============================================================================= 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 17.688 10.144 -21.963 -99.200 -91.000 TYR 4 0.840 13.874 16.776 -20.658 -99.200 -91.000 HIS 12 0.900 10.322 23.622 -16.099 -99.200 -91.000 TRP 19 1.040 6.741 20.024 -17.443 -99.200 -91.000 TRP6 19 1.020 9.074 20.271 -17.553 -99.200 -91.000 HIS 23 0.900 4.229 3.462 -19.350 -99.200 -91.000 HIS 24 0.900 12.423 6.053 -18.691 -99.200 -91.000 TYR 27 0.840 3.052 11.399 -20.664 -99.200 -91.000 PHE 32 1.000 -4.482 17.377 -19.719 -99.200 -91.000 HIS 36 0.900 -6.585 15.787 -15.577 -99.200 -91.000 PHE 55 1.000 -1.621 8.598 -16.116 -99.200 -91.000 HIS 60 0.900 -5.416 9.460 -15.732 -99.200 -91.000 TYR 71 0.840 -1.469 19.044 -24.753 -99.200 -91.000 HIS 77 0.900 20.476 10.885 -16.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jexA9 VAL 4 H -0.19 0.14 0.13 -0.55 8.24 7.77 1jexA9 VAL 4 HA -0.12 -0.01 0.25 -0.75 4.13 3.49 1jexA9 VAL 4 HB -0.22 -0.01 0.03 -0.04 2.12 1.88 1jexA9 VAL 4 HG13 -0.35 -0.04 -0.16 -0.04 0.97 0.38 1jexA9 VAL 4 HG23 -0.12 0.07 0.12 -0.04 0.95 0.98 1jexA9 LYS 5 H -0.09 0.18 0.12 -0.55 8.42 8.07 1jexA9 LYS 5 HA -0.28 0.16 0.80 -0.75 4.32 4.24 1jexA9 LYS 5 HB2 0.16 0.03 0.09 -0.04 1.87 2.11 1jexA9 LYS 5 HB3 0.12 -0.04 -0.09 -0.04 1.79 1.73 1jexA9 LYS 5 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 1jexA9 LYS 5 HG3 -0.06 0.05 0.01 -0.04 1.46 1.42 1jexA9 LYS 5 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 1jexA9 LYS 5 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1jexA9 LYS 5 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1jexA9 LYS 5 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1jexA9 TYR 6 H -0.20 0.18 0.11 -0.55 8.29 7.83 1jexA9 TYR 6 HA -0.46 0.35 0.62 -0.75 4.56 4.32 1jexA9 TYR 6 HB2 -0.04 0.00 0.23 -0.04 3.06 3.22 1jexA9 TYR 6 HB3 0.14 -0.12 0.11 -0.04 2.98 3.07 1jexA9 TYR 6 HD2 -0.09 0.14 -0.04 -0.04 7.15 7.13 1jexA9 TYR 6 HE2 -0.05 0.03 -0.02 -0.04 6.85 6.77 1jexA9 TYR 7 H -0.91 0.36 0.08 -0.55 8.29 7.27 1jexA9 TYR 7 HA 0.08 0.17 0.84 -0.75 4.56 4.90 1jexA9 TYR 7 HB2 0.12 -0.06 -0.07 -0.04 3.06 3.00 1jexA9 TYR 7 HB3 0.08 0.07 -0.02 -0.04 2.98 3.07 1jexA9 TYR 7 HD2 0.04 -0.09 -0.12 -0.04 7.15 6.94 1jexA9 TYR 7 HE2 -0.11 -0.14 -0.09 -0.04 6.85 6.46 1jexA9 THR 8 H 0.12 0.24 0.19 -0.55 8.28 8.28 1jexA9 THR 8 HA 0.15 0.04 0.63 -0.75 4.39 4.46 1jexA9 THR 8 HB 0.04 0.03 0.14 -0.04 4.32 4.50 1jexA9 THR 8 HG23 -0.13 0.03 0.06 -0.04 1.22 1.14 1jexA9 LEU 9 H 0.10 0.22 0.16 -0.55 8.37 8.31 1jexA9 LEU 9 HA 0.10 0.03 0.36 -0.75 4.35 4.09 1jexA9 LEU 9 HB2 0.05 0.10 -0.03 -0.04 1.64 1.72 1jexA9 LEU 9 HB3 0.06 0.19 0.14 -0.04 1.64 1.99 1jexA9 LEU 9 HG 0.08 -0.07 0.12 -0.04 1.64 1.73 1jexA9 LEU 9 HD13 0.05 -0.07 0.03 -0.04 0.93 0.90 1jexA9 LEU 9 HD23 0.05 0.06 0.00 -0.04 0.89 0.95 1jexA9 GLU 10 H 0.06 -0.01 -0.62 -0.55 8.60 7.47 1jexA9 GLU 10 HA 0.03 0.09 0.26 -0.75 4.29 3.91 1jexA9 GLU 10 HB2 0.03 -0.10 0.03 -0.04 2.09 2.01 1jexA9 GLU 10 HB3 0.05 0.04 -0.08 -0.04 1.99 1.96 1jexA9 GLU 10 HG2 0.03 0.05 0.04 -0.04 2.34 2.41 1jexA9 GLU 10 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1jexA9 GLU 11 H 0.10 0.87 -0.46 -0.55 8.60 8.56 1jexA9 GLU 11 HA 0.08 0.22 0.84 -0.75 4.29 4.67 1jexA9 GLU 11 HB2 0.16 -0.07 -0.05 -0.04 2.09 2.09 1jexA9 GLU 11 HB3 0.08 0.04 -0.04 -0.04 1.99 2.03 1jexA9 GLU 11 HG2 0.14 -0.00 0.00 -0.04 