============================================================================= 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 5.747 -2.848 3.073 -99.200 -91.000 HIS 14 0.900 20.887 -2.650 2.795 -99.200 -91.000 HIS 19 0.900 8.366 11.269 6.476 -99.200 -91.000 TYR 24 0.840 8.062 1.338 -0.547 -99.200 -91.000 PHE 28 1.000 2.697 -2.438 0.017 -99.200 -91.000 TRP 32 1.040 -2.884 -4.406 2.181 -99.200 -91.000 TRP6 32 1.020 -4.411 -3.705 3.835 -99.200 -91.000 TYR 35 0.840 -4.629 -4.155 -6.231 -99.200 -91.000 HIS 52 0.900 6.097 -4.308 -2.924 -99.200 -91.000 TRP 56 1.040 9.640 1.619 -4.864 -99.200 -91.000 TRP6 56 1.020 11.614 2.683 -4.137 -99.200 -91.000 HIS 61 0.900 4.855 13.929 -5.726 -99.200 -91.000 TYR 63 0.840 12.627 10.507 1.519 -99.200 -91.000 TRP 71 1.040 15.401 5.635 -3.842 -99.200 -91.000 TRP6 71 1.020 14.035 6.477 -5.567 -99.200 -91.000 HIS 72 0.900 18.616 12.766 -3.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sg7A13 PRO 22 HA -0.22 -0.02 0.13 -0.51 4.44 3.82 1sg7A13 PRO 22 HB2 -1.23 -0.01 -0.16 -0.04 2.28 0.84 1sg7A13 PRO 22 HB3 -0.29 -0.01 0.01 -0.04 2.02 1.70 1sg7A13 PRO 22 HG2 -0.32 -0.00 -0.02 -0.04 2.03 1.64 1sg7A13 PRO 22 HG3 -0.04 0.00 0.01 -0.04 2.03 1.95 1sg7A13 PRO 22 HD2 -0.56 -0.04 0.01 -0.04 3.68 3.05 1sg7A13 PRO 22 HD3 -0.28 0.03 -0.00 -0.04 3.65 3.36 1sg7A13 TYR 23 H -0.53 0.27 0.04 -0.55 8.29 7.52 1sg7A13 TYR 23 HA -0.24 0.10 0.83 -0.75 4.56 4.50 1sg7A13 TYR 23 HB2 -0.30 0.07 -0.04 -0.04 3.06 2.75 1sg7A13 TYR 23 HB3 -0.25 -0.11 -0.14 -0.04 2.98 2.44 1sg7A13 TYR 23 HD2 -0.38 0.12 -0.33 -0.04 7.15 6.52 1sg7A13 TYR 23 HE2 -0.62 0.08 -0.14 -0.04 6.85 6.13 1sg7A13 LYS 24 H -0.04 -0.09 0.09 -0.55 8.42 7.82 1sg7A13 LYS 24 HA -0.10 0.31 0.93 -0.75 4.32 4.71 1sg7A13 LYS 24 HB2 -0.07 -0.01 -0.02 -0.04 1.87 1.74 1sg7A13 LYS 24 HB3 -0.06 -0.02 -0.03 -0.04 1.79 1.64 1sg7A13 LYS 24 HG2 -0.06 0.01 -0.05 -0.04 1.46 1.32 1sg7A13 LYS 24 HG3 -0.06 0.02 0.01 -0.04 1.46 1.38 1sg7A13 LYS 24 HD2 -0.13 0.09 -0.26 -0.04 1.69 1.34 1sg7A13 LYS 24 HD3 -0.09 0.00 -0.10 -0.04 1.68 1.45 1sg7A13 LYS 24 HE2 -0.08 -0.03 0.04 -0.04 2.99 2.88 1sg7A13 LYS 24 HE3 -0.15 0.08 0.06 -0.04 2.99 2.93 1sg7A13 THR 25 H -0.08 -0.21 0.13 -0.55 8.28 7.58 1sg7A13 THR 25 HA -0.06 0.34 0.96 -0.75 4.39 4.88 1sg7A13 THR 25 HB -0.06 0.09 0.05 -0.04 4.32 4.36 1sg7A13 THR 25 HG23 -0.05 0.03 -0.23 -0.04 1.22 0.93 1sg7A13 LYS 26 H -0.12 -0.12 0.16 -0.55 8.42 7.78 1sg7A13 LYS 26 HA -0.24 0.13 0.33 -0.75 4.32 3.79 1sg7A13 LYS 26 HB2 -0.11 0.01 -0.41 -0.04 1.87 1.32 1sg7A13 LYS 26 HB3 -0.16 0.06 -0.10 -0.04 1.79 1.55 1sg7A13 LYS 26 HG2 -0.20 -0.17 -0.25 -0.04 1.46 0.80 1sg7A13 LYS 26 HG3 -0.15 0.20 0.02 -0.04 1.46 1.48 1sg7A13 LYS 26 HD2 -0.09 -0.14 0.01 -0.04 1.69 1.42 1sg7A13 LYS 26 HD3 -0.07 0.09 -0.04 -0.04 1.68 1.62 1sg7A13 LYS 26 HE2 -0.08 -0.00 -0.06 -0.04 2.99 2.81 1sg7A13 LYS 26 HE3 -0.12 0.03 -0.00 -0.04 2.99 2.85 1sg7A13 SER 27 H -0.13 0.15 0.16 -0.55 8.46 8.10 1sg7A13 SER 27 HA -0.16 0.17 0.39 -0.75 4.49 4.13 1sg7A13 SER 27 HB2 -0.09 -0.01 0.04 -0.04 3.95 3.85 1sg7A13 SER 27 HB3 -0.10 0.11 0.11 -0.04 3.93 4.01 1sg7A13 ASP 28 H -0.15 -0.29 -0.39 -0.55 8.40 7.03 1sg7A13 ASP 28 HA -0.07 0.13 0.41 -0.75 4.63 4.35 1sg7A13 ASP 28 HB2 -0.06 -0.43 0.15 -0.04 2.71 2.33 1sg7A13 ASP 28 HB3 0.09 0.37 0.18 -0.04 2.70 3.30 1sg7A13 LEU 29 H -0.41 0.38 -0.48 -0.55 8.37 7.31 1sg7A13 LEU 29 HA -1.26 0.01 0.28 -0.75 4.35 2.62 1sg7A13 LEU 29 HB2 -0.52 0.05 0.03 -0.04 1.64 1.16 1sg7A13 LEU 29 HB3 -0.84 -0.03 0.06 -0.04 1.64 0.79 1sg7A13 LEU 29 HG -0.75 -0.03 0.10 -0.04 1.64 0.92 1sg7A13 LEU 29 HD13 -0.55 -0.03 0.05 -0.04 0.93 0.36 1sg7A13 LEU 29 HD23 -1.59 -0.02 -0.03 -0.04 0.89 -0.79 1sg7A13 PRO 30 HA -0.01 0.13 0.47 -0.51 4.44 4.52 1sg7A13 PRO 30 HB2 0.01 -0.12 0.01 -0.04 2.28 2.14 1sg7A13 PRO 30 HB3 0.09 0.08 0.10 -0.04 2.02 2.24 1sg7A13 PRO 30 HG2 0.19 0.07 0.05 -0.04 2.03 2.29 1sg7A13 PRO 30 HG3 0.32 0.11 0.06 -0.04 2.03 2.49 1sg7A13 PRO 30 HD2 -0.69 0.04 0.16 -0.04 3.68 3.15 1sg7A13 PRO 30 HD3 -0.58 0.14 0.17 -0.04 3.65 3.34 1sg7A13 GLU 31 H -0.00 0.23 0.21 -0.55 8.60 8.49 1sg7A13 GLU 31 HA -0.02 0.13 0.39 -0.75 4.29 4.04 1sg7A13 GLU 31 HB2 0.15 0.07 0.05 -0.04 2.09 2.31 1sg7A13 GLU 31 HB3 0.03 0.08 0.16 -0.04 1.99 2.22 1sg7A13 GLU 31 HG2 0.05 -0.33 0.15 -0.04 2.34 2.18 1sg7A13 GLU 31 HG3 0.07 0.08 -0.01 -0.04 2.34 2.44 1sg7A13 SER 32 H 0.07 0.09 -0.19 -0.55 8.46 7.88 1sg7A13 SER 32 HA 0.14 0.15 0.32 -0.75 4.49 4.34 1sg7A13 SER 32 HB2 0.10 -0.03 0.06 -0.04 3.95 4.03 1sg7A13 SER 32 HB3 0.17 0.01 -0.09 -0.04 3.93 3.97 1sg7A13 VAL 33 H 0.00 0.29 -0.89 -0.55 8.24 7.09 1sg7A13 VAL 33 HA 0.13 0.18 0.72 -0.75 4.13 4.40 1sg7A13 VAL 33 HB -0.42 0.17 0.14 -0.04 2.12 1.96 1sg7A13 VAL 33 HG13 -1.28 -0.02 -0.12 -0.04 0.97 -0.48 1sg7A13 VAL 33 HG23 -0.03 -0.03 -0.09 -0.04 0.95 0.77 1sg7A13 LYS 34 H -0.17 0.75 0.10 -0.55 8.42 8.55 1sg7A13 LYS 34 HA -0.20 0.02 0.42 -0.75 4.32 3.80 1sg7A13 LYS 34 HB2 -0.16 0.03 0.01 -0.04 1.87 1.71 1sg7A13 LYS 34 HB3 -0.18 -0.00 0.04 -0.04 1.79 1.60 1sg7A13 LYS 34 HG2 -0.29 -0.08 -0.06 -0.04 1.46 0.99 1sg7A13 LYS 34 HG3 -0.30 -0.00 -0.23 -0.04 1.46 0.88 1sg7A13 LYS 34 HD2 -0.18 -0.14 0.02 -0.04 1.69 1.36 1sg7A13 LYS 34 HD3 -0.24 0.08 -0.11 -0.04 1.68 1.36 1sg7A13 LYS 34 HE2 -0.14 -0.13 -0.68 -0.04 2.99 2.00 1sg7A13 LYS 34 HE3 -0.13 -0.10 -0.08 -0.04 2.99 2.63 1sg7A13 HIS 35 H 0.07 0.47 -0.30 -0.55 8.41 8.11 1sg7A13 HIS 35 HA 0.02 0.08 0.50 -0.75 4.63 4.48 1sg7A13 HIS 35 HB2 0.03 0.45 0.13 -0.04 3.26 3.83 1sg7A13 HIS 35 HB3 0.06 -0.01 0.02 -0.04 3.20 3.23 1sg7A13 HIS 35 HD2 0.00 -0.09 -0.03 -0.04 6.97 6.81 1sg7A13 HIS 35 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 1sg7A13 VAL 36 H 0.12 0.07 -0.79 -0.55 8.24 7.09 1sg7A13 VAL 36 HA 0.26 0.14 0.81 -0.75 4.13 4.59 1sg7A13 VAL 36 HB 0.76 -0.18 0.05 -0.04 2.12 2.71 1sg7A13 VAL 36 HG13 0.27 0.30 -0.09 -0.04 0.97 1.40 1sg7A13 VAL 36 HG23 0.42 -0.06 -0.01 -0.04 0.95 1.25 1sg7A13 LEU 37 H 0.03 0.41 0.14 -0.55 8.37 8.41 1sg7A13 LEU 37 HA 0.02 0.07 0.63 -0.75 4.35 4.31 1sg7A13 LEU 37 HB2 -0.27 0.23 -0.00 -0.04 1.64 1.56 1sg7A13 LEU 37 HB3 -0.30 -0.19 -0.23 -0.04 1.64 0.89 1sg7A13 LEU 37 HG -0.54 -0.20 -0.22 -0.04 1.64 0.64 1sg7A13 LEU 37 HD13 -0.42 0.00 -0.20 -0.04 0.93 0.27 1sg7A13 LEU 37 HD23 -0.70 0.01 -0.19 -0.04 0.89 -0.03 1sg7A13 PRO 38 HA 0.08 0.18 0.36 -0.51 4.44 4.56 1sg7A13 PRO 38 HB2 0.23 -0.43 0.25 -0.04 2.28 2.29 1sg7A13 PRO 38 HB3 0.21 0.11 0.16 -0.04 2.02 2.45 1sg7A13 PRO 38 HG2 0.60 -0.19 -0.00 -0.04 2.03 2.39 1sg7A13 PRO 38 HG3 0.30 0.56 0.18 -0.04 2.03 3.02 1sg7A13 PRO 38 HD2 -0.43 -0.11 0.08 -0.04 3.68 3.18 1sg7A13 PRO 38 HD3 0.18 0.30 0.21 -0.04 3.65 4.29 1sg7A13 SER 39 H 0.02 -0.07 0.06 -0.55 8.46 7.92 1sg7A13 SER 39 HA -0.04 0.31 0.74 -0.75 4.49 4.74 1sg7A13 SER 39 HB2 0.06 0.08 -0.17 -0.04 3.95 3.88 1sg7A13 SER 39 HB3 0.09 -0.12 0.15 -0.04 3.93 4.01 1sg7A13 HIS 40 H 0.21 0.25 0.18 -0.55 8.41 8.51 1sg7A13 HIS 40 HA -0.00 0.13 0.49 -0.75 4.63 4.49 1sg7A13 HIS 40 HB2 0.08 0.08 0.14 -0.04 3.26 3.52 1sg7A13 HIS 40 HB3 0.24 0.04 0.09 -0.04 3.20 3.53 1sg7A13 HIS 40 HD2 0.01 0.01 0.08 -0.04 6.97 7.03 1sg7A13 HIS 40 HE1 0.04 0.06 -0.01 -0.04 7.75 7.80 1sg7A13 ALA 41 H -0.28 -0.05 -0.51 -0.55 8.40 7.01 1sg7A13 ALA 41 HA -0.52 0.15 0.39 -0.75 4.34 3.61 1sg7A13 ALA 41 HB3 -1.53 0.04 -0.04 -0.04 1.41 -0.16 1sg7A13 GLN 42 H -0.28 0.34 -0.40 -0.55 8.47 7.58 1sg7A13 GLN 42 HA -0.36 0.09 0.42 -0.75 4.36 3.76 1sg7A13 GLN 42 HB2 -0.21 0.11 0.06 -0.04 2.15 2.07 1sg7A13 GLN 42 HB3 -0.31 0.01 0.00 -0.04 2.02 1.68 1sg7A13 GLN 42 HG2 -0.30 0.03 -0.09 -0.04 2.40 2.00 1sg7A13 GLN 42 HG3 -0.30 -0.19 -0.20 -0.04 2.39 1.66 1sg7A13 GLN 42 HE21 -0.15 0.19 -0.26 -0.04 6.97 6.72 1sg7A13 GLN 42 HE22 -0.09 0.24 -0.10 -0.04 7.69 7.70 1sg7A13 ASP 43 H -0.22 0.17 -0.22 -0.55 8.40 7.58 1sg7A13 ASP 43 HA -0.13 0.11 0.42 -0.75 4.63 4.28 1sg7A13 ASP 43 HB2 -0.05 -0.02 0.14 -0.04 2.71 2.73 1sg7A13 ASP 43 HB3 -0.34 0.11 0.10 -0.04 2.70 2.53 1sg7A13 ILE 44 H -0.39 0.45 -0.26 -0.55 8.25 7.50 1sg7A13 ILE 44 HA -0.15 0.04 0.33 -0.75 4.18 3.65 1sg7A13 ILE 44 HB -0.21 0.02 0.15 -0.04 1.89 1.81 1sg7A13 ILE 44 HG12 -0.15 -0.01 0.00 -0.04 1.49 1.28 1sg7A13 ILE 44 HG13 -0.77 0.27 0.08 -0.04 1.21 0.75 1sg7A13 ILE 44 HG23 -0.04 0.02 -0.29 -0.04 0.93 0.58 1sg7A13 ILE 44 HD13 0.29 -0.02 -0.08 -0.04 0.88 1.03 1sg7A13 TYR 45 H -0.18 0.72 -0.18 -0.55 8.29 8.10 1sg7A13 TYR 45 HA -0.27 0.07 0.34 -0.75 4.56 3.95 1sg7A13 TYR 45 HB2 -0.56 0.16 0.12 -0.04 3.06 2.74 1sg7A13 TYR 45 HB3 -0.45 -0.03 0.21 -0.04 2.98 2.67 1sg7A13 TYR 45 HD2 -0.80 0.02 -0.35 -0.04 7.15 5.98 1sg7A13 TYR 45 HE2 -1.49 0.01 -0.07 -0.04 6.85 5.27 1sg7A13 LYS 46 H -0.08 0.81 0.00 -0.55 8.42 8.60 1sg7A13 LYS 46 HA 0.17 -0.04 0.33 -0.75 4.32 4.03 1sg7A13 LYS 46 HB2 -0.30 -0.07 0.04 -0.04 1.87 1.50 1sg7A13 LYS 46 HB3 -0.12 0.14 0.12 -0.04 1.79 1.89 1sg7A13 LYS 46 HG2 -0.00 0.07 -0.43 -0.04 1.46 1.06 1sg7A13 LYS 46 HG3 0.07 -0.10 -0.18 -0.04 1.46 1.21 1sg7A13 LYS 46 HD2 -0.08 -0.35 -0.59 -0.04 1.69 0.62 1sg7A13 LYS 46 HD3 -0.13 0.19 -0.54 -0.04 1.68 1.17 1sg7A13 LYS 46 HE2 -0.05 0.04 -0.45 -0.04 2.99 2.49 1sg7A13 LYS 46 HE3 -0.07 -0.06 -0.66 -0.04 2.99 2.16 1sg7A13 GLU 47 H -0.04 0.73 -0.14 -0.55 8.60 8.60 1sg7A13 GLU 47 HA 0.02 -0.02 0.38 -0.75 4.29 3.91 1sg7A13 GLU 47 HB2 -0.03 0.11 0.15 -0.04 2.09 2.27 1sg7A13 GLU 47 HB3 0.00 -0.07 0.03 -0.04 1.99 1.91 1sg7A13 GLU 47 HG2 -0.03 -0.09 0.08 -0.04 