============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 15.828 36.516 3.032 -99.200 -91.000 HIS 13 0.900 15.397 24.581 5.108 -99.200 -91.000 TYR 26 0.840 10.913 41.476 3.458 -99.200 -91.000 PHE 30 1.000 8.931 48.970 -2.519 -99.200 -91.000 HIS 31 0.900 5.255 55.813 -0.633 -99.200 -91.000 HIS 34 0.900 5.691 50.678 -11.752 -99.200 -91.000 PHE 56 1.000 0.391 49.659 3.631 -99.200 -91.000 TRP 60 1.040 1.807 55.979 6.435 -99.200 -91.000 TRP6 60 1.020 -0.135 54.671 6.585 -99.200 -91.000 PHE 62 1.000 3.579 50.791 -0.850 -99.200 -91.000 TYR 63 0.840 9.102 46.880 5.168 -99.200 -91.000 HIS 67 0.900 8.051 32.598 -2.153 -99.200 -91.000 PHE 70 1.000 18.335 28.238 -4.154 -99.200 -91.000 TYR 78 0.840 20.539 30.506 -7.886 -99.200 -91.000 HIS 84 0.900 11.283 52.926 -5.917 -99.200 -91.000 TYR 94 0.840 25.704 40.638 -8.161 -99.200 -91.000 TRP 95 1.040 22.172 33.172 -1.628 -99.200 -91.000 TRP6 95 1.020 22.603 30.936 -2.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7tB1 ILE 1 HA 0.00 -0.09 0.18 -0.75 4.18 3.52 1s7tB1 ILE 1 HB -0.01 0.03 -0.11 -0.04 1.89 1.76 1s7tB1 ILE 1 HG12 -0.30 -0.03 -0.02 -0.04 1.49 1.10 1s7tB1 ILE 1 HG13 -0.13 -0.02 -0.27 -0.04 1.21 0.75 1s7tB1 ILE 1 HG23 -0.04 -0.01 0.00 -0.04 0.93 0.84 1s7tB1 ILE 1 HD13 -0.26 0.00 -0.13 -0.04 0.88 0.45 1s7tB1 GLN 2 H 0.05 0.13 0.10 -0.55 8.47 8.20 1s7tB1 GLN 2 HA 0.15 0.32 0.77 -0.75 4.36 4.85 1s7tB1 GLN 2 HB2 0.05 -0.04 0.03 -0.04 2.15 2.14 1s7tB1 GLN 2 HB3 0.07 -0.05 0.04 -0.04 2.02 2.04 1s7tB1 GLN 2 HG2 0.13 0.02 0.07 -0.04 2.40 2.58 1s7tB1 GLN 2 HG3 0.07 0.04 0.09 -0.04 2.39 2.56 1s7tB1 GLN 2 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1s7tB1 GLN 2 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 1s7tB1 LYS 3 H 0.25 0.72 0.26 -0.55 8.42 9.09 1s7tB1 LYS 3 HA 0.10 0.08 0.84 -0.75 4.32 4.59 1s7tB1 LYS 3 HB2 0.20 -0.16 -0.07 -0.04 1.87 1.79 1s7tB1 LYS 3 HB3 0.11 0.22 0.01 -0.04 1.79 2.08 1s7tB1 LYS 3 HG2 0.09 0.12 -0.19 -0.04 1.46 1.43 1s7tB1 LYS 3 HG3 0.13 -0.04 -0.52 -0.04 1.46 0.98 1s7tB1 LYS 3 HD2 0.08 -0.00 -0.17 -0.04 1.69 1.56 1s7tB1 LYS 3 HD3 0.14 -0.06 -0.28 -0.04 1.68 1.43 1s7tB1 LYS 3 HE2 0.07 0.02 -0.08 -0.04 2.99 2.96 1s7tB1 LYS 3 HE3 0.06 0.04 -0.01 -0.04 2.99 3.05 1s7tB1 THR 4 H 0.08 0.10 0.13 -0.55 8.28 8.05 1s7tB1 THR 4 HA 0.09 0.05 0.50 -0.75 4.39 4.29 1s7tB1 THR 4 HB 0.04 -0.03 0.08 -0.04 4.32 4.36 1s7tB1 THR 4 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 1s7tB1 PRO 5 HA -0.01 0.35 0.40 -0.51 4.44 4.67 1s7tB1 PRO 5 HB2 -0.21 -0.03 -0.17 -0.04 2.28 1.83 1s7tB1 PRO 5 HB3 -0.43 0.02 -0.06 -0.04 2.02 1.51 1s7tB1 PRO 5 HG2 -0.15 -0.00 0.00 -0.04 2.03 1.84 1s7tB1 PRO 5 HG3 -0.43 0.01 -0.05 -0.04 2.03 1.53 1s7tB1 PRO 5 HD2 -0.01 0.02 0.16 -0.04 3.68 3.81 1s7tB1 PRO 5 HD3 -0.32 0.19 0.19 -0.04 3.65 3.67 1s7tB1 GLN 6 H -0.06 0.53 0.23 -0.55 8.47 8.62 1s7tB1 GLN 6 HA -0.03 0.09 0.76 -0.75 4.36 4.43 1s7tB1 GLN 6 HB2 -0.08 -0.09 0.06 -0.04 2.15 1.99 1s7tB1 GLN 6 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 1s7tB1 GLN 6 HG2 -0.04 0.15 0.00 -0.04 2.40 2.47 1s7tB1 GLN 6 HG3 -0.02 -0.07 -0.02 -0.04 2.39 2.24 1s7tB1 GLN 6 HE21 0.01 -0.06 -0.08 -0.04 6.97 6.80 1s7tB1 GLN 6 HE22 0.00 0.24 -0.14 -0.04 7.69 7.75 1s7tB1 ILE 7 H -0.01 0.20 0.08 -0.55 8.25 7.97 1s7tB1 ILE 7 HA -0.02 0.28 0.89 -0.75 4.18 4.58 1s7tB1 ILE 7 HB -0.02 -0.02 0.05 -0.04 1.89 1.85 1s7tB1 ILE 7 HG12 -0.10 0.00 -0.23 -0.04 1.49 1.12 1s7tB1 ILE 7 HG13 -0.08 0.01 -0.44 -0.04 1.21 0.66 1s7tB1 ILE 7 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.62 1s7tB1 ILE 7 HD13 -0.08 -0.00 -0.09 -0.04 0.88 0.67 1s7tB1 GLN 8 H 0.10 0.62 0.27 -0.55 8.47 8.92 1s7tB1 GLN 8 HA 0.14 0.15 0.95 -0.75 4.36 4.85 1s7tB1 GLN 8 HB2 0.30 0.01 0.08 -0.04 2.15 2.49 1s7tB1 GLN 8 HB3 0.30 0.01 -0.06 -0.04 2.02 2.23 1s7tB1 GLN 8 HG2 0.11 0.02 -0.07 -0.04 2.40 2.42 1s7tB1 GLN 8 HG3 0.08 -0.02 -0.52 -0.04 2.39 1.89 1s7tB1 GLN 8 HE21 0.06 -0.02 -0.09 -0.04 6.97 6.88 1s7tB1 GLN 8 HE22 0.05 0.01 -0.13 -0.04 7.69 7.57 1s7tB1 VAL 9 H 0.21 0.23 0.15 -0.55 8.24 8.28 1s7tB1 VAL 9 HA -0.07 0.42 1.14 -0.75 4.13 4.86 1s7tB1 VAL 9 HB 0.20 -0.02 -0.08 -0.04 2.12 2.18 1s7tB1 VAL 9 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.73 1s7tB1 