============================================================================= 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 5.765 -2.949 3.019 -99.200 -91.000 HIS 14 0.900 20.916 -2.374 3.505 -99.200 -91.000 HIS 19 0.900 8.190 11.251 6.769 -99.200 -91.000 TYR 24 0.840 8.061 1.213 -0.494 -99.200 -91.000 PHE 28 1.000 2.516 -2.428 -0.037 -99.200 -91.000 TRP 32 1.040 -2.984 -4.281 2.235 -99.200 -91.000 TRP6 32 1.020 -4.404 -3.564 3.977 -99.200 -91.000 TYR 35 0.840 -4.674 -3.659 -6.191 -99.200 -91.000 HIS 52 0.900 6.370 -4.005 -2.827 -99.200 -91.000 TRP 56 1.040 9.496 1.505 -4.850 -99.200 -91.000 TRP6 56 1.020 11.564 2.500 -4.303 -99.200 -91.000 HIS 61 0.900 4.886 14.058 -5.326 -99.200 -91.000 TYR 63 0.840 12.617 10.422 1.443 -99.200 -91.000 TRP 71 1.040 15.524 5.588 -4.078 -99.200 -91.000 TRP6 71 1.020 14.026 6.538 -5.633 -99.200 -91.000 HIS 72 0.900 18.896 12.602 -3.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg7A2 PRO 22 HA -0.25 -0.03 0.13 -0.51 4.44 3.79 1sg7A2 PRO 22 HB2 -1.39 -0.01 -0.15 -0.04 2.28 0.69 1sg7A2 PRO 22 HB3 -0.35 -0.01 0.02 -0.04 2.02 1.63 1sg7A2 PRO 22 HG2 -0.36 -0.00 -0.02 -0.04 2.03 1.60 1sg7A2 PRO 22 HG3 -0.05 -0.00 0.01 -0.04 2.03 1.94 1sg7A2 PRO 22 HD2 -0.52 -0.04 0.02 -0.04 3.68 3.09 1sg7A2 PRO 22 HD3 -0.24 0.04 0.01 -0.04 3.65 3.41 1sg7A2 TYR 23 H -0.54 0.27 0.05 -0.55 8.29 7.52 1sg7A2 TYR 23 HA -0.23 0.13 0.83 -0.75 4.56 4.53 1sg7A2 TYR 23 HB2 -0.28 0.07 -0.04 -0.04 3.06 2.76 1sg7A2 TYR 23 HB3 -0.24 -0.12 -0.12 -0.04 2.98 2.46 1sg7A2 TYR 23 HD2 -0.39 0.11 -0.29 -0.04 7.15 6.54 1sg7A2 TYR 23 HE2 -0.70 0.07 -0.12 -0.04 6.85 6.07 1sg7A2 LYS 24 H -0.03 -0.09 0.09 -0.55 8.42 7.84 1sg7A2 LYS 24 HA -0.10 0.31 0.95 -0.75 4.32 4.73 1sg7A2 LYS 24 HB2 -0.06 -0.10 0.06 -0.04 1.87 1.73 1sg7A2 LYS 24 HB3 -0.06 0.05 -0.02 -0.04 1.79 1.72 1sg7A2 LYS 24 HG2 -0.09 -0.02 -0.41 -0.04 1.46 0.89 1sg7A2 LYS 24 HG3 -0.06 0.01 -0.09 -0.04 1.46 1.28 1sg7A2 LYS 24 HD2 -0.11 0.05 0.06 -0.04 1.69 1.65 1sg7A2 LYS 24 HD3 -0.13 0.04 -0.13 -0.04 1.68 1.42 1sg7A2 LYS 24 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1sg7A2 LYS 24 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1sg7A2 THR 25 H -0.07 -0.19 0.12 -0.55 8.28 7.59 1sg7A2 THR 25 HA -0.05 0.34 0.97 -0.75 4.39 4.90 1sg7A2 THR 25 HB -0.05 0.08 0.04 -0.04 4.32 4.35 1sg7A2 THR 25 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.96 1sg7A2 LYS 26 H -0.11 -0.12 0.16 -0.55 8.42 7.80 1sg7A2 LYS 26 HA -0.21 0.14 0.34 -0.75 4.32 3.84 1sg7A2 LYS 26 HB2 -0.09 0.04 -0.44 -0.04 1.87 1.34 1sg7A2 LYS 26 HB3 -0.13 0.05 -0.06 -0.04 1.79 1.61 1sg7A2 LYS 26 HG2 -0.19 -0.11 -0.25 -0.04 1.46 0.87 1sg7A2 LYS 26 HG3 -0.11 0.19 0.01 -0.04 1.46 1.51 1sg7A2 LYS 26 HD2 -0.09 0.04 -0.03 -0.04 1.69 1.57 1sg7A2 LYS 26 HD3 -0.09 -0.20 0.02 -0.04 1.68 1.37 1sg7A2 LYS 26 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1sg7A2 LYS 26 HE3 -0.03 0.08 0.00 -0.04 2.99 3.00 1sg7A2 SER 27 H -0.11 0.16 0.16 -0.55 8.46 8.13 1sg7A2 SER 27 HA -0.15 0.17 0.41 -0.75 4.49 4.17 1sg7A2 SER 27 HB2 -0.08 0.10 0.06 -0.04 3.95 3.98 1sg7A2 SER 27 HB3 -0.09 0.07 0.13 -0.04 