============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 117.560 148.606 86.373 -99.200 -91.000 TYR 9 0.840 114.090 145.768 87.992 -99.200 -91.000 HIS 24 0.900 126.888 151.279 76.651 -99.200 -91.000 HIS 28 0.900 134.278 153.769 75.533 -99.200 -91.000 PHE 35 1.000 142.403 164.907 72.181 -99.200 -91.000 TRP 46 1.040 130.488 151.872 69.881 -99.200 -91.000 TRP6 46 1.020 130.303 152.204 72.221 -99.200 -91.000 HIS 50 0.900 139.361 166.287 68.356 -99.200 -91.000 TYR 53 0.840 136.147 156.520 62.142 -99.200 -91.000 TYR 60 0.840 125.195 146.000 75.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8r11 ARG 10 HA -0.04 0.06 0.12 -0.75 4.34 3.72 1n8r11 ARG 10 HB2 -0.02 -0.12 0.18 -0.04 1.90 1.90 1n8r11 ARG 10 HB3 -0.01 0.10 0.08 -0.04 1.80 1.93 1n8r11 ARG 10 HG2 -0.02 0.08 0.00 -0.04 1.67 1.70 1n8r11 ARG 10 HG3 -0.03 -0.33 -0.14 -0.04 1.67 1.13 1n8r11 ARG 10 HD2 -0.00 -0.06 0.07 -0.04 3.22 3.19 1n8r11 ARG 10 HD3 -0.00 0.08 0.03 -0.04 3.22 3.28 1n8r11 THR 11 H -0.05 0.12 0.10 -0.55 8.28 7.89 1n8r11 THR 11 HA -0.37 0.10 0.35 -0.75 4.39 3.72 1n8r11 THR 11 HB 0.01 -0.02 0.20 -0.04 4.32 4.47 1n8r11 THR 11 HG23 0.10 -0.01 -0.15 -0.04 1.22 1.12 1n8r11 GLY 12 H -0.06 0.14 -0.47 -0.55 8.43 7.51 1n8r11 GLY 12 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 1n8r11 GLY 12 HA3 -0.02 0.07 0.25 -0.51 4.01 3.80 1n8r11 ARG 13 H -0.14 0.34 -0.28 -0.55 8.46 7.83 1n8r11 ARG 13 HA -0.01 0.05 0.42 -0.75 4.34 4.04 1n8r11 ARG 13 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.89 1n8r11 ARG 13 HB3 -0.08 0.03 0.09 -0.04 1.80 1.79 1n8r11 ARG 13 HG2 -0.40 0.13 -0.01 -0.04 1.67 1.35 1n8r11 ARG 13 HG3 -0.49 -0.01 -0.23 -0.04 1.67 0.89 1n8r11 ARG 13 HD2 -0.11 -0.05 -0.05 -0.04 3.22 2.97 1n8r11 ARG 13 HD3 -0.11 0.01 -0.00 -0.04 3.22 3.07 1n8r11 PHE 14 H 0.00 0.52 -0.39 -0.55 8.34 7.92 1n8r11 PHE 14 HA 0.15 0.05 0.55 -0.75 4.62 4.62 1n8r11 PHE 14 HB2 0.12 0.27 0.15 -0.04 3.15 3.65 1n8r11 PHE 14 HB3 0.24 -0.03 0.07 -0.04 3.06 3.31 1n8r11 PHE 14 HD2 0.21 0.01 -0.03 -0.04 7.28 7.43 1n8r11 PHE 14 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 1n8r11 PHE 14 HZ -0.07 -0.01 -0.05 -0.04 7.32 7.15 1n8r11 GLY 15 H 0.09 0.46 -0.28 -0.55 8.43 8.15 1n8r11 GLY 15 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 1n8r11 GLY 15 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1n8r11 PRO 16 HA -0.02 0.14 0.64 -0.51 4.44 4.69 1n8r11 PRO 16 HB2 -0.03 -0.01 0.18 -0.04 2.28 2.37 1n8r11 PRO 16 HB3 -0.02 0.00 0.08 -0.04 2.02 2.05 1n8r11 PRO 16 HG2 -0.05 0.03 0.00 -0.04 2.03 1.97 1n8r11 PRO 16 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1n8r11 PRO 16 HD2 -0.04 0.12 0.19 -0.04 3.68 3.92 1n8r11 PRO 16 HD3 -0.01 0.08 0.15 -0.04 3.65 3.83 1n8r11 ARG 17 H -0.17 0.55 -0.40 -0.55 8.46 7.88 1n8r11 ARG 17 HA -0.27 0.10 0.77 -0.75 4.34 4.19 1n8r11 ARG 17 HB2 -1.17 0.20 0.07 -0.04 1.90 0.95 1n8r11 ARG 17 HB3 -1.22 -0.11 0.10 -0.04 1.80 0.53 1n8r11 ARG 17 HG2 -0.25 -0.03 -0.04 -0.04 1.67 1.30 1n8r11 ARG 17 HG3 -0.23 0.01 -0.02 -0.04 1.67 1.38 1n8r11 ARG 17 HD2 -0.29 -0.04 0.01 -0.04 3.22 2.85 1n8r11 ARG 17 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.01 1n8r11 TYR 18 H -0.26 0.13 0.10 -0.55 8.29 7.71 1n8r11 TYR 18 HA -0.09 -0.00 0.41 -0.75 4.56 4.12 1n8r11 TYR 18 HB2 -0.14 0.26 0.19 -0.04 3.06 3.33 1n8r11 TYR 18 HB3 -0.20 -0.09 0.05 -0.04 2.98 2.70 1n8r11 TYR 18 HD2 -0.51 0.02 -0.02 -0.04 7.15 6.60 1n8r11 TYR 18 HE2 -0.25 0.02 -0.01 -0.04 6.85 6.57 1n8r11 GLY 19 H 0.04 0.39 -0.45 -0.55 8.43 7.87 1n8r11 GLY 19 HA2 0.02 0.06 0.26 -0.51 4.01 3.84 1n8r11 GLY 19 HA3 0.03 0.14 0.71 -0.51 4.01 4.38 1n8r11 LEU 20 H 0.02 0.15 0.11 -0.55 8.37 8.11 1n8r11 LEU 20 HA 0.04 0.12 0.35 -0.75 4.35 4.11 1n8r11 LEU 20 HB2 0.02 -0.04 0.20 -0.04 1.64 1.78 1n8r11 LEU 20 HB3 0.02 0.05 0.04 -0.04 1.64 1.71 1n8r11 LEU 20 HG 0.02 -0.00 0.08 -0.04 1.64 1.69 1n8r11 LEU 20 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 1n8r11 LEU 20 HD23 0.02 0.02 -0.00 -0.04 0.89 0.89 1n8r11 LYS 21 H 0.02 0.14 0.05 -0.55 8.42 8.08 1n8r11 LYS 21 HA 0.02 0.05 0.35 -0.75 4.32 3.99 1n8r11 LYS 21 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1n8r11 LYS 21 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 1n8r11 LYS 21 HG2 0.01 0.03 0.05 -0.04 1.46 1.51 1n8r11 LYS 21 HG3 0.01 -0.05 0.09 -0.04 1.46 1.47 1n8r11 LYS 21 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1n8r11 LYS 21 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1n8r11 LYS 21 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1n8r11 LYS 21 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1n8r11 ILE 22 H 0.02 0.13 -0.32 -0.55 8.25 7.54 1n8r11 ILE 22 HA -0.00 0.05 0.34 -0.75 4.18 3.81 1n8r11 ILE 22 HB 0.03 0.11 -0.10 -0.04 1.89 1.88 1n8r11 ILE 22 HG12 -0.06 -0.01 0.03 -0.04 1.49 1.41 1n8r11 ILE 22 HG13 -0.02 -0.07 0.02 -0.04 1.21 1.10 1n8r11 ILE 22 HG23 -0.08 0.00 -0.13 -0.04 0.93 0.68 1n8r11 ILE 22 HD13 -0.06 0.06 0.05 -0.04 0.88 0.89 1n8r11 ARG 23 H 0.11 0.44 -0.07 -0.55 8.46 8.38 1n8r11 ARG 23 HA 0.26 0.04 0.57 -0.75 4.34 4.46 1n8r11 ARG 23 HB2 0.32 -0.06 0.12 -0.04 1.90 2.23 1n8r11 ARG 23 HB3 0.40 0.06 0.10 -0.04 1.80 2.32 1n8r11 ARG 23 HG2 0.12 0.45 0.16 -0.04 1.67 2.36 1n8r11 ARG 23 HG3 0.11 -0.09 -0.12 -0.04 1.67 1.54 1n8r11 ARG 23 HD2 0.17 -0.04 -0.07 -0.04 3.22 3.24 1n8r11 ARG 23 HD3 0.19 0.18 0.01 -0.04 3.22 3.56 1n8r11 VAL 24 H 0.06 0.58 -0.10 -0.55 8.24 8.23 1n8r11 VAL 24 HA 0.04 0.03 0.49 -0.75 4.13 3.94 1n8r11 VAL 24 HB 0.03 0.07 0.06 -0.04 2.12 2.24 1n8r11 VAL 24 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.78 1n8r11 VAL 24 HG23 0.03 0.00 -0.01 -0.04 0.95 0.93 1n8r11 ARG 25 H 0.03 0.56 -0.13 -0.55 8.46 8.37 1n8r11 ARG 25 HA -0.00 0.03 0.53 -0.75 4.34 4.15 1n8r11 ARG 25 HB2 -0.00 0.23 0.15 -0.04 1.90 2.23 1n8r11 ARG 25 HB3 -0.03 -0.06 0.07 -0.04 1.80 1.74 1n8r11 ARG 25 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1n8r11 ARG 25 HG3 0.01 0.12 0.10 -0.04 1.67 1.86 1n8r11 ARG 25 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.14 