VAL 9 HG23 0.02 0.03 -0.28 -0.04 0.95 0.68 1s7tB1 TYR 10 H -0.41 0.58 0.34 -0.55 8.29 8.25 1s7tB1 TYR 10 HA 0.31 0.04 0.71 -0.75 4.56 4.86 1s7tB1 TYR 10 HB2 0.10 0.14 -0.01 -0.04 3.06 3.26 1s7tB1 TYR 10 HB3 0.13 0.08 -0.18 -0.04 2.98 2.96 1s7tB1 TYR 10 HD2 0.03 0.05 -0.49 -0.04 7.15 6.70 1s7tB1 TYR 10 HE2 0.01 -0.01 -0.16 -0.04 6.85 6.65 1s7tB1 SER 11 H 0.39 0.14 0.15 -0.55 8.46 8.60 1s7tB1 SER 11 HA -0.11 0.33 1.02 -0.75 4.49 4.97 1s7tB1 SER 11 HB2 0.18 -0.08 0.13 -0.04 3.95 4.14 1s7tB1 SER 11 HB3 0.02 -0.09 0.06 -0.04 3.93 3.88 1s7tB1 ARG 12 H 0.01 0.23 0.34 -0.55 8.46 8.49 1s7tB1 ARG 12 HA -0.02 0.09 0.47 -0.75 4.34 4.12 1s7tB1 ARG 12 HB2 -0.12 0.01 0.10 -0.04 1.90 1.85 1s7tB1 ARG 12 HB3 -0.11 -0.19 0.25 -0.04 1.80 1.71 1s7tB1 ARG 12 HG2 -0.32 -0.03 -0.04 -0.04 1.67 1.24 1s7tB1 ARG 12 HG3 -1.01 0.05 -0.35 -0.04 1.67 0.32 1s7tB1 ARG 12 HD2 -0.20 0.04 0.05 -0.04 3.22 3.08 1s7tB1 ARG 12 HD3 -0.15 -0.02 -0.01 -0.04 3.22 3.00 1s7tB1 HIS 13 H 0.07 -0.02 0.05 -0.55 8.41 7.96 1s7tB1 HIS 13 HA 0.05 0.20 0.81 -0.75 4.63 4.94 1s7tB1 HIS 13 HB2 0.02 -0.03 0.01 -0.04 3.26 3.22 1s7tB1 HIS 13 HB3 0.03 0.12 0.05 -0.04 3.20 3.35 1s7tB1 HIS 13 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.95 1s7tB1 HIS 13 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1s7tB1 PRO 14 HA 0.15 0.10 0.49 -0.51 4.44 4.67 1s7tB1 PRO 14 HB2 0.08 -0.00 -0.01 -0.04 2.28 2.30 1s7tB1 PRO 14 HB3 0.08 0.05 0.07 -0.04 2.02 2.18 1s7tB1 PRO 14 HG2 0.07 0.01 0.07 -0.04 2.03 2.14 1s7tB1 PRO 14 HG3 0.08 0.05 0.07 -0.04 2.03 2.19 1s7tB1 PRO 14 HD2 0.17 0.07 0.19 -0.04 3.68 4.07 1s7tB1 PRO 14 HD3 0.14 0.16 0.18 -0.04 3.65 4.10 1s7tB1 PRO 15 HA 0.19 0.06 0.33 -0.51 4.44 4.51 1s7tB1 PRO 15 HB2 0.34 -0.04 -0.04 -0.04 2.28 2.50 1s7tB1 PRO 15 HB3 0.77 -0.01 0.07 -0.04 2.02 2.81 1s7tB1 PRO 15 HG2 0.07 0.01 0.15 -0.04 2.03 2.22 1s7tB1 PRO 15 HG3 0.14 -0.00 0.16 -0.04 2.03 2.28 1s7tB1 PRO 15 HD2 0.12 0.10 0.22 -0.04 3.68 4.07 1s7tB1 PRO 15 HD3 0.26 0.13 0.27 -0.04 3.65 4.27 1s7tB1 GLU 16 H 0.05 0.30 0.18 -0.55 8.60 8.58 1s7tB1 GLU 16 HA 0.04 0.09 0.75 -0.75 4.29 4.41 1s7tB1 GLU 16 HB2 -0.00 0.02 0.09 -0.04 2.09 2.15 1s7tB1 GLU 16 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1s7tB1 GLU 16 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.26 1s7tB1 GLU 16 HG3 0.04 0.09 -0.47 -0.04 2.34 1.96 1s7tB1 ASN 17 H 0.03 0.11 0.04 -0.55 8.53 8.17 1s7tB1 ASN 17 HA 0.03 0.18 0.30 -0.75 4.76 4.52 1s7tB1 ASN 17 HB2 0.02 0.01 0.09 -0.04 2.88 2.97 1s7tB1 ASN 17 HB3 0.03 0.00 0.02 -0.04 2.79 2.80 1s7tB1 ASN 17 HD21 0.04 0.04 -0.06 -0.04 7.03 7.01 1s7tB1 ASN 17 HD22 0.03 0.03 0.01 -0.04 7.74 7.78 1s7tB1 GLY 18 H -0.00 0.48 0.19 -0.55 8.43 8.55 1s7tB1 GLY 18 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1s7tB1 GLY 18 HA3 -0.01 0.08 0.57 -0.51 4.01 4.14 1s7tB1 LYS 19 H -0.05 0.41 -0.27 -0.55 8.42 7.96 1s7tB1 LYS 19 HA -0.05 0.13 0.72 -0.75 4.32 4.36 1s7tB1 LYS 19 HB2 -0.04 -0.04 -0.09 -0.04 1.87 1.66 1s7tB1 LYS 19 HB3 -0.06 0.03 0.14 -0.04 1.79 1.86 1s7tB1 LYS 19 HG2 -0.09 0.06 -0.04 -0.04 1.46 1.34 1s7tB1 LYS 19 HG3 -0.07 0.00 0.05 -0.04 1.46 1.40 1s7tB1 LYS 19 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 1s7tB1 LYS 19 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.54 1s7tB1 LYS 19 HE2 -0.11 0.01 -0.00 -0.04 2.99 2.84 1s7tB1 LYS 19 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.82 1s7tB1 PRO 20 HA -0.15 0.09 0.50 -0.51 4.44 4.37 1s7tB1 PRO 20 HB2 -0.04 -0.00 0.03 -0.04 2.28 2.23 1s7tB1 PRO 20 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 1s7tB1 PRO 20 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 1s7tB1 PRO 20 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 1s7tB1 PRO 20 HD2 -0.06 0.07 0.23 -0.04 3.68 3.88 1s7tB1 PRO 20 HD3 -0.05 0.28 0.33 -0.04 3.65 4.17 1s7tB1 ASN 21 H -0.14 0.36 0.44 -0.55 8.53 8.64 1s7tB1 ASN 21 HA 0.09 0.06 0.73 -0.75 4.76 4.88 1s7tB1 ASN 21 HB2 -0.29 0.22 -0.26 -0.04 2.88 2.51 1s7tB1 ASN 21 HB3 -0.55 -0.04 -0.05 -0.04 2.79 2.11 1s7tB1 ASN 21 HD21 0.18 0.31 -0.20 -0.04 7.03 7.28 1s7tB1 ASN 21 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.61 1s7tB1 ILE 22 H 0.08 0.07 0.26 -0.55 8.25 8.11 1s7tB1 ILE 22 HA 0.12 0.27 1.00 -0.75 4.18 