============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 7 0.900 52.851 27.485 -9.243 -99.200 -91.000 TRP 21 1.040 39.795 42.087 -4.082 -99.200 -91.000 TRP6 21 1.020 40.851 40.546 -2.629 -99.200 -91.000 TYR 22 0.840 43.975 37.704 -5.218 -99.200 -91.000 TRP 28 1.040 49.549 38.665 -7.096 -99.200 -91.000 TRP6 28 1.020 48.995 39.558 -9.216 -99.200 -91.000 PHE 41 1.000 50.486 33.310 -17.926 -99.200 -91.000 HIS 43 0.900 54.604 33.849 -11.163 -99.200 -91.000 HIS 57 0.900 40.389 28.262 -16.488 -99.200 -91.000 PHE 65 1.000 35.087 29.382 -3.317 -99.200 -91.000 HIS 74 0.900 39.490 27.404 4.848 -99.200 -91.000 PHE 77 1.000 46.745 34.152 1.443 -99.200 -91.000 PHE 98 1.000 36.088 43.627 6.412 -99.200 -91.000 PHE 106 1.000 44.807 25.773 20.447 -99.200 -91.000 TRP 108 1.040 43.737 37.652 18.070 -99.200 -91.000 TRP6 108 1.020 45.639 36.879 19.248 -99.200 -91.000 PHE 112 1.000 41.269 38.016 3.168 -99.200 -91.000 HIS 128 0.900 53.968 33.616 17.898 -99.200 -91.000 HIS 129 0.900 55.464 36.903 25.021 -99.200 -91.000 HIS 130 0.900 51.671 38.123 17.950 -99.200 -91.000 HIS 131 0.900 48.703 35.885 24.694 -99.200 -91.000 HIS 132 0.900 51.211 37.496 27.339 -99.200 -91.000 HIS 133 0.900 52.389 43.367 22.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rk0A1 SER 2 HA -0.00 -0.10 0.18 -0.75 4.49 3.81 2rk0A1 SER 2 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 2rk0A1 SER 2 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2rk0A1 LEU 3 H -0.00 0.03 0.10 -0.55 8.37 7.96 2rk0A1 LEU 3 HA -0.00 0.03 0.47 -0.75 4.35 4.10 2rk0A1 LEU 3 HB2 -0.00 0.00 0.12 -0.04 1.64 1.72 2rk0A1 LEU 3 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 2rk0A1 LEU 3 HG -0.01 -0.01 0.08 -0.04 1.64 1.67 2rk0A1 LEU 3 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 2rk0A1 LEU 3 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 2rk0A1 SER 4 H 0.00 0.10 0.17 -0.55 8.46 8.19 2rk0A1 SER 4 HA 0.01 0.23 0.92 -0.75 4.49 4.89 2rk0A1 SER 4 HB2 0.01 -0.03 0.16 -0.04 3.95 4.06 2rk0A1 SER 4 HB3 0.01 0.12 -0.09 -0.04 3.93 3.94 2rk0A1 GLY 5 H 0.00 