1n8r11 ARG 25 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1n8r11 VAL 26 H 0.05 0.17 -0.33 -0.55 8.24 7.58 1n8r11 VAL 26 HA -0.04 0.08 0.53 -0.75 4.13 3.95 1n8r11 VAL 26 HB 0.16 0.03 0.20 -0.04 2.12 2.46 1n8r11 VAL 26 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 1n8r11 VAL 26 HG23 0.16 0.13 0.04 -0.04 0.95 1.23 1n8r11 ALA 27 H 0.02 0.44 -0.11 -0.55 8.40 8.20 1n8r11 ALA 27 HA -0.01 0.06 0.49 -0.75 4.34 4.13 1n8r11 ALA 27 HB3 0.01 0.01 0.17 -0.04 1.41 1.56 1n8r11 ASP 28 H 0.01 0.42 -0.12 -0.55 8.40 8.16 1n8r11 ASP 28 HA 0.02 0.04 0.40 -0.75 4.63 4.34 1n8r11 ASP 28 HB2 -0.00 0.01 0.24 -0.04 2.71 2.92 1n8r11 ASP 28 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 1n8r11 VAL 29 H -0.03 0.55 -0.12 -0.55 8.24 8.09 1n8r11 VAL 29 HA -0.00 0.00 0.41 -0.75 4.13 3.79 1n8r11 VAL 29 HB -0.18 0.07 0.17 -0.04 2.12 2.14 1n8r11 VAL 29 HG13 -0.51 -0.02 -0.06 -0.04 0.97 0.34 1n8r11 VAL 29 HG23 -0.13 0.03 0.12 -0.04 0.95 0.92 1n8r11 GLU 30 H -0.00 0.39 -0.34 -0.55 8.60 8.11 1n8r11 GLU 30 HA 0.26 0.09 0.62 -0.75 4.29 4.50 1n8r11 GLU 30 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 1n8r11 GLU 30 HB3 0.12 -0.02 0.07 -0.04 1.99 2.12 1n8r11 GLU 30 HG2 0.05 -0.05 -0.01 -0.04 2.34 2.30 1n8r11 GLU 30 HG3 -0.05 0.08 0.11 -0.04 2.34 2.44 1n8r11 ILE 31 H 0.06 0.49 -0.17 -0.55 8.25 8.08 1n8r11 ILE 31 HA 0.06 0.05 0.47 -0.75 4.18 4.01 1n8r11 ILE 31 HB 0.03 0.05 0.13 -0.04 1.89 2.06 1n8r11 ILE 31 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.35 1n8r11 ILE 31 HG13 0.02 -0.00 0.07 -0.04 1.21 1.27 1n8r11 ILE 31 HG23 0.04 0.03 0.14 -0.04 0.93 1.10 1n8r11 ILE 31 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 1n8r11 LYS 32 H 0.10 0.46 -0.09 -0.55 8.42 8.34 1n8r11 LYS 32 HA 0.11 0.01 0.47 -0.75 4.32 4.16 1n8r11 LYS 32 HB2 0.10 0.14 0.21 -0.04 1.87 2.28 1n8r11 LYS 32 HB3 0.14 0.04 0.01 -0.04 1.79 1.94 1n8r11 LYS 32 HG2 0.07 -0.02 0.07 -0.04 1.46 1.54 1n8r11 LYS 32 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 1n8r11 LYS 32 HD2 0.04 -0.04 0.02 -0.04 1.69 1.66 1n8r11 LYS 32 HD3 0.06 -0.04 0.01 -0.04 1.68 1.66 1n8r11 LYS 32 HE2 0.09 0.11 -0.02 -0.04 2.99 3.13 1n8r11 LYS 32 HE3 0.07 0.01 0.04 -0.04 2.99 3.06 1n8r11 HIS 33 H 0.29 0.24 -0.23 -0.55 8.41 8.16 1n8r11 HIS 33 HA 0.42 0.21 0.48 -0.75 4.63 4.98 1n8r11 HIS 33 HB2 0.20 0.48 0.41 -0.04 3.26 4.31 1n8r11 HIS 33 HB3 0.15 0.06 0.32 -0.04 3.20 3.69 1n8r11 HIS 33 HD2 0.11 -0.03 -0.00 -0.04 6.97 7.00 1n8r11 HIS 33 HE1 -0.04 0.11 0.09 -0.04 7.75 7.88 1n8r11 LYS 34 H 0.19 0.41 -0.29 -0.55 8.42 8.17 1n8r11 LYS 34 HA 0.06 0.07 0.67 -0.75 4.32 4.36 1n8r11 LYS 34 HB2 0.05 0.05 0.12 -0.04 1.87 2.05 1n8r11 LYS 34 HB3 0.02 -0.10 0.15 -0.04 1.79 1.82 1n8r11 LYS 34 HG2 0.01 -0.07 0.02 -0.04 1.46 1.38 1n8r11 LYS 34 HG3 0.08 0.00 0.01 -0.04 1.46 1.51 1n8r11 LYS 34 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 1n8r11 LYS 34 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1n8r11 LYS 34 HE2 0.05 -0.04 -0.01 -0.04 2.99 2.95 1n8r11 LYS 34 HE3 0.13 -0.02 0.01 -0.04 2.99 3.08 1n8r11 LYS 35 H 0.06 0.26 -0.45 -0.55 8.42 7.73 1n8r11 LYS 35 HA -0.10 -0.05 0.45 -0.75 4.32 3.86 1n8r11 LYS 35 HB2 -0.02 0.22 0.13 -0.04 1.87 2.15 1n8r11 LYS 35 HB3 -0.13 -0.04 0.06 -0.04 1.79 1.64 1n8r11 LYS 35 HG2 -0.01 -0.12 0.09 -0.04 1.46 1.38 1n8r11 LYS 35 HG3 0.05 0.53 0.33 -0.04 1.46 2.32 1n8r11 LYS 35 HD2 0.08 -0.00 0.12 -0.04 1.69 1.84 1n8r11 LYS 35 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 1n8r11 LYS 35 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1n8r11 LYS 35 HE3 0.05 -0.04 -0.17 -0.04 2.99 2.78 1n8r11 LYS 36 H -0.15 0.02 0.18 -0.55 8.42 7.92 1n8r11 LYS 36 HA -0.15 0.10 0.49 -0.75 4.32 4.01 1n8r11 LYS 36 HB2 -0.08 -0.08 0.15 -0.04 1.87 1.82 1n8r11 LYS 36 HB3 -0.06 0.08 0.07 -0.04 1.79 1.85 1n8r11 LYS 36 HG2 -0.04 0.06 0.10 -0.04 1.46 1.54 1n8r11 LYS 36 HG3 -0.06 -0.03 0.14 -0.04 1.46 1.46 1n8r11 LYS 36 HD2 -0.05 -0.06 0.07 -0.04 1.69 1.61 1n8r11 LYS 36 HD3 -0.04 0.05 0.09 -0.04 1.68 1.74 1n8r11 LYS 36 HE2 -0.01 0.03 0.05 -0.04 2.99 3.01 1n8r11 LYS 36 HE3 -0.03 -0.01 0.05 -0.04 2.99 2.97 1n8r11 HIS 37 H -0.01 0.18 0.19 -0.55 8.41 8.23 1n8r11 HIS 37 HA -0.04 0.16 0.94 -0.75 4.63 4.94 1n8r11 HIS 37 HB2 -0.01 -0.03 0.07 -0.04 3.26 3.26 1n8r11 HIS 37 HB3 -0.12 -0.06 -0.01 -0.04 3.20 2.96 1n8r11 HIS 37 HD2 -0.08 -0.09 -0.10 -0.04 6.97 6.66 1n8r11 HIS 37 HE1 0.18 0.25 -0.04 -0.04 7.75 8.09 1n8r11 LYS 38 H 0.05 0.18 0.08 -0.55 8.42 8.17 1n8r11 LYS 38 HA 0.04 0.03 0.42 -0.75 4.32 4.06 1n8r11 LYS 38 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 1n8r11 LYS 38 HB3 0.00 0.18 -0.06 -0.04 1.79 1.88 1n8r11 LYS 38 HG2 -0.03 -0.00 -0.06 -0.04 1.46 1.32 1n8r11 LYS 38 HG3 -0.00 -0.06 -0.05 -0.04 1.46 1.31 1n8r11 LYS 38 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1n8r11 LYS 38 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 1n8r11 LYS 38 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1n8r11 LYS 38 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 1n8r11 CYS 39 H 0.10 0.80 0.14 -0.55 8.50 9.00 1n8r11 CYS 39 HA 0.10 0.07 0.21 -0.75 4.58 4.21 1n8r11 CYS 39 HB2 0.16 -0.05 0.01 -0.04 2.97 3.06 1n8r11 CYS 39 HB3 0.14 -0.11 -0.14 -0.04 2.97 2.82 1n8r11 PRO 40 HA 0.02 0.14 0.46 -0.51 4.44 4.56 1n8r11 PRO 40 HB2 0.17 -0.06 0.02 -0.04 2.28 2.38 1n8r11 PRO 40 HB3 0.07 0.04 0.04 -0.04 2.02 2.13 1n8r11 PRO 40 HG2 0.16 0.02 -0.02 -0.04 2.03 2.15 1n8r11 PRO 40 HG3 0.05 0.09 -0.02 -0.04 2.03 2.11 1n8r11 PRO 40 HD2 0.30 -0.01 0.09 -0.04 3.68 4.01 1n8r11 PRO 40 HD3 0.11 0.14 0.08 -0.04 3.65 3.93 1n8r11 VAL 41 H -0.12 -0.04 -0.07 -0.55 8.24 7.45 1n8r11 VAL 41 HA -0.22 0.09 0.46 -0.75 4.13 3.70 1n8r11 VAL 41 HB -0.29 -0.14 0.13 -0.04 2.12 1.78 1n8r11 VAL 41 HG13 -0.13 0.00 -0.09 -0.04 0.97 0.71 1n8r11 VAL 41 HG23 -1.15 0.01 0.01 -0.04 0.95 -0.22 1n8r11 CYS 42 H 0.02 -0.10 -0.04 -0.55 8.50 7.82 1n8r11 CYS 42 HA 0.05 0.15 0.50 -0.75 4.58 4.52 1n8r11 CYS 42 HB2 0.13 0.08 0.12 -0.04 2.97 3.25 1n8r11 CYS 42 HB3 0.14 -0.06 0.10 -0.04 2.97 3.11 