============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 2 0.840 5.805 -2.777 2.910 -99.200 -91.000 HIS 14 0.900 21.155 -2.265 3.439 -99.200 -91.000 HIS 19 0.900 8.555 11.591 6.968 -99.200 -91.000 TYR 24 0.840 8.096 1.314 -0.543 -99.200 -91.000 PHE 28 1.000 2.641 -2.405 0.021 -99.200 -91.000 TRP 32 1.040 -2.911 -4.264 2.306 -99.200 -91.000 TRP6 32 1.020 -4.405 -3.420 3.922 -99.200 -91.000 TYR 35 0.840 -4.417 -4.122 -6.324 -99.200 -91.000 HIS 52 0.900 6.296 -4.175 -2.894 -99.200 -91.000 TRP 56 1.040 9.638 1.630 -4.831 -99.200 -91.000 TRP6 56 1.020 11.686 2.636 -4.232 -99.200 -91.000 HIS 61 0.900 5.294 14.326 -5.461 -99.200 -91.000 TYR 63 0.840 12.639 10.428 1.493 -99.200 -91.000 TRP 71 1.040 15.624 5.468 -4.147 -99.200 -91.000 TRP6 71 1.020 14.115 6.175 -5.816 -99.200 -91.000 HIS 72 0.900 18.970 12.585 -3.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg7A17 PRO 22 HA -0.20 -0.03 0.13 -0.51 4.44 3.84 1sg7A17 PRO 22 HB2 -1.20 -0.00 -0.15 -0.04 2.28 0.89 1sg7A17 PRO 22 HB3 -0.26 -0.01 0.02 -0.04 2.02 1.72 1sg7A17 PRO 22 HG2 -0.21 -0.00 -0.02 -0.04 2.03 1.76 1sg7A17 PRO 22 HG3 -0.01 -0.00 0.01 -0.04 2.03 1.98 1sg7A17 PRO 22 HD2 -0.55 -0.04 0.01 -0.04 3.68 3.06 1sg7A17 PRO 22 HD3 -0.05 0.03 -0.00 -0.04 3.65 3.59 1sg7A17 TYR 23 H -0.54 0.27 0.04 -0.55 8.29 7.51 1sg7A17 TYR 23 HA -0.25 0.11 0.82 -0.75 4.56 4.49 1sg7A17 TYR 23 HB2 -0.33 0.07 -0.04 -0.04 3.06 2.72 1sg7A17 TYR 23 HB3 -0.27 -0.11 -0.13 -0.04 2.98 2.43 1sg7A17 TYR 23 HD2 -0.41 0.14 -0.34 -0.04 7.15 6.51 1sg7A17 TYR 23 HE2 -0.49 0.07 -0.13 -0.04 6.85 6.27 1sg7A17 LYS 24 H -0.05 -0.11 0.09 -0.55 8.42 7.80 1sg7A17 LYS 24 HA -0.11 0.31 0.96 -0.75 4.32 4.73 1sg7A17 LYS 24 HB2 -0.07 -0.01 -0.04 -0.04 1.87 1.70 1sg7A17 LYS 24 HB3 -0.06 -0.01 -0.05 -0.04 1.79 1.62 1sg7A17 LYS 24 HG2 -0.06 0.00 -0.05 -0.04 1.46 1.31 1sg7A17 LYS 24 HG3 -0.07 0.01 0.02 -0.04 1.46 1.38 1sg7A17 LYS 24 HD2 -0.14 0.00 -0.38 -0.04 1.69 1.14 1sg7A17 LYS 24 HD3 -0.10 -0.01 -0.08 -0.04 1.68 1.45 1sg7A17 LYS 24 HE2 -0.11 -0.05 0.14 -0.04 2.99 2.92 1sg7A17 LYS 24 HE3 -0.23 0.17 0.12 -0.04 2.99 3.01 1sg7A17 THR 25 H -0.08 -0.22 0.14 -0.55 8.28 7.57 1sg7A17 THR 25 HA -0.06 0.34 0.96 -0.75 4.39 4.88 1sg7A17 THR 25 HB -0.06 0.09 0.04 -0.04 4.32 4.35 1sg7A17 THR 25 HG23 -0.05 0.02 -0.22 -0.04 1.22 0.93 1sg7A17 LYS 26 H -0.12 -0.14 0.15 -0.55 8.42 7.76 1sg7A17 LYS 26 HA -0.22 0.14 0.32 -0.75 4.32 3.81 1sg7A17 LYS 26 HB2 -0.10 0.02 -0.44 -0.04 1.87 1.32 1sg7A17 LYS 26 HB3 -0.14 0.05 -0.07 -0.04 1.79 1.59 1sg7A17 LYS 26 HG2 -0.18 -0.12 -0.27 -0.04 1.46 0.85 1sg7A17 LYS 26 HG3 -0.10 0.23 0.05 -0.04 1.46 1.59 1sg7A17 LYS 26 HD2 -0.09 0.01 -0.02 -0.04 1.69 1.55 1sg7A17 LYS 26 HD3 -0.07 -0.15 0.04 -0.04 1.68 1.46 1sg7A17 LYS 26 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1sg7A17 LYS 26 HE3 -0.03 0.12 0.01 -0.04 2.99 3.05 1sg7A17 SER 27 H -0.12 0.17 0.15 -0.55 8.46 8.11 1sg7A17 SER 27 HA -0.16 0.17 0.40 -0.75 4.49 4.14 1sg7A17 SER 27 HB2 -0.09 0.01 0.03 -0.04 3.95 3.86 1sg7A17 SER 27 HB3 -0.10 0.10 0.12 -0.04 3.93 4.01 1sg7A17 ASP 28 H -0.15 -0.32 -0.43 -0.55 8.40 6.96 1sg7A17 ASP 28 HA -0.07 0.13 0.40 -0.75 4.63 4.33 1sg7A17 ASP 28 HB2 -0.07 -0.30 0.13 -0.04 2.71 2.42 1sg7A17 ASP 28 HB3 0.04 0.42 0.23 -0.04 2.70 3.35 1sg7A17 LEU 29 H -0.40 0.39 -0.47 -0.55 8.37 7.35 1sg7A17 LEU 29 HA -1.23 0.02 0.30 -0.75 4.35 2.69 1sg7A17 LEU 29 HB2 -0.52 0.04 0.03 -0.04 1.64 1.14 1sg7A17 LEU 29 HB3 -0.87 -0.02 0.08 -0.04 1.64 0.79 1sg7A17 LEU 29 HG -0.70 -0.00 0.11 -0.04 1.64 1.01 1sg7A17 LEU 29 HD13 -0.58 -0.01 0.07 -0.04 0.93 0.37 1sg7A17 LEU 29 HD23 -1.84 -0.01 -0.05 -0.04 0.89 -1.05 1sg7A17 PRO 30 HA -0.02 0.12 0.47 -0.51 4.44 4.51 1sg7A17 PRO 30 HB2 0.01 -0.11 0.01 -0.04 2.28 2.14 1sg7A17 PRO 30 HB3 0.09 0.07 0.10 -0.04 2.02 2.24 1sg7A17 PRO 30 HG2 0.19 0.07 0.05 -0.04 2.03 2.29 1sg7A17 PRO 30 HG3 0.32 0.11 0.06 -0.04 2.03 2.48 1sg7A17 PRO 30 HD2 -0.69 0.05 0.16 -0.04 3.68 3.17 1sg7A17 PRO 30 HD3 -0.60 0.14 0.18 -0.04 3.65 3.33 1sg7A17 GLU 31 H -0.00 0.23 0.21 -0.55 8.60 8.48 1sg7A17 GLU 31 HA -0.02 0.13 0.41 -0.75 4.29 4.05 1sg7A17 GLU 31 HB2 0.12 0.06 0.06 -0.04 2.09 2.28 1sg7A17 GLU 31 HB3 0.03 0.08 0.16 -0.04 1.99 2.22 1sg7A17 GLU 31 HG2 0.05 -0.33 0.15 -0.04 2.34 2.17 1sg7A17 GLU 31 HG3 0.06 0.08 -0.02 -0.04 2.34 2.42 1sg7A17 SER 32 H 0.06 0.09 -0.17 -0.55 8.46 7.90 1sg7A17 SER 32 HA 0.12 0.14 0.32 -0.75 4.49 4.31 1sg7A17 SER 32 HB2 0.16 0.08 0.03 -0.04 3.95 4.18 1sg7A17 SER 32 HB3 0.09 0.01 0.06 -0.04 3.93 4.05 1sg7A17 VAL 33 H -0.02 0.24 -0.94 -0.55 8.24 6.98 1sg7A17 VAL 33 HA 0.03 0.17 0.70 -0.75 4.13 4.27 1sg7A17 VAL 33 HB -0.42 0.17 0.14 -0.04 2.12 1.97 1sg7A17 VAL 33 HG13 -1.14 -0.02 -0.09 -0.04 0.97 -0.32 1sg7A17 VAL 33 HG23 -0.08 -0.03 -0.08 -0.04 0.95 0.72 1sg7A17 LYS 34 H -0.18 0.72 0.11 -0.55 8.42 8.52 1sg7A17 LYS 34 HA -0.21 0.09 0.45 -0.75 4.32 3.89 1sg7A17 LYS 34 HB2 -0.15 0.02 0.04 -0.04 1.87 1.74 1sg7A17 LYS 34 HB3 -0.18 -0.03 0.04 -0.04 1.79 1.57 1sg7A17 LYS 34 HG2 -0.28 -0.06 -0.04 -0.04 1.46 1.03 1sg7A17 LYS 34 HG3 -0.28 0.06 -0.23 -0.04 1.46 0.97 1sg7A17 LYS 34 HD2 -0.17 -0.15 0.02 -0.04 1.69 1.35 1sg7A17 LYS 34 HD3 -0.22 0.17 -0.08 -0.04 1.68 1.51 1sg7A17 LYS 34 HE2 -0.13 0.08 -0.40 -0.04 2.99 2.50 1sg7A17 LYS 34 HE3 -0.12 -0.09 -0.08 -0.04 2.99 2.65 1sg7A17 HIS 35 H 0.06 0.57 -0.24 -0.55 8.41 8.25 1sg7A17 HIS 35 HA 0.01 0.06 0.48 -0.75 4.63 4.43 1sg7A17 HIS 35 HB2 0.01 0.36 0.11 -0.04 3.26 3.70 1sg7A17 HIS 35 HB3 0.05 -0.02 0.11 -0.04 3.20 3.30 1sg7A17 HIS 35 HD2 -0.00 -0.06 -0.02 -0.04 6.97 6.84 1sg7A17 HIS 35 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1sg7A17 VAL 36 H 0.06 0.11 -1.00 -0.55 8.24 6.87 1sg7A17 VAL 36 HA 0.23 0.03 0.61 -0.75 4.13 4.24 1sg7A17 VAL 36 HB 0.65 -0.20 0.10 -0.04 2.12 2.63 1sg7A17 VAL 36 HG13 0.26 0.06 0.01 -0.04 0.97 1.26 1sg7A17 VAL 36 HG23 0.26 -0.05 -0.06 -0.04 0.95 1.06 1sg7A17 LEU 37 H -0.03 0.62 0.22 -0.55 8.37 8.63 1sg7A17 LEU 37 HA -0.05 0.10 0.71 -0.75 4.35 4.35 1sg7A17 LEU 37 HB2 -0.35 0.23 0.07 -0.04 1.64 1.55 1sg7A17 LEU 37 HB3 -0.36 -0.05 -0.12 -0.04 1.64 1.07 1sg7A17 LEU 37 HG -0.59 -0.10 -0.13 -0.04 1.64 0.78 1sg7A17 LEU 37 HD13 -0.41 -0.00 -0.17 -0.04 0.93 0.30 1sg7A17 LEU 37 HD23 -0.81 -0.01 -0.12 -0.04 0.89 -0.09 1sg7A17 PRO 38 HA 0.03 0.15 0.36 -0.51 4.44 