============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 41.112 34.034 58.071 -99.200 -91.000 TYR 6 0.840 37.381 27.284 49.983 -99.200 -91.000 HIS 35 0.900 15.803 11.905 36.949 -99.200 -91.000 HIS 36 0.900 12.633 6.837 42.009 -99.200 -91.000 PHE 37 1.000 13.138 14.509 42.863 -99.200 -91.000 PHE 38 1.000 13.952 6.381 48.016 -99.200 -91.000 PHE 41 1.000 11.021 15.831 56.941 -99.200 -91.000 HIS 53 0.900 -0.311 8.915 60.860 -99.200 -91.000 TYR 58 0.840 7.692 7.961 59.897 -99.200 -91.000 HIS 67 0.900 5.404 4.984 41.412 -99.200 -91.000 PHE 69 1.000 4.475 14.528 42.800 -99.200 -91.000 TRP 70 1.040 -1.703 14.573 47.559 -99.200 -91.000 TRP6 70 1.020 -2.381 16.039 49.294 -99.200 -91.000 PHE 78 1.000 10.108 19.549 49.901 -99.200 -91.000 PHE 84 1.000 4.046 9.613 54.762 -99.200 -91.000 TYR 95 0.840 14.300 24.487 49.602 -99.200 -91.000 PHE 101 1.000 17.209 15.294 45.845 -99.200 -91.000 TYR 102 0.840 19.882 6.984 46.252 -99.200 -91.000 PHE 108 1.000 22.798 14.497 42.743 -99.200 -91.000 PHE 112 1.000 22.412 19.078 51.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nysA1 GLN 3 HA -0.02 -0.08 0.22 -0.75 4.36 3.73 2nysA1 ASP 4 H -0.04 0.15 0.11 -0.55 8.40 8.06 2nysA1 ASP 4 HA 0.07 0.11 0.84 -0.75 4.63 4.89 2nysA1 ASP 4 HB2 0.02 0.09 0.10 -0.04 2.71 2.87 2nysA1 ASP 4 HB3 -0.02 0.06 0.16 -0.04 2.70 2.86 2nysA1 HIS 5 H 0.17 0.14 0.22 -0.55 8.41 8.39 2nysA1 HIS 5 HA -0.04 0.24 0.80 -0.75 4.63 4.88 2nysA1 HIS 5 HB2 -0.04 -0.02 0.04 -0.04 3.26 3.21 2nysA1 HIS 5 HB3 -0.03 0.04 0.08 -0.04 3.20 3.24 2nysA1 HIS 5 HD2 -0.01 0.14 -0.10 -0.04 6.97 6.96 2nysA1 HIS 5 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.66 2nysA1 ILE 6 H -0.05 -0.13 0.09 -0.55 8.25 7.62 2nysA1 ILE 6 HA -0.11 0.30 0.83 -0.75 4.18 4.44 2nysA1 ILE 6 HB -0.53 -0.10 0.06 -0.04 1.89 1.28 2nysA1 ILE 6 HG12 -0.11 0.10 -0.06 -0.04 1.49 1.38 2nysA1 ILE 6 HG13 -0.06 -0.12 -0.11 -0.04 1.21 0.88 2nysA1 ILE 6 HG23 -0.60 0.01 -0.21 -0.04 0.93 0.10 2nysA1 ILE 6 HD13 -0.05 0.01 -0.00 -0.04 0.88 0.80 2nysA1 ARG 7 H -0.14 -0.03 -0.02 -0.55 8.46 7.71 2nysA1 ARG 7 HA -0.04 -0.03 0.36 -0.75 4.34 3.88 2nysA1 ARG 7 HB2 -0.06 0.29 0.10 -0.04 1.90 2.19 2nysA1 ARG 7 HB3 -0.02 -0.14 0.10 -0.04 1.80 1.69 2nysA1 ARG 7 HG2 -0.05 0.06 -0.46 -0.04 1.67 1.17 2nysA1 ARG 7 HG3 -0.03 0.07 -0.10 -0.04 1.67 1.56 2nysA1 ARG 7 HD2 -0.04 -0.13 -0.03 -0.04 3.22 2.99 2nysA1 ARG 7 HD3 -0.04 0.13 -0.04 -0.04 3.22 3.23 2nysA1 TYR 8 H 0.01 0.11 0.08 -0.55 8.29 7.94 2nysA1 TYR 8 HA 0.01 0.20 0.45 -0.75 4.56 4.47 2nysA1 TYR 8 HB2 0.01 -0.03 0.14 -0.04 3.06 3.14 2nysA1 TYR 8 HB3 0.01 0.06 0.01 -0.04 2.98 3.03 2nysA1 TYR 8 HD2 0.01 0.00 0.03 -0.04 7.15 7.16 2nysA1 TYR 8 HE2 0.01 0.04 0.00 -0.04 6.85 6.86 2nysA1 ASP 9 H 0.12 0.08 -0.01 -0.55 8.40 8.03 2nysA1 ASP 9 HA 0.08 0.09 0.38 -0.75 4.63 4.42 2nysA1 ASP 9 HB2 0.05 0.10 0.02 -0.04 2.71 2.84 2nysA1 ASP 9 HB3 0.06 0.04 0.12 -0.04 2.70 2.87 2nysA1 ILE 10 H 0.03 0.09 -0.27 -0.55 8.25 7.55 2nysA1 ILE 10 HA 0.04 0.08 0.43 -0.75 4.18 3.97 2nysA1 ILE 10 HB -0.00 0.09 0.08 -0.04 1.89 2.01 2nysA1 ILE 10 HG12 0.00 0.06 0.02 -0.04 1.49 1.53 2nysA1 ILE 10 HG13 0.02 0.04 0.04 -0.04 1.21 1.27 2nysA1 ILE 10 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 2nysA1 ILE 10 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.80 2nysA1 LEU 11 H 0.03 0.27 -0.32 -0.55 8.37 7.81 2nysA1 LEU 11 HA 0.02 0.07 0.57 -0.75 4.35 4.25 2nysA1 LEU 11 HB2 0.06 0.05 0.26 -0.04 1.64 1.96 2nysA1 LEU 11 HB3 0.05 -0.05 0.04 -0.04 1.64 1.63 2nysA1 LEU 11 HG -0.03 0.16 0.10 -0.04 1.64 1.83 2nysA1 LEU 11 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.83 2nysA1 LEU 11 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 2nysA1 ALA 12 H 0.08 0.73 0.09 -0.55 8.40 8.75 2nysA1 ALA 12 HA 0.06 0.04 0.51 -0.75 4.34 4.20 2nysA1 ALA 12 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 2nysA1 GLN 13 H 0.08 0.61 -0.09 -0.55 8.47 8.52 2nysA1 GLN 13 HA 0.23 0.03 0.45 -0.75 4.36 4.31 2nysA1 GLN 13 HB2 0.08 0.08 0.18 -0.04 2.15 2.45 2nysA1 GLN 13 HB3 0.15 -0.00 -0.00 -0.04 2.02 2.12 2nysA1 GLN 13 HG2 0.14 -0.06 0.08 -0.04 2.40 2.52 2nysA1 GLN 13 HG3 0.10 0.05 0.01 -0.04 2.39 2.50 2nysA1 GLN 13 HE21 0.20 -0.45 0.11 -0.04 6.97 6.80 2nysA1 GLN 13 HE22 0.12 0.09 0.02 -0.04 7.69 7.88 2nysA1 ASP 14 H 0.02 0.45 -0.16 -0.55 8.40 8.17 2nysA1 ASP 14 HA -0.08 0.07 0.48 -0.75 4.63 4.35 2nysA1 ASP 14 HB2 -0.02 