1n8r11 GLY 43 H 0.14 0.02 0.13 -0.55 8.43 8.17 1n8r11 GLY 43 HA2 0.04 0.45 0.78 -0.51 4.01 4.77 1n8r11 GLY 43 HA3 0.05 -0.01 0.27 -0.51 4.01 3.81 1n8r11 PHE 44 H 0.30 -0.07 0.01 -0.55 8.34 8.03 1n8r11 PHE 44 HA -0.04 0.10 0.39 -0.75 4.62 4.31 1n8r11 PHE 44 HB2 -0.09 -0.07 0.12 -0.04 3.15 3.07 1n8r11 PHE 44 HB3 -0.08 -0.02 -0.07 -0.04 3.06 2.85 1n8r11 PHE 44 HD2 -0.13 -0.04 -0.02 -0.04 7.28 7.05 1n8r11 PHE 44 HE2 -0.10 0.03 -0.01 -0.04 7.38 7.26 1n8r11 PHE 44 HZ -0.09 0.03 -0.00 -0.04 7.32 7.21 1n8r11 LYS 45 H -0.18 0.16 0.10 -0.55 8.42 7.94 1n8r11 LYS 45 HA 0.04 0.31 0.50 -0.75 4.32 4.41 1n8r11 LYS 45 HB2 -0.07 -0.02 0.17 -0.04 1.87 1.91 1n8r11 LYS 45 HB3 -0.04 0.02 -0.16 -0.04 1.79 1.57 1n8r11 LYS 45 HG2 -0.06 0.05 -0.09 -0.04 1.46 1.32 1n8r11 LYS 45 HG3 -0.18 -0.06 0.07 -0.04 1.46 1.25 1n8r11 LYS 45 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 1n8r11 LYS 45 HD3 -0.07 0.04 -0.04 -0.04 1.68 1.57 1n8r11 LYS 45 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.89 1n8r11 LYS 45 HE3 -0.13 -0.02 -0.00 -0.04 2.99 2.80 1n8r11 LYS 46 H 0.15 0.29 -0.22 -0.55 8.42 8.09 1n8r11 LYS 46 HA 0.11 0.26 0.83 -0.75 4.32 4.77 1n8r11 LYS 46 HB2 0.21 -0.16 0.10 -0.04 1.87 1.97 1n8r11 LYS 46 HB3 0.15 -0.01 0.19 -0.04 1.79 2.07 1n8r11 LYS 46 HG2 0.18 0.19 -0.19 -0.04 1.46 1.60 1n8r11 LYS 46 HG3 0.35 -0.15 -0.36 -0.04 1.46 1.26 1n8r11 LYS 46 HD2 0.20 0.04 -0.05 -0.04 1.69 1.83 1n8r11 LYS 46 HD3 0.16 -0.13 -0.01 -0.04 1.68 1.66 1n8r11 LYS 46 HE2 0.13 -0.08 -0.06 -0.04 2.99 2.95 1n8r11 LYS 46 HE3 0.12 0.08 -0.03 -0.04 2.99 3.11 1n8r11 LEU 47 H 0.14 0.40 0.05 -0.55 8.37 8.41 1n8r11 LEU 47 HA 0.19 0.39 1.07 -0.75 4.35 5.25 1n8r11 LEU 47 HB2 0.21 -0.04 -0.02 -0.04 1.64 1.74 1n8r11 LEU 47 HB3 0.22 0.02 -0.14 -0.04 1.64 1.70 1n8r11 LEU 47 HG 0.13 0.00 -0.34 -0.04 1.64 1.40 1n8r11 LEU 47 HD13 0.05 -0.01 -0.28 -0.04 0.93 0.65 1n8r11 LEU 47 HD23 0.19 -0.04 -0.26 -0.04 0.89 0.74 1n8r11 LYS 48 H 0.22 0.51 0.35 -0.55 8.42 8.94 1n8r11 LYS 48 HA 0.34 0.26 0.91 -0.75 4.32 5.08 1n8r11 LYS 48 HB2 0.09 -0.06 0.03 -0.04 1.87 1.88 1n8r11 LYS 48 HB3 0.06 0.10 0.01 -0.04 1.79 1.92 1n8r11 LYS 48 HG2 0.10 0.18 -0.14 -0.04 1.46 1.55 1n8r11 LYS 48 HG3 0.09 -0.11 -0.28 -0.04 1.46 1.12 1n8r11 LYS 48 HD2 0.04 -0.06 -0.04 -0.04 1.69 1.59 1n8r11 LYS 48 HD3 0.03 0.05 -0.01 -0.04 1.68 1.71 1n8r11 LYS 48 HE2 0.02 0.12 -0.03 -0.04 2.99 3.07 1n8r11 LYS 48 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.87 1n8r11 ARG 49 H 0.08 0.23 0.15 -0.55 8.46 8.36 1n8r11 ARG 49 HA -0.95 0.12 0.61 -0.75 4.34 3.36 1n8r11 ARG 49 HB2 -0.82 0.09 0.12 -0.04 1.90 1.26 1n8r11 ARG 49 HB3 -0.47 -0.04 0.07 -0.04 1.80 1.32 1n8r11 ARG 49 HG2 -1.16 0.13 0.23 -0.04 1.67 0.83 1n8r11 ARG 49 HG3 -1.52 -0.02 -0.00 -0.04 1.67 0.09 1n8r11 ARG 49 HD2 -0.24 -0.03 -0.07 -0.04 3.22 2.84 1n8r11 ARG 49 HD3 -0.29 -0.16 -0.16 -0.04 3.22 2.57 1n8r11 ALA 50 H -0.45 0.79 0.29 -0.55 8.40 8.48 1n8r11 ALA 50 HA -0.13 0.14 0.73 -0.75 4.34 4.33 1n8r11 ALA 50 HB3 -0.11 -0.03 -0.09 -0.04 