4.82 1s7tB1 ILE 22 HB -0.04 -0.09 0.14 -0.04 1.89 1.85 1s7tB1 ILE 22 HG12 0.04 0.04 -0.07 -0.04 1.49 1.46 1s7tB1 ILE 22 HG13 0.03 -0.09 -0.39 -0.04 1.21 0.72 1s7tB1 ILE 22 HG23 -0.04 0.02 -0.20 -0.04 0.93 0.66 1s7tB1 ILE 22 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.72 1s7tB1 LEU 23 H -0.15 0.57 0.25 -0.55 8.37 8.49 1s7tB1 LEU 23 HA -0.55 0.15 0.92 -0.75 4.35 4.11 1s7tB1 LEU 23 HB2 -2.02 -0.04 -0.04 -0.04 1.64 -0.50 1s7tB1 LEU 23 HB3 -0.72 0.00 0.02 -0.04 1.64 0.90 1s7tB1 LEU 23 HG -0.59 0.09 -0.25 -0.04 1.64 0.85 1s7tB1 LEU 23 HD13 -1.40 -0.00 -0.16 -0.04 0.93 -0.68 1s7tB1 LEU 23 HD23 -0.78 -0.02 -0.13 -0.04 0.89 -0.08 1s7tB1 ASN 24 H -0.51 0.53 0.31 -0.55 8.53 8.31 1s7tB1 ASN 24 HA -0.24 0.25 1.06 -0.75 4.76 5.07 1s7tB1 ASN 24 HB2 -1.33 0.11 0.10 -0.04 2.88 1.72 1s7tB1 ASN 24 HB3 -0.67 -0.03 -0.07 -0.04 2.79 1.98 1s7tB1 ASN 24 HD21 -0.12 -0.08 -0.22 -0.04 7.03 6.57 1s7tB1 ASN 24 HD22 -0.20 0.21 -0.19 -0.04 7.74 7.51 1s7tB1 CYS 25 H -0.14 0.82 0.30 -0.55 8.50 8.93 1s7tB1 CYS 25 HA -0.11 0.34 0.89 -0.75 4.58 4.95 1s7tB1 CYS 25 HB2 -0.11 -0.02 -0.08 -0.04 2.97 2.71 1s7tB1 CYS 25 HB3 -0.08 -0.03 0.10 -0.04 2.97 2.92 1s7tB1 TYR 26 H 0.19 0.57 0.24 -0.55 8.29 8.75 1s7tB1 TYR 26 HA 0.07 0.18 0.93 -0.75 4.56 4.98 1s7tB1 TYR 26 HB2 0.29 -0.02 0.02 -0.04 3.06 3.31 1s7tB1 TYR 26 HB3 0.20 -0.04 0.10 -0.04 2.98 3.20 1s7tB1 TYR 26 HD2 0.14 0.05 -0.15 -0.04 7.15 7.14 1s7tB1 TYR 26 HE2 0.19 0.03 -0.15 -0.04 6.85 6.89 1s7tB1 VAL 27 H 0.05 0.72 0.37 -0.55 8.24 8.83 1s7tB1 VAL 27 HA -0.10 0.28 0.97 -0.75 4.13 4.53 1s7tB1 VAL 27 HB -0.06 0.00 0.11 -0.04 2.12 2.13 1s7tB1 VAL 27 HG13 -0.39 -0.00 -0.19 -0.04 0.97 0.35 1s7tB1 VAL 27 HG23 -0.07 0.00 -0.27 -0.04 0.95 0.56 1s7tB1 THR 28 H -0.14 0.57 0.32 -0.55 8.28 8.48 1s7tB1 THR 28 HA -0.45 0.28 1.10 -0.75 4.39 4.57 1s7tB1 THR 28 HB -1.59 -0.09 0.08 -0.04 4.32 2.68 1s7tB1 THR 28 HG23 -0.89 0.02 -0.35 -0.04 1.22 -0.04 1s7tB1 GLN 29 H -1.01 0.15 0.10 -0.55 8.47 7.16 1s7tB1 GLN 29 HA -0.08 -0.07 0.24 -0.75 4.36 3.70 1s7tB1 GLN 29 HB2 -0.07 0.14 -0.01 -0.04 2.15 2.17 1s7tB1 GLN 29 HB3 -0.01 -0.00 0.15 -0.04 2.02 2.11 1s7tB1 GLN 29 HG2 -0.05 -0.03 -0.01 -0.04 2.40 2.27 1s7tB1 GLN 29 HG3 -0.26 -0.07 -0.21 -0.04 2.39 1.82 1s7tB1 GLN 29 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1s7tB1 GLN 29 HE22 0.06 -0.02 -0.04 -0.04 7.69 7.65 1s7tB1 PHE 30 H -0.18 0.30 -0.10 -0.55 8.34 7.80 1s7tB1 PHE 30 HA -0.02 0.32 0.77 -0.75 4.62 4.94 1s7tB1 PHE 30 HB2 -0.52 0.08 -0.01 -0.04 3.15 2.66 1s7tB1 PHE 30 HB3 -0.24 -0.02 -0.28 -0.04 3.06 2.48 1s7tB1 PHE 30 HD2 -0.20 0.09 -0.35 -0.04 7.28 6.78 1s7tB1 PHE 30 HE2 -0.13 0.19 -0.19 -0.04 7.38 7.21 1s7tB1 PHE 30 HZ -0.03 -0.02 -0.16 -0.04 7.32 7.07 1s7tB1 HIS 31 H 0.33 0.54 0.22 -0.55 8.41 8.96 1s7tB1 HIS 31 HA 0.25 -0.02 0.26 -0.75 4.63 4.37 1s7tB1 HIS 31 HB2 0.15 -0.07 -0.35 -0.04 3.26 2.96 1s7tB1 HIS 31 HB3 0.15 0.08 -0.16 -0.04 3.20 3.23 1s7tB1 HIS 31 HD2 0.14 0.01 -0.24 -0.04 6.97 6.83 1s7tB1 HIS 31 HE1 0.10 -0.05 0.03 -0.04 7.75 7.79 1s7tB1 PRO 32 HA 0.04 0.13 0.34 -0.51 4.44 4.43 1s7tB1 PRO 32 HB2 0.06 -0.04 0.13 -0.04 2.28 2.38 1s7tB1 PRO 32 HB3 0.18 0.09 0.15 -0.04 2.02 2.39 1s7tB1 PRO 32 HG2 0.01 -0.03 0.07 -0.04 2.03 2.05 1s7tB1 PRO 32 HG3 0.04 0.05 0.12 -0.04 2.03 2.20 1s7tB1 PRO 32 HD2 -0.02 -0.03 0.20 -0.04 3.68 3.80 1s7tB1 PRO 32 HD3 0.13 0.18 0.45 -0.04 3.65 4.38 1s7tB1 PRO 33 HA -0.53 0.13 0.31 -0.51 4.44 3.84 1s7tB1 PRO 33 HB2 -0.44 0.01 -0.05 -0.04 2.28 1.76 1s7tB1 PRO 33 HB3 -2.05 0.05 0.08 -0.04 2.02 0.06 1s7tB1 PRO 33 HG2 -0.15 0.01 0.07 -0.04 2.03 1.91 1s7tB1 PRO 33 HG3 -0.24 0.06 0.08 -0.04 2.03 1.88 1s7tB1 PRO 33 HD2 -0.06 0.09 0.20 -0.04 3.68 3.86 1s7tB1 PRO 33 HD3 -0.27 0.15 0.20 -0.04 3.65 3.69 1s7tB1 HIS 34 H 0.08 0.04 -0.16 -0.55 8.41 7.82 1s7tB1 HIS 34 HA -0.02 0.03 0.47 -0.75 4.63 4.36 1s7tB1 HIS 34 HB2 -0.03 -0.03 0.09 -0.04 3.26 3.25 1s7tB1 HIS 34 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.16 1s7tB1 HIS 34 HD2 -0.04 -0.04 -0.16 -0.04 6.97 6.68 1s7tB1 HIS 34 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 1s7tB1 ILE 35 H -0.38 0.25 0.29 -0.55 8.25 7.86 1s7tB1 ILE 35 HA -0.15 0.21 0.80 -0.75 4.18 4.28 1s7tB1 ILE 35 HB -0.31 0.11 -0.35 -0.04 