0.05 0.14 -0.04 2.71 2.84 2nysA1 ASP 14 HB3 -0.01 0.06 0.13 -0.04 2.70 2.84 2nysA1 ALA 15 H 0.02 0.38 -0.32 -0.55 8.40 7.93 2nysA1 ALA 15 HA -0.03 0.04 0.41 -0.75 4.34 4.01 2nysA1 ALA 15 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 2nysA1 LEU 16 H 0.07 0.72 0.01 -0.55 8.37 8.62 2nysA1 LEU 16 HA 0.05 0.01 0.46 -0.75 4.35 4.11 2nysA1 LEU 16 HB2 0.25 0.12 0.16 -0.04 1.64 2.12 2nysA1 LEU 16 HB3 0.19 -0.05 0.01 -0.04 1.64 1.75 2nysA1 LEU 16 HG 0.07 0.07 0.09 -0.04 1.64 1.83 2nysA1 LEU 16 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2nysA1 LEU 16 HD23 0.09 -0.01 0.02 -0.04 0.89 0.94 2nysA1 ARG 17 H -0.00 0.57 -0.30 -0.55 8.46 8.18 2nysA1 ARG 17 HA -0.25 -0.02 0.34 -0.75 4.34 3.66 2nysA1 ARG 17 HB2 -0.41 0.16 0.13 -0.04 1.90 1.75 2nysA1 ARG 17 HB3 -0.20 0.15 0.09 -0.04 1.80 1.80 2nysA1 ARG 17 HG2 -0.22 -0.03 -0.09 -0.04 1.67 1.29 2nysA1 ARG 17 HG3 -0.33 -0.09 0.01 -0.04 1.67 1.23 2nysA1 ARG 17 HD2 -0.25 0.20 -0.20 -0.04 3.22 2.92 2nysA1 ARG 17 HD3 -0.99 -0.05 -0.05 -0.04 3.22 2.10 2nysA1 GLY 18 H -0.10 0.35 -0.72 -0.55 8.43 7.41 2nysA1 GLY 18 HA2 -0.24 0.00 0.41 -0.51 4.01 3.68 2nysA1 GLY 18 HA3 -0.12 0.09 0.32 -0.51 4.01 3.78 2nysA1 VAL 19 H -0.10 0.51 -0.30 -0.55 8.24 7.80 2nysA1 VAL 19 HA -0.13 0.03 0.55 -0.75 4.13 3.83 2nysA1 VAL 19 HB -0.06 0.24 0.21 -0.04 2.12 2.47 2nysA1 VAL 19 HG13 -0.13 -0.02 -0.11 -0.04 0.97 0.66 2nysA1 VAL 19 HG23 -0.03 0.01 0.05 -0.04 0.95 0.93 2nysA1 ILE 20 H -0.23 0.42 -0.09 -0.55 8.25 7.80 2nysA1 ILE 20 HA -0.57 -0.03 0.30 -0.75 4.18 3.13 2nysA1 ILE 20 HB -0.27 0.21 0.01 -0.04 1.89 1.79 2nysA1 ILE 20 HG12 -0.14 0.14 0.07 -0.04 1.49 1.52 2nysA1 ILE 20 HG13 -0.04 0.01 -0.05 -0.04 1.21 1.09 2nysA1 ILE 20 HG23 -0.24 -0.02 -0.04 -0.04 0.93 0.58 2nysA1 ILE 20 HD13 -0.92 -0.04 -0.08 -0.04 0.88 -0.19 2nysA1 ARG 21 H -0.33 0.25 -0.63 -0.55 8.46 7.19 2nysA1 ARG 21 HA -0.27 0.07 0.42 -0.75 4.34 3.80 2nysA1 ARG 21 HB2 -0.26 0.12 0.09 -0.04 1.90 1.81 2nysA1 ARG 21 HB3 -0.26 0.00 -0.00 -0.04 1.80 1.50 2nysA1 ARG 21 HG2 -1.69 -0.04 -0.03 -0.04 1.67 -0.13 2nysA1 ARG 21 HG3 -0.60 0.26 0.10 -0.04 1.67 1.40 2nysA1 ARG 21 HD2 -0.25 -0.03 0.02 -0.04 3.22 2.92 2nysA1 ARG 21 HD3 -0.37 0.06 -0.01 -0.04 3.22 2.86 2nysA1 LYS 22 H -0.17 0.43 -0.04 -0.55 8.42 8.09 2nysA1 LYS 22 HA -0.08 0.09 0.53 -0.75 4.32 4.11 2nysA1 LYS 22 HB2 -0.07 -0.04 0.08 -0.04 1.87 1.80 2nysA1 LYS 22 HB3 -0.09 0.03 0.11 -0.04 1.79 1.81 2nysA1 LYS 22 HG2 -0.12 0.12 0.22 -0.04 1.46 1.64 2nysA1 LYS 22 HG3 -0.12 -0.00 -0.08 -0.04 1.46 1.22 2nysA1 LYS 22 HD2 -0.07 0.01 0.02 -0.04 1.69 1.60 2nysA1 LYS 22 HD3 -0.09 -0.03 0.00 -0.04 1.68 1.52 2nysA1 LYS 22 HE2 -0.07 -0.01 -0.06 -0.04 2.99 2.81 2nysA1 LYS 22 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.88 2nysA1 VAL 23 H -0.19 0.61 -0.14 -0.55 8.24 7.97 2nysA1 VAL 23 HA -0.10 0.05 0.49 -0.75 4.13 3.81 2nysA1 VAL 23 HB -0.33 0.07 0.09 -0.04 2.12 1.91 2nysA1 VAL 23 HG13 -0.28 -0.01 -0.17 -0.04 0.97 0.47 2nysA1 VAL 23 HG23 -0.17 -0.00 -0.02 -0.04 0.95 0.71 2nysA1 LEU 24 H -0.23 0.60 -0.05 -0.55 8.37 8.14 2nysA1 LEU 24 HA -0.09 -0.02 0.31 -0.75 4.35 3.80 2nysA1 LEU 24 HB2 -0.13 0.14 0.10 -0.04 1.64 1.71 2nysA1 LEU 24 HB3 -0.26 -0.04 -0.03 -0.04 1.64 1.27 2nysA1 LEU 24 HG -0.28 0.17 0.09 -0.04 1.64 1.58 2nysA1 LEU 24 HD13 -0.85 -0.01 -0.11 -0.04 0.93 -0.08 2nysA1 LEU 24 HD23 -0.28 -0.04 -0.07 -0.04 0.89 0.46 2nysA1 GLY 25 H -0.07 0.45 -0.52 -0.55 8.43 7.75 2nysA1 GLY 25 HA2 0.01 -0.01 0.45 -0.51 4.01 3.95 2nysA1 GLY 25 HA3 -0.01 0.12 0.31 -0.51 4.01 3.92 2nysA1 GLU 26 H -0.03 0.51 -0.25 -0.55 8.60 8.28 2nysA1 GLU 26 HA 0.01 0.01 0.51 -0.75 4.29 4.06 2nysA1 VAL 27 H 0.03 0.44 -0.18 -0.55 8.24 7.98 2nysA1 VAL 27 HA 0.08 0.04 0.44 -0.75 4.13 3.93 2nysA1 VAL 27 HB 0.06 0.11 0.05 -0.04 2.12 2.30 2nysA1 VAL 27 HG13 0.02 -0.01 -0.36 -0.04 0.97 0.59 2nysA1 VAL 27 HG23 0.18 0.04 -0.04 -0.04 0.95 1.09 2nysA1 ALA 28 H 0.03 0.56 -0.13 -0.55 8.40 8.32 2nysA1 ALA 28 HA 0.10 0.00 0.31 -0.75 4.34 4.00 2nysA1 ALA 28 HB3 0.05 0.02 0.12 -0.04 1.41 1.57 2nysA1 ALA 29 H 0.04 0.23 -0.65 -0.55 8.40 7.48 2nysA1 ALA 29 HA 0.04 -0.02 0.37 -0.75 4.34 3.99 2nysA1 ALA 29 HB3 0.03 0.05 0.15 -0.04 1.41 1.59 2nysA1 THR 30 H 0.05 0.31 0.06 -0.55 8.28 8.16 2nysA1 THR 30 HA 0.05 0.00 0.46 -0.75 4.39 4.14 2nysA1 THR 30 HB 0.05 -0.05 0.09 -0.04 4.32 4.37 2nysA1 THR 30 HG23 0.04 0.07 0.14 -0.04 1.22 1.43 2nysA1 GLY 31 H 0.12 