1.41 1.13 1n8r11 GLY 51 H -0.41 0.39 0.18 -0.55 8.43 8.04 1n8r11 GLY 51 HA2 -0.14 0.08 0.28 -0.51 4.01 3.72 1n8r11 GLY 51 HA3 -0.14 0.06 0.41 -0.51 4.01 3.83 1n8r11 THR 52 H -0.11 0.14 0.12 -0.55 8.28 7.89 1n8r11 THR 52 HA -0.17 0.10 0.51 -0.75 4.39 4.08 1n8r11 THR 52 HB -0.08 -0.00 0.19 -0.04 4.32 4.39 1n8r11 THR 52 HG23 -0.10 0.00 -0.06 -0.04 1.22 1.02 1n8r11 GLY 53 H -0.22 0.31 0.40 -0.55 8.43 8.38 1n8r11 GLY 53 HA2 0.09 0.63 0.40 -0.51 4.01 4.62 1n8r11 GLY 53 HA3 -0.03 -0.03 0.43 -0.51 4.01 3.87 1n8r11 ILE 54 H -0.40 0.28 -0.59 -0.55 8.25 6.99 1n8r11 ILE 54 HA -0.08 0.29 0.95 -0.75 4.18 4.58 1n8r11 ILE 54 HB -0.22 -0.16 -0.13 -0.04 1.89 1.33 1n8r11 ILE 54 HG12 -0.07 0.05 -0.15 -0.04 1.49 1.28 1n8r11 ILE 54 HG13 -0.12 0.17 -0.35 -0.04 1.21 0.88 1n8r11 ILE 54 HG23 -0.10 0.00 -0.16 -0.04 0.93 0.64 1n8r11 ILE 54 HD13 -0.08 -0.02 -0.11 -0.04 0.88 0.63 1n8r11 TRP 55 H 0.11 0.77 0.34 -0.55 7.97 8.64 1n8r11 TRP 55 HA -0.02 0.19 0.92 -0.75 4.62 4.95 1n8r11 TRP 55 HB2 -0.04 -0.04 -0.10 -0.04 3.23 3.01 1n8r11 TRP 55 HB3 -0.01 -0.00 -0.13 -0.04 3.23 3.04 1n8r11 TRP 55 HD1 -0.05 0.10 -0.33 -0.04 7.22 6.90 1n8r11 TRP 55 HE1 -0.05 0.37 -0.45 -0.04 10.20 10.03 1n8r11 TRP 55 HE3 0.02 -0.04 -0.51 -0.04 7.59 7.02 1n8r11 TRP 55 HZ2 0.05 -0.22 -0.83 -0.04 7.44 6.41 1n8r11 TRP 55 HZ3 0.05 0.20 -0.03 -0.04 7.13 7.31 1n8r11 TRP 55 HH2 0.22 0.17 -0.37 -0.04 7.19 7.17 1n8r11 MET 56 H 0.21 0.54 0.29 -0.55 8.47 8.96 1n8r11 MET 56 HA 0.06 0.37 1.08 -0.75 4.52 5.28 1n8r11 MET 56 HB2 0.01 -0.04 -0.24 -0.04 2.15 1.84 1n8r11 MET 56 HB3 0.05 -0.01 -0.08 -0.04 2.03 1.95 1n8r11 MET 56 HG2 0.06 -0.10 -0.31 -0.04 2.63 2.23 1n8r11 MET 56 HG3 0.02 0.16 -0.35 -0.04 2.56 2.35 1n8r11 MET 56 HE3 -0.02 -0.02 -0.09 -0.04 2.10 1.94 1n8r11 CYS 57 H 0.12 0.49 0.03 -0.55 8.50 8.59 1n8r11 CYS 57 HA 0.15 0.58 1.43 -0.75 4.58 5.99 1n8r11 CYS 57 HB2 0.20 0.07 -0.01 -0.04 2.97 3.19 1n8r11 CYS 57 HB3 0.17 -0.27 0.19 -0.04 2.97 3.02 1n8r11 GLY 58 H 0.11 0.56 0.23 -0.55 8.43 8.78 1n8r11 GLY 58 HA2 0.05 0.10 0.37 -0.51 4.01 4.02 1n8r11 GLY 58 HA3 0.07 0.07 0.32 -0.51 4.01 3.97 1n8r11 HIS 59 H 0.18 0.02 -0.29 -0.55 8.41 7.78 1n8r11 HIS 59 HA -0.03 0.15 0.42 -0.75 4.63 4.41 1n8r11 HIS 59 HB2 0.01 0.01 0.06 -0.04 3.26 3.31 1n8r11 HIS 59 HB3 0.03 -0.14 0.11 -0.04 3.20 3.15 1n8r11 HIS 59 HD2 -0.10 -0.10 -0.02 -0.04 6.97 6.71 1n8r11 HIS 59 HE1 -0.28 0.03 -0.01 -0.04 7.75 7.44 1n8r11 CYS 60 H 0.05 -0.04 0.03 -0.55 8.50 7.99 1n8r11 CYS 60 HA -0.21 0.29 0.86 -0.75 4.58 4.77 1n8r11 CYS 60 HB2 -0.11 0.08 0.11 -0.04 2.97 3.01 1n8r11 CYS 60 HB3 -0.03 -0.11 0.09 -0.04 2.97 2.88 1n8r11 GLY 61 H 0.05 0.52 -0.08 -0.55 8.43 8.37 1n8r11 GLY 61 HA2 0.05 0.09 0.28 -0.51 4.01 3.92 1n8r11 GLY 61 HA3 0.03 0.10 0.51 -0.51 4.01 4.13 1n8r11 TYR 62 H 0.19 -0.08 -0.27 -0.55 8.29 7.57 1n8r11 TYR 62 HA 0.02 0.09 0.37 -0.75 4.56 4.29 1n8r11 TYR 62 HB2 0.03 -0.01 0.08 -0.04 3.06 3.12 1n8r11 TYR 62 HB3 0.06 -0.11 0.08 -0.04 2.98 2.96 1n8r11 TYR 62 HD2 0.04 -0.03 -0.03 -0.04 7.15 