============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 3 0.840 17.758 10.262 -22.121 -99.200 -91.000 TYR 4 0.840 13.704 16.641 -20.261 -99.200 -91.000 HIS 12 0.900 9.818 22.681 -16.189 -99.200 -91.000 TRP 19 1.040 7.272 19.887 -17.455 -99.200 -91.000 TRP6 19 1.020 9.576 19.991 -17.897 -99.200 -91.000 HIS 23 0.900 4.336 2.913 -16.325 -99.200 -91.000 HIS 24 0.900 10.137 4.338 -19.175 -99.200 -91.000 TYR 27 0.840 3.543 11.442 -20.992 -99.200 -91.000 PHE 32 1.000 -4.253 17.321 -19.733 -99.200 -91.000 HIS 36 0.900 -6.381 15.800 -15.567 -99.200 -91.000 PHE 55 1.000 -1.839 8.566 -16.011 -99.200 -91.000 HIS 60 0.900 -5.186 9.390 -15.700 -99.200 -91.000 TYR 71 0.840 -2.138 18.525 -24.570 -99.200 -91.000 HIS 77 0.900 20.608 11.154 -16.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jexA7 VAL 4 H -0.25 0.12 0.11 -0.55 8.24 7.67 1jexA7 VAL 4 HA -0.13 -0.04 0.19 -0.75 4.13 3.40 1jexA7 VAL 4 HB -0.16 0.01 0.05 -0.04 2.12 1.98 1jexA7 VAL 4 HG13 -0.31 -0.01 -0.13 -0.04 0.97 0.48 1jexA7 VAL 4 HG23 -0.06 -0.01 0.18 -0.04 0.95 1.02 1jexA7 LYS 5 H -0.07 0.16 0.13 -0.55 8.42 8.08 1jexA7 LYS 5 HA -0.26 0.14 0.71 -0.75 4.32 4.16 1jexA7 LYS 5 HB2 0.07 0.04 0.07 -0.04 1.87 2.01 1jexA7 LYS 5 HB3 0.28 -0.03 -0.01 -0.04 1.79 1.98 1jexA7 LYS 5 HG2 0.09 -0.03 -0.10 -0.04 1.46 1.38 1jexA7 LYS 5 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 1jexA7 LYS 5 HD2 0.07 0.02 -0.02 -0.04 1.69 1.73 1jexA7 LYS 5 HD3 0.15 -0.01 -0.04 -0.04 1.68 1.73 1jexA7 LYS 5 HE2 0.07 -0.01 -0.01 -0.04 2.99 2.99 1jexA7 LYS 5 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1jexA7 TYR 6 H -0.15 0.17 0.12 -0.55 8.29 7.87 1jexA7 TYR 6 HA -0.47 0.42 0.68 -0.75 4.56 4.44 1jexA7 TYR 6 HB2 -0.02 0.00 0.25 -0.04 3.06 3.26 1jexA7 TYR 6 HB3 -0.02 -0.17 0.14 -0.04 2.98 2.89 1jexA7 TYR 6 HD2 -0.17 0.15 -0.05 -0.04 7.15 7.04 1jexA7 TYR 6 HE2 -0.11 0.03 -0.03 -0.04 6.85 6.70 1jexA7 TYR 7 H -1.05 0.37 0.04 -0.55 8.29 7.10 1jexA7 TYR 7 HA 0.16 0.18 0.83 -0.75 4.56 4.97 1jexA7 TYR 7 HB2 0.24 -0.05 -0.08 -0.04 3.06 3.13 1jexA7 TYR 7 HB3 0.18 0.08 -0.02 -0.04 2.98 3.18 1jexA7 TYR 7 HD2 0.13 -0.08 -0.12 -0.04 7.15 7.03 1jexA7 TYR 7 HE2 -0.10 -0.12 -0.12 -0.04 6.85 6.47 1jexA7 THR 8 H 0.17 0.24 0.20 -0.55 8.28 8.35 1jexA7 THR 8 HA 0.17 0.08 0.64 -0.75 4.39 4.53 1jexA7 THR 8 HB 0.03 0.04 0.15 -0.04 4.32 4.50 1jexA7 THR 8 HG23 -0.09 0.04 0.08 -0.04 1.22 1.20 1jexA7 LEU 9 H 0.11 0.22 0.17 -0.55 8.37 8.32 1jexA7 LEU 9 HA 0.14 0.04 0.36 -0.75 4.35 4.13 1jexA7 LEU 9 HB2 0.06 -0.02 0.10 -0.04 1.64 1.75 1jexA7 LEU 9 HB3 0.06 0.13 0.03 -0.04 1.64 1.82 1jexA7 LEU 9 HG 0.09 0.18 0.09 -0.04 1.64 1.96 1jexA7 LEU 9 HD13 0.12 -0.04 0.02 -0.04 0.93 0.99 1jexA7 LEU 9 HD23 0.05 0.03 0.02 -0.04 0.89 0.94 1jexA7 GLU 10 H 0.07 -0.04 -0.66 -0.55 8.60 7.42 1jexA7 GLU 10 HA 0.03 0.10 0.27 -0.75 4.29 3.93 1jexA7 GLU 10 HB2 0.03 -0.12 0.02 -0.04 2.09 1.99 1jexA7 GLU 10 HB3 0.04 0.05 -0.09 -0.04 1.99 1.96 1jexA7 GLU 10 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 1jexA7 GLU 10 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1jexA7 GLU 11 H 0.13 0.99 -0.33 -0.55 8.60 8.83 1jexA7 GLU 11 HA 0.05 0.22 0.81 -0.75 4.29 4.61 1jexA7 GLU 11 HB2 0.26 -0.07 -0.03 -0.04 2.09 2.21 1jexA7 GLU 11 HB3 0.17 0.04 -0.03 -0.04 1.99 2.13 1jexA7 GLU 11 HG2 0.17 -0.03 0.04 -0.04 2.34 2.48 1jexA7 GLU 11 HG3 0.21 -0.02 0.00 -0.04 2.34 2.50 1jexA7 ILE 12 H 