============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 10 0.840 -17.655 -77.780 0.920 -99.200 -91.000 HIS 19 0.900 -19.217 -81.652 2.498 -99.200 -91.000 HIS 22 0.900 -20.991 -75.688 9.042 -99.200 -91.000 TYR 27 0.840 -15.120 -65.258 15.554 -99.200 -91.000 PHE 35 1.000 -2.208 -63.706 22.521 -99.200 -91.000 TYR 42 0.840 4.135 -50.798 24.873 -99.200 -91.000 PHE 49 1.000 14.532 -43.880 17.051 -99.200 -91.000 PHE 57 1.000 -0.371 -50.176 16.690 -99.200 -91.000 HIS 58 0.900 -3.782 -50.610 14.286 -99.200 -91.000 HIS 89 0.900 -24.969 -52.883 9.952 -99.200 -91.000 PHE 90 1.000 -23.684 -60.345 10.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iZ1 VAL 1 HA 0.04 0.11 0.23 -0.75 4.13 3.76 1s1iZ1 VAL 1 HB -0.02 -0.09 0.11 -0.04 2.12 2.08 1s1iZ1 VAL 1 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.87 1s1iZ1 VAL 1 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 1s1iZ1 ASN 2 H -0.06 0.14 0.01 -0.55 8.53 8.08 1s1iZ1 ASN 2 HA -0.36 0.06 0.86 -0.75 4.76 4.57 1s1iZ1 ASN 2 HB2 -0.14 0.03 0.10 -0.04 2.88 2.83 1s1iZ1 ASN 2 HB3 -0.14 -0.08 0.05 -0.04 2.79 2.58 1s1iZ1 ASN 2 HD21 -0.04 0.01 0.06 -0.04 7.03 7.02 1s1iZ1 ASN 2 HD22 -0.06 0.00 0.06 -0.04 7.74 7.71 1s1iZ1 VAL 3 H -0.07 0.63 0.05 -0.55 8.24 8.30 1s1iZ1 VAL 3 HA 0.01 0.18 0.26 -0.75 4.13 3.82 1s1iZ1 VAL 3 HB 0.03 -0.05 0.10 -0.04 2.12 2.16 1s1iZ1 VAL 3 HG13 -0.00 0.00 -0.26 -0.04 0.97 0.67 1s1iZ1 VAL 3 HG23 0.04 0.01 -0.33 -0.04 0.95 0.63 1s1iZ1 PRO 4 HA 0.04 0.12 0.32 -0.51 4.44 4.41 1s1iZ1 PRO 4 HB2 0.04 0.03 -0.16 -0.04 2.28 2.15 1s1iZ1 PRO 4 HB3 0.04 0.05 0.02 -0.04 2.02 2.09 1s1iZ1 PRO 4 HG2 0.06 -0.04 0.04 -0.04 2.03 2.05 1s1iZ1 PRO 4 HG3 0.05 0.05 0.00 -0.04 2.03 2.09 1s1iZ1 PRO 4 HD2 0.14 0.12 0.54 -0.04 3.68 4.44 1s1iZ1 PRO 4 HD3 0.09 0.12 -0.24 -0.04 3.65 3.58 1s1iZ1 LYS 5 H 0.12 0.17 -0.27 -0.55 8.42 7.89 1s1iZ1 LYS 5 HA 0.08 -0.10 0.32 -0.75 4.32 3.87 1s1iZ1 LYS 5 HB2 0.03 0.10 0.09 -0.04 1.87 2.04 1s1iZ1 LYS 5 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 1s1iZ1 LYS 5 HG2 0.12 -0.00 -0.04 -0.04 1.46 1.50 1s1iZ1 LYS 5 HG3 0.08 -0.02 -0.20 -0.04 1.46 1.28 1s1iZ1 LYS 5 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1s1iZ1 LYS 5 HD3 -0.01 0.08 -0.08 -0.04 1.68 1.63 1s1iZ1 LYS 5 HE2 -0.06 0.02 -0.24 -0.04 2.99 2.66 1s1iZ1 LYS 5 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.89 1s1iZ1 THR 6 H 0.05 0.10 0.05 -0.55 8.28 7.93 1s1iZ1 THR 6 HA 0.03 0.24 0.92 -0.75 4.39 4.82 1s1iZ1 THR 6 HB 0.03 0.25 -0.62 -0.04 4.32 3.94 1s1iZ1 THR 6 HG23 0.04 -0.05 -0.48 -0.04 1.22 0.68 1s1iZ1 ARG 7 H 0.03 0.21 0.19 -0.55 8.46 8.33 1s1iZ1 ARG 7 HA 0.03 0.28 0.88 -0.75 4.34 4.78 1s1iZ1 ARG 7 HB2 0.03 -0.01 0.16 -0.04 1.90 2.03 1s1iZ1 ARG 7 HB3 0.03 0.01 0.13 -0.04 1.80 1.92 1s1iZ1 ARG 7 HG2 0.02 0.04 0.03 -0.04 1.67 1.72 1s1iZ1 ARG 7 HG3 0.02 -0.05 0.10 -0.04 1.67 1.70 1s1iZ1 ARG 7 HD2 0.02 -0.01 0.05 -0.04 3.22 3.25 1s1iZ1 ARG 7 HD3 0.02 0.00 0.03 -0.04 3.22 3.23 1s1iZ1 LYS 8 H 0.07 -0.07 0.21 -0.55 8.42 8.08 1s1iZ1 LYS 8 HA 0.06 0.23 0.83 -0.75 4.32 4.69 1s1iZ1 LYS 8 HB2 0.07 0.03 -0.25 -0.04 1.87 1.67 1s1iZ1 LYS 8 HB3 0.12 0.08 -0.06 -0.04 1.79 1.89 1s1iZ1 LYS 8 HG2 0.13 -0.53 0.17 -0.04 1.46 1.18 1s1iZ1 LYS 8 HG3 0.08 0.10 0.09 -0.04 1.46 1.69 1s1iZ1 LYS 8 HD2 0.04 0.02 0.00 -0.04 1.69 1.70 1s1iZ1 LYS 8 HD3 0.04 0.04 -0.07 -0.04 1.68 1.66 1s1iZ1 LYS 8 HE2 0.06 0.08 -0.04 -0.04 2.99 3.05 1s1iZ1 LYS 8 HE3 0.07 -0.09 0.03 -0.04 2.99 2.97 1s1iZ1 THR 9 H 0.13 -0.04 0.09 -0.55 8.28 7.91 1s1iZ1 THR 9 HA 0.09 0.39 0.77 -0.75 4.39 4.88 1s1iZ1 THR 9 HB 0.15 -0.00 -0.15 -0.04 4.32 4.28 1s1iZ1 THR 9 HG23 0.07 0.01 -0.41 -0.04 1.22 0.85 1s1iZ1 TYR 10 H 0.23 -0.04 0.13 -0.55 8.29 8.06 1s1iZ1 TYR 10 HA -0.24 0.00 0.23 -0.75 4.56 3.80 1s1iZ1 TYR 10 HB2 -0.08 -0.04 0.13 -0.04 3.06 3.03 1s1iZ1 TYR 10 HB3 -0.08 0.03 -0.11 -0.04 2.98 2.78 1s1iZ1 TYR 10 HD2 -0.15 -0.04 0.01 -0.04 7.15 6.93 1s1iZ1 TYR 10 HE2 -0.14 0.02 0.00 -0.04 6.85 6.69 1s1iZ1 CYS 11 H 0.02 0.27 0.22 -0.55 8.50 8.46 1s1iZ1 CYS 11 HA 0.02 0.13 0.70 -0.75 