0.29 0.14 -0.55 8.43 8.44 2nysA1 GLY 31 HA2 0.21 0.03 0.22 -0.51 4.01 3.96 2nysA1 GLY 31 HA3 0.10 0.14 0.87 -0.51 4.01 4.61 2nysA1 ARG 32 H 0.13 0.07 0.12 -0.55 8.46 8.24 2nysA1 ARG 32 HA 0.25 0.17 0.82 -0.75 4.34 4.83 2nysA1 ARG 32 HB2 0.08 0.08 0.02 -0.04 1.90 2.03 2nysA1 ARG 32 HB3 0.06 0.06 -0.18 -0.04 1.80 1.69 2nysA1 ARG 32 HG2 0.07 -0.06 -0.10 -0.04 1.67 1.53 2nysA1 ARG 32 HG3 0.07 -0.00 -0.13 -0.04 1.67 1.56 2nysA1 ARG 32 HD2 0.04 -0.05 -0.06 -0.04 3.22 3.11 2nysA1 ARG 32 HD3 0.04 0.03 -0.05 -0.04 3.22 3.19 2nysA1 LEU 33 H 0.19 0.17 0.11 -0.55 8.37 8.29 2nysA1 LEU 33 HA 0.04 0.04 0.51 -0.75 4.35 4.19 2nysA1 LEU 33 HB2 0.02 -0.01 0.11 -0.04 1.64 1.73 2nysA1 LEU 33 HB3 -0.04 0.17 -0.03 -0.04 1.64 1.70 2nysA1 LEU 33 HG -0.43 0.11 0.00 -0.04 1.64 1.29 2nysA1 LEU 33 HD13 -0.34 -0.05 -0.13 -0.04 0.93 0.36 2nysA1 LEU 33 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2nysA1 PRO 34 HA 0.08 0.10 0.66 -0.51 4.44 4.76 2nysA1 PRO 34 HB2 0.09 -0.03 0.01 -0.04 2.28 2.31 2nysA1 PRO 34 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 2nysA1 PRO 34 HG2 0.06 -0.06 0.09 -0.04 2.03 2.08 2nysA1 PRO 34 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2nysA1 PRO 34 HD2 0.07 0.04 0.19 -0.04 3.68 3.94 2nysA1 PRO 34 HD3 0.06 0.21 0.19 -0.04 3.65 4.08 2nysA1 GLY 35 H 0.07 0.11 0.16 -0.55 8.43 8.23 2nysA1 GLY 35 HA2 0.04 0.03 0.34 -0.51 4.01 3.92 2nysA1 GLY 35 HA3 0.07 -0.05 0.40 -0.51 4.01 3.92 2nysA1 ASP 36 H -0.07 0.08 0.16 -0.55 8.40 8.03 2nysA1 ASP 36 HA 0.02 0.22 0.73 -0.75 4.63 4.85 2nysA1 ASP 36 HB2 -0.09 -0.01 0.09 -0.04 2.71 2.66 2nysA1 ASP 36 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 2nysA1 HIS 37 H 0.06 0.47 -0.21 -0.55 8.41 8.18 2nysA1 HIS 37 HA -0.04 -0.09 0.50 -0.75 4.63 4.24 2nysA1 HIS 37 HB2 -0.00 0.23 0.10 -0.04 3.26 3.55 2nysA1 HIS 37 HB3 0.01 -0.04 -0.07 -0.04 3.20 3.06 2nysA1 HIS 37 HD2 0.03 0.22 -0.04 -0.04 6.97 7.14 2nysA1 HIS 37 HE1 0.02 0.00 -0.06 -0.04 7.75 7.67 2nysA1 HIS 38 H -0.32 0.19 0.30 -0.55 8.41 8.04 2nysA1 HIS 38 HA -0.68 0.16 0.62 -0.75 4.63 3.99 2nysA1 HIS 38 HB2 -0.29 0.15 0.17 -0.04 3.26 3.26 2nysA1 HIS 38 HB3 -0.26 0.11 0.03 -0.04 3.20 3.03 2nysA1 HIS 38 HD2 0.13 -0.00 -0.17 -0.04 6.97 6.88 2nysA1 HIS 38 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 2nysA1 PHE 39 H -0.51 0.36 0.29 -0.55 8.34 7.93 2nysA1 PHE 39 HA -0.30 0.36 1.35 -0.75 4.62 5.27 2nysA1 PHE 39 HB2 -0.26 -0.04 -0.01 -0.04 3.15 2.79 2nysA1 PHE 39 HB3 -0.91 0.02 -0.04 -0.04 3.06 2.08 2nysA1 PHE 39 HD2 -0.13 0.05 -0.20 -0.04 7.28 6.96 2nysA1 PHE 39 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.18 2nysA1 PHE 39 HZ -0.02 0.04 -0.14 -0.04 7.32 7.15 2nysA1 PHE 40 H 0.07 0.89 0.44 -0.55 8.34 9.19 2nysA1 PHE 40 HA 0.03 0.27 0.90 -0.75 4.62 5.06 2nysA1 PHE 40 HB2 0.07 -0.05 0.25 -0.04 3.15 3.38 2nysA1 PHE 40 HB3 0.09 -0.00 0.00 -0.04 3.06 3.11 2nysA1 PHE 40 HD2 -0.01 0.03 -0.12 -0.04 7.28 7.14 2nysA1 PHE 40 HE2 0.16 0.00 -0.10 -0.04 7.38 7.40 2nysA1 PHE 40 HZ 0.10 -0.01 -0.07 -0.04 7.32 7.29 2nysA1 ILE 41 H 0.07 0.65 0.23 -0.55 8.25 8.64 2nysA1 ILE 41 HA 0.17 0.26 1.13 -0.75 4.18 4.99 2nysA1 ILE 41 HB 0.17 -0.03 0.08 -0.04 1.89 2.06 2nysA1 ILE 41 HG12 0.14 0.02 -0.14 -0.04 1.49 1.48 2nysA1 ILE 41 HG13 0.03 -0.07 -0.42 -0.04 1.21 0.71 2nysA1 ILE 41 HG23 0.29 0.01 -0.18 -0.04 0.93 1.00 2nysA1 ILE 41 HD13 0.07 0.00 -0.13 -0.04 0.88 0.78 2nysA1 THR 42 H 0.22 0.68 0.33 -0.55 8.28 8.96 2nysA1 THR 42 HA 0.21 0.19 1.01 -0.75 4.39 5.05 2nysA1 THR 42 HB 0.14 -0.13 0.20 -0.04 4.32 4.49 2nysA1 THR 42 HG23 0.06 0.04 -0.01 -0.04 1.22 1.28 2nysA1 PHE 43 H 0.18 0.25 0.21 -0.55 8.34 8.43 2nysA1 PHE 43 HA 0.06 0.16 1.00 -0.75 4.62 5.09 2nysA1 PHE 43 HB2 0.02 0.11 -0.18 -0.04 3.15 3.05 2nysA1 PHE 43 HB3 0.07 -0.06 -0.36 -0.04 3.06 2.67 2nysA1 PHE 43 HD2 -0.02 0.06 -0.19 -0.04 7.28 7.09 2nysA1 PHE 43 HE2 -0.09 0.03 -0.20 -0.04 7.38 7.08 2nysA1 PHE 43 HZ -0.14 -0.03 -0.21 -0.04 7.32 6.90 2nysA1 LEU 44 H 0.15 0.50 0.19 -0.55 8.37 8.67 2nysA1 LEU 44 HA -0.15 0.26 0.99 -0.75 4.35 4.68 2nysA1 LEU 44 HB2 0.04 0.04 0.27 -0.04 1.64 1.95 2nysA1 LEU 44 HB3 -0.02 -0.11 0.13 -0.04 1.64 1.60 2nysA1 LEU 44 HG 0.05 0.08 -0.02 -0.04 1.64 1.71 2nysA1 LEU 44 HD13 0.03 0.00 -0.20 -0.04 0.93 0.72 2nysA1 LEU 44 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.71 2nysA1 THR 45 H -0.30 0.60 0.19 -0.55 8.28 8.22 2nysA1 THR 45 HA -0.17 0.02 0.31 -0.75 4.39 3.80 2nysA1 THR 45 HB -0.11 0.01 -0.05 -0.04 4.32 4.14 2nysA1 THR 45 HG23 -0.42 -0.01 -0.21 -0.04 1.22 0.53 2nysA1 GLY 46 H -0.07 0.02 -0.22 -0.55 8.43 7.62 2nysA1 GLY 46 HA2 -0.02 0.13 0.58 -0.51 4.01 4.19 2nysA1 GLY 46 HA3 -0.02 -0.06 0.29 -0.51 4.01 3.71 2nysA1 ALA 47 H 0.01 -0.00 -0.14 -0.55 8.40 7.72 2nysA1 ALA 47 HA 0.01 0.01 0.34 -0.75 4.34 3.95 2nysA1 ALA 47 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 2nysA1 PRO 48 HA 0.00 0.10 0.58 -0.51 4.44 4.61 2nysA1 PRO 48 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.24 2nysA1 PRO 48 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 2nysA1 PRO 48 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 2nysA1 PRO 48 HG3 0.00 0.02 0.09 -0.04 2.03 2.09 2nysA1 PRO 48 HD2 0.01 0.11 0.24 -0.04 3.68 4.00 2nysA1 PRO 48 HD3 0.00 0.12 0.19 -0.04 3.65 3.92 2nysA1 GLY 49 H -0.01 0.16 0.15 -0.55 8.43 8.19 2nysA1 GLY 49 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.73 2nysA1 GLY 49 HA3 -0.03 0.09 0.57 -0.51 4.01 4.13 2nysA1 VAL 50 H -0.00 0.28 -0.47 -0.55 8.24 7.49 2nysA1 VAL 50 HA -0.05 0.24 0.60 -0.75 4.13 4.16 2nysA1 VAL 50 HB 0.05 0.19 0.04 -0.04 2.12 2.35 2nysA1 VAL 50 HG13 0.18 -0.05 -0.14 -0.04 0.97 0.92 2nysA1 VAL 50 HG23 0.10 0.04 -0.10 -0.04 0.95 0.96 2nysA1 ARG 51 H -0.07 0.46 0.31 -0.55 8.46 8.60 2nysA1 ARG 51 HA -0.01 0.20 1.02 -0.75 4.34 4.80 2nysA1 ARG 51 HB2 -0.06 0.00 0.14 -0.04 1.90 1.94 2nysA1 ARG 51 HB3 -0.03 -0.04 0.07 -0.04 1.80 1.76 2nysA1 ARG 51 HG2 -0.02 -0.05 -0.06 -0.04 1.67 1.50 2nysA1 ARG 51 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 2nysA1 ARG 51 HD2 -0.02 0.40 -0.56 -0.04 3.22 3.00 2nysA1 ARG 51 HD3 -0.04 0.11 -0.46 -0.04 3.22 2.79 2nysA1 ILE 52 H 0.01 0.34 0.11 -0.55 8.25 8.16 2nysA1 ILE 52 HA 0.01 0.26 0.96 -0.75 4.18 4.66 2nysA1 ILE 52 HB 0.00 -0.09 0.07 -0.04 1.89 1.83 2nysA1 ILE 52 HG12 0.02 0.09 -0.03 -0.04 1.49 1.53 2nysA1 ILE 52 HG13 0.00 0.02 -0.30 -0.04 1.21 0.89 2nysA1 ILE 52 HG23 0.10 0.01 -0.24 -0.04 0.93 0.75 2nysA1 ILE 52 HD13 -0.03 -0.00 -0.18 -0.04 0.88 0.62 2nysA1 SER 53 H 0.04 0.13 0.19 -0.55 8.46 8.28 2nysA1 SER 53 HA 0.05 0.17 0.53 -0.75 4.49 4.49 2nysA1 SER 53 HB2 0.10 -0.07 0.19 -0.04 3.95 4.13 2nysA1 SER 53 HB3 0.09 0.13 0.19 -0.04 3.93 4.30 2nysA1 GLN 54 H 0.06 0.19 0.20 -0.55 8.47 8.36 2nysA1 GLN 54 HA 0.03 0.15 0.38 -0.75 4.36 4.16 2nysA1 HIS 55 H 0.16 0.03 -0.21 -0.55 8.41 7.84 2nysA1 HIS 55 HA 0.02 0.10 0.37 -0.75 4.63 4.36 2nysA1 HIS 55 HB2 0.04 0.03 0.09 -0.04 3.26 3.39 2nysA1 HIS 55 HB3 0.05 -0.09 0.09 -0.04 3.20 3.21 2nysA1 HIS 55 HD2 0.13 0.02 -0.02 -0.04 6.97 7.05 2nysA1 HIS 55 HE1 0.06 -0.00 -0.05 -0.04 7.75 7.71 2nysA1 LEU 56 H -0.03 0.05 -0.19 -0.55 8.37 7.64 2nysA1 LEU 56 HA -0.26 0.07 0.43 -0.75 4.35 3.84 2nysA1 LEU 56 HB2 -0.09 -0.00 0.07 -0.04 1.64 1.57 2nysA1 LEU 56 HB3 -0.20 0.07 -0.07 -0.04 1.64 1.40 2nysA1 LEU 56 HG -0.14 -0.07 0.00 -0.04 1.64 1.39 2nysA1 LEU 56 HD13 -0.19 -0.00 -0.05 -0.04 0.93 0.65 2nysA1 LEU 56 HD23 -0.67 0.01 -0.07 -0.04 0.89 0.12 2nysA1 LYS 57 H -0.02 0.61 -0.10 -0.55 8.42 8.36 2nysA1 LYS 57 HA -0.02 0.13 0.35 -0.75 4.32 4.03 2nysA1 LYS 57 HB2 -0.00 0.07 -0.03 -0.04 1.87 1.86 2nysA1 LYS 57 HB3 -0.00 -0.04 -0.07 -0.04 1.79 1.64 2nysA1 LYS 57 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.38 2nysA1 LYS 57 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.36 2nysA1 LYS 57 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.56 2nysA1 LYS 57 HD3 -0.03 0.17 0.13 -0.04 1.68 1.92 2nysA1 LYS 57 HE2 -0.03 0.14 -0.27 -0.04 2.99 2.79 2nysA1 LYS 57 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2nysA1 SER 58 H -0.02 0.32 -0.46 -0.55 8.46 7.76 2nysA1 SER 58 HA -0.03 0.10 0.56 -0.75 4.49 4.37 2nysA1 SER 58 HB2 0.00 0.08 0.09 -0.04 3.95 4.08 2nysA1 SER 58 HB3 -0.01 -0.10 0.02 -0.04 3.93 3.80 2nysA1 LYS 59 H -0.10 0.32 -0.05 -0.55 8.42 8.04 2nysA1 LYS 59 HA -0.21 -0.01 0.46 -0.75 4.32 3.80 2nysA1 LYS 59 HB2 -0.21 0.04 0.13 -0.04 1.87 1.79 2nysA1 LYS 59 HB3 -0.27 0.03 0.13 -0.04 1.79 1.64 2nysA1 LYS 59 HG2 -1.02 0.00 -0.07 -0.04 1.46 0.33 2nysA1 LYS 59 HG3 -0.31 -0.04 0.08 -0.04 1.46 1.15 2nysA1 LYS 59 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2nysA1 LYS 59 HD3 -0.22 -0.01 -0.07 -0.04 1.68 1.35 2nysA1 LYS 59 HE2 0.17 -0.07 -0.06 -0.04 2.99 2.99 2nysA1 LYS 59 HE3 0.11 0.03 -0.04 -0.04 2.99 3.04 2nysA1 TYR 60 H -0.02 0.48 -0.41 -0.55 