============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 4 0.900 23.227 -11.399 2.164 -99.200 -91.000 PHE 7 1.000 25.630 -6.334 10.758 -99.200 -91.000 PHE 15 1.000 13.519 -2.578 6.246 -99.200 -91.000 TYR 28 0.840 17.700 6.238 -27.578 -99.200 -91.000 HIS 38 0.900 14.252 12.777 -13.590 -99.200 -91.000 HIS 39 0.900 18.996 8.823 -9.805 -99.200 -91.000 PHE 50 1.000 5.625 -3.063 -9.854 -99.200 -91.000 PHE 52 1.000 9.679 -3.439 -6.526 -99.200 -91.000 TYR 57 0.840 11.776 -11.642 -4.443 -99.200 -91.000 TYR 68 0.840 22.360 7.081 -25.560 -99.200 -91.000 PHE 74 1.000 9.847 -4.077 -12.487 -99.200 -91.000 PHE 82 1.000 8.020 0.008 -14.698 -99.200 -91.000 TYR 85 0.840 6.359 1.649 -18.956 -99.200 -91.000 TYR 110 0.840 18.615 10.461 -24.796 -99.200 -91.000 TYR 117 0.840 25.590 -3.638 -7.322 -99.200 -91.000 TYR 118 0.840 21.755 -10.475 -10.886 -99.200 -91.000 TYR 121 0.840 17.037 -16.233 -5.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nu5B1 SER 1 HA 0.00 -0.08 0.20 -0.75 4.49 3.86 2nu5B1 SER 1 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2nu5B1 SER 1 HB3 0.00 -0.04 -0.03 -0.04 3.93 3.83 2nu5B1 LEU 2 H 0.01 0.07 0.09 -0.55 8.37 7.99 2nu5B1 LEU 2 HA 0.03 0.09 0.71 -0.75 4.35 4.43 2nu5B1 LEU 2 HB2 0.01 -0.04 0.19 -0.04 1.64 1.76 2nu5B1 LEU 2 HB3 0.02 0.02 -0.05 -0.04 1.64 1.60 2nu5B1 LEU 2 HG 0.14 -0.02 0.02 -0.04 1.64 1.74 2nu5B1 LEU 2 HD13 0.14 0.01 -0.00 -0.04 0.93 1.03 2nu5B1 LEU 2 HD23 0.00 -0.00 0.03 -0.04 0.89 0.88 2nu5B1 THR 3 H 0.03 0.24 0.20 -0.55 8.28 8.20 2nu5B1 THR 3 HA 0.07 0.22 0.82 -0.75 4.39 4.75 2nu5B1 THR 3 HB -0.00 0.00 -0.05 -0.04 4.32 4.23 2nu5B1 THR 3 HG23 -0.04 -0.05 0.12 -0.04 1.22 1.20 2nu5B1 HIS 4 H -0.02 0.32 0.21 -0.55 8.41 8.37 2nu5B1 HIS 4 HA -0.01 0.10 0.47 -0.75 4.63 4.44 2nu5B1 HIS 4 HB2 -0.03 -0.00 0.10 -0.04 3.26 3.29 2nu5B1 HIS 4 HB3 -0.03 0.12 -0.18 -0.04 3.20 3.07 2nu5B1 HIS 4 HD2 -0.03 -0.04 -0.09 -0.04 6.97 6.76 2nu5B1 HIS 4 HE1 -0.04 0.01 -0.09 -0.04 7.75 7.58 2nu5B1 ARG 5 H 0.05 0.30 0.15 -0.55 8.46 8.40 2nu5B1 ARG 5 HA -0.30 0.15 0.86 -0.75 4.34 4.29 2nu5B1 ARG 5 HB2 -0.11 0.02 -0.21 -0.04 1.90 1.55 2nu5B1 ARG 5 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.72 2nu5B1 ARG 5 HG2 -1.26 0.01 -0.21 -0.04 1.67 0.16 2nu5B1 ARG 5 HG3 -0.46 0.00 0.09 -0.04 1.67 1.26 2nu5B1 ARG 5 HD2 -0.16 0.01 -0.02 -0.04 3.22 3.02 2nu5B1 ARG 5 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.06 2nu5B1 LYS 6 H -0.31 0.19 0.14 -0.55 8.42 7.89 2nu5B1 LYS 6 HA -0.05 0.14 0.87 -0.75 4.32 4.53 2nu5B1 LYS 6 HB2 -0.07 -0.02 0.00 -0.04 1.87 1.74 2nu5B1 LYS 6 HB3 -0.15 -0.01 0.08 -0.04 1.79 1.67 2nu5B1 LYS 6 HG2 -0.05 0.04 -0.39 -0.04 1.46 1.01 2nu5B1 LYS 6 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 2nu5B1 LYS 6 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.52 2nu5B1 LYS 6 HD3 -0.05 -0.04 -0.08 -0.04 1.68 1.47 2nu5B1 LYS 6 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 2nu5B1 LYS 6 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 2nu5B1 PHE 7 H 0.17 0.25 0.18 -0.55 8.34 8.39 2nu5B1 PHE 7 HA -0.01 0.16 0.87 -0.75 4.62 4.88 2nu5B1 PHE 7 HB2 -0.00 -0.00 0.05 -0.04 3.15 3.15 2nu5B1 PHE 7 HB3 -0.00 -0.02 0.02 -0.04 3.06 3.02 2nu5B1 PHE 7 HD2 -0.01 0.01 -0.04 -0.04 7.28 7.20 2nu5B1 PHE 7 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.27 2nu5B1 PHE 7 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.18 2nu5B1 GLY 8 H 0.09 0.14 0.15 -0.55 8.43 8.27 2nu5B1 GLY 8 HA2 0.07 -0.02 0.31 -0.51 4.01 3.85 2nu5B1 GLY 8 HA3 0.07 0.16 0.72 -0.51 4.01 4.46 2nu5B1 GLY 9 H 0.04 0.09 0.13 -0.55 8.43 8.13 2nu5B1 GLY 9 HA2 0.01 0.16 0.34 -0.51 4.01 4.02 2nu5B1 GLY 9 HA3 0.02 -0.06 0.33 -0.51 4.01 3.79 2nu5B1 SER 10 H 0.01 0.07 0.16 -0.55 8.46 8.15 2nu5B1 SER 10 HA 0.00 0.27 0.65 -0.75 4.49 4.65 2nu5B1 SER 10 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 2nu5B1 SER 10 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 2nu5B1 GLY 11 H 0.02 -0.09 -0.14 -0.55 8.43 7.68 2nu5B1 GLY 11 HA2 0.02 0.16 0.46 -0.51 4.01 4.14 2nu5B1 GLY 11 HA3 0.02 -0.07 0.31 -0.51 4.01 3.77 2nu5B1 GLY 12 H 0.03 0.02 0.12 -0.55 8.43 8.05 2nu5B1 GLY 12 HA2 0.05 -0.03 0.34 -0.51 4.01 3.85 2nu5B1 GLY 12 HA3 0.06 0.13 0.37 -0.51 4.01 4.06 2nu5B1 SER 13 H 0.08 0.12 0.15 -0.55 8.46 8.27 2nu5B1 SER 13 HA 0.05 0.29 1.03 -0.75 4.49 5.11 2nu5B1 SER 13 HB2 0.08 -0.02 0.05 -0.04 3.95 4.03 2nu5B1 SER 13 HB3 0.06 0.05 0.08 -0.04 3.93 4.08 2nu5B1 PRO 14 HA -0.06 0.05 0.45 -0.51 4.44 4.38 2nu5B1 PRO 14 HB2 0.04 -0.06 0.02 -0.04 2.28 2.24 2nu5B1 PRO 14 HB3 -0.04 0.05 0.06 -0.04 2.02 2.05 2nu5B1 PRO 14 HG2 0.02 0.02 0.06 -0.04 2.03 2.10 2nu5B1 PRO 14 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 2nu5B1 PRO 14 HD2 0.05 0.05 0.20 -0.04 3.68 3.93 2nu5B1 PRO 14 HD3 0.03 0.27 0.19 -0.04 3.65 4.10 2nu5B1 PHE 15 H -0.36 0.24 0.25 -0.55 8.34 7.92 2nu5B1 PHE 15 HA 0.04 0.15 0.65 -0.75 4.62 4.71 2nu5B1 PHE 15 HB2 0.03 0.02 0.10 -0.04 3.15 3.25 2nu5B1 PHE 15 HB3 0.03 0.09 -0.03 -0.04 3.06 3.11 2nu5B1 PHE 15 HD2 0.02 0.07 -0.31 -0.04 7.28 7.01 2nu5B1 PHE 15 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.27 2nu5B1 PHE 15 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 2nu5B1 SER 16 H 0.24 0.27 0.16 -0.55 8.46 8.58 2nu5B1 SER 16 HA -0.00 0.00 0.93 -0.75 4.49 4.66 2nu5B1 SER 16 HB2 -0.03 0.00 0.00 -0.04 3.95 3.88 2nu5B1 SER 16 HB3 0.02 0.00 0.10 -0.04 3.93 4.02 2nu5B1 GLY 17 H 0.05 0.21 0.16 -0.55 8.43 8.31 2nu5B1 GLY 17 HA2 0.14 0.11 0.53 -0.51 4.01 4.29 2nu5B1 GLY 17 HA3 0.07 0.06 0.33 -0.51 4.01 3.96 2nu5B1 LEU 18 H -0.01 0.09 -0.19 -0.55 8.37 7.71 2nu5B1 LEU 18 HA 0.03 0.04 0.70 -0.75 4.35 4.37 2nu5B1 LEU 18 HB2 -0.05 0.04 0.05 -0.04 1.64 1.64 2nu5B1 LEU 18 HB3 -0.14 0.04 0.11 -0.04 1.64 1.61 2nu5B1 LEU 18 HG -0.14 -0.01 -0.23 -0.04 1.64 1.23 2nu5B1 LEU 18 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2nu5B1 LEU 18 HD23 -0.16 -0.01 -0.24 -0.04 0.89 0.44 2nu5B1 SER 19 H 0.11 0.09 0.19 -0.55 8.46 8.31 2nu5B1 SER 19 HA 0.24 0.22 0.82 -0.75 4.49 5.01 2nu5B1 SER 19 HB2 0.10 0.10 -0.02 -0.04 3.95 4.09 2nu5B1 SER 19 HB3 0.10 0.00 0.13 -0.04 3.93 4.11 2nu5B1 SER 20 H 0.18 0.07 0.28 -0.55 8.46 8.44 2nu5B1 SER 20 HA 0.16 0.32 0.90 -0.75 4.49 5.12 2nu5B1 SER 20 HB2 0.06 0.09 -0.07 -0.04 3.95 3.99 2nu5B1 SER 20 HB3 0.08 0.07 -0.21 -0.04 3.93 3.83 2nu5B1 ILE 21 H 0.06 0.69 0.36 -0.55 8.25 8.81 2nu5B1 ILE 21 HA 0.04 0.30 1.02 -0.75 4.18 4.79 2nu5B1 ILE 21 HB -0.12 -0.03 0.04 -0.04 1.89 1.73 2nu5B1 ILE 21 HG12 0.05 0.00 -0.02 -0.04 1.49 1.48 2nu5B1 ILE 21 HG13 0.15 0.00 -0.48 -0.04 1.21 0.84 2nu5B1 ILE 21 HG23 -0.18 -0.03 -0.20 -0.04 0.93 0.48 2nu5B1 ILE 21 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 2nu5B1 ALA 22 H 0.04 0.57 0.35 -0.55 8.40 8.81 2nu5B1 ALA 22 HA 0.19 0.22 0.52 -0.75 4.34 4.51 2nu5B1 ALA 22 HB3 0.07 0.01 -0.07 -0.04 1.41 1.37 2nu5B1 VAL 23 H 0.07 0.26 0.19 -0.55 8.24 8.21 2nu5B1 VAL 23 HA 0.06 0.16 0.83 -0.75 4.13 4.42 2nu5B1 VAL 23 HB 0.05 0.16 0.08 -0.04 2.12 2.38 2nu5B1 VAL 23 HG13 0.25 -0.03 -0.13 -0.04 0.97 1.02 2nu5B1 VAL 23 HG23 -0.16 -0.02 -0.11 -0.04 0.95 0.62 2nu5B1 ARG 24 H 0.02 0.40 0.13 -0.55 8.46 8.46 2nu5B1 ARG 24 HA -0.01 0.33 0.65 -0.75 4.34 4.56 2nu5B1 ARG 24 HB2 0.07 -0.13 -0.07 -0.04 1.90 1.73 2nu5B1 ARG 24 HB3 0.06 0.26 -0.17 -0.04 1.80 1.90 2nu5B1 ARG 24 HG2 0.06 -0.03 -0.16 -0.04 1.67 1.50 2nu5B1 ARG 24 HG3 0.11 -0.09 -0.23 -0.04 1.67 1.41 2nu5B1 ARG 24 HD2 0.17 -0.06 -0.12 -0.04 3.22 3.17 2nu5B1 ARG 24 HD3 0.20 0.16 -0.13 -0.04 3.22 3.41 2nu5B1 SER 25 H -0.01 0.63 0.31 -0.55 8.46 8.85 2nu5B1 SER 25 HA 0.04 -0.00 0.96 -0.75 4.49 4.73 2nu5B1 SER 25 HB2 0.06 0.08 -0.02 -0.04 3.95 4.04 2nu5B1 SER 25 HB3 0.04 0.00 -0.22 -0.04 3.93 3.72 2nu5B1 GLY 26 H -0.00 0.64 0.14 -0.55 8.43 8.66 2nu5B1 GLY 26 HA2 -0.02 0.18 0.67 -0.51 4.01 4.33 2nu5B1 GLY 26 HA3 -0.05 -0.10 0.44 -0.51 4.01 3.78 2nu5B1 SER 27 H -0.19 0.11 0.16 -0.55 8.46 7.99 2nu5B1 SER 27 HA -0.14 0.15 0.57 -0.75 4.49 4.32 2nu5B1 SER 27 HB2 -0.63 -0.03 0.09 -0.04 3.95 3.35 2nu5B1 SER 27 HB3 -0.47 -0.01 0.08 -0.04 3.93 3.50 2nu5B1 TYR 28 H -0.19 -0.04 -0.03 -0.55 8.29 7.47 2nu5B1 TYR 28 HA -0.04 0.30 0.95 -0.75 4.56 5.01 2nu5B1 TYR 28 HB2 -0.41 -0.08 -0.21 -0.04 3.06 2.32 2nu5B1 TYR 28 HB3 -0.16 0.21 0.07 -0.04 2.98 3.07 2nu5B1 TYR 28 HD2 -0.75 0.09 -0.09 -0.04 7.15 6.36 2nu5B1 TYR 28 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.72 2nu5B1 LEU 29 H 0.12 0.76 0.21 -0.55 8.37 8.91 2nu5B1 LEU 29 HA 0.08 0.17 0.98 -0.75 4.35 4.82 2nu5B1 LEU 29 HB2 0.08 0.09 0.15 -0.04 1.64 1.92 2nu5B1 LEU 29 HB3 0.08 -0.02 -0.02 -0.04 1.64 1.64 2nu5B1 LEU 29 HG 0.11 0.00 -0.12 -0.04 1.64 1.59 2nu5B1 LEU 29 HD13 0.11 0.03 -0.02 -0.04 0.93 1.01 2nu5B1 LEU 29 HD23 0.11 -0.03 -0.37 -0.04 0.89 0.56 2nu5B1 ASP 30 H 0.07 0.38 0.06 -0.55 8.40 8.36 2nu5B1 ASP 30 HA 0.26 -0.03 0.68 -0.75 4.63 4.78 2nu5B1 ASP 30 HB2 0.10 0.13 -0.30 -0.04 2.71 2.60 2nu5B1 ASP 30 HB3 0.16 -0.04 -0.18 -0.04 2.70 2.59 2nu5B1 ALA 31 H 0.05 0.46 0.10 -0.55 8.40 8.47 2nu5B1 ALA 31 HA -0.03 0.23 0.59 -0.75 4.34 4.37 2nu5B1 ALA 31 HB3 -0.22 0.02 -0.28 -0.04 1.41 0.89 2nu5B1 ILE 32 H -0.02 0.60 0.29 -0.55 8.25 8.56 2nu5B1 ILE 32 HA 0.04 0.19 0.82 -0.75 4.18 4.48 2nu5B1 ILE 32 HB 0.07 -0.03 0.01 -0.04 1.89 1.90 2nu5B1 ILE 32 HG12 0.08 -0.01 -0.12 -0.04 1.49 1.40 2nu5B1 ILE 32 HG13 0.09 0.12 0.14 -0.04 1.21 1.52 2nu5B1 ILE 32 HG23 0.08 0.01 -0.05 -0.04 0.93 0.93 2nu5B1 ILE 32 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 2nu5B1 ILE 33 H 0.05 0.70 0.21 -0.55 8.25 8.66 2nu5B1 ILE 33 HA -0.00 0.36 0.70 -0.75 4.18 4.49 2nu5B1 ILE 33 HB 0.05 -0.10 -0.09 -0.04 1.89 1.71 2nu5B1 ILE 33 HG12 0.11 0.06 -0.32 -0.04 1.49 1.31 2nu5B1 ILE 33 HG13 -0.08 0.02 -0.53 -0.04 1.21 0.58 2nu5B1 ILE 33 HG23 0.04 -0.03 -0.58 -0.04 0.93 0.33 2nu5B1 ILE 33 HD13 0.04 0.01 -0.51 -0.04 0.88 0.38 2nu5B1 ILE 34 H 0.10 0.73 0.14 -0.55 8.25 8.67 2nu5B1 ILE 34 HA 0.09 0.24 0.82 -0.75 4.18 4.57 2nu5B1 ILE 34 HB 0.18 0.06 0.15 -0.04 1.89 2.24 2nu5B1 ILE 34 HG12 0.07 0.00 -0.07 -0.04 1.49 1.45 2nu5B1 ILE 34 HG13 0.13 0.00 -0.35 -0.04 1.21 0.94 2nu5B1 ILE 34 HG23 0.07 0.00 -0.00 -0.04 0.93 0.95 2nu5B1 ILE 34 HD13 0.04 0.04 -0.05 -0.04 0.88 0.86 2nu5B1 ASP 35 H 0.09 0.65 0.34 -0.55 8.40 8.93 2nu5B1 ASP 35 HA 0.07 -0.01 0.36 -0.75 4.63 4.30 2nu5B1 ASP 35 HB2 0.06 0.17 0.10 -0.04 2.71 3.01 2nu5B1 ASP 35 HB3 0.05 0.04 0.26 -0.04 2.70 3.00 2nu5B1 GLY 36 H 0.05 0.08 -0.60 -0.55 8.43 7.41 2nu5B1 GLY 36 HA2 0.04 -0.02 0.08 -0.51 4.01 3.60 2nu5B1 GLY 36 HA3 0.03 0.13 0.31 -0.51 4.01 3.97 2nu5B1 VAL 37 H 0.04 0.54 -0.57 -0.55 8.24 7.69 2nu5B1 VAL 37 HA -0.03 0.09 0.56 -0.75 4.13 4.00 2nu5B1 VAL 37 HB 0.05 0.04 0.13 -0.04 2.12 2.30 2nu5B1 VAL 37 HG13 -0.14 0.01 -0.12 -0.04 0.97 0.68 2nu5B1 VAL 37 HG23 0.03 0.03 -0.03 -0.04 0.95 0.95 2nu5B1 HIS 38 H -0.03 0.15 0.17 -0.55 8.41 8.15 2nu5B1 HIS 38 HA -0.11 0.04 0.23 -0.75 4.63 4.04 2nu5B1 HIS 38 HB2 -0.06 0.02 -0.02 -0.04 3.26 3.16 2nu5B1 HIS 38 HB3 -0.10 -0.02 0.09 -0.04 3.20 3.13 2nu5B1 HIS 38 HD2 -0.03 -0.07 -0.33 -0.04 6.97 6.49 2nu5B1 HIS 38 HE1 0.01 0.08 -0.20 -0.04 7.75 7.59 2nu5B1 HIS 39 H -0.37 0.51 0.22 -0.55 8.41 8.22 2nu5B1 HIS 39 HA -0.01 0.14 0.91 -0.75 4.63 4.91 2nu5B1 HIS 39 HB2 -0.05 -0.03 0.17 -0.04 3.26 3.31 2nu5B1 HIS 39 HB3 -0.02 -0.06 -0.03 -0.04 3.20 3.05 2nu5B1 HIS 39 HD2 -0.00 -0.04 -0.06 -0.04 6.97 6.83 2nu5B1 HIS 39 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 2nu5B1 GLY 40 H 0.08 0.24 0.10 -0.55 8.43 8.31 2nu5B1 GLY 40 HA2 0.04 -0.00 0.12 -0.51 4.01 3.66 2nu5B1 GLY 40 HA3 -0.01 0.19 0.83 -0.51 4.01 4.51 2nu5B1 GLY 41 H 0.09 0.51 0.05 -0.55 8.43 8.54 2nu5B1 GLY 41 HA2 0.10 0.13 0.63 -0.51 4.01 4.36 2nu5B1 GLY 41 HA3 0.05 0.00 0.51 -0.51 4.01 4.06 2nu5B1 SER 42 H 0.05 0.07 0.16 -0.55 8.46 8.19 2nu5B1 SER 42 HA 0.09 0.26 0.81 -0.75 4.49 4.90 2nu5B1 SER 42 HB2 0.00 0.00 0.07 -0.04 3.95 3.99 2nu5B1 SER 42 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2nu5B1 GLY 43 H 0.08 -0.02 -0.07 -0.55 8.43 7.88 2nu5B1 GLY 43 HA2 0.06 0.09 0.51 -0.51 4.01 4.15 2nu5B1 GLY 43 HA3 0.11 -0.06 0.24 -0.51 4.01 3.80 2nu5B1 GLY 44 H 0.04 0.02 0.07 -0.55 8.43 8.02 2nu5B1 GLY 44 HA2 0.01 -0.02 0.23 -0.51 4.01 3.73 2nu5B1 GLY 44 HA3 0.03 -0.08 0.10 -0.51 4.01 3.55 2nu5B1 ASN 45 H 0.01 0.63 0.39 -0.55 8.53 9.00 2nu5B1 ASN 45 HA 0.01 0.21 0.97 -0.75 4.76 5.20 2nu5B1 ASN 45 HB2 0.00 0.01 0.10 -0.04 2.88 2.95 2nu5B1 ASN 45 HB3 0.00 0.06 0.03 -0.04 2.79 2.84 2nu5B1 ASN 45 HD21 0.01 -0.04 -0.10 -0.04 7.03 6.86 2nu5B1 ASN 45 HD22 0.01 0.12 -0.05 -0.04 7.74 7.78 2nu5B1 LEU 46 H 0.00 0.15 0.16 -0.55 8.37 8.14 2nu5B1 LEU 46 HA -0.02 0.17 0.84 -0.75 4.35 4.58 2nu5B1 LEU 46 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 2nu5B1 LEU 46 HB3 0.01 -0.05 0.15 -0.04 1.64 1.71 2nu5B1 LEU 46 HG 