1gx1A1 ALA 102 HA -0.03 0.10 0.31 -0.75 4.34 3.97 1gx1A1 ALA 102 HB3 0.06 0.02 -0.10 -0.04 1.41 1.35 1gx1A1 PRO 103 HA -0.05 0.05 0.33 -0.51 4.44 4.26 1gx1A1 PRO 103 HB2 -0.01 0.10 0.05 -0.04 2.28 2.38 1gx1A1 PRO 103 HB3 -0.06 0.07 0.15 -0.04 2.02 2.13 1gx1A1 PRO 103 HG2 -0.14 0.02 -0.09 -0.04 2.03 1.77 1gx1A1 PRO 103 HG3 -0.25 0.10 -0.02 -0.04 2.03 1.83 1gx1A1 PRO 103 HD2 -0.27 0.06 0.20 -0.04 3.68 3.63 1gx1A1 PRO 103 HD3 -1.32 0.08 0.21 -0.04 3.65 2.58 1gx1A1 LYS 104 H 0.03 0.12 0.07 -0.55 8.42 8.10 1gx1A1 LYS 104 HA 0.01 0.16 0.35 -0.75 4.32 4.10 1gx1A1 LYS 104 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 1gx1A1 LYS 104 HB3 0.04 -0.00 0.07 -0.04 1.79 1.85 1gx1A1 LYS 104 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1gx1A1 LYS 104 HG3 0.00 0.14 -0.10 -0.04 1.46 1.46 1gx1A1 LYS 104 HD2 0.00 0.04 0.03 -0.04 1.69 1.73 1gx1A1 LYS 104 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1gx1A1 LYS 104 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1gx1A1 LYS 104 HE3 -0.01 0.04 0.03 -0.04 2.99 3.00 1gx1A1 LEU 106 HA -0.02 -0.02 0.30 -0.75 4.35 3.86 1gx1A1 LEU 106 HB2 -0.02 -0.01 0.11 -0.04 1.64 1.68 1gx1A1 LEU 106 HB3 -0.03 0.01 0.05 -0.04 1.64 1.62 1gx1A1 LEU 106 HG -0.04 0.02 -0.14 -0.04 1.64 1.43 1gx1A1 LEU 106 HD13 -0.03 -0.01 0.09 -0.04 0.93 0.94 1gx1A1 LEU 106 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 1gx1A1 PRO 107 HA -0.15 0.06 0.40 -0.51 4.44 4.24 1gx1A1 PRO 107 HB2 -0.75 0.05 0.02 -0.04 2.28 1.56 1gx1A1 PRO 107 HB3 -0.25 0.00 0.10 -0.04 2.02 1.83 1gx1A1 PRO 107 HG2 -0.12 0.02 0.01 -0.04 2.03 1.90 1gx1A1 PRO 107 HG3 -0.10 0.00 0.04 -0.04 2.03 1.92 1gx1A1 PRO 107 HD2 -0.09 0.24 -0.20 -0.04 3.68 3.59 1gx1A1 PRO 107 HD3 -0.06 0.07 -0.15 -0.04 3.65 3.48 1gx1A1 HIS 108 H -0.13 0.17 -0.29 -0.55 8.41 7.62 1gx1A1 HIS 108 HA -0.03 0.12 0.68 -0.75 4.63 4.65 1gx1A1 HIS 108 HB2 -0.02 0.03 -0.11 -0.04 3.26 3.13 1gx1A1 HIS 108 HB3 -0.01 -0.03 -0.01 -0.04 3.20 3.11 1gx1A1 HIS 108 HD2 -0.01 0.22 0.03 -0.04 6.97 7.16 1gx1A1 HIS 108 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 1gx1A1 ILE 109 H -0.01 0.31 -0.24 -0.55 8.25 7.75 1gx1A1 ILE 109 HA 0.01 0.03 0.26 -0.75 4.18 3.72 1gx1A1 ILE 109 HB -0.02 0.15 0.13 -0.04 1.89 2.11 