4.58 4.68 1s1iZ1 CYS 11 HB2 0.03 0.00 0.16 -0.04 2.97 3.13 1s1iZ1 CYS 11 HB3 0.02 -0.00 0.08 -0.04 2.97 3.03 1s1iZ1 LYS 12 H 0.05 0.22 -0.06 -0.55 8.42 8.08 1s1iZ1 LYS 12 HA 0.06 0.19 0.79 -0.75 4.32 4.61 1s1iZ1 LYS 12 HB2 0.14 -0.01 -0.11 -0.04 1.87 1.86 1s1iZ1 LYS 12 HB3 0.07 -0.01 0.14 -0.04 1.79 1.96 1s1iZ1 LYS 12 HG2 0.06 0.04 0.01 -0.04 1.46 1.53 1s1iZ1 LYS 12 HG3 0.08 -0.02 0.00 -0.04 1.46 1.48 1s1iZ1 LYS 12 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1s1iZ1 LYS 12 HD3 0.03 0.03 -0.39 -0.04 1.68 1.31 1s1iZ1 LYS 12 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1s1iZ1 LYS 12 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1s1iZ1 GLY 13 H 0.02 0.32 -0.09 -0.55 8.43 8.13 1s1iZ1 GLY 13 HA2 0.01 0.16 0.61 -0.51 4.01 4.28 1s1iZ1 GLY 13 HA3 0.01 -0.02 0.16 -0.51 4.01 3.65 1s1iZ1 LYS 14 H -0.00 0.13 0.06 -0.55 8.42 8.06 1s1iZ1 LYS 14 HA -0.00 0.07 0.31 -0.75 4.32 3.95 1s1iZ1 LYS 14 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 1s1iZ1 LYS 14 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 1s1iZ1 LYS 14 HG2 -0.01 0.03 0.03 -0.04 1.46 1.48 1s1iZ1 LYS 14 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.42 1s1iZ1 LYS 14 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1s1iZ1 LYS 14 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 1s1iZ1 LYS 14 HE2 -0.02 0.01 0.00 -0.04 2.99 2.95 1s1iZ1 LYS 14 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1s1iZ1 THR 15 H -0.00 0.10 -0.15 -0.55 8.28 7.68 1s1iZ1 THR 15 HA -0.00 0.31 1.26 -0.75 4.39 5.21 1s1iZ1 THR 15 HB -0.00 -0.05 0.09 -0.04 4.32 4.31 1s1iZ1 THR 15 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.16 1s1iZ1 CYS 16 H -0.01 0.25 0.10 -0.55 8.50 8.29 1s1iZ1 CYS 16 HA 0.00 0.17 0.82 -0.75 4.58 4.82 1s1iZ1 CYS 16 HB2 0.01 0.00 0.14 -0.04 2.97 3.08 1s1iZ1 CYS 16 HB3 0.01 -0.15 -0.30 -0.04 2.97 2.49 1s1iZ1 ARG 17 H -0.02 0.41 0.14 -0.55 8.46 8.44 1s1iZ1 ARG 17 HA -0.04 0.04 0.31 -0.75 4.34 3.89 1s1iZ1 ARG 17 HB2 -0.02 0.18 0.01 -0.04 1.90 2.03 1s1iZ1 ARG 17 HB3 -0.03 0.13 0.03 -0.04 1.80 1.89 1s1iZ1 ARG 17 HG2 -0.05 -0.33 0.21 -0.04 1.67 1.46 1s1iZ1 ARG 17 HG3 -0.03 0.04 0.15 -0.04 1.67 1.79 1s1iZ1 ARG 17 HD2 -0.03 0.03 0.04 -0.04 3.22 3.21 1s1iZ1 ARG 17 HD3 -0.03 -0.01 0.05 -0.04 3.22 3.19 1s1iZ1 LYS 18 H -0.08 0.09 0.13 -0.55 8.42 8.01 1s1iZ1 LYS 18 HA -0.27 0.04 0.52 -0.75 4.32 3.86 1s1iZ1 LYS 18 HB2 -0.09 0.03 0.00 -0.04 1.87 1.77 1s1iZ1 LYS 18 HB3 -0.17 0.04 0.10 -0.04 1.79 1.72 1s1iZ1 LYS 18 HG2 -0.08 -0.05 0.10 -0.04 1.46 1.39 1s1iZ1 LYS 18 HG3 -0.08 0.02 0.05 -0.04 1.46 1.41 1s1iZ1 LYS 18 HD2 -0.16 0.01 0.06 -0.04 1.69 1.56 1s1iZ1 LYS 18 HD3 -0.16 -0.01 0.01 -0.04 1.68 1.48 1s1iZ1 LYS 18 HE2 -0.08 0.00 0.01 -0.04 2.99 2.88 1s1iZ1 LYS 18 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.88 1s1iZ1 HIS 19 H -0.70 0.03 0.17 -0.55 8.41 7.37 1s1iZ1 HIS 19 HA -0.11 0.09 0.43 -0.75 4.63 4.28 1s1iZ1 HIS 19 HB2 -0.11 -0.04 0.01 -0.04 3.26 3.08 1s1iZ1 HIS 19 HB3 -0.16 -0.24 -0.67 -0.04 3.20 2.08 1s1iZ1 HIS 19 HD2 -0.18 0.00 0.01 -0.04 6.97 6.76 1s1iZ1 HIS 19 HE1 -0.32 0.04 0.04 -0.04 7.75 7.46 1s1iZ1 THR 20 H 0.03 0.30 0.27 -0.55 8.28 8.34 1s1iZ1 THR 20 HA 0.02 0.14 1.01 -0.75 4.39 4.81 1s1iZ1 THR 20 HB -0.01 0.01 -0.02 -0.04 4.32 4.25 1s1iZ1 THR 20 HG23 0.00 -0.05 0.18 -0.04 1.22 1.30 1s1iZ1 GLN 21 H 0.01 0.05 0.21 -0.55 8.47 8.19 1s1iZ1 GLN 21 HA 0.05 0.28 0.62 -0.75 4.36 4.56 1s1iZ1 GLN 21 HB2 0.02 -0.01 0.24 -0.04 2.15 2.36 1s1iZ1 GLN 21 HB3 0.02 0.00 0.17 -0.04 2.02 2.18 1s1iZ1 GLN 21 HG2 0.01 0.01 0.07 -0.04 2.40 2.44 1s1iZ1 GLN 21 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 1s1iZ1 GLN 21 HE21 0.00 -0.02 0.05 -0.04 6.97 6.96 1s1iZ1 GLN 21 HE22 0.00 0.00 0.02 -0.04 7.69 7.68 1s1iZ1 HIS 22 H 0.04 -0.11 0.35 -0.55 8.41 8.14 1s1iZ1 HIS 22 HA 0.02 -0.12 1.07 -0.75 4.63 4.85 1s1iZ1 HIS 22 HB2 0.04 0.00 -0.17 -0.04 3.26 3.09 1s1iZ1 HIS 22 HB3 0.03 0.07 -0.46 -0.04 3.20 2.79 1s1iZ1 HIS 22 HD2 0.04 -0.01 -0.07 -0.04 6.97 6.89 1s1iZ1 HIS 22 HE1 0.03 0.00 -0.33 -0.04 7.75 7.41 