4.47 1sg7A17 PRO 38 HB2 0.23 -0.15 0.03 -0.04 2.28 2.36 1sg7A17 PRO 38 HB3 0.18 0.04 0.19 -0.04 2.02 2.40 1sg7A17 PRO 38 HG2 0.59 -0.13 0.08 -0.04 2.03 2.53 1sg7A17 PRO 38 HG3 0.23 0.26 0.18 -0.04 2.03 2.66 1sg7A17 PRO 38 HD2 -0.60 -0.03 0.08 -0.04 3.68 3.10 1sg7A17 PRO 38 HD3 0.10 0.38 0.26 -0.04 3.65 4.35 1sg7A17 SER 39 H 0.05 0.17 0.17 -0.55 8.46 8.30 1sg7A17 SER 39 HA -0.04 0.15 0.43 -0.75 4.49 4.27 1sg7A17 SER 39 HB2 0.03 0.06 0.21 -0.04 3.95 4.21 1sg7A17 SER 39 HB3 0.06 -0.10 0.20 -0.04 3.93 4.04 1sg7A17 HIS 40 H 0.19 0.17 0.05 -0.55 8.41 8.27 1sg7A17 HIS 40 HA 0.01 0.07 0.36 -0.75 4.63 4.32 1sg7A17 HIS 40 HB2 0.08 0.02 0.12 -0.04 3.26 3.44 1sg7A17 HIS 40 HB3 0.25 0.06 -0.02 -0.04 3.20 3.44 1sg7A17 HIS 40 HD2 0.07 0.06 -0.02 -0.04 6.97 7.03 1sg7A17 HIS 40 HE1 0.03 0.02 -0.01 -0.04 7.75 7.74 1sg7A17 ALA 41 H -0.13 0.06 -0.95 -0.55 8.40 6.83 1sg7A17 ALA 41 HA -0.49 0.10 0.38 -0.75 4.34 3.58 1sg7A17 ALA 41 HB3 -1.26 0.03 -0.08 -0.04 1.41 0.05 1sg7A17 GLN 42 H -0.23 0.59 -0.11 -0.55 8.47 8.17 1sg7A17 GLN 42 HA -0.33 0.03 0.40 -0.75 4.36 3.70 1sg7A17 GLN 42 HB2 -0.18 0.05 0.13 -0.04 2.15 2.11 1sg7A17 GLN 42 HB3 -0.30 -0.05 0.05 -0.04 2.02 1.68 1sg7A17 GLN 42 HG2 -0.30 -0.07 -0.01 -0.04 2.40 1.99 1sg7A17 GLN 42 HG3 -0.28 0.02 -0.01 -0.04 2.39 2.08 1sg7A17 GLN 42 HE21 -0.15 0.71 0.08 -0.04 6.97 7.57 1sg7A17 GLN 42 HE22 -0.10 -0.24 -0.17 -0.04 7.69 7.14 1sg7A17 ASP 43 H -0.08 0.29 -0.24 -0.55 8.40 7.82 1sg7A17 ASP 43 HA -0.06 0.08 0.40 -0.75 4.63 4.29 1sg7A17 ASP 43 HB2 0.06 -0.02 0.09 -0.04 2.71 2.80 1sg7A17 ASP 43 HB3 0.12 0.14 0.08 -0.04 2.70 3.00 1sg7A17 ILE 44 H -0.14 0.33 -0.41 -0.55 8.25 7.47 1sg7A17 ILE 44 HA -0.08 0.02 0.36 -0.75 4.18 3.73 1sg7A17 ILE 44 HB -0.16 0.15 0.22 -0.04 1.89 2.06 1sg7A17 ILE 44 HG12 -0.19 -0.05 0.01 -0.04 1.49 1.21 1sg7A17 ILE 44 HG13 -0.46 0.28 0.11 -0.04 1.21 1.10 1sg7A17 ILE 44 HG23 -0.04 -0.01 -0.30 -0.04 0.93 0.54 1sg7A17 ILE 44 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 1sg7A17 TYR 45 H -0.12 0.89 0.00 -0.55 8.29 8.50 1sg7A17 TYR 45 HA -0.23 0.08 0.35 -0.75 4.56 4.01 1sg7A17 TYR 45 HB2 -0.52 0.10 0.08 -0.04 3.06 2.68 1sg7A17 TYR 45 HB3 -0.43 -0.00 0.20 -0.04 2.98 2.71 1sg7A17 TYR 45 HD2 -0.76 0.02 -0.32 -0.04 7.15 6.05 1sg7A17 TYR 45 HE2 -1.44 0.00 -0.07 -0.04 6.85 5.31 1sg7A17 LYS 46 H -0.06 0.86 -0.01 -0.55 8.42 8.67 1sg7A17 LYS 46 HA 0.20 -0.04 0.34 -0.75 4.32 4.06 1sg7A17 LYS 46 HB2 -0.26 -0.08 0.01 -0.04 1.87 1.49 1sg7A17 LYS 46 HB3 -0.09 0.15 0.08 -0.04 1.79 1.90 1sg7A17 LYS 46 HG2 -0.00 0.07 -0.46 -0.04 1.46 1.03 1sg7A17 LYS 46 HG3 0.05 -0.11 -0.22 -0.04 1.46 1.14 1sg7A17 LYS 46 HD2 -0.08 -0.38 -0.65 -0.04 1.69 0.54 1sg7A17 LYS 46 HD3 -0.11 0.23 -0.56 -0.04 1.68 1.20 1sg7A17 LYS 46 HE2 -0.06 0.00 -0.51 -0.04 2.99 2.38 1sg7A17 LYS 46 HE3 -0.04 0.04 -0.18 -0.04 2.99 2.76 1sg7A17 GLU 47 H -0.00 0.69 -0.15 -0.55 8.60 8.59 1sg7A17 GLU 47 HA 0.03 -0.03 0.39 -0.75 4.29 3.93 1sg7A17 GLU 47 HB2 0.00 0.12 0.18 -0.04 2.09 2.35 1sg7A17 GLU 47 HB3 0.02 -0.08 0.03 -0.04 1.99 1.92 1sg7A17 GLU 47 HG2 -0.00 -0.06 0.11 -0.04 2.34 2.36 1sg7A17 GLU 47 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 