3.93 3.99 1sg7A2 ASP 28 H -0.13 -0.31 -0.43 -0.55 8.40 6.99 1sg7A2 ASP 28 HA -0.06 0.14 0.41 -0.75 4.63 4.36 1sg7A2 ASP 28 HB2 -0.04 -0.29 0.11 -0.04 2.71 2.45 1sg7A2 ASP 28 HB3 0.06 0.34 0.18 -0.04 2.70 3.23 1sg7A2 LEU 29 H -0.36 0.34 -0.48 -0.55 8.37 7.33 1sg7A2 LEU 29 HA -1.13 0.02 0.29 -0.75 4.35 2.78 1sg7A2 LEU 29 HB2 -0.51 0.05 0.04 -0.04 1.64 1.17 1sg7A2 LEU 29 HB3 -0.87 -0.02 0.08 -0.04 1.64 0.79 1sg7A2 LEU 29 HG -0.68 -0.02 0.11 -0.04 1.64 1.01 1sg7A2 LEU 29 HD13 -0.56 -0.01 0.08 -0.04 0.93 0.39 1sg7A2 LEU 29 HD23 -1.61 -0.02 -0.04 -0.04 0.89 -0.82 1sg7A2 PRO 30 HA -0.01 0.12 0.47 -0.51 4.44 4.51 1sg7A2 PRO 30 HB2 -0.00 -0.11 0.02 -0.04 2.28 2.14 1sg7A2 PRO 30 HB3 0.08 0.07 0.10 -0.04 2.02 2.23 1sg7A2 PRO 30 HG2 0.17 0.07 0.05 -0.04 2.03 2.28 1sg7A2 PRO 30 HG3 0.32 0.11 0.07 -0.04 2.03 2.48 1sg7A2 PRO 30 HD2 -0.73 0.05 0.16 -0.04 3.68 3.13 1sg7A2 PRO 30 HD3 -0.56 0.15 0.18 -0.04 3.65 3.37 1sg7A2 GLU 31 H -0.00 0.23 0.21 -0.55 8.60 8.49 1sg7A2 GLU 31 HA 0.02 0.13 0.40 -0.75 4.29 4.09 1sg7A2 GLU 31 HB2 0.10 0.06 0.06 -0.04 2.09 2.26 1sg7A2 GLU 31 HB3 0.04 0.08 0.17 -0.04 1.99 2.23 1sg7A2 GLU 31 HG2 0.03 -0.33 0.15 -0.04 2.34 2.14 1sg7A2 GLU 31 HG3 0.02 0.07 -0.01 -0.04 2.34 2.38 1sg7A2 SER 32 H 0.05 0.09 -0.19 -0.55 8.46 7.86 1sg7A2 SER 32 HA 0.10 0.14 0.32 -0.75 4.49 4.30 1sg7A2 SER 32 HB2 0.15 0.08 0.04 -0.04 3.95 4.18 1sg7A2 SER 32 HB3 0.07 0.02 0.06 -0.04 3.93 4.04 1sg7A2 VAL 33 H -0.02 0.31 -0.88 -0.55 8.24 7.10 1sg7A2 VAL 33 HA 0.02 0.17 0.73 -0.75 4.13 4.30 1sg7A2 VAL 33 HB -0.44 0.16 0.15 -0.04 2.12 1.94 1sg7A2 VAL 33 HG13 -1.26 -0.01 -0.11 -0.04 0.97 -0.45 1sg7A2 VAL 33 HG23 -0.08 -0.03 -0.07 -0.04 0.95 0.74 1sg7A2 LYS 34 H -0.18 0.73 0.11 -0.55 8.42 8.53 1sg7A2 LYS 34 HA -0.22 0.09 0.46 -0.75 4.32 3.89 1sg7A2 LYS 34 HB2 -0.12 0.02 0.03 -0.04 1.87 1.76 1sg7A2 LYS 34 HB3 -0.17 -0.03 0.05 -0.04 1.79 1.60 1sg7A2 LYS 34 HG2 -0.29 -0.05 -0.03 -0.04 1.46 1.05 1sg7A2 LYS 34 HG3 -0.30 -0.01 -0.21 -0.04 1.46 0.91 1sg7A2 LYS 34 HD2 -0.16 -0.17 0.06 -0.04 1.69 1.38 1sg7A2 LYS 34 HD3 -0.22 0.06 -0.17 -0.04 1.68 1.30 1sg7A2 LYS 34 HE2 -0.11 -0.17 -0.77 -0.04 2.99 1.90 1sg7A2 LYS 34 HE3 -0.08 -0.12 -0.06 -0.04 2.99 2.69 1sg7A2 HIS 35 H 0.07 0.56 -0.22 -0.55 8.41 8.27 1sg7A2 HIS 35 HA 0.00 0.07 0.51 -0.75 4.63 4.45 1sg7A2 HIS 35 HB2 0.01 0.41 0.12 -0.04 3.26 3.77 1sg7A2 HIS 35 HB3 0.04 -0.02 0.06 -0.04 3.20 3.23 1sg7A2 HIS 35 HD2 -0.01 -0.06 0.00 -0.04 6.97 6.86 1sg7A2 HIS 35 HE1 0.01 -0.02 0.00 -0.04 7.75 7.69 1sg7A2 VAL 36 H 0.05 0.08 -0.88 -0.55 8.24 6.95 1sg7A2 VAL 36 HA 0.22 0.08 0.78 -0.75 4.13 4.45 1sg7A2 VAL 36 HB 0.65 -0.18 0.06 -0.04 2.12 2.61 1sg7A2 VAL 36 HG13 0.26 0.24 -0.10 -0.04 0.97 1.33 1sg7A2 VAL 36 HG23 0.26 -0.06 -0.02 -0.04 0.95 1.09 1sg7A2 LEU 37 H -0.04 0.57 0.22 -0.55 8.37 8.57 1sg7A2 LEU 37 HA -0.05 0.07 0.70 -0.75 4.35 4.32 1sg7A2 LEU 37 HB2 -0.36 0.24 0.06 -0.04 1.64 1.54 1sg7A2 LEU 37 HB3 -0.37 -0.06 -0.13 -0.04 1.64 1.03 1sg7A2 LEU 37 HG -0.60 -0.12 -0.14 -0.04 1.64 0.75 1sg7A2 LEU 37 HD13 -0.50 -0.00 -0.18 -0.04 0.93 0.21 1sg7A2 LEU 37 HD23 -0.81 -0.01 -0.12 -0.04 0.89 -0.09 