7.09 1n8r11 TYR 62 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 1n8r11 LYS 63 H -0.26 0.16 0.23 -0.55 8.42 8.00 1n8r11 LYS 63 HA -0.10 0.25 1.07 -0.75 4.32 4.79 1n8r11 LYS 63 HB2 -0.06 0.08 0.11 -0.04 1.87 1.96 1n8r11 LYS 63 HB3 -0.11 -0.05 0.19 -0.04 1.79 1.77 1n8r11 LYS 63 HG2 -0.06 0.02 -0.07 -0.04 1.46 1.30 1n8r11 LYS 63 HG3 -0.04 -0.01 -0.05 -0.04 1.46 1.32 1n8r11 LYS 63 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1n8r11 LYS 63 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1n8r11 LYS 63 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.81 1n8r11 LYS 63 HE3 -0.04 0.00 -0.08 -0.04 2.99 2.83 1n8r11 ILE 64 H -0.07 0.94 0.35 -0.55 8.25 8.91 1n8r11 ILE 64 HA -0.22 0.19 1.13 -0.75 4.18 4.53 1n8r11 ILE 64 HB 0.04 0.11 -0.29 -0.04 1.89 1.70 1n8r11 ILE 64 HG12 -0.10 -0.06 -0.25 -0.04 1.49 1.04 1n8r11 ILE 64 HG13 0.15 0.01 -0.14 -0.04 1.21 1.19 1n8r11 ILE 64 HG23 -0.12 -0.02 -0.05 -0.04 0.93 0.70 1n8r11 ILE 64 HD13 0.09 -0.01 -0.17 -0.04 0.88 0.74 1n8r11 ALA 65 H -0.00 0.14 0.20 -0.55 8.40 8.19 1n8r11 ALA 65 HA 0.08 0.24 0.75 -0.75 4.34 4.67 1n8r11 ALA 65 HB3 0.02 -0.01 0.16 -0.04 1.41 1.54 1n8r11 GLY 66 H 0.32 0.63 0.28 -0.55 8.43 9.11 1n8r11 GLY 66 HA2 0.02 0.12 0.80 -0.51 4.01 4.44 1n8r11 GLY 66 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.85 1n8r11 GLY 67 H -0.04 0.10 -0.13 -0.55 8.43 7.82 1n8r11 GLY 67 HA2 0.06 0.01 0.38 -0.51 4.01 3.94 1n8r11 GLY 67 HA3 0.06 -0.09 0.29 -0.51 4.01 3.76 1n8r11 CYS 68 H -0.05 0.04 0.18 -0.55 8.50 8.13 1n8r11 CYS 68 HA -0.14 0.13 0.80 -0.75 4.58 4.61 1n8r11 CYS 68 HB2 -0.44 -0.05 0.16 -0.04 2.97 2.60 1n8r11 CYS 68 HB3 -1.52 0.05 -0.01 -0.04 2.97 1.44 1n8r11 TYR 69 H 0.08 -0.06 0.04 -0.55 8.29 7.80 1n8r11 TYR 69 HA 0.39 0.28 0.83 -0.75 4.56 5.31 1n8r11 TYR 69 HB2 0.02 -0.03 0.02 -0.04 3.06 3.04 1n8r11 TYR 69 HB3 -0.32 0.11 0.11 -0.04 2.98 2.84 1n8r11 TYR 69 HD2 -0.27 0.04 -0.05 -0.04 7.15 6.83 1n8r11 TYR 69 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 1n8r11 GLN 70 H 0.36 0.11 -0.17 -0.55 8.47 8.23 1n8r11 GLN 70 HA -0.28 0.33 0.59 -0.75 4.36 4.24 1n8r11 GLN 70 HB2 -0.08 -0.04 -0.08 -0.04 2.15 1.91 1n8r11 GLN 70 HB3 -0.14 0.08 0.09 -0.04 2.02 2.01 1n8r11 GLN 70 HG2 0.11 0.20 -0.21 -0.04 2.40 2.46 1n8r11 GLN 70 HG3 0.16 -0.26 -0.36 -0.04 2.39 1.89 1n8r11 GLN 70 HE21 0.02 -0.11 0.08 -0.04 6.97 6.92 1n8r11 GLN 70 HE22 0.01 -0.01 0.04 -0.04 7.69 7.68 1n8r11 PRO 71 HA -1.58 0.10 0.41 -0.51 4.44 2.86 1n8r11 PRO 71 HB2 -0.57 0.05 -0.10 -0.04 2.28 1.61 1n8r11 PRO 71 HB3 -1.33 0.05 -0.07 -0.04 2.02 0.62 1n8r11 PRO 71 HG2 -0.57 -0.02 0.05 -0.04 2.03 1.44 1n8r11 PRO 71 HG3 -0.91 0.09 -0.03 -0.04 2.03 1.15 1n8r11 PRO 71 HD2 -0.92 0.15 0.18 -0.04 3.68 3.06 1n8r11 PRO 71 HD3 -2.15 0.26 -0.02 -0.04 3.65 1.69 1n8r11 GLU 72 H -0.35 0.22 -0.13 -0.55 8.60 7.79 1n8r11 GLU 72 HA -0.13 0.20 0.92 -0.75 4.29 4.53 1n8r11 GLU 72 HB2 -0.13 0.01 0.00 -0.04 2.09 1.92 1n8r11 GLU 72 HB3 -0.08 -0.01 -0.10 -0.04 1.99 1.77 1n8r11 GLU 72 HG2 -0.11 0.11 -0.15 -0.04 2.34 2.14 1n8r11 GLU 72 HG3 -0.18 -0.02 -0.23 -0.04 2.34 1.87 1n8r11 THR 73 H -0.05 0.19 0.15 -0.55 8.28 8.03 1n8r11 THR 73 HA -0.02 0.26 0.90 -0.75 4.39 4.77 1n8r11 THR 73 HB 0.01 0.01 0.10 -0.04 4.32 4.40 1n8r11 THR 73 HG23 0.00 0.05 -0.08 -0.04 1.22 1.15 1n8r11 VAL 74 H -0.00 0.24 0.15 -0.55 8.24 8.07 1n8r11 VAL 74 HA -0.01 0.11 0.32 -0.75 4.13 3.80 1n8r11 VAL 74 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1n8r11 VAL 74 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.94 1n8r11 VAL 74 HG23 0.00 0.02 0.10 -0.04 0.95 1.03 1n8r11 ALA 75 H -0.00 0.01 -0.41 -0.55 8.40 7.46 1n8r11 ALA 75 HA -0.00 0.14 0.56 -0.75 4.34 4.28 1n8r11 ALA 75 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 1n8r11 GLY 76 H -0.01 0.14 -0.04 -0.55 8.43 7.97 1n8r11 GLY 76 HA2 -0.00 0.10 0.43 -0.51 4.01 4.02 1n8r11 GLY 76 HA3 -0.01 -0.00 0.36 -0.51 4.01 3.84 1n8r11 LYS 77 H -0.01 0.34 -0.34 -0.55 8.42 7.85 1n8r11 LYS 77 HA -0.01 0.10 0.49 -0.75 4.32 4.14 1n8r11 LYS 77 HB2 -0.01 0.15 0.04 -0.04 1.87 2.00 1n8r11 LYS 77 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 1n8r11 LYS 77 HG2 -0.03 0.03 -0.08 -0.04 1.46 1.34 1n8r11 LYS 77 HG3 -0.03 0.03 -0.16 -0.04 1.46 1.26 1n8r11 LYS 77 HD2 -0.02 -0.04 -0.15 -0.04 1.69 1.44 1n8r11 LYS 77 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.58 1n8r11 LYS 77 HE2 -0.04 0.04 -0.10 -0.04 2.99 2.84 1n8r11 LYS 77 HE3 -0.05 -0.07 -0.27 -0.04 2.99 2.57 1n8r11 ALA 78 H -0.00 0.26 -0.14 -0.55 8.40 7.97 1n8r11 ALA 78 HA -0.00 0.03 0.41 -0.75 4.34 4.02 1n8r11 ALA 78 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1n8r11 VAL 79 H -0.00 0.21 -0.57 -0.55 8.24 7.33 1n8r11 VAL 79 HA 0.00 -0.00 0.31 -0.75 4.13 3.68 1n8r11 VAL 79 HB 0.00 0.20 0.09 -0.04 2.12 2.37 1n8r11 VAL 79 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1n8r11 VAL 79 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 1n8r11 MET 80 H -0.00 0.22 -0.14 -0.55 8.47 8.00 1n8r11 MET 80 HA 0.00 0.01 0.33 -0.75 4.52 4.11 1n8r11 MET 80 HB2 -0.00 0.06 0.11 -0.04 2.15 2.28 1n8r11 MET 80 HB3 -0.00 -0.02 0.02 -0.04 2.03 1.99 1n8r11 MET 80 HG2 0.00 -0.02 0.07 -0.04 2.63 2.64 1n8r11 MET 80 HG3 -0.00 0.09 0.19 -0.04 2.56 2.79 1n8r11 MET 80 HE3 -0.01 0.01 0.03 -0.04 2.10 2.08 1n8r11 LYS 81 H -0.00 0.16 -0.34 -0.55 8.42 7.68 1n8r11 LYS 81 HA -0.00 0.00 0.36 -0.75 4.32 3.93 1n8r11 LYS 81 HB2 -0.00 -0.06 0.19 -0.04 1.87 1.97 1n8r11 LYS 81 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.76 1n8r11 LYS 81 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1n8r11 LYS 81 HG3 -0.00 0.13 0.07 -0.04 1.46 1.62 1n8r11 LYS 81 HD2 -0.00 0.00 0.07 -0.04 1.69 1.72 1n8r11 LYS 81 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1n8r11 LYS 81 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1n8r11 LYS 81 HE3 -0.00 0.06 -0.18 -0.04 2.99 2.83 1n8r11 ALA 82 H -0.00 0.21 0.00 -0.55 8.40 8.07 1n8r11 ALA 82 HA 0.00 -0.04 0.14 -0.75 4.34 3.69 1n8r11 ALA 82 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45