0.07 0.03 -0.55 8.43 7.98 2rk0A1 GLY 5 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 2rk0A1 GLY 5 HA3 0.02 0.28 0.99 -0.51 4.01 4.79 2rk0A1 VAL 6 H 0.03 0.20 0.13 -0.55 8.24 8.05 2rk0A1 VAL 6 HA -0.02 0.11 0.83 -0.75 4.13 4.29 2rk0A1 VAL 6 HB 0.05 0.03 0.10 -0.04 2.12 2.26 2rk0A1 VAL 6 HG13 0.02 0.01 -0.23 -0.04 0.97 0.72 2rk0A1 VAL 6 HG23 0.01 0.00 -0.03 -0.04 0.95 0.90 2rk0A1 SER 7 H -0.05 0.14 0.19 -0.55 8.46 8.19 2rk0A1 SER 7 HA 0.05 0.13 0.54 -0.75 4.49 4.46 2rk0A1 SER 7 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2rk0A1 SER 7 HB3 -0.13 -0.03 0.15 -0.04 3.93 3.87 2rk0A1 HIS 8 H -0.17 0.15 0.12 -0.55 8.41 7.97 2rk0A1 HIS 8 HA 0.06 0.18 0.39 -0.75 4.63 4.50 2rk0A1 HIS 8 HB2 0.01 0.01 -0.06 -0.04 3.26 3.19 2rk0A1 HIS 8 HB3 0.00 0.24 0.01 -0.04 3.20 3.41 2rk0A1 HIS 8 HD2 -0.04 -0.05 -0.50 -0.04 6.97 6.32 2rk0A1 HIS 8 HE1 -0.07 0.01 -0.09 -0.04 7.75 7.56 2rk0A1 VAL 9 H 0.19 0.64 0.32 -0.55 8.24 8.84 2rk0A1 VAL 9 HA 0.02 0.17 1.02 -0.75 4.13 4.59 2rk0A1 VAL 9 HB 0.12 -0.00 0.12 -0.04 2.12 2.31 2rk0A1 VAL 9 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.79 2rk0A1 VAL 9 HG23 0.07 0.01 -0.13 -0.04 0.95 0.86 2rk0A1 SER 10 H 0.06 0.22 0.12 -0.55 8.46 8.32 2rk0A1 SER 10 HA 0.07 0.25 1.05 -0.75 4.49 5.11 2rk0A1 SER 10 HB2 0.13 -0.02 -0.05 -0.04 3.95 3.97 2rk0A1 SER 10 HB3 0.06 -0.01 0.10 -0.04 3.93 4.04 2rk0A1 LEU 11 H -0.01 0.76 0.35 -0.55 8.37 8.92 2rk0A1 LEU 11 HA 0.02 0.15 0.92 -0.75 4.35 4.68 2rk0A1 LEU 11 HB2 -0.12 -0.05 0.04 -0.04 1.64 1.47 2rk0A1 LEU 11 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.54 2rk0A1 LEU 11 HG -0.04 0.04 -0.21 -0.04 1.64 1.39 2rk0A1 LEU 11 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.71 2rk0A1 LEU 11 HD23 0.00 0.03 -0.17 -0.04 0.89 0.71 2rk0A1 THR 12 H 0.04 0.18 0.17 -0.55 8.28 8.13 2rk0A1 THR 12 HA 0.13 0.30 0.88 -0.75 4.39 4.94 2rk0A1 THR 12 HB 0.06 -0.01 0.17 -0.04 4.32 4.49 2rk0A1 THR 12 HG23 0.12 -0.01 -0.11 -0.04 1.22 1.18 2rk0A1 VAL 13 H 0.07 0.74 0.30 -0.55 8.24 8.80 2rk0A1 VAL 13 HA 0.01 0.18 0.88 -0.75 4.13 4.44 2rk0A1 VAL 13 HB -0.01 -0.08 -0.10 -0.04 2.12 1.88 2rk0A1 VAL 13 HG13 -0.05 0.01 -0.30 -0.04 0.97 0.59 2rk0A1 VAL 13 HG23 -0.00 -0.00 -0.35 -0.04 0.95 0.55 2rk0A1 ARG 14 H 0.01 0.16 0.11 -0.55 8.46 8.18 2rk0A1 ARG 14 HA 0.03 0.08 0.49 -0.75 4.34 4.19 2rk0A1 ARG 14 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 2rk0A1 ARG 14 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 2rk0A1 ARG 14 HG2 0.02 -0.02 -0.14 -0.04 1.67 1.48 2rk0A1 ARG 14 HG3 0.02 -0.00 0.11 -0.04 1.67 1.75 2rk0A1 ARG 14 HD2 0.01 0.02 0.05 -0.04 3.22 3.26 2rk0A1 ARG 14 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 2rk0A1 ASP 15 H 0.01 0.09 -0.11 -0.55 8.40 7.84 2rk0A1 ASP 15 HA 0.02 0.25 0.89 -0.75 4.63 5.04 2rk0A1 ASP 15 HB2 0.02 0.15 -0.10 -0.04 2.71 2.74 2rk0A1 ASP 15 HB3 0.02 -0.05 0.12 -0.04 2.70 2.75 2rk0A1 LEU 16 H 0.02 0.29 -0.01 -0.55 8.37 8.12 2rk0A1 LEU 16 HA 0.01 0.04 0.21 -0.75 4.35 3.86 2rk0A1 LEU 16 HB2 0.01 0.06 0.00 -0.04 1.64 1.67 2rk0A1 LEU 16 HB3 0.02 -0.00 0.06 -0.04 1.64 1.67 2rk0A1 LEU 16 HG 0.04 0.01 -0.34 -0.04 1.64 1.30 2rk0A1 LEU 16 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.76 2rk0A1 LEU 16 HD23 -0.01 0.03 -0.27 -0.04 0.89 0.60 2rk0A1 ASP 17 H 0.03 0.15 -0.11 -0.55 8.40 7.92 2rk0A1 ASP 17 HA 0.07 0.09 0.36 -0.75 4.63 4.40 2rk0A1 ASP 17 HB2 0.04 -0.01 0.03 -0.04 2.71 2.72 2rk0A1 ASP 17 HB3 0.05 0.08 -0.02 -0.04 2.70 2.77 2rk0A1 ILE 18 H 0.05 0.08 -0.30 -0.55 8.25 7.52 2rk0A1 ILE 18 HA 0.08 0.11 0.40 -0.75 4.18 4.02 2rk0A1 ILE 18 HB 0.04 0.03 0.10 -0.04 1.89 2.02 2rk0A1 ILE 18 HG12 0.05 0.06 0.01 -0.04 1.49 1.57 2rk0A1 ILE 18 HG13 0.04 -0.10 0.01 -0.04 1.21 1.12 2rk0A1 ILE 18 HG23 0.06 0.01 -0.09 -0.04 0.93 0.88 2rk0A1 ILE 18 HD13 0.03 0.02 0.01 -0.04 0.88 0.90 2rk0A1 SER 19 H 0.05 0.47 -0.18 -0.55 8.46 8.25 2rk0A1 SER 19 HA 0.17 -0.01 0.45 -0.75 4.49 4.35 2rk0A1 SER 19 HB2 -0.01 0.13 0.06 -0.04 3.95 4.08 2rk0A1 SER 19 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 2rk0A1 CYS 20 H 0.05 0.58 -0.09 -0.55 8.50 8.49 2rk0A1 CYS 20 HA -0.24 0.01 0.35 -0.75 4.58 3.94 2rk0A1 CYS 20 HB2 0.15 0.10 0.13 -0.04 2.97 3.31 2rk0A1 CYS 20 HB3 0.37 0.00 -0.05 -0.04 2.97 3.25 2rk0A1 ARG 21 H 0.14 0.48 -0.18 -0.55 8.46 8.35 2rk0A1 ARG 21 HA 0.14 0.04 0.44 -0.75 4.34 4.22 2rk0A1 ARG 21 HB2 0.12 0.11 0.16 -0.04 1.90 2.25 2rk0A1 ARG 21 HB3 0.08 0.01 0.01 -0.04 1.80 1.86 2rk0A1 ARG 21 HG2 0.08 -0.02 0.03 -0.04 1.67 1.72 2rk0A1 ARG 21 HG3 0.09 0.05 0.06 -0.04 1.67 1.83 2rk0A1 ARG 21 HD2 0.06 0.02 0.00 -0.04 3.22 3.26 2rk0A1 ARG 21 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 2rk0A1 TRP 22 H 0.29 0.39 -0.18 -0.55 7.97 7.92 2rk0A1 TRP 22 HA -0.03 0.09 0.41 -0.75 4.62 4.33 2rk0A1 TRP 22 HB2 -0.02 0.11 0.17 -0.04 3.23 3.45 2rk0A1 TRP 22 HB3 -0.06 -0.02 0.20 -0.04 3.23 3.31 2rk0A1 TRP 22 HD1 -0.03 0.08 0.02 -0.04 7.22 7.25 2rk0A1 TRP 22 HE1 -0.02 0.11 -0.02 -0.04 10.20 10.22 2rk0A1 TRP 22 HE3 -1.20 0.05 -0.30 -0.04 7.59 6.10 2rk0A1 TRP 22 HZ2 0.07 0.19 0.00 -0.04 7.44 7.65 2rk0A1 TRP 22 HZ3 -0.70 0.02 -0.12 -0.04 7.13 6.30 2rk0A1 TRP 22 HH2 0.33 0.05 -0.22 -0.04 7.19 7.31 2rk0A1 TYR 23 H 0.41 0.72 -0.00 -0.55 8.29 8.87 2rk0A1 TYR 23 HA 0.13 -0.01 0.43 -0.75 4.56 4.36 2rk0A1 TYR 23 HB2 -0.49 0.12 0.08 -0.04 3.06 2.73 2rk0A1 TYR 23 HB3 -0.24 -0.03 -0.07 -0.04 2.98 2.60 2rk0A1 TYR 23 HD2 0.00 0.16 0.01 -0.04 7.15 7.28 2rk0A1 TYR 23 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.73 2rk0A1 THR 24 H 0.27 0.52 -0.25 -0.55 8.28 8.27 2rk0A1 THR 24 HA 0.32 0.21 0.42 -0.75 4.39 4.59 2rk0A1 THR 24 HB 0.16 0.02 0.18 -0.04 4.32 4.63 2rk0A1 THR 24 HG23 0.08 0.01 -0.07 -0.04 1.22 1.20 2rk0A1 GLU 25 H -0.04 0.57 -0.07 -0.55 8.60 8.52 2rk0A1 GLU 25 HA -0.09 0.03 0.42 -0.75 4.29 3.90 2rk0A1 GLU 25 HB2 -0.08 -0.01 0.14 -0.04 2.09 2.09 2rk0A1 GLU 25 HB3 -0.27 0.05 0.16 -0.04 1.99 1.89 2rk0A1 GLU 25 HG2 -0.23 0.02 -0.19 -0.04 2.34 1.91 2rk0A1 GLU 25 HG3 -0.12 -0.04 0.04 -0.04 2.34 2.18 2rk0A1 ILE 26 H -0.50 0.54 -0.06 -0.55 8.25 7.68 2rk0A1 ILE 26 HA -0.44 0.13 0.64 -0.75 4.18 3.75 2rk0A1 ILE 26 HB -1.28 -0.04 0.08 -0.04 1.89 0.61 2rk0A1 ILE 26 HG12 -1.47 0.16 0.10 -0.04 1.49 0.23 2rk0A1 ILE 26 HG13 -2.62 -0.08 -0.03 -0.04 1.21 -1.56 2rk0A1 ILE 26 HG23 -0.63 -0.02 -0.17 -0.04 0.93 0.07 2rk0A1 ILE 26 HD13 -0.56 -0.00 -0.20 -0.04 0.88 0.08 2rk0A1 LEU 27 H -0.19 0.43 0.08 -0.55 8.37 8.14 2rk0A1 LEU 27 HA -0.13 0.22 0.92 -0.75 4.35 4.60 2rk0A1 LEU 27 HB2 0.12 -0.01 0.07 -0.04 1.64 1.78 2rk0A1 LEU 27 HB3 -0.05 -0.01 0.14 -0.04 1.64 1.67 2rk0A1 LEU 27 HG -0.12 -0.06 -0.14 -0.04 1.64 1.27 2rk0A1 LEU 27 HD13 0.22 -0.02 -0.06 -0.04 0.93 1.02 2rk0A1 LEU 27 HD23 -0.03 0.04 -0.14 -0.04 0.89 0.72 2rk0A1 ASP 28 H -0.04 0.30 -0.27 -0.55 8.40 7.85 2rk0A1 ASP 28 HA 0.02 0.22 0.37 -0.75 4.63 4.48 2rk0A1 ASP 28 HB2 -0.02 0.15 -0.04 -0.04 2.71 2.76 2rk0A1 ASP 28 HB3 -0.02 -0.09 0.22 -0.04 2.70 2.78 2rk0A1 TRP 29 H 0.30 0.26 -0.33 -0.55 7.97 7.65 2rk0A1 TRP 29 HA 0.03 0.13 0.29 -0.75 4.62 4.31 2rk0A1 TRP 29 HB2 0.19 -0.00 -0.17 -0.04 3.23 3.21 2rk0A1 TRP 29 HB3 0.15 -0.11 -0.52 -0.04 3.23 2.71 2rk0A1 TRP 29 HD1 0.06 0.04 -0.30 -0.04 7.22 6.98 2rk0A1 TRP 29 HE1 0.04 0.33 0.04 -0.04 10.20 10.58 2rk0A1 TRP 29 HE3 0.10 0.06 -0.21 -0.04 7.59 7.50 2rk0A1 TRP 29 HZ2 0.06 0.12 -0.26 -0.04 7.44 7.32 2rk0A1 TRP 29 HZ3 0.06 -0.02 -0.07 -0.04 7.13 7.05 2rk0A1 TRP 29 HH2 0.04 -0.07 -0.18 -0.04 7.19 6.94 2rk0A1 LYS 30 H -0.46 0.58 0.28 -0.55 8.42 8.27 2rk0A1 LYS 30 HA -0.28 0.15 0.97 -0.75 4.32 4.40 2rk0A1 LYS 30 HB2 -0.15 0.10 -0.01 -0.04 1.87 1.77 2rk0A1 LYS 30 HB3 -0.26 -0.02 0.18 -0.04 1.79 1.65 2rk0A1 LYS 30 HG2 -0.27 0.08 -0.38 -0.04 1.46 0.84 2rk0A1 LYS 30 HG3 -0.17 -0.02 -0.00 -0.04 1.46 1.23 2rk0A1 LYS 30 HD2 -0.11 0.00 -0.02 -0.04 1.69 1.52 2rk0A1 LYS 30 HD3 -0.15 -0.04 -0.04 -0.04 1.68 1.41 2rk0A1 LYS 30 HE2 -0.14 0.06 -0.05 -0.04 2.99 2.82 2rk0A1 LYS 30 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.82 2rk0A1 GLU 31 H -0.52 0.17 0.06 -0.55 8.60 7.75 2rk0A1 GLU 31 HA -1.10 0.04 0.40 -0.75 4.29 2.88 2rk0A1 GLU 31 HB2 -0.32 -0.00 0.01 -0.04 2.09 1.73 2rk0A1 GLU 31 HB3 -0.19 0.03 0.06 -0.04 1.99 1.85 2rk0A1 GLU 31 HG2 -0.11 -0.02 -0.29 -0.04 2.34 1.88 2rk0A1 GLU 31 HG3 0.03 -0.04 -0.15 -0.04 2.34 2.14 2rk0A1 LEU 32 H -0.38 0.79 0.58 -0.55 8.37 8.82 