1sg7A2 PRO 38 HA 0.02 0.16 0.33 -0.51 4.44 4.45 1sg7A2 PRO 38 HB2 0.20 -0.15 0.04 -0.04 2.28 2.33 1sg7A2 PRO 38 HB3 0.19 0.04 0.21 -0.04 2.02 2.42 1sg7A2 PRO 38 HG2 0.60 -0.17 0.01 -0.04 2.03 2.43 1sg7A2 PRO 38 HG3 0.25 0.36 0.18 -0.04 2.03 2.78 1sg7A2 PRO 38 HD2 -0.63 -0.04 0.04 -0.04 3.68 3.01 1sg7A2 PRO 38 HD3 0.13 0.33 0.22 -0.04 3.65 4.29 1sg7A2 SER 39 H 0.06 0.16 0.16 -0.55 8.46 8.29 1sg7A2 SER 39 HA -0.03 0.16 0.44 -0.75 4.49 4.30 1sg7A2 SER 39 HB2 0.04 0.06 0.07 -0.04 3.95 4.08 1sg7A2 SER 39 HB3 0.02 0.09 0.16 -0.04 3.93 4.17 1sg7A2 HIS 40 H 0.20 0.18 0.08 -0.55 8.41 8.32 1sg7A2 HIS 40 HA -0.00 0.07 0.38 -0.75 4.63 4.32 1sg7A2 HIS 40 HB2 0.07 0.04 0.12 -0.04 3.26 3.46 1sg7A2 HIS 40 HB3 0.22 0.05 0.00 -0.04 3.20 3.43 1sg7A2 HIS 40 HD2 0.08 0.05 -0.04 -0.04 6.97 7.03 1sg7A2 HIS 40 HE1 0.01 0.04 -0.02 -0.04 7.75 7.73 1sg7A2 ALA 41 H -0.21 0.08 -1.03 -0.55 8.40 6.69 1sg7A2 ALA 41 HA -0.50 0.10 0.37 -0.75 4.34 3.56 1sg7A2 ALA 41 HB3 -1.32 0.03 -0.11 -0.04 1.41 -0.03 1sg7A2 GLN 42 H -0.27 0.56 -0.16 -0.55 8.47 8.06 1sg7A2 GLN 42 HA -0.36 0.04 0.42 -0.75 4.36 3.71 1sg7A2 GLN 42 HB2 -0.19 0.03 0.10 -0.04 2.15 2.05 1sg7A2 GLN 42 HB3 -0.31 -0.02 0.05 -0.04 2.02 1.69 1sg7A2 GLN 42 HG2 -0.30 -0.06 0.01 -0.04 2.40 2.01 1sg7A2 GLN 42 HG3 -0.29 -0.00 0.02 -0.04 2.39 2.08 1sg7A2 GLN 42 HE21 -0.16 0.56 0.14 -0.04 6.97 7.46 1sg7A2 GLN 42 HE22 -0.11 -0.23 -0.07 -0.04 7.69 7.24 1sg7A2 ASP 43 H -0.15 0.22 -0.26 -0.55 8.40 7.67 1sg7A2 ASP 43 HA -0.09 0.08 0.40 -0.75 4.63 4.27 1sg7A2 ASP 43 HB2 0.04 -0.03 0.10 -0.04 2.71 2.79 1sg7A2 ASP 43 HB3 -0.06 0.11 0.05 -0.04 2.70 2.76 1sg7A2 ILE 44 H -0.29 0.38 -0.36 -0.55 8.25 7.43 1sg7A2 ILE 44 HA -0.15 0.02 0.33 -0.75 4.18 3.63 1sg7A2 ILE 44 HB -0.21 0.11 0.20 -0.04 1.89 1.95 1sg7A2 ILE 44 HG12 -0.23 -0.03 -0.00 -0.04 1.49 1.18 1sg7A2 ILE 44 HG13 -0.73 0.23 0.10 -0.04 1.21 0.76 1sg7A2 ILE 44 HG23 -0.07 -0.00 -0.32 -0.04 0.93 0.50 1sg7A2 ILE 44 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.82 1sg7A2 TYR 45 H -0.16 0.85 -0.06 -0.55 8.29 8.37 1sg7A2 TYR 45 HA -0.26 0.08 0.35 -0.75 4.56 3.96 1sg7A2 TYR 45 HB2 -0.55 0.11 0.09 -0.04 3.06 2.67 1sg7A2 TYR 45 HB3 -0.45 -0.01 0.21 -0.04 2.98 2.69 1sg7A2 TYR 45 HD2 -0.81 0.02 -0.32 -0.04 7.15 5.99 1sg7A2 TYR 45 HE2 -1.47 0.01 -0.06 -0.04 6.85 5.29 1sg7A2 LYS 46 H -0.09 0.86 0.02 -0.55 8.42 8.66 1sg7A2 LYS 46 HA 0.11 -0.04 0.35 -0.75 4.32 3.99 1sg7A2 LYS 46 HB2 -0.30 -0.07 0.04 -0.04 1.87 1.50 1sg7A2 LYS 46 HB3 -0.11 0.14 0.11 -0.04 1.79 1.89 1sg7A2 LYS 46 HG2 -0.01 0.07 -0.43 -0.04 1.46 1.06 1sg7A2 LYS 46 HG3 0.05 -0.10 -0.18 -0.04 1.46 1.19 1sg7A2 LYS 46 HD2 -0.07 -0.36 -0.57 -0.04 1.69 0.64 1sg7A2 LYS 46 HD3 -0.12 0.19 -0.52 -0.04 1.68 1.20 1sg7A2 LYS 46 HE2 -0.05 0.03 -0.45 -0.04 2.99 2.48 1sg7A2 LYS 46 HE3 -0.06 -0.08 -0.78 -0.04 2.99 2.04 1sg7A2 GLU 47 H -0.03 0.75 -0.09 -0.55 8.60 8.68 1sg7A2 GLU 47 HA 0.03 -0.03 0.39 -0.75 4.29 3.92 1sg7A2 GLU 47 HB2 -0.03 0.13 0.15 -0.04 2.09 2.30 1sg7A2 GLU 47 HB3 0.01 -0.08 0.03 -0.04 1.99 1.91 1sg7A2 GLU 47 HG2 -0.01 -0.09 0.06 -0.04 2.34 2.26 1sg7A2 GLU 47 HG3 -0.02 0.05 0.03 -0.04 