2.34 2.26 1sg7A13 GLU 47 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.23 1sg7A13 ALA 48 H -0.02 0.64 -0.25 -0.55 8.40 8.23 1sg7A13 ALA 48 HA -0.00 0.02 0.53 -0.75 4.34 4.13 1sg7A13 ALA 48 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 1sg7A13 PHE 49 H 0.12 0.83 0.05 -0.55 8.34 8.79 1sg7A13 PHE 49 HA -0.04 0.04 0.49 -0.75 4.62 4.35 1sg7A13 PHE 49 HB2 0.04 0.00 0.01 -0.04 3.15 3.16 1sg7A13 PHE 49 HB3 0.21 0.07 0.18 -0.04 3.06 3.47 1sg7A13 PHE 49 HD2 -0.10 0.05 -0.43 -0.04 7.28 6.76 1sg7A13 PHE 49 HE2 -0.71 0.05 -0.02 -0.04 7.38 6.66 1sg7A13 PHE 49 HZ -0.28 -0.05 0.03 -0.04 7.32 6.98 1sg7A13 ASN 50 H 0.27 0.94 0.01 -0.55 8.53 9.20 1sg7A13 ASN 50 HA 0.23 -0.01 0.39 -0.75 4.76 4.61 1sg7A13 ASN 50 HB2 0.08 0.15 0.14 -0.04 2.88 3.21 1sg7A13 ASN 50 HB3 0.07 -0.02 -0.03 -0.04 2.79 2.76 1sg7A13 ASN 50 HD21 -0.25 0.13 -0.00 -0.04 7.03 6.87 1sg7A13 ASN 50 HD22 -0.14 -0.02 -0.02 -0.04 7.74 7.53 1sg7A13 SER 51 H 0.10 0.46 -0.34 -0.55 8.46 8.14 1sg7A13 SER 51 HA 0.12 0.00 0.39 -0.75 4.49 4.24 1sg7A13 SER 51 HB2 0.05 0.20 0.21 -0.04 3.95 4.37 1sg7A13 SER 51 HB3 0.03 0.09 0.11 -0.04 3.93 4.12 1sg7A13 ALA 52 H 0.01 0.52 -0.18 -0.55 8.40 8.20 1sg7A13 ALA 52 HA 0.02 0.02 0.43 -0.75 4.34 4.05 1sg7A13 ALA 52 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 1sg7A13 TRP 53 H 0.10 0.54 -0.22 -0.55 7.97 7.84 1sg7A13 TRP 53 HA -0.22 -0.01 0.40 -0.75 4.62 4.04 1sg7A13 TRP 53 HB2 -0.26 -0.05 0.03 -0.04 3.23 2.91 1sg7A13 TRP 53 HB3 -0.03 0.08 0.26 -0.04 3.23 3.50 1sg7A13 TRP 53 HD1 -0.00 -0.05 -0.04 -0.04 7.22 7.09 1sg7A13 TRP 53 HE1 -0.00 -0.02 -0.05 -0.04 10.20 10.09 1sg7A13 TRP 53 HE3 0.01 0.13 0.06 -0.04 7.59 7.76 1sg7A13 TRP 53 HZ2 0.00 -0.02 -0.05 -0.04 7.44 7.34 1sg7A13 TRP 53 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 1sg7A13 TRP 53 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.11 1sg7A13 ASP 54 H 0.50 0.93 0.07 -0.55 8.40 9.35 1sg7A13 ASP 54 HA -0.71 0.03 0.42 -0.75 4.63 3.61 1sg7A13 ASP 54 HB2 0.67 0.01 0.09 -0.04 2.71 3.43 1sg7A13 ASP 54 HB3 0.18 0.05 0.06 -0.04 2.70 2.95 1sg7A13 GLN 55 H 0.04 0.56 -0.24 -0.55 8.47 8.28 1sg7A13 GLN 55 HA -0.04 0.02 0.47 -0.75 4.36 4.05 1sg7A13 GLN 55 HB2 0.02 0.10 0.22 -0.04 2.15 2.46 1sg7A13 GLN 55 HB3 -0.01 -0.11 0.03 -0.04 2.02 1.89 1sg7A13 GLN 55 HG2 0.00 -0.07 0.05 -0.04 2.40 2.34 1sg7A13 GLN 55 HG3 0.03 0.12 0.03 -0.04 2.39 2.52 1sg7A13 GLN 55 HE21 0.01 0.01 -0.12 -0.04 6.97 6.83 1sg7A13 GLN 55 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.59 1sg7A13 TYR 56 H 0.01 0.34 -0.68 -0.55 8.29 7.41 1sg7A13 TYR 56 HA -0.11 -0.02 0.43 -0.75 4.56 4.11 1sg7A13 TYR 56 HB2 -0.17 0.42 0.29 -0.04 3.06 3.56 1sg7A13 TYR 56 HB3 -0.24 -0.06 0.27 -0.04 2.98 2.91 1sg7A13 TYR 56 HD2 -0.10 -0.01 -0.05 -0.04 7.15 6.95 1sg7A13 TYR 56 HE2 -0.04 0.05 -0.10 -0.04 6.85 6.71 1sg7A13 LYS 57 H -0.13 0.89 -0.42 -0.55 8.42 8.21 1sg7A13 LYS 57 HA -0.14 0.04 0.46 -0.75 4.32 3.92 1sg7A13 LYS 57 HB2 -0.10 0.13 0.10 -0.04 1.87 1.97 1sg7A13 LYS 57 HB3 -0.09 -0.04 0.05 -0.04 1.79 1.67 1sg7A13 LYS 57 HG2 -0.15 0.03 0.02 -0.04 1.46 1.32 1sg7A13 LYS 57 HG3 -0.09 0.03 0.05 -0.04 1.46 1.40 1sg7A13 