============================================================================= 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 5.797 -3.131 3.233 -99.200 -91.000 HIS 14 0.900 21.035 -2.656 2.982 -99.200 -91.000 HIS 19 0.900 8.361 11.240 7.054 -99.200 -91.000 TYR 24 0.840 7.985 1.071 -0.276 -99.200 -91.000 PHE 28 1.000 2.625 -2.423 0.077 -99.200 -91.000 TRP 32 1.040 -3.137 -4.234 2.217 -99.200 -91.000 TRP6 32 1.020 -4.651 -3.411 3.827 -99.200 -91.000 TYR 35 0.840 -4.638 -4.055 -6.343 -99.200 -91.000 HIS 52 0.900 6.428 -4.107 -2.770 -99.200 -91.000 TRP 56 1.040 9.673 1.593 -4.807 -99.200 -91.000 TRP6 56 1.020 11.635 2.729 -4.160 -99.200 -91.000 HIS 61 0.900 5.177 14.024 -5.691 -99.200 -91.000 TYR 63 0.840 12.673 10.452 1.477 -99.200 -91.000 TRP 71 1.040 15.531 5.469 -4.148 -99.200 -91.000 TRP6 71 1.020 14.164 6.279 -5.888 -99.200 -91.000 HIS 72 0.900 18.985 12.494 -3.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg7A14 PRO 22 HA -0.24 -0.03 0.13 -0.51 4.44 3.79 1sg7A14 PRO 22 HB2 -1.30 -0.00 -0.15 -0.04 2.28 0.79 1sg7A14 PRO 22 HB3 -0.33 -0.01 0.02 -0.04 2.02 1.66 1sg7A14 PRO 22 HG2 -0.10 -0.00 -0.02 -0.04 2.03 1.87 1sg7A14 PRO 22 HG3 -0.01 -0.01 0.01 -0.04 2.03 1.98 1sg7A14 PRO 22 HD2 -0.39 -0.04 0.02 -0.04 3.68 3.23 1sg7A14 PRO 22 HD3 -0.25 0.03 0.00 -0.04 3.65 3.39 1sg7A14 TYR 23 H -0.48 0.27 0.05 -0.55 8.29 7.58 1sg7A14 TYR 23 HA -0.20 0.14 0.83 -0.75 4.56 4.57 1sg7A14 TYR 23 HB2 -0.28 0.06 -0.04 -0.04 3.06 2.76 1sg7A14 TYR 23 HB3 -0.21 -0.12 -0.14 -0.04 2.98 2.47 1sg7A14 TYR 23 HD2 -0.45 0.07 -0.24 -0.04 7.15 6.48 1sg7A14 TYR 23 HE2 -0.80 0.09 -0.10 -0.04 6.85 6.00 1sg7A14 LYS 24 H -0.01 -0.08 0.08 -0.55 8.42 7.86 1sg7A14 LYS 24 HA -0.08 0.31 0.94 -0.75 4.32 4.73 1sg7A14 LYS 24 HB2 -0.05 -0.01 -0.02 -0.04 1.87 1.74 1sg7A14 LYS 24 HB3 -0.04 -0.01 -0.06 -0.04 1.79 1.64 1sg7A14 LYS 24 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 1sg7A14 LYS 24 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 1sg7A14 LYS 24 HD2 -0.12 0.07 -0.35 -0.04 1.69 1.25 1sg7A14 LYS 24 HD3 -0.09 -0.00 -0.10 -0.04 1.68 1.45 1sg7A14 LYS 24 HE2 -0.07 -0.04 0.05 -0.04 2.99 2.88 1sg7A14 LYS 24 HE3 -0.14 0.10 0.13 -0.04 2.99 3.03 1sg7A14 THR 25 H -0.05 -0.18 0.11 -0.55 8.28 7.62 1sg7A14 THR 25 HA -0.04 0.34 0.97 -0.75 4.39 4.90 1sg7A14 THR 25 HB -0.04 0.09 0.04 -0.04 4.32 4.37 1sg7A14 THR 25 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.95 1sg7A14 LYS 26 H -0.08 -0.10 0.15 -0.55 8.42 7.84 1sg7A14 LYS 26 HA -0.18 0.14 0.34 -0.75 4.32 3.86 1sg7A14 LYS 26 HB2 -0.07 0.09 -0.47 -0.04 1.87 1.38 1sg7A14 LYS 26 HB3 -0.10 0.04 -0.07 -0.04 1.79 1.62 1sg7A14 LYS 26 HG2 -0.16 -0.08 -0.15 -0.04 1.46 1.03 1sg7A14 LYS 26 HG3 -0.10 0.16 -0.15 -0.04 1.46 1.32 1sg7A14 LYS 26 HD2 -0.06 0.05 -0.06 -0.04 1.69 1.58 1sg7A14 LYS 26 HD3 -0.05 -0.21 -0.01 -0.04 1.68 1.36 1sg7A14 LYS 26 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1sg7A14 LYS 26 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.86 1sg7A14 SER 27 H -0.08 0.17 0.15 -0.55 8.46 8.15 1sg7A14 SER 27 HA -0.10 0.17 0.40 -0.75 4.49 4.19 1sg7A14 SER 27 HB2 -0.05 -0.03 0.06 -0.04 3.95 3.90 1sg7A14 SER 27 HB3 -0.05 