1sg7A17 ALA 48 H 0.01 0.74 -0.17 -0.55 8.40 8.42 1sg7A17 ALA 48 HA 0.01 0.02 0.52 -0.75 4.34 4.13 1sg7A17 ALA 48 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 1sg7A17 PHE 49 H 0.14 0.77 0.00 -0.55 8.34 8.70 1sg7A17 PHE 49 HA -0.03 0.03 0.49 -0.75 4.62 4.36 1sg7A17 PHE 49 HB2 0.07 0.02 0.03 -0.04 3.15 3.23 1sg7A17 PHE 49 HB3 0.20 0.09 0.19 -0.04 3.06 3.49 1sg7A17 PHE 49 HD2 -0.09 0.05 -0.43 -0.04 7.28 6.77 1sg7A17 PHE 49 HE2 -0.52 0.05 -0.03 -0.04 7.38 6.84 1sg7A17 PHE 49 HZ -0.23 -0.05 0.03 -0.04 7.32 7.03 1sg7A17 ASN 50 H 0.26 0.89 -0.02 -0.55 8.53 9.11 1sg7A17 ASN 50 HA 0.22 -0.01 0.38 -0.75 4.76 4.59 1sg7A17 ASN 50 HB2 0.08 0.14 0.13 -0.04 2.88 3.19 1sg7A17 ASN 50 HB3 0.03 -0.05 0.02 -0.04 2.79 2.74 1sg7A17 ASN 50 HD21 -0.42 -0.07 0.04 -0.04 7.03 6.55 1sg7A17 ASN 50 HD22 -0.22 0.06 -0.01 -0.04 7.74 7.53 1sg7A17 SER 51 H 0.11 0.47 -0.31 -0.55 8.46 8.18 1sg7A17 SER 51 HA 0.14 0.00 0.39 -0.75 4.49 4.26 1sg7A17 SER 51 HB2 0.06 0.18 0.20 -0.04 3.95 4.35 1sg7A17 SER 51 HB3 0.04 0.07 0.10 -0.04 3.93 4.10 1sg7A17 ALA 52 H 0.02 0.53 -0.16 -0.55 8.40 8.25 1sg7A17 ALA 52 HA 0.03 0.02 0.44 -0.75 4.34 4.06 1sg7A17 ALA 52 HB3 -0.10 0.02 0.07 -0.04 1.41 1.36 1sg7A17 TRP 53 H 0.13 0.52 -0.26 -0.55 7.97 7.81 1sg7A17 TRP 53 HA -0.21 -0.01 0.43 -0.75 4.62 4.08 1sg7A17 TRP 53 HB2 -0.19 -0.06 0.02 -0.04 3.23 2.97 1sg7A17 TRP 53 HB3 -0.00 0.08 0.26 -0.04 3.23 3.52 1sg7A17 TRP 53 HD1 0.03 -0.04 -0.03 -0.04 7.22 7.14 1sg7A17 TRP 53 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.10 1sg7A17 TRP 53 HE3 0.02 0.20 0.11 -0.04 7.59 7.88 1sg7A17 TRP 53 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.35 1sg7A17 TRP 53 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.08 1sg7A17 TRP 53 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.12 1sg7A17 ASP 54 H 0.49 0.90 0.07 -0.55 8.40 9.31 1sg7A17 ASP 54 HA -0.84 0.03 0.43 -0.75 4.63 3.50 1sg7A17 ASP 54 HB2 0.61 -0.00 0.09 -0.04 2.71 3.36 1sg7A17 ASP 54 HB3 0.17 0.06 0.07 -0.04 2.70 2.96 1sg7A17 GLN 55 H 0.03 0.54 -0.24 -0.55 8.47 8.26 1sg7A17 GLN 55 HA -0.04 0.02 0.46 -0.75 4.36 4.05 1sg7A17 GLN 55 HB2 0.03 0.07 0.22 -0.04 2.15 2.43 1sg7A17 GLN 55 HB3 -0.01 -0.10 0.03 -0.04 2.02 1.90 1sg7A17 GLN 55 HG2 0.00 -0.07 0.05 -0.04 2.40 2.34 1sg7A17 GLN 55 HG3 0.03 0.19 0.04 -0.04 2.39 2.61 1sg7A17 GLN 55 HE21 0.02 -0.00 -0.12 -0.04 6.97 6.82 1sg7A17 GLN 55 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.58 1sg7A17 TYR 56 H 0.01 0.34 -0.66 -0.55 8.29 7.43 1sg7A17 TYR 56 HA -0.11 -0.00 0.43 -0.75 4.56 4.12 1sg7A17 TYR 56 HB2 -0.17 0.39 0.28 -0.04 3.06 3.52 1sg7A17 TYR 56 HB3 -0.21 -0.11 0.27 -0.04 2.98 2.89 1sg7A17 TYR 56 HD2 -0.09 0.02 -0.08 -0.04 7.15 6.96 1sg7A17 TYR 56 HE2 -0.04 0.02 -0.09 -0.04 6.85 6.70 1sg7A17 LYS 57 H -0.12 0.88 -0.47 -0.55 8.42 8.15 1sg7A17 LYS 57 HA -0.13 0.03 0.44 -0.75 4.32 3.91 1sg7A17 LYS 57 HB2 -0.10 0.14 0.10 -0.04 1.87 1.97 1sg7A17 LYS 57 HB3 -0.09 -0.03 0.04 -0.04 1.79 1.67 1sg7A17 LYS 57 HG2 -0.14 -0.00 0.04 -0.04 1.46 1.32 1sg7A17 LYS 57 HG3 -0.09 0.04 0.05 -0.04 1.46 1.41 1sg7A17 LYS 57 HD2 -0.06 -0.01 0.04 -0.04 1.69 1.62 1sg7A17 LYS 57 