LYS 57 HD2 -0.07 -0.01 0.03 -0.04 1.69 1.61 1sg7A13 LYS 57 HD3 -0.08 -0.03 0.09 -0.04 1.68 1.62 1sg7A13 LYS 57 HE2 -0.13 -0.01 0.03 -0.04 2.99 2.84 1sg7A13 LYS 57 HE3 -0.08 0.01 0.02 -0.04 2.99 2.90 1sg7A13 ASP 58 H -0.25 0.08 -0.49 -0.55 8.40 7.19 1sg7A13 ASP 58 HA -0.13 0.12 0.45 -0.75 4.63 4.31 1sg7A13 ASP 58 HB2 -0.29 0.03 0.07 -0.04 2.71 2.47 1sg7A13 ASP 58 HB3 -0.36 -0.01 -0.08 -0.04 2.70 2.21 1sg7A13 LYS 59 H -0.13 0.19 -0.27 -0.55 8.42 7.66 1sg7A13 LYS 59 HA -0.02 0.08 0.27 -0.75 4.32 3.89 1sg7A13 LYS 59 HB2 -0.04 0.29 -0.21 -0.04 1.87 1.87 1sg7A13 LYS 59 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.76 1sg7A13 LYS 59 HG2 0.04 -0.14 0.11 -0.04 1.46 1.42 1sg7A13 LYS 59 HG3 0.01 -0.07 0.09 -0.04 1.46 1.44 1sg7A13 LYS 59 HD2 -0.02 0.16 0.06 -0.04 1.69 1.85 1sg7A13 LYS 59 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 1sg7A13 LYS 59 HE2 -0.00 -0.06 0.06 -0.04 2.99 2.95 1sg7A13 LYS 59 HE3 -0.01 -0.05 0.07 -0.04 2.99 2.96 1sg7A13 GLU 60 H -0.00 0.28 0.09 -0.55 8.60 8.43 1sg7A13 GLU 60 HA 0.11 0.08 0.69 -0.75 4.29 4.41 1sg7A13 GLU 60 HB2 -0.25 -0.04 0.07 -0.04 2.09 1.83 1sg7A13 GLU 60 HB3 0.08 0.18 0.26 -0.04 1.99 2.46 1sg7A13 GLU 60 HG2 -0.28 0.16 -0.11 -0.04 2.34 2.06 1sg7A13 GLU 60 HG3 -0.13 -0.31 0.18 -0.04 2.34 2.04 1sg7A13 ASP 61 H -0.07 0.14 -0.02 -0.55 8.40 7.91 1sg7A13 ASP 61 HA -0.01 0.21 0.78 -0.75 4.63 4.86 1sg7A13 ASP 61 HB2 -0.01 0.03 0.21 -0.04 2.71 2.90 1sg7A13 ASP 61 HB3 -0.04 0.03 0.04 -0.04 2.70 2.69 1sg7A13 ARG 62 H 0.00 0.11 -0.95 -0.55 8.46 7.07 1sg7A13 ARG 62 HA -0.00 0.28 0.80 -0.75 4.34 4.66 1sg7A13 ARG 62 HB2 0.01 -0.17 0.11 -0.04 1.90 1.80 1sg7A13 ARG 62 HB3 -0.00 0.09 0.08 -0.04 1.80 1.92 1sg7A13 ARG 62 HG2 -0.01 -0.22 -0.34 -0.04 1.67 1.06 1sg7A13 ARG 62 HG3 -0.02 0.13 -0.02 -0.04 1.67 1.72 1sg7A13 ARG 62 HD2 -0.02 0.05 -0.08 -0.04 3.22 3.12 1sg7A13 ARG 62 HD3 -0.02 0.07 -0.54 -0.04 3.22 2.69 1sg7A13 ARG 63 H 0.01 0.09 0.09 -0.55 8.46 8.09 1sg7A13 ARG 63 HA 0.01 0.26 0.84 -0.75 4.34 4.70 1sg7A13 ARG 63 HB2 0.01 0.04 0.04 -0.04 1.90 1.95 1sg7A13 ARG 63 HB3 0.01 0.05 0.05 -0.04 1.80 1.86 1sg7A13 ARG 63 HG2 0.01 -0.03 0.15 -0.04 1.67 1.76 1sg7A13 ARG 63 HG3 0.02 0.01 0.02 -0.04 1.67 1.67 1sg7A13 ARG 63 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1sg7A13 ARG 63 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1sg7A13 ASP 64 H 0.03 0.09 0.07 -0.55 8.40 8.04 1sg7A13 ASP 64 HA 0.03 0.17 0.75 -0.75 4.63 4.83 1sg7A13 ASP 64 HB2 0.03 0.04 0.12 -0.04 2.71 2.86 1sg7A13 ASP 64 HB3 0.06 0.10 0.23 -0.04 2.70 3.05 1sg7A13 ASP 65 H 0.02 0.42 -0.51 -0.55 8.40 7.78 1sg7A13 ASP 65 HA -0.00 0.31 0.52 -0.75 4.63 4.70 1sg7A13 ASP 65 HB2 0.03 -0.06 0.04 -0.04 2.71 2.68 1sg7A13 ASP 65 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 1sg7A13 ALA 66 H 0.02 0.14 -0.20 -0.55 8.40 7.82 1sg7A13 ALA 66 HA 0.04 0.07 0.37 -0.75 4.34 4.07 1sg7A13 ALA 66 HB3 0.03 0.03 0.05 -0.04 1.41 1.49 1sg7A13 SER 67 H 0.00 0.18 -0.28 -0.55 8.46 7.81 1sg7A13 SER 67 HA -0.00 0.01 0.35 -0.75 4.49 4.10 1sg7A13 SER 67 HB2 0.05 -0.05 0.14 -0.04 3.95 4.06 1sg7A13 SER 67 HB3 0.10 0.16 0.10 -0.04 3.93 4.26 1sg7A13 