8.29 7.79 2nysA1 TYR 60 HA -0.09 0.04 0.87 -0.75 4.56 4.63 2nysA1 TYR 60 HB2 -0.18 0.05 -0.01 -0.04 3.06 2.88 2nysA1 TYR 60 HB3 -0.15 0.10 -0.07 -0.04 2.98 2.82 2nysA1 TYR 60 HD2 -0.18 0.11 0.03 -0.04 7.15 7.07 2nysA1 TYR 60 HE2 -0.20 -0.06 -0.03 -0.04 6.85 6.52 2nysA1 ALA 61 H -0.02 0.07 0.06 -0.55 8.40 7.96 2nysA1 ALA 61 HA -0.02 0.20 0.39 -0.75 4.34 4.15 2nysA1 ALA 61 HB3 -0.02 -0.03 0.11 -0.04 1.41 1.42 2nysA1 GLU 62 H -0.02 -0.07 0.11 -0.55 8.60 8.07 2nysA1 GLU 62 HA -0.06 0.25 1.01 -0.75 4.29 4.74 2nysA1 GLU 62 HB2 -0.03 -0.05 0.06 -0.04 2.09 2.03 2nysA1 GLU 62 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.89 2nysA1 GLU 62 HG2 -0.03 0.09 -0.03 -0.04 2.34 2.33 2nysA1 GLU 62 HG3 -0.02 -0.04 -0.38 -0.04 2.34 1.85 2nysA1 GLN 63 H -0.04 -0.00 0.10 -0.55 8.47 7.97 2nysA1 GLN 63 HA -0.18 0.43 0.96 -0.75 4.36 4.82 2nysA1 GLN 63 HB2 -0.03 -0.08 0.09 -0.04 2.15 2.10 2nysA1 GLN 63 HB3 -0.04 0.07 0.08 -0.04 2.02 2.09 2nysA1 GLN 63 HG2 -0.04 0.13 -0.07 -0.04 2.40 2.38 2nysA1 GLN 63 HG3 -0.03 -0.06 -0.13 -0.04 2.39 2.12 2nysA1 GLN 63 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 2nysA1 GLN 63 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 2nysA1 THR 65 HA 0.14 0.00 0.30 -0.75 4.39 4.08 2nysA1 THR 65 HB 0.13 -0.02 0.02 -0.04 4.32 4.42 2nysA1 THR 65 HG23 0.24 -0.01 -0.29 -0.04 1.22 1.12 2nysA1 ILE 66 H 0.16 0.63 0.28 -0.55 8.25 8.77 2nysA1 ILE 66 HA 0.13 0.18 0.91 -0.75 4.18 4.64 2nysA1 ILE 66 HB 0.15 -0.03 -0.01 -0.04 1.89 1.96 2nysA1 ILE 66 HG12 0.15 0.16 0.09 -0.04 1.49 1.85 2nysA1 ILE 66 HG13 0.07 -0.08 -0.33 -0.04 1.21 0.82 2nysA1 ILE 66 HG23 0.24 0.02 -0.14 -0.04 0.93 1.01 2nysA1 ILE 66 HD13 0.10 -0.00 -0.18 -0.04 0.88 0.76 2nysA1 VAL 67 H -0.06 0.21 0.14 -0.55 8.24 7.98 2nysA1 VAL 67 HA -0.39 0.35 1.12 -0.75 4.13 4.46 2nysA1 VAL 67 HB -0.23 -0.04 0.10 -0.04 2.12 1.91 2nysA1 VAL 67 HG13 -0.42 -0.02 -0.28 -0.04 0.97 0.20 2nysA1 VAL 67 HG23 -0.78 0.01 -0.22 -0.04 0.95 -0.08 2nysA1 ILE 68 H -0.20 0.70 0.25 -0.55 8.25 8.45 2nysA1 ILE 68 HA -0.14 0.12 0.77 -0.75 4.18 4.18 2nysA1 ILE 68 HB -0.23 -0.11 0.22 -0.04 1.89 1.73 2nysA1 ILE 68 HG12 -0.11 0.04 -0.15 -0.04 1.49 1.23 2nysA1 ILE 68 HG13 -0.05 -0.03 -0.22 -0.04 1.21 0.87 2nysA1 ILE 68 HG23 -0.64 0.02 -0.13 -0.04 0.93 0.14 2nysA1 ILE 68 HD13 0.01 0.01 -0.11 -0.04 0.88 0.74 2nysA1 GLN 69 H -0.05 0.09 -0.05 -0.55 8.47 7.92 2nysA1 GLN 69 HA -0.20 0.24 0.74 -0.75 4.36 4.38 2nysA1 GLN 69 HB2 -0.28 0.01 -0.33 -0.04 2.15 1.50 2nysA1 GLN 69 HB3 -0.39 -0.15 0.04 -0.04 2.02 1.48 2nysA1 GLN 69 HG2 -1.47 0.01 -0.25 -0.04 2.40 0.65 2nysA1 GLN 69 HG3 -0.52 0.10 -0.03 -0.04 2.39 1.90 2nysA1 GLN 69 HE21 -0.54 -0.03 -0.06 -0.04 6.97 6.30 2nysA1 GLN 69 HE22 -0.70 0.07 -0.08 -0.04 7.69 6.94 2nysA1 HIS 70 H -0.08 0.02 0.14 -0.55 8.41 7.95 2nysA1 HIS 70 HA 0.02 0.30 1.00 -0.75 4.63 5.20 2nysA1 HIS 70 HB2 -0.01 -0.06 0.15 -0.04 3.26 3.30 2nysA1 HIS 70 HB3 -0.01 0.04 0.05 -0.04 3.20 3.23 2nysA1 HIS 70 HD2 -0.05 -0.01 0.01 -0.04 6.97 6.87 2nysA1 HIS 70 HE1 -0.07 0.03 -0.05 -0.04 7.75 7.61 2nysA1 GLN 71 H 0.11 0.02 0.13 -0.55 8.47 8.19 2nysA1 GLN 71 HA 0.05 0.37 1.28 -0.75 4.36 5.30 2nysA1 GLN 71 HB2 0.07 -0.07 0.22 -0.04 2.15 2.33 2nysA1 GLN 71 HB3 0.12 0.01 0.12 -0.04 2.02 2.23 2nysA1 GLN 71 HG2 0.04 0.11 -0.01 -0.04 2.40 2.49 2nysA1 GLN 71 HG3 0.05 -0.05 -0.18 -0.04 2.39 2.17 2nysA1 GLN 71 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2nysA1 GLN 71 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2nysA1 PHE 72 H -0.19 0.39 0.07 -0.55 8.34 8.06 2nysA1 PHE 72 HA -0.13 0.41 1.07 -0.75 4.62 5.21 2nysA1 PHE 72 HB2 -0.13 0.05 0.11 -0.04 3.15 3.13 2nysA1 PHE 72 HB3 -0.08 -0.16 -0.10 -0.04 3.06 2.68 2nysA1 PHE 72 HD2 -0.04 -0.09 -0.32 -0.04 7.28 6.79 2nysA1 PHE 72 HE2 -0.01 0.02 -0.15 -0.04 7.38 7.20 2nysA1 PHE 72 HZ 0.01 -0.03 -0.38 -0.04 7.32 6.88 2nysA1 TRP 73 H -0.48 0.58 0.42 -0.55 7.97 7.94 2nysA1 TRP 73 HA -0.07 0.18 0.77 -0.75 4.62 4.75 2nysA1 TRP 73 HB2 -0.01 -0.02 0.05 -0.04 3.23 3.21 2nysA1 TRP 73 HB3 -0.07 0.08 -0.04 -0.04 3.23 3.15 2nysA1 TRP 73 HD1 -0.03 -0.02 -0.39 -0.04 7.22 6.73 2nysA1 TRP 73 HE1 0.00 -0.06 -0.31 -0.04 10.20 9.79 2nysA1 TRP 73 HE3 0.03 0.03 -0.22 -0.04 7.59 7.38 2nysA1 TRP 73 HZ2 0.04 -0.10 -0.01 -0.04 7.44 7.32 2nysA1 TRP 73 HZ3 0.03 0.00 -0.08 -0.04 7.13 7.04 2nysA1 TRP 73 HH2 0.04 -0.03 -0.17 -0.04 7.19 6.98 2nysA1 ASP 74 H 0.27 0.17 0.11 -0.55 8.40 8.40 2nysA1 ASP 74 HA 0.17 0.09 0.26 -0.75 4.63 4.40 2nysA1 ASP 74 HB2 0.21 0.08 -0.29 -0.04 2.71 2.68 2nysA1 ASP 74 HB3 0.16 0.04 0.08 -0.04 2.70 2.93 2nysA1 LYS 76 HA 0.07 -0.07 0.26 -0.75 4.32 3.83 2nysA1 LYS 76 HB2 0.05 0.05 -0.36 -0.04 1.87 1.57 2nysA1 LYS 76 HB3 0.03 -0.10 0.16 -0.04 1.79 1.84 2nysA1 LYS 76 HG2 0.03 0.01 -0.23 -0.04 1.46 1.23 2nysA1 LYS 76 HG3 0.04 0.02 -0.06 -0.04 1.46 1.42 2nysA1 LYS 76 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 2nysA1 LYS 76 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 2nysA1 LYS 76 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 2nysA1 LYS 76 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2nysA1 VAL 77 H 0.07 0.12 0.15 -0.55 8.24 8.03 2nysA1 VAL 77 HA 0.13 0.07 0.88 -0.75 4.13 4.47 2nysA1 VAL 77 HB 0.06 -0.03 0.18 -0.04 2.12 2.29 2nysA1 VAL 77 HG13 0.15 0.01 -0.08 -0.04 0.97 1.01 2nysA1 VAL 77 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.71 2nysA1 THR 78 H 0.04 0.61 0.30 -0.55 8.28 8.68 2nysA1 THR 78 HA 0.04 0.21 0.85 -0.75 4.39 4.74 2nysA1 THR 78 HB -0.00 0.11 -0.12 -0.04 4.32 4.27 2nysA1 THR 78 HG23 -0.07 -0.07 -0.22 -0.04 1.22 0.82 2nysA1 GLU 79 H 0.03 0.07 0.15 -0.55 8.60 8.30 2nysA1 GLU 79 HA 0.10 0.19 0.62 -0.75 4.29 4.44 2nysA1 THR 80 H 0.00 -0.01 0.06 -0.55 8.28 7.79 2nysA1 THR 80 HA 0.04 0.12 0.50 -0.75 4.39 4.30 2nysA1 THR 80 HB -0.01 0.01 0.08 -0.04 4.32 4.35 2nysA1 THR 80 HG23 -0.06 -0.02 0.00 -0.04 1.22 1.10 2nysA1 GLY 81 H -0.19 0.06 -0.20 -0.55 8.43 7.56 2nysA1 GLY 81 HA2 -1.75 0.01 0.48 -0.51 4.01 2.23 2nysA1 GLY 81 HA3 -0.50 0.14 0.59 -0.51 4.01 3.73 2nysA1 PHE 82 H -0.48 0.69 0.28 -0.55 8.34 8.27 2nysA1 PHE 82 HA -0.17 0.15 0.79 -0.75 4.62 4.64 2nysA1 PHE 82 HB2 -0.08 0.15 0.05 -0.04 3.15 3.23 2nysA1 PHE 82 HB3 -0.15 -0.03 -0.18 -0.04 3.06 2.66 2nysA1 PHE 82 HD2 -0.20 0.10 -0.28 -0.04 7.28 6.86 2nysA1 PHE 82 HE2 -0.10 -0.03 -0.22 -0.04 7.38 6.99 2nysA1 PHE 82 HZ -0.12 -0.04 -0.18 -0.04 7.32 6.93 2nysA1 GLU 83 H 0.09 0.74 0.31 -0.55 8.60 9.20 2nysA1 GLU 83 HA -0.29 0.34 1.21 -0.75 4.29 4.80 2nysA1 GLU 83 HB2 -0.02 0.15 0.26 -0.04 2.09 2.43 2nysA1 GLU 83 HB3 -0.09 -0.04 0.09 -0.04 1.99 1.91 2nysA1 GLU 83 HG2 -0.12 -0.04 -0.06 -0.04 2.34 2.07 2nysA1 GLU 83 HG3 -0.08 -0.08 -0.21 -0.04 2.34 1.92 2nysA1 ILE 84 H -0.20 0.53 0.39 -0.55 8.25 8.42 2nysA1 ILE 84 HA -0.06 0.26 0.75 -0.75 4.18 4.37 2nysA1 ILE 84 HB 0.25 0.05 -0.32 -0.04 1.89 1.83 2nysA1 ILE 84 HG12 -0.01 -0.08 -0.16 -0.04 1.49 1.20 2nysA1 ILE 84 HG13 -0.13 0.02 -0.22 -0.04 1.21 0.85 2nysA1 ILE 84 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 2nysA1 ILE 84 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 2nysA1 GLY 85 H -0.43 0.34 0.32 -0.55 8.43 8.12 2nysA1 GLY 85 HA2 -0.83 0.34 1.24 -0.51 4.01 4.25 2nysA1 GLY 85 HA3 -2.43 0.01 0.49 -0.51 4.01 1.57 2nysA1 LEU 86 H -0.25 0.37 0.26 -0.55 8.37 8.20 2nysA1 LEU 86 HA -0.10 0.33 0.91 -0.75 4.35 4.73 2nysA1 LEU 86 HB2 -0.27 -0.04 -0.09 -0.04 1.64 1.20 2nysA1 LEU 86 HB3 -0.33 -0.01 0.19 -0.04 1.64 1.44 2nysA1 LEU 86 HG -0.12 0.00 -0.03 -0.04 1.64 1.45 2nysA1 LEU 86 HD13 -0.05 0.04 -0.08 -0.04 0.93 0.80 2nysA1 LEU 86 HD23 0.01 -0.03 -0.29 -0.04 0.89 0.54 2nysA1 SER 87 H -0.14 0.26 0.21 -0.55 8.46 8.25 2nysA1 SER 87 HA 0.11 0.20 0.86 -0.75 4.49 4.92 2nysA1 SER 87 HB2 0.05 -0.10 -0.20 -0.04 3.95 3.66 2nysA1 SER 87 HB3 0.15 0.06 -0.14 -0.04 3.93 3.95 2nysA1 PHE 88 H 0.24 0.60 0.06 -0.55 8.34 8.69 2nysA1 PHE 88 HA 0.12 0.13 0.90 -0.75 4.62 5.01 2nysA1 PHE 88 HB2 0.22 0.05 0.10 -0.04 3.15 3.49 2nysA1 PHE 88 HB3 0.19 0.03 -0.03 -0.04 3.06 3.22 2nysA1 PHE 88 HD2 0.11 0.01 -0.07 -0.04 7.28 7.28 2nysA1 PHE 88 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.26 2nysA1 PHE 88 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.15 2nysA1 SER 89 H 0.18 0.20 0.09 -0.55 8.46 8.38 2nysA1 SER 89 HA 0.11 0.04 0.31 -0.75 4.49 4.20 2nysA1 SER 89 HB2 0.11 0.02 0.20 -0.04 3.95 4.24 2nysA1 SER 89 HB3 0.17 0.01 0.05 -0.04 3.93 4.11 2nysA1 ASP 90 H 0.08 0.04 -0.35 -0.55 8.40 7.62 2nysA1 ASP 90 HA 0.05 -0.02 0.16 -0.75 4.63 4.06 2nysA1 ASP 90 HB2 0.04 0.30 -0.04 -0.04 2.71 2.97 2nysA1 ASP 90 HB3 0.03 -0.01 0.14 -0.04 2.70 2.82 2nysA1 THR 91 H 0.14 0.42 -0.50 -0.55 8.28 7.78 2nysA1 THR 91 HA 0.06 0.20 0.91 -0.75 4.39 4.81 2nysA1 THR 91 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 2nysA1 THR 91 HG23 -0.02 0.11 