2.34 2.37 1sg7A2 ALA 48 H -0.02 0.68 -0.28 -0.55 8.40 8.23 1sg7A2 ALA 48 HA 0.00 0.02 0.54 -0.75 4.34 4.14 1sg7A2 ALA 48 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 1sg7A2 PHE 49 H 0.12 0.83 0.07 -0.55 8.34 8.80 1sg7A2 PHE 49 HA -0.04 0.03 0.49 -0.75 4.62 4.34 1sg7A2 PHE 49 HB2 -0.01 0.01 0.03 -0.04 3.15 3.15 1sg7A2 PHE 49 HB3 0.19 0.06 0.19 -0.04 3.06 3.47 1sg7A2 PHE 49 HD2 -0.10 0.05 -0.42 -0.04 7.28 6.77 1sg7A2 PHE 49 HE2 -0.47 0.09 -0.01 -0.04 7.38 6.95 1sg7A2 PHE 49 HZ -0.19 -0.06 0.04 -0.04 7.32 7.07 1sg7A2 ASN 50 H 0.28 0.95 0.02 -0.55 8.53 9.23 1sg7A2 ASN 50 HA 0.24 -0.01 0.39 -0.75 4.76 4.62 1sg7A2 ASN 50 HB2 0.09 0.11 0.10 -0.04 2.88 3.14 1sg7A2 ASN 50 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 1sg7A2 ASN 50 HD21 -0.27 -0.06 0.04 -0.04 7.03 6.70 1sg7A2 ASN 50 HD22 -0.13 -0.02 -0.01 -0.04 7.74 7.55 1sg7A2 SER 51 H 0.11 0.44 -0.38 -0.55 8.46 8.09 1sg7A2 SER 51 HA 0.13 -0.00 0.39 -0.75 4.49 4.26 1sg7A2 SER 51 HB2 0.05 0.24 0.23 -0.04 3.95 4.43 1sg7A2 SER 51 HB3 0.04 0.07 0.10 -0.04 3.93 4.09 1sg7A2 ALA 52 H 0.02 0.54 -0.16 -0.55 8.40 8.25 1sg7A2 ALA 52 HA 0.03 0.01 0.42 -0.75 4.34 4.05 1sg7A2 ALA 52 HB3 -0.11 0.01 0.12 -0.04 1.41 1.39 1sg7A2 TRP 53 H 0.11 0.52 -0.28 -0.55 7.97 7.77 1sg7A2 TRP 53 HA -0.20 -0.01 0.44 -0.75 4.62 4.09 1sg7A2 TRP 53 HB2 -0.26 -0.07 0.03 -0.04 3.23 2.89 1sg7A2 TRP 53 HB3 -0.02 0.07 0.27 -0.04 3.23 3.51 1sg7A2 TRP 53 HD1 0.03 -0.06 -0.03 -0.04 7.22 7.12 1sg7A2 TRP 53 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.12 1sg7A2 TRP 53 HE3 0.02 0.14 0.10 -0.04 7.59 7.82 1sg7A2 TRP 53 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.36 1sg7A2 TRP 53 HZ3 0.02 -0.02 -0.01 -0.04 7.13 7.08 1sg7A2 TRP 53 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.12 1sg7A2 ASP 54 H 0.51 0.95 0.11 -0.55 8.40 9.42 1sg7A2 ASP 54 HA -0.80 0.04 0.38 -0.75 4.63 3.50 1sg7A2 ASP 54 HB2 0.58 -0.03 0.08 -0.04 2.71 3.30 1sg7A2 ASP 54 HB3 0.19 0.06 0.09 -0.04 2.70 2.99 1sg7A2 GLN 55 H 0.04 0.52 -0.31 -0.55 8.47 8.17 1sg7A2 GLN 55 HA -0.04 0.01 0.44 -0.75 4.36 4.02 1sg7A2 GLN 55 HB2 0.03 0.07 0.21 -0.04 2.15 2.42 1sg7A2 GLN 55 HB3 -0.00 -0.11 0.04 -0.04 2.02 1.91 1sg7A2 GLN 55 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 1sg7A2 GLN 55 HG3 0.03 0.20 0.04 -0.04 2.39 2.63 1sg7A2 GLN 55 HE21 0.02 0.01 -0.21 -0.04 6.97 6.75 1sg7A2 GLN 55 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 1sg7A2 TYR 56 H 0.00 0.30 -0.75 -0.55 8.29 7.29 1sg7A2 TYR 56 HA -0.11 -0.04 0.52 -0.75 4.56 4.18 1sg7A2 TYR 56 HB2 -0.17 0.35 0.33 -0.04 3.06 3.53 1sg7A2 TYR 56 HB3 -0.22 -0.05 0.30 -0.04 2.98 2.97 1sg7A2 TYR 56 HD2 -0.09 0.05 0.07 -0.04 7.15 7.14 1sg7A2 TYR 56 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.72 1sg7A2 LYS 57 H -0.15 0.77 -0.14 -0.55 8.42 8.35 1sg7A2 LYS 57 HA -0.16 0.15 0.49 -0.75 4.32 4.04 1sg7A2 LYS 57 HB2 -0.11 0.12 0.10 -0.04 1.87 1.94 1sg7A2 LYS 57 HB3 -0.10 -0.07 0.09 -0.04 1.79 1.67 1sg7A2 LYS 57 HG2 -0.15 -0.03 0.05 -0.04 1.46 1.30 1sg7A2 LYS 57 HG3 -0.13 0.20 0.03 -0.04 1.46 1.53 1sg7A2 LYS 57 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.60 