1s1iZ1 LYS 23 H -0.01 0.48 0.26 -0.55 8.42 8.60 1s1iZ1 LYS 23 HA 0.02 0.34 0.67 -0.75 4.32 4.60 1s1iZ1 LYS 23 HB2 0.02 -0.02 0.00 -0.04 1.87 1.83 1s1iZ1 LYS 23 HB3 0.04 0.01 0.16 -0.04 1.79 1.96 1s1iZ1 LYS 23 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 1s1iZ1 LYS 23 HG3 0.02 0.01 -0.44 -0.04 1.46 1.01 1s1iZ1 LYS 23 HD2 0.02 -0.03 -0.10 -0.04 1.69 1.54 1s1iZ1 LYS 23 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.60 1s1iZ1 LYS 23 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 1s1iZ1 LYS 23 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1s1iZ1 VAL 24 H 0.05 0.05 0.19 -0.55 8.24 7.99 1s1iZ1 VAL 24 HA 0.03 0.18 0.65 -0.75 4.13 4.24 1s1iZ1 VAL 24 HB 0.05 -0.03 0.10 -0.04 2.12 2.20 1s1iZ1 VAL 24 HG13 0.08 -0.02 0.04 -0.04 0.97 1.04 1s1iZ1 VAL 24 HG23 0.15 0.02 -0.08 -0.04 0.95 1.00 1s1iZ1 THR 25 H 0.01 -0.13 0.24 -0.55 8.28 7.84 1s1iZ1 THR 25 HA 0.05 0.31 0.99 -0.75 4.39 4.98 1s1iZ1 THR 25 HB 0.05 0.08 -0.20 -0.04 4.32 4.21 1s1iZ1 THR 25 HG23 0.16 0.02 0.06 -0.04 1.22 1.42 1s1iZ1 GLN 26 H -0.08 -0.11 0.30 -0.55 8.47 8.04 1s1iZ1 GLN 26 HA -0.28 -0.21 0.49 -0.75 4.36 3.61 1s1iZ1 GLN 26 HB2 -0.50 -0.02 0.00 -0.04 2.15 1.59 1s1iZ1 GLN 26 HB3 -0.09 0.28 0.22 -0.04 2.02 2.39 1s1iZ1 GLN 26 HG2 -0.12 0.06 0.06 -0.04 2.40 2.36 1s1iZ1 GLN 26 HG3 -0.17 0.00 0.07 -0.04 2.39 2.25 1s1iZ1 GLN 26 HE21 -0.18 0.00 0.11 -0.04 6.97 6.87 1s1iZ1 GLN 26 HE22 -0.22 0.05 -0.10 -0.04 7.69 7.38 1s1iZ1 TYR 27 H 0.14 -0.18 0.06 -0.55 8.29 7.76 1s1iZ1 TYR 27 HA -0.03 0.17 0.33 -0.75 4.56 4.27 1s1iZ1 TYR 27 HB2 -0.02 0.08 -0.06 -0.04 3.06 3.02 1s1iZ1 TYR 27 HB3 -0.03 -0.01 0.03 -0.04 2.98 2.93 1s1iZ1 TYR 27 HD2 -0.04 -0.24 0.02 -0.04 7.15 6.85 1s1iZ1 TYR 27 HE2 -0.03 0.10 -0.24 -0.04 6.85 6.64 1s1iZ1 LYS 28 H 0.02 0.29 0.21 -0.55 8.42 8.38 1s1iZ1 LYS 28 HA -0.11 0.15 0.90 -0.75 4.32 4.51 1s1iZ1 LYS 28 HB2 -0.11 0.03 -0.05 -0.04 1.87 1.70 1s1iZ1 LYS 28 HB3 -0.04 -0.00 0.17 -0.04 1.79 1.88 1s1iZ1 LYS 28 HG2 -0.05 -0.01 -0.02 -0.04 1.46 1.34 1s1iZ1 LYS 28 HG3 -0.03 -0.00 -0.19 -0.04 1.46 1.19 1s1iZ1 LYS 28 HD2 -0.11 -0.00 0.03 -0.04 1.69 1.56 1s1iZ1 LYS 28 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 1s1iZ1 LYS 28 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 1s1iZ1 LYS 28 HE3 -0.10 0.03 0.28 -0.04 2.99 3.16 1s1iZ1 ALA 29 H 0.02 0.39 0.17 -0.55 8.40 8.44 1s1iZ1 ALA 29 HA 0.01 0.08 0.32 -0.75 4.34 4.00 1s1iZ1 ALA 29 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 1s1iZ1 GLY 30 H 0.02 0.12 0.14 -0.55 8.43 8.16 1s1iZ1 GLY 30 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1s1iZ1 GLY 30 HA3 0.03 0.23 0.88 -0.51 4.01 4.64 1s1iZ1 LYS 31 H 0.01 0.07 0.15 -0.55 8.42 8.10 1s1iZ1 LYS 31 HA -0.01 0.10 0.55 -0.75 4.32 4.21 1s1iZ1 LYS 31 HB2 -0.02 -0.05 0.07 -0.04 1.87 1.84 1s1iZ1 LYS 31 HB3 -0.02 0.12 -0.03 -0.04 1.79 1.82 1s1iZ1 LYS 31 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.36 1s1iZ1 LYS 31 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1s1iZ1 LYS 31 HD2 -0.01 0.00 0.04 -0.04 1.69 1.69 1s1iZ1 LYS 31 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 1s1iZ1 LYS 31 HE2 -0.01 -0.15 0.12 -0.04 2.99 2.91 1s1iZ1 LYS 31 HE3 -0.01 0.00 0.05 -0.04 2.99 2.99 1s1iZ1 ALA 32 H -0.01 0.20 0.13 -0.55 8.40 8.18 1s1iZ1 ALA 32 HA -0.01 0.25 1.26 -0.75 4.34 5.09 1s1iZ1 ALA 32 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 1s1iZ1 SER 33 H -0.02 0.14 0.06 -0.55 8.46 8.10 1s1iZ1 SER 33 HA -0.04 -0.01 0.29 -0.75 4.49 3.98 1s1iZ1 SER 33 HB2 -0.03 0.18 -0.18 -0.04 3.95 3.87 1s1iZ1 SER 33 HB3 -0.04 -0.22 0.19 -0.04 3.93 3.81 1s1iZ1 LEU 34 H -0.05 0.10 0.16 -0.55 8.37 8.03 1s1iZ1 LEU 34 HA -0.07 -0.10 0.40 -0.75 4.35 3.83 1s1iZ1 LEU 34 HB2 -0.01 0.17 -0.17 -0.04 1.64 1.59 1s1iZ1 LEU 34 HB3 -0.02 0.03 0.20 -0.04 1.64 1.80 1s1iZ1 LEU 34 HG -0.06 -0.13 0.09 -0.04 1.64 1.50 1s1iZ1 LEU 34 HD13 -0.02 -0.01 0.09 -0.04 0.93 0.96 1s1iZ1 LEU 34 HD23 0.08 0.04 -0.01 -0.04 0.89 0.96 1s1iZ1 PHE 35 H -0.10 -0.32 0.07 -0.55 8.34 7.44 1s1iZ1 PHE 35 HA -0.02 0.16 0.58 -0.75 4.62 4.58 