0.19 0.13 -0.08 -0.55 8.25 7.94 1jexA7 ILE 12 HA -0.21 0.05 0.27 -0.75 4.18 3.53 1jexA7 ILE 12 HB 0.18 -0.02 0.05 -0.04 1.89 2.07 1jexA7 ILE 12 HG12 0.55 -0.06 -0.08 -0.04 1.49 1.85 1jexA7 ILE 12 HG13 0.64 0.01 -0.09 -0.04 1.21 1.73 1jexA7 ILE 12 HG23 0.21 0.01 -0.20 -0.04 0.93 0.90 1jexA7 ILE 12 HD13 0.38 0.00 -0.23 -0.04 0.88 0.98 1jexA7 GLN 13 H 0.04 0.84 -0.26 -0.55 8.47 8.54 1jexA7 GLN 13 HA -0.01 0.06 0.33 -0.75 4.36 3.98 1jexA7 GLN 13 HB2 -0.00 0.09 -0.07 -0.04 2.15 2.13 1jexA7 GLN 13 HB3 -0.02 -0.02 -0.04 -0.04 2.02 1.90 1jexA7 GLN 13 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 1jexA7 GLN 13 HG3 0.01 -0.07 -0.09 -0.04 2.39 2.20 1jexA7 GLN 13 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1jexA7 GLN 13 HE22 0.03 -0.19 -0.17 -0.04 7.69 7.32 1jexA7 LYS 14 H -0.09 0.66 -0.57 -0.55 8.42 7.87 1jexA7 LYS 14 HA -0.17 0.04 0.50 -0.75 4.32 3.93 1jexA7 LYS 14 HB2 -0.15 0.11 0.18 -0.04 1.87 1.97 1jexA7 LYS 14 HB3 -0.46 -0.06 0.02 -0.04 1.79 1.24 1jexA7 LYS 14 HG2 -0.16 -0.01 0.11 -0.04 1.46 1.37 1jexA7 LYS 14 HG3 -0.11 -0.00 0.06 -0.04 1.46 1.37 1jexA7 LYS 14 HD2 -0.21 -0.01 0.02 -0.04 1.69 1.44 1jexA7 LYS 14 HD3 -0.21 -0.02 0.05 -0.04 1.68 1.46 1jexA7 LYS 14 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.85 1jexA7 LYS 14 HE3 -0.08 0.00 0.03 -0.04 2.99 2.89 1jexA7 HIS 15 H -0.21 0.80 -0.48 -0.55 8.41 7.96 1jexA7 HIS 15 HA -0.39 0.11 0.89 -0.75 4.63 4.49 1jexA7 HIS 15 HB2 -1.07 0.01 0.13 -0.04 3.26 2.29 1jexA7 HIS 15 HB3 -1.08 -0.19 -0.25 -0.04 3.20 1.64 1jexA7 HIS 15 HD2 -0.87 0.13 -0.19 -0.04 6.97 6.00 1jexA7 HIS 15 HE1 -0.03 0.00 -0.10 -0.04 7.75 7.57 1jexA7 LYS 16 H -0.15 0.17 -0.41 -0.55 8.42 7.47 1jexA7 LYS 16 HA -0.04 0.22 1.08 -0.75 4.32 4.82 1jexA7 LYS 16 HB2 -0.04 0.11 0.13 -0.04 1.87 2.02 1jexA7 LYS 16 HB3 -0.06 -0.03 0.21 -0.04 1.79 1.86 1jexA7 LYS 16 HG2 -0.02 -0.06 0.13 -0.04 1.46 1.47 1jexA7 LYS 16 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.39 1jexA7 LYS 16 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 1jexA7 LYS 16 HD3 -0.02 0.03 0.06 -0.04 1.68 1.70 1jexA7 LYS 16 HE2 -0.03 0.01 0.10 -0.04 2.99 3.03 1jexA7 LYS 16 HE3 -0.02 -0.03 0.05 -0.04 2.99 2.96 1jexA7 ASP 17 H -0.06 0.86 -0.15 -0.55 8.40 8.50 1jexA7 ASP 17 HA -0.03 0.12 0.55 -0.75 4.63 4.52 1jexA7 ASP 17 HB2 -0.08 0.06 -0.24 -0.04 2.71 2.42 1jexA7 ASP 17 HB3 -0.05 -0.20 -0.07 -0.04 2.70 2.34 1jexA7 SER 18 H -0.01 0.16 0.10 -0.55 8.46 8.16 1jexA7 SER 18 HA 0.01 0.06 0.27 -0.75 4.49 4.08 1jexA7 SER 18 HB2 -0.00 0.05 0.05 -0.04 3.95 4.01 1jexA7 SER 18 HB3 -0.01 0.01 0.14 -0.04 3.93 4.03 1jexA7 LYS 19 H -0.02 0.03 -0.17 -0.55 8.42 7.71 1jexA7 LYS 19 HA 0.01 0.06 0.34 -0.75 4.32 3.98 1jexA7 LYS 19 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.81 1jexA7 LYS 19 HB3 -0.03 0.06 -0.06 -0.04 1.79 1.72 1jexA7 LYS 19 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 1jexA7 LYS 19 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 1jexA7 LYS 19 HD2 0.02 0.04 0.10 -0.04 1.69 1.82 1jexA7 LYS 19 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1jexA7 LYS 19 HE2 -0.01 0.03 -0.13 -0.04 2.99 2.84 1jexA7 LYS 19 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1jexA7 SER 20 H -0.04 0.11 -0.48 -0.55 8.46 7.51 1jexA7 SER 20 HA 0.12 0.09 0.85 -0.75 4.49 4.79 1jexA7 SER 20 HB2 -0.12 -0.04 -0.10 -0.04 3.95 3.65 1jexA7 SER 20 HB3 -0.22 -0.04 0.06 -0.04 3.93 3.69 1jexA7 