0.10 0.11 -0.04 3.93 4.06 1sg7A14 ASP 28 H -0.09 -0.29 -0.46 -0.55 8.40 7.02 1sg7A14 ASP 28 HA -0.02 0.15 0.43 -0.75 4.63 4.43 1sg7A14 ASP 28 HB2 -0.00 -0.35 0.10 -0.04 2.71 2.42 1sg7A14 ASP 28 HB3 0.10 0.27 0.16 -0.04 2.70 3.19 1sg7A14 LEU 29 H -0.28 0.45 -0.49 -0.55 8.37 7.51 1sg7A14 LEU 29 HA -1.06 0.02 0.31 -0.75 4.35 2.86 1sg7A14 LEU 29 HB2 -0.42 0.05 0.03 -0.04 1.64 1.26 1sg7A14 LEU 29 HB3 -0.73 -0.02 0.05 -0.04 1.64 0.90 1sg7A14 LEU 29 HG -0.55 -0.00 0.10 -0.04 1.64 1.15 1sg7A14 LEU 29 HD13 -0.49 -0.01 0.04 -0.04 0.93 0.43 1sg7A14 LEU 29 HD23 -1.46 -0.02 -0.06 -0.04 0.89 -0.69 1sg7A14 PRO 30 HA 0.02 0.12 0.46 -0.51 4.44 4.52 1sg7A14 PRO 30 HB2 0.02 -0.11 0.01 -0.04 2.28 2.16 1sg7A14 PRO 30 HB3 0.12 0.07 0.09 -0.04 2.02 2.27 1sg7A14 PRO 30 HG2 0.23 0.07 0.05 -0.04 2.03 2.34 1sg7A14 PRO 30 HG3 0.40 0.11 0.06 -0.04 2.03 2.55 1sg7A14 PRO 30 HD2 -0.68 0.05 0.15 -0.04 3.68 3.16 1sg7A14 PRO 30 HD3 -0.56 0.15 0.17 -0.04 3.65 3.36 1sg7A14 GLU 31 H -0.01 0.23 0.20 -0.55 8.60 8.48 1sg7A14 GLU 31 HA -0.00 0.13 0.39 -0.75 4.29 4.04 1sg7A14 GLU 31 HB2 -0.10 0.06 0.05 -0.04 2.09 2.06 1sg7A14 GLU 31 HB3 -0.03 0.08 0.16 -0.04 1.99 2.16 1sg7A14 GLU 31 HG2 -0.00 -0.21 0.17 -0.04 2.34 2.25 1sg7A14 GLU 31 HG3 -0.05 0.08 -0.01 -0.04 2.34 2.33 1sg7A14 SER 32 H 0.03 0.09 -0.17 -0.55 8.46 7.87 1sg7A14 SER 32 HA 0.09 0.13 0.29 -0.75 4.49 4.25 1sg7A14 SER 32 HB2 0.15 0.08 0.01 -0.04 3.95 4.15 1sg7A14 SER 32 HB3 0.07 0.01 0.06 -0.04 3.93 4.03 1sg7A14 VAL 33 H -0.01 0.26 -0.92 -0.55 8.24 7.02 1sg7A14 VAL 33 HA 0.05 0.15 0.65 -0.75 4.13 4.23 1sg7A14 VAL 33 HB -0.44 0.15 0.13 -0.04 2.12 1.91 1sg7A14 VAL 33 HG13 -1.26 -0.03 -0.11 -0.04 0.97 -0.47 1sg7A14 VAL 33 HG23 -0.14 -0.03 -0.07 -0.04 0.95 0.67 1sg7A14 LYS 34 H -0.14 0.74 0.09 -0.55 8.42 8.55 1sg7A14 LYS 34 HA -0.17 0.02 0.42 -0.75 4.32 3.84 1sg7A14 LYS 34 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 1sg7A14 LYS 34 HB3 -0.08 -0.01 0.04 -0.04 1.79 1.70 1sg7A14 LYS 34 HG2 -0.22 -0.08 -0.06 -0.04 1.46 1.06 1sg7A14 LYS 34 HG3 -0.23 0.02 -0.28 -0.04 1.46 0.94 1sg7A14 LYS 34 HD2 -0.09 -0.13 0.03 -0.04 1.69 1.45 1sg7A14 LYS 34 HD3 -0.16 0.12 -0.13 -0.04 1.68 1.47 1sg7A14 LYS 34 HE2 -0.07 -0.08 -0.55 -0.04 2.99 2.25 1sg7A14 LYS 34 HE3 -0.01 -0.08 -0.07 -0.04 2.99 2.78 1sg7A14 HIS 35 H 0.12 0.70 -0.21 -0.55 8.41 8.47 1sg7A14 HIS 35 HA 0.01 0.08 0.49 -0.75 4.63 4.46 1sg7A14 HIS 35 HB2 0.02 0.30 0.05 -0.04 3.26 3.59 1sg7A14 HIS 35 HB3 0.05 -0.02 0.09 -0.04 3.20 3.28 1sg7A14 HIS 35 HD2 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1sg7A14 HIS 35 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 1sg7A14 VAL 36 H 0.06 0.08 -0.99 -0.55 8.24 6.84 1sg7A14 VAL 36 HA 0.20 0.06 0.67 -0.75 4.13 4.30 1sg7A14 VAL 36 HB 0.71 -0.19 0.05 -0.04 2.12 2.65 1sg7A14 VAL 36 HG13 0.27 0.05 0.03 -0.04 0.97 1.28 1sg7A14 VAL 36 HG23 0.30 -0.06 -0.02 -0.04 0.95 1.12 1sg7A14 LEU 37 H -0.01 0.56 0.18 -0.55 8.37 8.55 1sg7A14 LEU 37 HA -0.03 0.09 0.58 -0.75 4.35 4.23 1sg7A14 LEU 37 HB2 -0.31 0.25 0.03 -0.04 1.64 1.57 1sg7A14 LEU 37 HB3 -0.33 -0.21 -0.20 -0.04 1.64 0.86 1sg7A14 LEU 37 HG -0.58 -0.18 -0.17 -0.04 1.64 0.67 1sg7A14 LEU 37 HD13 -0.36 0.01 -0.17 -0.04 0.93 0.36 1sg7A14 LEU 37 HD23 -0.82 0.01 -0.16 -0.04 0.89 -0.12 1sg7A14 PRO 38 HA 0.05 0.17 0.39 -0.51 4.44 4.53 1sg7A14 PRO 38 HB2 0.20 -0.40 0.26 -0.04 2.28 2.29 1sg7A14 PRO 38 HB3 0.18 0.09 0.17 -0.04 2.02 2.42 1sg7A14 PRO 38 HG2 0.57 -0.20 0.11 -0.04 2.03 2.47 1sg7A14 PRO 38 HG3 0.26 0.41 0.28 -0.04 2.03 2.94 1sg7A14 PRO 38 HD2 -0.48 -0.11 0.11 -0.04 3.68 3.15 1sg7A14 PRO 38 HD3 0.13 0.38 0.25 -0.04 3.65 4.37 1sg7A14 SER 39 H -0.02 -0.08 0.04 -0.55 8.46 7.86 1sg7A14 SER 39 HA -0.04 0.29 0.67 -0.75 4.49 4.65 1sg7A14 SER 39 HB2 0.05 0.00 0.07 -0.04 3.95 4.03 1sg7A14 SER 39 HB3 0.01 0.17 0.08 -0.04 3.93 4.15 1sg7A14 HIS 40 H 0.20 0.26 0.18 -0.55 8.41 8.50 1sg7A14 HIS 40 HA -0.00 0.12 0.44 -0.75 4.63 4.43 1sg7A14 HIS 40 HB2 0.08 0.07 0.16 -0.04 3.26 3.54 1sg7A14 HIS 40 HB3 0.24 0.04 0.07 -0.04 3.20 3.50 1sg7A14 HIS 40 HD2 0.07 0.05 0.01 -0.04 6.97 7.05 1sg7A14 HIS 40 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 1sg7A14 ALA 41 H -0.24 -0.07 -0.59 -0.55 8.40 6.96 1sg7A14 ALA 41 HA -0.42 0.14 0.39 -0.75 4.34 3.70 1sg7A14 ALA 41 HB3 -1.50 0.04 -0.04 -0.04 1.41 -0.13 1sg7A14 GLN 42 H -0.23 0.43 -0.30 -0.55 8.47 7.82 1sg7A14 GLN 42 HA -0.32 0.09 0.43 -0.75 4.36 3.80 1sg7A14 GLN 42 HB2 -0.15 0.09 0.07 -0.04 2.15 2.12 1sg7A14 GLN 42 HB3 -0.26 0.00 0.01 -0.04 2.02 1.73 1sg7A14 GLN 42 HG2 -0.27 0.03 -0.08 -0.04 2.40 2.04 1sg7A14 GLN 42 HG3 -0.29 -0.18 -0.17 -0.04 2.39 1.71 1sg7A14 GLN 42 HE21 -0.14 0.26 -0.24 -0.04 6.97 6.80 1sg7A14 GLN 42 HE22 -0.08 0.24 -0.09 -0.04 7.69 7.72 1sg7A14 ASP 43 H -0.07 0.20 -0.23 -0.55 8.40 7.76 1sg7A14 ASP 43 HA -0.04 0.12 0.43 -0.75 4.63 4.38 1sg7A14 ASP 43 HB2 0.11 -0.02 0.12 -0.04 2.71 2.88 1sg7A14 ASP 43 HB3 0.17 0.13 0.12 -0.04 2.70 3.08 1sg7A14 ILE 44 H -0.16 0.36 -0.31 -0.55 8.25 7.59 1sg7A14 ILE 44 HA -0.10 0.05 0.37 -0.75 4.18 3.75 1sg7A14 ILE 44 HB -0.16 0.08 0.17 -0.04 1.89 1.95 1sg7A14 ILE 44 HG12 -0.27 -0.02 0.01 -0.04 1.49 1.17 1sg7A14 ILE 44 HG13 -0.48 0.45 0.14 -0.04 1.21 1.27 1sg7A14 ILE 44 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 1sg7A14 ILE 44 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 1sg7A14 TYR 45 H -0.13 0.82 -0.07 -0.55 8.29 8.35 1sg7A14 TYR 45 HA -0.28 0.08 0.35 -0.75 4.56 3.96 1sg7A14 TYR 45 HB2 -0.57 0.08 0.08 -0.04 3.06 2.61 1sg7A14 TYR 45 HB3 -0.43 -0.00 0.19 -0.04 2.98 2.69 1sg7A14 TYR 45 HD2 -0.94 0.03 -0.29 -0.04 7.15 5.91 1sg7A14 TYR 45 HE2 -1.24 0.02 -0.06 -0.04 6.85 5.52 1sg7A14 LYS 46 H -0.04 0.83 -0.11 -0.55 8.42 8.55 1sg7A14 LYS 46 HA 0.05 -0.02 0.38 -0.75 4.32 3.97 1sg7A14 LYS 46 HB2 -0.21 -0.05 0.04 -0.04 1.87 1.60 1sg7A14 LYS 46 HB3 -0.07 0.11 0.12 -0.04 1.79 1.91 1sg7A14 LYS 46 HG2 -0.01 0.06 -0.38 -0.04 1.46 1.09 1sg7A14 LYS 46 HG3 0.04 -0.10 -0.15 -0.04 1.46 1.21 1sg7A14 LYS 46 HD2 -0.05 -0.33 -0.54 -0.04 1.69 0.73 1sg7A14 LYS 46 HD3 -0.09 0.20 -0.46 -0.04 1.68 1.28 1sg7A14 LYS 46 HE2 -0.05 -0.02 -0.60 -0.04 2.99 2.28 1sg7A14 LYS 46 HE3 -0.03 0.03 -0.20 -0.04 2.99 2.75 1sg7A14 GLU 47 H -0.03 0.73 -0.10 -0.55 8.60 8.66 1sg7A14 GLU 47 HA 0.02 -0.01 0.40 -0.75 4.29 3.94 1sg7A14 GLU 47 HB2 -0.02 0.08 0.18 -0.04 2.09 2.30 1sg7A14 GLU 47 