1gx1A1 ILE 109 HG12 0.00 -0.05 -0.13 -0.04 1.49 1.27 1gx1A1 ILE 109 HG13 0.02 -0.07 -0.13 -0.04 1.21 0.99 1gx1A1 ILE 109 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 1gx1A1 ILE 109 HD13 -0.00 0.04 -0.19 -0.04 0.88 0.69 1gx1A1 PRO 110 HA -0.05 0.06 0.41 -0.51 4.44 4.34 1gx1A1 PRO 110 HB2 -0.07 0.00 0.01 -0.04 2.28 2.18 1gx1A1 PRO 110 HB3 -0.05 0.00 0.07 -0.04 2.02 2.00 1gx1A1 PRO 110 HG2 -0.06 0.05 0.04 -0.04 2.03 2.02 1gx1A1 PRO 110 HG3 -0.04 0.02 0.05 -0.04 2.03 2.01 1gx1A1 PRO 110 HD2 -0.06 0.13 -0.33 -0.04 3.68 3.38 1gx1A1 PRO 110 HD3 -0.04 0.18 0.10 -0.04 3.65 3.84 1gx1A1 GLN 111 H -0.09 0.18 -0.37 -0.55 8.47 7.65 1gx1A1 GLN 111 HA -0.30 -0.01 0.22 -0.75 4.36 3.52 1gx1A1 GLN 111 HB2 -0.14 -0.02 0.07 -0.04 2.15 2.01 1gx1A1 GLN 111 HB3 -0.11 0.18 0.11 -0.04 2.02 2.15 1gx1A1 GLN 111 HG2 -0.20 -0.02 0.05 -0.04 2.40 2.18 1gx1A1 GLN 111 HG3 -1.02 -0.02 0.08 -0.04 2.39 1.38 1gx1A1 GLN 111 HE21 -0.48 0.00 0.01 -0.04 6.97 6.47 1gx1A1 GLN 111 HE22 -1.68 -0.08 0.09 -0.04 7.69 5.98 1gx1A1 ARG 113 HA -0.03 -0.14 0.25 -0.75 4.34 3.67 1gx1A1 ARG 113 HB2 -0.05 0.14 0.08 -0.04 1.90 2.03 1gx1A1 ARG 113 HB3 -0.03 -0.01 -0.10 -0.04 1.80 1.62 1gx1A1 ARG 113 HG2 -0.03 -0.10 -0.12 -0.04 1.67 1.38 1gx1A1 ARG 113 HG3 -0.03 0.18 0.03 -0.04 1.67 1.80 1gx1A1 ARG 113 HD2 -0.02 -0.10 0.01 -0.04 3.22 3.07 1gx1A1 ARG 113 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1gx1A1 VAL 114 H -0.13 0.59 -0.54 -0.55 8.24 7.62 1gx1A1 VAL 114 HA -0.04 0.02 0.51 -0.75 4.13 3.87 1gx1A1 VAL 114 HB -0.32 0.11 0.15 -0.04 2.12 2.01 1gx1A1 VAL 114 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 1gx1A1 VAL 114 HG23 -0.10 0.07 0.01 -0.04 0.95 0.88 1gx1A1 PHE 115 H -0.17 0.70 0.24 -0.55 8.34 8.55 1gx1A1 PHE 115 HA -0.02 0.02 0.35 -0.75 4.62 4.22 1gx1A1 PHE 115 HB2 -0.02 0.13 0.04 -0.04 3.15 3.26 1gx1A1 PHE 115 HB3 -0.02 -0.12 -0.05 -0.04 3.06 2.83 1gx1A1 PHE 115 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.21 1gx1A1 PHE 115 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.25 1gx1A1 PHE 115 HZ 0.00 -0.04 0.02 -0.04 7.32 7.26 1gx1A1 ILE 116 H 0.07 0.23 -0.29 -0.55 8.25 7.71 1gx1A1 ILE 116 HA -0.01 -0.03 0.37 -0.75 4.18 3.76 1gx1A1 ILE 116 HB -0.02 0.19 0.01 -0.04 1.89 