0.04 -0.04 1.22 1.31 2nysA1 PRO 92 HA 0.32 0.05 0.52 -0.51 4.44 4.82 2nysA1 PRO 92 HB2 0.18 -0.01 0.01 -0.04 2.28 2.42 2nysA1 PRO 92 HB3 0.32 0.05 0.03 -0.04 2.02 2.38 2nysA1 PRO 92 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 2nysA1 PRO 92 HG3 0.05 0.02 -0.01 -0.04 2.03 2.05 2nysA1 PRO 92 HD2 0.07 0.07 0.21 -0.04 3.68 3.98 2nysA1 PRO 92 HD3 0.06 0.33 0.18 -0.04 3.65 4.18 2nysA1 GLU 93 H 0.39 0.71 0.47 -0.55 8.60 9.62 2nysA1 GLU 93 HA 0.24 0.12 0.98 -0.75 4.29 4.88 2nysA1 GLU 93 HB2 0.39 0.03 0.03 -0.04 2.09 2.50 2nysA1 GLU 93 HB3 0.24 -0.00 -0.02 -0.04 1.99 2.16 2nysA1 GLU 93 HG2 0.40 0.22 -0.32 -0.04 2.34 2.61 2nysA1 GLU 93 HG3 0.55 -0.06 -0.05 -0.04 2.34 2.73 2nysA1 LYS 94 H 0.11 0.17 0.24 -0.55 8.42 8.38 2nysA1 LYS 94 HA -0.18 0.28 1.05 -0.75 4.32 4.72 2nysA1 LYS 94 HB2 0.13 -0.04 -0.02 -0.04 1.87 1.90 2nysA1 LYS 94 HB3 0.05 -0.05 0.12 -0.04 1.79 1.87 2nysA1 LYS 94 HG2 0.04 -0.05 -0.04 -0.04 1.46 1.38 2nysA1 LYS 94 HG3 -0.05 0.05 -0.10 -0.04 1.46 1.32 2nysA1 LYS 94 HD2 -0.25 0.14 -0.02 -0.04 1.69 1.53 2nysA1 LYS 94 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 2nysA1 LYS 94 HE2 -0.03 0.13 -0.06 -0.04 2.99 3.00 2nysA1 LYS 94 HE3 0.08 -0.08 -0.04 -0.04 2.99 2.90 2nysA1 LEU 95 H -0.16 0.79 0.41 -0.55 8.37 8.86 2nysA1 LEU 95 HA -0.09 0.35 1.18 -0.75 4.35 5.04 2nysA1 LEU 95 HB2 -0.19 -0.03 0.05 -0.04 1.64 1.42 2nysA1 LEU 95 HB3 -0.23 0.02 -0.12 -0.04 1.64 1.27 2nysA1 LEU 95 HG 0.05 -0.05 -0.30 -0.04 1.64 1.29 2nysA1 LEU 95 HD13 0.08 -0.00 -0.16 -0.04 0.93 0.80 2nysA1 LEU 95 HD23 0.02 0.06 -0.08 -0.04 0.89 0.85 2nysA1 VAL 96 H -0.16 0.41 0.22 -0.55 8.24 8.17 2nysA1 VAL 96 HA -0.31 0.29 1.06 -0.75 4.13 4.42 2nysA1 VAL 96 HB -0.11 -0.16 0.31 -0.04 2.12 2.12 2nysA1 VAL 96 HG13 -0.15 0.01 -0.12 -0.04 0.97 0.67 2nysA1 VAL 96 HG23 -0.09 0.00 -0.08 -0.04 0.95 0.74 2nysA1 ILE 97 H -0.75 0.84 0.23 -0.55 8.25 8.02 2nysA1 ILE 97 HA -0.40 0.27 1.01 -0.75 4.18 4.31 2nysA1 ILE 97 HB -1.02 -0.08 -0.02 -0.04 1.89 0.74 2nysA1 ILE 97 HG12 -1.19 0.06 -0.27 -0.04 1.49 0.05 2nysA1 ILE 97 HG13 -0.95 -0.02 -0.22 -0.04 1.21 -0.02 2nysA1 ILE 97 HG23 -0.54 0.03 -0.25 -0.04 0.93 0.14 2nysA1 ILE 97 HD13 -1.28 0.02 -0.44 -0.04 0.88 -0.87 2nysA1 PRO 98 HA -0.26 0.01 0.48 -0.51 4.44 4.15 2nysA1 PRO 98 HB2 -0.05 -0.03 -0.02 -0.04 2.28 2.14 2nysA1 PRO 98 HB3 -0.09 0.01 -0.06 -0.04 2.02 1.84 2nysA1 PRO 98 HG2 -0.02 -0.08 0.01 -0.04 2.03 1.90 2nysA1 PRO 98 HG3 -0.04 0.31 -0.07 -0.04 2.03 2.19 2nysA1 PRO 98 HD2 -0.10 0.13 0.03 -0.04 3.68 3.70 2nysA1 PRO 98 HD3 -0.13 0.32 -0.44 -0.04 3.65 3.36 2nysA1 TYR 99 H -0.33 0.46 0.52 -0.55 8.29 8.40 2nysA1 TYR 99 HA 0.02 0.02 0.33 -0.75 4.56 4.17 2nysA1 TYR 99 HB2 -0.05 0.07 0.12 -0.04 3.06 3.16 2nysA1 TYR 99 HB3 -0.10 -0.01 -0.00 -0.04 2.98 2.82 2nysA1 TYR 99 HD2 0.00 0.04 -0.12 -0.04 7.15 7.03 2nysA1 TYR 99 HE2 -0.02 0.09 -0.19 -0.04 6.85 6.69 2nysA1 ASN 100 H 0.04 0.14 -0.27 -0.55 8.53 7.90 2nysA1 ASN 100 HA -0.04 0.11 0.49 -0.75 4.76 4.57 2nysA1 ASN 100 HB2 0.01 0.01 0.03 -0.04 2.88 2.88 2nysA1 ASN 100 HB3 -0.00 0.04 0.12 -0.04 2.79 2.92 2nysA1 ASN 100 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 2nysA1 ASN 100 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2nysA1 ALA 101 H 0.03 0.63 -0.41 -0.55 8.40 8.11 2nysA1 ALA 101 HA 0.07 0.17 0.76 -0.75 4.34 4.60 2nysA1 ALA 101 HB3 0.10 0.02 0.05 -0.04 1.41 1.53 2nysA1 ILE 102 H 0.09 0.29 -0.18 -0.55 8.25 7.90 2nysA1 ILE 102 HA 0.26 -0.00 0.46 -0.75 4.18 4.15 2nysA1 ILE 102 HB 0.10 0.18 0.08 -0.04 1.89 2.21 2nysA1 ILE 102 HG12 0.24 -0.04 -0.14 -0.04 1.49 1.51 2nysA1 ILE 102 HG13 0.15 0.02 -0.11 -0.04 1.21 1.24 2nysA1 ILE 102 HG23 0.36 -0.02 -0.28 -0.04 0.93 0.95 2nysA1 ILE 102 HD13 0.33 -0.01 -0.08 -0.04 0.88 1.08 2nysA1 ARG 103 H 0.24 0.81 0.54 -0.55 8.46 9.51 2nysA1 ARG 103 HA 0.23 0.09 0.81 -0.75 4.34 4.72 2nysA1 ARG 103 HB2 0.12 0.02 -0.01 -0.04 1.90 1.99 2nysA1 ARG 103 HB3 0.12 0.02 0.05 -0.04 1.80 1.94 2nysA1 ARG 103 HG2 0.09 -0.00 0.12 -0.04 1.67 1.83 2nysA1 ARG 103 HG3 0.07 -0.07 0.05 -0.04 1.67 1.69 2nysA1 ARG 103 HD2 0.05 0.00 -0.07 -0.04 3.22 3.16 2nysA1 ARG 103 HD3 0.05 -0.02 -0.09 -0.04 3.22 3.12 2nysA1 GLY 104 H 0.23 0.39 0.39 -0.55 8.43 8.89 2nysA1 GLY 104 HA2 0.06 0.32 0.93 -0.51 4.01 4.82 2nysA1 GLY 104 HA3 0.09 -0.03 0.40 -0.51 4.01 3.96 2nysA1 PHE 105 H 0.14 0.62 0.36 -0.55 8.34 8.90 2nysA1 PHE 105 HA 0.14 0.26 0.97 -0.75 4.62 