ARG 68 H -0.23 0.31 -0.29 -0.55 8.46 7.70 1sg7A13 ARG 68 HA -2.33 0.01 0.40 -0.75 4.34 1.66 1sg7A13 ARG 68 HB2 -0.42 -0.03 0.21 -0.04 1.90 1.62 1sg7A13 ARG 68 HB3 -0.24 0.24 0.32 -0.04 1.80 2.08 1sg7A13 ARG 68 HG2 -0.59 -0.03 0.04 -0.04 1.67 1.04 1sg7A13 ARG 68 HG3 -0.29 0.06 0.14 -0.04 1.67 1.54 1sg7A13 ARG 68 HD2 -0.07 -0.01 -0.46 -0.04 3.22 2.64 1sg7A13 ARG 68 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1sg7A13 GLU 69 H -0.10 0.53 0.05 -0.55 8.60 8.53 1sg7A13 GLU 69 HA 0.06 -0.01 0.35 -0.75 4.29 3.94 1sg7A13 GLU 69 HB2 0.15 0.02 0.12 -0.04 2.09 2.34 1sg7A13 GLU 69 HB3 0.13 0.07 0.19 -0.04 1.99 2.34 1sg7A13 GLU 69 HG2 0.49 -0.01 -0.16 -0.04 2.34 2.63 1sg7A13 GLU 69 HG3 0.43 -0.04 0.02 -0.04 2.34 2.71 1sg7A13 GLU 70 H 0.04 0.97 -0.15 -0.55 8.60 8.91 1sg7A13 GLU 70 HA 0.27 -0.04 0.36 -0.75 4.29 4.11 1sg7A13 GLU 70 HB2 0.05 0.07 0.04 -0.04 2.09 2.20 1sg7A13 GLU 70 HB3 0.02 0.08 0.18 -0.04 1.99 2.23 1sg7A13 GLU 70 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.29 1sg7A13 GLU 70 HG3 0.08 -0.03 -0.07 -0.04 2.34 2.29 1sg7A13 THR 71 H -0.11 1.00 0.10 -0.55 8.28 8.72 1sg7A13 THR 71 HA 0.04 -0.05 0.40 -0.75 4.39 4.02 1sg7A13 THR 71 HB -0.27 0.14 0.20 -0.04 4.32 4.36 1sg7A13 THR 71 HG23 0.15 -0.03 -0.07 -0.04 1.22 1.23 1sg7A13 ALA 72 H -0.34 0.89 -0.13 -0.55 8.40 8.27 1sg7A13 ALA 72 HA -0.36 -0.06 0.41 -0.75 4.34 3.57 1sg7A13 ALA 72 HB3 -1.80 0.02 0.08 -0.04 1.41 -0.33 1sg7A13 HIS 73 H 0.05 0.71 -0.14 -0.55 8.41 8.50 1sg7A13 HIS 73 HA 0.49 -0.09 0.37 -0.75 4.63 4.65 1sg7A13 HIS 73 HB2 0.24 0.33 0.27 -0.04 3.26 4.07 1sg7A13 HIS 73 HB3 0.43 -0.09 0.00 -0.04 3.20 3.50 1sg7A13 HIS 73 HD2 0.50 -0.05 0.01 -0.04 6.97 7.39 1sg7A13 HIS 73 HE1 0.16 -0.04 -0.07 -0.04 7.75 7.76 1sg7A13 LYS 74 H 0.20 0.60 -0.09 -0.55 8.42 8.56 1sg7A13 LYS 74 HA 0.22 -0.04 0.39 -0.75 4.32 4.14 1sg7A13 LYS 74 HB2 0.08 0.18 0.25 -0.04 1.87 2.34 1sg7A13 LYS 74 HB3 0.08 -0.06 0.01 -0.04 1.79 1.78 1sg7A13 LYS 74 HG2 0.08 -0.04 0.01 -0.04 1.46 1.47 1sg7A13 LYS 74 HG3 0.14 -0.04 0.01 -0.04 1.46 1.53 1sg7A13 LYS 74 HD2 0.09 -0.06 -0.16 -0.04 1.69 1.52 1sg7A13 LYS 74 HD3 0.08 0.04 -0.29 -0.04 1.68 1.48 1sg7A13 LYS 74 HE2 0.06 0.00 -0.02 -0.04 2.99 3.00 1sg7A13 LYS 74 HE3 0.06 -0.03 -0.05 -0.04 2.99 2.93 1sg7A13 VAL 75 H 0.01 0.80 -0.04 -0.55 8.24 8.46 1sg7A13 VAL 75 HA 0.02 0.01 0.46 -0.75 4.13 3.87 1sg7A13 VAL 75 HB -0.08 0.05 0.18 -0.04 2.12 2.23 1sg7A13 VAL 75 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1sg7A13 VAL 75 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 1sg7A13 ALA 76 H -0.13 0.92 0.07 -0.55 8.40 8.72 1sg7A13 ALA 76 HA -0.23 -0.06 0.32 -0.75 4.34 3.62 1sg7A13 ALA 76 HB3 -0.77 0.02 0.11 -0.04 1.41 0.73 1sg7A13 TRP 77 H -0.22 0.65 -0.28 -0.55 7.97 7.57 1sg7A13 TRP 77 HA -0.38 -0.07 0.38 -0.75 4.62 3.81 1sg7A13 TRP 77 HB2 -0.08 0.24 0.15 -0.04 3.23 3.49 1sg7A13 TRP 77 HB3 -0.09 -0.03 -0.03 -0.04 3.23 3.04 1sg7A13 TRP 77 HD1 0.15 0.12 -0.11 -0.04 7.22 7.34 1sg7A13 TRP 77 HE1 0.27 -0.05 -0.07 -0.04 10.20 10.31 1sg7A13 TRP 77 HE3 -0.72 -0.07 -0.00 -0.04 7.59 6.76 1sg7A13 TRP 77 HZ2 0.09 0.03 -0.09 -0.04 7.44 7.42 1sg7A13 TRP 77 