0.01 0.32 -0.21 -0.04 1.64 1.72 2nu5B1 LEU 46 HD13 0.04 0.01 -0.15 -0.04 0.93 0.78 2nu5B1 LEU 46 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 2nu5B1 SER 47 H -0.13 0.68 0.42 -0.55 8.46 8.89 2nu5B1 SER 47 HA -0.18 0.06 0.50 -0.75 4.49 4.12 2nu5B1 SER 47 HB2 -0.90 0.01 0.17 -0.04 3.95 3.19 2nu5B1 SER 47 HB3 -0.72 -0.01 0.20 -0.04 3.93 3.37 2nu5B1 PRO 48 HA 0.05 0.07 0.63 -0.51 4.44 4.67 2nu5B1 PRO 48 HB2 0.13 0.05 -0.14 -0.04 2.28 2.28 2nu5B1 PRO 48 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 2nu5B1 PRO 48 HG2 0.12 0.03 0.08 -0.04 2.03 2.21 2nu5B1 PRO 48 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 2nu5B1 PRO 48 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 2nu5B1 PRO 48 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 2nu5B1 THR 49 H 0.06 0.11 0.14 -0.55 8.28 8.04 2nu5B1 THR 49 HA 0.12 0.19 0.69 -0.75 4.39 4.63 2nu5B1 THR 49 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 2nu5B1 THR 49 HG23 0.04 -0.02 -0.35 -0.04 1.22 0.85 2nu5B1 PHE 50 H 0.13 0.80 0.36 -0.55 8.34 9.08 2nu5B1 PHE 50 HA -0.03 0.14 0.78 -0.75 4.62 4.76 2nu5B1 PHE 50 HB2 -0.02 0.04 0.04 -0.04 3.15 3.17 2nu5B1 PHE 50 HB3 -0.29 -0.08 0.18 -0.04 3.06 2.84 2nu5B1 PHE 50 HD2 -0.36 -0.01 -0.30 -0.04 7.28 6.57 2nu5B1 PHE 50 HE2 -0.27 -0.02 -0.30 -0.04 7.38 6.75 2nu5B1 PHE 50 HZ 0.06 -0.10 -0.20 -0.04 7.32 7.04 2nu5B1 THR 51 H -0.45 0.23 0.12 -0.55 8.28 7.63 2nu5B1 THR 51 HA -0.04 0.22 1.03 -0.75 4.39 4.85 2nu5B1 THR 51 HB -0.13 -0.03 0.10 -0.04 4.32 4.21 2nu5B1 THR 51 HG23 0.01 0.04 -0.07 -0.04 1.22 1.15 2nu5B1 PHE 52 H 0.21 0.52 0.22 -0.55 8.34 8.73 2nu5B1 PHE 52 HA 0.16 -0.07 0.47 -0.75 4.62 4.42 2nu5B1 PHE 52 HB2 0.11 0.03 0.16 -0.04 3.15 3.41 2nu5B1 PHE 52 HB3 0.13 0.23 0.03 -0.04 3.06 3.41 2nu5B1 PHE 52 HD2 0.16 0.01 -0.37 -0.04 7.28 7.04 2nu5B1 PHE 52 HE2 -0.06 -0.08 -0.31 -0.04 7.38 6.89 2nu5B1 PHE 52 HZ -0.50 -0.03 -0.17 -0.04 7.32 6.57 2nu5B1 GLY 53 H 0.13 0.01 0.14 -0.55 8.43 8.16 2nu5B1 GLY 53 HA2 0.06 0.11 0.52 -0.51 4.01 4.19 2nu5B1 GLY 53 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 2nu5B1 SER 54 H 0.07 0.11 0.15 -0.55 8.46 8.23 2nu5B1 SER 54 HA 0.11 0.09 0.61 -0.75 4.49 4.54 2nu5B1 SER 54 HB2 0.06 -0.03 0.14 -0.04 3.95 4.08 2nu5B1 SER 54 HB3 0.07 0.06 0.04 -0.04 3.93 4.05 2nu5B1 GLY 55 H 0.11 0.21 0.17 -0.55 8.43 8.37 2nu5B1 GLY 55 HA2 0.13 0.01 0.26 -0.51 4.01 3.90 2nu5B1 GLY 55 HA3 0.08 0.08 0.32 -0.51 4.01 3.98 2nu5B1 GLU 56 H 0.14 0.44 -0.41 -0.55 8.60 8.22 2nu5B1 GLU 56 HA -0.07 0.10 0.84 -0.75 4.29 4.40 2nu5B1 GLU 56 HB2 0.12 0.06 -0.16 -0.04 2.09 2.07 2nu5B1 GLU 56 HB3 0.28 0.06 0.02 -0.04 1.99 2.31 2nu5B1 GLU 56 HG2 0.40 0.03 -0.27 -0.04 2.34 2.47 2nu5B1 GLU 56 HG3 0.12 -0.13 0.02 -0.04 2.34 2.30 2nu5B1 TYR 57 H -0.27 0.13 0.27 -0.55 8.29 7.87 2nu5B1 TYR 57 HA -0.24 0.19 0.78 -0.75 4.56 4.53 2nu5B1 TYR 57 HB2 -0.13 0.05 0.08 -0.04 3.06 3.02 2nu5B1 TYR 57 HB3 -0.10 0.10 -0.21 -0.04 2.98 2.73 2nu5B1 TYR 57 HD2 0.01 0.10 -0.40 -0.04 7.15 6.82 2nu5B1 TYR 57 HE2 0.09 0.10 -0.01 -0.04 6.85 6.99 2nu5B1 ILE 58 H -0.11 0.20 0.13 -0.55 8.25 7.92 2nu5B1 ILE 58 HA 0.06 0.13 0.73 -0.75 4.18 4.34 2nu5B1 ILE 58 HB -0.17 -0.08 0.11 -0.04 1.89 1.71 2nu5B1 ILE 58 HG12 -1.12 0.04 -0.09 -0.04 1.49 0.28 2nu5B1 ILE 58 HG13 -0.26 -0.04 -0.00 -0.04 1.21 0.87 2nu5B1 ILE 58 HG23 -0.11 0.02 -0.16 -0.04 0.93 0.63 2nu5B1 ILE 58 HD13 -0.51 0.01 -0.09 -0.04 0.88 0.25 2nu5B1 SER 59 H 0.10 0.53 0.50 -0.55 8.46 9.05 2nu5B1 SER 59 HA 0.19 0.49 0.87 -0.75 4.49 5.28 2nu5B1 SER 59 HB2 0.13 -0.06 0.05 -0.04 3.95 4.03 2nu5B1 SER 59 HB3 0.13 -0.00 0.02 -0.04 3.93 4.03 2nu5B1 ASN 60 H 0.08 0.41 0.32 -0.55 8.53 8.79 2nu5B1 ASN 60 HA 0.01 0.27 0.72 -0.75 4.76 5.00 2nu5B1 ASN 60 HB2 0.06 -0.08 0.06 -0.04 2.88 2.89 2nu5B1 ASN 60 HB3 0.03 0.00 0.04 -0.04 2.79 2.82 2nu5B1 ASN 60 HD21 0.06 0.04 -0.14 -0.04 7.03 6.95 2nu5B1 ASN 60 HD22 0.06 -0.01 -0.17 -0.04 7.74 7.59 2nu5B1 MET 61 H -0.01 0.71 0.36 -0.55 8.47 8.98 2nu5B1 MET 61 HA 0.12 0.21 0.97 -0.75 4.52 5.07 2nu5B1 MET 61 HB2 0.00 -0.05 -0.25 -0.04 2.15 1.81 2nu5B1 MET 61 HB3 -0.05 -0.07 0.00 -0.04 2.03 1.87 2nu5B1 MET 61 HG2 0.06 -0.03 -0.14 -0.04 2.63 2.48 2nu5B1 MET 61 HG3 0.19 0.30 0.18 -0.04 2.56 3.19 2nu5B1 MET 61 HE3 -0.08 -0.02 -0.13 -0.04 