THR 21 H 0.19 0.04 0.11 -0.55 8.28 8.06 1jexA7 THR 21 HA 0.01 0.55 1.01 -0.75 4.39 5.21 1jexA7 THR 21 HB 0.09 -0.07 -0.04 -0.04 4.32 4.26 1jexA7 THR 21 HG23 0.09 -0.03 -0.31 -0.04 1.22 0.93 1jexA7 TRP 22 H 0.12 0.44 0.24 -0.55 7.97 8.23 1jexA7 TRP 22 HA 0.03 0.35 1.12 -0.75 4.62 5.37 1jexA7 TRP 22 HB2 -0.03 0.04 -0.02 -0.04 3.23 3.18 1jexA7 TRP 22 HB3 -0.02 -0.18 -0.00 -0.04 3.23 2.98 1jexA7 TRP 22 HD1 -0.02 0.10 -0.67 -0.04 7.22 6.59 1jexA7 TRP 22 HE1 -0.09 0.03 -0.10 -0.04 10.20 10.01 1jexA7 TRP 22 HE3 -0.22 -0.08 -0.11 -0.04 7.59 7.14 1jexA7 TRP 22 HZ2 -0.38 0.05 -0.09 -0.04 7.44 6.97 1jexA7 TRP 22 HZ3 -0.57 -0.09 -0.17 -0.04 7.13 6.26 1jexA7 TRP 22 HH2 -0.53 0.01 -0.13 -0.04 7.19 6.50 1jexA7 VAL 23 H 0.24 0.08 0.16 -0.55 8.24 8.17 1jexA7 VAL 23 HA 0.12 0.18 0.66 -0.75 4.13 4.34 1jexA7 VAL 23 HB 0.04 -0.13 0.06 -0.04 2.12 2.04 1jexA7 VAL 23 HG13 0.11 0.06 -0.26 -0.04 0.97 0.83 1jexA7 VAL 23 HG23 0.03 -0.00 0.09 -0.04 0.95 1.03 1jexA7 ILE 24 H 0.12 0.35 0.08 -0.55 8.25 8.25 1jexA7 ILE 24 HA 0.11 0.02 0.32 -0.75 4.18 3.87 1jexA7 ILE 24 HB 0.15 -0.05 0.03 -0.04 1.89 1.98 1jexA7 ILE 24 HG12 0.10 0.03 -0.08 -0.04 1.49 1.50 1jexA7 ILE 24 HG13 0.06 -0.05 -0.23 -0.04 1.21 0.94 1jexA7 ILE 24 HG23 0.08 0.00 0.08 -0.04 0.93 1.05 1jexA7 ILE 24 HD13 0.10 -0.01 -0.32 -0.04 0.88 0.62 1jexA7 LEU 25 H 0.02 0.98 0.34 -0.55 8.37 9.16 1jexA7 LEU 25 HA -0.14 -0.01 1.02 -0.75 4.35 4.47 1jexA7 LEU 25 HB2 -0.43 -0.02 0.07 -0.04 1.64 1.22 1jexA7 LEU 25 HB3 -0.29 -0.14 -0.07 -0.04 1.64 1.09 1jexA7 LEU 25 HG -0.25 0.40 0.33 -0.04 1.64 2.08 1jexA7 LEU 25 HD13 -0.57 -0.00 -0.12 -0.04 0.93 0.20 1jexA7 LEU 25 HD23 -0.75 -0.03 -0.01 -0.04 0.89 0.06 1jexA7 HIS 26 H -0.26 0.11 0.15 -0.55 8.41 7.87 1jexA7 HIS 26 HA -0.05 0.05 0.33 -0.75 4.63 4.21 1jexA7 HIS 26 HB2 -0.22 0.05 -0.25 -0.04 3.26 2.81 1jexA7 HIS 26 HB3 -0.27 0.07 0.20 -0.04 3.20 3.17 1jexA7 HIS 26 HD2 -0.16 0.00 -0.03 -0.04 6.97 6.73 1jexA7 HIS 26 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 1jexA7 HIS 27 H 0.05 0.03 -0.27 -0.55 8.41 7.68 1jexA7 HIS 27 HA 0.04 -0.05 0.16 -0.75 4.63 4.03 1jexA7 HIS 27 HB2 0.02 -0.00 0.12 -0.04 3.26 3.36 1jexA7 HIS 27 HB3 0.03 -0.04 -0.10 -0.04 3.20 3.04 1jexA7 HIS 27 HD2 0.03 -0.07 0.08 -0.04 6.97 6.97 1jexA7 HIS 27 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.62 1jexA7 LYS 28 H -0.01 0.25 -0.76 -0.55 8.42 7.35 1jexA7 LYS 28 HA 0.03 0.10 0.95 -0.75 4.32 4.64 1jexA7 LYS 28 HB2 0.12 0.07 0.15 -0.04 1.87 2.17 1jexA7 LYS 28 HB3 0.07 -0.01 0.09 -0.04 1.79 1.91 1jexA7 LYS 28 HG2 -0.55 0.18 -0.57 -0.04 1.46 0.48 1jexA7 LYS 28 HG3 -0.18 -0.09 -0.01 -0.04 1.46 1.14 1jexA7 LYS 28 HD2 0.06 0.14 0.28 -0.04 1.69 2.13 1jexA7 LYS 28 HD3 0.08 -0.09 0.03 -0.04 1.68 1.65 1jexA7 LYS 28 HE2 -0.14 0.24 0.21 -0.04 2.99 3.26 1jexA7 LYS 28 HE3 -0.06 -0.10 0.02 -0.04 2.99 2.81 1jexA7 VAL 29 H 0.04 0.12 0.08 -0.55 8.24 7.94 1jexA7 VAL 29 HA 0.17 0.24 0.62 -0.75 4.13 4.41 1jexA7 VAL 29 HB 0.16 -0.08 -0.02 -0.04 2.12 2.14 1jexA7 VAL 29 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.79 1jexA7 VAL 29 HG23 0.17 -0.02 -0.16 -0.04 0.95 0.91 1jexA7 TYR 30 H 0.23 0.21 0.24 -0.55 8.29 8.42 1jexA7 TYR 30 HA -0.18 0.02 1.06 -0.75 4.56 4.70 1jexA7 TYR 30 HB2 -0.06 -0.03 0.12 -0.04 3.06 3.05 1jexA7 TYR 30 HB3 -0.07 0.13 -0.04 -0.04 2.98 2.96 1jexA7 TYR 30 HD2 -0.10 -0.05 -0.27 -0.04 7.15 6.69 1jexA7 TYR 30 HE2 -0.12 0.10 -0.04 -0.04 6.85 6.74 1jexA7 ASP 31 H -0.14 0.50 0.17 -0.55 8.40 8.38 1jexA7 ASP 31 HA 0.06 0.16 0.90 -0.75 4.63 5.00 1jexA7 ASP 31 HB2 -0.57 -0.03 -0.07 -0.04 2.71 2.00 1jexA7 ASP 31 HB3 -0.14 0.12 -0.08 -0.04 2.70 2.56 1jexA7 LEU 32 H 0.23 0.54 0.27 -0.55 8.37 8.87 1jexA7 LEU 32 HA 0.26 0.10 0.74 -0.75 4.35 4.69 1jexA7 LEU 32 HB2 0.21 0.10 -0.05 -0.04 1.64 1.85 1jexA7 LEU 32 HB3 0.55 -0.01 -0.03 -0.04 1.64 2.11 1jexA7 LEU 32 HG 0.21 -0.00 -0.10 -0.04 1.64 1.71 1jexA7 LEU 32 HD13 -0.04 0.02 -0.19 -0.04 0.93 0.68 1jexA7 LEU 32 HD23 0.16 -0.03 -0.28 -0.04 0.89 0.70 1jexA7 THR 33 H 0.23 0.19 -0.04 -0.55 8.28 8.11 1jexA7 THR 33 HA 0.08 0.11 0.37 -0.75 4.39 4.19 1jexA7 THR 33 HB 0.28 -0.12 0.18 -0.04 4.32 4.62 1jexA7 THR 33 HG23 0.14 0.03 -0.04 -0.04 1.22 1.31 1jexA7 LYS 34 H 0.06 0.02 -0.82 -0.55 8.42 7.13 1jexA7 LYS 34 HA 0.01 0.21 0.74 -0.75 4.32 4.53 1jexA7 LYS 34 HB2 0.06 0.03 -0.00 -0.04 1.87 1.92 1jexA7 LYS 34 HB3 -0.08 -0.01 0.08 -0.04 1.79 1.74 1jexA7 LYS 34 HG2 0.09 -0.01 -0.08 -0.04 1.46 1.42 1jexA7 LYS 34 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.33 1jexA7 LYS 34 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 1jexA7 LYS 34 HD3 0.10 0.03 -0.01 -0.04 1.68 1.76 1jexA7 LYS 34 HE2 0.08 0.00 -0.00 -0.04 2.99 3.02 1jexA7 LYS 34 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.99 1jexA7 PHE 35 H -0.16 0.10 0.03 -0.55 8.34 7.76 1jexA7 PHE 35 HA -0.24 0.14 0.65 -0.75 4.62 4.41 1jexA7 PHE 35 HB2 -0.61 0.05 0.09 -0.04 3.15 2.64 1jexA7 PHE 35 HB3 -1.48 -0.01 0.13 -0.04 3.06 1.66 1jexA7 PHE 35 HD2 -0.01 0.03 -0.10 -0.04 7.28 7.15 1jexA7 PHE 35 HE2 0.07 0.01 -0.08 -0.04 7.38 7.34 1jexA7 PHE 35 HZ -0.10 -0.03 -0.03 -0.04 7.32 7.13 1jexA7 LEU 36 H -0.08 0.21 -0.79 -0.55 8.37 7.17 1jexA7 LEU 36 HA -0.31 -0.02 0.40 -0.75 4.35 3.67 1jexA7 LEU 36 HB2 -0.01 0.13 0.02 -0.04 1.64 1.73 1jexA7 LEU 36 HB3 -0.05 -0.00 -0.05 -0.04 1.64 1.50 1jexA7 LEU 36 HG -0.03 -0.08 -0.07 -0.04 1.64 1.42 1jexA7 LEU 36 HD13 0.05 0.00 -0.24 -0.04 0.93 0.70 1jexA7 LEU 36 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.75 1jexA7 GLU 37 H -0.12 0.22 -0.17 -0.55 8.60 7.98 1jexA7 GLU 37 HA -0.09 0.16 0.56 -0.75 4.29 4.16 1jexA7 GLU 37 HB2 -0.05 -0.00 0.06 -0.04 2.09 2.06 1jexA7 GLU 37 HB3 -0.05 0.03 -0.03 -0.04 1.99 1.90 1jexA7 GLU 37 HG2 -0.04 0.04 0.11 -0.04 2.34 2.40 1jexA7 GLU 37 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 1jexA7 GLU 38 H -0.24 -0.01 -0.56 -0.55 8.60 7.26 1jexA7 GLU 38 HA -0.04 0.14 0.56 -0.75 4.29 4.20 1jexA7 GLU 38 HB2 -0.00 -0.11 0.12 -0.04 2.09 2.06 1jexA7 GLU 38 HB3 0.19 -0.01 0.07 -0.04 1.99 2.21 1jexA7 GLU 38 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.23 1jexA7 GLU 38 HG3 0.10 -0.02 0.01 -0.04 2.34 2.40 1jexA7 HIS 39 H -0.42 0.19 -0.59 -0.55 8.41 7.04 1jexA7 HIS 39 HA -0.18 0.12 0.69 -0.75 4.63 4.51 1jexA7 HIS 39 HB2 -1.78 0.10 0.10 -0.04 3.26 1.63 1jexA7 HIS 39 HB3 -0.44 0.18 0.18 -0.04 3.20 3.08 1jexA7 HIS 39 HD2 0.50 0.06 0.04 -0.04 6.97 7.52 1jexA7 HIS 39 HE1 0.11 0.01 -0.03 -0.04 7.75 7.79 1jexA7 PRO 40 HA -0.15 0.16 0.39 -0.51 4.44 4.33 1jexA7 PRO 40 HB2 -0.14 0.02 0.05 -0.04 2.28 2.16 1jexA7 PRO 40 HB3 -0.09 0.04 0.08 -0.04 2.02 2.01 1jexA7 PRO 40 HG2 -0.15 -0.00 0.03 -0.04 2.03 1.87 1jexA7 PRO 40 HG3 -0.03 0.05 0.08 -0.04 2.03 2.08 1jexA7 PRO 40 HD2 -0.35 -0.00 0.20 -0.04 3.68 3.48 1jexA7 PRO 40 HD3 0.05 0.30 0.31 -0.04 3.65 