HD3 -0.08 -0.04 0.10 -0.04 1.68 1.62 1sg7A17 LYS 57 HE2 -0.08 -0.03 0.03 -0.04 2.99 2.87 1sg7A17 LYS 57 HE3 -0.07 0.03 0.02 -0.04 2.99 2.93 1sg7A17 ASP 58 H -0.24 0.07 -0.56 -0.55 8.40 7.12 1sg7A17 ASP 58 HA -0.12 0.13 0.49 -0.75 4.63 4.38 1sg7A17 ASP 58 HB2 -0.28 0.03 0.06 -0.04 2.71 2.47 1sg7A17 ASP 58 HB3 -0.33 -0.00 -0.10 -0.04 2.70 2.23 1sg7A17 LYS 59 H -0.14 0.21 -0.24 -0.55 8.42 7.69 1sg7A17 LYS 59 HA -0.03 0.07 0.26 -0.75 4.32 3.87 1sg7A17 LYS 59 HB2 -0.06 0.24 -0.34 -0.04 1.87 1.67 1sg7A17 LYS 59 HB3 0.02 -0.01 0.03 -0.04 1.79 1.78 1sg7A17 LYS 59 HG2 0.02 -0.10 0.09 -0.04 1.46 1.43 1sg7A17 LYS 59 HG3 0.01 -0.13 0.08 -0.04 1.46 1.38 1sg7A17 LYS 59 HD2 -0.03 0.22 0.15 -0.04 1.69 1.99 1sg7A17 LYS 59 HD3 -0.02 0.02 0.05 -0.04 1.68 1.69 1sg7A17 LYS 59 HE2 -0.01 0.05 0.05 -0.04 2.99 3.04 1sg7A17 LYS 59 HE3 0.00 -0.28 0.09 -0.04 2.99 2.76 1sg7A17 GLU 60 H -0.01 0.27 0.11 -0.55 8.60 8.42 1sg7A17 GLU 60 HA 0.16 0.04 0.63 -0.75 4.29 4.38 1sg7A17 GLU 60 HB2 -0.22 -0.03 0.03 -0.04 2.09 1.83 1sg7A17 GLU 60 HB3 -0.01 0.16 0.23 -0.04 1.99 2.33 1sg7A17 GLU 60 HG2 -0.20 0.13 -0.13 -0.04 2.34 2.10 1sg7A17 GLU 60 HG3 -0.10 -0.31 0.18 -0.04 2.34 2.07 1sg7A17 ASP 61 H -0.05 0.14 -0.04 -0.55 8.40 7.91 1sg7A17 ASP 61 HA 0.00 0.21 0.82 -0.75 4.63 4.91 1sg7A17 ASP 61 HB2 -0.04 0.01 0.01 -0.04 2.71 2.65 1sg7A17 ASP 61 HB3 -0.03 0.01 0.13 -0.04 2.70 2.76 1sg7A17 ARG 62 H 0.01 0.15 -0.79 -0.55 8.46 7.28 1sg7A17 ARG 62 HA 0.00 0.29 0.83 -0.75 4.34 4.70 1sg7A17 ARG 62 HB2 0.01 -0.16 0.12 -0.04 1.90 1.83 1sg7A17 ARG 62 HB3 -0.00 0.09 0.10 -0.04 1.80 1.94 1sg7A17 ARG 62 HG2 -0.01 -0.21 -0.34 -0.04 1.67 1.07 1sg7A17 ARG 62 HG3 -0.02 0.12 -0.02 -0.04 1.67 1.72 1sg7A17 ARG 62 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.14 1sg7A17 ARG 62 HD3 -0.02 0.05 -0.43 -0.04 3.22 2.79 1sg7A17 ARG 63 H 0.01 0.10 0.11 -0.55 8.46 8.13 1sg7A17 ARG 63 HA 0.01 0.26 0.83 -0.75 4.34 4.69 1sg7A17 ARG 63 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 1sg7A17 ARG 63 HB3 0.01 0.05 0.05 -0.04 1.80 1.86 1sg7A17 ARG 63 HG2 0.01 -0.02 0.11 -0.04 1.67 1.73 1sg7A17 ARG 63 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 1sg7A17 ARG 63 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1sg7A17 ARG 63 HD3 0.01 0.03 0.02 -0.04 3.22 3.23 1sg7A17 ASP 64 H 0.03 0.07 0.02 -0.55 8.40 7.97 1sg7A17 ASP 64 HA 0.03 0.22 0.89 -0.75 4.63 5.01 1sg7A17 ASP 64 HB2 0.04 -0.04 0.19 -0.04 2.71 2.86 1sg7A17 ASP 64 HB3 0.03 0.05 0.07 -0.04 2.70 2.80 1sg7A17 ASP 65 H 0.03 0.33 -0.44 -0.55 8.40 7.77 1sg7A17 ASP 65 HA 0.02 0.40 0.51 -0.75 4.63 4.81 1sg7A17 ASP 65 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 1sg7A17 ASP 65 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 1sg7A17 ALA 66 H 0.03 0.12 -0.26 -0.55 8.40 7.74 1sg7A17 ALA 66 HA 0.04 0.07 0.37 -0.75 4.34 4.07 1sg7A17 ALA 66 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1sg7A17 SER 67 H 0.02 0.19 -0.28 -0.55 8.46 7.85 1sg7A17 SER 67 HA 0.01 0.00 0.35 -0.75 4.49 4.10 1sg7A17 SER 67 HB2 0.07 -0.05 0.15 -0.04 3.95 4.08 1sg7A17 SER 67 HB3 0.16 0.16 0.12 -0.04 3.93 4.33 1sg7A17 ARG 68 H -0.15 0.31 -0.26 -0.55 8.46 