5.23 2nysA1 PHE 105 HB2 0.14 0.03 -0.10 -0.04 3.15 3.19 2nysA1 PHE 105 HB3 0.03 -0.06 0.11 -0.04 3.06 3.10 2nysA1 PHE 105 HD2 -0.02 -0.01 -0.21 -0.04 7.28 7.00 2nysA1 PHE 105 HE2 -0.22 -0.00 -0.14 -0.04 7.38 6.98 2nysA1 PHE 105 HZ -1.07 -0.01 -0.13 -0.04 7.32 6.07 2nysA1 TYR 106 H -0.10 0.65 0.40 -0.55 8.29 8.68 2nysA1 TYR 106 HA -0.06 0.34 1.13 -0.75 4.56 5.22 2nysA1 TYR 106 HB2 -0.07 -0.01 -0.08 -0.04 3.06 2.86 2nysA1 TYR 106 HB3 -0.05 -0.00 0.12 -0.04 2.98 3.01 2nysA1 TYR 106 HD2 -0.28 0.09 -0.20 -0.04 7.15 6.71 2nysA1 TYR 106 HE2 -0.18 -0.02 -0.17 -0.04 6.85 6.45 2nysA1 ASP 107 H -0.10 0.57 0.19 -0.55 8.40 8.50 2nysA1 ASP 107 HA -0.25 0.45 1.06 -0.75 4.63 5.14 2nysA1 ASP 107 HB2 0.32 0.05 -0.01 -0.04 2.71 3.02 2nysA1 ASP 107 HB3 0.25 -0.08 0.24 -0.04 2.70 3.06 2nysA1 PRO 108 HA -0.60 0.02 0.40 -0.51 4.44 3.76 2nysA1 PRO 108 HB2 -0.07 0.07 0.01 -0.04 2.28 2.26 2nysA1 PRO 108 HB3 -0.15 0.04 0.06 -0.04 2.02 1.93 2nysA1 PRO 108 HG2 -0.26 0.07 -0.01 -0.04 2.03 1.79 2nysA1 PRO 108 HG3 -0.97 0.01 -0.01 -0.04 2.03 1.02 2nysA1 PRO 108 HD2 -0.64 0.22 0.16 -0.04 3.68 3.37 2nysA1 PRO 108 HD3 -0.53 0.21 -0.16 -0.04 3.65 3.13 2nysA1 SER 109 H -0.40 0.14 -0.30 -0.55 8.46 7.36 2nysA1 SER 109 HA -0.05 0.07 0.34 -0.75 4.49 4.09 2nysA1 SER 109 HB2 -0.14 0.33 -0.06 -0.04 3.95 4.03 2nysA1 SER 109 HB3 -0.22 -0.09 0.00 -0.04 3.93 3.58 2nysA1 VAL 110 H -0.04 0.29 -0.24 -0.55 8.24 7.71 2nysA1 VAL 110 HA 0.01 0.21 0.85 -0.75 4.13 4.45 2nysA1 VAL 110 HB 0.07 0.01 0.13 -0.04 2.12 2.29 2nysA1 VAL 110 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 2nysA1 VAL 110 HG23 0.18 -0.02 -0.07 -0.04 0.95 1.00 2nysA1 ASN 111 H -0.00 0.36 -0.22 -0.55 8.53 8.12 2nysA1 ASN 111 HA 0.24 -0.04 0.26 -0.75 4.76 4.47 2nysA1 ASN 111 HB2 0.10 0.04 0.01 -0.04 2.88 2.98 2nysA1 ASN 111 HB3 0.10 0.07 -0.10 -0.04 2.79 2.81 2nysA1 ASN 111 HD21 0.05 -0.03 0.03 -0.04 7.03 7.03 2nysA1 ASN 111 HD22 0.07 0.01 0.04 -0.04 7.74 7.82 2nysA1 PHE 112 H 0.22 0.24 -0.11 -0.55 8.34 8.14 2nysA1 PHE 112 HA 0.12 0.19 0.94 -0.75 4.62 5.11 2nysA1 PHE 112 HB2 0.09 0.12 -0.05 -0.04 3.15 3.28 2nysA1 PHE 112 HB3 0.14 -0.10 0.09 -0.04 3.06 3.15 2nysA1 PHE 112 HD2 0.17 -0.01 -0.04 -0.04 7.28 7.36 2nysA1 PHE 112 HE2 -0.04 -0.02 -0.09 -0.04 7.38 7.19 2nysA1 PHE 112 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.13 2nysA1 GLU 113 H -0.21 0.25 0.17 -0.55 8.60 8.27 2nysA1 GLU 113 HA -0.06 0.37 1.25 -0.75 4.29 5.11 2nysA1 GLU 113 HB2 -0.09 -0.06 -0.12 -0.04 2.09 1.78 2nysA1 GLU 113 HB3 -0.15 -0.01 0.03 -0.04 1.99 1.82 2nysA1 GLU 113 HG2 -0.17 -0.03 -0.34 -0.04 2.34 1.76 2nysA1 GLU 113 HG3 -0.09 0.06 -0.01 -0.04 2.34 2.26 2nysA1 LEU 114 H -0.11 0.69 0.42 -0.55 8.37 8.83 2nysA1 LEU 114 HA -0.34 0.14 0.91 -0.75 4.35 4.31 2nysA1 LEU 114 HB2 -0.14 -0.04 0.07 -0.04 1.64 1.50 2nysA1 LEU 114 HB3 -0.51 0.04 -0.02 -0.04 1.64 1.11 2nysA1 LEU 114 HG -0.77 -0.04 -0.36 -0.04 1.64 0.43 2nysA1 LEU 114 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 2nysA1 LEU 114 HD23 -0.12 0.03 0.04 -0.04 0.89 0.80 2nysA1 GLU 115 H -0.47 0.21 0.21 -0.55 8.60 8.00 2nysA1 GLU 115 HA -0.27 0.31 1.11 -0.75 4.29 4.69 2nysA1 GLU 115 HB2 -0.18 -0.06 0.05 -0.04 2.09 1.87 2nysA1 GLU 115 HB3 -0.11 0.08 0.12 -0.04 1.99 2.04 2nysA1 GLU 115 HG2 -0.12 0.07 -0.11 -0.04 2.34 2.15 2nysA1 GLU 115 HG3 -0.18 -0.10 -0.37 -0.04 2.34 1.65 2nysA1 PHE 116 H 0.02 0.69 0.39 -0.55 8.34 8.88 2nysA1 PHE 116 HA 0.01 0.10 0.82 -0.75 4.62 4.80 2nysA1 PHE 116 HB2 0.04 0.19 -0.03 -0.04 3.15 3.31 2nysA1 PHE 116 HB3 0.03 -0.07 0.03 -0.04 3.06 3.01 2nysA1 PHE 116 HD2 0.03 -0.01 -0.27 -0.04 7.28 6.99 2nysA1 PHE 116 HE2 0.01 -0.05 -0.18 -0.04 7.38 7.12 2nysA1 PHE 116 HZ -0.07 -0.03 -0.30 -0.04 7.32 6.88 2nysA1 ASP 117 H 0.19 0.18 0.05 -0.55 8.40 8.27 2nysA1 ASP 117 HA 0.07 0.12 0.78 -0.75 4.63 4.84 2nysA1 ASP 117 HB2 0.07 0.01 0.20 -0.04 2.71 2.95 2nysA1 ASP 117 HB3 0.05 -0.00 0.11 -0.04 2.70 2.82 2nysA1 VAL 118 H 0.11 0.25 -0.15 -0.55 8.24 7.89 2nysA1 VAL 118 HA 0.08 0.21 0.31 -0.75 4.13 3.98 2nysA1 PRO 119 HA 0.02 0.11 0.27 -0.51 4.44 4.33 2nysA1 PRO 119 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 2nysA1 PRO 119 HB3 0.02 0.00 0.03 -0.04 2.02 2.02 2nysA1 PRO 119 HG2 0.03 0.05 -0.07 -0.04 2.03 1.99 2nysA1 PRO 119 HG3 0.02 0.01 0.00 -0.04 2.03 2.02 2nysA1 PRO 119 HD2 0.05 -0.08 -0.13 -0.04 3.68 3.48 2nysA1 PRO 119 HD3 0.04 0.09 0.03 -0.04 3.65 3.76