2.03 1gx1A1 ILE 116 HG12 -0.01 -0.09 -0.11 -0.04 1.49 1.23 1gx1A1 ILE 116 HG13 0.05 -0.00 -0.11 -0.04 1.21 1.10 1gx1A1 ILE 116 HG23 -0.09 -0.00 -0.20 -0.04 0.93 0.60 1gx1A1 ILE 116 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1gx1A1 ALA 117 H -0.01 0.65 -0.17 -0.55 8.40 8.32 1gx1A1 ALA 117 HA -0.07 -0.01 0.33 -0.75 4.34 3.83 1gx1A1 ALA 117 HB3 -0.00 0.08 0.04 -0.04 1.41 1.49 1gx1A1 GLU 118 H 0.04 0.63 -0.10 -0.55 8.60 8.62 1gx1A1 GLU 118 HA 0.04 0.03 0.47 -0.75 4.29 4.07 1gx1A1 GLU 118 HB2 0.11 0.08 0.17 -0.04 2.09 2.40 1gx1A1 GLU 118 HB3 0.06 -0.07 -0.01 -0.04 1.99 1.94 1gx1A1 GLU 118 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 1gx1A1 GLU 118 HG3 0.07 0.15 0.06 -0.04 2.34 2.58 1gx1A1 ASP 119 H 0.01 0.58 -0.13 -0.55 8.40 8.31 1gx1A1 ASP 119 HA 0.02 0.01 0.33 -0.75 4.63 4.24 1gx1A1 ASP 119 HB2 -0.05 0.07 0.09 -0.04 2.71 2.78 1gx1A1 ASP 119 HB3 -0.03 -0.08 -0.02 -0.04 2.70 2.53 1gx1A1 LEU 120 H -0.16 0.47 -0.33 -0.55 8.37 7.80 1gx1A1 LEU 120 HA -0.89 0.12 0.64 -0.75 4.35 3.47 1gx1A1 LEU 120 HB2 -0.37 0.03 -0.03 -0.04 1.64 1.23 1gx1A1 LEU 120 HB3 -0.98 -0.04 0.05 -0.04 1.64 0.63 1gx1A1 LEU 120 HG -0.34 0.07 -0.09 -0.04 1.64 1.24 1gx1A1 LEU 120 HD13 -0.39 -0.03 -0.14 -0.04 0.93 0.34 1gx1A1 LEU 120 HD23 -0.96 0.00 -0.19 -0.04 0.89 -0.30 1gx1A1 GLY 121 H -0.01 0.31 -0.48 -0.55 8.43 7.70 1gx1A1 GLY 121 HA2 0.04 0.00 0.33 -0.51 4.01 3.88 1gx1A1 GLY 121 HA3 0.12 -0.05 0.37 -0.51 4.01 3.95 1gx1A1 CYS 122 H -0.06 0.35 -0.07 -0.55 8.50 8.17 1gx1A1 CYS 122 HA -0.15 0.22 1.01 -0.75 4.58 4.91 1gx1A1 CYS 122 HB2 -0.11 -0.07 0.10 -0.04 2.97 2.85 1gx1A1 CYS 122 HB3 -0.09 0.08 -0.12 -0.04 2.97 2.79 1gx1A1 HIS 123 H -0.23 0.15 0.06 -0.55 8.41 7.84 1gx1A1 HIS 123 HA 0.00 0.14 0.42 -0.75 4.63 4.44 1gx1A1 HIS 123 HB2 0.00 -0.01 -0.08 -0.04 3.26 3.13 1gx1A1 HIS 123 HB3 0.00 0.06 0.05 -0.04 3.20 3.27 1gx1A1 HIS 123 HD2 0.01 0.03 -0.11 -0.04 6.97 6.86 1gx1A1 HIS 123 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.72 1gx1A1 ASP 125 HA 0.01 0.00 0.33 -0.75 4.63 4.22 1gx1A1 ASP 125 HB2 0.00 -0.04 0.10 -0.04 2.71 2.74 1gx1A1 ASP 125 HB3 0.04 -0.00 -0.08 -0.04 2.70 2.61 1gx1A1 ASP 126 H 0.04 0.67 0.66 -0.55 8.40 9.23 1gx1A1 ASP 126 HA 0.02 0.12 0.85 -0.75 4.63 