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1sg7A14 GLU 47 HG2 -0.00 -0.08 0.08 -0.04 2.34 2.30 1sg7A14 GLU 47 HG3 0.01 0.00 0.00 -0.04 2.34 2.31 1sg7A14 ALA 48 H -0.05 0.72 -0.20 -0.55 8.40 8.32 1sg7A14 ALA 48 HA -0.02 0.03 0.49 -0.75 4.34 4.09 1sg7A14 ALA 48 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 1sg7A14 PHE 49 H -0.00 0.68 -0.07 -0.55 8.34 8.39 1sg7A14 PHE 49 HA -0.13 0.06 0.50 -0.75 4.62 4.30 1sg7A14 PHE 49 HB2 -0.38 0.03 0.08 -0.04 3.15 2.84 1sg7A14 PHE 49 HB3 0.02 0.07 0.24 -0.04 3.06 3.34 1sg7A14 PHE 49 HD2 -0.19 0.05 -0.40 -0.04 7.28 6.70 1sg7A14 PHE 49 HE2 -0.48 0.05 -0.04 -0.04 7.38 6.87 1sg7A14 PHE 49 HZ -0.17 -0.06 0.03 -0.04 7.32 7.07 1sg7A14 ASN 50 H 0.25 0.93 0.02 -0.55 8.53 9.18 1sg7A14 ASN 50 HA 0.25 -0.02 0.38 -0.75 4.76 4.62 1sg7A14 ASN 50 HB2 0.08 0.15 0.15 -0.04 2.88 3.22 1sg7A14 ASN 50 HB3 0.07 -0.03 -0.03 -0.04 2.79 2.76 1sg7A14 ASN 50 HD21 0.21 0.11 0.09 -0.04 7.03 7.40 1sg7A14 ASN 50 HD22 -0.06 -0.03 -0.02 -0.04 7.74 7.59 1sg7A14 SER 51 H 0.09 0.48 -0.37 -0.55 8.46 8.12 1sg7A14 SER 51 HA 0.12 -0.00 0.39 -0.75 4.49 4.24 1sg7A14 SER 51 HB2 0.04 0.21 0.20 -0.04 3.95 4.36 1sg7A14 SER 51 HB3 0.02 0.08 0.10 -0.04 3.93 4.09 1sg7A14 ALA 52 H -0.01 0.53 -0.16 -0.55 8.40 8.21 1sg7A14 ALA 52 HA 0.01 0.01 0.42 -0.75 4.34 4.03 1sg7A14 ALA 52 HB3 -0.13 0.02 0.11 -0.04 1.41 1.37 1sg7A14 TRP 53 H 0.10 0.50 -0.27 -0.55 7.97 7.75 1sg7A14 TRP 53 HA -0.20 -0.01 0.41 -0.75 4.62 4.07 1sg7A14 TRP 53 HB2 -0.20 -0.06 0.02 -0.04 3.23 2.96 1sg7A14 TRP 53 HB3 -0.02 0.10 0.27 -0.04 3.23 3.54 1sg7A14 TRP 53 HD1 0.02 -0.05 -0.04 -0.04 7.22 7.10 1sg7A14 TRP 53 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.09 1sg7A14 TRP 53 HE3 0.02 0.13 0.08 -0.04 7.59 7.78 1sg7A14 TRP 53 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 1sg7A14 TRP 53 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.08 1sg7A14 TRP 53 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 1sg7A14 ASP 54 H 0.50 0.90 0.08 -0.55 8.40 9.34 1sg7A14 ASP 54 HA -0.75 0.03 0.40 -0.75 4.63 3.57 1sg7A14 ASP 54 HB2 0.63 -0.03 0.07 -0.04 2.71 3.34 1sg7A14 ASP 54 HB3 0.21 0.07 0.09 -0.04 2.70 3.03 1sg7A14 GLN 55 H 0.04 0.59 -0.24 -0.55 8.47 8.31 1sg7A14 GLN 55 HA -0.04 0.02 0.47 -0.75 4.36 4.05 1sg7A14 GLN 55 HB2 0.02 0.06 0.20 -0.04 2.15 2.39 1sg7A14 GLN 55 HB3 -0.02 -0.10 0.03 -0.04 2.02 1.89 1sg7A14 GLN 55 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 1sg7A14 GLN 55 HG3 0.02 0.12 -0.01 -0.04 2.39 2.48 1sg7A14 GLN 55 HE21 0.00 0.00 -0.14 -0.04 6.97 6.80 1sg7A14 GLN 55 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1sg7A14 TYR 56 H 0.01 0.34 -0.68 -0.55 8.29 7.42 1sg7A14 TYR 56 HA -0.11 -0.02 0.42 -0.75 4.56 4.09 1sg7A14 TYR 56 HB2 -0.17 0.41 0.29 -0.04 3.06 3.55 1sg7A14 TYR 56 HB3 -0.23 -0.08 0.26 -0.04 2.98 2.89 1sg7A14 TYR 56 HD2 -0.10 0.00 -0.04 -0.04 7.15 6.97 1sg7A14 TYR 56 HE2 -0.04 0.05 -0.05 -0.04 6.85 6.76 1sg7A14 LYS 57 H -0.12 0.82 -0.63 -0.55 8.42 7.94 1sg7A14 LYS 57 HA -0.14 0.05 0.43 -0.75 4.32 3.90 1sg7A14 LYS 57 HB2 -0.10 0.09 0.09 -0.04 1.87 1.91 1sg7A14 LYS 57 HB3 -0.09 -0.05 0.09 -0.04 1.79 1.70 1sg7A14 LYS 57 HG2 -0.14 -0.08 0.04 -0.04 1.46 1.23 1sg7A14 LYS 57 HG3 -0.14 0.41 0.07 -0.04 1.46 1.76 1sg7A14 LYS 57 HD2 -0.07 -0.05 0.03 -0.04 1.69 1.57 1sg7A14 LYS 57 HD3 -0.08 -0.05 0.03 -0.04 1.68 1.54 1sg7A14 LYS 57 HE2 -0.07 0.14 0.03 -0.04 2.99 3.06 1sg7A14 LYS 57 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.88 1sg7A14 ASP 58 H -0.23 0.05 -0.53 -0.55 8.40 7.15 1sg7A14 ASP 58 HA -0.12 0.11 0.45 -0.75 4.63 4.32 1sg7A14 ASP 58 HB2 -0.29 0.03 0.08 -0.04 2.71 2.49 1sg7A14 ASP 58 HB3 -0.30 -0.04 0.00 -0.04 2.70 2.32 1sg7A14 LYS 59 H -0.19 0.13 -0.21 -0.55 8.42 7.60 1sg7A14 LYS 59 HA -0.03 0.12 0.39 -0.75 4.32 4.05 1sg7A14 LYS 59 HB2 -0.06 0.01 -0.34 -0.04 1.87 1.44 1sg7A14 LYS 59 HB3 0.01 -0.07 0.17 -0.04 1.79 1.86 1sg7A14 LYS 59 HG2 -0.00 -0.19 0.03 -0.04 1.46 1.26 1sg7A14 LYS 59 HG3 -0.03 0.19 0.15 -0.04 1.46 1.73 1sg7A14 LYS 59 HD2 -0.03 0.10 -0.01 -0.04 1.69 1.70 1sg7A14 LYS 59 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 1sg7A14 LYS 59 HE2 -0.00 -0.11 0.03 -0.04 2.99 2.86 1sg7A14 LYS 59 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 1sg7A14 GLU 60 H -0.00 0.27 0.03 -0.55 8.60 8.35 1sg7A14 GLU 60 HA 0.18 0.10 0.82 -0.75 4.29 4.63 1sg7A14 GLU 60 HB2 -0.13 -0.06 0.11 -0.04 2.09 1.98 1sg7A14 GLU 60 HB3 0.18 0.20 0.23 -0.04 1.99 2.55 1sg7A14 GLU 60 HG2 -0.13 0.15 0.12 -0.04 2.34 2.45 1sg7A14 GLU 60 HG3 -0.13 -0.14 0.02 -0.04 2.34 2.04 1sg7A14 ASP 61 H -0.03 0.12 -0.01 -0.55 8.40 7.93 1sg7A14 ASP 61 HA 0.00 0.20 0.82 -0.75 4.63 4.90 1sg7A14 ASP 61 HB2 -0.05 -0.00 0.06 -0.04 2.71 2.68 1sg7A14 ASP 61 HB3 -0.02 0.03 0.19 -0.04 2.70 2.86 1sg7A14 ARG 62 H 0.01 0.12 -0.85 -0.55 8.46 7.19 1sg7A14 ARG 62 HA 0.00 0.28 0.74 -0.75 4.34 4.61 1sg7A14 ARG 62 HB2 0.01 -0.00 0.15 -0.04 1.90 2.01 1sg7A14 ARG 62 HB3 -0.00 0.08 -0.06 -0.04 1.80 1.78 1sg7A14 ARG 62 HG2 0.03 0.24 -0.26 -0.04 1.67 1.64 1sg7A14 ARG 62 HG3 0.03 -0.13 -0.21 -0.04 1.67 1.32 1sg7A14 ARG 62 HD2 0.02 -0.24 0.12 -0.04 3.22 3.08 1sg7A14 ARG 62 HD3 0.01 0.12 0.05 -0.04 3.22 3.36 1sg7A14 ARG 63 H 0.01 0.11 0.11 -0.55 8.46 8.14 1sg7A14 ARG 63 HA 0.01 0.26 0.80 -0.75 4.34 4.66 1sg7A14 ARG 63 HB2 0.01 0.04 0.07 -0.04 1.90 1.98 1sg7A14 ARG 63 HB3 0.01 0.05 0.05 -0.04 1.80 1.87 1sg7A14 ARG 63 HG2 0.01 -0.09 0.13 -0.04 1.67 1.68 1sg7A14 ARG 63 HG3 0.01 0.02 -0.09 -0.04 1.67 1.58 1sg7A14 ARG 63 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 1sg7A14 ARG 63 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 1sg7A14 ASP 64 H 0.02 0.03 -0.01 -0.55 8.40 7.91 1sg7A14 ASP 64 HA 0.02 0.24 0.89 -0.75 4.63 5.03 1sg7A14 ASP 64 HB2 0.03 0.05 0.05 -0.04 2.71 2.79 1sg7A14 ASP 64 HB3 0.05 0.07 0.21 -0.04 2.70 2.98 1sg7A14 ASP 65 H 0.02 0.32 -0.44 -0.55 8.40 7.75 1sg7A14 ASP 65 HA 0.01 0.30 0.53 -0.75 4.63 4.71 1sg7A14 ASP 65 HB2 0.03 -0.05 0.01 -0.04 2.71 2.66 1sg7A14 ASP 65 HB3 0.02 0.08 0.17 -0.04 2.70 2.93 1sg7A14 ALA 66 H 0.02 0.12 -0.30 -0.55 8.40 7.69 1sg7A14 ALA 66 HA 0.03 0.07 0.36 -0.75 4.34 4.05 1sg7A14 ALA 66 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1sg7A14 SER 67 H -0.00 0.28 -0.37 -0.55 8.46 7.82 1sg7A14 SER 67 HA -0.01 0.01 0.37 -0.75 4.49 4.10 1sg7A14 SER 67 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 