1sg7A2 LYS 57 HD3 -0.07 -0.03 0.04 -0.04 1.68 1.58 1sg7A2 LYS 57 HE2 -0.07 -0.04 0.06 -0.04 2.99 2.90 1sg7A2 LYS 57 HE3 -0.08 0.01 0.04 -0.04 2.99 2.91 1sg7A2 ASP 58 H -0.25 0.07 -0.46 -0.55 8.40 7.21 1sg7A2 ASP 58 HA -0.12 0.19 0.71 -0.75 4.63 4.65 1sg7A2 ASP 58 HB2 -0.29 0.03 0.08 -0.04 2.71 2.48 1sg7A2 ASP 58 HB3 -0.26 0.00 -0.07 -0.04 2.70 2.33 1sg7A2 LYS 59 H -0.12 0.21 -0.20 -0.55 8.42 7.76 1sg7A2 LYS 59 HA 0.01 0.09 0.62 -0.75 4.32 4.28 1sg7A2 LYS 59 HB2 0.29 -0.04 0.05 -0.04 1.87 2.14 1sg7A2 LYS 59 HB3 0.26 0.16 0.14 -0.04 1.79 2.31 1sg7A2 LYS 59 HG2 0.10 -0.03 0.01 -0.04 1.46 1.50 1sg7A2 LYS 59 HG3 0.07 -0.03 -0.01 -0.04 1.46 1.44 1sg7A2 LYS 59 HD2 0.27 -0.08 -0.01 -0.04 1.69 1.83 1sg7A2 LYS 59 HD3 0.09 0.06 -0.24 -0.04 1.68 1.54 1sg7A2 LYS 59 HE2 0.06 -0.06 -0.06 -0.04 2.99 2.89 1sg7A2 LYS 59 HE3 0.06 0.02 -0.11 -0.04 2.99 2.92 1sg7A2 GLU 60 H -0.06 0.22 -0.92 -0.55 8.60 7.30 1sg7A2 GLU 60 HA -0.06 0.17 0.52 -0.75 4.29 4.17 1sg7A2 GLU 60 HB2 -0.07 0.14 -0.01 -0.04 2.09 2.11 1sg7A2 GLU 60 HB3 -0.05 -0.01 -0.09 -0.04 1.99 1.81 1sg7A2 GLU 60 HG2 -0.13 0.04 -0.02 -0.04 2.34 2.19 1sg7A2 GLU 60 HG3 -0.09 0.03 0.03 -0.04 2.34 2.27 1sg7A2 ASP 61 H -0.03 0.15 -0.08 -0.55 8.40 7.89 1sg7A2 ASP 61 HA -0.01 0.24 0.77 -0.75 4.63 4.88 1sg7A2 ASP 61 HB2 -0.02 0.01 0.06 -0.04 2.71 2.72 1sg7A2 ASP 61 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.81 1sg7A2 ARG 62 H 0.00 0.18 -0.57 -0.55 8.46 7.51 1sg7A2 ARG 62 HA 0.01 0.18 0.90 -0.75 4.34 4.67 1sg7A2 ARG 62 HB2 0.03 0.02 -0.06 -0.04 1.90 1.85 1sg7A2 ARG 62 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 1sg7A2 ARG 62 HG2 -0.01 -0.10 -0.02 -0.04 1.67 1.50 1sg7A2 ARG 62 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 1sg7A2 ARG 62 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1sg7A2 ARG 62 HD3 -0.01 0.02 -0.20 -0.04 3.22 2.98 1sg7A2 ARG 63 H 0.01 0.21 0.14 -0.55 8.46 8.27 1sg7A2 ARG 63 HA 0.02 0.18 0.46 -0.75 4.34 4.24 1sg7A2 ARG 63 HB2 0.02 0.01 0.09 -0.04 1.90 1.97 1sg7A2 ARG 63 HB3 0.01 0.08 0.10 -0.04 1.80 1.95 1sg7A2 ARG 63 HG2 0.01 -0.14 0.15 -0.04 1.67 1.65 1sg7A2 ARG 63 HG3 0.01 0.02 -0.02 -0.04 1.67 1.64 1sg7A2 ARG 63 HD2 0.01 0.05 0.08 -0.04 3.22 3.31 1sg7A2 ARG 63 HD3 0.01 0.01 0.05 -0.04 3.22 3.25 1sg7A2 ASP 64 H 0.03 0.06 -0.34 -0.55 8.40 7.60 1sg7A2 ASP 64 HA 0.03 0.16 0.61 -0.75 4.63 4.67 1sg7A2 ASP 64 HB2 0.04 -0.01 0.17 -0.04 2.71 2.86 1sg7A2 ASP 64 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 1sg7A2 ASP 65 H 0.04 0.55 -0.63 -0.55 8.40 7.81 1sg7A2 ASP 65 HA 0.04 0.11 0.38 -0.75 4.63 4.41 1sg7A2 ASP 65 HB2 0.04 0.08 0.11 -0.04 2.71 2.90 1sg7A2 ASP 65 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.67 1sg7A2 ALA 66 H 0.04 0.14 -0.37 -0.55 8.40 7.67 1sg7A2 ALA 66 HA 0.06 0.07 0.35 -0.75 4.34 4.07 1sg7A2 ALA 66 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 1sg7A2 SER 67 H 0.03 0.34 -0.33 -0.55 8.46 7.95 1sg7A2 SER 67 HA 0.02 0.03 0.36 -0.75 4.49 4.14 1sg7A2 SER 67 HB2 0.05 -0.03 0.14 -0.04 3.95 4.06 1sg7A2 SER 67 HB3 0.09 0.11 0.13 -0.04 3.93 4.22 1sg7A2 ARG 68 H -0.06 0.22 -0.22 -0.55 8.46 7.84 