4.86 1gx1A1 ASP 126 HB2 -0.02 0.11 0.09 -0.04 2.71 2.86 1gx1A1 ASP 126 HB3 -0.02 -0.02 0.24 -0.04 2.70 2.87 1gx1A1 VAL 127 H -0.00 0.20 -0.19 -0.55 8.24 7.70 1gx1A1 VAL 127 HA -0.03 0.17 1.00 -0.75 4.13 4.52 1gx1A1 VAL 127 HB -0.02 0.02 -0.00 -0.04 2.12 2.07 1gx1A1 VAL 127 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.67 1gx1A1 VAL 127 HG23 -0.06 0.02 -0.28 -0.04 0.95 0.59 1gx1A1 ASN 128 H -0.02 0.54 0.29 -0.55 8.53 8.80 1gx1A1 ASN 128 HA -0.01 0.21 0.93 -0.75 4.76 5.12 1gx1A1 ASN 128 HB2 -0.01 0.06 0.00 -0.04 2.88 2.89 1gx1A1 ASN 128 HB3 -0.01 -0.12 0.15 -0.04 2.79 2.77 1gx1A1 ASN 128 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.99 1gx1A1 ASN 128 HD22 -0.01 0.08 0.07 -0.04 7.74 7.84 1gx1A1 VAL 129 H -0.01 0.32 0.18 -0.55 8.24 8.18 1gx1A1 VAL 129 HA -0.01 0.12 0.92 -0.75 4.13 4.41 1gx1A1 VAL 129 HB -0.01 0.05 0.05 -0.04 2.12 2.17 1gx1A1 VAL 129 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1gx1A1 VAL 129 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.72 1gx1A1 LYS 130 H -0.00 0.59 0.39 -0.55 8.42 8.84 1gx1A1 LYS 130 HA -0.01 0.19 0.94 -0.75 4.32 4.69 1gx1A1 LYS 130 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 1gx1A1 LYS 130 HB3 -0.00 0.02 0.15 -0.04 1.79 1.91 1gx1A1 LYS 130 HG2 -0.00 0.07 -0.15 -0.04 1.46 1.34 1gx1A1 LYS 130 HG3 -0.00 -0.03 -0.26 -0.04 1.46 1.13 1gx1A1 LYS 130 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 1gx1A1 LYS 130 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1gx1A1 LYS 130 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.82 1gx1A1 LYS 130 HE3 0.01 -0.00 -0.10 -0.04 2.99 2.85 1gx1A1 ALA 131 H -0.00 0.27 0.27 -0.55 8.40 8.40 1gx1A1 ALA 131 HA -0.00 0.25 0.87 -0.75 4.34 4.71 1gx1A1 ALA 131 HB3 -0.00 0.01 0.03 -0.04 1.41 1.40 1gx1A1 THR 132 H -0.00 0.63 0.43 -0.55 8.28 8.79 1gx1A1 THR 132 HA -0.00 0.09 0.65 -0.75 4.39 4.37 1gx1A1 THR 132 HB -0.00 0.05 -0.04 -0.04 4.32 4.28 1gx1A1 THR 132 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.04 1gx1A1 THR 133 H -0.01 0.11 0.17 -0.55 8.28 8.01 1gx1A1 THR 133 HA -0.01 0.23 0.75 -0.75 4.39 4.60 1gx1A1 THR 133 HB -0.00 -0.10 0.18 -0.04 4.32 4.36 1gx1A1 THR 133 HG23 0.00 0.09 0.11 -0.04 1.22 1.38 1gx1A1 THR 134 H -0.02 0.13 -0.04 -0.55 8.28 7.80 1gx1A1 THR 134 HA -0.02 0.27 0.76 -0.75 4.39 4.64 1gx1A1 THR 134 HB -0.05 0.02 0.13 -0.04 4.32 4.39 1gx1A1 THR 134 HG23 -0.07 0.00 -0.16 -0.04 1.22 0.95 1gx1A1 GLU 135 H -0.01 0.07 -0.14 -0.55 8.60 7.98 1gx1A1 GLU 135 HA -0.00 0.07 0.33 -0.75 4.29 3.93 1gx1A1 GLU 135 HB2 -0.01 0.11 -0.27 -0.04 2.09 1.88 1gx1A1 GLU 135 HB3 -0.00 0.05 0.11 -0.04 1.99 2.10 1gx1A1 GLU 135 HG2 -0.01 -0.04 -0.22 -0.04 2.34 2.03 1gx1A1 GLU 135 HG3 -0.00 0.05 -0.08 -0.04 2.34 2.26 1gx1A1 LYS 136 H -0.00 -0.02 -0.07 -0.55 8.42 7.77 1gx1A1 LYS 136 HA 0.01 0.15 0.35 -0.75 4.32 4.08 1gx1A1 LYS 136 HB2 0.01 0.19 0.06 -0.04 1.87 2.09 1gx1A1 LYS 136 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 1gx1A1 LYS 136 HG2 0.01 -0.15 -0.24 -0.04 1.46 1.04 1gx1A1 LYS 136 HG3 0.01 0.01 -0.05 -0.04 1.46 1.39 1gx1A1 LYS 136 HD2 0.02 0.21 0.15 -0.04 1.69 2.03 1gx1A1 LYS 136 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 1gx1A1 LYS 136 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 1gx1A1 LYS 136 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1gx1A1 LEU 137 H -0.01 0.54 -0.48 -0.55 8.37 7.87 1gx1A1 LEU 137 HA 0.00 0.20 0.93 -0.75 4.35 4.73 1gx1A1 LEU 137 HB2 -0.02 0.04 0.03 -0.04 1.64 1.64 1gx1A1 LEU 137 HB3 -0.01 -0.10 0.03 -0.04 1.64 1.52 1gx1A1 LEU 137 HG -0.01 0.22 -0.03 -0.04 1.64 1.79 1gx1A1 LEU 137 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1gx1A1 LEU 137 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 1gx1A1 GLY 138 H 0.01 0.17 0.12 -0.55 8.43 8.17 1gx1A1 GLY 138 HA2 0.03 0.09 0.34 -0.51 4.01 3.96 1gx1A1 GLY 138 HA3 -0.08 0.06 0.46 -0.51 4.01 3.95 1gx1A1 PHE 139 H 0.08 0.18 0.13 -0.55 8.34 8.18 1gx1A1 PHE 139 HA 0.04 0.13 0.31 -0.75 4.62 4.35 1gx1A1 PHE 139 HB2 0.03 0.04 0.03 -0.04 3.15 3.21 1gx1A1 PHE 139 HB3 0.03 0.04 0.09 -0.04 3.06 3.17 1gx1A1 PHE 139 HD2 0.01 -0.02 -0.17 -0.04 7.28 7.06 1gx1A1 PHE 139 HE2 0.01 0.04 -0.16 -0.04 7.38 7.23 1gx1A1 PHE 139 HZ 0.08 0.03 -0.08 -0.04 7.32 7.31 1gx1A1 THR 140 H -0.69 0.08 -0.19 -0.55 8.28 6.94 1gx1A1 THR 140 HA 0.00 0.24 0.55 -0.75 4.39 4.44 1gx1A1 THR 140 HB -0.10 -0.06 -0.04 -0.04 4.32 4.08 1gx1A1 THR 140 HG23 -0.44 0.03 -0.04 -0.04 1.22 0.72 1gx1A1 GLY 141 H -0.09 0.35 -0.32 -0.55 