4.27 1jexA7 GLY 41 H -1.27 -0.02 -0.55 -0.55 8.43 6.05 1jexA7 GLY 41 HA2 -0.18 0.09 0.39 -0.51 4.01 3.80 1jexA7 GLY 41 HA3 -0.13 -0.07 0.25 -0.51 4.01 3.55 1jexA7 GLY 42 H 0.14 0.25 0.08 -0.55 8.43 8.35 1jexA7 GLY 42 HA2 -0.02 0.23 0.35 -0.51 4.01 4.06 1jexA7 GLY 42 HA3 0.02 -0.10 0.38 -0.51 4.01 3.80 1jexA7 GLU 43 H 0.00 0.08 0.21 -0.55 8.60 8.35 1jexA7 GLU 43 HA -0.00 0.32 0.98 -0.75 4.29 4.84 1jexA7 GLU 43 HB2 -0.02 0.14 -0.02 -0.04 2.09 2.15 1jexA7 GLU 43 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1jexA7 GLU 43 HG2 -0.00 -0.02 -0.22 -0.04 2.34 2.05 1jexA7 GLU 43 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.38 1jexA7 GLU 44 H 0.01 -0.03 0.18 -0.55 8.60 8.22 1jexA7 GLU 44 HA 0.01 0.29 0.94 -0.75 4.29 4.77 1jexA7 GLU 44 HB2 0.01 0.08 0.12 -0.04 2.09 2.25 1jexA7 GLU 44 HB3 0.00 0.05 -0.04 -0.04 1.99 1.97 1jexA7 GLU 44 HG2 0.01 -0.01 -0.21 -0.04 2.34 2.09 1jexA7 GLU 44 HG3 0.01 0.08 -0.05 -0.04 2.34 2.34 1jexA7 VAL 45 H 0.03 -0.06 -0.05 -0.55 8.24 7.62 1jexA7 VAL 45 HA 0.04 0.29 0.78 -0.75 4.13 4.47 1jexA7 VAL 45 HB 0.04 0.11 -0.03 -0.04 2.12 2.19 1jexA7 VAL 45 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1jexA7 VAL 45 HG23 0.08 0.03 -0.20 -0.04 0.95 0.82 1jexA7 LEU 46 H 0.05 -0.00 -0.25 -0.55 8.37 7.62 1jexA7 LEU 46 HA 0.06 0.17 0.40 -0.75 4.35 4.22 1jexA7 LEU 46 HB2 0.03 0.08 -0.15 -0.04 1.64 1.56 1jexA7 LEU 46 HB3 0.01 0.04 -0.04 -0.04 1.64 1.62 1jexA7 LEU 46 HG 0.07 -0.12 -0.22 -0.04 1.64 1.33 1jexA7 LEU 46 HD13 -0.02 0.02 0.13 -0.04 0.93 1.02 1jexA7 LEU 46 HD23 0.17 -0.06 -0.16 -0.04 0.89 0.80 1jexA7 ARG 47 H 0.03 -0.01 -0.48 -0.55 8.46 7.45 1jexA7 ARG 47 HA 0.04 0.24 0.49 -0.75 4.34 4.35 1jexA7 ARG 47 HB2 0.01 0.07 -0.16 -0.04 1.90 1.77 1jexA7 ARG 47 HB3 0.02 0.04 -0.18 -0.04 1.80 1.63 1jexA7 ARG 47 HG2 0.02 0.08 -0.15 -0.04 1.67 1.58 1jexA7 ARG 47 HG3 0.02 -0.03 -0.21 -0.04 1.67 1.41 1jexA7 ARG 47 HD2 0.00 -0.08 -0.04 -0.04 3.22 3.07 1jexA7 ARG 47 HD3 0.00 0.22 0.15 -0.04 3.22 3.55 1jexA7 GLU 48 H 0.03 -0.03 -0.75 -0.55 8.60 7.30 1jexA7 GLU 48 HA 0.02 0.10 0.30 -0.75 4.29 3.95 1jexA7 GLU 48 HB2 0.03 0.04 0.21 -0.04 2.09 2.33 1jexA7 GLU 48 HB3 0.03 -0.01 -0.04 -0.04 1.99 1.93 1jexA7 GLU 48 HG2 0.01 0.03 0.09 -0.04 2.34 2.43 1jexA7 GLU 48 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1jexA7 GLN 49 H 0.04 0.13 -1.12 -0.55 8.47 6.97 1jexA7 GLN 49 HA 0.04 0.16 0.70 -0.75 4.36 4.50 1jexA7 GLN 49 HB2 0.06 -0.01 0.05 -0.04 2.15 2.21 1jexA7 GLN 49 HB3 0.05 -0.08 -0.01 -0.04 2.02 1.94 1jexA7 GLN 49 HG2 0.04 0.10 -0.40 -0.04 2.40 2.11 1jexA7 GLN 49 HG3 0.05 0.09 -0.36 -0.04 2.39 2.13 1jexA7 GLN 49 HE21 0.08 0.07 -0.04 -0.04 6.97 7.04 1jexA7 GLN 49 HE22 0.10 -0.07 -0.07 -0.04 7.69 7.62 1jexA7 ALA 50 H 0.03 0.49 -0.28 -0.55 8.40 8.09 1jexA7 ALA 50 HA 0.08 0.45 0.98 -0.75 4.34 5.10 1jexA7 ALA 50 HB3 0.04 0.01 0.33 -0.04 1.41 1.75 1jexA7 GLY 51 H 0.06 0.04 -0.39 -0.55 8.43 7.60 1jexA7 GLY 51 HA2 0.04 0.07 0.32 -0.51 4.01 3.93 1jexA7 GLY 51 HA3 0.03 0.08 0.20 -0.51 4.01 3.81 1jexA7 GLY 52 H 0.04 0.04 -0.11 -0.55 8.43 7.85 1jexA7 GLY 52 HA2 0.04 0.21 0.78 -0.51 4.01 4.54 1jexA7 GLY 52 HA3 0.03 0.03 0.36 -0.51 4.01 3.93 1jexA7 ASP 53 H 0.03 0.23 0.16 -0.55 8.40 8.26 1jexA7 ASP 53 HA 0.02 0.34 1.07 -0.75 4.63 5.30 1jexA7 ASP 53 HB2 -0.02 -0.04 0.15 -0.04 2.71 2.76 1jexA7 ASP 53 HB3 0.01 0.07 0.10 -0.04 2.70 2.83 1jexA7 ALA 54 H 0.00 0.28 0.07 -0.55 