1sg7A2 ARG 68 HA -1.75 0.01 0.42 -0.75 4.34 2.27 1sg7A2 ARG 68 HB2 -0.05 -0.05 0.19 -0.04 1.90 1.95 1sg7A2 ARG 68 HB3 -0.11 0.16 0.28 -0.04 1.80 2.10 1sg7A2 ARG 68 HG2 -0.71 -0.04 0.07 -0.04 1.67 0.95 1sg7A2 ARG 68 HG3 -0.09 0.14 0.12 -0.04 1.67 1.80 1sg7A2 ARG 68 HD2 -0.07 -0.01 -0.47 -0.04 3.22 2.63 1sg7A2 ARG 68 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1sg7A2 GLU 69 H -0.04 0.59 0.04 -0.55 8.60 8.65 1sg7A2 GLU 69 HA 0.14 0.00 0.34 -0.75 4.29 4.02 1sg7A2 GLU 69 HB2 0.18 0.01 0.09 -0.04 2.09 2.33 1sg7A2 GLU 69 HB3 0.16 0.05 0.15 -0.04 1.99 2.31 1sg7A2 GLU 69 HG2 0.51 0.00 -0.16 -0.04 2.34 2.65 1sg7A2 GLU 69 HG3 0.42 -0.03 0.02 -0.04 2.34 2.72 1sg7A2 GLU 70 H 0.05 0.90 -0.25 -0.55 8.60 8.76 1sg7A2 GLU 70 HA 0.22 -0.05 0.38 -0.75 4.29 4.09 1sg7A2 GLU 70 HB2 0.05 0.12 0.08 -0.04 2.09 2.30 1sg7A2 GLU 70 HB3 0.02 0.08 0.20 -0.04 1.99 2.25 1sg7A2 GLU 70 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.28 1sg7A2 GLU 70 HG3 0.06 -0.03 -0.06 -0.04 2.34 2.27 1sg7A2 THR 71 H -0.12 0.97 0.12 -0.55 8.28 8.70 1sg7A2 THR 71 HA 0.01 -0.05 0.40 -0.75 4.39 4.00 1sg7A2 THR 71 HB -0.52 0.13 0.23 -0.04 4.32 4.12 1sg7A2 THR 71 HG23 0.12 -0.03 -0.06 -0.04 1.22 1.22 1sg7A2 ALA 72 H -0.37 0.87 -0.09 -0.55 8.40 8.26 1sg7A2 ALA 72 HA -0.35 -0.05 0.39 -0.75 4.34 3.57 1sg7A2 ALA 72 HB3 -1.68 0.02 0.05 -0.04 1.41 -0.25 1sg7A2 HIS 73 H 0.13 0.71 -0.19 -0.55 8.41 8.52 1sg7A2 HIS 73 HA 0.49 -0.09 0.37 -0.75 4.63 4.65 1sg7A2 HIS 73 HB2 0.25 0.35 0.30 -0.04 3.26 4.13 1sg7A2 HIS 73 HB3 0.43 -0.09 0.00 -0.04 3.20 3.50 1sg7A2 HIS 73 HD2 0.34 0.10 -0.42 -0.04 6.97 6.94 1sg7A2 HIS 73 HE1 0.23 -0.06 -0.00 -0.04 7.75 7.87 1sg7A2 LYS 74 H 0.19 0.61 -0.09 -0.55 8.42 8.57 1sg7A2 LYS 74 HA 0.21 -0.04 0.41 -0.75 4.32 4.15 1sg7A2 LYS 74 HB2 0.07 0.19 0.26 -0.04 1.87 2.35 1sg7A2 LYS 74 HB3 0.07 -0.07 0.02 -0.04 1.79 1.78 1sg7A2 LYS 74 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 1sg7A2 LYS 74 HG3 0.11 -0.05 0.02 -0.04 1.46 1.50 1sg7A2 LYS 74 HD2 0.09 -0.06 -0.14 -0.04 1.69 1.54 1sg7A2 LYS 74 HD3 0.08 0.17 -0.32 -0.04 1.68 1.57 1sg7A2 LYS 74 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 1sg7A2 LYS 74 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 1sg7A2 VAL 75 H 0.01 0.76 -0.04 -0.55 8.24 8.42 1sg7A2 VAL 75 HA 0.02 0.00 0.44 -0.75 4.13 3.84 1sg7A2 VAL 75 HB -0.09 0.06 0.20 -0.04 2.12 2.26 1sg7A2 VAL 75 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 1sg7A2 VAL 75 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.81 1sg7A2 ALA 76 H -0.12 0.93 0.07 -0.55 8.40 8.74 1sg7A2 ALA 76 HA -0.21 -0.05 0.33 -0.75 4.34 3.65 1sg7A2 ALA 76 HB3 -0.70 -0.01 0.14 -0.04 1.41 0.79 1sg7A2 TRP 77 H -0.18 0.65 -0.32 -0.55 7.97 7.58 1sg7A2 TRP 77 HA -0.35 -0.06 0.41 -0.75 4.62 3.86 1sg7A2 TRP 77 HB2 -0.09 0.23 0.19 -0.04 3.23 3.52 1sg7A2 TRP 77 HB3 -0.08 -0.04 -0.02 -0.04 3.23 3.05 1sg7A2 TRP 77 HD1 0.13 0.14 -0.12 -0.04 7.22 7.33 1sg7A2 TRP 77 HE1 0.28 -0.05 -0.06 -0.04 10.20 10.33 1sg7A2 TRP 77 HE3 -0.65 -0.06 -0.01 -0.04 7.59 6.83 1sg7A2 TRP 77 HZ2 0.05 -0.00 -0.09 -0.04 7.44 7.36 1sg7A2 TRP 77 HZ3 -2.69 -0.01 -0.14 -0.04 