8.43 7.83 1gx1A1 GLY 141 HA2 0.00 -0.13 0.36 -0.51 4.01 3.73 1gx1A1 GLY 141 HA3 -0.01 0.06 -0.18 -0.51 4.01 3.37 1gx1A1 ARG 142 H 0.05 0.44 -0.44 -0.55 8.46 7.96 1gx1A1 ARG 142 HA 0.05 0.14 0.56 -0.75 4.34 4.34 1gx1A1 ARG 142 HB2 0.10 -0.03 -0.00 -0.04 1.90 1.93 1gx1A1 ARG 142 HB3 0.08 -0.01 0.09 -0.04 1.80 1.91 1gx1A1 ARG 142 HG2 0.04 0.06 -0.03 -0.04 1.67 1.70 1gx1A1 ARG 142 HG3 0.05 0.08 -0.11 -0.04 1.67 1.65 1gx1A1 ARG 142 HD2 0.05 0.01 -0.01 -0.04 3.22 3.22 1gx1A1 ARG 142 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.15 1gx1A1 GLY 143 H 0.13 0.35 -0.58 -0.55 8.43 7.78 1gx1A1 GLY 143 HA2 0.27 0.01 0.35 -0.51 4.01 4.14 1gx1A1 GLY 143 HA3 0.13 0.07 0.41 -0.51 4.01 4.11 1gx1A1 GLU 144 H 0.25 0.45 0.04 -0.55 8.60 8.79 1gx1A1 GLU 144 HA 0.28 0.20 0.79 -0.75 4.29 4.81 1gx1A1 GLU 144 HB2 0.25 -0.04 0.10 -0.04 2.09 2.36 1gx1A1 GLU 144 HB3 0.13 -0.05 0.10 -0.04 1.99 2.13 1gx1A1 GLU 144 HG2 0.12 0.05 -0.06 -0.04 2.34 2.40 1gx1A1 GLU 144 HG3 0.15 0.04 -0.27 -0.04 2.34 2.23 1gx1A1 GLY 145 H 0.24 0.28 0.13 -0.55 8.43 8.54 1gx1A1 GLY 145 HA2 -0.63 0.05 0.68 -0.51 4.01 3.61 1gx1A1 GLY 145 HA3 -0.03 0.03 0.33 -0.51 4.01 3.82 1gx1A1 ILE 146 H -0.21 0.63 0.41 -0.55 8.25 8.53 1gx1A1 ILE 146 HA -0.06 0.21 1.07 -0.75 4.18 4.65 1gx1A1 ILE 146 HB -0.20 -0.06 0.12 -0.04 1.89 1.71 1gx1A1 ILE 146 HG12 -0.01 0.03 0.05 -0.04 1.49 1.51 1gx1A1 ILE 146 HG13 -0.61 -0.06 -0.35 -0.04 1.21 0.15 1gx1A1 ILE 146 HG23 -0.07 0.01 -0.09 -0.04 0.93 0.75 1gx1A1 ILE 146 HD13 0.01 0.02 -0.06 -0.04 0.88 0.81 1gx1A1 ALA 147 H -0.04 0.67 0.45 -0.55 8.40 8.93 1gx1A1 ALA 147 HA -0.16 0.29 1.16 -0.75 4.34 4.88 1gx1A1 ALA 147 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 1gx1A1 CYS 148 H -0.37 0.58 0.42 -0.55 8.50 8.58 1gx1A1 CYS 148 HA -0.03 0.29 0.89 -0.75 4.58 4.97 1gx1A1 CYS 148 HB2 -0.08 -0.08 -0.33 -0.04 2.97 2.43 1gx1A1 CYS 148 HB3 -0.11 -0.00 -0.14 -0.04 2.97 2.68 1gx1A1 GLU 149 H 0.03 0.59 0.39 -0.55 8.60 9.07 1gx1A1 GLU 149 HA 0.09 0.31 1.10 -0.75 4.29 5.03 1gx1A1 GLU 149 HB2 0.10 -0.04 0.13 -0.04 2.09 2.25 1gx1A1 GLU 149 HB3 0.13 0.07 0.14 -0.04 1.99 2.29 1gx1A1 GLU 149 HG2 0.62 -0.01 -0.05 -0.04 2.34 2.85 1gx1A1 GLU 149 HG3 0.23 -0.03 -0.04 -0.04 2.34 2.46 1gx1A1 ALA 150 