1.89 1.30 1s7tB1 ILE 35 HG12 -0.32 -0.05 -0.16 -0.04 1.49 0.91 1s7tB1 ILE 35 HG13 -0.26 0.12 0.05 -0.04 1.21 1.08 1s7tB1 ILE 35 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.53 1s7tB1 ILE 35 HD13 -1.10 -0.01 -0.16 -0.04 0.88 -0.43 1s7tB1 GLU 36 H -0.17 0.56 0.29 -0.55 8.60 8.74 1s7tB1 GLU 36 HA -0.14 0.14 0.83 -0.75 4.29 4.37 1s7tB1 GLU 36 HB2 -0.13 0.02 -0.03 -0.04 2.09 1.91 1s7tB1 GLU 36 HB3 -0.09 -0.11 0.14 -0.04 1.99 1.89 1s7tB1 GLU 36 HG2 -0.07 0.03 -0.11 -0.04 2.34 2.15 1s7tB1 GLU 36 HG3 -0.07 0.03 0.06 -0.04 2.34 2.32 1s7tB1 ILE 37 H -0.09 0.25 0.10 -0.55 8.25 7.96 1s7tB1 ILE 37 HA -0.10 0.26 0.94 -0.75 4.18 4.53 1s7tB1 ILE 37 HB -0.07 -0.01 0.05 -0.04 1.89 1.81 1s7tB1 ILE 37 HG12 -0.16 0.05 -0.18 -0.04 1.49 1.15 1s7tB1 ILE 37 HG13 -0.17 -0.12 -0.48 -0.04 1.21 0.40 1s7tB1 ILE 37 HG23 -0.07 -0.00 -0.20 -0.04 0.93 0.62 1s7tB1 ILE 37 HD13 -0.10 0.02 -0.14 -0.04 0.88 0.61 1s7tB1 GLN 38 H -0.07 0.67 0.27 -0.55 8.47 8.79 1s7tB1 GLN 38 HA -0.05 0.16 0.88 -0.75 4.36 4.60 1s7tB1 GLN 38 HB2 -0.05 -0.03 0.07 -0.04 2.15 2.10 1s7tB1 GLN 38 HB3 -0.04 0.02 -0.05 -0.04 2.02 1.91 1s7tB1 GLN 38 HG2 -0.04 0.07 -0.05 -0.04 2.40 2.33 1s7tB1 GLN 38 HG3 -0.05 -0.06 -0.39 -0.04 2.39 1.85 1s7tB1 GLN 38 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.83 1s7tB1 GLN 38 HE22 -0.03 0.02 -0.06 -0.04 7.69 7.58 1s7tB1 MET 39 H -0.05 0.21 0.14 -0.55 8.47 8.21 1s7tB1 MET 39 HA -0.06 0.25 0.97 -0.75 4.52 4.92 1s7tB1 MET 39 HB2 -0.06 -0.01 0.02 -0.04 2.15 2.06 1s7tB1 MET 39 HB3 -0.08 0.03 -0.00 -0.04 2.03 1.94 1s7tB1 MET 39 HG2 -0.09 0.02 -0.16 -0.04 2.63 2.36 1s7tB1 MET 39 HG3 -0.08 -0.01 -0.13 -0.04 2.56 2.31 1s7tB1 MET 39 HE3 -0.22 -0.00 -0.34 -0.04 2.10 1.49 1s7tB1 LEU 40 H -0.02 0.68 0.31 -0.55 8.37 8.79 1s7tB1 LEU 40 HA -0.03 0.29 0.77 -0.75 4.35 4.63 1s7tB1 LEU 40 HB2 -0.02 -0.10 -0.14 -0.04 1.64 1.33 1s7tB1 LEU 40 HB3 -0.02 -0.08 -0.35 -0.04 1.64 1.14 1s7tB1 LEU 40 HG -0.05 0.02 -0.58 -0.04 1.64 0.98 1s7tB1 LEU 40 HD13 -0.05 -0.01 -0.28 -0.04 0.93 0.55 1s7tB1 LEU 40 HD23 -0.03 0.05 -0.47 -0.04 0.89 0.40 1s7tB1 LYS 41 H -0.05 0.81 0.19 -0.55 8.42 8.82 1s7tB1 LYS 41 HA -0.42 0.28 0.94 -0.75 4.32 4.37 1s7tB1 LYS 41 HB2 -0.08 -0.01 0.02 -0.04 1.87 1.76 1s7tB1 LYS 41 HB3 -0.06 0.06 0.11 -0.04 1.79 1.86 1s7tB1 LYS 41 HG2 -0.15 0.00 -0.25 -0.04 1.46 1.03 1s7tB1 LYS 41 HG3 -0.56 -0.02 -0.02 -0.04 1.46 0.82 1s7tB1 LYS 41 HD2 0.16 -0.01 -0.04 -0.04 1.69 1.77 1s7tB1 LYS 41 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1s7tB1 LYS 41 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 1s7tB1 LYS 41 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 1s7tB1 ASN 42 H -0.20 0.74 0.25 -0.55 8.53 8.76 1s7tB1 ASN 42 HA -0.05 0.02 0.35 -0.75 4.76 4.33 1s7tB1 ASN 42 HB2 -0.05 0.15 0.06 -0.04 2.88 2.99 1s7tB1 ASN 42 HB3 -0.03 0.02 0.21 -0.04 2.79 2.95 1s7tB1 ASN 42 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.87 1s7tB1 ASN 42 HD22 -0.04 0.07 -0.08 -0.04 7.74 7.64 1s7tB1 GLY 43 H -0.02 0.07 -0.35 -0.55 8.43 7.58 1s7tB1 GLY 43 HA2 0.01 -0.02 0.13 -0.51 4.01 3.62 1s7tB1 GLY 43 HA3 0.01 0.11 0.33 -0.51 4.01 3.95 1s7tB1 LYS 44 H -0.03 0.32 -0.56 -0.55 8.42 7.59 1s7tB1 LYS 44 HA -0.01 0.12 0.78 -0.75 4.32 4.44 1s7tB1 LYS 44 HB2 -0.01 0.03 -0.11 -0.04 1.87 1.73 1s7tB1 LYS 44 HB3 -0.02 0.17 0.05 -0.04 1.79 1.94 1s7tB1 LYS 44 HG2 -0.01 0.15 -0.15 -0.04 1.46 1.40 1s7tB1 LYS 44 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1s7tB1 LYS 44 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1s7tB1 LYS 44 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1s7tB1 LYS 44 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1s7tB1 LYS 44 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1s7tB1 LYS 45 H -0.02 0.12 0.11 -0.55 8.42 8.08 1s7tB1 LYS 45 HA -0.02 0.14 0.40 -0.75 4.32 4.08 1s7tB1 LYS 45 HB2 -0.02 -0.04 0.13 -0.04 1.87 1.90 1s7tB1 LYS 45 HB3 -0.02 -0.00 -0.01 -0.04 1.79 1.72 1s7tB1 LYS 45 HG2 -0.03 0.03 0.03 -0.04 1.46 1.46 1s7tB1 LYS 45 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1s7tB1 LYS 45 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 1s7tB1 LYS 45 HD3 -0.02 0.17 -0.22 -0.04 1.68 1.56 1s7tB1 LYS 45 HE2 -0.03 0.05 0.05 -0.04 2.99 3.01 1s7tB1 