2.34 2.44 1jexA9 GLU 11 HG3 0.16 -0.01 -0.03 -0.04 2.34 2.43 1jexA9 ILE 12 H 0.12 0.09 -0.07 -0.55 8.25 7.84 1jexA9 ILE 12 HA -0.29 0.05 0.28 -0.75 4.18 3.45 1jexA9 ILE 12 HB 0.13 -0.05 0.04 -0.04 1.89 1.97 1jexA9 ILE 12 HG12 0.35 -0.09 -0.07 -0.04 1.49 1.64 1jexA9 ILE 12 HG13 0.63 0.03 -0.09 -0.04 1.21 1.74 1jexA9 ILE 12 HG23 0.14 0.00 -0.24 -0.04 0.93 0.80 1jexA9 ILE 12 HD13 0.32 -0.04 -0.22 -0.04 0.88 0.90 1jexA9 GLN 13 H 0.01 1.07 -0.12 -0.55 8.47 8.88 1jexA9 GLN 13 HA -0.05 0.17 0.45 -0.75 4.36 4.17 1jexA9 GLN 13 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.13 1jexA9 GLN 13 HB3 0.01 -0.10 -0.01 -0.04 2.02 1.88 1jexA9 GLN 13 HG2 0.01 0.07 -0.19 -0.04 2.40 2.25 1jexA9 GLN 13 HG3 -0.01 0.05 -0.46 -0.04 2.39 1.93 1jexA9 GLN 13 HE21 -0.01 0.04 -0.11 -0.04 6.97 6.85 1jexA9 GLN 13 HE22 0.00 -0.03 -0.06 -0.04 7.69 7.55 1jexA9 LYS 14 H -0.01 0.16 -0.54 -0.55 8.42 7.48 1jexA9 LYS 14 HA -0.05 0.04 0.48 -0.75 4.32 4.03 1jexA9 LYS 14 HB2 0.05 0.23 0.30 -0.04 1.87 2.40 1jexA9 LYS 14 HB3 0.06 -0.07 0.09 -0.04 1.79 1.84 1jexA9 LYS 14 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 1jexA9 LYS 14 HG3 0.01 0.01 0.11 -0.04 1.46 1.55 1jexA9 LYS 14 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.65 1jexA9 LYS 14 HD3 -0.06 -0.00 0.11 -0.04 1.68 1.69 1jexA9 LYS 14 HE2 -0.06 0.01 0.08 -0.04 2.99 2.98 1jexA9 LYS 14 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.96 1jexA9 HIS 15 H -0.17 0.24 -0.99 -0.55 8.41 6.95 1jexA9 HIS 15 HA -0.34 0.12 0.88 -0.75 4.63 4.53 1jexA9 HIS 15 HB2 -1.47 0.03 0.06 -0.04 3.26 1.84 1jexA9 HIS 15 HB3 -1.33 -0.15 -0.09 -0.04 3.20 1.59 1jexA9 HIS 15 HD2 -0.24 0.14 -0.31 -0.04 6.97 6.52 1jexA9 HIS 15 HE1 0.25 -0.01 -0.07 -0.04 7.75 7.87 1jexA9 LYS 16 H -0.16 0.17 -0.35 -0.55 8.42 7.52 1jexA9 LYS 16 HA -0.14 0.15 1.06 -0.75 4.32 4.63 1jexA9 LYS 16 HB2 -0.09 0.28 0.18 -0.04 1.87 2.20 1jexA9 LYS 16 HB3 -0.08 -0.05 0.21 -0.04 1.79 1.83 1jexA9 LYS 16 HG2 -0.06 -0.10 0.10 -0.04 1.46 1.37 1jexA9 LYS 16 HG3 -0.04 0.06 0.10 -0.04 1.46 1.54 1jexA9 LYS 16 HD2 -0.04 -0.04 0.12 -0.04 1.69 1.68 1jexA9 LYS 16 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.57 1jexA9 LYS 16 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1jexA9 LYS 16 HE3 -0.03 0.14 0.06 -0.04 2.99 3.11 1jexA9 ASP 17 H -0.15 1.12 -0.06 -0.55 8.40 8.75 1jexA9 ASP 17 HA -0.06 0.18 0.82 -0.75 4.63 4.81 1jexA9 ASP 17 HB2 -0.12 0.07 -0.12 -0.04 2.71 2.50 1jexA9 ASP 17 HB3 -0.09 -0.23 -0.05 -0.04 2.70 2.29 1jexA9 SER 18 H -0.04 0.17 0.11 -0.55 8.46 8.15 1jexA9 SER 18 HA -0.02 0.08 0.28 -0.75 4.49 4.08 1jexA9 SER 18 HB2 -0.01 0.06 0.03 -0.04 3.95 3.98 1jexA9 SER 18 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 1jexA9 LYS 19 H -0.03 0.01 -0.23 -0.55 8.42 7.61 1jexA9 LYS 19 HA 0.01 0.10 0.39 -0.75 4.32 4.06 1jexA9 LYS 19 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.85 1jexA9 LYS 19 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 1jexA9 LYS 19 HG2 -0.05 -0.07 0.01 -0.04 1.46 1.32 1jexA9 LYS 19 HG3 -0.08 -0.04 -0.05 -0.04 1.46 1.25 1jexA9 LYS 19 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 1jexA9 LYS 19 HD3 -0.06 -0.00 -0.01 -0.04 1.68 1.57 1jexA9 LYS 19 HE2 -0.17 0.02 -0.05 -0.04 2.99 2.74 1jexA9 LYS 19 HE3 -0.12 -0.00 -0.04 -0.04 2.99 2.78 1jexA9 SER 20 H -0.07 0.08 -0.45 -0.55 8.46 7.48 1jexA9 SER 20 HA 0.16 0.09 0.82 -0.75 4.49 4.80 1jexA9 SER 20 HB2 -0.18 -0.07 -0.06 -0.04 3.95 3.59 1jexA9 SER 20 HB3 -0.26 -0.01 0.00 -0.04 3.93 3.62 1jexA9 THR 21 H 0.11 0.06 0.05 -0.55 8.28 7.95 1jexA9 THR 21 HA -0.31 0.54 0.84 -0.75 4.39 4.71 1jexA9 THR 21 HB 0.01 -0.05 -0.12 -0.04 4.32 4.12 1jexA9 THR 21 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.96 1jexA9 TRP 22 H -0.22 0.38 0.22 -0.55 7.97 7.80 1jexA9 TRP 22 HA 0.05 0.29 1.05 -0.75 4.62 5.25 1jexA9 TRP 22 HB2 0.01 -0.04 -0.09 -0.04 3.23 3.07 1jexA9 TRP 22 HB3 0.03 -0.08 -0.19 -0.04 3.23 2.95 1jexA9 TRP 22 HD1 0.03 0.13 -0.47 -0.04 7.22 6.86 1jexA9 TRP 22 HE1 0.06 0.05 -0.05 -0.04 10.20 10.22 1jexA9 TRP 22 HE3 -0.12 -0.10 -0.12 -0.04 7.59 7.21 1jexA9 TRP 22 HZ2 -0.12 0.04 -0.08 -0.04 7.44 7.24 1jexA9 TRP 22 HZ3 -0.46 -0.11 -0.22 -0.04 7.13 6.31 1jexA9 TRP 22 HH2 -1.04 0.01 -0.15 -0.04 7.19 5.96 1jexA9 VAL 23 H 0.30 0.02 0.20 -0.55 8.24 8.21 1jexA9 VAL 23 HA 0.13 0.24 0.71 -0.75 4.13 4.45 1jexA9 VAL 23 HB 0.06 -0.22 0.01 -0.04 2.12 1.93 1jexA9 VAL 23 HG13 0.08 0.09 -0.26 -0.04 0.97 0.84 1jexA9 VAL 23 HG23 0.06 -0.01 0.05 -0.04 0.95 1.02 1jexA9 ILE 24 H 0.12 0.41 0.12 -0.55 8.25 8.36 1jexA9 ILE 24 HA 0.13 0.02 0.25 -0.75 4.18 3.83 1jexA9 ILE 24 HB 0.09 -0.00 -0.06 -0.04 1.89 1.88 1jexA9 ILE 24 HG12 0.09 0.11 -0.01 -0.04 1.49 1.64 1jexA9 ILE 24 HG13 0.07 -0.01 0.30 -0.04 1.21 1.53 1jexA9 ILE 24 HG23 0.16 -0.03 -0.02 -0.04 0.93 1.00 1jexA9 ILE 24 HD13 0.07 -0.03 -0.01 -0.04 0.88 0.87 1jexA9 LEU 25 H 0.08 0.68 0.37 -0.55 8.37 8.96 1jexA9 LEU 25 HA -0.04 -0.01 1.03 -0.75 4.35 4.58 1jexA9 LEU 25 HB2 -0.40 -0.05 0.06 -0.04 1.64 1.21 1jexA9 LEU 25 HB3 -0.21 -0.13 -0.11 -0.04 1.64 1.15 1jexA9 LEU 25 HG -0.48 0.23 0.25 -0.04 1.64 1.60 1jexA9 LEU 25 HD13 -1.02 0.01 -0.17 -0.04 0.93 -0.29 1jexA9 LEU 25 HD23 -0.79 -0.03 -0.01 -0.04 0.89 0.03 1jexA9 HIS 26 H -0.01 0.12 0.17 -0.55 8.41 8.15 1jexA9 HIS 26 HA 0.02 0.06 0.34 -0.75 4.63 4.29 1jexA9 HIS 26 HB2 -0.12 -0.07 -0.26 -0.04 3.26 2.77 1jexA9 HIS 26 HB3 0.04 0.18 0.32 -0.04 3.20 3.70 1jexA9 HIS 26 HD2 0.07 0.01 0.09 -0.04 6.97 7.09 1jexA9 HIS 26 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 1jexA9 HIS 27 H 0.12 0.03 -0.24 -0.55 8.41 7.78 1jexA9 HIS 27 HA 0.05 -0.02 0.18 -0.75 4.63 4.09 1jexA9 HIS 27 HB2 0.03 -0.05 -0.09 -0.04 3.26 3.12 1jexA9 HIS 27 HB3 0.09 0.30 -0.15 -0.04 3.20 3.40 1jexA9 HIS 27 HD2 0.06 0.05 -0.01 -0.04 6.97 7.03 1jexA9 HIS 27 HE1 -0.05 -0.08 -0.00 -0.04 7.75 7.57 1jexA9 LYS 28 H 0.14 0.24 -1.06 -0.55 8.42 7.19 1jexA9 LYS 28 HA -0.08 0.05 1.06 -0.75 4.32 4.60 1jexA9 LYS 28 HB2 -0.10 0.06 0.10 -0.04 1.87 1.89 1jexA9 LYS 28 HB3 -0.05 0.02 0.01 -0.04 1.79 1.72 1jexA9 LYS 28 HG2 0.23 0.04 0.06 -0.04 1.46 1.75 1jexA9 LYS 28 HG3 0.26 -0.07 0.08 -0.04 1.46 1.68 1jexA9 LYS 28 HD2 0.13 -0.02 -0.08 -0.04 1.69 1.68 1jexA9 LYS 28 HD3 0.11 -0.03 0.13 -0.04 1.68 1.85 1jexA9 LYS 28 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 1jexA9 LYS 28 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.92 1jexA9 VAL 29 H 0.03 0.05 0.02 -0.55 8.24 7.79 1jexA9 VAL 29 HA 0.23 0.22 0.50 -0.75 4.13 4.32 1jexA9 VAL 29 HB 0.19 -0.04 -0.08 -0.04 2.12 2.14 1jexA9 VAL 29 HG13 0.08 -0.03 -0.14 -0.04 0.97 0.83 1jexA9 VAL 29 HG23 0.30 -0.00 -0.25 -0.04 0.95 0.96 1jexA9 TYR 30 H 0.31 0.09 0.24 -0.55 8.29 8.37 1jexA9 TYR 30 HA -0.09 0.09 0.94 -0.75 4.56 4.75 1jexA9 TYR 30 HB2 -0.00 -0.01 0.20 -0.04 3.06 3.20 1jexA9 TYR 30 HB3 -0.02 -0.00 -0.06 -0.04 