H -0.19 0.56 0.43 -0.55 8.40 8.66 1gx1A1 ALA 150 HA -0.02 0.26 0.98 -0.75 4.34 4.80 1gx1A1 ALA 150 HB3 -0.05 0.01 -0.21 -0.04 1.41 1.12 1gx1A1 VAL 151 H -0.01 0.64 0.45 -0.55 8.24 8.78 1gx1A1 VAL 151 HA 0.02 0.32 1.02 -0.75 4.13 4.73 1gx1A1 VAL 151 HB 0.04 0.08 0.15 -0.04 2.12 2.35 1gx1A1 VAL 151 HG13 0.13 -0.02 -0.05 -0.04 0.97 0.99 1gx1A1 VAL 151 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.91 1gx1A1 ALA 152 H 0.02 0.50 0.38 -0.55 8.40 8.75 1gx1A1 ALA 152 HA -0.01 0.23 1.02 -0.75 4.34 4.83 1gx1A1 ALA 152 HB3 -0.01 0.02 -0.17 -0.04 1.41 1.21 1gx1A1 LEU 153 H 0.01 0.64 0.41 -0.55 8.37 8.89 1gx1A1 LEU 153 HA 0.02 0.44 1.03 -0.75 4.35 5.08 1gx1A1 LEU 153 HB2 0.02 -0.09 0.04 -0.04 1.64 1.57 1gx1A1 LEU 153 HB3 0.03 -0.18 0.24 -0.04 1.64 1.69 1gx1A1 LEU 153 HG 0.04 0.23 0.00 -0.04 1.64 1.86 1gx1A1 LEU 153 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 1gx1A1 LEU 153 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.80 1gx1A1 LEU 154 H 0.02 0.77 0.35 -0.55 8.37 8.97 1gx1A1 LEU 154 HA 0.12 0.05 1.07 -0.75 4.35 4.84 1gx1A1 LEU 154 HB2 -0.09 0.06 -0.06 -0.04 1.64 1.51 1gx1A1 LEU 154 HB3 0.10 0.06 -0.00 -0.04 1.64 1.75 1gx1A1 LEU 154 HG -0.01 -0.08 -0.25 -0.04 1.64 1.26 1gx1A1 LEU 154 HD13 -0.27 0.02 -0.24 -0.04 0.93 0.39 1gx1A1 LEU 154 HD23 0.27 -0.01 -0.14 -0.04 0.89 0.98 1gx1A1 ILE 155 H 0.19 0.66 0.31 -0.55 8.25 8.85 1gx1A1 ILE 155 HA 0.12 0.33 1.07 -0.75 4.18 4.94 1gx1A1 ILE 155 HB 0.10 -0.05 0.01 -0.04 1.89 1.91 1gx1A1 ILE 155 HG12 0.06 0.01 -0.13 -0.04 1.49 1.39 1gx1A1 ILE 155 HG13 0.08 -0.12 -0.56 -0.04 1.21 0.57 1gx1A1 ILE 155 HG23 0.06 0.03 -0.09 -0.04 0.93 0.89 1gx1A1 ILE 155 HD13 0.06 0.01 -0.14 -0.04 0.88 0.78 1gx1A1 LYS 156 H 0.11 0.78 0.14 -0.55 8.42 8.89 1gx1A1 LYS 156 HA -0.04 0.32 0.75 -0.75 4.32 4.59 1gx1A1 LYS 156 HB2 0.15 -0.00 -0.17 -0.04 1.87 1.81 1gx1A1 LYS 156 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 1gx1A1 LYS 156 HG2 -0.13 -0.06 0.04 -0.04 1.46 1.27 1gx1A1 LYS 156 HG3 -0.43 0.10 -0.05 -0.04 1.46 1.04 1gx1A1 LYS 156 HD2 -0.18 0.03 -0.05 -0.04 1.69 1.45 1gx1A1 LYS 156 HD3 -0.03 -0.06 -0.00 -0.04 1.68 1.55 1gx1A1 LYS 156 HE2 -0.10 -0.07 0.02 -0.04 2.99 2.81 1gx1A1 LYS 156 HE3 -0.23 0.13 0.04 -0.04 2.99 2.90