============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 11.855 6.457 32.909 -99.200 -91.000 PHE 3 1.000 17.544 12.995 39.335 -99.200 -91.000 PHE 8 1.000 30.304 22.110 43.699 -99.200 -91.000 TYR 13 0.840 16.374 10.891 35.141 -99.200 -91.000 TYR 18 0.840 22.346 13.957 32.048 -99.200 -91.000 HIS 25 0.900 11.928 18.090 29.447 -99.200 -91.000 TYR 42 0.840 15.218 37.231 38.060 -99.200 -91.000 HIS 46 0.900 24.258 31.230 42.124 -99.200 -91.000 HIS 70 0.900 28.151 23.158 49.368 -99.200 -91.000 PHE 77 1.000 9.724 30.307 40.541 -99.200 -91.000 TYR 93 0.840 12.588 12.380 39.209 -99.200 -91.000 HIS 108 0.900 22.940 25.594 40.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihnA1 SER 9 HA -0.19 -0.04 0.20 -0.75 4.49 3.71 1ihnA1 SER 9 HB2 -0.07 -0.01 0.04 -0.04 3.95 3.88 1ihnA1 SER 9 HB3 -0.06 -0.04 0.10 -0.04 3.93 3.89 1ihnA1 HIS 10 H -0.21 0.18 0.01 -0.55 8.41 7.84 1ihnA1 HIS 10 HA -0.27 0.17 0.64 -0.75 4.63 4.41 1ihnA1 HIS 10 HB2 0.12 0.03 0.09 -0.04 3.26 3.46 1ihnA1 HIS 10 HB3 0.15 -0.00 0.07 -0.04 3.20 3.37 1ihnA1 HIS 10 HD2 0.07 0.04 -0.04 -0.04 6.97 6.99 1ihnA1 HIS 10 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 1ihnA1 PHE 12 HA 0.19 0.08 0.51 -0.75 4.62 4.64 1ihnA1 PHE 12 HB2 0.13 0.03 0.09 -0.04 3.15 3.36 1ihnA1 PHE 12 HB3 0.08 -0.10 -0.01 -0.04 3.06 2.99 1ihnA1 PHE 12 HD2 0.10 0.05 -0.03 -0.04 7.28 7.35 1ihnA1 PHE 12 HE2 -0.81 0.00 -0.13 -0.04 7.38 6.40 1ihnA1 PHE 12 HZ -0.58 -0.03 -0.15 -0.04 7.32 6.53 1ihnA1 SER 13 H 0.19 0.45 0.26 -0.55 8.46 8.80 1ihnA1 SER 13 HA 0.11 0.26 0.92 -0.75 4.49 5.01 1ihnA1 SER 13 HB2 0.05 -0.01 0.14 -0.04 3.95 4.09 1ihnA1 SER 13 HB3 0.05 0.07 -0.08 -0.04 3.93 3.92 1ihnA1 ASP 14 H 0.17 0.19 0.12 -0.55 8.40 8.33 1ihnA1 ASP 14 HA 0.06 0.09 0.44 -0.75 4.63 4.47 1ihnA1 ASP 14 HB2 0.05 0.26 -0.13 -0.04 2.71 2.85 1ihnA1 ASP 14 HB3 0.07 -0.13 -0.14 -0.04 2.70 2.46 1ihnA1 CYS 15 H 0.03 0.32 0.17 -0.55 8.50 8.47 1ihnA1 CYS 15 HA 0.01 0.24 0.94 -0.75 4.58 5.01 1ihnA1 CYS 15 HB2 -0.04 0.03 -0.12 -0.04 2.97 2.80 1ihnA1 CYS 15 HB3 -0.02 0.01 0.07 -0.04 2.97 2.99 1ihnA1 ARG 16 H -0.02 0.67 0.34 -0.55 8.46 8.89 1ihnA1 ARG 16 HA 0.01 0.00 0.48 -0.75 4.34 4.08 1ihnA1 ARG 16 HB2 0.05 -0.04 0.12 -0.04 1.90 1.99 1ihnA1 ARG 16 HB3 0.02 0.12 -0.01 -0.04 1.80 1.89 1ihnA1 ARG 16 HG2 0.02 0.03 -0.27 -0.04 1.67 1.41 1ihnA1 ARG 16 HG3 0.02 0.13 -0.27 -0.04 1.67 1.52 1ihnA1 ARG 16 HD2 0.03 -0.01 -0.18 -0.04 3.22 3.02 1ihnA1 ARG 16 HD3 0.04 0.01 -0.09 -0.04 3.22 3.13 1ihnA1 PHE 17 H 0.14 0.11 0.16 -0.55 8.34 8.20 1ihnA1 PHE 17 HA -0.10 0.03 0.52 -0.75 4.62 4.32 1ihnA1 PHE 17 HB2 -0.07 -0.02 0.18 -0.04 3.15 3.19 1ihnA1 PHE 17 HB3 -0.02 0.03 0.13 -0.04 3.06 3.16 1ihnA1 PHE 17 HD2 -0.07 0.02 -0.05 -0.04 7.28 7.14 1ihnA1 PHE 17 HE2 0.04 -0.02 0.05 -0.04 7.38 7.41 1ihnA1 PHE 17 HZ 0.03 -0.04 0.08 -0.04 7.32 7.36 1ihnA1 GLY 18 H -0.86 0.65 0.41 -0.55 8.43 8.09 1ihnA1 GLY 18 HA2 -0.42 -0.11 0.24 -0.51 4.01 3.21 1ihnA1 GLY 18 HA3 -0.20 0.04 0.39 -0.51 4.01 3.73 1ihnA1 SER 19 H -0.11 0.55 -0.30 -0.55 8.46 8.05 1ihnA1 SER 19 HA -0.02 0.23 0.67 -0.75 4.49 4.62 1ihnA1 SER 19 HB2 -0.00 0.11 -0.30 -0.04 3.95 3.72 1ihnA1 SER 19 HB3 0.01 -0.05 -0.21 -0.04 3.93 3.64 1ihnA1 VAL 20 H 0.08 0.58 0.34 -0.55 8.24 8.70 1ihnA1 VAL 20 HA 0.08 0.30 0.88 -0.75 4.13 4.63 1ihnA1 VAL 20 HB 0.24 0.04 0.05 -0.04 2.12 2.41 1ihnA1 VAL 20 HG13 -0.06 -0.04 -0.12 -0.04 0.97 0.71 1ihnA1 VAL 20 HG23 0.14 -0.01 -0.05 -0.04 0.95 0.99 1ihnA1 THR 21 H 0.21 0.52 0.29 -0.55 8.28 8.76 1ihnA1 THR 21 HA 0.18 0.35 0.99 -0.75 4.39 5.15 1ihnA1 THR 21 HB 0.11 -0.13 -0.04 -0.04 4.32 4.22 1ihnA1 THR 21 HG23 0.05 -0.01 -0.47 -0.04 1.22 0.75 1ihnA1 TYR 22 H 0.29 0.78 0.21 -0.55 8.29 9.02 1ihnA1 TYR 22 HA -0.22 0.14 0.95 -0.75 4.56 4.68 1ihnA1 TYR 22 HB2 -0.58 -0.05 -0.16 -0.04 3.06 2.23 1ihnA1 TYR 22 HB3 -0.11 0.03 0.04 -0.04 2.98 2.90 1ihnA1 TYR 22 HD2 -0.92 0.01 -0.15 -0.04 7.15 6.05 1ihnA1 TYR 22 HE2 -0.20 0.26 -0.17 -0.04 6.85 6.69 1ihnA1 ARG 23 H -0.46 0.24 0.14 -0.55 8.46 7.82 1ihnA1 ARG 23 HA -0.23 0.16 0.38 -0.75 4.34 3.90 1ihnA1 ARG 23 HB2 -0.24 0.11 -0.03 -0.04 