7.13 4.25 1sg7A2 TRP 77 HH2 -0.25 0.06 -0.07 -0.04 7.19 6.89 1sg7A2 ALA 78 H 0.11 0.55 -0.16 -0.55 8.40 8.35 1sg7A2 ALA 78 HA 0.13 -0.03 0.36 -0.75 4.34 4.04 1sg7A2 ALA 78 HB3 0.07 0.04 0.16 -0.04 1.41 1.64 1sg7A2 ALA 79 H -0.02 0.50 -0.30 -0.55 8.40 8.04 1sg7A2 ALA 79 HA 0.06 0.02 0.44 -0.75 4.34 4.11 1sg7A2 ALA 79 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 1sg7A2 VAL 80 H -0.10 0.61 -0.05 -0.55 8.24 8.15 1sg7A2 VAL 80 HA 0.03 -0.08 0.43 -0.75 4.13 3.75 1sg7A2 VAL 80 HB -0.24 0.11 0.24 -0.04 2.12 2.20 1sg7A2 VAL 80 HG13 -0.51 -0.04 -0.14 -0.04 0.97 0.24 1sg7A2 VAL 80 HG23 -0.40 -0.01 -0.02 -0.04 0.95 0.49 1sg7A2 LYS 81 H 0.13 1.17 0.10 -0.55 8.42 9.26 1sg7A2 LYS 81 HA 0.53 0.21 0.48 -0.75 4.32 4.78 1sg7A2 LYS 81 HB2 0.20 0.06 0.04 -0.04 1.87 2.13 1sg7A2 LYS 81 HB3 0.33 -0.06 0.12 -0.04 1.79 2.14 1sg7A2 LYS 81 HG2 0.24 -0.07 -0.01 -0.04 1.46 1.57 1sg7A2 LYS 81 HG3 0.26 0.14 -0.16 -0.04 1.46 1.67 1sg7A2 LYS 81 HD2 0.18 0.00 -0.05 -0.04 1.69 1.79 1sg7A2 LYS 81 HD3 0.41 -0.03 -0.00 -0.04 1.68 2.02 1sg7A2 LYS 81 HE2 -0.08 -0.02 -0.05 -0.04 2.99 2.80 1sg7A2 LYS 81 HE3 0.06 -0.02 -0.10 -0.04 2.99 2.90 1sg7A2 HIS 82 H 0.22 0.16 -0.89 -0.55 8.41 7.35 1sg7A2 HIS 82 HA 0.08 0.07 0.67 -0.75 4.63 4.69 1sg7A2 HIS 82 HB2 0.06 0.25 0.19 -0.04 3.26 3.72 1sg7A2 HIS 82 HB3 0.05 0.03 0.19 -0.04 3.20 3.43 1sg7A2 HIS 82 HD2 0.03 -0.06 -0.05 -0.04 6.97 6.84 1sg7A2 HIS 82 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.70 1sg7A2 GLU 83 H 0.21 0.62 0.18 -0.55 8.60 9.06 1sg7A2 GLU 83 HA 0.05 -0.03 0.82 -0.75 4.29 4.37 1sg7A2 GLU 83 HB2 0.18 -0.01 0.00 -0.04 2.09 2.23 1sg7A2 GLU 83 HB3 -0.01 -0.09 0.11 -0.04 1.99 1.95 1sg7A2 GLU 83 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.24 1sg7A2 GLU 83 HG3 0.06 0.18 0.06 -0.04 2.34 2.60 1sg7A2 TYR 84 H 0.27 0.74 0.08 -0.55 8.29 8.83 1sg7A2 TYR 84 HA 0.10 -0.04 0.95 -0.75 4.56 4.82 1sg7A2 TYR 84 HB2 0.08 0.14 0.01 -0.04 3.06 3.25 1sg7A2 TYR 84 HB3 0.34 -0.05 -0.20 -0.04 2.98 3.02 1sg7A2 TYR 84 HD2 0.08 0.00 -0.33 -0.04 7.15 6.86 1sg7A2 TYR 84 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.68 1sg7A2 ALA 85 H 0.10 0.86 0.33 -0.55 8.40 9.15 1sg7A2 ALA 85 HA 0.27 0.22 0.95 -0.75 4.34 5.03 1sg7A2 ALA 85 HB3 -0.21 0.04 -0.03 -0.04 1.41 1.17 1sg7A2 LYS 86 H -0.75 0.19 0.15 -0.55 8.42 7.45 1sg7A2 LYS 86 HA -0.84 0.26 0.98 -0.75 4.32 3.96 1sg7A2 LYS 86 HB2 -3.55 -0.06 -0.01 -0.04 1.87 -1.80 1sg7A2 LYS 86 HB3 -0.94 0.00 0.14 -0.04 1.79 0.95 1sg7A2 LYS 86 HG2 -0.46 0.09 -0.17 -0.04 1.46 0.87 1sg7A2 LYS 86 HG3 -0.97 -0.01 -0.29 -0.04 1.46 0.15 1sg7A2 LYS 86 HD2 -0.02 0.00 -0.18 -0.04 1.69 1.45 1sg7A2 LYS 86 HD3 -0.38 -0.03 -0.08 -0.04 1.68 1.15 1sg7A2 LYS 86 HE2 -0.15 -0.01 -0.23 -0.04 2.99 2.55 1sg7A2 LYS 86 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.80 1sg7A2 GLY 87 H -0.08 0.50 0.33 -0.55 8.43 8.64 1sg7A2 GLY 87 HA2 -0.01 0.11 0.34 -0.51 4.01 3.94 1sg7A2 GLY 87 HA3 -0.07 -0.04 0.38 -0.51 4.01 3.77 1sg7A2 ASP 88 H -0.06 0.13 0.10 -0.55 8.40 8.02 1sg7A2 ASP 88 HA -0.07 0.24 0.58 -0.75 4.63 4.62 1sg7A2 ASP 88 HB2 -0.04 0.03 0.21 -0.04 2.71 2.88 1sg7A2 ASP 88 