2.10 1.82 2nu5B1 THR 62 H 0.07 0.67 0.33 -0.55 8.28 8.80 2nu5B1 THR 62 HA 0.01 0.31 1.04 -0.75 4.39 4.99 2nu5B1 THR 62 HB 0.01 -0.06 0.10 -0.04 4.32 4.33 2nu5B1 THR 62 HG23 0.00 -0.00 -0.22 -0.04 1.22 0.96 2nu5B1 ILE 63 H 0.01 0.74 0.33 -0.55 8.25 8.78 2nu5B1 ILE 63 HA 0.05 0.28 1.07 -0.75 4.18 4.82 2nu5B1 ILE 63 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2nu5B1 ILE 63 HG12 0.06 0.04 -0.02 -0.04 1.49 1.53 2nu5B1 ILE 63 HG13 0.03 -0.10 -0.29 -0.04 1.21 0.80 2nu5B1 ILE 63 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.78 2nu5B1 ILE 63 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 2nu5B1 ARG 64 H 0.04 0.49 0.25 -0.55 8.46 8.68 2nu5B1 ARG 64 HA 0.01 0.33 0.74 -0.75 4.34 4.66 2nu5B1 ARG 64 HB2 0.04 -0.14 0.00 -0.04 1.90 1.76 2nu5B1 ARG 64 HB3 0.03 0.23 -0.16 -0.04 1.80 1.85 2nu5B1 ARG 64 HG2 0.01 -0.06 -0.23 -0.04 1.67 1.35 2nu5B1 ARG 64 HG3 0.02 -0.07 -0.21 -0.04 1.67 1.36 2nu5B1 ARG 64 HD2 0.00 -0.07 -0.14 -0.04 3.22 2.98 2nu5B1 ARG 64 HD3 0.02 0.17 -0.11 -0.04 3.22 3.25 2nu5B1 SER 65 H 0.01 0.60 0.38 -0.55 8.46 8.90 2nu5B1 SER 65 HA 0.01 -0.04 0.91 -0.75 4.49 4.61 2nu5B1 SER 65 HB2 0.00 0.17 0.09 -0.04 3.95 4.17 2nu5B1 SER 65 HB3 0.02 -0.03 -0.22 -0.04 3.93 3.65 2nu5B1 GLY 66 H -0.06 0.54 0.16 -0.55 8.43 8.52 2nu5B1 GLY 66 HA2 -0.05 0.17 0.58 -0.51 4.01 4.20 2nu5B1 GLY 66 HA3 -0.09 -0.11 0.49 -0.51 4.01 3.80 2nu5B1 ASP 67 H -0.25 0.07 0.19 -0.55 8.40 7.86 2nu5B1 ASP 67 HA -0.16 0.20 0.81 -0.75 4.63 4.73 2nu5B1 ASP 67 HB2 -0.62 -0.06 0.12 -0.04 2.71 2.11 2nu5B1 ASP 67 HB3 -0.45 0.02 0.09 -0.04 2.70 2.32 2nu5B1 TYR 68 H -0.31 -0.10 0.00 -0.55 8.29 7.33 2nu5B1 TYR 68 HA -0.06 0.38 0.86 -0.75 4.56 4.99 2nu5B1 TYR 68 HB2 -0.47 -0.08 -0.13 -0.04 3.06 2.34 2nu5B1 TYR 68 HB3 -0.17 0.18 0.09 -0.04 2.98 3.04 2nu5B1 TYR 68 HD2 -0.78 0.10 -0.10 -0.04 7.15 6.33 2nu5B1 TYR 68 HE2 0.00 0.02 -0.07 -0.04 6.85 6.75 2nu5B1 ILE 69 H 0.10 0.74 0.22 -0.55 8.25 8.76 2nu5B1 ILE 69 HA 0.05 0.17 0.95 -0.75 4.18 4.59 2nu5B1 ILE 69 HB 0.07 -0.02 0.13 -0.04 1.89 2.03 2nu5B1 ILE 69 HG12 0.06 0.06 -0.44 -0.04 1.49 1.13 2nu5B1 ILE 69 HG13 0.05 -0.03 -0.22 -0.04 1.21 0.98 2nu5B1 ILE 69 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.82 2nu5B1 ILE 69 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.75 2nu5B1 ASP 70 H 0.05 0.51 0.17 -0.55 8.40 8.59 2nu5B1 ASP 70 HA 0.22 -0.03 0.68 -0.75 4.63 4.74 2nu5B1 ASP 70 HB2 0.07 0.14 -0.31 -0.04 2.71 2.57 2nu5B1 ASP 70 HB3 0.13 -0.03 -0.19 -0.04 2.70 2.57 2nu5B1 ASN 71 H 0.07 0.43 0.18 -0.55 8.53 8.66 2nu5B1 ASN 71 HA 0.08 0.33 0.88 -0.75 4.76 5.29 2nu5B1 ASN 71 HB2 0.04 0.21 -0.42 -0.04 2.88 2.67 2nu5B1 ASN 71 HB3 0.03 -0.16 -0.10 -0.04 2.79 2.52 2nu5B1 ASN 71 HD21 -0.03 -0.08 -0.47 -0.04 7.03 6.42 2nu5B1 ASN 71 HD22 0.01 0.29 -0.51 -0.04 7.74 7.48 2nu5B1 ILE 72 H 0.10 0.53 0.34 -0.55 8.25 8.67 2nu5B1 ILE 72 HA 0.10 0.29 0.98 -0.75 4.18 4.80 2nu5B1 ILE 72 HB 0.17 0.00 -0.05 -0.04 1.89 1.96 2nu5B1 ILE 72 HG12 0.30 0.00 -0.15 -0.04 1.49 1.60 2nu5B1 ILE 72 HG13 0.15 0.06 0.09 -0.04 1.21 1.47 2nu5B1 ILE 72 HG23 0.33 -0.01 -0.07 -0.04 0.93 1.15 2nu5B1 ILE 72 HD13 0.19 -0.02 -0.10 -0.04 0.88 0.91 2nu5B1 SER 73 H 0.09 0.68 0.41 -0.55 8.46 9.09 2nu5B1 SER 73 HA -0.04 0.29 0.58 -0.75 4.49 4.56 2nu5B1 SER 73 HB2 -0.10 0.00 0.01 -0.04 3.95 3.82 2nu5B1 SER 73 HB3 -0.07 -0.07 -0.01 -0.04 3.93 3.74 2nu5B1 PHE 74 H -0.23 0.61 0.34 -0.55 8.34 8.50 2nu5B1 PHE 74 HA 0.01 0.10 0.46 -0.75 4.62 4.43 2nu5B1 PHE 74 HB2 0.00 0.12 0.30 -0.04 3.15 3.53 2nu5B1 PHE 74 HB3 0.03 0.01 0.05 -0.04 3.06 3.11 2nu5B1 PHE 74 HD2 -0.04 0.03 -0.40 -0.04 7.28 6.83 2nu5B1 PHE 74 HE2 -0.93 -0.01 -0.21 -0.04 7.38 6.20 2nu5B1 PHE 74 HZ -1.21 0.02 -0.15 -0.04 7.32 5.93 2nu5B1 GLU 75 H 0.24 0.65 0.41 -0.55 8.60 9.35 2nu5B1 GLU 75 HA 0.13 0.36 0.92 -0.75 4.29 4.93 2nu5B1 GLU 75 HB2 0.06 0.02 -0.08 -0.04 2.09 2.05 2nu5B1 GLU 75 HB3 0.09 -0.10 0.08 -0.04 1.99 2.01 2nu5B1 GLU 75 HG2 0.07 0.12 -0.07 -0.04 2.34 2.41 2nu5B1 GLU 75 HG3 0.07 0.07 -0.15 -0.04 2.34 2.28 2nu5B1 THR 76 H 0.17 0.59 0.25 -0.55 8.28 8.75 2nu5B1 THR 76 HA 0.13 0.16 1.21 -0.75 4.39 5.14 2nu5B1 THR 76 HB 0.17 0.00 0.13 -0.04 4.32 4.59 2nu5B1 THR 76 HG23 0.41 0.04 -0.23 -0.04 1.22 1.39 2nu5B1 ASN 77 H -0.20 0.48 0.33 -0.55 8.53 8.60 