2.98 2.85 1jexA9 TYR 30 HD2 -0.06 -0.13 -0.14 -0.04 7.15 6.78 1jexA9 TYR 30 HE2 -0.08 0.16 0.06 -0.04 6.85 6.95 1jexA9 ASP 31 H -0.15 0.34 -0.13 -0.55 8.40 7.91 1jexA9 ASP 31 HA 0.13 0.15 0.66 -0.75 4.63 4.83 1jexA9 ASP 31 HB2 -0.82 -0.03 0.04 -0.04 2.71 1.86 1jexA9 ASP 31 HB3 -0.22 0.52 0.18 -0.04 2.70 3.14 1jexA9 LEU 32 H 0.23 0.51 0.06 -0.55 8.37 8.63 1jexA9 LEU 32 HA 0.06 0.05 0.60 -0.75 4.35 4.30 1jexA9 LEU 32 HB2 0.51 0.01 0.02 -0.04 1.64 2.14 1jexA9 LEU 32 HB3 0.23 -0.00 -0.03 -0.04 1.64 1.80 1jexA9 LEU 32 HG 0.21 0.18 0.03 -0.04 1.64 2.01 1jexA9 LEU 32 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.96 1jexA9 LEU 32 HD23 0.19 -0.08 -0.14 -0.04 0.89 0.82 1jexA9 THR 33 H 0.22 0.09 -0.53 -0.55 8.28 7.51 1jexA9 THR 33 HA 0.08 0.10 0.39 -0.75 4.39 4.21 1jexA9 THR 33 HB 0.33 -0.14 0.13 -0.04 4.32 4.59 1jexA9 THR 33 HG23 0.18 0.06 -0.08 -0.04 1.22 1.33 1jexA9 LYS 34 H -0.04 0.05 -0.56 -0.55 8.42 7.33 1jexA9 LYS 34 HA 0.00 0.23 0.75 -0.75 4.32 4.55 1jexA9 LYS 34 HB2 -0.02 0.05 0.05 -0.04 1.87 1.92 1jexA9 LYS 34 HB3 -0.34 -0.05 0.09 -0.04 1.79 1.44 1jexA9 LYS 34 HG2 0.12 0.01 -0.00 -0.04 1.46 1.55 1jexA9 LYS 34 HG3 0.05 -0.02 -0.06 -0.04 1.46 1.40 1jexA9 LYS 34 HD2 0.04 -0.00 0.07 -0.04 1.69 1.75 1jexA9 LYS 34 HD3 0.04 0.04 0.02 -0.04 1.68 1.74 1jexA9 LYS 34 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1jexA9 LYS 34 HE3 0.08 0.00 0.00 -0.04 2.99 3.03 1jexA9 PHE 35 H -0.18 0.07 -0.01 -0.55 8.34 7.67 1jexA9 PHE 35 HA -0.08 0.15 0.62 -0.75 4.62 4.55 1jexA9 PHE 35 HB2 -0.04 0.06 0.07 -0.04 3.15 3.20 1jexA9 PHE 35 HB3 -0.79 -0.05 0.10 -0.04 3.06 2.29 1jexA9 PHE 35 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.17 1jexA9 PHE 35 HE2 0.06 0.01 -0.07 -0.04 7.38 7.34 1jexA9 PHE 35 HZ -0.12 -0.02 -0.03 -0.04 7.32 7.11 1jexA9 LEU 36 H -0.06 0.17 -0.71 -0.55 8.37 7.22 1jexA9 LEU 36 HA -0.37 -0.03 0.38 -0.75 4.35 3.58 1jexA9 LEU 36 HB2 -0.02 0.09 0.11 -0.04 1.64 1.78 1jexA9 LEU 36 HB3 -0.06 0.01 -0.04 -0.04 1.64 1.52 1jexA9 LEU 36 HG -0.05 -0.09 -0.05 -0.04 1.64 1.41 1jexA9 LEU 36 HD13 0.04 0.00 -0.20 -0.04 0.93 0.73 1jexA9 LEU 36 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 1jexA9 GLU 37 H -0.10 0.22 -0.27 -0.55 8.60 7.90 1jexA9 GLU 37 HA -0.08 0.14 0.51 -0.75 4.29 4.11 1jexA9 GLU 37 HB2 -0.04 0.01 0.06 -0.04 2.09 2.08 1jexA9 GLU 37 HB3 -0.03 0.03 -0.04 -0.04 1.99 1.91 1jexA9 GLU 37 HG2 -0.03 0.03 0.09 -0.04 2.34 2.39 1jexA9 GLU 37 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 1jexA9 GLU 38 H -0.16 -0.00 -0.46 -0.55 8.60 7.42 1jexA9 GLU 38 HA -0.02 0.12 0.52 -0.75 4.29 4.15 1jexA9 GLU 38 HB2 0.09 -0.09 0.14 -0.04 2.09 2.18 1jexA9 GLU 38 HB3 0.18 -0.02 0.10 -0.04 1.99 2.20 1jexA9 GLU 38 HG2 0.07 0.02 0.03 -0.04 2.34 2.41 1jexA9 GLU 38 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.26 1jexA9 HIS 39 H -0.35 0.20 -0.67 -0.55 8.41 7.05 1jexA9 HIS 39 HA -0.18 0.10 0.68 -0.75 4.63 4.48 1jexA9 HIS 39 HB2 -1.69 0.05 0.06 -0.04 3.26 1.64 1jexA9 HIS 39 HB3 -0.43 0.22 0.18 -0.04 3.20 3.13 1jexA9 HIS 39 HD2 0.49 0.05 0.04 -0.04 6.97 7.51 1jexA9 HIS 39 HE1 0.12 0.02 -0.02 -0.04 7.75 7.83 1jexA9 PRO 40 HA -0.14 0.16 0.42 -0.51 4.44 4.37 1jexA9 PRO 40 HB2 -0.14 0.02 0.02 -0.04 2.28 2.14 1jexA9 PRO 40 HB3 -0.08 0.04 0.08 -0.04 2.02 2.01 1jexA9 PRO 40 HG2 -0.16 -0.01 0.04 -0.04 2.03 1.86 1jexA9 PRO 40 HG3 -0.04 0.05 0.08 -0.04 2.03 2.07 1jexA9 PRO 40 HD2 -0.57 -0.02 