HB3 -0.04 0.01 0.10 -0.04 2.70 2.74 1sg7A2 ASP 89 H -0.07 0.07 -0.85 -0.55 8.40 7.01 1sg7A2 ASP 89 HA -0.03 0.26 0.94 -0.75 4.63 5.04 1sg7A2 ASP 89 HB2 -0.01 -0.24 0.12 -0.04 2.71 2.54 1sg7A2 ASP 89 HB3 -0.00 0.08 0.01 -0.04 2.70 2.75 1sg7A2 ASP 90 H -0.02 -0.09 0.14 -0.55 8.40 7.89 1sg7A2 ASP 90 HA -0.01 0.11 0.30 -0.75 4.63 4.27 1sg7A2 ASP 90 HB2 0.02 -0.02 -0.43 -0.04 2.71 2.24 1sg7A2 ASP 90 HB3 0.08 0.01 0.13 -0.04 2.70 2.87 1sg7A2 LYS 91 H -0.04 -0.11 0.22 -0.55 8.42 7.94 1sg7A2 LYS 91 HA 0.29 0.28 1.00 -0.75 4.32 5.14 1sg7A2 LYS 91 HB2 0.06 -0.19 0.09 -0.04 1.87 1.79 1sg7A2 LYS 91 HB3 0.14 0.12 0.07 -0.04 1.79 2.09 1sg7A2 LYS 91 HG2 0.16 0.12 0.16 -0.04 1.46 1.86 1sg7A2 LYS 91 HG3 0.12 0.04 -0.14 -0.04 1.46 1.44 1sg7A2 LYS 91 HD2 0.07 -0.03 -0.00 -0.04 1.69 1.69 1sg7A2 LYS 91 HD3 0.09 0.06 -0.01 -0.04 1.68 1.78 1sg7A2 LYS 91 HE2 0.05 -0.15 -0.07 -0.04 2.99 2.78 1sg7A2 LYS 91 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1sg7A2 TRP 92 H 0.47 0.69 0.33 -0.55 7.97 8.92 1sg7A2 TRP 92 HA 0.27 0.33 1.20 -0.75 4.62 5.67 1sg7A2 TRP 92 HB2 0.15 0.05 -0.05 -0.04 3.23 3.34 1sg7A2 TRP 92 HB3 0.25 -0.07 -0.19 -0.04 3.23 3.18 1sg7A2 TRP 92 HD1 0.24 0.01 -0.31 -0.04 7.22 7.11 1sg7A2 TRP 92 HE1 0.23 0.04 -0.19 -0.04 10.20 10.24 1sg7A2 TRP 92 HE3 0.23 -0.03 -0.89 -0.04 7.59 6.86 1sg7A2 TRP 92 HZ2 -0.25 0.00 -0.08 -0.04 7.44 7.07 1sg7A2 TRP 92 HZ3 0.17 0.21 0.03 -0.04 7.13 7.50 1sg7A2 TRP 92 HH2 0.05 0.01 -0.02 -0.04 7.19 7.19 1sg7A2 HIS 93 H 0.39 0.75 0.40 -0.55 8.41 9.40 1sg7A2 HIS 93 HA 0.35 0.06 0.82 -0.75 4.63 5.11 1sg7A2 HIS 93 HB2 0.11 0.05 0.06 -0.04 3.26 3.44 1sg7A2 HIS 93 HB3 0.13 0.03 -0.05 -0.04 3.20 3.27 1sg7A2 HIS 93 HD2 0.04 0.08 -0.10 -0.04 6.97 6.95 1sg7A2 HIS 93 HE1 -0.03 -0.01 -0.27 -0.04 7.75 7.40 1sg7A2 LYS 94 H 0.20 0.06 0.17 -0.55 8.42 8.30 1sg7A2 LYS 94 HA -1.20 0.11 0.71 -0.75 4.32 3.19 1sg7A2 LYS 94 HB2 -0.57 -0.17 0.15 -0.04 1.87 1.24 1sg7A2 LYS 94 HB3 -0.22 0.03 0.11 -0.04 1.79 1.66 1sg7A2 LYS 94 HG2 -0.41 0.07 -0.13 -0.04 1.46 0.96 1sg7A2 LYS 94 HG3 -1.34 -0.06 -0.00 -0.04 1.46 0.02 1sg7A2 LYS 94 HD2 -0.02 -0.14 -0.02 -0.04 1.69 1.46 1sg7A2 LYS 94 HD3 -0.09 0.06 -0.05 -0.04 1.68 1.55 1sg7A2 LYS 94 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 1sg7A2 LYS 94 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.92 1sg7A2 LYS 95 H -0.25 0.43 0.05 -0.55 8.42 8.10 1sg7A2 LYS 95 HA -0.10 0.08 0.53 -0.75 4.32 4.08 1sg7A2 LYS 95 HB2 -0.01 -0.01 -0.34 -0.04 1.87 1.47 1sg7A2 LYS 95 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.73 1sg7A2 LYS 95 HG2 -0.19 -0.02 -0.13 -0.04 1.46 1.09 1sg7A2 LYS 95 HG3 0.01 0.13 -0.31 -0.04 1.46 1.25 1sg7A2 LYS 95 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.57 1sg7A2 LYS 95 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.47 1sg7A2 LYS 95 HE2 0.01 0.05 -0.04 -0.04 2.99 2.96 1sg7A2 LYS 95 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1sg7A2 SER 96 H -0.01 0.20 0.06 -0.55 8.46 8.16 1sg7A2 SER 96 HA -0.00 0.17 0.50 -0.75 4.49 4.40 1sg7A2 SER 96 HB2 0.09 0.17 0.17 -0.04 3.95 4.34 1sg7A2 SER 96 HB3 0.05 -0.04 0.08 -0.04 3.93 3.98