2rk0A1 LEU 32 HA -0.20 0.18 0.92 -0.75 4.35 4.49 2rk0A1 LEU 32 HB2 -0.41 0.04 0.09 -0.04 1.64 1.31 2rk0A1 LEU 32 HB3 -0.20 -0.04 0.06 -0.04 1.64 1.42 2rk0A1 LEU 32 HG -0.42 0.02 -0.00 -0.04 1.64 1.19 2rk0A1 LEU 32 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.55 2rk0A1 LEU 32 HD23 -0.20 0.02 -0.11 -0.04 0.89 0.55 2rk0A1 VAL 33 H -0.07 0.28 0.25 -0.55 8.24 8.16 2rk0A1 VAL 33 HA -0.02 0.08 0.45 -0.75 4.13 3.88 2rk0A1 VAL 33 HB 0.01 0.24 0.01 -0.04 2.12 2.34 2rk0A1 VAL 33 HG13 0.17 -0.04 -0.12 -0.04 0.97 0.94 2rk0A1 VAL 33 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.88 2rk0A1 ARG 34 H -0.05 0.28 0.22 -0.55 8.46 8.36 2rk0A1 ARG 34 HA -0.21 0.12 1.12 -0.75 4.34 4.62 2rk0A1 ARG 34 HB2 -0.13 0.18 0.24 -0.04 1.90 2.14 2rk0A1 ARG 34 HB3 0.01 -0.10 0.05 -0.04 1.80 1.72 2rk0A1 ARG 34 HG2 -0.04 -0.03 0.07 -0.04 1.67 1.63 2rk0A1 ARG 34 HG3 -0.11 0.03 -0.04 -0.04 1.67 1.51 2rk0A1 ARG 34 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.13 2rk0A1 ARG 34 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.09 2rk0A1 GLY 35 H -1.54 0.43 0.27 -0.55 8.43 7.04 2rk0A1 GLY 35 HA2 -0.31 0.20 0.80 -0.51 4.01 4.19 2rk0A1 GLY 35 HA3 -0.58 0.02 0.32 -0.51 4.01 3.27 2rk0A1 ARG 36 H -0.05 0.26 0.22 -0.55 8.46 8.34 2rk0A1 ARG 36 HA -0.03 0.15 1.11 -0.75 4.34 4.82 2rk0A1 ARG 36 HB2 -0.04 -0.03 -0.01 -0.04 1.90 1.78 2rk0A1 ARG 36 HB3 -0.00 -0.03 0.15 -0.04 1.80 1.88 2rk0A1 ARG 36 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 2rk0A1 ARG 36 HG3 0.03 0.26 -0.07 -0.04 1.67 1.85 2rk0A1 ARG 36 HD2 0.00 0.16 0.21 -0.04 3.22 3.55 2rk0A1 ARG 36 HD3 -0.01 -0.10 0.02 -0.04 3.22 3.09 2rk0A1 GLY 37 H 0.09 0.91 0.29 -0.55 8.43 9.18 2rk0A1 GLY 37 HA2 0.11 0.22 0.84 -0.51 4.01 4.67 2rk0A1 GLY 37 HA3 0.10 -0.09 0.31 -0.51 4.01 3.82 2rk0A1 ASP 38 H 0.03 0.11 0.14 -0.55 8.40 8.13 2rk0A1 ASP 38 HA 0.03 0.15 0.46 -0.75 4.63 4.51 2rk0A1 ASP 38 HB2 0.02 0.04 0.13 -0.04 2.71 2.87 2rk0A1 ASP 38 HB3 0.02 -0.10 0.19 -0.04 2.70 2.76 2rk0A1 THR 39 H 0.02 0.03 0.01 -0.55 8.28 7.80 2rk0A1 THR 39 HA 0.02 0.33 0.94 -0.75 4.39 4.93 2rk0A1 