2nu5B1 ASN 77 HA -0.04 0.11 0.49 -0.75 4.76 4.57 2nu5B1 ASN 77 HB2 -0.18 0.05 0.16 -0.04 2.88 2.87 2nu5B1 ASN 77 HB3 -0.49 0.04 0.16 -0.04 2.79 2.46 2nu5B1 ASN 77 HD21 -0.25 0.51 0.19 -0.04 7.03 7.45 2nu5B1 ASN 77 HD22 -0.21 -0.04 0.03 -0.04 7.74 7.49 2nu5B1 MET 78 H 0.01 -0.04 -0.31 -0.55 8.47 7.57 2nu5B1 MET 78 HA 0.01 0.23 0.70 -0.75 4.52 4.70 2nu5B1 MET 78 HB2 0.08 -0.11 -0.02 -0.04 2.15 2.05 2nu5B1 MET 78 HB3 0.04 0.06 0.11 -0.04 2.03 2.20 2nu5B1 MET 78 HG2 -0.01 -0.11 -0.05 -0.04 2.63 2.42 2nu5B1 MET 78 HG3 0.05 0.00 -0.04 -0.04 2.56 2.52 2nu5B1 MET 78 HE3 0.02 0.04 -0.16 -0.04 2.10 1.96 2nu5B1 GLY 79 H 0.05 0.50 -0.33 -0.55 8.43 8.10 2nu5B1 GLY 79 HA2 0.05 0.06 0.27 -0.51 4.01 3.88 2nu5B1 GLY 79 HA3 0.04 0.12 0.37 -0.51 4.01 4.03 2nu5B1 ARG 80 H 0.14 -0.10 -0.22 -0.55 8.46 7.73 2nu5B1 ARG 80 HA 0.11 0.21 0.78 -0.75 4.34 4.69 2nu5B1 ARG 80 HB2 0.42 -0.12 -0.02 -0.04 1.90 2.14 2nu5B1 ARG 80 HB3 0.32 0.09 0.01 -0.04 1.80 2.18 2nu5B1 ARG 80 HG2 0.08 0.10 -0.09 -0.04 1.67 1.72 2nu5B1 ARG 80 HG3 0.12 -0.07 -0.10 -0.04 1.67 1.57 2nu5B1 ARG 80 HD2 0.02 0.04 -0.00 -0.04 3.22 3.24 2nu5B1 ARG 80 HD3 0.00 0.03 -0.02 -0.04 3.22 3.20 2nu5B1 ARG 81 H 0.12 0.22 0.21 -0.55 8.46 8.46 2nu5B1 ARG 81 HA -0.03 0.24 1.00 -0.75 4.34 4.79 2nu5B1 ARG 81 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 2nu5B1 ARG 81 HB3 -0.07 0.12 -0.09 -0.04 1.80 1.72 2nu5B1 ARG 81 HG2 0.01 -0.04 -0.14 -0.04 1.67 1.46 2nu5B1 ARG 81 HG3 -0.01 -0.00 -0.05 -0.04 1.67 1.57 2nu5B1 ARG 81 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.04 2nu5B1 ARG 81 HD3 -0.10 0.13 -0.12 -0.04 3.22 3.09 2nu5B1 PHE 82 H -0.44 0.67 0.33 -0.55 8.34 8.35 2nu5B1 PHE 82 HA -0.22 0.15 0.87 -0.75 4.62 4.67 2nu5B1 PHE 82 HB2 -1.53 -0.01 -0.08 -0.04 3.15 1.49 2nu5B1 PHE 82 HB3 -2.22 -0.11 0.08 -0.04 3.06 0.78 2nu5B1 PHE 82 HD2 -0.11 -0.03 -0.14 -0.04 7.28 6.96 2nu5B1 PHE 82 HE2 0.11 0.12 -0.08 -0.04 7.38 7.49 2nu5B1 PHE 82 HZ -0.06 -0.14 -0.15 -0.04 7.32 6.93 2nu5B1 GLY 83 H -0.68 0.13 0.07 -0.55 8.43 7.40 2nu5B1 GLY 83 HA2 -1.52 0.17 0.07 -0.51 4.01 2.23 2nu5B1 GLY 83 HA3 -0.63 0.09 0.53 -0.51 4.01 3.50 2nu5B1 PRO 84 HA -0.22 0.28 0.50 -0.51 4.44 4.50 2nu5B1 PRO 84 HB2 -0.15 0.03 -0.12 -0.04 2.28 1.99 2nu5B1 PRO 84 HB3 -0.09 0.02 -0.09 -0.04 2.02 1.82 2nu5B1 PRO 84 HG2 -0.10 0.02 0.01 -0.04 2.03 1.92 2nu5B1 PRO 84 HG3 -0.10 0.00 0.00 -0.04 2.03 1.89 2nu5B1 PRO 84 HD2 -0.20 0.06 0.17 -0.04 3.68 3.67 2nu5B1 PRO 84 HD3 -0.16 0.13 0.32 -0.04 3.65 3.90 2nu5B1 TYR 85 H -0.05 0.54 0.32 -0.55 8.29 8.55 2nu5B1 TYR 85 HA -0.10 0.19 0.78 -0.75 4.56 4.67 2nu5B1 TYR 85 HB2 -0.10 -0.03 0.10 -0.04 3.06 3.00 2nu5B1 TYR 85 HB3 -0.06 -0.01 -0.04 -0.04 2.98 2.83 2nu5B1 TYR 85 HD2 -0.52 0.01 -0.01 -0.04 7.15 6.59 2nu5B1 TYR 85 HE2 -0.94 -0.02 0.02 -0.04 6.85 5.87 2nu5B1 GLY 86 H 0.09 0.20 0.13 -0.55 8.43 8.29 2nu5B1 GLY 86 HA2 0.05 -0.01 0.13 -0.51 4.01 3.67 2nu5B1 GLY 86 HA3 0.07 0.25 0.84 -0.51 4.01 4.66 2nu5B1 GLY 87 H 0.05 0.55 0.13 -0.55 8.43 8.62 2nu5B1 GLY 87 HA2 -0.01 0.16 0.76 -0.51 4.01 4.41 2nu5B1 GLY 87 HA3 -0.01 -0.01 0.45 -0.51 4.01 3.93 2nu5B1 SER 88 H -0.00 0.08 0.16 -0.55 8.46 8.15 2nu5B1 SER 88 HA 0.01 0.31 0.87 -0.75 4.49 4.92 2nu5B1 SER 88 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 2nu5B1 SER 88 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 2nu5B1 GLY 89 H 0.05 -0.01 -0.14 -0.55 8.43 7.78 2nu5B1 GLY 89 HA2 0.04 0.13 0.48 -0.51 4.01 4.14 2nu5B1 GLY 89 HA3 0.09 -0.07 0.29 -0.51 4.01 3.81 2nu5B1 GLY 90 H 0.03 0.02 0.07 -0.55 8.43 8.00 2nu5B1 GLY 90 HA2 -0.01 -0.01 0.19 -0.51 4.01 3.68 2nu5B1 GLY 90 HA3 0.01 -0.03 0.14 -0.51 4.01 3.62 2nu5B1 SER 91 H -0.00 0.58 0.39 -0.55 8.46 8.89 2nu5B1 SER 91 HA 0.00 0.19 0.90 -0.75 4.49 4.83 2nu5B1 SER 91 HB2 -0.01 0.00 0.04 -0.04 3.95 3.95 2nu5B1 SER 91 HB3 -0.01 0.02 0.15 -0.04 3.93 4.06 2nu5B1 ALA 92 H -0.00 0.12 0.16 -0.55 8.40 8.14 2nu5B1 ALA 92 HA 0.00 0.20 0.68 -0.75 4.34 4.47 2nu5B1 ALA 92 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.37 2nu5B1 ASN 93 H -0.00 0.71 0.42 -0.55 8.53 9.12 2nu5B1 ASN 93 HA -0.01 0.11 0.62 -0.75 4.76 4.73 2nu5B1 ASN 93 HB2 -0.01 0.02 0.14 -0.04 2.88 2.98 2nu5B1 ASN 93 HB3 -0.02 -0.00 0.01 -0.04 2.79 2.73 2nu5B1 ASN 93 