1.90 1.70 1ihnA1 ARG 23 HB3 -0.16 0.03 0.23 -0.04 1.80 1.87 1ihnA1 ARG 23 HG2 -0.40 0.15 0.19 -0.04 1.67 1.56 1ihnA1 ARG 23 HG3 -1.90 -0.11 -0.09 -0.04 1.67 -0.47 1ihnA1 ARG 23 HD2 -0.34 -0.00 0.04 -0.04 3.22 2.88 1ihnA1 ARG 23 HD3 -0.16 0.04 0.00 -0.04 3.22 3.07 1ihnA1 GLY 24 H -0.05 0.02 -0.30 -0.55 8.43 7.56 1ihnA1 GLY 24 HA2 -0.02 -0.03 0.21 -0.51 4.01 3.66 1ihnA1 GLY 24 HA3 -0.03 0.14 0.40 -0.51 4.01 4.01 1ihnA1 ARG 25 H 0.02 0.44 -0.55 -0.55 8.46 7.82 1ihnA1 ARG 25 HA -0.08 0.17 1.05 -0.75 4.34 4.74 1ihnA1 ARG 25 HB2 -0.06 0.04 -0.06 -0.04 1.90 1.77 1ihnA1 ARG 25 HB3 0.02 0.11 0.05 -0.04 1.80 1.94 1ihnA1 ARG 25 HG2 -0.87 0.02 -0.39 -0.04 1.67 0.39 1ihnA1 ARG 25 HG3 -0.28 -0.05 0.04 -0.04 1.67 1.35 1ihnA1 ARG 25 HD2 -0.12 -0.01 -0.01 -0.04 3.22 3.04 1ihnA1 ARG 25 HD3 -0.07 0.01 -0.04 -0.04 3.22 3.08 1ihnA1 GLU 26 H -0.13 0.16 0.13 -0.55 8.60 8.22 1ihnA1 GLU 26 HA 0.03 0.19 0.80 -0.75 4.29 4.56 1ihnA1 GLU 26 HB2 -0.02 -0.01 -0.03 -0.04 2.09 1.99 1ihnA1 GLU 26 HB3 -0.07 -0.02 0.08 -0.04 1.99 1.95 1ihnA1 GLU 26 HG2 -0.01 -0.03 -0.39 -0.04 2.34 1.87 1ihnA1 GLU 26 HG3 0.02 0.02 -0.17 -0.04 2.34 2.17 1ihnA1 TYR 27 H 0.18 0.79 0.41 -0.55 8.29 9.12 1ihnA1 TYR 27 HA 0.01 0.13 0.93 -0.75 4.56 4.87 1ihnA1 TYR 27 HB2 0.03 -0.01 0.15 -0.04 3.06 3.19 1ihnA1 TYR 27 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 1ihnA1 TYR 27 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.07 1ihnA1 TYR 27 HE2 0.05 0.07 -0.05 -0.04 6.85 6.88 1ihnA1 ARG 28 H 0.05 0.17 0.11 -0.55 8.46 8.23 1ihnA1 ARG 28 HA 0.00 0.37 1.03 -0.75 4.34 4.98 1ihnA1 ARG 28 HB2 0.00 -0.05 0.11 -0.04 1.90 1.92 1ihnA1 ARG 28 HB3 -0.01 0.04 0.27 -0.04 1.80 2.06 1ihnA1 ARG 28 HG2 0.00 0.09 -0.04 -0.04 1.67 1.68 1ihnA1 ARG 28 HG3 -0.01 -0.07 -0.19 -0.04 1.67 1.36 1ihnA1 ARG 28 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1ihnA1 ARG 28 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1ihnA1 SER 29 H 0.08 0.18 -0.19 -0.55 8.46 7.99 1ihnA1 SER 29 HA -0.01 0.12 0.74 -0.75 4.49 4.59 1ihnA1 SER 29 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 1ihnA1 SER 29 HB3 0.03 0.06 -0.05 -0.04 3.93 3.93 1ihnA1 ASP 30 H 0.01 0.08 0.18 -0.55 8.40 8.13 1ihnA1 ASP 30 HA -0.02 0.11 0.58 -0.75 4.63 4.55 1ihnA1 ASP 30 HB2 0.04 -0.06 0.20 -0.04 2.71 2.85 1ihnA1 ASP 30 HB3 0.03 0.11 0.09 -0.04 2.70 2.89 1ihnA1 ILE 31 H -0.06 0.35 0.36 -0.55 8.25 8.35 1ihnA1 ILE 31 HA -0.08 0.15 1.10 -0.75 4.18 4.59 1ihnA1 ILE 31 HB -0.31 0.08 0.00 -0.04 1.89 1.62 1ihnA1 ILE 31 HG12 -0.11 -0.03 0.02 -0.04 1.49 1.33 1ihnA1 ILE 31 HG13 -0.18 -0.09 -0.24 -0.04 1.21 0.67 1ihnA1 ILE 31 HG23 -0.25 0.05 -0.27 -0.04 0.93 0.43 1ihnA1 ILE 31 HD13 -0.41 0.02 -0.14 -0.04 0.88 0.30 1ihnA1 VAL 32 H -0.14 0.72 0.30 -0.55 8.24 8.57 1ihnA1 VAL 32 HA -0.18 0.22 1.09 -0.75 4.13 4.50 1ihnA1 VAL 32 HB -0.14 -0.02 0.08 -0.04 2.12 1.99 1ihnA1 VAL 32 HG13 -0.46 0.00 -0.20 -0.04 0.97 0.27 1ihnA1 VAL 32 HG23 -0.07 -0.03 -0.16 -0.04 0.95 0.65 1ihnA1 VAL 33 H -0.25 0.76 0.31 -0.55 8.24 8.52 1ihnA1 VAL 33 HA -0.32 0.30 0.99 -0.75 4.13 4.34 1ihnA1 VAL 33 HB -0.34 -0.15 0.15 -0.04 2.12 1.75 1ihnA1 VAL 33 HG13 -0.61 0.07 -0.13 -0.04 0.97 0.27 1ihnA1 VAL 33 HG23 -0.68 -0.01 -0.17 -0.04 0.95 0.05 1ihnA1 HIS 34 H -0.00 0.68 0.18 -0.55 8.41 8.73 1ihnA1 HIS 34 HA -0.02 0.08 0.61 -0.75 4.63 4.55 1ihnA1 HIS 34 HB2 -0.03 -0.09 0.06 -0.04 3.26 3.17 1ihnA1 HIS 34 HB3 -0.02 -0.05 0.09 -0.04 3.20 3.19 1ihnA1 HIS 34 HD2 -0.07 0.10 -0.45 -0.04 6.97 6.51 1ihnA1 HIS 34 HE1 -0.02 -0.01 -0.12 -0.04 7.75 7.55 1ihnA1 VAL 35 H 0.10 0.12 0.15 -0.55 8.24 8.06 1ihnA1 VAL 35 HA 0.09 0.39 0.37 -0.75 4.13 4.23 1ihnA1 VAL 35 HB 0.06 -0.07 0.10 -0.04 2.12 2.17 1ihnA1 VAL 35 HG13 0.05 0.02 -0.11 -0.04 0.97 0.89 1ihnA1 VAL 35 HG23 0.05 0.03 -0.18 -0.04 0.95 0.80 1ihnA1 ASP 36 H 0.07 -0.04 -0.24 -0.55 8.40 7.65 1ihnA1 ASP 36 HA 0.05 0.23 0.60 -0.75 4.63 4.76 1ihnA1 ASP 36 HB2 0.01 0.04 0.14 -0.04 2.71 2.87 1ihnA1 ASP 36 HB3 0.03 0.03 0.06 -0.04 2.70 2.77 1ihnA1 GLY 37 H 0.05 0.57 -0.39 -0.55 8.43 8.11 1ihnA1 GLY 37 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 