8.40 8.21 1jexA7 ALA 54 HA 0.05 0.19 0.77 -0.75 4.34 4.59 1jexA7 ALA 54 HB3 0.06 0.06 0.06 -0.04 1.41 1.55 1jexA7 THR 55 H -0.07 0.17 -0.04 -0.55 8.28 7.79 1jexA7 THR 55 HA -0.14 0.09 0.35 -0.75 4.39 3.94 1jexA7 THR 55 HB -0.28 -0.08 0.23 -0.04 4.32 4.15 1jexA7 THR 55 HG23 -0.12 -0.01 0.02 -0.04 1.22 1.07 1jexA7 GLU 56 H 0.01 0.11 -0.74 -0.55 8.60 7.43 1jexA7 GLU 56 HA 0.03 0.15 0.52 -0.75 4.29 4.23 1jexA7 GLU 56 HB2 0.03 0.06 -0.02 -0.04 2.09 2.11 1jexA7 GLU 56 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1jexA7 GLU 56 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1jexA7 GLU 56 HG3 0.03 -0.27 0.10 -0.04 2.34 2.16 1jexA7 ASN 57 H 0.07 0.14 0.01 -0.55 8.53 8.21 1jexA7 ASN 57 HA 0.07 0.16 0.62 -0.75 4.76 4.85 1jexA7 ASN 57 HB2 0.08 -0.03 0.18 -0.04 2.88 3.07 1jexA7 ASN 57 HB3 0.10 0.02 -0.05 -0.04 2.79 2.81 1jexA7 ASN 57 HD21 0.06 -0.01 -0.00 -0.04 7.03 7.03 1jexA7 ASN 57 HD22 0.04 0.02 -0.00 -0.04 7.74 7.76 1jexA7 PHE 58 H 0.22 1.13 0.10 -0.55 8.34 9.23 1jexA7 PHE 58 HA 0.20 0.08 0.42 -0.75 4.62 4.57 1jexA7 PHE 58 HB2 -0.09 -0.03 -0.10 -0.04 3.15 2.90 1jexA7 PHE 58 HB3 -0.06 -0.08 -0.06 -0.04 3.06 2.81 1jexA7 PHE 58 HD2 -0.21 0.06 -0.37 -0.04 7.28 6.72 1jexA7 PHE 58 HE2 -0.28 0.03 -0.10 -0.04 7.38 6.99 1jexA7 PHE 58 HZ -0.21 0.01 -0.12 -0.04 7.32 6.97 1jexA7 GLU 59 H 0.28 0.39 -0.32 -0.55 8.60 8.41 1jexA7 GLU 59 HA 0.31 -0.01 0.51 -0.75 4.29 4.35 1jexA7 GLU 59 HB2 0.16 -0.04 0.11 -0.04 2.09 2.28 1jexA7 GLU 59 HB3 0.20 -0.00 0.16 -0.04 1.99 2.31 1jexA7 GLU 59 HG2 0.06 -0.11 0.08 -0.04 2.34 2.33 1jexA7 GLU 59 HG3 0.10 0.01 0.16 -0.04 2.34 2.58 1jexA7 ASP 60 H 0.11 0.09 -0.68 -0.55 8.40 7.38 1jexA7 ASP 60 HA 0.04 0.06 0.36 -0.75 4.63 4.33 1jexA7 ASP 60 HB2 0.05 0.08 0.17 -0.04 2.71 2.96 1jexA7 ASP 60 HB3 0.05 0.20 0.18 -0.04 2.70 3.10 1jexA7 VAL 61 H 0.01 0.30 -0.16 -0.55 8.24 7.84 1jexA7 VAL 61 HA -0.06 0.05 0.34 -0.75 4.13 3.70 1jexA7 VAL 61 HB -0.07 -0.03 0.05 -0.04 2.12 2.03 1jexA7 VAL 61 HG13 -0.12 0.09 0.00 -0.04 0.97 0.90 1jexA7 VAL 61 HG23 -0.28 -0.01 -0.10 -0.04 0.95 0.51 1jexA7 GLY 62 H -0.01 -0.01 -1.18 -0.55 8.43 6.69 1jexA7 GLY 62 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 1jexA7 GLY 62 HA3 -0.02 0.04 0.34 -0.51 4.01 3.86 1jexA7 HIS 63 H 0.02 0.11 0.04 -0.55 8.41 8.04 1jexA7 HIS 63 HA -0.15 0.09 0.45 -0.75 4.63 4.26 1jexA7 HIS 63 HB2 -0.46 -0.03 0.02 -0.04 3.26 2.74 1jexA7 HIS 63 HB3 -0.15 -0.00 -0.04 -0.04 3.20 2.96 1jexA7 HIS 63 HD2 -0.12 -0.02 -0.02 -0.04 6.97 6.77 1jexA7 HIS 63 HE1 -0.33 -0.05 0.02 -0.04 7.75 7.35 1jexA7 SER 64 H 0.01 0.12 0.16 -0.55 8.46 8.20 1jexA7 SER 64 HA 0.03 0.16 0.44 -0.75 4.49 4.37 1jexA7 SER 64 HB2 0.02 0.09 0.16 -0.04 3.95 4.18 1jexA7 SER 64 HB3 0.04 -0.18 -0.02 -0.04 3.93 3.73 1jexA7 THR 65 H 0.04 0.23 0.19 -0.55 8.28 8.20 1jexA7 THR 65 HA 0.07 0.13 0.41 -0.75 4.39 4.24 1jexA7 THR 65 HB 0.04 0.08 0.15 -0.04 4.32 4.55 1jexA7 THR 65 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1jexA7 ASP 66 H 0.04 0.05 -0.59 -0.55 8.40 7.35 1jexA7 ASP 66 HA 0.02 0.18 0.55 -0.75 4.63 4.62 1jexA7 ASP 66 HB2 0.03 -0.03 0.03 -0.04 2.71 2.69 1jexA7 ASP 66 HB3 0.03 0.04 0.04 -0.04 2.70 2.76 1jexA7 VAL 67 H 0.07 0.56 -0.51 -0.55 8.24 7.82 1jexA7 VAL 67 HA 0.06 0.10 0.64 -0.75 4.13 4.18 1jexA7 VAL 67 HB 0.12 0.05 0.09 -0.04 2.12 2.34 1jexA7 VAL 67 HG13 0.19 0.00 -0.19 -0.04 0.97 0.93 1jexA7 VAL 67 HG23 0.15 -0.02 0.04 -0.04 0.95 1.08 1jexA7 ARG 68 H 0.05 0.29 -0.23 -0.55 8.46 8.02 1jexA7 ARG 68 HA 0.04 0.06 0.25 -0.75 4.34 3.93 1jexA7 ARG 68 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 1jexA7 ARG 68 HB3 0.02 0.03 -0.01 -0.04 1.80 1.79 1jexA7 ARG 68 HG2 0.01 0.00 -0.05 -0.04 1.67 1.59 1jexA7 ARG 68 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 1jexA7 ARG 68 HD2 0.05 0.02 0.00 -0.04 3.22 3.26 1jexA7 ARG 68 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1jexA7 GLU 69 H 0.01 0.09 -0.74 -0.55 8.60 7.42 1jexA7 GLU 69 HA -0.03 0.16 0.51 -0.75 4.29 4.18 1jexA7 GLU 69 HB2 -0.02 -0.00 0.01 -0.04 2.09 2.03 1jexA7 GLU 69 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 1jexA7 GLU 69 HG2 0.01 0.06 -0.00 -0.04 2.34 2.36 1jexA7 GLU 69 HG3 -0.00 -0.04 -0.15 -0.04 2.34 2.11 1jexA7 LEU 70 H 0.00 0.12 -0.29 -0.55 8.37 7.66 1jexA7 LEU 70 HA -0.03 0.03 0.41 -0.75 4.35 4.01 1jexA7 LEU 70 HB2 0.03 0.08 0.30 -0.04 1.64 2.00 1jexA7 LEU 70 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.59 1jexA7 LEU 70 HG 0.11 -0.02 0.05 -0.04 1.64 1.74 1jexA7 LEU 70 HD13 0.13 0.00 0.03 -0.04 0.93 1.06 1jexA7 LEU 70 HD23 0.05 0.03 0.04 -0.04 0.89 0.96 1jexA7 SER 71 H -0.04 0.39 -0.18 -0.55 8.46 8.09 1jexA7 SER 71 HA -0.17 0.03 0.57 -0.75 4.49 4.17 1jexA7 SER 71 HB2 0.23 -0.01 -0.04 -0.04 3.95 4.09 1jexA7 SER 71 HB3 -0.06 -0.02 -0.02 -0.04 3.93 3.79 1jexA7 LYS 72 H -0.34 0.52 -0.29 -0.55 8.42 7.76 1jexA7 LYS 72 HA -0.11 0.19 0.62 -0.75 4.32 4.27 1jexA7 LYS 72 HB2 -0.17 0.21 0.15 -0.04 1.87 2.01 1jexA7 LYS 72 HB3 -0.14 -0.06 0.00 -0.04 1.79 1.55 1jexA7 LYS 72 HG2 -0.07 0.06 0.03 -0.04 1.46 1.45 1jexA7 LYS 72 HG3 -0.07 0.06 0.12 -0.04 1.46 1.53 1jexA7 LYS 72 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 1jexA7 LYS 72 HD3 -0.07 -0.02 0.01 -0.04 1.68 1.56 1jexA7 LYS 72 HE2 -0.07 0.04 0.05 -0.04 2.99 2.97 1jexA7 LYS 72 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 1jexA7 THR 73 H -0.50 0.14 0.14 -0.55 8.28 7.51 1jexA7 THR 73 HA -0.12 0.23 0.79 -0.75 4.39 4.54 1jexA7 THR 73 HB -0.30 0.00 0.11 -0.04 4.32 4.09 1jexA7 THR 73 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 1jexA7 TYR 74 H -0.35 -0.00 -0.28 -0.55 8.29 7.10 1jexA7 TYR 74 HA -0.03 0.18 0.66 -0.75 4.56 4.62 1jexA7 TYR 74 HB2 -0.09 -0.05 -0.00 -0.04 3.06 2.88 1jexA7 TYR 74 HB3 -0.01 0.17 0.20 -0.04 2.98 3.30 1jexA7 TYR 74 HD2 -0.22 0.05 -0.17 -0.04 7.15 6.77 1jexA7 TYR 74 HE2 0.04 0.05 -0.04 -0.04 6.85 6.86 1jexA7 ILE 75 H -0.09 0.18 -0.89 -0.55 8.25 6.90 1jexA7 ILE 75 HA -0.35 -0.00 0.83 -0.75 4.18 3.90 1jexA7 ILE 75 HB -0.20 0.19 -0.02 -0.04 1.89 1.81 1jexA7 ILE 75 HG12 -0.28 0.04 -0.12 -0.04 1.49 1.09 1jexA7 ILE 75 HG13 -0.27 0.10 0.06 -0.04 1.21 1.06 1jexA7 ILE 75 HG23 -0.30 -0.05 -0.14 -0.04 0.93 0.40 1jexA7 ILE 75 HD13 -1.50 -0.03 0.03 -0.04 0.88 -0.66 1jexA7 ILE 76 H -0.43 0.20 0.28 -0.55 8.25 7.75 1jexA7 ILE 76 HA -0.35 0.26 0.93 -0.75 4.18 4.27 1jexA7 ILE 76 HB -1.09 0.04 -0.04 -0.04 1.89 0.76 1jexA7 ILE 76 HG12 -0.46 0.04 -0.26 -0.04 1.49 0.76 1jexA7 ILE 76 HG13 -0.44 0.02 -0.56 -0.04 1.21 0.18 1jexA7 ILE 76 HG23 -0.86 0.02 -0.34 -0.04 0.93 -0.29 1jexA7 ILE 76 HD13 -2.22 -0.02 -0.20 -0.04 0.88 -1.60 1jexA7 GLY 77 H -0.30 0.30 0.18 -0.55 8.43 8.06 1jexA7 GLY 77 HA2 -0.14 0.08 0.31 -0.51 4.01 3.74 1jexA7 GLY 77 HA3 -0.01 0.08 0.73 -0.51 4.01 4.31 1jexA7 GLU 78 H -0.10 0.30 0.02 -0.55 8.60 8.28 1jexA7 GLU 78 HA 