0.21 -0.04 3.68 3.27 1jexA9 PRO 40 HD3 0.00 0.29 0.30 -0.04 3.65 4.20 1jexA9 GLY 41 H -1.32 0.01 -0.34 -0.55 8.43 6.23 1jexA9 GLY 41 HA2 -0.12 0.07 0.35 -0.51 4.01 3.80 1jexA9 GLY 41 HA3 0.01 -0.08 0.26 -0.51 4.01 3.70 1jexA9 GLY 42 H 0.20 0.23 0.05 -0.55 8.43 8.36 1jexA9 GLY 42 HA2 -0.00 0.24 0.34 -0.51 4.01 4.08 1jexA9 GLY 42 HA3 0.03 -0.10 0.38 -0.51 4.01 3.81 1jexA9 GLU 43 H 0.01 0.08 0.21 -0.55 8.60 8.36 1jexA9 GLU 43 HA -0.00 0.32 0.98 -0.75 4.29 4.83 1jexA9 GLU 43 HB2 -0.02 0.14 -0.02 -0.04 2.09 2.15 1jexA9 GLU 43 HB3 -0.01 0.00 0.04 -0.04 1.99 1.99 1jexA9 GLU 43 HG2 -0.01 -0.02 -0.23 -0.04 2.34 2.04 1jexA9 GLU 43 HG3 -0.01 0.00 0.10 -0.04 2.34 2.39 1jexA9 GLU 44 H 0.01 -0.03 0.18 -0.55 8.60 8.22 1jexA9 GLU 44 HA 0.00 0.29 0.94 -0.75 4.29 4.77 1jexA9 GLU 44 HB2 0.00 0.08 0.12 -0.04 2.09 2.25 1jexA9 GLU 44 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 1jexA9 GLU 44 HG2 0.01 -0.06 -0.13 -0.04 2.34 2.12 1jexA9 GLU 44 HG3 0.01 0.08 -0.07 -0.04 2.34 2.32 1jexA9 VAL 45 H 0.03 -0.04 -0.05 -0.55 8.24 7.64 1jexA9 VAL 45 HA 0.04 0.28 0.78 -0.75 4.13 4.47 1jexA9 VAL 45 HB 0.04 0.10 -0.03 -0.04 2.12 2.20 1jexA9 VAL 45 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.84 1jexA9 VAL 45 HG23 0.09 0.03 -0.19 -0.04 0.95 0.83 1jexA9 LEU 46 H 0.04 -0.01 -0.25 -0.55 8.37 7.61 1jexA9 LEU 46 HA 0.05 0.17 0.47 -0.75 4.35 4.29 1jexA9 LEU 46 HB2 0.01 0.10 -0.14 -0.04 1.64 1.56 1jexA9 LEU 46 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.57 1jexA9 LEU 46 HG 0.06 -0.12 -0.21 -0.04 1.64 1.32 1jexA9 LEU 46 HD13 -0.08 0.04 0.11 -0.04 0.93 0.95 1jexA9 LEU 46 HD23 0.11 -0.06 -0.18 -0.04 0.89 0.72 1jexA9 ARG 47 H 0.02 -0.01 -0.42 -0.55 8.46 7.50 1jexA9 ARG 47 HA 0.01 0.25 0.54 -0.75 4.34 4.39 1jexA9 ARG 47 HB2 -0.02 0.08 -0.10 -0.04 1.90 1.81 1jexA9 ARG 47 HB3 -0.01 0.06 -0.14 -0.04 1.80 1.68 1jexA9 ARG 47 HG2 0.00 0.11 -0.10 -0.04 1.67 1.64 1jexA9 ARG 47 HG3 0.00 -0.05 -0.17 -0.04 1.67 1.42 1jexA9 ARG 47 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 1jexA9 ARG 47 HD3 -0.01 0.13 0.07 -0.04 3.22 3.37 1jexA9 GLU 48 H 0.02 -0.05 -0.73 -0.55 8.60 7.30 1jexA9 GLU 48 HA 0.01 0.08 0.26 -0.75 4.29 3.89 1jexA9 GLU 48 HB2 0.03 -0.06 0.18 -0.04 2.09 2.20 1jexA9 GLU 48 HB3 0.03 -0.02 -0.10 -0.04 1.99 1.86 1jexA9 GLU 48 HG2 0.01 0.09 0.14 -0.04 2.34 2.55 1jexA9 GLU 48 HG3 0.02 -0.07 0.07 -0.04 2.34 2.31 1jexA9 GLN 49 H 0.04 0.11 -1.07 -0.55 8.47 7.00 1jexA9 GLN 49 HA 0.03 0.23 0.81 -0.75 4.36 4.67 1jexA9 GLN 49 HB2 0.06 0.06 -0.06 -0.04 2.15 2.16 1jexA9 GLN 49 HB3 0.05 -0.15 -0.11 -0.04 2.02 1.77 1jexA9 GLN 49 HG2 0.05 0.00 -0.41 -0.04 2.40 1.99 1jexA9 GLN 49 HG3 0.06 -0.09 -0.03 -0.04 2.39 2.29 1jexA9 GLN 49 HE21 0.05 -0.05 -0.02 -0.04 6.97 6.90 1jexA9 GLN 49 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1jexA9 ALA 50 H 0.01 0.88 -0.28 -0.55 8.40 8.46 1jexA9 ALA 50 HA 0.02 0.36 0.80 -0.75 4.34 4.76 1jexA9 ALA 50 HB3 -0.05 0.05 0.27 -0.04 1.41 1.64 1jexA9 GLY 51 H 0.02 0.20 -0.38 -0.55 8.43 7.73 1jexA9 GLY 51 HA2 -0.00 0.07 0.37 -0.51 4.01 3.93 1jexA9 GLY 51 HA3 0.00 0.07 0.21 -0.51 4.01 3.78 1jexA9 GLY 52 H 0.03 0.07 -0.10 -0.55 8.43 7.89 1jexA9 GLY 52 HA2 0.04 0.22 0.89 -0.51 4.01 4.65 1jexA9 GLY 52 HA3 0.03 0.05 0.40 -0.51 4.01 3.98 1jexA9 ASP 53 H 0.04 0.26 0.18 -0.55 8.40 8.33 1jexA9 ASP 53 HA 0.05 0.27 1.05 -0.75 4.63 5.24 1jexA9 ASP 53 HB2 0.03 -0.02 0.16 -0.04 2.71 2.83 1jexA9 