HZ3 -2.87 -0.02 -0.15 -0.04 7.13 4.05 1sg7A13 TRP 77 HH2 -0.20 0.07 -0.08 -0.04 7.19 6.94 1sg7A13 ALA 78 H 0.09 0.46 -0.26 -0.55 8.40 8.15 1sg7A13 ALA 78 HA 0.13 -0.02 0.36 -0.75 4.34 4.05 1sg7A13 ALA 78 HB3 0.07 0.03 0.16 -0.04 1.41 1.62 1sg7A13 ALA 79 H -0.03 0.47 -0.26 -0.55 8.40 8.04 1sg7A13 ALA 79 HA 0.05 0.02 0.44 -0.75 4.34 4.09 1sg7A13 ALA 79 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 1sg7A13 VAL 80 H -0.12 0.62 -0.04 -0.55 8.24 8.15 1sg7A13 VAL 80 HA 0.02 -0.10 0.41 -0.75 4.13 3.70 1sg7A13 VAL 80 HB -0.19 0.13 0.21 -0.04 2.12 2.23 1sg7A13 VAL 80 HG13 -0.51 -0.04 -0.13 -0.04 0.97 0.25 1sg7A13 VAL 80 HG23 -0.44 -0.00 -0.05 -0.04 0.95 0.42 1sg7A13 LYS 81 H 0.11 1.15 0.06 -0.55 8.42 9.19 1sg7A13 LYS 81 HA 0.42 0.16 0.47 -0.75 4.32 4.62 1sg7A13 LYS 81 HB2 0.18 0.08 0.07 -0.04 1.87 2.15 1sg7A13 LYS 81 HB3 0.26 -0.06 0.12 -0.04 1.79 2.07 1sg7A13 LYS 81 HG2 0.47 -0.06 0.00 -0.04 1.46 1.84 1sg7A13 LYS 81 HG3 0.20 0.11 -0.03 -0.04 1.46 1.70 1sg7A13 LYS 81 HD2 0.15 0.01 -0.08 -0.04 1.69 1.73 1sg7A13 LYS 81 HD3 0.24 -0.03 -0.01 -0.04 1.68 1.84 1sg7A13 LYS 81 HE2 -0.09 -0.02 -0.07 -0.04 2.99 2.76 1sg7A13 LYS 81 HE3 0.05 0.00 -0.09 -0.04 2.99 2.91 1sg7A13 HIS 82 H 0.21 0.19 -0.81 -0.55 8.41 7.45 1sg7A13 HIS 82 HA 0.08 0.08 0.69 -0.75 4.63 4.72 1sg7A13 HIS 82 HB2 0.05 0.28 0.21 -0.04 3.26 3.77 1sg7A13 HIS 82 HB3 0.05 -0.03 0.15 -0.04 3.20 3.33 1sg7A13 HIS 82 HD2 0.03 -0.06 -0.04 -0.04 6.97 6.86 1sg7A13 HIS 82 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.70 1sg7A13 GLU 83 H 0.22 0.63 0.19 -0.55 8.60 9.09 1sg7A13 GLU 83 HA 0.07 -0.02 0.81 -0.75 4.29 4.40 1sg7A13 GLU 83 HB2 0.26 -0.02 0.01 -0.04 2.09 2.30 1sg7A13 GLU 83 HB3 0.06 -0.09 0.12 -0.04 1.99 2.04 1sg7A13 GLU 83 HG2 0.12 -0.03 -0.04 -0.04 2.34 2.35 1sg7A13 GLU 83 HG3 0.12 0.16 0.06 -0.04 2.34 2.63 1sg7A13 TYR 84 H 0.26 0.69 0.06 -0.55 8.29 8.76 1sg7A13 TYR 84 HA 0.08 -0.02 0.96 -0.75 4.56 4.83 1sg7A13 TYR 84 HB2 0.07 0.15 0.04 -0.04 3.06 3.29 1sg7A13 TYR 84 HB3 0.31 -0.05 -0.18 -0.04 2.98 3.02 1sg7A13 TYR 84 HD2 0.10 0.02 -0.33 -0.04 7.15 6.90 1sg7A13 TYR 84 HE2 0.08 0.01 -0.09 -0.04 6.85 6.81 1sg7A13 ALA 85 H -0.01 0.86 0.35 -0.55 8.40 9.05 1sg7A13 ALA 85 HA 0.29 0.23 0.96 -0.75 4.34 5.06 1sg7A13 ALA 85 HB3 -0.25 0.04 -0.01 -0.04 1.41 1.15 1sg7A13 LYS 86 H -0.42 0.19 0.16 -0.55 8.42 7.80 1sg7A13 LYS 86 HA -0.72 0.34 1.04 -0.75 4.32 4.23 1sg7A13 LYS 86 HB2 -3.94 -0.05 -0.02 -0.04 1.87 -2.18 1sg7A13 LYS 86 HB3 -0.99 -0.01 0.15 -0.04 1.79 0.91 1sg7A13 LYS 86 HG2 -0.59 0.03 -0.07 -0.04 1.46 0.79 1sg7A13 LYS 86 HG3 -1.44 0.02 -0.34 -0.04 1.46 -0.35 1sg7A13 LYS 86 HD2 -0.24 -0.01 -0.13 -0.04 1.69 1.27 1sg7A13 LYS 86 HD3 -0.59 -0.01 -0.10 -0.04 1.68 0.93 1sg7A13 LYS 86 HE2 -0.41 0.06 -0.01 -0.04 2.99 2.59 1sg7A13 LYS 86 HE3 -0.20 -0.03 -0.02 -0.04 2.99 2.70 1sg7A13 GLY 87 H -0.09 0.50 0.29 -0.55 8.43 8.59 1sg7A13 GLY 87 HA2 -0.03 0.15 0.48 -0.51 4.01 4.10 1sg7A13 GLY 87 HA3 -0.05 -0.01 0.38 -0.51 4.01 3.83 1sg7A13 ASP 88 H -0.06 0.17 0.11 -0.55 8.40 8.08 1sg7A13 ASP 88 HA -0.08 0.22 0.70 -0.75 4.63 4.71 1sg7A13 ASP 88 HB2 -0.04 0.03 0.23 -0.04 2.71 2.89 