1ihnA1 GLY 37 HA3 -0.42 0.17 0.71 -0.51 4.01 3.95 1ihnA1 SER 38 H 0.03 -0.07 -0.26 -0.55 8.46 7.60 1ihnA1 SER 38 HA 0.03 0.14 0.47 -0.75 4.49 4.37 1ihnA1 SER 38 HB2 -0.04 -0.12 0.01 -0.04 3.95 3.76 1ihnA1 SER 38 HB3 -0.05 0.04 -0.00 -0.04 3.93 3.88 1ihnA1 VAL 39 H 0.05 0.22 0.20 -0.55 8.24 8.16 1ihnA1 VAL 39 HA -0.04 0.37 1.12 -0.75 4.13 4.83 1ihnA1 VAL 39 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 1ihnA1 VAL 39 HG13 -0.57 -0.02 -0.18 -0.04 0.97 0.15 1ihnA1 VAL 39 HG23 -0.15 0.03 -0.18 -0.04 0.95 0.61 1ihnA1 THR 40 H 0.00 0.51 0.34 -0.55 8.28 8.58 1ihnA1 THR 40 HA 0.04 0.20 0.85 -0.75 4.39 4.73 1ihnA1 THR 40 HB 0.07 0.06 0.10 -0.04 4.32 4.51 1ihnA1 THR 40 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.00 1ihnA1 PRO 41 HA 0.00 0.15 0.60 -0.51 4.44 4.68 1ihnA1 PRO 41 HB2 0.02 -0.00 0.01 -0.04 2.28 2.27 1ihnA1 PRO 41 HB3 0.03 0.03 0.12 -0.04 2.02 2.15 1ihnA1 PRO 41 HG2 0.03 0.03 0.08 -0.04 2.03 2.14 1ihnA1 PRO 41 HG3 0.05 0.06 0.07 -0.04 2.03 2.16 1ihnA1 PRO 41 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 1ihnA1 PRO 41 HD3 0.04 0.17 0.24 -0.04 3.65 4.06 1ihnA1 ARG 42 H -0.01 0.46 0.14 -0.55 8.46 8.51 1ihnA1 ARG 42 HA -0.02 0.08 0.34 -0.75 4.34 3.98 1ihnA1 ARG 42 HB2 -0.02 0.04 -0.26 -0.04 1.90 1.62 1ihnA1 ARG 42 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.71 1ihnA1 ARG 42 HG2 0.00 -0.08 -0.40 -0.04 1.67 1.15 1ihnA1 ARG 42 HG3 -0.01 0.05 -0.12 -0.04 1.67 1.54 1ihnA1 ARG 42 HD2 -0.01 0.05 -0.16 -0.04 3.22 3.06 1ihnA1 ARG 42 HD3 0.02 -0.08 -0.09 -0.04 3.22 3.03 1ihnA1 ARG 43 H 0.00 0.19 0.07 -0.55 8.46 8.18 1ihnA1 ARG 43 HA 0.01 0.16 0.67 -0.75 4.34 4.43 1ihnA1 ARG 43 HB2 0.01 0.01 0.22 -0.04 1.90 2.10 1ihnA1 ARG 43 HB3 0.01 -0.08 0.13 -0.04 1.80 1.82 1ihnA1 ARG 43 HG2 0.01 0.06 -0.03 -0.04 1.67 1.67 1ihnA1 ARG 43 HG3 0.01 0.08 0.05 -0.04 1.67 1.77 1ihnA1 ARG 43 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1ihnA1 ARG 43 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1ihnA1 LYS 44 H 0.02 0.46 -0.09 -0.55 8.42 8.25 1ihnA1 LYS 44 HA 0.02 0.11 0.30 -0.75 4.32 4.00 1ihnA1 LYS 44 HB2 0.03 0.04 0.06 -0.04 1.87 1.95 1ihnA1 LYS 44 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 1ihnA1 LYS 44 HG2 0.02 0.04 -0.02 -0.04 1.46 1.45 1ihnA1 LYS 44 HG3 0.03 0.09 -0.02 -0.04 1.46 1.52 1ihnA1 LYS 44 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 1ihnA1 LYS 44 HD3 0.05 -0.03 0.00 -0.04 1.68 1.67 1ihnA1 LYS 44 HE2 0.08 -0.00 0.03 -0.04 2.99 3.06 1ihnA1 LYS 44 HE3 0.09 0.02 0.01 -0.04 2.99 3.07 1ihnA1 GLU 45 H 0.02 0.13 -0.32 -0.55 8.60 7.87 1ihnA1 GLU 45 HA 0.02 0.05 0.33 -0.75 4.29 3.93 1ihnA1 GLU 45 HB2 0.01 0.06 -0.09 -0.04 2.09 2.02 1ihnA1 GLU 45 HB3 0.01 0.06 0.03 -0.04 1.99 2.04 1ihnA1 GLU 45 HG2 0.01 0.08 -0.00 -0.04 2.34 2.38 1ihnA1 GLU 45 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1ihnA1 ILE 46 H 0.01 0.33 -0.26 -0.55 8.25 7.78 1ihnA1 ILE 46 HA -0.01 0.06 0.36 -0.75 4.18 3.84 1ihnA1 ILE 46 HB 0.01 0.11 0.10 -0.04 1.89 2.07 1ihnA1 ILE 46 HG12 -0.01 0.00 -0.00 -0.04 1.49 1.45 1ihnA1 ILE 46 HG13 0.00 -0.05 0.06 -0.04 1.21 1.18 1ihnA1 ILE 46 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1ihnA1 ILE 46 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 1ihnA1 SER 47 H 0.04 0.21 -0.16 -0.55 8.46 8.00 1ihnA1 SER 47 HA 0.03 0.04 0.62 -0.75 4.49 4.43 1ihnA1 SER 47 HB2 0.08 -0.06 0.15 -0.04 3.95 4.08 1ihnA1 SER 47 HB3 0.22 0.37 0.33 -0.04 3.93 4.81 1ihnA1 ARG 48 H 0.04 0.45 -0.12 -0.55 8.46 8.27 1ihnA1 ARG 48 HA 0.07 -0.08 0.17 -0.75 4.34 3.74 1ihnA1 ARG 48 HB2 0.04 -0.03 -0.07 -0.04 1.90 1.80 1ihnA1 ARG 48 HB3 0.02 0.05 0.04 -0.04 1.80 1.86 1ihnA1 ARG 48 HG2 0.03 0.03 -0.19 -0.04 1.67 1.49 1ihnA1 ARG 48 HG3 0.04 -0.03 -0.17 -0.04 1.67 1.46 1ihnA1 ARG 48 HD2 0.02 0.03 -0.08 -0.04 3.22 3.15 1ihnA1 ARG 48 HD3 0.03 -0.05 -0.09 -0.04 3.22 3.06 1ihnA1 ARG 49 H -0.01 0.61 -0.22 -0.55 8.46 8.28 1ihnA1 ARG 49 HA -0.01 0.04 0.44 -0.75 4.34 4.05 1ihnA1 ARG 49 HB2 -0.03 0.13 0.13 -0.04 1.90 2.09 1ihnA1 ARG 49 HB3 -0.03 -0.03 0.00 -0.04 1.80 1.70 1ihnA1 ARG 49 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 