1s1iZ1 PHE 35 HB2 -0.01 0.20 -0.37 -0.04 3.15 2.93 1s1iZ1 PHE 35 HB3 -0.02 -0.10 -0.19 -0.04 3.06 2.71 1s1iZ1 PHE 35 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 1s1iZ1 PHE 35 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 1s1iZ1 PHE 35 HZ -0.01 0.05 -0.05 -0.04 7.32 7.27 1s1iZ1 ALA 36 H -0.08 -0.23 0.16 -0.55 8.40 7.70 1s1iZ1 ALA 36 HA -0.05 0.33 1.00 -0.75 4.34 4.86 1s1iZ1 ALA 36 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 1s1iZ1 GLN 37 H -0.04 0.18 0.15 -0.55 8.47 8.21 1s1iZ1 GLN 37 HA -0.06 -0.05 0.38 -0.75 4.36 3.88 1s1iZ1 GLN 37 HB2 -0.04 0.04 0.10 -0.04 2.15 2.22 1s1iZ1 GLN 37 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 1s1iZ1 GLN 37 HG2 -0.03 0.01 0.09 -0.04 2.40 2.42 1s1iZ1 GLN 37 HG3 -0.03 -0.01 0.15 -0.04 2.39 2.46 1s1iZ1 GLN 37 HE21 -0.02 0.03 0.02 -0.04 6.97 6.96 1s1iZ1 GLN 37 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 1s1iZ1 GLY 38 H -0.14 -0.18 0.08 -0.55 8.43 7.64 1s1iZ1 GLY 38 HA2 -0.18 0.12 0.36 -0.51 4.01 3.80 1s1iZ1 GLY 38 HA3 -0.17 0.21 0.62 -0.51 4.01 4.16 1s1iZ1 LYS 39 H -0.25 0.27 0.06 -0.55 8.42 7.95 1s1iZ1 LYS 39 HA -1.17 0.19 0.41 -0.75 4.32 2.99 1s1iZ1 LYS 39 HB2 0.02 0.08 0.07 -0.04 1.87 2.00 1s1iZ1 LYS 39 HB3 -0.11 -0.02 0.12 -0.04 1.79 1.74 1s1iZ1 LYS 39 HG2 -0.06 -0.02 -0.09 -0.04 1.46 1.25 1s1iZ1 LYS 39 HG3 -0.05 0.00 -0.38 -0.04 1.46 0.99 1s1iZ1 LYS 39 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.63 1s1iZ1 LYS 39 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1s1iZ1 LYS 39 HE2 -0.00 -0.06 -0.06 -0.04 2.99 2.82 1s1iZ1 LYS 39 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1s1iZ1 ARG 40 H -0.14 0.12 -0.15 -0.55 8.46 7.74 1s1iZ1 ARG 40 HA -0.04 0.16 0.34 -0.75 4.34 4.05 1s1iZ1 ARG 40 HB2 -0.03 0.07 -0.03 -0.04 1.90 1.88 1s1iZ1 ARG 40 HB3 -0.04 0.08 -0.02 -0.04 1.80 1.78 1s1iZ1 ARG 40 HG2 -0.08 -0.20 0.06 -0.04 1.67 1.41 1s1iZ1 ARG 40 HG3 -0.06 0.10 -0.09 -0.04 1.67 1.58 1s1iZ1 ARG 40 HD2 -0.02 0.09 -0.07 -0.04 3.22 3.17 1s1iZ1 ARG 40 HD3 -0.03 0.04 -0.16 -0.04 3.22 3.03 1s1iZ1 ARG 41 H -0.13 -0.31 -0.24 -0.55 8.46 7.22 1s1iZ1 ARG 41 HA -0.02 0.11 0.47 -0.75 4.34 4.14 1s1iZ1 ARG 41 HB2 -0.02 0.08 0.12 -0.04 1.90 2.04 1s1iZ1 ARG 41 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.69 1s1iZ1 ARG 41 HG2 -0.12 -0.13 0.04 -0.04 1.67 1.42 1s1iZ1 ARG 41 HG3 -0.03 0.13 -0.20 -0.04 1.67 1.53 1s1iZ1 ARG 41 HD2 -0.04 -0.11 -0.08 -0.04 3.22 2.94 1s1iZ1 ARG 41 HD3 -0.03 0.04 -0.09 -0.04 3.22 3.10 1s1iZ1 TYR 42 H -0.28 0.43 -0.31 -0.55 8.29 7.58 1s1iZ1 TYR 42 HA -0.00 0.55 1.52 -0.75 4.56 5.87 1s1iZ1 TYR 42 HB2 0.01 -0.04 0.13 -0.04 3.06 3.12 1s1iZ1 TYR 42 HB3 0.01 -0.03 0.05 -0.04 2.98 2.96 1s1iZ1 TYR 42 HD2 0.02 0.04 -0.11 -0.04 7.15 7.06 1s1iZ1 TYR 42 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 1s1iZ1 ASP 43 H 0.05 0.29 -0.50 -0.55 8.40 7.68 1s1iZ1 ASP 43 HA 0.10 0.04 0.57 -0.75 4.63 4.60 1s1iZ1 ASP 43 HB2 0.03 0.14 0.21 -0.04 2.71 3.04 1s1iZ1 ASP 43 HB3 0.03 -0.10 -0.03 -0.04 2.70 2.56 1s1iZ1 ARG 44 H 0.04 0.21 -0.16 -0.55 8.46 8.01 1s1iZ1 ARG 44 HA 0.03 0.20 0.84 -0.75 4.34 4.66 1s1iZ1 ARG 44 HB2 0.02 0.03 -0.14 -0.04 1.90 1.76 1s1iZ1 ARG 44 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 1s1iZ1 ARG 44 HG2 0.01 -0.16 0.13 -0.04 1.67 1.61 1s1iZ1 ARG 44 HG3 0.01 0.02 -0.00 -0.04 1.67 1.65 1s1iZ1 ARG 44 HD2 0.00 -0.09 -0.05 -0.04 3.22 3.04 1s1iZ1 ARG 44 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 1s1iZ1 LYS 45 H 0.01 0.11 0.10 -0.55 8.42 8.09 1s1iZ1 LYS 45 HA 0.00 -0.03 0.33 -0.75 4.32 3.87 1s1iZ1 LYS 45 HB2 -0.01 -0.05 -0.00 -0.04 1.87 1.77 1s1iZ1 LYS 45 HB3 0.00 0.36 0.38 -0.04 1.79 2.49 1s1iZ1 LYS 45 HG2 -0.03 -0.06 0.16 -0.04 1.46 1.49 1s1iZ1 LYS 45 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 1s1iZ1 LYS 45 HD2 -0.03 0.05 0.05 -0.04 1.69 1.71 1s1iZ1 LYS 45 HD3 -0.06 -0.10 0.06 -0.04 1.68 1.55 1s1iZ1 LYS 45 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 1s1iZ1 LYS 45 HE3 -0.06 -0.04 0.03 -0.04 2.99 2.89 1s1iZ1 GLN 46 H 0.02 0.17 -0.06 -0.55 