1sg7A13 ASP 88 HB3 -0.05 0.03 0.10 -0.04 2.70 2.75 1sg7A13 ASP 89 H -0.08 0.05 -0.61 -0.55 8.40 7.22 1sg7A13 ASP 89 HA -0.03 0.25 0.81 -0.75 4.63 4.90 1sg7A13 ASP 89 HB2 -0.02 -0.06 -0.06 -0.04 2.71 2.54 1sg7A13 ASP 89 HB3 -0.00 0.07 0.10 -0.04 2.70 2.82 1sg7A13 ASP 90 H -0.10 0.13 -0.04 -0.55 8.40 7.85 1sg7A13 ASP 90 HA -0.11 0.04 0.27 -0.75 4.63 4.08 1sg7A13 ASP 90 HB2 -0.02 -0.06 -0.24 -0.04 2.71 2.35 1sg7A13 ASP 90 HB3 0.02 0.25 0.32 -0.04 2.70 3.24 1sg7A13 LYS 91 H -0.10 -0.09 -0.08 -0.55 8.42 7.59 1sg7A13 LYS 91 HA 0.23 0.25 0.93 -0.75 4.32 4.98 1sg7A13 LYS 91 HB2 0.05 -0.17 -0.06 -0.04 1.87 1.65 1sg7A13 LYS 91 HB3 0.15 0.13 0.09 -0.04 1.79 2.12 1sg7A13 LYS 91 HG2 0.14 0.18 0.02 -0.04 1.46 1.76 1sg7A13 LYS 91 HG3 0.06 0.07 -0.53 -0.04 1.46 1.02 1sg7A13 LYS 91 HD2 0.06 -0.09 -0.07 -0.04 1.69 1.56 1sg7A13 LYS 91 HD3 0.09 0.04 -0.04 -0.04 1.68 1.73 1sg7A13 LYS 91 HE2 0.04 0.12 -0.03 -0.04 2.99 3.08 1sg7A13 LYS 91 HE3 0.02 -0.10 -0.05 -0.04 2.99 2.82 1sg7A13 TRP 92 H 0.49 0.82 0.31 -0.55 7.97 9.04 1sg7A13 TRP 92 HA 0.24 0.36 1.19 -0.75 4.62 5.66 1sg7A13 TRP 92 HB2 0.16 -0.02 -0.04 -0.04 3.23 3.29 1sg7A13 TRP 92 HB3 0.25 -0.08 -0.17 -0.04 3.23 3.19 1sg7A13 TRP 92 HD1 0.26 0.07 -0.30 -0.04 7.22 7.20 1sg7A13 TRP 92 HE1 0.23 0.06 -0.19 -0.04 10.20 10.26 1sg7A13 TRP 92 HE3 0.20 -0.02 -0.79 -0.04 7.59 6.94 1sg7A13 TRP 92 HZ2 -0.49 0.00 -0.09 -0.04 7.44 6.82 1sg7A13 TRP 92 HZ3 0.13 0.13 0.00 -0.04 7.13 7.36 1sg7A13 TRP 92 HH2 -0.06 0.01 -0.03 -0.04 7.19 7.07 1sg7A13 HIS 93 H 0.31 0.63 0.38 -0.55 8.41 9.18 1sg7A13 HIS 93 HA 0.36 0.04 0.79 -0.75 4.63 5.06 1sg7A13 HIS 93 HB2 0.11 0.05 0.05 -0.04 3.26 3.44 1sg7A13 HIS 93 HB3 0.14 0.05 -0.07 -0.04 3.20 3.27 1sg7A13 HIS 93 HD2 0.05 0.12 -0.14 -0.04 6.97 6.95 1sg7A13 HIS 93 HE1 -0.01 -0.02 -0.28 -0.04 7.75 7.40 1sg7A13 LYS 94 H 0.17 0.06 0.18 -0.55 8.42 8.28 1sg7A13 LYS 94 HA -1.26 0.09 0.72 -0.75 4.32 3.11 1sg7A13 LYS 94 HB2 -0.65 -0.19 0.17 -0.04 1.87 1.16 1sg7A13 LYS 94 HB3 -0.24 0.05 0.11 -0.04 1.79 1.67 1sg7A13 LYS 94 HG2 -0.39 0.09 -0.11 -0.04 1.46 1.01 1sg7A13 LYS 94 HG3 -1.23 -0.09 0.01 -0.04 1.46 0.12 1sg7A13 LYS 94 HD2 -0.03 -0.14 0.00 -0.04 1.69 1.47 1sg7A13 LYS 94 HD3 -0.10 0.10 -0.06 -0.04 1.68 1.58 1sg7A13 LYS 94 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.96 1sg7A13 LYS 94 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1sg7A13 LYS 95 H -0.25 0.50 0.12 -0.55 8.42 8.24 1sg7A13 LYS 95 HA -0.05 0.08 0.53 -0.75 4.32 4.13 1sg7A13 LYS 95 HB2 -0.01 -0.03 -0.32 -0.04 1.87 1.47 1sg7A13 LYS 95 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.74 1sg7A13 LYS 95 HG2 -0.17 -0.02 -0.15 -0.04 1.46 1.08 1sg7A13 LYS 95 HG3 0.01 0.16 -0.39 -0.04 1.46 1.20 1sg7A13 LYS 95 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1sg7A13 LYS 95 HD3 -0.02 -0.06 -0.06 -0.04 1.68 1.50 1sg7A13 LYS 95 HE2 0.02 0.04 -0.03 -0.04 2.99 2.97 1sg7A13 LYS 95 HE3 0.00 0.04 -0.04 -0.04 2.99 2.96 1sg7A13 SER 96 H -0.01 0.19 0.08 -0.55 8.46 8.16 1sg7A13 SER 96 HA 0.00 0.16 0.45 -0.75 4.49 4.35 1sg7A13 SER 96 HB2 0.08 0.16 0.17 -0.04 3.95 4.32 1sg7A13 SER 96 HB3 0.05 -0.04 0.09 -0.04 3.93 3.99