LYS 45 HE3 -0.03 -0.05 0.00 -0.04 2.99 2.88 1s7tB1 ILE 46 H -0.02 0.57 0.29 -0.55 8.25 8.54 1s7tB1 ILE 46 HA 0.00 0.12 0.70 -0.75 4.18 4.25 1s7tB1 ILE 46 HB -0.02 -0.02 0.00 -0.04 1.89 1.81 1s7tB1 ILE 46 HG12 0.04 0.02 -0.08 -0.04 1.49 1.43 1s7tB1 ILE 46 HG13 0.00 -0.01 -0.19 -0.04 1.21 0.97 1s7tB1 ILE 46 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.69 1s7tB1 ILE 46 HD13 0.07 -0.01 -0.29 -0.04 0.88 0.61 1s7tB1 PRO 47 HA -0.02 0.10 0.31 -0.51 4.44 4.33 1s7tB1 PRO 47 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.23 1s7tB1 PRO 47 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1s7tB1 PRO 47 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1s7tB1 PRO 47 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1s7tB1 PRO 47 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1s7tB1 PRO 47 HD3 0.00 0.29 0.28 -0.04 3.65 4.18 1s7tB1 LYS 48 H -0.01 0.12 -0.16 -0.55 8.42 7.81 1s7tB1 LYS 48 HA -0.03 0.17 0.69 -0.75 4.32 4.40 1s7tB1 LYS 48 HB2 -0.01 0.00 0.02 -0.04 1.87 1.85 1s7tB1 LYS 48 HB3 -0.01 -0.02 0.20 -0.04 1.79 1.92 1s7tB1 LYS 48 HG2 -0.03 0.04 -0.12 -0.04 1.46 1.30 1s7tB1 LYS 48 HG3 -0.01 0.00 0.02 -0.04 1.46 1.42 1s7tB1 LYS 48 HD2 -0.00 0.00 0.05 -0.04 1.69 1.69 1s7tB1 LYS 48 HD3 0.00 0.02 0.09 -0.04 1.68 1.75 1s7tB1 LYS 48 HE2 -0.00 0.02 0.23 -0.04 2.99 3.20 1s7tB1 LYS 48 HE3 -0.04 0.09 0.17 -0.04 2.99 3.17 1s7tB1 VAL 49 H -0.05 0.32 0.09 -0.55 8.24 8.06 1s7tB1 VAL 49 HA -0.11 0.22 1.03 -0.75 4.13 4.51 1s7tB1 VAL 49 HB -0.06 0.04 0.05 -0.04 2.12 2.11 1s7tB1 VAL 49 HG13 -0.09 -0.02 -0.19 -0.04 0.97 0.63 1s7tB1 VAL 49 HG23 -0.06 -0.04 -0.30 -0.04 0.95 0.51 1s7tB1 GLU 50 H -0.28 0.48 0.31 -0.55 8.60 8.57 1s7tB1 GLU 50 HA -0.13 0.07 0.75 -0.75 4.29 4.22 1s7tB1 GLU 50 HB2 -0.85 0.00 0.12 -0.04 2.09 1.32 1s7tB1 GLU 50 HB3 -0.21 0.04 0.04 -0.04 1.99 1.82 1s7tB1 GLU 50 HG2 -0.09 0.01 0.00 -0.04 2.34 2.22 1s7tB1 GLU 50 HG3 -0.15 -0.05 -0.06 -0.04 2.34 2.04 1s7tB1 MET 51 H -0.06 0.14 0.27 -0.55 8.47 8.28 1s7tB1 MET 51 HA -0.01 0.35 1.04 -0.75 4.52 5.15 1s7tB1 MET 51 HB2 0.00 -0.05 0.17 -0.04 2.15 2.23 1s7tB1 MET 51 HB3 0.03 0.01 0.07 -0.04 2.03 2.10 1s7tB1 MET 51 HG2 -0.03 0.03 0.05 -0.04 2.63 2.64 1s7tB1 MET 51 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.55 1s7tB1 MET 51 HE3 0.02 0.02 -0.14 -0.04 2.10 1.96 1s7tB1 SER 52 H 0.10 0.71 0.37 -0.55 8.46 9.10 1s7tB1 SER 52 HA 0.07 0.07 0.62 -0.75 4.49 4.50 1s7tB1 SER 52 HB2 0.10 -0.07 0.12 -0.04 3.95 4.05 1s7tB1 SER 52 HB3 0.16 0.07 -0.47 -0.04 3.93 3.64 1s7tB1 ASP 53 H 0.06 0.16 0.15 -0.55 8.40 8.22 1s7tB1 ASP 53 HA 0.05 0.07 0.31 -0.75 4.63 4.30 1s7tB1 ASP 53 HB2 0.10 0.06 -0.13 -0.04 2.71 2.70 1s7tB1 ASP 53 HB3 0.08 0.02 0.10 -0.04 2.70 2.86 1s7tB1 MET 54 H 0.08 -0.01 -0.18 -0.55 8.47 7.82 1s7tB1 MET 54 HA 0.17 0.37 0.90 -0.75 4.52 5.22 1s7tB1 MET 54 HB2 0.12 -0.06 0.07 -0.04 2.15 2.23 1s7tB1 MET 54 HB3 0.09 -0.06 0.09 -0.04 2.03 2.11 1s7tB1 MET 54 HG2 0.23 0.16 0.14 -0.04 2.63 3.12 1s7tB1 MET 54 HG3 0.20 -0.01 0.08 -0.04 2.56 2.78 1s7tB1 MET 54 HE3 0.14 -0.00 -0.18 -0.04 2.10 2.01 1s7tB1 SER 55 H 0.13 0.57 0.40 -0.55 8.46 9.01 1s7tB1 SER 55 HA -0.33 0.07 0.43 -0.75 4.49 3.91 1s7tB1 SER 55 HB2 -0.28 -0.03 0.15 -0.04 3.95 3.75 1s7tB1 SER 55 HB3 -0.12 0.07 -0.22 -0.04 3.93 3.62 1s7tB1 PHE 56 H -0.63 0.22 0.19 -0.55 8.34 7.57 1s7tB1 PHE 56 HA -0.13 0.21 0.46 -0.75 4.62 4.40 1s7tB1 PHE 56 HB2 -0.20 -0.03 -0.11 -0.04 3.15 2.77 1s7tB1 PHE 56 HB3 -0.47 0.13 -0.10 -0.04 3.06 2.57 1s7tB1 PHE 56 HD2 -0.33 0.07 -0.16 -0.04 7.28 6.81 1s7tB1 PHE 56 HE2 0.14 -0.02 -0.05 -0.04 7.38 7.41 1s7tB1 PHE 56 HZ 0.10 -0.02 -0.03 -0.04 7.32 7.33 1s7tB1 SER 57 H 0.01 0.40 0.09 -0.55 8.46 8.41 1s7tB1 SER 57 HA -0.25 0.17 0.56 -0.75 4.49 4.21 1s7tB1 SER 57 HB2 -0.10 -0.10 0.18 -0.04 3.95 3.89 1s7tB1 SER 57 HB3 -0.23 0.08 0.05 -0.04 3.93 3.79 1s7tB1 LYS 58 H -0.18 0.14 0.15 -0.55 8.42 7.98 1s7tB1 LYS 58 HA -0.43 0.14 0.48 -0.75 4.32 3.76 1s7tB1 LYS 58 HB2 -0.17 0.03 0.14 -0.04 1.87 1.83 1s7tB1 LYS 58 HB3 -0.14 -0.05 0.13 -0.04 1.79 1.70 1s7tB1 LYS 58 HG2 -0.14 0.02 -0.19 -0.04 1.46 1.11 1s7tB1 LYS 58 HG3 -0.20 0.03 0.05 -0.04 1.46 1.30 1s7tB1 LYS 58 HD2 -0.10 -0.00 0.02 -0.04 1.69 1.57 1s7tB1 LYS 58 