1ihnA1 ARG 49 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 1ihnA1 ARG 49 HD2 -0.01 -0.01 -0.15 -0.04 3.22 3.01 1ihnA1 ARG 49 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1ihnA1 LYS 50 H -0.12 0.25 -0.21 -0.55 8.42 7.78 1ihnA1 LYS 50 HA -0.18 0.12 0.69 -0.75 4.32 4.20 1ihnA1 LYS 50 HB2 -0.25 -0.02 0.12 -0.04 1.87 1.67 1ihnA1 LYS 50 HB3 -0.59 0.04 0.17 -0.04 1.79 1.37 1ihnA1 LYS 50 HG2 -1.17 0.04 -0.14 -0.04 1.46 0.14 1ihnA1 LYS 50 HG3 -0.33 -0.00 0.10 -0.04 1.46 1.18 1ihnA1 LYS 50 HD2 -0.21 -0.04 0.03 -0.04 1.69 1.43 1ihnA1 LYS 50 HD3 -0.44 -0.05 0.01 -0.04 1.68 1.16 1ihnA1 LYS 50 HE2 -0.11 0.04 0.01 -0.04 2.99 2.89 1ihnA1 LYS 50 HE3 -0.12 0.02 0.03 -0.04 2.99 2.88 1ihnA1 TYR 51 H -0.04 0.57 0.07 -0.55 8.29 8.34 1ihnA1 TYR 51 HA 0.01 0.23 1.05 -0.75 4.56 5.09 1ihnA1 TYR 51 HB2 0.02 0.19 0.15 -0.04 3.06 3.37 1ihnA1 TYR 51 HB3 0.01 -0.07 0.11 -0.04 2.98 2.99 1ihnA1 TYR 51 HD2 0.02 0.15 0.02 -0.04 7.15 7.30 1ihnA1 TYR 51 HE2 0.04 0.03 -0.28 -0.04 6.85 6.59 1ihnA1 GLY 52 H 0.06 0.44 0.04 -0.55 8.43 8.43 1ihnA1 GLY 52 HA2 0.04 0.08 0.38 -0.51 4.01 4.00 1ihnA1 GLY 52 HA3 0.05 0.09 0.63 -0.51 4.01 4.28 1ihnA1 THR 53 H 0.13 0.28 -0.15 -0.55 8.28 7.99 1ihnA1 THR 53 HA 0.06 0.08 0.51 -0.75 4.39 4.29 1ihnA1 THR 53 HB 0.04 0.20 -0.07 -0.04 4.32 4.45 1ihnA1 THR 53 HG23 0.07 0.03 -0.21 -0.04 1.22 1.07 1ihnA1 SER 54 H 0.09 0.17 0.08 -0.55 8.46 8.26 1ihnA1 SER 54 HA 0.08 0.27 0.69 -0.75 4.49 4.77 1ihnA1 SER 54 HB2 0.02 -0.01 0.15 -0.04 3.95 4.07 1ihnA1 SER 54 HB3 0.05 0.07 0.07 -0.04 3.93 4.07 1ihnA1 HIS 55 H 0.14 0.04 -0.31 -0.55 8.41 7.75 1ihnA1 HIS 55 HA -0.12 0.08 0.46 -0.75 4.63 4.30 1ihnA1 HIS 55 HB2 -0.02 -0.06 0.02 -0.04 3.26 3.17 1ihnA1 HIS 55 HB3 -0.05 0.09 -0.11 -0.04 3.20 3.09 1ihnA1 HIS 55 HD2 -0.01 0.13 -0.13 -0.04 6.97 6.92 1ihnA1 HIS 55 HE1 0.15 -0.12 -0.06 -0.04 7.75 7.67 1ihnA1 VAL 56 H 0.02 0.19 -0.55 -0.55 8.24 7.35 1ihnA1 VAL 56 HA -0.17 0.32 0.58 -0.75 4.13 4.11 1ihnA1 VAL 56 HB -0.30 0.04 -0.01 -0.04 2.12 1.81 1ihnA1 VAL 56 HG13 -0.83 0.01 -0.11 -0.04 0.97 -0.00 1ihnA1 VAL 56 HG23 -0.16 -0.01 -0.18 -0.04 0.95 0.56 1ihnA1 ALA 58 HA 0.47 0.05 0.16 -0.75 4.34 4.26 1ihnA1 ALA 58 HB3 0.07 -0.01 0.03 -0.04 1.41 1.45 1ihnA1 GLU 59 H 0.19 0.24 0.08 -0.55 8.60 8.56 1ihnA1 GLU 59 HA -0.66 0.11 0.41 -0.75 4.29 3.39 1ihnA1 GLU 59 HB2 -0.35 0.06 0.05 -0.04 2.09 1.81 1ihnA1 GLU 59 HB3 -0.13 0.03 0.05 -0.04 1.99 1.89 1ihnA1 GLU 59 HG2 -0.32 -0.05 -0.09 -0.04 2.34 1.83 1ihnA1 GLU 59 HG3 -0.91 -0.01 0.01 -0.04 2.34 1.38 1ihnA1 GLU 60 H -0.01 0.12 -0.26 -0.55 8.60 7.91 1ihnA1 GLU 60 HA -0.06 0.07 0.35 -0.75 4.29 3.90 1ihnA1 GLU 60 HB2 -0.02 0.03 -0.05 -0.04 2.09 2.01 1ihnA1 GLU 60 HB3 -0.02 0.03 0.01 -0.04 1.99 1.96 1ihnA1 GLU 60 HG2 -0.03 0.06 0.01 -0.04 2.34 2.33 1ihnA1 GLU 60 HG3 -0.04 -0.00 0.01 -0.04 2.34 2.28 1ihnA1 GLU 61 H 0.02 0.43 -0.56 -0.55 8.60 7.93 1ihnA1 GLU 61 HA 0.00 0.02 0.38 -0.75 4.29 3.93 1ihnA1 GLU 61 HB2 0.07 0.32 0.04 -0.04 2.09 2.48 1ihnA1 GLU 61 HB3 0.02 -0.06 -0.07 -0.04 1.99 1.85 1ihnA1 GLU 61 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 1ihnA1 GLU 61 HG3 0.05 0.03 -0.02 -0.04 2.34 2.36 1ihnA1 LEU 62 H -0.08 0.49 -0.35 -0.55 8.37 7.88 1ihnA1 LEU 62 HA -0.04 0.09 0.51 -0.75 4.35 4.16 1ihnA1 LEU 62 HB2 -0.19 0.17 0.04 -0.04 1.64 1.62 1ihnA1 LEU 62 HB3 -0.09 -0.06 0.00 -0.04 1.64 1.46 1ihnA1 LEU 62 HG -0.09 0.03 -0.05 -0.04 1.64 1.49 1ihnA1 LEU 62 HD13 -0.28 -0.01 -0.07 -0.04 0.93 0.53 1ihnA1 LEU 62 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.74 1ihnA1 GLU 63 H -0.06 0.33 -0.29 -0.55 8.60 8.04 1ihnA1 GLU 63 HA -0.05 0.02 0.33 -0.75 4.29 3.84 1ihnA1 GLU 63 HB2 -0.05 -0.04 0.15 -0.04 2.09 2.12 1ihnA1 GLU 63 HB3 -0.03 0.10 0.10 -0.04 1.99 2.13 1ihnA1 GLU 63 HG2 -0.02 0.01 -0.15 -0.04 2.34 2.13 1ihnA1 GLU 63 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1ihnA1 GLU 64 H -0.01 0.24 -0.31 -0.55 8.60 7.98 1ihnA1 GLU 64 HA 0.01 0.08 0.38 -0.75 4.29 4.01 1ihnA1 GLU 64 HB2 0.06 0.00 0.05 -0.04 2.09 2.17 1ihnA1 GLU 64 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1ihnA1 