1sg7A14 SER 67 HB3 0.07 0.15 0.16 -0.04 3.93 4.28 1sg7A14 ARG 68 H -0.21 0.29 -0.20 -0.55 8.46 7.79 1sg7A14 ARG 68 HA -2.13 0.02 0.41 -0.75 4.34 1.88 1sg7A14 ARG 68 HB2 -0.33 -0.05 0.28 -0.04 1.90 1.76 1sg7A14 ARG 68 HB3 -0.20 0.21 0.33 -0.04 1.80 2.10 1sg7A14 ARG 68 HG2 -0.54 -0.00 0.07 -0.04 1.67 1.16 1sg7A14 ARG 68 HG3 -0.25 0.05 0.13 -0.04 1.67 1.56 1sg7A14 ARG 68 HD2 -0.05 0.01 -0.46 -0.04 3.22 2.68 1sg7A14 ARG 68 HD3 0.06 -0.05 -0.02 -0.04 3.22 3.17 1sg7A14 GLU 69 H -0.08 0.43 0.01 -0.55 8.60 8.41 1sg7A14 GLU 69 HA 0.10 -0.00 0.34 -0.75 4.29 3.98 1sg7A14 GLU 69 HB2 0.16 0.01 0.11 -0.04 2.09 2.33 1sg7A14 GLU 69 HB3 0.13 0.08 0.17 -0.04 1.99 2.33 1sg7A14 GLU 69 HG2 0.46 -0.00 -0.15 -0.04 2.34 2.61 1sg7A14 GLU 69 HG3 0.52 -0.04 0.02 -0.04 2.34 2.80 1sg7A14 GLU 70 H 0.02 0.89 -0.17 -0.55 8.60 8.80 1sg7A14 GLU 70 HA 0.19 -0.04 0.37 -0.75 4.29 4.04 1sg7A14 GLU 70 HB2 0.03 0.09 0.07 -0.04 2.09 2.23 1sg7A14 GLU 70 HB3 0.00 0.07 0.19 -0.04 1.99 2.22 1sg7A14 GLU 70 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.28 1sg7A14 GLU 70 HG3 0.05 -0.03 -0.05 -0.04 2.34 2.27 1sg7A14 THR 71 H -0.13 1.03 0.13 -0.55 8.28 8.77 1sg7A14 THR 71 HA 0.03 -0.05 0.41 -0.75 4.39 4.02 1sg7A14 THR 71 HB -0.32 0.14 0.20 -0.04 4.32 4.31 1sg7A14 THR 71 HG23 0.16 -0.03 -0.06 -0.04 1.22 1.25 1sg7A14 ALA 72 H -0.33 0.88 -0.15 -0.55 8.40 8.25 1sg7A14 ALA 72 HA -0.38 -0.06 0.41 -0.75 4.34 3.56 1sg7A14 ALA 72 HB3 -1.77 0.00 0.05 -0.04 1.41 -0.35 1sg7A14 HIS 73 H 0.08 0.68 -0.15 -0.55 8.41 8.48 1sg7A14 HIS 73 HA 0.34 -0.08 0.39 -0.75 4.63 4.53 1sg7A14 HIS 73 HB2 0.22 0.31 0.27 -0.04 3.26 4.02 1sg7A14 HIS 73 HB3 0.40 -0.08 -0.00 -0.04 3.20 3.48 1sg7A14 HIS 73 HD2 0.34 0.17 -0.38 -0.04 6.97 7.05 1sg7A14 HIS 73 HE1 0.28 -0.06 -0.01 -0.04 7.75 7.92 1sg7A14 LYS 74 H 0.17 0.54 -0.11 -0.55 8.42 8.47 1sg7A14 LYS 74 HA 0.22 -0.02 0.39 -0.75 4.32 4.15 1sg7A14 LYS 74 HB2 0.07 0.20 0.27 -0.04 1.87 2.37 1sg7A14 LYS 74 HB3 0.07 -0.06 0.01 -0.04 1.79 1.78 1sg7A14 LYS 74 HG2 0.07 -0.04 0.01 -0.04 1.46 1.46 1sg7A14 LYS 74 HG3 0.12 -0.04 0.01 -0.04 1.46 1.51 1sg7A14 LYS 74 HD2 0.08 -0.05 -0.14 -0.04 1.69 1.54 1sg7A14 LYS 74 HD3 0.07 0.10 -0.22 -0.04 1.68 1.59 1sg7A14 LYS 74 HE2 0.05 0.01 -0.01 -0.04 2.99 3.01 1sg7A14 LYS 74 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.93 1sg7A14 VAL 75 H -0.01 0.78 -0.01 -0.55 8.24 8.45 1sg7A14 VAL 75 HA -0.00 0.01 0.42 -0.75 4.13 3.81 1sg7A14 VAL 75 HB -0.11 0.06 0.19 -0.04 2.12 2.22 1sg7A14 VAL 75 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 1sg7A14 VAL 75 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.83 1sg7A14 ALA 76 H -0.17 0.86 0.03 -0.55 8.40 8.57 1sg7A14 ALA 76 HA -0.24 -0.09 0.30 -0.75 4.34 3.55 1sg7A14 ALA 76 HB3 -0.89 0.01 0.16 -0.04 1.41 0.64 1sg7A14 TRP 77 H -0.07 0.63 -0.32 -0.55 7.97 7.66 1sg7A14 TRP 77 HA -0.14 -0.07 0.40 -0.75 4.62 4.05 1sg7A14 TRP 77 HB2 -0.02 0.24 0.17 -0.04 3.23 3.59 1sg7A14 TRP 77 HB3 -0.05 -0.03 -0.02 -0.04 3.23 3.09 1sg7A14 TRP 77 HD1 0.19 0.12 -0.08 -0.04 7.22 7.41 1sg7A14 TRP 77 HE1 0.25 -0.06 -0.06 -0.04 10.20 10.29 1sg7A14 TRP 77 HE3 -0.67 -0.06 0.00 -0.04 7.59 6.82 1sg7A14 TRP 77 