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.56 1s7tB1 LYS 58 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.90 1s7tB1 LYS 58 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.89 1s7tB1 ASP 59 H -0.14 0.01 -0.18 -0.55 8.40 7.54 1s7tB1 ASP 59 HA -0.12 0.22 0.65 -0.75 4.63 4.62 1s7tB1 ASP 59 HB2 0.04 0.08 0.11 -0.04 2.71 2.90 1s7tB1 ASP 59 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 1s7tB1 TRP 60 H -0.28 0.28 -0.56 -0.55 7.97 6.86 1s7tB1 TRP 60 HA -0.15 0.11 0.18 -0.75 4.62 4.00 1s7tB1 TRP 60 HB2 -0.10 0.22 0.09 -0.04 3.23 3.40 1s7tB1 TRP 60 HB3 -0.20 -0.05 0.09 -0.04 3.23 3.04 1s7tB1 TRP 60 HD1 -0.06 0.07 -0.22 -0.04 7.22 6.96 1s7tB1 TRP 60 HE1 -0.04 -0.04 -0.03 -0.04 10.20 10.05 1s7tB1 TRP 60 HE3 -0.61 -0.01 -0.01 -0.04 7.59 6.91 1s7tB1 TRP 60 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.34 1s7tB1 TRP 60 HZ3 -0.00 -0.03 -0.02 -0.04 7.13 7.03 1s7tB1 TRP 60 HH2 0.02 -0.04 -0.01 -0.04 7.19 7.11 1s7tB1 SER 61 H 0.11 -0.10 -0.41 -0.55 8.46 7.52 1s7tB1 SER 61 HA 0.24 0.27 0.36 -0.75 4.49 4.60 1s7tB1 SER 61 HB2 0.10 0.06 -0.29 -0.04 3.95 3.78 1s7tB1 SER 61 HB3 0.13 0.04 -0.14 -0.04 3.93 3.93 1s7tB1 PHE 62 H -0.12 0.71 0.33 -0.55 8.34 8.70 1s7tB1 PHE 62 HA 0.06 0.22 0.64 -0.75 4.62 4.78 1s7tB1 PHE 62 HB2 -1.71 0.04 0.07 -0.04 3.15 1.51 1s7tB1 PHE 62 HB3 -0.68 0.02 0.02 -0.04 3.06 2.38 1s7tB1 PHE 62 HD2 -0.24 0.10 0.06 -0.04 7.28 7.16 1s7tB1 PHE 62 HE2 -0.30 -0.04 0.00 -0.04 7.38 7.01 1s7tB1 PHE 62 HZ -0.13 -0.05 0.01 -0.04 7.32 7.12 1s7tB1 TYR 63 H 0.27 0.64 0.45 -0.55 8.29 9.09 1s7tB1 TYR 63 HA -0.01 0.21 0.98 -0.75 4.56 4.98 1s7tB1 TYR 63 HB2 0.02 -0.05 0.03 -0.04 3.06 3.02 1s7tB1 TYR 63 HB3 -0.03 0.05 -0.01 -0.04 2.98 2.94 1s7tB1 TYR 63 HD2 -0.11 0.05 -0.40 -0.04 7.15 6.66 1s7tB1 TYR 63 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 1s7tB1 ILE 64 H 0.12 0.54 0.33 -0.55 8.25 8.70 1s7tB1 ILE 64 HA 0.27 0.23 0.42 -0.75 4.18 4.34 1s7tB1 ILE 64 HB 0.25 0.07 0.01 -0.04 1.89 2.17 1s7tB1 ILE 64 HG12 0.11 -0.03 -0.21 -0.04 1.49 1.32 1s7tB1 ILE 64 HG13 0.16 0.04 0.12 -0.04 1.21 1.48 1s7tB1 ILE 64 HG23 0.24 -0.00 -0.10 -0.04 0.93 1.03 1s7tB1 ILE 64 HD13 0.12 -0.03 -0.02 -0.04 0.88 0.90 1s7tB1 LEU 65 H 0.22 0.73 0.26 -0.55 8.37 9.03 1s7tB1 LEU 65 HA 0.29 0.16 1.03 -0.75 4.35 5.09 1s7tB1 LEU 65 HB2 0.12 -0.03 -0.07 -0.04 1.64 1.63 1s7tB1 LEU 65 HB3 0.15 -0.02 -0.05 -0.04 1.64 1.68 1s7tB1 LEU 65 HG 0.16 0.01 -0.52 -0.04 1.64 1.26 1s7tB1 LEU 65 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.70 1s7tB1 LEU 65 HD23 -0.09 -0.02 -0.18 -0.04 0.89 0.56 1s7tB1 ALA 66 H 0.07 0.68 0.37 -0.55 8.40 8.97 1s7tB1 ALA 66 HA -0.02 0.28 0.96 -0.75 4.34 4.80 1s7tB1 ALA 66 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.37 1s7tB1 HIS 67 H -0.23 0.68 0.30 -0.55 8.41 8.61 1s7tB1 HIS 67 HA -0.15 0.24 0.76 -0.75 4.63 4.72 1s7tB1 HIS 67 HB2 -0.12 0.01 0.05 -0.04 3.26 3.17 1s7tB1 HIS 67 HB3 -0.11 -0.01 -0.18 -0.04 3.20 2.85 1s7tB1 HIS 67 HD2 -0.03 -0.00 -0.31 -0.04 6.97 6.59 1s7tB1 HIS 67 HE1 -0.02 -0.02 -0.10 -0.04 7.75 7.56 1s7tB1 THR 68 H -0.03 0.58 0.34 -0.55 8.28 8.63 1s7tB1 THR 68 HA -0.04 0.06 0.83 -0.75 4.39 4.50 1s7tB1 THR 68 HB -0.09 -0.01 -0.26 -0.04 4.32 3.91 1s7tB1 THR 68 HG23 -0.14 -0.00 -0.18 -0.04 1.22 0.86 1s7tB1 GLU 69 H 0.03 0.15 0.24 -0.55 8.60 8.46 1s7tB1 GLU 69 HA 0.09 0.21 0.88 -0.75 4.29 4.72 1s7tB1 GLU 69 HB2 0.04 -0.03 0.18 -0.04 2.09 2.24 1s7tB1 GLU 69 HB3 0.04 0.03 0.13 -0.04 1.99 2.14 1s7tB1 GLU 69 HG2 0.04 0.05 0.06 -0.04 2.34 2.46 1s7tB1 GLU 69 HG3 0.06 -0.07 0.04 -0.04 2.34 2.33 1s7tB1 PHE 70 H 0.12 0.61 0.35 -0.55 8.34 8.87 1s7tB1 PHE 70 HA -0.03 0.07 0.39 -0.75 4.62 4.29 1s7tB1 PHE 70 HB2 -0.11 -0.01 0.01 -0.04 3.15 3.00 1s7tB1 PHE 70 HB3 -0.19 0.09 -0.43 -0.04 3.06 2.50 1s7tB1 PHE 70 HD2 -0.41 0.00 -0.31 -0.04 7.28 6.53 1s7tB1 PHE 70 HE2 -0.50 -0.02 -0.32 -0.04 7.38 6.50 1s7tB1 PHE 70 HZ -0.96 0.01 -0.13 -0.04 7.32 6.20 1s7tB1 THR 71 H -0.00 0.20 0.03 -0.55 8.28 7.96 1s7tB1 THR 71 HA -0.37 0.34 0.74 -0.75 4.39 4.34 1s7tB1 THR 71 HB -0.02 -0.05 0.09 -0.04 4.32 4.30 1s7tB1 THR 71 HG23 -0.06 0.03 -0.35 -0.04 1.22 0.80 1s7tB1 PRO 72 HA 0.25 0.02 0.36 -0.51 4.44 4.56 1s7tB1 PRO 72 HB2 0.10 -0.05 -0.31 -0.04 2.28 1.99 1s7tB1 