8.47 8.05 1s1iZ1 GLN 46 HA 0.02 0.15 0.87 -0.75 4.36 4.65 1s1iZ1 GLN 46 HB2 0.04 0.18 -0.18 -0.04 2.15 2.14 1s1iZ1 GLN 46 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1s1iZ1 GLN 46 HG2 0.01 -0.00 -0.29 -0.04 2.40 2.07 1s1iZ1 GLN 46 HG3 -0.00 -0.03 -0.06 -0.04 2.39 2.27 1s1iZ1 GLN 46 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1s1iZ1 GLN 46 HE22 -0.05 0.06 -0.03 -0.04 7.69 7.64 1s1iZ1 SER 47 H 0.02 -0.08 0.01 -0.55 8.46 7.87 1s1iZ1 SER 47 HA 0.02 0.31 1.02 -0.75 4.49 5.09 1s1iZ1 SER 47 HB2 0.03 0.07 0.03 -0.04 3.95 4.04 1s1iZ1 SER 47 HB3 0.02 0.00 -0.09 -0.04 3.93 3.82 1s1iZ1 GLY 48 H 0.07 -0.06 0.15 -0.55 8.43 8.04 1s1iZ1 GLY 48 HA2 0.08 0.26 0.71 -0.51 4.01 4.55 1s1iZ1 GLY 48 HA3 0.11 0.08 0.32 -0.51 4.01 4.01 1s1iZ1 PHE 49 H 0.07 -0.30 0.26 -0.55 8.34 7.81 1s1iZ1 PHE 49 HA 0.01 0.04 0.15 -0.75 4.62 4.07 1s1iZ1 PHE 49 HB2 0.00 -0.05 0.22 -0.04 3.15 3.29 1s1iZ1 PHE 49 HB3 0.00 0.40 0.61 -0.04 3.06 4.03 1s1iZ1 PHE 49 HD2 0.00 -0.02 -0.12 -0.04 7.28 7.11 1s1iZ1 PHE 49 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1s1iZ1 PHE 49 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1s1iZ1 GLY 50 H -0.08 -0.23 0.21 -0.55 8.43 7.79 1s1iZ1 GLY 50 HA2 -0.49 0.08 0.28 -0.51 4.01 3.37 1s1iZ1 GLY 50 HA3 -0.16 0.05 0.39 -0.51 4.01 3.77 1s1iZ1 GLY 51 H -0.19 0.05 0.22 -0.55 8.43 7.96 1s1iZ1 GLY 51 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 1s1iZ1 GLY 51 HA3 -0.04 0.07 0.41 -0.51 4.01 3.94 1s1iZ1 GLN 52 H -0.00 0.13 0.03 -0.55 8.47 8.09 1s1iZ1 GLN 52 HA 0.02 0.25 1.02 -0.75 4.36 4.90 1s1iZ1 GLN 52 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 1s1iZ1 GLN 52 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 1s1iZ1 GLN 52 HG2 0.01 0.07 -0.09 -0.04 2.40 2.35 1s1iZ1 GLN 52 HG3 -0.01 -0.09 -0.08 -0.04 2.39 2.17 1s1iZ1 GLN 52 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1s1iZ1 GLN 52 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 1s1iZ1 THR 53 H 0.03 0.40 -0.46 -0.55 8.28 7.70 1s1iZ1 THR 53 HA 0.09 0.04 0.40 -0.75 4.39 4.16 1s1iZ1 THR 53 HB 0.07 -0.01 -0.03 -0.04 4.32 4.30 1s1iZ1 THR 53 HG23 0.08 0.09 0.00 -0.04 1.22 1.35 1s1iZ1 LYS 54 H 0.09 0.06 -0.11 -0.55 8.42 7.91 1s1iZ1 LYS 54 HA 0.04 0.03 0.19 -0.75 4.32 3.83 1s1iZ1 LYS 54 HB2 0.12 0.02 0.07 -0.04 1.87 2.04 1s1iZ1 LYS 54 HB3 0.05 -0.03 -0.07 -0.04 1.79 1.70 1s1iZ1 LYS 54 HG2 0.13 -0.07 0.00 -0.04 1.46 1.48 1s1iZ1 LYS 54 HG3 0.09 0.01 0.02 -0.04 1.46 1.55 1s1iZ1 LYS 54 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 1s1iZ1 LYS 54 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 1s1iZ1 LYS 54 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1s1iZ1 LYS 54 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1s1iZ1 PRO 55 HA 0.01 0.01 0.51 -0.51 4.44 4.45 1s1iZ1 PRO 55 HB2 -0.00 0.07 -0.03 -0.04 2.28 2.27 1s1iZ1 PRO 55 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 1s1iZ1 PRO 55 HG2 0.04 -0.00 0.03 -0.04 2.03 2.06 1s1iZ1 PRO 55 HG3 0.04 0.02 -0.01 -0.04 2.03 2.04 1s1iZ1 PRO 55 HD2 0.06 -0.08 -0.16 -0.04 3.68 3.46 1s1iZ1 PRO 55 HD3 0.08 0.07 -0.01 -0.04 3.65 3.76 1s1iZ1 VAL 56 H -0.02 0.01 0.16 -0.55 8.24 7.84 1s1iZ1 VAL 56 HA -0.03 0.12 0.47 -0.75 4.13 3.93 1s1iZ1 VAL 56 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 1s1iZ1 VAL 56 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.76 1s1iZ1 VAL 56 HG23 -0.04 0.05 0.01 -0.04 0.95 0.92 1s1iZ1 PHE 57 H 0.08 0.16 0.18 -0.55 8.34 8.21 1s1iZ1 PHE 57 HA -0.03 0.20 1.03 -0.75 4.62 5.06 1s1iZ1 PHE 57 HB2 0.06 -0.17 0.14 -0.04 3.15 3.15 1s1iZ1 PHE 57 HB3 0.04 0.19 -0.05 -0.04 3.06 3.21 1s1iZ1 PHE 57 HD2 0.21 0.01 -0.05 -0.04 7.28 7.41 1s1iZ1 PHE 57 HE2 0.24 -0.01 -0.08 -0.04 7.38 7.50 1s1iZ1 PHE 57 HZ 0.09 0.12 0.07 -0.04 7.32 7.56 1s1iZ1 HIS 58 H -0.02 0.11 0.16 -0.55 8.41 8.11 1s1iZ1 HIS 58 HA -0.03 -0.04 0.32 -0.75 4.63 4.13 1s1iZ1 HIS 58 HB2 -0.03 -0.02 0.18 -0.04 3.26 3.35 1s1iZ1 HIS 58 HB3 -0.14 -0.10 -0.01 -0.04 3.20 2.91 1s1iZ1 HIS 58 HD2 0.03 -0.05 0.06 -0.04 6.97 6.96 1s1iZ1 HIS 58 HE1 0.19 -0.08 -0.01 -0.04 7.75 7.82 1s1iZ1 LYS 59 H -0.07 -0.05 -0.36 -0.55 8.42 7.38 1s1iZ1 LYS 59 HA -0.05 -0.05 0.23 -0.75 4.32 3.69 1s1iZ1 LYS 59 HB2 0.03 0.22 -0.14 -0.04 1.87 1.94 1s1iZ1 LYS 59 HB3 -0.00 0.03 0.14 -0.04 1.79 1.91 1s1iZ1 LYS 59 HG2 0.01 0.01 -0.04 -0.04 1.46 1.39 1s1iZ1 LYS 59 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1s1iZ1 LYS 59 HD2 0.03 0.01 -0.36 -0.04 1.69 1.33 1s1iZ1 LYS 59 HD3 0.01 0.01 -0.07 -0.04 1.68 1.58 1s1iZ1 LYS 59 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 1s1iZ1 LYS 59 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.87 1s1iZ1 LYS 60 H -0.03 0.01 0.11 -0.55 8.42 7.95 1s1iZ1 LYS 60 HA -0.06 0.15 0.66 -0.75 4.32 4.31 1s1iZ1 LYS 60 HB2 -0.01 0.07 0.09 -0.04 1.87 1.99 1s1iZ1 LYS 60 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 1s1iZ1 LYS 60 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1s1iZ1 LYS 60 HG3 -0.01 -0.09 0.06 -0.04 1.46 1.38 1s1iZ1 LYS 60 HD2 0.00 -0.08 -0.19 -0.04 1.69 1.38 1s1iZ1 LYS 60 HD3 0.01 0.05 -1.07 -0.04 1.68 0.62 1s1iZ1 LYS 60 HE2 0.01 0.19 -0.11 -0.04 2.99 3.04 1s1iZ1 LYS 60 HE3 0.00 -0.07 -0.08 -0.04 2.99 2.80 1s1iZ1 ALA 61 H 0.02 0.12 0.18 -0.55 8.40 8.18 1s1iZ1 ALA 61 HA 0.05 0.16 0.84 -0.75 4.34 4.63 1s1iZ1 ALA 61 HB3 0.07 0.03 0.08 -0.04 1.41 1.54 1s1iZ1 LYS 62 H 0.02 0.15 0.11 -0.55 8.42 8.15 1s1iZ1 LYS 62 HA 0.02 0.21 0.90 -0.75 4.32 4.70 1s1iZ1 LYS 62 HB2 0.01 -0.17 0.19 -0.04 1.87 1.86 1s1iZ1 LYS 62 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 1s1iZ1 LYS 62 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 1s1iZ1 LYS 62 HG3 0.02 0.08 -0.00 -0.04 1.46 1.51 1s1iZ1 LYS 62 HD2 0.01 -0.01 -0.19 -0.04 1.69 1.46 1s1iZ1 LYS 62 HD3 0.01 0.09 -0.26 -0.04 1.68 1.48 1s1iZ1 LYS 62 HE2 0.01 0.07 0.01 -0.04 2.99 3.03 1s1iZ1 LYS 62 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1s1iZ1 THR 63 H 0.01 0.05 0.14 -0.55 8.28 7.93 1s1iZ1 THR 63 HA 0.02 0.10 0.39 -0.75 4.39 4.14 1s1iZ1 THR 63 HB 0.02 0.04 0.05 -0.04 4.32 4.38 1s1iZ1 THR 63 HG23 0.01 -0.00 0.08 -0.04 1.22 1.27 1s1iZ1 THR 64 H 0.02 -0.09 -0.09 -0.55 8.28 7.56 1s1iZ1 THR 64 HA 0.02 0.27 0.43 -0.75 4.39 4.36 1s1iZ1 THR 64 HB 0.01 -0.06 -0.06 -0.04 4.32 4.18 1s1iZ1 THR 64 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 1s1iZ1 LYS 65 H 0.00 0.22 0.04 -0.55 8.42 8.13 1s1iZ1 LYS 65 HA 0.00 0.05 0.39 -0.75 4.32 4.00 1s1iZ1 LYS 65 HB2 -0.01 -0.05 0.16 -0.04 1.87 1.92 1s1iZ1 LYS 65 HB3 0.00 0.18 -0.07 -0.04 1.79 1.86 1s1iZ1 LYS 65 HG2 -0.03 0.07 0.04 -0.04 1.46 1.49 1s1iZ1 LYS 65 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.35 1s1iZ1 LYS 65 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 1s1iZ1 LYS 65 HD3 0.00 0.01 -0.34 -0.04 1.68 1.31 1s1iZ1 LYS 65 HE2 0.01 0.19 0.06 -0.04 2.99 3.21 1s1iZ1 LYS 65 HE3 0.00 -0.29 0.09 -0.04 2.99 2.75 1s1iZ1 LYS 66 H -0.00 -0.06 0.05 -0.55 8.42 7.85 1s1iZ1 LYS 66 HA -0.01 -0.06 -0.14 -0.75 4.32 3.35 1s1iZ1 LYS 66 HB2 -0.03 0.23 -0.08 -0.04 1.87 1.95 1s1iZ1 LYS 66 HB3 -0.02 -0.09 0.15 -0.04 1.79 1.79 1s1iZ1 LYS 66 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.36 1s1iZ1 LYS 66 HG3 -0.00 -0.05 -0.12 -0.04 1.46 1.24 1s1iZ1 LYS 66 HD2 -0.01 0.19 -0.49 -0.04 1.69 1.34 1s1iZ1 LYS 66 HD3 0.00 0.03 -0.14 -0.04 1.68 1.53 1s1iZ1 LYS 66 HE2 0.00 -0.31 -0.11 -0.04 2.99 2.53 1s1iZ1 LYS 66 HE3 0.01 0.14 -0.11 -0.04 2.99 2.99 1s1iZ1 VAL 67 H -0.03 0.06 0.28 -0.55 8.24 8.00 1s1iZ1 VAL 67 HA -0.09 0.18 0.80 -0.75 4.13 4.26 1s1iZ1 VAL 67 HB -0.04 -0.13 0.16 -0.04 2.12 2.07 1s1iZ1 VAL 67 HG13 -0.16 0.01 -0.02 -0.04 0.97 0.77 1s1iZ1 VAL 67 HG23 0.00 0.20 -0.03 -0.04 0.95 1.07 1s1iZ1 VAL 68 H -0.22 0.07 0.10 -0.55 8.24 7.64 1s1iZ1 VAL 68 HA -0.12 0.24 0.95 -0.75 4.13 4.44 1s1iZ1 VAL 68 HB -0.28 0.10 0.01 -0.04 2.12 1.91 1s1iZ1 VAL 68 HG13 -0.35 -0.16 0.12 -0.04 0.97 0.55 1s1iZ1 VAL 68 HG23 -0.88 0.02 -0.05 -0.04 0.95 0.00 1s1iZ1 LEU 69 H -0.33 0.11 0.19 -0.55 8.37 7.79 1s1iZ1 LEU 69 HA -0.02 -0.30 0.67 -0.75 4.35 3.94 1s1iZ1 LEU 69 HB2 -0.12 -0.27 0.22 -0.04 1.64 1.42 1s1iZ1 LEU 69 HB3 -0.35 0.07 