ASP 53 HB3 0.04 0.09 0.08 -0.04 2.70 2.86 1jexA9 ALA 54 H 0.04 0.24 -0.00 -0.55 8.40 8.12 1jexA9 ALA 54 HA 0.07 0.19 0.71 -0.75 4.34 4.55 1jexA9 ALA 54 HB3 0.07 0.09 0.01 -0.04 1.41 1.55 1jexA9 THR 55 H 0.01 0.16 -0.13 -0.55 8.28 7.77 1jexA9 THR 55 HA -0.03 0.09 0.35 -0.75 4.39 4.05 1jexA9 THR 55 HB -0.09 -0.14 0.24 -0.04 4.32 4.29 1jexA9 THR 55 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 1jexA9 GLU 56 H 0.06 0.15 -0.60 -0.55 8.60 7.66 1jexA9 GLU 56 HA 0.07 0.14 0.45 -0.75 4.29 4.19 1jexA9 GLU 56 HB2 0.05 0.07 -0.04 -0.04 2.09 2.12 1jexA9 GLU 56 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1jexA9 GLU 56 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 1jexA9 GLU 56 HG3 0.06 -0.28 0.09 -0.04 2.34 2.17 1jexA9 ASN 57 H 0.10 0.13 -0.05 -0.55 8.53 8.16 1jexA9 ASN 57 HA 0.08 0.14 0.56 -0.75 4.76 4.79 1jexA9 ASN 57 HB2 0.09 -0.03 0.16 -0.04 2.88 3.06 1jexA9 ASN 57 HB3 0.10 0.03 -0.04 -0.04 2.79 2.84 1jexA9 ASN 57 HD21 0.06 0.02 -0.04 -0.04 7.03 7.03 1jexA9 ASN 57 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 1jexA9 PHE 58 H 0.26 1.10 0.06 -0.55 8.34 9.20 1jexA9 PHE 58 HA 0.22 0.08 0.44 -0.75 4.62 4.60 1jexA9 PHE 58 HB2 -0.02 -0.03 -0.08 -0.04 3.15 2.98 1jexA9 PHE 58 HB3 0.01 -0.08 -0.05 -0.04 3.06 2.90 1jexA9 PHE 58 HD2 -0.12 0.06 -0.28 -0.04 7.28 6.90 1jexA9 PHE 58 HE2 -0.23 0.03 -0.08 -0.04 7.38 7.06 1jexA9 PHE 58 HZ -0.16 0.02 -0.11 -0.04 7.32 7.03 1jexA9 GLU 59 H 0.33 0.53 -0.24 -0.55 8.60 8.67 1jexA9 GLU 59 HA 0.25 -0.00 0.56 -0.75 4.29 4.35 1jexA9 GLU 59 HB2 0.16 -0.04 0.12 -0.04 2.09 2.29 1jexA9 GLU 59 HB3 0.27 -0.02 0.17 -0.04 1.99 2.37 1jexA9 GLU 59 HG2 0.09 -0.14 0.02 -0.04 2.34 2.27 1jexA9 GLU 59 HG3 0.13 0.09 0.20 -0.04 2.34 2.71 1jexA9 ASP 60 H 0.11 0.10 -0.68 -0.55 8.40 7.37 1jexA9 ASP 60 HA 0.03 0.05 0.36 -0.75 4.63 4.33 1jexA9 ASP 60 HB2 0.04 0.09 0.19 -0.04 2.71 2.99 1jexA9 ASP 60 HB3 0.05 0.21 0.18 -0.04 2.70 3.10 1jexA9 VAL 61 H -0.04 0.27 -0.20 -0.55 8.24 7.72 1jexA9 VAL 61 HA -0.09 0.06 0.37 -0.75 4.13 3.72 1jexA9 VAL 61 HB -0.11 -0.03 0.05 -0.04 2.12 1.99 1jexA9 VAL 61 HG13 -0.25 0.07 0.01 -0.04 0.97 0.76 1jexA9 VAL 61 HG23 -0.34 -0.01 -0.12 -0.04 0.95 0.44 1jexA9 GLY 62 H -0.08 -0.01 -1.01 -0.55 8.43 6.79 1jexA9 GLY 62 HA2 -0.01 0.03 0.30 -0.51 4.01 3.81 1jexA9 GLY 62 HA3 -0.05 0.05 0.34 -0.51 4.01 3.84 1jexA9 HIS 63 H -0.09 0.11 0.06 -0.55 8.41 7.94 1jexA9 HIS 63 HA -0.12 0.07 0.47 -0.75 4.63 4.29 1jexA9 HIS 63 HB2 -0.50 -0.02 0.07 -0.04 3.26 2.76 1jexA9 HIS 63 HB3 -0.15 -0.03 0.02 -0.04 3.20 2.99 1jexA9 HIS 63 HD2 -0.04 -0.03 -0.00 -0.04 6.97 6.86 1jexA9 HIS 63 HE1 -0.30 -0.05 0.06 -0.04 7.75 7.42 1jexA9 SER 64 H 0.04 0.09 0.17 -0.55 8.46 8.21 1jexA9 SER 64 HA 0.04 0.20 0.39 -0.75 4.49 4.36 1jexA9 SER 64 HB2 0.02 0.14 0.17 -0.04 3.95 4.24 1jexA9 SER 64 HB3 0.05 -0.17 0.05 -0.04 3.93 3.82 1jexA9 THR 65 H 0.05 0.22 0.18 -0.55 8.28 8.17 1jexA9 THR 65 HA 0.07 0.17 0.53 -0.75 4.39 4.41 1jexA9 THR 65 HB 0.05 0.07 0.13 -0.04 4.32 4.53 1jexA9 THR 65 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1jexA9 ASP 66 H 0.05 0.06 -0.37 -0.55 8.40 7.59 1jexA9 ASP 66 HA 0.03 0.18 0.54 -0.75 4.63 4.63 1jexA9 ASP 66 HB2 0.04 0.04 -0.08 -0.04 2.71 2.67 1jexA9 ASP 66 HB3 0.03 0.07 0.08 -0.04 2.70 2.84 1jexA9 VAL 67 H 0.08 0.40 -0.57 -0.55 8.24 7.60 1jexA9 VAL 67 HA 0.07 0.13 0.52 -0.75 4.13 4.09 1jexA9 VAL 67 HB 0.13 0.27 0.01 -0.04 2.12 2.49 