PRO 72 HB3 0.41 0.05 -0.06 -0.04 2.02 2.38 1s7tB1 PRO 72 HG2 -0.05 0.02 -0.03 -0.04 2.03 1.92 1s7tB1 PRO 72 HG3 -0.36 -0.00 -0.06 -0.04 2.03 1.57 1s7tB1 PRO 72 HD2 -0.30 0.42 0.20 -0.04 3.68 3.96 1s7tB1 PRO 72 HD3 -1.12 0.17 -0.03 -0.04 3.65 2.63 1s7tB1 THR 73 H 0.30 0.30 0.20 -0.55 8.28 8.54 1s7tB1 THR 73 HA 0.09 0.10 0.71 -0.75 4.39 4.54 1s7tB1 THR 73 HB 0.16 0.00 0.08 -0.04 4.32 4.52 1s7tB1 THR 73 HG23 0.07 -0.09 -0.01 -0.04 1.22 1.15 1s7tB1 GLU 74 H 0.07 0.16 0.14 -0.55 8.60 8.42 1s7tB1 GLU 74 HA 0.07 0.11 0.38 -0.75 4.29 4.09 1s7tB1 GLU 74 HB2 0.04 0.00 0.14 -0.04 2.09 2.23 1s7tB1 GLU 74 HB3 0.04 -0.03 0.12 -0.04 1.99 2.07 1s7tB1 GLU 74 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 1s7tB1 GLU 74 HG3 0.02 0.04 -0.12 -0.04 2.34 2.24 1s7tB1 THR 75 H 0.07 -0.02 -0.19 -0.55 8.28 7.59 1s7tB1 THR 75 HA 0.04 0.18 0.38 -0.75 4.39 4.24 1s7tB1 THR 75 HB 0.03 0.03 0.05 -0.04 4.32 4.39 1s7tB1 THR 75 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.18 1s7tB1 ASP 76 H 0.13 0.02 -0.26 -0.55 8.40 7.75 1s7tB1 ASP 76 HA 0.01 0.03 0.46 -0.75 4.63 4.37 1s7tB1 ASP 76 HB2 0.31 -0.05 0.10 -0.04 2.71 3.03 1s7tB1 ASP 76 HB3 -0.03 0.04 -0.08 -0.04 2.70 2.59 1s7tB1 THR 77 H -0.08 0.09 0.26 -0.55 8.28 8.00 1s7tB1 THR 77 HA 0.18 0.20 0.87 -0.75 4.39 4.89 1s7tB1 THR 77 HB 0.00 -0.16 0.17 -0.04 4.32 4.28 1s7tB1 THR 77 HG23 0.13 0.02 -0.06 -0.04 1.22 1.27 1s7tB1 TYR 78 H 0.45 0.25 0.23 -0.55 8.29 8.68 1s7tB1 TYR 78 HA 0.05 0.39 1.13 -0.75 4.56 5.38 1s7tB1 TYR 78 HB2 0.21 -0.05 0.07 -0.04 3.06 3.25 1s7tB1 TYR 78 HB3 -0.16 0.05 0.05 -0.04 2.98 2.88 1s7tB1 TYR 78 HD2 0.12 0.07 -0.13 -0.04 7.15 7.17 1s7tB1 TYR 78 HE2 0.15 -0.01 -0.13 -0.04 6.85 6.82 1s7tB1 ALA 79 H 0.08 0.54 0.38 -0.55 8.40 8.85 1s7tB1 ALA 79 HA 0.04 0.13 0.72 -0.75 4.34 4.47 1s7tB1 ALA 79 HB3 -0.14 -0.00 -0.15 -0.04 1.41 1.07 1s7tB1 CYS 80 H -0.15 0.55 0.27 -0.55 8.50 8.62 1s7tB1 CYS 80 HA -0.08 0.27 1.00 -0.75 4.58 5.02 1s7tB1 CYS 80 HB2 -0.07 -0.03 -0.18 -0.04 2.97 2.64 1s7tB1 CYS 80 HB3 -0.07 -0.02 0.07 -0.04 2.97 2.90 1s7tB1 ARG 81 H -0.08 0.75 0.30 -0.55 8.46 8.87 1s7tB1 ARG 81 HA -0.10 0.25 0.82 -0.75 4.34 4.55 1s7tB1 ARG 81 HB2 -0.08 -0.06 -0.13 -0.04 1.90 1.58 1s7tB1 ARG 81 HB3 -0.06 -0.02 0.04 -0.04 1.80 1.71 1s7tB1 ARG 81 HG2 -0.05 0.01 -0.30 -0.04 1.67 1.29 1s7tB1 ARG 81 HG3 -0.06 0.00 -0.27 -0.04 1.67 1.30 1s7tB1 ARG 81 HD2 -0.04 -0.02 -0.16 -0.04 3.22 2.95 1s7tB1 ARG 81 HD3 -0.04 -0.01 -0.15 -0.04 3.22 2.98 1s7tB1 VAL 82 H -0.08 0.54 0.26 -0.55 8.24 8.42 1s7tB1 VAL 82 HA -0.10 0.42 1.14 -0.75 4.13 4.83 1s7tB1 VAL 82 HB -0.10 0.02 0.13 -0.04 2.12 2.12 1s7tB1 VAL 82 HG13 -0.20 -0.01 -0.24 -0.04 0.97 0.48 1s7tB1 VAL 82 HG23 -0.12 -0.02 -0.24 -0.04 0.95 0.53 1s7tB1 LYS 83 H -0.09 0.55 0.33 -0.55 8.42 8.66 1s7tB1 LYS 83 HA -0.02 0.15 0.89 -0.75 4.32 4.58 1s7tB1 LYS 83 HB2 -0.05 -0.06 0.13 -0.04 1.87 1.85 1s7tB1 LYS 83 HB3 -0.02 0.06 -0.04 -0.04 1.79 1.74 1s7tB1 LYS 83 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.30 1s7tB1 LYS 83 HG3 -0.04 -0.01 -0.14 -0.04 1.46 1.23 1s7tB1 LYS 83 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1s7tB1 LYS 83 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.62 1s7tB1 LYS 83 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 1s7tB1 LYS 83 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1s7tB1 HIS 84 H 0.03 0.35 0.12 -0.55 8.41 8.36 1s7tB1 HIS 84 HA -0.07 0.18 0.63 -0.75 4.63 4.62 1s7tB1 HIS 84 HB2 -0.19 0.04 -0.21 -0.04 3.26 2.87 1s7tB1 HIS 84 HB3 -0.08 -0.02 -0.03 -0.04 3.20 3.03 1s7tB1 HIS 84 HD2 -0.09 0.36 0.09 -0.04 6.97 7.29 1s7tB1 HIS 84 HE1 0.14 0.24 -0.12 -0.04 7.75 7.96 1s7tB1 ASP 85 H -0.68 0.27 0.13 -0.55 8.40 7.56 1s7tB1 ASP 85 HA -0.10 0.10 0.25 -0.75 4.63 4.12 1s7tB1 ASP 85 HB2 -0.32 0.04 0.13 -0.04 2.71 2.51 1s7tB1 ASP 85 HB3 -0.11 0.02 0.01 -0.04 2.70 2.58 1s7tB1 SER 86 H -0.15 0.06 -0.37 -0.55 8.46 7.46 1s7tB1 SER 86 HA 0.04 0.08 0.45 -0.75 4.49 4.30 1s7tB1 SER 86 HB2 0.13 -0.04 -0.03 -0.04 3.95 3.96 1s7tB1 SER 86 HB3 0.24 0.05 -0.07 -0.04 3.93 4.12 1s7tB1 MET 87 H 0.02 0.54 -0.42 -0.55 8.47 8.06 1s7tB1 MET 87 HA 0.03 0.08 0.92 -0.75 4.52 4.79 1s7tB1 MET 87 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 1s7tB1 MET 