GLU 64 HG2 0.00 0.15 -0.01 -0.04 2.34 2.44 1ihnA1 GLU 64 HG3 0.03 0.01 -0.28 -0.04 2.34 2.06 1ihnA1 LEU 65 H -0.01 0.40 -0.39 -0.55 8.37 7.82 1ihnA1 LEU 65 HA 0.03 0.08 0.63 -0.75 4.35 4.34 1ihnA1 LEU 65 HB2 -0.03 0.14 0.09 -0.04 1.64 1.80 1ihnA1 LEU 65 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 1ihnA1 LEU 65 HG -0.07 -0.01 -0.07 -0.04 1.64 1.46 1ihnA1 LEU 65 HD13 -0.07 -0.00 -0.16 -0.04 0.93 0.66 1ihnA1 LEU 65 HD23 -0.17 0.01 -0.12 -0.04 0.89 0.57 1ihnA1 LEU 66 H -0.02 0.42 -0.03 -0.55 8.37 8.19 1ihnA1 LEU 66 HA -0.01 0.05 0.33 -0.75 4.35 3.97 1ihnA1 LEU 66 HB2 -0.02 0.12 0.06 -0.04 1.64 1.75 1ihnA1 LEU 66 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.62 1ihnA1 LEU 66 HG -0.05 0.17 -0.15 -0.04 1.64 1.57 1ihnA1 LEU 66 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 1ihnA1 LEU 66 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 1ihnA1 GLU 67 H 0.01 0.21 -0.61 -0.55 8.60 7.66 1ihnA1 GLU 67 HA 0.00 0.07 0.44 -0.75 4.29 4.05 1ihnA1 GLU 67 HB2 0.02 0.09 -0.01 -0.04 2.09 2.14 1ihnA1 GLU 67 HB3 0.00 -0.03 0.04 -0.04 1.99 1.96 1ihnA1 GLU 67 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1ihnA1 GLU 67 HG3 0.00 0.18 0.05 -0.04 2.34 2.53 1ihnA1 GLU 68 H 0.03 0.36 -0.23 -0.55 8.60 8.21 1ihnA1 GLU 68 HA 0.02 0.06 0.47 -0.75 4.29 4.10 1ihnA1 GLU 68 HB2 0.05 0.18 0.12 -0.04 2.09 2.39 1ihnA1 GLU 68 HB3 0.05 -0.07 0.09 -0.04 1.99 2.02 1ihnA1 GLU 68 HG2 0.05 -0.02 0.05 -0.04 2.34 2.38 1ihnA1 GLU 68 HG3 0.06 0.03 0.02 -0.04 2.34 2.41 1ihnA1 LYS 69 H 0.01 0.19 -0.80 -0.55 8.42 7.27 1ihnA1 LYS 69 HA 0.01 0.06 0.28 -0.75 4.32 3.91 1ihnA1 LYS 69 HB2 0.01 0.04 -0.29 -0.04 1.87 1.59 1ihnA1 LYS 69 HB3 0.01 -0.05 0.16 -0.04 1.79 1.86 1ihnA1 LYS 69 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 1ihnA1 LYS 69 HG3 0.00 0.12 -0.01 -0.04 1.46 1.53 1ihnA1 LYS 69 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1ihnA1 LYS 69 HD3 0.00 -0.06 0.00 -0.04 1.68 1.59 1ihnA1 LYS 69 HE2 0.00 0.11 -0.01 -0.04 2.99 3.06 1ihnA1 LYS 69 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1ihnA1 PRO 70 HA 0.02 0.14 0.56 -0.51 4.44 4.65 1ihnA1 PRO 70 HB2 0.02 0.03 -0.05 -0.04 2.28 2.24 1ihnA1 PRO 70 HB3 0.03 -0.01 -0.15 -0.04 2.02 1.85 1ihnA1 PRO 70 HG2 0.01 -0.04 -0.18 -0.04 2.03 1.78 1ihnA1 PRO 70 HG3 0.01 -0.04 -0.18 -0.04 2.03 1.77 1ihnA1 PRO 70 HD2 0.01 0.04 0.05 -0.04 3.68 3.74 1ihnA1 PRO 70 HD3 0.02 0.18 -0.20 -0.04 3.65 3.60 1ihnA1 GLU 71 H 0.01 0.63 0.35 -0.55 8.60 9.05 1ihnA1 GLU 71 HA 0.01 0.12 0.64 -0.75 4.29 4.29 1ihnA1 GLU 71 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 1ihnA1 GLU 71 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 1ihnA1 GLU 71 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1ihnA1 GLU 71 HG3 0.01 0.05 0.12 -0.04 2.34 2.48 1ihnA1 SER 72 H 0.02 0.25 -0.05 -0.55 8.46 8.13 1ihnA1 SER 72 HA 0.02 0.06 0.45 -0.75 4.49 4.27 1ihnA1 SER 72 HB2 0.01 0.16 -0.13 -0.04 3.95 3.95 1ihnA1 SER 72 HB3 0.01 -0.03 -0.14 -0.04 3.93 3.72 1ihnA1 ILE 73 H 0.03 0.21 0.06 -0.55 8.25 7.99 1ihnA1 ILE 73 HA 0.04 0.34 1.02 -0.75 4.18 4.82 1ihnA1 ILE 73 HB 0.03 -0.11 0.05 -0.04 1.89 1.83 1ihnA1 ILE 73 HG12 0.01 0.07 -0.15 -0.04 1.49 1.38 1ihnA1 ILE 73 HG13 0.01 -0.01 -0.35 -0.04 1.21 0.82 1ihnA1 ILE 73 HG23 0.02 -0.01 -0.29 -0.04 0.93 0.61 1ihnA1 ILE 73 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 1ihnA1 ILE 74 H 0.06 0.69 0.37 -0.55 8.25 8.83 1ihnA1 ILE 74 HA 0.03 0.24 1.06 -0.75 4.18 4.75 1ihnA1 ILE 74 HB 0.11 -0.02 0.08 -0.04 1.89 2.02 1ihnA1 ILE 74 HG12 0.05 0.02 -0.13 -0.04 1.49 1.39 1ihnA1 ILE 74 HG13 0.09 -0.02 -0.23 -0.04 1.21 1.00 1ihnA1 ILE 74 HG23 0.01 0.03 -0.14 -0.04 0.93 0.78 1ihnA1 ILE 74 HD13 0.13 0.01 -0.20 -0.04 0.88 0.78 1ihnA1 ILE 75 H 0.01 0.91 0.30 -0.55 8.25 8.92 1ihnA1 ILE 75 HA -0.02 0.21 1.09 -0.75 4.18 4.71 1ihnA1 ILE 75 HB -0.00 -0.02 -0.01 -0.04 1.89 1.82 1ihnA1 ILE 75 HG12 0.04 0.02 -0.18 -0.04 1.49 1.32 1ihnA1 ILE 75 HG13 0.05 -0.05 -0.48 -0.04 1.21 0.69 1ihnA1 ILE 75 HG23 -0.02 -0.01 -0.28 -0.04 0.93 0.57 1ihnA1 ILE 75 HD13 0.15 0.00 -0.20 -0.04 0.88 0.78 1ihnA1 