7.81 1sg7A17 ARG 68 HA -2.44 0.00 0.41 -0.75 4.34 1.55 1sg7A17 ARG 68 HB2 -0.16 -0.02 0.24 -0.04 1.90 1.92 1sg7A17 ARG 68 HB3 -0.17 0.22 0.33 -0.04 1.80 2.14 1sg7A17 ARG 68 HG2 -0.51 -0.01 0.10 -0.04 1.67 1.21 1sg7A17 ARG 68 HG3 -0.20 0.01 0.15 -0.04 1.67 1.60 1sg7A17 ARG 68 HD2 -0.07 -0.00 -0.46 -0.04 3.22 2.65 1sg7A17 ARG 68 HD3 0.03 -0.05 0.00 -0.04 3.22 3.16 1sg7A17 GLU 69 H -0.08 0.50 0.05 -0.55 8.60 8.52 1sg7A17 GLU 69 HA 0.10 -0.01 0.35 -0.75 4.29 3.98 1sg7A17 GLU 69 HB2 0.16 0.01 0.12 -0.04 2.09 2.34 1sg7A17 GLU 69 HB3 0.13 0.07 0.18 -0.04 1.99 2.33 1sg7A17 GLU 69 HG2 0.52 -0.00 -0.18 -0.04 2.34 2.64 1sg7A17 GLU 69 HG3 0.41 -0.03 0.02 -0.04 2.34 2.71 1sg7A17 GLU 70 H 0.01 0.98 -0.16 -0.55 8.60 8.89 1sg7A17 GLU 70 HA 0.16 -0.04 0.35 -0.75 4.29 4.00 1sg7A17 GLU 70 HB2 0.03 -0.01 0.02 -0.04 2.09 2.09 1sg7A17 GLU 70 HB3 -0.01 0.14 0.24 -0.04 1.99 2.32 1sg7A17 GLU 70 HG2 0.04 -0.01 -0.05 -0.04 2.34 2.28 1sg7A17 GLU 70 HG3 0.06 -0.04 -0.09 -0.04 2.34 2.22 1sg7A17 THR 71 H -0.14 0.87 0.11 -0.55 8.28 8.57 1sg7A17 THR 71 HA 0.02 -0.05 0.40 -0.75 4.39 4.01 1sg7A17 THR 71 HB -0.34 0.15 0.20 -0.04 4.32 4.28 1sg7A17 THR 71 HG23 0.14 -0.03 -0.07 -0.04 1.22 1.22 1sg7A17 ALA 72 H -0.37 0.83 -0.13 -0.55 8.40 8.18 1sg7A17 ALA 72 HA -0.38 -0.06 0.40 -0.75 4.34 3.54 1sg7A17 ALA 72 HB3 -1.80 0.02 0.06 -0.04 1.41 -0.35 1sg7A17 HIS 73 H 0.06 0.73 -0.16 -0.55 8.41 8.49 1sg7A17 HIS 73 HA 0.49 -0.08 0.38 -0.75 4.63 4.66 1sg7A17 HIS 73 HB2 0.22 0.35 0.29 -0.04 3.26 4.08 1sg7A17 HIS 73 HB3 0.41 -0.08 -0.01 -0.04 3.20 3.48 1sg7A17 HIS 73 HD2 0.56 -0.04 0.01 -0.04 6.97 7.46 1sg7A17 HIS 73 HE1 0.15 -0.03 -0.05 -0.04 7.75 7.78 1sg7A17 LYS 74 H 0.18 0.59 -0.07 -0.55 8.42 8.55 1sg7A17 LYS 74 HA 0.20 -0.03 0.39 -0.75 4.32 4.13 1sg7A17 LYS 74 HB2 0.06 0.17 0.26 -0.04 1.87 2.32 1sg7A17 LYS 74 HB3 0.07 -0.06 0.01 -0.04 1.79 1.77 1sg7A17 LYS 74 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 1sg7A17 LYS 74 HG3 0.12 -0.04 0.01 -0.04 1.46 1.51 1sg7A17 LYS 74 HD2 0.07 -0.05 -0.16 -0.04 1.69 1.51 1sg7A17 LYS 74 HD3 0.06 0.04 -0.29 -0.04 1.68 1.45 1sg7A17 LYS 74 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 1sg7A17 LYS 74 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 1sg7A17 VAL 75 H -0.01 0.80 -0.04 -0.55 8.24 8.44 1sg7A17 VAL 75 HA 0.00 0.01 0.46 -0.75 4.13 3.85 1sg7A17 VAL 75 HB -0.09 0.06 0.17 -0.04 2.12 2.21 1sg7A17 VAL 75 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1sg7A17 VAL 75 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 1sg7A17 ALA 76 H -0.13 0.91 0.07 -0.55 8.40 8.70 1sg7A17 ALA 76 HA -0.21 -0.06 0.33 -0.75 4.34 3.64 1sg7A17 ALA 76 HB3 -0.64 -0.03 0.14 -0.04 1.41 0.84 1sg7A17 TRP 77 H -0.19 0.60 -0.36 -0.55 7.97 7.47 1sg7A17 TRP 77 HA -0.37 -0.05 0.41 -0.75 4.62 3.85 1sg7A17 TRP 77 HB2 -0.10 0.24 0.16 -0.04 3.23 3.48 1sg7A17 TRP 77 HB3 -0.10 -0.04 -0.03 -0.04 3.23 3.02 1sg7A17 TRP 77 HD1 0.13 0.16 -0.10 -0.04 7.22 7.37 1sg7A17 TRP 77 HE1 0.28 -0.05 -0.06 -0.04 10.20 10.33 1sg7A17 TRP 77 HE3 -0.76 -0.06 -0.01 -0.04 7.59 6.71 1sg7A17 TRP 77 HZ2 0.04 0.00 -0.09 -0.04 7.44 7.35 1sg7A17 TRP 77 HZ3 -3.15 -0.01 -0.15 -0.04 7.13 3.78 1sg7A17 TRP 77 HH2 -0.41 0.06 -0.08 -0.04 7.19 6.72 1sg7A17 ALA 78 H 0.08 0.47 -0.19 -0.55 8.40 8.22 1sg7A17 ALA 78 HA 0.11 -0.02 0.35 -0.75 4.34 4.03 1sg7A17 ALA 78 HB3 0.02 0.05 0.16 -0.04 1.41 1.60 1sg7A17 ALA 79 H -0.04 0.46 -0.31 -0.55 8.40 7.96 1sg7A17 ALA 79 HA 0.03 0.02 0.44 -0.75 4.34 4.07 1sg7A17 ALA 79 HB3 -0.05 0.00 0.03 -0.04 1.41 1.36 1sg7A17 VAL 80 H -0.09 0.55 -0.07 -0.55 8.24 8.07 1sg7A17 VAL 80 HA 0.05 -0.06 0.42 -0.75 4.13 3.78 1sg7A17 VAL 80 HB -0.19 0.10 0.23 -0.04 2.12 2.23 1sg7A17 VAL 80 HG13 -0.40 -0.03 -0.16 -0.04 0.97 0.34 1sg7A17 VAL 80 HG23 -0.38 -0.00 -0.01 -0.04 0.95 0.51 1sg7A17 LYS 81 H 0.16 1.10 0.08 -0.55 8.42 9.21 1sg7A17 LYS 81 HA 0.50 0.16 0.44 -0.75 4.32 4.67 1sg7A17 LYS 81 HB2 0.23 0.07 0.04 -0.04 1.87 2.16 1sg7A17 LYS 81 HB3 0.35 -0.07 0.12 -0.04 1.79 2.16 1sg7A17 LYS 81 HG2 0.38 -0.07 -0.01 -0.04 1.46 1.71 1sg7A17 LYS 81 HG3 0.27 0.18 -0.15 -0.04 1.46 1.72 1sg7A17 LYS 81 HD2 0.18 -0.00 -0.07 -0.04 1.69 1.76 1sg7A17 LYS 81 HD3 0.33 -0.02 -0.01 -0.04 1.68 1.94 1sg7A17 LYS 81 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.95 1sg7A17 LYS 81 HE3 0.04 -0.02 -0.10 -0.04 2.99 2.87 1sg7A17 HIS 82 H 0.23 0.17 -0.90 -0.55 8.41 7.36 1sg7A17 HIS 82 HA 0.08 0.06 0.68 -0.75 4.63 4.69 1sg7A17 HIS 82 HB2 0.05 0.23 0.18 -0.04 3.26 3.68 1sg7A17 HIS 82 HB3 0.04 0.03 0.18 -0.04 3.20 3.40 1sg7A17 HIS 82 HD2 0.02 -0.03 -0.04 -0.04 6.97 6.88 1sg7A17 HIS 82 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 1sg7A17 GLU 83 H 0.18 0.56 0.19 -0.55 8.60 8.98 1sg7A17 GLU 83 HA -0.09 0.02 0.78 -0.75 4.29 4.24 1sg7A17 GLU 83 HB2 0.16 -0.05 0.01 -0.04 2.09 2.17 1sg7A17 GLU 83 HB3 -0.06 0.03 0.12 -0.04 1.99 2.04 1sg7A17 GLU 83 HG2 0.12 -0.07 -0.02 -0.04 2.34 2.34 1sg7A17 GLU 83 HG3 0.11 0.18 0.08 -0.04 2.34 2.67 1sg7A17 TYR 84 H 0.23 0.67 0.04 -0.55 8.29 8.68 1sg7A17 TYR 84 HA 0.05 -0.04 0.95 -0.75 4.56 4.77 1sg7A17 TYR 84 HB2 0.09 0.14 -0.01 -0.04 3.06 3.24 1sg7A17 TYR 84 HB3 0.27 -0.07 -0.22 -0.04 2.98 2.92 1sg7A17 TYR 84 HD2 0.06 -0.01 -0.33 -0.04 7.15 6.83 1sg7A17 TYR 84 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.65 1sg7A17 ALA 85 H 0.04 0.90 0.34 -0.55 8.40 9.14 1sg7A17 ALA 85 HA 0.27 0.22 0.96 -0.75 4.34 5.04 1sg7A17 ALA 85 HB3 -0.21 0.04 -0.03 -0.04 1.41 1.17 1sg7A17 LYS 86 H -0.38 0.20 0.15 -0.55 8.42 7.83 1sg7A17 LYS 86 HA -0.70 0.23 0.99 -0.75 4.32 4.09 1sg7A17 LYS 86 HB2 -4.12 -0.06 -0.02 -0.04 1.87 -2.37 1sg7A17 LYS 86 HB3 -1.04 0.01 0.13 -0.04 1.79 0.85 1sg7A17 LYS 86 HG2 -0.60 0.07 -0.19 -0.04 1.46 0.70 1sg7A17 LYS 86 HG3 -1.40 -0.02 -0.31 -0.04 1.46 -0.32 1sg7A17 LYS 86 HD2 -0.20 -0.02 -0.18 -0.04 1.69 1.25 1sg7A17 LYS 86 HD3 -0.77 -0.03 -0.10 -0.04 1.68 0.74 1sg7A17 LYS 86 HE2 -0.30 0.09 -0.17 -0.04 2.99 2.57 1sg7A17 LYS 86 HE3 -0.15 0.01 -0.08 -0.04 2.99 2.73 1sg7A17 GLY 87 H -0.07 0.49 0.32 -0.55 8.43 8.62 1sg7A17 GLY 87 HA2 0.01 0.11 0.33 -0.51 4.01 3.95 1sg7A17 GLY 87 HA3 -0.06 -0.04 0.38 -0.51 4.01 3.78 1sg7A17 ASP 88 H -0.06 0.12 0.10 -0.55 8.40 8.01 1sg7A17 ASP 88 HA -0.08 0.24 0.59 -0.75 4.63 4.63 1sg7A17 ASP 88 HB2 -0.04 0.03 0.22 -0.04 2.71 2.88 1sg7A17 ASP 88 HB3 -0.04 0.02 0.10 -0.04 2.70 2.74 1sg7A17 ASP 89 H -0.10 0.11 -0.89 -0.55 8.40 6.98 1sg7A17 ASP 89 HA -0.04 0.25 0.90 -0.75 4.63 4.98 1sg7A17 ASP 89 HB2 -0.03 -0.24 0.12 -0.04 2.71 2.52 1sg7A17 ASP 89 HB3 -0.02 0.08 0.03 -0.04 2.70 2.75 1sg7A17 ASP 90 H -0.03 -0.05 0.14 -0.55 8.40 7.91 1sg7A17 ASP 90 HA -0.06 0.12 0.34 -0.75 4.63 4.28 1sg7A17 ASP 90 HB2 0.01 -0.05 -0.37 -0.04 2.71 2.26 1sg7A17 ASP 90 HB3 0.07 0.02 0.14 -0.04 2.70 2.89 1sg7A17 LYS 91 H -0.07 -0.09 0.21 -0.55 8.42 7.92 1sg7A17 LYS 91 HA 0.33 0.28 0.99 -0.75 4.32 5.17 1sg7A17 LYS 91 HB2 0.06 -0.18 0.09 -0.04 1.87 1.80 1sg7A17 LYS 91 HB3 0.15 0.12 0.07 -0.04 1.79 2.09 1sg7A17 LYS 91 HG2 0.19 0.11 0.20 -0.04 1.46 1.92 1sg7A17 LYS 91 HG3 0.12 0.01 -0.12 -0.04 1.46 1.43 1sg7A17 LYS 91 HD2 0.08 -0.06 0.00 -0.04 1.69 1.67 1sg7A17 LYS 91 HD3 0.11 0.05 -0.01 -0.04 1.68 1.79 1sg7A17 LYS 91 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 1sg7A17 LYS 91 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.91 1sg7A17 TRP 92 H 0.54 0.53 0.27 -0.55 7.97 8.76 1sg7A17 TRP 92 HA 0.28 0.30 1.22 -0.75 4.62 5.67 1sg7A17 TRP 92 HB2 0.19 0.00 -0.12 -0.04 3.23 3.26 1sg7A17 TRP 92 HB3 0.26 -0.03 -0.27 -0.04 3.23 3.15 1sg7A17 TRP 92 HD1 0.25 -0.01 -0.26 -0.04 7.22 7.15 1sg7A17 TRP 92 HE1 0.23 0.07 -0.21 -0.04 10.20 10.24 1sg7A17 TRP 92 HE3 0.24 0.02 -0.63 -0.04 7.59 7.18 1sg7A17 TRP 92 HZ2 -0.45 0.00 -0.09 -0.04 7.44 6.85 1sg7A17 TRP 92 HZ3 0.17 0.10 -0.01 -0.04 7.13 7.34 1sg7A17 TRP 92 HH2 -0.09 0.01 -0.04 -0.04 7.19 7.02 1sg7A17 HIS 93 H 0.36 0.78 0.40 -0.55 8.41 9.41 1sg7A17 HIS 93 HA 0.34 0.07 0.84 -0.75 4.63 5.12 1sg7A17 HIS 93 HB2 0.10 0.05 0.05 -0.04 3.26 3.43 1sg7A17 HIS 93 HB3 0.13 0.02 -0.05 -0.04 3.20 3.26 1sg7A17 HIS 93 HD2 0.04 0.08 -0.10 -0.04 6.97 6.94 1sg7A17 HIS 93 HE1 -0.01 -0.01 -0.26 -0.04 7.75 7.42 1sg7A17 LYS 94 H 0.19 0.05 0.18 -0.55 8.42 8.28 1sg7A17 LYS 94 HA -1.19 0.11 0.71 -0.75 4.32 3.19 1sg7A17 LYS 94 HB2 -0.61 -0.20 0.15 -0.04 1.87 1.17 1sg7A17 LYS 94 HB3 -0.25 -0.02 0.10 -0.04 1.79 1.58 1sg7A17 LYS 94 HG2 -0.47 0.35 -0.13 -0.04 1.46 1.18 1sg7A17 LYS 94 HG3 -1.51 -0.11 -0.01 -0.04 1.46 -0.20 1sg7A17 LYS 94 HD2 -0.05 -0.20 -0.02 -0.04 1.69 1.38 1sg7A17 LYS 94 HD3 -0.11 -0.02 -0.07 -0.04 1.68 1.44 1sg7A17 LYS 94 HE2 -0.13 0.21 -0.02 -0.04 2.99 3.00 1sg7A17 LYS 94 HE3 0.13 -0.15 -0.06 -0.04 2.99 2.87 1sg7A17 LYS 95 H -0.30 0.44 0.08 -0.55 8.42 8.09 1sg7A17 LYS 95 HA -0.13 0.04 0.51 -0.75 4.32 3.99 1sg7A17 LYS 95 HB2 -0.10 0.03 -0.32 -0.04 1.87 1.44 1sg7A17 LYS 95 HB3 -0.09 -0.00 -0.03 -0.04 1.79 1.62 1sg7A17 LYS 95 HG2 -0.21 -0.03 -0.14 -0.04 1.46 1.05 1sg7A17 LYS 95 HG3 -0.03 0.14 -0.31 -0.04 1.46 1.22 1sg7A17 LYS 95 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.53 1sg7A17 LYS 95 HD3 -0.08 -0.05 -0.06 -0.04 1.68 1.45 1sg7A17 LYS 95 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1sg7A17 LYS 95 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 1sg7A17 SER 96 H -0.14 0.17 0.06 -0.55 8.46 8.00 1sg7A17 SER 96 HA -0.07 0.19 0.55 -0.75 4.49 4.41 1sg7A17 SER 96 HB2 -0.14 0.12 0.12 -0.04 3.95 4.01 1sg7A17 SER 96 HB3 -0.09 -0.02 0.09 -0.04 3.93 3.87