0.13 -0.04 1.64 1.46 1s1iZ1 LEU 69 HG -0.02 0.04 0.01 -0.04 1.64 1.63 1s1iZ1 LEU 69 HD13 -0.08 0.01 0.04 -0.04 0.93 0.86 1s1iZ1 LEU 69 HD23 -0.07 0.17 -0.21 -0.04 0.89 0.75 1s1iZ1 ARG 70 H 0.60 -0.07 0.18 -0.55 8.46 8.62 1s1iZ1 ARG 70 HA 0.09 0.22 0.74 -0.75 4.34 4.63 1s1iZ1 ARG 70 HB2 -0.13 0.07 -0.17 -0.04 1.90 1.63 1s1iZ1 ARG 70 HB3 -0.49 0.03 -0.00 -0.04 1.80 1.29 1s1iZ1 ARG 70 HG2 0.09 -0.17 0.07 -0.04 1.67 1.62 1s1iZ1 ARG 70 HG3 -0.01 0.00 -0.25 -0.04 1.67 1.37 1s1iZ1 ARG 70 HD2 -0.49 0.03 -0.06 -0.04 3.22 2.65 1s1iZ1 ARG 70 HD3 -0.11 0.03 -0.08 -0.04 3.22 3.02 1s1iZ1 LEU 71 H 0.01 0.38 0.12 -0.55 8.37 8.33 1s1iZ1 LEU 71 HA 0.02 0.39 1.12 -0.75 4.35 5.12 1s1iZ1 LEU 71 HB2 -0.01 0.01 0.18 -0.04 1.64 1.79 1s1iZ1 LEU 71 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.48 1s1iZ1 LEU 71 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1s1iZ1 LEU 71 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.73 1s1iZ1 LEU 71 HD23 0.02 -0.06 -0.16 -0.04 0.89 0.65 1s1iZ1 GLU 72 H 0.02 0.34 0.03 -0.55 8.60 8.44 1s1iZ1 GLU 72 HA 0.04 0.05 0.26 -0.75 4.29 3.89 1s1iZ1 GLU 72 HB2 0.01 0.03 -0.33 -0.04 2.09 1.76 1s1iZ1 GLU 72 HB3 -0.00 -0.01 -0.17 -0.04 1.99 1.76 1s1iZ1 GLU 72 HG2 0.02 0.06 -0.05 -0.04 2.34 2.33 1s1iZ1 GLU 72 HG3 0.02 -0.07 -0.20 -0.04 2.34 2.05 1s1iZ1 CYS 73 H 0.10 0.20 0.00 -0.55 8.50 8.26 1s1iZ1 CYS 73 HA 0.06 0.13 0.44 -0.75 4.58 4.45 1s1iZ1 CYS 73 HB2 -0.00 0.10 -0.14 -0.04 2.97 2.88 1s1iZ1 CYS 73 HB3 0.07 0.07 0.04 -0.04 2.97 3.10 1s1iZ1 VAL 74 H -0.01 0.39 0.46 -0.55 8.24 8.53 1s1iZ1 VAL 74 HA 0.01 -0.03 0.41 -0.75 4.13 3.76 1s1iZ1 VAL 74 HB 0.01 -0.01 -0.01 -0.04 2.12 2.06 1s1iZ1 VAL 74 HG13 0.00 0.07 -0.02 -0.04 0.97 0.98 1s1iZ1 VAL 74 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.80 1s1iZ1 LYS 75 H 0.00 0.19 0.01 -0.55 8.42 8.08 1s1iZ1 LYS 75 HA -0.00 0.03 0.31 -0.75 4.32 3.90 1s1iZ1 LYS 75 HB2 -0.00 0.40 0.39 -0.04 1.87 2.61 1s1iZ1 LYS 75 HB3 -0.00 -0.34 -0.06 -0.04 1.79 1.35 1s1iZ1 LYS 75 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.38 1s1iZ1 LYS 75 HG3 -0.01 0.01 -0.17 -0.04 1.46 1.25 1s1iZ1 LYS 75 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1s1iZ1 LYS 75 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 1s1iZ1 LYS 75 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1s1iZ1 LYS 75 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1s1iZ1 CYS 76 H -0.00 0.20 -0.00 -0.55 8.50 8.15 1s1iZ1 CYS 76 HA -0.00 0.11 0.53 -0.75 4.58 4.46 1s1iZ1 CYS 76 HB2 -0.00 0.04 0.01 -0.04 2.97 2.97 1s1iZ1 CYS 76 HB3 0.00 0.01 0.06 -0.04 2.97 3.00 1s1iZ1 LYS 77 H 0.01 0.50 -0.03 -0.55 8.42 8.35 1s1iZ1 LYS 77 HA 0.01 0.05 0.13 -0.75 4.32 3.76 1s1iZ1 LYS 77 HB2 -0.00 0.32 -0.14 -0.04 1.87 2.01 1s1iZ1 LYS 77 HB3 -0.00 -0.06 0.19 -0.04 1.79 1.88 1s1iZ1 LYS 77 HG2 0.00 0.01 -0.06 -0.04 1.46 1.36 1s1iZ1 LYS 77 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.33 1s1iZ1 LYS 77 HD2 0.00 -0.89 -0.12 -0.04 1.69 0.64 1s1iZ1 LYS 77 HD3 0.00 0.38 -0.32 -0.04 1.68 1.70 1s1iZ1 LYS 77 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 1s1iZ1 LYS 77 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1s1iZ1 THR 78 H 0.01 0.12 -0.27 -0.55 8.28 7.59 1s1iZ1 THR 78 HA -0.02 0.26 1.10 -0.75 4.39 4.98 1s1iZ1 THR 78 HB -0.01 0.10 -0.10 -0.04 4.32 4.27 1s1iZ1 THR 78 HG23 -0.00 -0.04 -0.04 -0.04 1.22 1.10 1s1iZ1 ARG 79 H -0.03 0.25 0.12 -0.55 8.46 8.25 1s1iZ1 ARG 79 HA 0.00 0.21 0.82 -0.75 4.34 4.62 1s1iZ1 ARG 79 HB2 0.01 -0.16 -0.38 -0.04 1.90 1.33 1s1iZ1 ARG 79 HB3 0.01 0.10 0.12 -0.04 1.80 1.99 1s1iZ1 ARG 79 HG2 0.05 0.61 0.24 -0.04 1.67 2.53 1s1iZ1 ARG 79 HG3 0.11 -0.60 0.30 -0.04 1.67 1.45 1s1iZ1 ARG 79 HD2 0.12 -0.05 0.14 -0.04 3.22 3.39 1s1iZ1 ARG 79 HD3 0.10 0.36 0.20 -0.04 3.22 3.84 1s1iZ1 ALA 80 H -0.00 0.27 0.20 -0.55 8.40 8.32 1s1iZ1 ALA 80 HA -0.04 0.20 1.02 -0.75 4.34 4.77 1s1iZ1 ALA 80 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1s1iZ1 GLN 81 H -0.01 0.12 0.20 -0.55 8.47 8.23 1s1iZ1 GLN 81 HA 0.02 0.10 0.78 -0.75 4.36 4.51 1s1iZ1 GLN 