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.88 2nu5B1 ASN 93 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.64 2nu5B1 THR 94 H -0.02 0.22 0.16 -0.55 8.28 8.10 2nu5B1 THR 94 HA -0.02 0.33 1.24 -0.75 4.39 5.18 2nu5B1 THR 94 HB -0.01 0.00 0.04 -0.04 4.32 4.31 2nu5B1 THR 94 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.02 2nu5B1 LEU 95 H -0.07 0.50 0.32 -0.55 8.37 8.57 2nu5B1 LEU 95 HA -0.13 0.16 0.73 -0.75 4.35 4.36 2nu5B1 LEU 95 HB2 -0.19 -0.11 0.08 -0.04 1.64 1.39 2nu5B1 LEU 95 HB3 -0.36 0.04 -0.09 -0.04 1.64 1.19 2nu5B1 LEU 95 HG -0.21 -0.02 -0.16 -0.04 1.64 1.21 2nu5B1 LEU 95 HD13 -0.61 -0.01 -0.14 -0.04 0.93 0.13 2nu5B1 LEU 95 HD23 -0.39 0.04 -0.04 -0.04 0.89 0.46 2nu5B1 SER 96 H -0.05 0.30 0.08 -0.55 8.46 8.25 2nu5B1 SER 96 HA 0.00 0.11 1.01 -0.75 4.49 4.85 2nu5B1 SER 96 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 2nu5B1 SER 96 HB3 0.02 0.02 -0.03 -0.04 3.93 3.90 2nu5B1 ASN 97 H 0.05 0.18 0.22 -0.55 8.53 8.44 2nu5B1 ASN 97 HA 0.12 0.02 0.43 -0.75 4.76 4.58 2nu5B1 ASN 97 HB2 0.08 -0.06 -0.03 -0.04 2.88 2.83 2nu5B1 ASN 97 HB3 0.09 0.21 0.21 -0.04 2.79 3.26 2nu5B1 ASN 97 HD21 0.12 -0.03 0.04 -0.04 7.03 7.12 2nu5B1 ASN 97 HD22 0.10 0.07 0.06 -0.04 7.74 7.93 2nu5B1 VAL 98 H 0.04 0.49 0.13 -0.55 8.24 8.36 2nu5B1 VAL 98 HA -0.26 0.20 0.91 -0.75 4.13 4.23 2nu5B1 VAL 98 HB -0.01 0.04 -0.06 -0.04 2.12 2.04 2nu5B1 VAL 98 HG13 -0.14 -0.02 -0.35 -0.04 0.97 0.42 2nu5B1 VAL 98 HG23 -0.12 0.03 -0.46 -0.04 0.95 0.36 2nu5B1 LYS 99 H -0.33 0.47 0.20 -0.55 8.42 8.20 2nu5B1 LYS 99 HA -0.09 0.25 0.54 -0.75 4.32 4.27 2nu5B1 LYS 99 HB2 -0.45 0.05 0.02 -0.04 1.87 1.45 2nu5B1 LYS 99 HB3 -0.37 -0.10 0.16 -0.04 1.79 1.43 2nu5B1 LYS 99 HG2 -0.36 0.05 -0.31 -0.04 1.46 0.80 2nu5B1 LYS 99 HG3 -1.14 -0.01 -0.04 -0.04 1.46 0.23 2nu5B1 LYS 99 HD2 -0.56 0.01 -0.06 -0.04 1.69 1.05 2nu5B1 LYS 99 HD3 -0.26 -0.04 -0.07 -0.04 1.68 1.27 2nu5B1 LYS 99 HE2 -0.24 0.01 -0.09 -0.04 2.99 2.63 2nu5B1 LYS 99 HE3 -0.35 -0.00 -0.11 -0.04 2.99 2.49 2nu5B1 VAL 100 H -0.04 0.42 0.10 -0.55 8.24 8.16 2nu5B1 VAL 100 HA 0.00 0.06 0.75 -0.75 4.13 4.19 2nu5B1 VAL 100 HB -0.15 -0.11 0.11 -0.04 2.12 1.93 2nu5B1 VAL 100 HG13 -0.07 0.01 -0.17 -0.04 0.97 0.70 2nu5B1 VAL 100 HG23 -0.11 0.03 -0.15 -0.04 0.95 0.68 2nu5B1 ILE 101 H 0.00 0.68 0.50 -0.55 8.25 8.89 2nu5B1 ILE 101 HA -0.11 0.13 0.81 -0.75 4.18 4.26 2nu5B1 ILE 101 HB -0.01 0.01 -0.11 -0.04 1.89 1.74 2nu5B1 ILE 101 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.28 2nu5B1 ILE 101 HG13 -0.15 0.01 -0.14 -0.04 1.21 0.90 2nu5B1 ILE 101 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.66 2nu5B1 ILE 101 HD13 -0.18 0.02 -0.15 -0.04 0.88 0.53 2nu5B1 GLN 102 H 0.06 0.48 0.33 -0.55 8.47 8.79 2nu5B1 GLN 102 HA -0.02 0.10 0.64 -0.75 4.36 4.33 2nu5B1 GLN 102 HB2 -0.08 0.08 -0.23 -0.04 2.15 1.88 2nu5B1 GLN 102 HB3 -0.03 -0.06 -0.05 -0.04 2.02 1.84 2nu5B1 GLN 102 HG2 -0.17 0.02 -0.09 -0.04 2.40 2.11 2nu5B1 GLN 102 HG3 -0.02 -0.02 -0.31 -0.04 2.39 2.00 2nu5B1 GLN 102 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91 2nu5B1 GLN 102 HE22 -0.07 -0.00 -0.02 -0.04 7.69 7.55 2nu5B1 ILE 103 H 0.01 0.25 0.09 -0.55 8.25 8.05 2nu5B1 ILE 103 HA 0.08 0.22 1.02 -0.75 4.18 4.75 2nu5B1 ILE 103 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 2nu5B1 ILE 103 HG12 0.00 0.05 -0.09 -0.04 1.49 1.41 2nu5B1 ILE 103 HG13 -0.01 -0.13 -0.51 -0.04 1.21 0.52 2nu5B1 ILE 103 HG23 0.03 0.01 -0.12 -0.04 0.93 0.80 2nu5B1 ILE 103 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 2nu5B1 ASN 104 H 0.12 0.61 0.27 -0.55 8.53 8.99 2nu5B1 ASN 104 HA -0.03 0.19 0.77 -0.75 4.76 4.93 2nu5B1 ASN 104 HB2 0.16 0.03 0.08 -0.04 2.88 3.11 2nu5B1 ASN 104 HB3 0.03 -0.02 0.19 -0.04 2.79 2.95 2nu5B1 ASN 104 HD21 -0.15 0.00 -0.05 -0.04 7.03 6.80 2nu5B1 ASN 104 HD22 0.07 0.01 -0.02 -0.04 7.74 7.75 2nu5B1 GLY 105 H -0.03 0.32 0.20 -0.55 8.43 8.37 2nu5B1 GLY 105 HA2 0.01 -0.06 0.11 -0.51 4.01 3.57 2nu5B1 GLY 105 HA3 -0.01 0.24 0.60 -0.51 4.01 4.34 2nu5B1 SER 106 H 0.01 0.52 0.28 -0.55 8.46 8.73 2nu5B1 SER 106 HA 0.00 0.18 0.75 -0.75 4.49 4.67 2nu5B1 SER 106 HB2 0.02 0.00 -0.15 -0.04 3.95 3.78 2nu5B1 SER 106 HB3 0.03 -0.07 0.01 -0.04 3.93 3.86 2nu5B1 ALA 107 H 0.03 0.32 0.22 -0.55 8.40 8.42 2nu5B1 ALA 107 HA 0.04 -0.05 1.07 -0.75 