GLY 76 H -0.06 0.69 0.35 -0.55 8.43 8.87 1ihnA1 GLY 76 HA2 -0.06 0.31 0.80 -0.51 4.01 4.55 1ihnA1 GLY 76 HA3 -0.09 -0.10 0.49 -0.51 4.01 3.80 1ihnA1 SER 77 H -0.03 0.67 0.22 -0.55 8.46 8.78 1ihnA1 SER 77 HA -0.04 0.10 0.34 -0.75 4.49 4.13 1ihnA1 SER 77 HB2 -0.04 0.31 0.07 -0.04 3.95 4.26 1ihnA1 SER 77 HB3 -0.05 -0.00 -0.02 -0.04 3.93 3.81 1ihnA1 GLY 78 H -0.01 -0.10 -0.57 -0.55 8.43 7.20 1ihnA1 GLY 78 HA2 -0.08 0.58 0.37 -0.51 4.01 4.36 1ihnA1 GLY 78 HA3 0.11 0.38 0.67 -0.51 4.01 4.66 1ihnA1 VAL 79 H -0.14 0.37 -0.15 -0.55 8.24 7.76 1ihnA1 VAL 79 HA -0.11 -0.04 0.62 -0.75 4.13 3.84 1ihnA1 VAL 79 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 1ihnA1 VAL 79 HG13 -0.25 0.00 -0.06 -0.04 0.97 0.63 1ihnA1 VAL 79 HG23 -0.14 -0.00 -0.13 -0.04 0.95 0.64 1ihnA1 HIS 80 H -0.03 0.16 0.19 -0.55 8.41 8.18 1ihnA1 HIS 80 HA 0.04 0.04 0.29 -0.75 4.63 4.25 1ihnA1 HIS 80 HB2 0.09 0.04 0.28 -0.04 3.26 3.64 1ihnA1 HIS 80 HB3 0.05 0.03 0.22 -0.04 3.20 3.45 1ihnA1 HIS 80 HD2 0.03 0.01 -0.02 -0.04 6.97 6.94 1ihnA1 HIS 80 HE1 -0.14 -0.01 -0.01 -0.04 7.75 7.54 1ihnA1 GLY 81 H 0.06 0.07 -0.38 -0.55 8.43 7.64 1ihnA1 GLY 81 HA2 0.04 0.10 -0.07 -0.51 4.01 3.57 1ihnA1 GLY 81 HA3 0.03 -0.01 0.19 -0.51 4.01 3.72 1ihnA1 ALA 82 H 0.14 -0.03 -0.34 -0.55 8.40 7.63 1ihnA1 ALA 82 HA 0.08 0.04 0.35 -0.75 4.34 4.06 1ihnA1 ALA 82 HB3 0.23 0.11 0.05 -0.04 1.41 1.76 1ihnA1 LEU 83 H -0.02 0.25 -0.09 -0.55 8.37 7.97 1ihnA1 LEU 83 HA -0.36 -0.00 0.40 -0.75 4.35 3.63 1ihnA1 LEU 83 HB2 -0.54 -0.07 0.04 -0.04 1.64 1.03 1ihnA1 LEU 83 HB3 -0.17 -0.02 0.08 -0.04 1.64 1.48 1ihnA1 LEU 83 HG -0.37 0.16 0.00 -0.04 1.64 1.39 1ihnA1 LEU 83 HD13 -0.60 -0.04 -0.10 -0.04 0.93 0.15 1ihnA1 LEU 83 HD23 -0.17 -0.03 -0.44 -0.04 0.89 0.21 1ihnA1 GLU 84 H -0.14 0.57 0.37 -0.55 8.60 8.85 1ihnA1 GLU 84 HA -0.11 0.17 0.91 -0.75 4.29 4.50 1ihnA1 THR 85 H -0.19 0.19 0.18 -0.55 8.28 7.90 1ihnA1 THR 85 HA -0.36 0.12 0.76 -0.75 4.39 4.16 1ihnA1 THR 85 HB -0.36 0.04 0.15 -0.04 4.32 4.12 1ihnA1 THR 85 HG23 -1.38 -0.07 -0.09 -0.04 1.22 -0.36 1ihnA1 GLY 86 H -0.33 0.17 0.05 -0.55 8.43 7.77 1ihnA1 GLY 86 HA2 -0.17 0.23 0.78 -0.51 4.01 4.34 1ihnA1 GLY 86 HA3 -0.14 0.02 0.34 -0.51 4.01 3.71 1ihnA1 PHE 87 H -0.42 0.34 -0.35 -0.55 8.34 7.36 1ihnA1 PHE 87 HA 0.01 0.09 0.38 -0.75 4.62 4.35 1ihnA1 PHE 87 HB2 0.02 0.02 0.06 -0.04 3.15 3.20 1ihnA1 PHE 87 HB3 0.04 0.16 -0.05 -0.04 3.06 3.17 1ihnA1 PHE 87 HD2 0.02 0.00 -0.62 -0.04 7.28 6.64 1ihnA1 PHE 87 HE2 0.00 0.09 -0.29 -0.04 7.38 7.14 1ihnA1 PHE 87 HZ -0.01 0.03 -0.16 -0.04 7.32 7.13 1ihnA1 ARG 88 H 0.24 0.21 0.13 -0.55 8.46 8.49 1ihnA1 ARG 88 HA 0.11 0.19 0.89 -0.75 4.34 4.77 1ihnA1 SER 89 H 0.16 0.36 0.17 -0.55 8.46 8.61 1ihnA1 SER 89 HA 0.07 0.16 0.62 -0.75 4.49 4.58 1ihnA1 SER 89 HB2 0.04 0.08 -0.19 -0.04 3.95 3.84 1ihnA1 SER 89 HB3 0.29 0.03 -0.10 -0.04 3.93 4.11 1ihnA1 ASP 90 H 0.03 0.15 0.14 -0.55 8.40 8.17 1ihnA1 ASP 90 HA 0.03 0.13 0.50 -0.75 4.63 4.55 1ihnA1 ALA 91 H 0.07 -0.12 -0.31 -0.55 8.40 7.50 1ihnA1 ALA 91 HA 0.04 0.08 0.43 -0.75 4.34 4.14 1ihnA1 ALA 91 HB3 0.11 -0.02 -0.10 -0.04 1.41 1.36 1ihnA1 THR 92 H 0.03 0.71 0.41 -0.55 8.28 8.89 1ihnA1 THR 92 HA 0.02 0.15 0.77 -0.75 4.39 4.57 1ihnA1 THR 92 HB 0.02 -0.08 0.22 -0.04 4.32 4.44 1ihnA1 THR 92 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1ihnA1 VAL 93 H -0.00 0.24 0.20 -0.55 8.24 8.13 1ihnA1 VAL 93 HA -0.02 0.20 0.95 -0.75 4.13 4.51 1ihnA1 VAL 93 HB -0.04 0.01 0.14 -0.04 2.12 2.19 1ihnA1 VAL 93 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.76 1ihnA1 VAL 93 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.77 1ihnA1 LEU 94 H -0.03 0.66 0.42 -0.55 8.37 8.88 1ihnA1 LEU 94 HA -0.02 0.18 0.72 -0.75 4.35 4.49 1ihnA1 LEU 94 HB2 -0.02 -0.06 -0.12 -0.04 1.64 1.39 1ihnA1 LEU 94 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 1ihnA1 LEU 94 HG -0.01 -0.02 -0.70 -0.04 1.64 0.87 1ihnA1 LEU 94 HD13 -0.00 -0.00 -0.16 -0.04 0.93 0.72 1ihnA1 LEU 94 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 1ihnA1 PRO 95 HA -0.02 0.13 0.52 -0.51 4.44 4.56 1ihnA1 PRO 95 HB2 -0.02 -0.10 0.08 -0.04 2.28 2.20 1ihnA1 PRO 95 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.12 1ihnA1 PRO 95 HG2 0.00 0.08 0.08 -0.04 2.03 2.15 1ihnA1 PRO 95 HG3 0.00 0.13 0.07 -0.04 2.03 2.19 1ihnA1 PRO 95 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1ihnA1 PRO 95 HD3 -0.01 0.24 0.20 -0.04 3.65 4.04 1ihnA1 THR 96 H -0.05 0.52 0.21 -0.55 8.28 8.41 1ihnA1 THR 96 HA -0.10 0.06 0.40 -0.75 4.39 3.99 1ihnA1 THR 96 HB -0.10 -0.04 -0.11 -0.04 4.32 4.03 1ihnA1 THR 96 HG23 -0.16 0.02 -0.16 -0.04 1.22 0.89 1ihnA1 CYS 97 H -0.07 0.12 -0.15 -0.55 8.50 7.85 1ihnA1 CYS 97 HA -0.09 0.10 0.37 -0.75 4.58 4.21 1ihnA1 CYS 97 HB2 -0.04 -0.02 -0.00 -0.04 2.97 2.88 1ihnA1 CYS 97 HB3 -0.03 0.09 0.02 -0.04 2.97 3.02 1ihnA1 GLU 98 H -0.05 0.26 -0.48 -0.55 8.60 7.79 1ihnA1 GLU 98 HA -0.02 0.14 0.66 -0.75 4.29 4.31 1ihnA1 GLU 98 HB2 -0.02 0.10 0.08 -0.04 2.09 2.20 1ihnA1 GLU 98 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 1ihnA1 GLU 98 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1ihnA1 GLU 98 HG3 -0.01 -0.09 -0.08 -0.04 2.34 2.12 1ihnA1 ALA 99 H -0.07 0.37 -0.11 -0.55 8.40 8.04 1ihnA1 ALA 99 HA -0.03 0.07 0.36 -0.75 4.34 3.99 1ihnA1 ALA 99 HB3 -0.10 0.03 -0.07 -0.04 1.41 1.23 1ihnA1 ILE 100 H -0.19 0.48 -0.12 -0.55 8.25 7.86 1ihnA1 ILE 100 HA -0.41 0.07 0.36 -0.75 4.18 3.45 1ihnA1 ILE 100 HB -0.36 0.07 -0.02 -0.04 1.89 1.53 1ihnA1 ILE 100 HG12 -0.14 -0.00 0.02 -0.04 1.49 1.32 1ihnA1 ILE 100 HG13 -0.05 0.07 -0.21 -0.04 1.21 0.97 1ihnA1 ILE 100 HG23 -0.90 0.03 -0.04 -0.04 0.93 -0.02 1ihnA1 ILE 100 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.64 1ihnA1 LYS 101 H -0.03 0.19 -0.48 -0.55 8.42 7.55 1ihnA1 LYS 101 HA 0.07 0.11 0.42 -0.75 4.32 4.17 1ihnA1 LYS 101 HB2 0.01 0.11 0.10 -0.04 1.87 2.05 1ihnA1 LYS 101 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 1ihnA1 LYS 101 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 1ihnA1 LYS 101 HG3 0.00 0.18 0.10 -0.04 1.46 1.70 1ihnA1 LYS 101 HD2 0.00 -0.03 0.05 -0.04 1.69 1.68 1ihnA1 LYS 101 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 1ihnA1 LYS 101 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1ihnA1 LYS 101 HE3 0.00 0.05 0.00 -0.04 2.99 3.00 1ihnA1 ARG 102 H 0.02 0.38 -0.21 -0.55 8.46 8.10 1ihnA1 ARG 102 HA 0.03 0.03 0.39 -0.75 4.34 4.03 1ihnA1 ARG 102 HB2 0.02 0.04 0.09 -0.04 1.90 2.00 1ihnA1 ARG 102 HB3 0.03 0.13 0.10 -0.04 1.80 2.01 1ihnA1 ARG 102 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 1ihnA1 ARG 102 HG3 0.03 -0.02 -0.19 -0.04 1.67 1.46 1ihnA1 ARG 102 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1ihnA1 ARG 102 HD3 0.01 -0.03 0.07 -0.04 3.22 3.23 1ihnA1 TYR 103 H 0.16 0.42 -0.28 -0.55 8.29 8.04 1ihnA1 TYR 103 HA 0.07 -0.00 0.38 -0.75 4.56 4.25 1ihnA1 TYR 103 HB2 0.06 -0.04 0.01 -0.04 3.06 3.06 1ihnA1 TYR 103 HB3 0.14 0.09 0.13 -0.04 2.98 3.31 1ihnA1 TYR 103 HD2 0.29 0.03 -0.19 -0.04 7.15 7.24 1ihnA1 TYR 103 HE2 0.19 0.18 -0.17 -0.04 6.85 7.01 1ihnA1 ASN 104 H 0.30 0.56 -0.14 -0.55 8.53 8.70 1ihnA1 ASN 104 HA 0.18 0.08 0.38 -0.75 4.76 4.64 1ihnA1 ASN 104 HB2 0.15 0.06 0.18 -0.04 2.88 3.23 1ihnA1 ASN 104 HB3 0.12 -0.06 -0.00 -0.04 2.79 2.81 1ihnA1 ASN 104 HD21 0.28 0.30 0.09 -0.04 7.03 7.66 1ihnA1 ASN 104 HD22 0.16 -0.17 -0.00 -0.04 7.74 7.70 1ihnA1 GLU 105 H 0.05 0.40 -0.40 -0.55 8.60 8.11 1ihnA1 GLU 105 HA 0.01 0.01 0.36 -0.75 4.29 3.91 1ihnA1 GLU 105 HB2 0.02 0.16 0.22 -0.04 2.09 2.44 1ihnA1 GLU 105 HB3 0.00 -0.04 -0.04 -0.04 1.99 1.87 1ihnA1 GLU 105 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1ihnA1 GLU 105 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 1ihnA1 GLU 106 H -0.04 0.52 -0.02 -0.55 8.60 8.51 1ihnA1 GLU 106 HA -0.04 0.01 0.44 -0.75 4.29 3.94 1ihnA1 GLU 106 HB2 -0.10 0.10 0.11 -0.04 2.09 2.16 1ihnA1 GLU 106 HB3 -0.07 -0.05 -0.07 -0.04 1.99 1.75 1ihnA1 GLU 106 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1ihnA1 GLU 106 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1ihnA1 ARG 107 H -0.26 0.74 -0.07 -0.55 8.46 8.32 1ihnA1 ARG 107 HA -0.13 0.12 0.45 -0.75 4.34 4.03 1ihnA1 ARG 107 HB2 -0.70 -0.04 0.10 -0.04 1.90 