81 HB2 0.05 0.19 0.13 -0.04 2.15 2.48 1s1iZ1 GLN 81 HB3 0.04 -0.06 0.08 -0.04 2.02 2.03 1s1iZ1 GLN 81 HG2 0.01 0.02 -0.19 -0.04 2.40 2.20 1s1iZ1 GLN 81 HG3 0.03 0.02 -0.02 -0.04 2.39 2.38 1s1iZ1 GLN 81 HE21 0.00 0.06 0.03 -0.04 6.97 7.01 1s1iZ1 GLN 81 HE22 -0.00 -0.02 0.09 -0.04 7.69 7.72 1s1iZ1 LEU 82 H 0.02 0.26 0.22 -0.55 8.37 8.32 1s1iZ1 LEU 82 HA -0.00 0.15 0.87 -0.75 4.35 4.62 1s1iZ1 LEU 82 HB2 -0.01 -0.13 0.21 -0.04 1.64 1.66 1s1iZ1 LEU 82 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.62 1s1iZ1 LEU 82 HG -0.00 0.48 -0.12 -0.04 1.64 1.96 1s1iZ1 LEU 82 HD13 -0.00 -0.04 0.01 -0.04 0.93 0.86 1s1iZ1 LEU 82 HD23 0.01 -0.04 0.12 -0.04 0.89 0.94 1s1iZ1 THR 83 H -0.01 0.06 0.14 -0.55 8.28 7.92 1s1iZ1 THR 83 HA -0.00 0.07 0.44 -0.75 4.39 4.14 1s1iZ1 THR 83 HB -0.01 0.05 0.09 -0.04 4.32 4.42 1s1iZ1 THR 83 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.23 1s1iZ1 LEU 84 H -0.00 0.14 0.24 -0.55 8.37 8.19 1s1iZ1 LEU 84 HA -0.01 0.20 0.88 -0.75 4.35 4.67 1s1iZ1 LEU 84 HB2 -0.01 -0.09 0.16 -0.04 1.64 1.65 1s1iZ1 LEU 84 HB3 -0.02 -0.25 0.33 -0.04 1.64 1.65 1s1iZ1 LEU 84 HG -0.00 -0.12 0.08 -0.04 1.64 1.57 1s1iZ1 LEU 84 HD13 -0.02 0.03 0.12 -0.04 0.93 1.03 1s1iZ1 LEU 84 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.65 1s1iZ1 LYS 85 H -0.01 0.21 0.17 -0.55 8.42 8.24 1s1iZ1 LYS 85 HA 0.00 0.21 0.93 -0.75 4.32 4.71 1s1iZ1 LYS 85 HB2 0.01 0.02 -0.01 -0.04 1.87 1.84 1s1iZ1 LYS 85 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 1s1iZ1 LYS 85 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 1s1iZ1 LYS 85 HG3 0.02 -0.04 -0.41 -0.04 1.46 0.99 1s1iZ1 LYS 85 HD2 0.05 0.05 -0.12 -0.04 1.69 1.62 1s1iZ1 LYS 85 HD3 0.02 0.02 -0.15 -0.04 1.68 1.53 1s1iZ1 LYS 85 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1s1iZ1 LYS 85 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 1s1iZ1 ARG 86 H 0.01 0.20 0.08 -0.55 8.46 8.19 1s1iZ1 ARG 86 HA 0.00 0.01 0.65 -0.75 4.34 4.24 1s1iZ1 ARG 86 HB2 0.01 0.04 0.19 -0.04 1.90 2.10 1s1iZ1 ARG 86 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 1s1iZ1 ARG 86 HG2 0.00 0.03 0.07 -0.04 1.67 1.73 1s1iZ1 ARG 86 HG3 0.01 0.05 0.01 -0.04 1.67 1.70 1s1iZ1 ARG 86 HD2 0.00 0.04 -0.06 -0.04 3.22 3.17 1s1iZ1 ARG 86 HD3 -0.00 -0.05 -0.09 -0.04 3.22 3.03 1s1iZ1 CYS 87 H 0.01 0.44 -0.01 -0.55 8.50 8.39 1s1iZ1 CYS 87 HA 0.04 0.14 0.72 -0.75 4.58 4.72 1s1iZ1 CYS 87 HB2 0.09 0.09 -0.02 -0.04 2.97 3.09 1s1iZ1 CYS 87 HB3 0.06 -0.02 -0.10 -0.04 2.97 2.88 1s1iZ1 LYS 88 H 0.05 0.15 0.15 -0.55 8.42 8.22 1s1iZ1 LYS 88 HA 0.05 0.05 0.39 -0.75 4.32 4.05 1s1iZ1 LYS 88 HB2 0.05 0.02 0.04 -0.04 1.87 1.94 1s1iZ1 LYS 88 HB3 0.04 -0.02 0.11 -0.04 1.79 1.88 1s1iZ1 LYS 88 HG2 0.04 -0.00 0.04 -0.04 1.46 1.49 1s1iZ1 LYS 88 HG3 0.06 -0.06 0.15 -0.04 1.46 1.58 1s1iZ1 LYS 88 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.67 1s1iZ1 LYS 88 HD3 0.17 0.14 -0.57 -0.04 1.68 1.37 1s1iZ1 LYS 88 HE2 0.02 -0.00 -0.11 -0.04 2.99 2.86 1s1iZ1 LYS 88 HE3 0.04 0.00 -0.08 -0.04 2.99 2.91 1s1iZ1 HIS 89 H 0.12 0.20 -0.01 -0.55 8.41 8.18 1s1iZ1 HIS 89 HA 0.05 0.24 0.77 -0.75 4.63 4.94 1s1iZ1 HIS 89 HB2 0.01 0.03 -0.24 -0.04 3.26 3.03 1s1iZ1 HIS 89 HB3 0.00 -0.07 -0.12 -0.04 3.20 2.96 1s1iZ1 HIS 89 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 1s1iZ1 HIS 89 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.61 1s1iZ1 PHE 90 H -0.57 0.27 0.13 -0.55 8.34 7.61 1s1iZ1 PHE 90 HA -0.00 0.32 1.00 -0.75 4.62 5.19 1s1iZ1 PHE 90 HB2 -0.09 -0.01 -0.01 -0.04 3.15 3.00 1s1iZ1 PHE 90 HB3 -0.16 -0.02 0.09 -0.04 3.06 2.93 1s1iZ1 PHE 90 HD2 -0.04 0.00 -0.05 -0.04 7.28 7.15 1s1iZ1 PHE 90 HE2 -0.00 0.11 0.04 -0.04 7.38 7.48 1s1iZ1 PHE 90 HZ 0.00 -0.13 -0.06 -0.04 7.32 7.09 1s1iZ1 GLU 91 H -0.86 0.26 -0.05 -0.55 8.60 7.40 1s1iZ1 GLU 91 HA -0.11 0.22 0.53 -0.75 4.29 4.18 1s1iZ1 GLU 91 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 1s1iZ1 GLU 91 HB3 0.17 0.08 -0.20 -0.04 1.99 2.00 1s1iZ1 GLU 91 HG2 -0.17 -0.02 -0.04 -0.04 2.34 2.07 1s1iZ1 GLU 91 HG3 -0.06 0.02 -0.07 -0.04 2.34 2.18