4.34 4.64 2nu5B1 ALA 107 HB3 0.05 0.04 -0.22 -0.04 1.41 1.24 2nu5B1 GLY 108 H -0.00 0.51 0.21 -0.55 8.43 8.60 2nu5B1 GLY 108 HA2 -0.00 0.20 0.69 -0.51 4.01 4.38 2nu5B1 GLY 108 HA3 -0.04 -0.06 0.45 -0.51 4.01 3.85 2nu5B1 ASP 109 H -0.18 0.13 0.18 -0.55 8.40 7.98 2nu5B1 ASP 109 HA -0.11 0.14 0.72 -0.75 4.63 4.63 2nu5B1 ASP 109 HB2 -0.59 -0.03 0.10 -0.04 2.71 2.15 2nu5B1 ASP 109 HB3 -0.56 -0.02 0.02 -0.04 2.70 2.11 2nu5B1 TYR 110 H -0.20 -0.02 0.03 -0.55 8.29 7.55 2nu5B1 TYR 110 HA -0.05 0.33 0.95 -0.75 4.56 5.04 2nu5B1 TYR 110 HB2 -0.52 -0.05 -0.11 -0.04 3.06 2.34 2nu5B1 TYR 110 HB3 -0.19 0.18 0.12 -0.04 2.98 3.05 2nu5B1 TYR 110 HD2 -0.76 0.07 -0.04 -0.04 7.15 6.38 2nu5B1 TYR 110 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.75 2nu5B1 LEU 111 H 0.10 0.70 0.16 -0.55 8.37 8.78 2nu5B1 LEU 111 HA 0.05 0.10 0.77 -0.75 4.35 4.52 2nu5B1 LEU 111 HB2 0.06 -0.01 -0.16 -0.04 1.64 1.48 2nu5B1 LEU 111 HB3 0.07 0.03 0.17 -0.04 1.64 1.87 2nu5B1 LEU 111 HG 0.06 -0.06 -0.27 -0.04 1.64 1.32 2nu5B1 LEU 111 HD13 0.04 0.04 -0.05 -0.04 0.93 0.92 2nu5B1 LEU 111 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.76 2nu5B1 ASP 112 H 0.06 0.33 0.36 -0.55 8.40 8.60 2nu5B1 ASP 112 HA 0.24 -0.00 0.56 -0.75 4.63 4.68 2nu5B1 ASP 112 HB2 0.07 0.06 -0.02 -0.04 2.71 2.78 2nu5B1 ASP 112 HB3 0.11 0.06 -0.03 -0.04 2.70 2.81 2nu5B1 SER 113 H 0.05 0.44 0.21 -0.55 8.46 8.61 2nu5B1 SER 113 HA 0.04 0.18 0.67 -0.75 4.49 4.62 2nu5B1 SER 113 HB2 0.02 0.06 -0.01 -0.04 3.95 3.97 2nu5B1 SER 113 HB3 0.03 0.13 -0.25 -0.04 3.93 3.80 2nu5B1 LEU 114 H 0.02 0.29 0.14 -0.55 8.37 8.28 2nu5B1 LEU 114 HA 0.02 0.26 0.97 -0.75 4.35 4.84 2nu5B1 LEU 114 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 2nu5B1 LEU 114 HB3 0.02 0.01 -0.11 -0.04 1.64 1.52 2nu5B1 LEU 114 HG 0.04 -0.05 -0.35 -0.04 1.64 1.24 2nu5B1 LEU 114 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.85 2nu5B1 LEU 114 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2nu5B1 ASP 115 H 0.03 0.77 -0.01 -0.55 8.40 8.64 2nu5B1 ASP 115 HA -0.05 0.17 0.78 -0.75 4.63 4.77 2nu5B1 ASP 115 HB2 0.04 0.00 -0.17 -0.04 2.71 2.53 2nu5B1 ASP 115 HB3 0.14 -0.12 0.03 -0.04 2.70 2.70 2nu5B1 ILE 116 H -0.06 0.22 0.02 -0.55 8.25 7.89 2nu5B1 ILE 116 HA 0.07 0.21 0.90 -0.75 4.18 4.61 2nu5B1 ILE 116 HB 0.00 0.00 0.10 -0.04 1.89 1.95 2nu5B1 ILE 116 HG12 -0.01 -0.04 -0.21 -0.04 1.49 1.19 2nu5B1 ILE 116 HG13 -0.04 0.02 -0.09 -0.04 1.21 1.06 2nu5B1 ILE 116 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 2nu5B1 ILE 116 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 2nu5B1 TYR 117 H 0.28 0.63 0.35 -0.55 8.29 9.00 2nu5B1 TYR 117 HA -0.01 0.17 0.87 -0.75 4.56 4.84 2nu5B1 TYR 117 HB2 -0.03 -0.10 0.14 -0.04 3.06 3.03 2nu5B1 TYR 117 HB3 -0.06 0.04 -0.02 -0.04 2.98 2.89 2nu5B1 TYR 117 HD2 -0.04 0.04 -0.09 -0.04 7.15 7.01 2nu5B1 TYR 117 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 2nu5B1 TYR 118 H -0.23 0.37 0.20 -0.55 8.29 8.08 2nu5B1 TYR 118 HA -0.12 0.10 0.96 -0.75 4.56 4.75 2nu5B1 TYR 118 HB2 -0.15 0.07 -0.22 -0.04 3.06 2.72 2nu5B1 TYR 118 HB3 -0.09 -0.04 -0.47 -0.04 2.98 2.34 2nu5B1 TYR 118 HD2 -0.14 0.07 -0.52 -0.04 7.15 6.52 2nu5B1 TYR 118 HE2 -0.10 0.04 -0.08 -0.04 6.85 6.67 2nu5B1 GLU 119 H -0.16 0.58 0.29 -0.55 8.60 8.76 2nu5B1 GLU 119 HA -0.24 0.14 0.79 -0.75 4.29 4.22 2nu5B1 GLU 119 HB2 -0.51 -0.06 0.11 -0.04 2.09 1.59 2nu5B1 GLU 119 HB3 -0.24 0.07 -0.01 -0.04 1.99 1.77 2nu5B1 GLU 119 HG2 -0.19 0.05 -0.03 -0.04 2.34 2.12 2nu5B1 GLU 119 HG3 -0.21 -0.04 -0.06 -0.04 2.34 1.99 2nu5B1 GLN 120 H -0.18 0.18 0.10 -0.55 8.47 8.02 2nu5B1 GLN 120 HA -0.05 0.15 0.92 -0.75 4.36 4.62 2nu5B1 GLN 120 HB2 0.13 -0.04 0.03 -0.04 2.15 2.22 2nu5B1 GLN 120 HB3 -0.02 -0.04 0.16 -0.04 2.02 2.08 2nu5B1 GLN 120 HG2 0.06 -0.08 -0.01 -0.04 2.40 2.33 2nu5B1 GLN 120 HG3 0.06 0.15 -0.25 -0.04 2.39 2.31 2nu5B1 GLN 120 HE21 0.04 0.41 0.12 -0.04 6.97 7.49 2nu5B1 GLN 120 HE22 0.07 0.45 0.09 -0.04 7.69 8.26 2nu5B1 TYR 121 H -0.01 0.68 0.26 -0.55 8.29 8.68 2nu5B1 TYR 121 HA 0.02 0.20 0.77 -0.75 4.56 4.79 2nu5B1 TYR 121 HB2 0.04 0.17 0.08 -0.04 3.06 3.32 2nu5B1 TYR 121 HB3 0.03 -0.04 0.05 -0.04 2.98 2.97 2nu5B1 TYR 121 HD2 0.03 0.06 -0.23 -0.04 7.15 6.97 2nu5B1 TYR 121 HE2 -0.06 0.00 -0.17 -0.04 6.85 6.58