87 HB3 0.02 0.08 0.03 -0.04 2.03 2.12 1s7tB1 MET 87 HG2 0.03 0.03 -0.11 -0.04 2.63 2.55 1s7tB1 MET 87 HG3 0.08 -0.15 -0.38 -0.04 2.56 2.07 1s7tB1 MET 87 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1s7tB1 ALA 88 H 0.01 0.11 0.13 -0.55 8.40 8.10 1s7tB1 ALA 88 HA 0.00 0.08 0.42 -0.75 4.34 4.09 1s7tB1 ALA 88 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1s7tB1 GLU 89 H 0.01 0.08 -0.07 -0.55 8.60 8.07 1s7tB1 GLU 89 HA -0.00 0.22 0.79 -0.75 4.29 4.55 1s7tB1 GLU 89 HB2 0.01 -0.08 0.01 -0.04 2.09 1.98 1s7tB1 GLU 89 HB3 0.00 0.10 0.01 -0.04 1.99 2.06 1s7tB1 GLU 89 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1s7tB1 GLU 89 HG3 0.00 0.09 -0.23 -0.04 2.34 2.16 1s7tB1 PRO 90 HA -0.02 0.21 0.54 -0.51 4.44 4.66 1s7tB1 PRO 90 HB2 -0.02 -0.03 -0.05 -0.04 2.28 2.15 1s7tB1 PRO 90 HB3 -0.03 0.00 -0.11 -0.04 2.02 1.84 1s7tB1 PRO 90 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 1s7tB1 PRO 90 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 1s7tB1 PRO 90 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1s7tB1 PRO 90 HD3 -0.01 0.19 0.14 -0.04 3.65 3.93 1s7tB1 LYS 91 H -0.04 0.50 0.35 -0.55 8.42 8.68 1s7tB1 LYS 91 HA -0.02 0.12 0.92 -0.75 4.32 4.59 1s7tB1 LYS 91 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1s7tB1 LYS 91 HB3 -0.04 0.00 0.20 -0.04 1.79 1.91 1s7tB1 LYS 91 HG2 -0.03 -0.05 -0.24 -0.04 1.46 1.10 1s7tB1 LYS 91 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.39 1s7tB1 LYS 91 HD2 0.00 -0.01 0.02 -0.04 1.69 1.65 1s7tB1 LYS 91 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 1s7tB1 LYS 91 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1s7tB1 LYS 91 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1s7tB1 THR 92 H -0.05 0.20 0.14 -0.55 8.28 8.02 1s7tB1 THR 92 HA -0.16 0.37 1.03 -0.75 4.39 4.87 1s7tB1 THR 92 HB -0.22 -0.01 0.04 -0.04 4.32 4.09 1s7tB1 THR 92 HG23 -0.56 -0.02 -0.30 -0.04 1.22 0.29 1s7tB1 VAL 93 H -0.18 0.62 0.31 -0.55 8.24 8.43 1s7tB1 VAL 93 HA -0.05 0.14 0.84 -0.75 4.13 4.30 1s7tB1 VAL 93 HB -0.03 -0.05 0.04 -0.04 2.12 2.04 1s7tB1 VAL 93 HG13 0.07 0.04 -0.03 -0.04 0.97 1.02 1s7tB1 VAL 93 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 1s7tB1 TYR 94 H 0.23 0.18 0.11 -0.55 8.29 8.25 1s7tB1 TYR 94 HA 0.11 0.10 0.90 -0.75 4.56 4.92 1s7tB1 TYR 94 HB2 0.06 -0.02 0.06 -0.04 3.06 3.11 1s7tB1 TYR 94 HB3 0.09 0.09 0.08 -0.04 2.98 3.20 1s7tB1 TYR 94 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 1s7tB1 TYR 94 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 1s7tB1 TRP 95 H 0.40 0.58 0.25 -0.55 7.97 8.66 1s7tB1 TRP 95 HA 0.07 0.07 0.51 -0.75 4.62 4.52 1s7tB1 TRP 95 HB2 0.04 -0.01 -0.04 -0.04 3.23 3.18 1s7tB1 TRP 95 HB3 0.14 -0.05 0.15 -0.04 3.23 3.43 1s7tB1 TRP 95 HD1 0.05 0.15 -0.19 -0.04 7.22 7.19 1s7tB1 TRP 95 HE1 0.08 -0.04 -0.03 -0.04 10.20 10.17 1s7tB1 TRP 95 HE3 0.25 -0.04 -0.02 -0.04 7.59 7.73 1s7tB1 TRP 95 HZ2 0.15 0.07 0.01 -0.04 7.44 7.63 1s7tB1 TRP 95 HZ3 0.30 0.02 -0.05 -0.04 7.13 7.35 1s7tB1 TRP 95 HH2 0.20 -0.01 -0.05 -0.04 7.19 7.29 1s7tB1 ASP 96 H 0.04 0.27 0.16 -0.55 8.40 8.32 1s7tB1 ASP 96 HA -0.20 0.13 0.82 -0.75 4.63 4.62 1s7tB1 ASP 96 HB2 0.01 0.12 0.06 -0.04 2.71 2.86 1s7tB1 ASP 96 HB3 -0.01 0.03 0.27 -0.04 2.70 2.94 1s7tB1 ARG 97 H -0.67 0.27 0.05 -0.55 8.46 7.56 1s7tB1 ARG 97 HA -0.90 0.06 0.37 -0.75 4.34 3.11 1s7tB1 ARG 97 HB2 -0.37 -0.03 0.09 -0.04 1.90 1.55 1s7tB1 ARG 97 HB3 -0.29 0.06 -0.10 -0.04 1.80 1.44 1s7tB1 ARG 97 HG2 -0.81 -0.00 0.03 -0.04 1.67 0.84 1s7tB1 ARG 97 HG3 -1.34 -0.01 0.03 -0.04 1.67 0.31 1s7tB1 ARG 97 HD2 -0.16 0.09 0.02 -0.04 3.22 3.13 1s7tB1 ARG 97 HD3 -0.17 -0.01 -0.00 -0.04 3.22 2.99 1s7tB1 ASP 98 H -0.19 0.03 -0.30 -0.55 8.40 7.38 1s7tB1 ASP 98 HA -0.07 0.18 0.59 -0.75 4.63 4.58 1s7tB1 ASP 98 HB2 -0.07 -0.01 -0.03 -0.04 2.71 2.55 1s7tB1 ASP 98 HB3 -0.05 0.04 0.09 -0.04 2.70 2.75 1s7tB1 MET 99 H -0.08 0.30 -0.33 -0.55 8.47 7.82 1s7tB1 MET 99 HA -0.01 0.05 0.21 -0.75 4.52 4.01 1s7tB1 MET 99 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 1s7tB1 MET 99 HB3 0.04 0.07 0.10 -0.04 2.03 2.20 1s7tB1 MET 99 HG2 0.03 0.01 0.06 -0.04 2.63 2.69 1s7tB1 MET 99 HG3 0.02 -0.03 0.06 -0.04 2.56 2.57 1s7tB1 MET 99 HE3 0.04 -0.01 0.04 -0.04 2.10 2.13