HZ2 -0.03 0.02 -0.10 -0.04 7.44 7.29 1sg7A14 TRP 77 HZ3 -2.91 -0.01 -0.16 -0.04 7.13 4.02 1sg7A14 TRP 77 HH2 -0.53 0.05 -0.09 -0.04 7.19 6.58 1sg7A14 ALA 78 H 0.11 0.52 -0.19 -0.55 8.40 8.29 1sg7A14 ALA 78 HA 0.11 -0.02 0.37 -0.75 4.34 4.05 1sg7A14 ALA 78 HB3 0.02 0.03 0.15 -0.04 1.41 1.56 1sg7A14 ALA 79 H -0.03 0.46 -0.25 -0.55 8.40 8.04 1sg7A14 ALA 79 HA 0.04 0.02 0.42 -0.75 4.34 4.07 1sg7A14 ALA 79 HB3 -0.05 0.00 0.04 -0.04 1.41 1.36 1sg7A14 VAL 80 H -0.07 0.62 -0.03 -0.55 8.24 8.21 1sg7A14 VAL 80 HA 0.04 -0.11 0.41 -0.75 4.13 3.70 1sg7A14 VAL 80 HB -0.15 0.14 0.20 -0.04 2.12 2.27 1sg7A14 VAL 80 HG13 -0.45 -0.04 -0.12 -0.04 0.97 0.32 1sg7A14 VAL 80 HG23 -0.37 0.06 0.00 -0.04 0.95 0.61 1sg7A14 LYS 81 H 0.15 1.08 0.02 -0.55 8.42 9.12 1sg7A14 LYS 81 HA 0.42 0.20 0.50 -0.75 4.32 4.68 1sg7A14 LYS 81 HB2 0.21 0.08 0.09 -0.04 1.87 2.21 1sg7A14 LYS 81 HB3 0.30 -0.06 0.11 -0.04 1.79 2.09 1sg7A14 LYS 81 HG2 0.63 -0.05 0.03 -0.04 1.46 2.02 1sg7A14 LYS 81 HG3 0.19 0.02 -0.01 -0.04 1.46 1.62 1sg7A14 LYS 81 HD2 0.18 0.01 -0.09 -0.04 1.69 1.75 1sg7A14 LYS 81 HD3 0.26 -0.03 -0.01 -0.04 1.68 1.86 1sg7A14 LYS 81 HE2 -0.07 -0.02 -0.06 -0.04 2.99 2.81 1sg7A14 LYS 81 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.89 1sg7A14 HIS 82 H 0.22 0.18 -0.79 -0.55 8.41 7.48 1sg7A14 HIS 82 HA 0.07 0.07 0.66 -0.75 4.63 4.68 1sg7A14 HIS 82 HB2 0.05 0.24 0.21 -0.04 3.26 3.72 1sg7A14 HIS 82 HB3 0.04 -0.05 0.16 -0.04 3.20 3.30 1sg7A14 HIS 82 HD2 0.02 -0.05 -0.03 -0.04 6.97 6.86 1sg7A14 HIS 82 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71 1sg7A14 GLU 83 H 0.17 0.70 0.22 -0.55 8.60 9.15 1sg7A14 GLU 83 HA -0.08 0.07 0.73 -0.75 4.29 4.25 1sg7A14 GLU 83 HB2 0.20 -0.02 0.02 -0.04 2.09 2.24 1sg7A14 GLU 83 HB3 -0.06 -0.13 0.14 -0.04 1.99 1.91 1sg7A14 GLU 83 HG2 0.10 -0.00 -0.02 -0.04 2.34 2.37 1sg7A14 GLU 83 HG3 0.09 0.12 0.04 -0.04 2.34 2.55 1sg7A14 TYR 84 H 0.23 0.68 -0.02 -0.55 8.29 8.63 1sg7A14 TYR 84 HA 0.06 -0.06 0.95 -0.75 4.56 4.75 1sg7A14 TYR 84 HB2 0.06 0.13 0.03 -0.04 3.06 3.24 1sg7A14 TYR 84 HB3 0.26 -0.03 -0.21 -0.04 2.98 2.95 1sg7A14 TYR 84 HD2 0.06 0.03 -0.33 -0.04 7.15 6.86 1sg7A14 TYR 84 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.74 1sg7A14 ALA 85 H 0.02 0.91 0.34 -0.55 8.40 9.12 1sg7A14 ALA 85 HA 0.34 0.23 0.96 -0.75 4.34 5.11 1sg7A14 ALA 85 HB3 -0.17 0.04 -0.02 -0.04 1.41 1.21 1sg7A14 LYS 86 H -0.34 0.18 0.17 -0.55 8.42 7.88 1sg7A14 LYS 86 HA -0.58 0.27 1.02 -0.75 4.32 4.27 1sg7A14 LYS 86 HB2 -3.08 -0.09 0.02 -0.04 1.87 -1.33 1sg7A14 LYS 86 HB3 -0.82 -0.01 0.15 -0.04 1.79 1.07 1sg7A14 LYS 86 HG2 -0.53 0.30 0.05 -0.04 1.46 1.24 1sg7A14 LYS 86 HG3 -1.24 0.01 -0.24 -0.04 1.46 -0.06 1sg7A14 LYS 86 HD2 -0.37 -0.07 -0.12 -0.04 1.69 1.09 1sg7A14 LYS 86 HD3 -0.91 -0.08 -0.05 -0.04 1.68 0.60 1sg7A14 LYS 86 HE2 -0.27 -0.09 0.00 -0.04 2.99 2.59 1sg7A14 LYS 86 HE3 -0.29 0.33 0.10 -0.04 2.99 3.09 1sg7A14 GLY 87 H -0.03 0.39 0.25 -0.55 8.43 8.50 1sg7A14 GLY 87 HA2 0.07 0.13 0.48 -0.51 4.01 4.18 1sg7A14 GLY 87 HA3 -0.03 -0.03 0.36 -0.51 4.01 3.80 1sg7A14 ASP 88 H -0.05 0.11 0.12 -0.55 8.40 8.03 1sg7A14 ASP 88 HA -0.06 0.15 0.41 -0.75 4.63 4.37 1sg7A14 ASP 88 HB2 -0.03 0.01 0.23 -0.04 2.71 2.88 1sg7A14 ASP 88 HB3 -0.03 0.01 0.15 -0.04 2.70 2.78 1sg7A14 ASP 89 H -0.09 0.28 -1.25 -0.55 8.40 6.79 1sg7A14 ASP 89 HA -0.04 0.20 0.71 -0.75 4.63 4.73 1sg7A14 ASP 89 HB2 -0.03 -0.04 -0.04 -0.04 2.71 2.56 1sg7A14 ASP 89 HB3 -0.02 -0.06 0.13 -0.04 2.70 2.71 1sg7A14 ASP 90 H -0.02 0.14 0.06 -0.55 8.40 8.04 1sg7A14 ASP 90 HA -0.09 0.25 0.83 -0.75 4.63 4.87 1sg7A14 ASP 90 HB2 0.03 -0.03 0.14 -0.04 2.71 2.80 1sg7A14 ASP 90 HB3 0.07 0.04 0.24 -0.04 2.70 3.01 1sg7A14 LYS 91 H -0.10 0.11 -0.51 -0.55 8.42 7.37 1sg7A14 LYS 91 HA 0.24 0.24 0.94 -0.75 4.32 4.99 1sg7A14 LYS 91 HB2 0.04 -0.15 -0.02 -0.04 1.87 1.69 1sg7A14 LYS 91 HB3 0.12 0.10 0.00 -0.04 1.79 1.97 1sg7A14 LYS 91 HG2 0.14 0.11 0.15 -0.04 1.46 1.82 1sg7A14 LYS 91 HG3 0.09 -0.02 -0.17 -0.04 1.46 1.33 1sg7A14 LYS 91 HD2 0.06 0.02 -0.03 -0.04 1.69 1.70 1sg7A14 LYS 91 HD3 0.04 0.04 -0.03 -0.04 1.68 1.69 1sg7A14 LYS 91 HE2 0.03 -0.09 -0.07 -0.04 2.99 2.81 1sg7A14 LYS 91 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1sg7A14 TRP 92 H 0.48 0.55 0.21 -0.55 7.97 8.66 1sg7A14 TRP 92 HA 0.23 0.32 1.09 -0.75 4.62 5.51 1sg7A14 TRP 92 HB2 0.16 -0.04 -0.13 -0.04 3.23 3.18 1sg7A14 TRP 92 HB3 0.24 -0.03 -0.25 -0.04 3.23 3.14 1sg7A14 TRP 92 HD1 0.24 0.00 -0.26 -0.04 7.22 7.16 1sg7A14 TRP 92 HE1 0.14 0.05 -0.19 -0.04 10.20 10.16 1sg7A14 TRP 92 HE3 0.21 0.00 -0.67 -0.04 7.59 7.09 1sg7A14 TRP 92 HZ2 -0.44 -0.01 -0.08 -0.04 7.44 6.86 1sg7A14 TRP 92 HZ3 0.15 0.10 0.02 -0.04 7.13 7.36 1sg7A14 TRP 92 HH2 -0.06 0.00 -0.03 -0.04 7.19 7.06 1sg7A14 HIS 93 H 0.23 0.90 0.40 -0.55 8.41 9.40 1sg7A14 HIS 93 HA 0.33 0.06 0.88 -0.75 4.63 5.16 1sg7A14 HIS 93 HB2 0.10 0.05 0.05 -0.04 3.26 3.41 1sg7A14 HIS 93 HB3 0.12 0.03 -0.05 -0.04 3.20 3.26 1sg7A14 HIS 93 HD2 0.04 0.08 -0.12 -0.04 6.97 6.93 1sg7A14 HIS 93 HE1 -0.02 0.00 -0.38 -0.04 7.75 7.31 1sg7A14 LYS 94 H 0.20 0.07 0.19 -0.55 8.42 8.33 1sg7A14 LYS 94 HA -1.25 0.12 0.75 -0.75 4.32 3.19 1sg7A14 LYS 94 HB2 -0.53 -0.15 0.20 -0.04 1.87 1.35 1sg7A14 LYS 94 HB3 -0.25 0.06 0.11 -0.04 1.79 1.68 1sg7A14 LYS 94 HG2 -0.48 -0.11 0.10 -0.04 1.46 0.93 1sg7A14 LYS 94 HG3 -1.65 -0.03 0.08 -0.04 1.46 -0.17 1sg7A14 LYS 94 HD2 -0.04 -0.09 0.04 -0.04 1.69 1.55 1sg7A14 LYS 94 HD3 -0.11 0.11 -0.00 -0.04 1.68 1.64 1sg7A14 LYS 94 HE2 -0.10 -0.01 0.05 -0.04 2.99 2.88 1sg7A14 LYS 94 HE3 0.10 -0.07 -0.03 -0.04 2.99 2.95 1sg7A14 LYS 95 H -0.31 0.58 0.14 -0.55 8.42 8.28 1sg7A14 LYS 95 HA -0.09 0.09 0.58 -0.75 4.32 4.15 1sg7A14 LYS 95 HB2 -0.08 0.00 -0.39 -0.04 1.87 1.36 1sg7A14 LYS 95 HB3 -0.08 0.03 -0.11 -0.04 1.79 1.59 1sg7A14 LYS 95 HG2 -0.15 -0.03 -0.12 -0.04 1.46 1.12 1sg7A14 LYS 95 HG3 -0.02 0.11 -0.26 -0.04 1.46 1.25 1sg7A14 LYS 95 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.63 1sg7A14 LYS 95 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 1sg7A14 LYS 95 HE2 0.01 0.06 -0.03 -0.04 2.99 2.99 1sg7A14 LYS 95 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1sg7A14 SER 96 H -0.22 0.27 0.08 -0.55 8.46 8.04 1sg7A14 SER 96 HA -0.07 0.25 0.72 -0.75 4.49 4.64 1sg7A14 SER 96 HB2 -0.11 0.09 0.07 -0.04 3.95 3.96 1sg7A14 SER 96 HB3 -0.07 -0.05 0.10 -0.04 3.93 3.87