1.22 1ihnA1 ARG 107 HB3 -0.19 0.04 0.13 -0.04 1.80 1.74 1ihnA1 ARG 107 HG2 0.14 0.32 0.04 -0.04 1.67 2.13 1ihnA1 ARG 107 HG3 0.00 -0.09 -0.12 -0.04 1.67 1.42 1ihnA1 ARG 107 HD2 0.02 0.00 0.08 -0.04 3.22 3.29 1ihnA1 ARG 107 HD3 0.20 -0.06 0.05 -0.04 3.22 3.37 1ihnA1 SER 108 H -0.05 0.64 -0.22 -0.55 8.46 8.28 1ihnA1 SER 108 HA -0.02 -0.02 0.42 -0.75 4.49 4.11 1ihnA1 SER 108 HB2 -0.01 0.18 0.22 -0.04 3.95 4.30 1ihnA1 SER 108 HB3 -0.00 -0.13 0.03 -0.04 3.93 3.79 1ihnA1 ALA 109 H -0.03 0.33 -0.31 -0.55 8.40 7.85 1ihnA1 ALA 109 HA -0.01 0.04 0.57 -0.75 4.34 4.18 1ihnA1 ALA 109 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 1ihnA1 GLY 110 H -0.03 0.45 -0.56 -0.55 8.43 7.74 1ihnA1 GLY 110 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 1ihnA1 GLY 110 HA3 -0.01 0.04 0.63 -0.51 4.01 4.16 1ihnA1 ARG 111 H -0.03 0.45 -0.08 -0.55 8.46 8.25 1ihnA1 ARG 111 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1ihnA1 ARG 111 HB2 -0.04 -0.02 -0.13 -0.04 1.90 1.66 1ihnA1 ARG 111 HB3 -0.02 -0.05 -0.15 -0.04 1.80 1.53 1ihnA1 ARG 111 HG2 -0.02 0.07 -0.03 -0.04 1.67 1.65 1ihnA1 ARG 111 HG3 -0.02 -0.05 -0.04 -0.04 1.67 1.52 1ihnA1 ARG 111 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1ihnA1 ARG 111 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1ihnA1 ARG 112 H 0.00 0.10 0.15 -0.55 8.46 8.17 1ihnA1 ARG 112 HA 0.02 0.19 0.58 -0.75 4.34 4.38 1ihnA1 ARG 112 HB2 0.01 -0.16 0.34 -0.04 1.90 2.05 1ihnA1 ARG 112 HB3 0.02 0.04 0.15 -0.04 1.80 1.97 1ihnA1 ARG 112 HG2 0.02 0.04 0.07 -0.04 1.67 1.77 1ihnA1 ARG 112 HG3 0.01 0.01 0.12 -0.04 1.67 1.77 1ihnA1 ARG 112 HD2 0.01 -0.04 0.06 -0.04 3.22 3.21 1ihnA1 ARG 112 HD3 0.01 -0.02 0.12 -0.04 3.22 3.29 1ihnA1 VAL 113 H 0.01 0.41 0.24 -0.55 8.24 8.35 1ihnA1 VAL 113 HA 0.03 0.21 1.05 -0.75 4.13 4.66 1ihnA1 VAL 113 HB -0.21 0.04 -0.02 -0.04 2.12 1.89 1ihnA1 VAL 113 HG13 0.07 -0.00 -0.08 -0.04 0.97 0.91 1ihnA1 VAL 113 HG23 -0.10 0.07 -0.35 -0.04 0.95 0.54 1ihnA1 ALA 114 H 0.09 0.51 0.39 -0.55 8.40 8.84 1ihnA1 ALA 114 HA 0.10 0.29 0.69 -0.75 4.34 4.67 1ihnA1 ALA 114 HB3 0.00 -0.03 0.02 -0.04 1.41 1.37 1ihnA1 ALA 115 H -0.08 0.64 0.38 -0.55 8.40 8.79 1ihnA1 ALA 115 HA -0.00 0.21 0.83 -0.75 4.34 4.63 1ihnA1 ALA 115 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.26 1ihnA1 ILE 116 H -0.04 0.58 0.35 -0.55 8.25 8.59 1ihnA1 ILE 116 HA -0.09 0.24 1.01 -0.75 4.18 4.58 1ihnA1 ILE 116 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 1ihnA1 ILE 116 HG12 -0.08 0.05 -0.06 -0.04 1.49 1.37 1ihnA1 ILE 116 HG13 -0.05 -0.05 -0.31 -0.04 1.21 0.77 1ihnA1 ILE 116 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.69 1ihnA1 ILE 116 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.65 1ihnA1 ILE 117 H -0.08 0.75 0.31 -0.55 8.25 8.68 1ihnA1 ILE 117 HA -0.07 0.07 1.14 -0.75 4.18 4.57 1ihnA1 ILE 117 HB -0.08 -0.02 0.08 -0.04 1.89 1.84 1ihnA1 ILE 117 HG12 -0.11 -0.03 -0.30 -0.04 1.49 1.01 1ihnA1 ILE 117 HG13 -0.16 0.06 -0.14 -0.04 1.21 0.94 1ihnA1 ILE 117 HG23 -0.13 -0.03 -0.25 -0.04 0.93 0.48 1ihnA1 ILE 117 HD13 -0.27 0.00 -0.14 -0.04 0.88 0.43 1ihnA1 HIS 118 H 0.01 0.45 0.29 -0.55 8.41 8.61 1ihnA1 HIS 118 HA -0.09 0.03 0.79 -0.75 4.63 4.62 1ihnA1 HIS 118 HB2 -0.09 0.07 -0.01 -0.04 3.26 3.19 1ihnA1 HIS 118 HB3 -0.10 0.03 0.03 -0.04 3.20 3.11 1ihnA1 HIS 118 HD2 -0.12 0.22 -0.14 -0.04 6.97 6.89 1ihnA1 HIS 118 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.58 1ihnA1 VAL 119 H -0.23 0.15 0.01 -0.55 8.24 7.63 1ihnA1 VAL 119 HA -0.24 0.16 0.61 -0.75 4.13 3.90 1ihnA1 VAL 119 HB -0.24 -0.09 -0.19 -0.04 2.12 1.56 1ihnA1 VAL 119 HG13 -0.07 0.05 -0.29 -0.04 0.97 0.62 1ihnA1 VAL 119 HG23 -0.19 0.02 -0.34 -0.04 0.95 0.40 1ihnA1 THR 120 H -1.00 0.08 -0.14 -0.55 8.28 6.68 1ihnA1 THR 120 HA -1.07 0.18 1.01 -0.75 4.39 3.76 1ihnA1 THR 120 HB -0.09 -0.10 0.20 -0.04 4.32 4.30 1ihnA1 THR 120 HG23 -0.49 0.02 -0.06 -0.04 1.22 0.65 1ihnA1 CYS 121 H 0.32 0.16 0.08 -0.55 8.50 8.51 1ihnA1 CYS 121 HA 0.22 0.13 0.36 -0.75 4.58 4.54 1ihnA1 CYS 121 HB2 0.27 0.04 0.07 -0.04 2.97 3.31 1ihnA1 CYS 121 HB3 0.48 0.14 0.11 -0.04 2.97 3.65