1jexA9 VAL 67 HG13 0.18 -0.01 -0.22 -0.04 0.97 0.88 1jexA9 VAL 67 HG23 0.14 -0.01 0.02 -0.04 0.95 1.06 1jexA9 ARG 68 H 0.07 0.23 -0.36 -0.55 8.46 7.84 1jexA9 ARG 68 HA 0.09 0.11 0.43 -0.75 4.34 4.21 1jexA9 ARG 68 HB2 0.05 -0.01 0.06 -0.04 1.90 1.96 1jexA9 ARG 68 HB3 0.04 0.15 0.07 -0.04 1.80 2.02 1jexA9 ARG 68 HG2 0.01 0.02 -0.25 -0.04 1.67 1.40 1jexA9 ARG 68 HG3 0.04 0.00 0.05 -0.04 1.67 1.72 1jexA9 ARG 68 HD2 -0.07 -0.00 0.00 -0.04 3.22 3.11 1jexA9 ARG 68 HD3 -0.01 0.00 0.00 -0.04 3.22 3.18 1jexA9 GLU 69 H 0.03 0.12 -0.45 -0.55 8.60 7.75 1jexA9 GLU 69 HA -0.01 0.19 0.57 -0.75 4.29 4.29 1jexA9 GLU 69 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 1jexA9 GLU 69 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1jexA9 GLU 69 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 1jexA9 GLU 69 HG3 0.01 0.04 -0.17 -0.04 2.34 2.17 1jexA9 LEU 70 H 0.02 0.16 -0.90 -0.55 8.37 7.11 1jexA9 LEU 70 HA -0.01 0.13 0.60 -0.75 4.35 4.31 1jexA9 LEU 70 HB2 0.02 0.05 0.18 -0.04 1.64 1.84 1jexA9 LEU 70 HB3 -0.07 -0.05 0.04 -0.04 1.64 1.52 1jexA9 LEU 70 HG 0.06 -0.04 0.01 -0.04 1.64 1.64 1jexA9 LEU 70 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 1jexA9 LEU 70 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 1jexA9 SER 71 H 0.03 0.30 -0.09 -0.55 8.46 8.15 1jexA9 SER 71 HA 0.01 0.07 0.63 -0.75 4.49 4.44 1jexA9 SER 71 HB2 0.26 0.12 0.14 -0.04 3.95 4.43 1jexA9 SER 71 HB3 0.14 -0.13 0.07 -0.04 3.93 3.97 1jexA9 LYS 72 H -0.21 0.47 -0.20 -0.55 8.42 7.92 1jexA9 LYS 72 HA -0.10 0.18 0.48 -0.75 4.32 4.12 1jexA9 LYS 72 HB2 -0.14 0.11 0.05 -0.04 1.87 1.84 1jexA9 LYS 72 HB3 -0.12 -0.00 -0.03 -0.04 1.79 1.59 1jexA9 LYS 72 HG2 -0.07 0.02 0.00 -0.04 1.46 1.37 1jexA9 LYS 72 HG3 -0.06 0.07 -0.05 -0.04 1.46 1.38 1jexA9 LYS 72 HD2 -0.07 0.00 0.00 -0.04 1.69 1.58 1jexA9 LYS 72 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 1jexA9 LYS 72 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1jexA9 LYS 72 HE3 -0.04 0.00 0.00 -0.04 2.99 2.91 1jexA9 THR 73 H -0.33 0.04 0.09 -0.55 8.28 7.52 1jexA9 THR 73 HA -0.13 0.23 0.68 -0.75 4.39 4.42 1jexA9 THR 73 HB -0.30 -0.06 0.12 -0.04 4.32 4.04 1jexA9 THR 73 HG23 -0.06 0.02 -0.03 -0.04 1.22 1.10 1jexA9 TYR 74 H -0.40 -0.07 -0.06 -0.55 8.29 7.21 1jexA9 TYR 74 HA -0.07 0.08 0.36 -0.75 4.56 4.18 1jexA9 TYR 74 HB2 -0.08 -0.12 0.01 -0.04 3.06 2.83 1jexA9 TYR 74 HB3 -0.03 0.08 -0.12 -0.04 2.98 2.87 1jexA9 TYR 74 HD2 -0.10 0.03 -0.01 -0.04 7.15 7.02 1jexA9 TYR 74 HE2 0.00 0.06 -0.02 -0.04 6.85 6.85 1jexA9 ILE 75 H -0.08 0.13 -0.55 -0.55 8.25 7.20 1jexA9 ILE 75 HA -0.37 -0.20 0.39 -0.75 4.18 3.25 1jexA9 ILE 75 HB -0.22 0.19 -0.07 -0.04 1.89 1.75 1jexA9 ILE 75 HG12 -0.46 -0.07 0.13 -0.04 1.49 1.05 1jexA9 ILE 75 HG13 -0.38 0.07 0.09 -0.04 1.21 0.94 1jexA9 ILE 75 HG23 -0.28 -0.04 -0.19 -0.04 0.93 0.38 1jexA9 ILE 75 HD13 -1.64 -0.04 0.04 -0.04 0.88 -0.81 1jexA9 ILE 76 H -0.34 0.13 0.25 -0.55 8.25 7.73 1jexA9 ILE 76 HA -0.29 0.31 0.95 -0.75 4.18 4.39 1jexA9 ILE 76 HB -0.77 0.05 0.04 -0.04 1.89 1.17 1jexA9 ILE 76 HG12 -0.26 -0.09 -0.17 -0.04 1.49 0.93 1jexA9 ILE 76 HG13 -0.20 0.04 -0.51 -0.04 1.21 0.51 1jexA9 ILE 76 HG23 -0.71 0.05 -0.17 -0.04 0.93 0.06 1jexA9 ILE 76 HD13 -1.17 -0.02 -0.15 -0.04 0.88 -0.50 1jexA9 GLY 77 H -0.21 0.24 0.11 -0.55 8.43 8.02 1jexA9 GLY 77 HA2 -0.14 0.10 0.29 -0.51 4.01 3.76 1jexA9 GLY 77 HA3 -0.03 0.06 0.63 -0.51 4.01 4.16 1jexA9 GLU 78 H -0.04 0.30 0.03 -0.55 8.60 8.34 1jexA9 GLU 78 HA -0.03 -0.35 0.63 -0.75 4.29 3.78 1jexA9 GLU 78 HB2 -0.45 0.26 0.17 -0.04 2.09 2.02 1jexA9 GLU 78 HB3 -0.22 0.13 0.27 -0.04 1.99 2.13 1jexA9 GLU 78 HG2 -0.16 -0.17 -0.13 -0.04 2.34 1.84 1jexA9 GLU 78 HG3 0.09 -0.00 -0.03 -0.04 2.34 2.35 1jexA9 LEU 79 H 0.11 -0.04 0.07 -0.55 8.37 7.96 1jexA9 LEU 79 HA 0.23 0.09 0.49 -0.75 4.35 4.41 1jexA9 LEU 79 HB2 0.23 0.15 0.20 -0.04 1.64 2.18 1jexA9 LEU 79 HB3 0.22 -0.11 0.10 -0.04 1.64 1.81 1jexA9 LEU 79 HG 0.13 -0.01 -0.05 -0.04 1.64 1.66 1jexA9 LEU 79 HD13 0.08 0.03 -0.20 -0.04 0.93 0.80 1jexA9 LEU 79 HD23 0.13 -0.05 -0.16 -0.04 0.89 0.77 1jexA9 HIS 80 H 0.21 0.20 -0.32 -0.55 8.41 7.96 1jexA9 HIS 80 HA -0.14 0.19 0.29 -0.75 4.63 4.22 1jexA9 HIS 80 HB2 0.02 0.03 -0.13 -0.04 3.26 3.14 1jexA9 HIS 80 HB3 0.00 -0.23 0.03 -0.04 3.20 2.95 1jexA9 HIS 80 HD2 -0.13 0.10 0.06 -0.04 6.97 6.96 1jexA9 HIS 80 HE1 -0.05 0.08 0.03 -0.04 7.75 7.77 1jexA9 PRO 81 HA 0.05 0.19 0.57 -0.51 4.44 4.74 1jexA9 PRO 81 HB2 -0.22 0.05 0.01 -0.04 2.28 2.08 1jexA9 PRO 81 HB3 -0.03 0.13 0.11 -0.04 2.02 2.18 1jexA9 PRO 81 HG2 -0.58 0.03 0.09 -0.04 2.03 1.54 1jexA9 PRO 81 HG3 -0.68 0.13 0.09 -0.04 2.03 1.52 1jexA9 PRO 81 HD2 -1.72 0.01 0.24 -0.04 3.68 2.17 1jexA9 PRO 81 HD3 -1.01 0.23 0.20 -0.04 3.65 3.03 1jexA9 ASP 82 H -0.63 0.15 -0.05 -0.55 8.40 7.32 1jexA9 ASP 82 HA -0.07 0.20 0.49 -0.75 4.63 4.50 1jexA9 ASP 82 HB2 -0.07 -0.03 0.11 -0.04 2.71 2.68 1jexA9 ASP 82 HB3 0.15 0.04 -0.10 -0.04 2.70 2.76 1jexA9 ASP 83 H 0.13 0.03 -0.37 -0.55 8.40 7.64 1jexA9 ASP 83 HA 0.08 0.22 0.58 -0.75 4.63 4.75 1jexA9 ASP 83 HB2 0.15 0.08 0.03 -0.04 2.71 2.93 1jexA9 ASP 83 HB3 0.09 -0.03 0.10 -0.04 2.70 2.82 1jexA9 ARG 84 H 0.04 0.18 -0.49 -0.55 8.46 7.64 1jexA9 ARG 84 HA 0.08 0.04 0.41 -0.75 4.34 4.11 1jexA9 ARG 84 HB2 0.14 0.01 0.02 -0.04 1.90 2.03 1jexA9 ARG 84 HB3 0.10 0.03 0.21 -0.04 1.80 2.10 1jexA9 ARG 84 HG2 0.09 -0.08 -0.11 -0.04 1.67 1.53 1jexA9 ARG 84 HG3 0.28 -0.03 -0.03 -0.04 1.67 1.84 1jexA9 ARG 84 HD2 0.00 0.25 0.01 -0.04 3.22 3.44 1jexA9 ARG 84 HD3 0.01 -0.02 -0.67 -0.04 3.22 2.49 1jexA9 SER 85 H 0.01 0.24 -0.43 -0.55 8.46 7.74 1jexA9 SER 85 HA 0.01 0.15 0.61 -0.75 4.49 4.50 1jexA9 SER 85 HB2 -0.02 0.09 0.09 -0.04 3.95 4.06 1jexA9 SER 85 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.93 1jexA9 LYS 86 H 0.03 0.07 -0.62 -0.55 8.42 7.34 1jexA9 LYS 86 HA 0.02 0.21 0.73 -0.75 4.32 4.53 1jexA9 LYS 86 HB2 0.04 -0.05 0.15 -0.04 1.87 1.97 1jexA9 LYS 86 HB3 0.03 -0.01 0.09 -0.04 1.79 1.86 1jexA9 LYS 86 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1jexA9 LYS 86 HG3 0.02 0.06 -0.05 -0.04 1.46 1.46 1jexA9 LYS 86 HD2 0.04 0.05 -0.05 -0.04 1.69 1.68 1jexA9 LYS 86 HD3 0.04 -0.11 -0.01 -0.04 1.68 1.56 1jexA9 LYS 86 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1jexA9 LYS 86 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1jexA9 ILE 87 H 0.04 0.18 -0.37 -0.55 8.25 7.55 1jexA9 ILE 87 HA 0.03 0.08 0.43 -0.75 4.18 3.97 1jexA9 ILE 87 HB 0.05 0.16 0.10 -0.04 1.89 2.16 1jexA9 ILE 87 HG12 0.05 0.05 0.12 -0.04 1.49 1.67 1jexA9 ILE 87 HG13 0.06 0.10 0.07 -0.04 1.21 1.39 1jexA9 ILE 87 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1jexA9 ILE 87 HD13 0.08 -0.04 -0.04 -0.04 0.88 0.84 1jexA9 ALA 88 H 0.02 0.11 -1.06 -0.55 8.40 6.92 1jexA9 ALA 88 HA 0.02 0.05 0.19 -0.75 4.34 3.84 1jexA9 ALA 88 HB3 0.01 0.05 -0.01 -0.04 1.41 1.43