0.07 -0.35 0.56 -0.75 4.29 3.82 1jexA7 GLU 78 HB2 0.13 0.32 0.15 -0.04 2.09 2.64 1jexA7 GLU 78 HB3 0.03 0.17 0.03 -0.04 1.99 2.18 1jexA7 GLU 78 HG2 -0.05 -0.12 -0.10 -0.04 2.34 2.02 1jexA7 GLU 78 HG3 0.27 0.02 -0.08 -0.04 2.34 2.50 1jexA7 LEU 79 H 0.17 -0.04 0.05 -0.55 8.37 8.01 1jexA7 LEU 79 HA 0.21 0.09 0.48 -0.75 4.35 4.38 1jexA7 LEU 79 HB2 0.27 0.14 0.20 -0.04 1.64 2.21 1jexA7 LEU 79 HB3 0.25 -0.11 0.10 -0.04 1.64 1.84 1jexA7 LEU 79 HG 0.14 -0.02 -0.06 -0.04 1.64 1.65 1jexA7 LEU 79 HD13 0.10 0.05 -0.18 -0.04 0.93 0.86 1jexA7 LEU 79 HD23 0.13 -0.06 -0.20 -0.04 0.89 0.73 1jexA7 HIS 80 H 0.22 0.17 -0.45 -0.55 8.41 7.80 1jexA7 HIS 80 HA -0.10 0.17 0.28 -0.75 4.63 4.22 1jexA7 HIS 80 HB2 0.04 0.01 -0.19 -0.04 3.26 3.09 1jexA7 HIS 80 HB3 -0.01 -0.26 -0.01 -0.04 3.20 2.88 1jexA7 HIS 80 HD2 0.06 0.24 0.11 -0.04 6.97 7.33 1jexA7 HIS 80 HE1 -0.06 0.07 0.05 -0.04 7.75 7.77 1jexA7 PRO 81 HA -0.17 0.20 0.56 -0.51 4.44 4.52 1jexA7 PRO 81 HB2 -0.31 0.05 -0.00 -0.04 2.28 1.97 1jexA7 PRO 81 HB3 -0.38 0.13 0.10 -0.04 2.02 1.83 1jexA7 PRO 81 HG2 -0.72 0.03 0.09 -0.04 2.03 1.39 1jexA7 PRO 81 HG3 -1.25 0.12 0.08 -0.04 2.03 0.95 1jexA7 PRO 81 HD2 -1.91 0.01 0.24 -0.04 3.68 1.97 1jexA7 PRO 81 HD3 -1.53 0.21 0.20 -0.04 3.65 2.48 1jexA7 ASP 82 H -0.18 0.13 -0.05 -0.55 8.40 7.75 1jexA7 ASP 82 HA -0.01 0.20 0.44 -0.75 4.63 4.50 1jexA7 ASP 82 HB2 0.26 0.01 0.12 -0.04 2.71 3.05 1jexA7 ASP 82 HB3 0.21 -0.01 -0.04 -0.04 2.70 2.82 1jexA7 ASP 83 H 0.20 0.03 -0.27 -0.55 8.40 7.82 1jexA7 ASP 83 HA 0.05 0.16 0.41 -0.75 4.63 4.50 1jexA7 ASP 83 HB2 0.13 0.06 0.02 -0.04 2.71 2.88 1jexA7 ASP 83 HB3 0.08 -0.00 -0.00 -0.04 2.70 2.74 1jexA7 ARG 84 H 0.04 0.32 -0.47 -0.55 8.46 7.79 1jexA7 ARG 84 HA 0.06 -0.01 0.32 -0.75 4.34 3.95 1jexA7 ARG 84 HB2 0.07 -0.00 0.03 -0.04 1.90 1.96 1jexA7 ARG 84 HB3 -0.01 0.07 0.16 -0.04 1.80 1.99 1jexA7 ARG 84 HG2 0.06 -0.08 -0.10 -0.04 1.67 1.51 1jexA7 ARG 84 HG3 0.13 -0.04 -0.02 -0.04 1.67 1.69 1jexA7 ARG 84 HD2 -0.05 0.18 -0.01 -0.04 3.22 3.30 1jexA7 ARG 84 HD3 -0.00 -0.01 -0.59 -0.04 3.22 2.57 1jexA7 SER 85 H 0.01 0.28 -0.53 -0.55 8.46 7.66 1jexA7 SER 85 HA 0.01 0.12 0.61 -0.75 4.49 4.47 1jexA7 SER 85 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 1jexA7 SER 85 HB3 -0.01 0.10 0.09 -0.04 3.93 4.06 1jexA7 LYS 86 H 0.02 0.15 -0.53 -0.55 8.42 7.51 1jexA7 LYS 86 HA 0.01 0.14 0.58 -0.75 4.32 4.30 1jexA7 LYS 86 HB2 0.03 0.03 0.22 -0.04 1.87 2.11 1jexA7 LYS 86 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1jexA7 LYS 86 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 1jexA7 LYS 86 HG3 0.03 -0.02 -0.09 -0.04 1.46 1.33 1jexA7 LYS 86 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1jexA7 LYS 86 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1jexA7 LYS 86 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1jexA7 LYS 86 HE3 0.01 -0.08 -0.09 -0.04 2.99 2.79 1jexA7 ILE 87 H 0.03 0.30 -0.24 -0.55 8.25 7.80 1jexA7 ILE 87 HA 0.02 0.06 0.40 -0.75 4.18 3.91 1jexA7 ILE 87 HB 0.03 0.14 0.05 -0.04 1.89 2.08 1jexA7 ILE 87 HG12 0.04 0.06 0.02 -0.04 1.49 1.56 1jexA7 ILE 87 HG13 0.05 -0.07 -0.00 -0.04 1.21 1.15 1jexA7 ILE 87 HG23 0.02 -0.02 0.02 -0.04 0.93 0.90 1jexA7 ILE 87 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 1jexA7 ALA 88 H 0.02 0.15 -1.13 -0.55 8.40 6.90 1jexA7 ALA 88 HA 0.01 0.05 0.20 -0.75 4.34 3.84 1jexA7 ALA 88 HB3 0.01 0.08 0.04 -0.04 1.41 1.49