THR 39 HB 0.06 -0.07 0.22 -0.04 4.32 4.49 2rk0A1 THR 39 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 2rk0A1 THR 40 H 0.01 0.10 -0.25 -0.55 8.28 7.59 2rk0A1 THR 40 HA -0.06 0.28 1.09 -0.75 4.39 4.95 2rk0A1 THR 40 HB -0.16 0.12 -0.04 -0.04 4.32 4.20 2rk0A1 THR 40 HG23 -0.49 -0.04 -0.29 -0.04 1.22 0.36 2rk0A1 SER 41 H -0.03 0.62 0.41 -0.55 8.46 8.92 2rk0A1 SER 41 HA -0.04 0.24 1.01 -0.75 4.49 4.95 2rk0A1 SER 41 HB2 -0.01 -0.12 0.17 -0.04 3.95 3.96 2rk0A1 SER 41 HB3 -0.05 0.06 0.12 -0.04 3.93 4.02 2rk0A1 PHE 42 H -0.35 0.63 0.30 -0.55 8.34 8.37 2rk0A1 PHE 42 HA 0.01 0.33 1.08 -0.75 4.62 5.28 2rk0A1 PHE 42 HB2 0.02 0.06 0.01 -0.04 3.15 3.20 2rk0A1 PHE 42 HB3 -0.02 -0.06 -0.29 -0.04 3.06 2.65 2rk0A1 PHE 42 HD2 0.03 -0.01 -0.41 -0.04 7.28 6.85 2rk0A1 PHE 42 HE2 0.03 0.11 -0.27 -0.04 7.38 7.21 2rk0A1 PHE 42 HZ 0.02 0.07 -0.18 -0.04 7.32 7.19 2rk0A1 ALA 43 H 0.32 0.56 0.30 -0.55 8.40 9.03 2rk0A1 ALA 43 HA 0.18 0.17 0.93 -0.75 4.34 4.87 2rk0A1 ALA 43 HB3 0.31 -0.00 0.01 -0.04 1.41 1.69 2rk0A1 HIS 44 H 0.39 0.81 0.38 -0.55 8.41 9.44 2rk0A1 HIS 44 HA 0.28 0.15 1.02 -0.75 4.63 5.32 2rk0A1 HIS 44 HB2 0.10 -0.05 0.03 -0.04 3.26 3.30 2rk0A1 HIS 44 HB3 0.13 0.03 0.20 -0.04 3.20 3.52 2rk0A1 HIS 44 HD2 0.09 0.09 0.00 -0.04 6.97 7.12 2rk0A1 HIS 44 HE1 -0.05 0.02 -0.08 -0.04 7.75 7.60 2rk0A1 GLY 45 H 0.60 0.64 0.36 -0.55 8.43 9.49 2rk0A1 GLY 45 HA2 -0.67 0.15 0.99 -0.51 4.01 3.97 2rk0A1 GLY 45 HA3 -1.73 -0.04 0.12 -0.51 4.01 1.85 2rk0A1 VAL 46 H -0.54 0.52 0.34 -0.55 8.24 8.01 2rk0A1 VAL 46 HA 0.06 0.22 1.08 -0.75 4.13 4.74 2rk0A1 VAL 46 HB -0.13 -0.02 0.02 -0.04 2.12 1.95 2rk0A1 VAL 46 HG13 0.02 0.09 -0.25 -0.04 0.97 0.79 2rk0A1 VAL 46 HG23 -0.11 -0.02 -0.18 -0.04 0.95 0.59 2rk0A1 LEU 47 H 0.10 0.67 0.18 -0.55 8.37 8.77 2rk0A1 LEU 47 HA 0.08 0.23 0.74 -0.75 4.35 4.65 2rk0A1 LEU 47 HB2 0.05 -0.10 0.05 -0.04 1.64 1.61 2rk0A1 LEU 47 HB3 0.00 0.15 0.12 -0.04 1.64 1.88 2rk0A1 LEU 47 HG 0.26 -0.01 -0.08 -0.04 1.64 1.77 2rk0A1 LEU 47 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 2rk0A1 LEU 47 HD23 0.30 -0.00 -0.12 -0.04 0.89 1.02 2rk0A1 PRO 48 HA -0.01 0.01 0.50 -0.51 4.44 4.43 2rk0A1 PRO 48 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.30 2rk0A1 PRO 48 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.07 2rk0A1 PRO 48 HG2 -0.03 0.04 0.08 -0.04 2.03 2.09 2rk0A1 PRO 48 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 2rk0A1 PRO 48 HD2 -0.01 0.14 0.24 -0.04 3.68 4.01 2rk0A1 PRO 48 HD3 0.02 0.34 0.13 -0.04 3.65 4.10 2rk0A1 GLY 49 H 0.01 0.13 0.18 -0.55 8.43 8.20 2rk0A1 GLY 49 HA2 0.02 -0.01 0.38 -0.51 4.01 3.90 2rk0A1 GLY 49 HA3 0.03 0.18 0.76 -0.51 4.01 4.47 2rk0A1 GLY 50 H 0.02 0.56 -0.26 -0.55 8.43 8.21 2rk0A1 GLY 50 HA2 0.03 -0.01 0.30 -0.51 4.01 3.81 2rk0A1 GLY 50 HA3 0.04 0.17 0.75 -0.51 4.01 4.46 2rk0A1 LEU 51 H 0.08 0.14 -0.22 -0.55 8.37 7.82 2rk0A1 LEU 51 HA 0.12 0.11 0.44 -0.75 4.35 4.26 2rk0A1 LEU 51 HB2 0.15 0.03 0.04 -0.04 1.64 1.82 2rk0A1 LEU 51 HB3 0.13 -0.03 0.06 -0.04 1.64 1.77 2rk0A1 LEU 51 HG 0.22 0.01 -0.46 -0.04 1.64 1.37 2rk0A1 LEU 51 HD13 0.15 -0.03 -0.04 -0.04 0.93 0.97 2rk0A1 LEU 51 HD23 0.36 -0.01 -0.08 -0.04 0.89 1.11 2rk0A1 SER 52 H 0.16 0.24 0.26 -0.55 8.46 8.58 2rk0A1 SER 52 HA 0.22 0.20 0.93 -0.75 4.49 5.09 2rk0A1 SER 52 HB2 0.20 0.22 0.35 -0.04 3.95 4.67 2rk0A1 SER 52 HB3 0.19 -0.11 0.01 -0.04 3.93 3.98 2rk0A1 ILE 53 H 0.42 0.68 0.33 -0.55 8.25 9.14 2rk0A1 ILE 53 HA 0.20 0.21 1.08 -0.75 4.18 4.92 2rk0A1 ILE 53 HB 0.37 -0.03 0.01 -0.04 1.89 2.20 2rk0A1 ILE 53 HG12 0.21 0.02 -0.09 -0.04 1.49 1.59 2rk0A1 ILE 53 HG13 0.27 0.01 -0.52 -0.04 1.21 0.92 2rk0A1 ILE 53 HG23 -0.18 -0.02 -0.23 -0.04 0.93 0.47 2rk0A1 ILE 53 HD13 0.26 -0.01 -0.12 -0.04 0.88 0.97 2rk0A1 VAL 54 H 0.12 0.68 0.34 -0.55 8.24 8.82 2rk0A1 VAL 54 HA 0.28 0.24 1.11 -0.75 4.13 5.00 2rk0A1 VAL 54 HB 0.02 -0.08 0.07 -0.04 2.12 2.10 2rk0A1 VAL 54 HG13 0.04 0.00 -0.23 -0.04 0.97 0.74 2rk0A1 VAL 54 HG23 -0.27 0.00 -0.16 -0.04 0.95 0.48 2rk0A1 LEU 55 H 0.17 0.69 0.37 -0.55 8.37 9.05 2rk0A1 LEU 55 HA -0.10 0.14 0.81 -0.75 4.35 4.46 2rk0A1 LEU 55 HB2 -0.04 -0.04 0.14 -0.04 1.64 1.66 2rk0A1 LEU 55 HB3 -0.14 -0.06 -0.02 -0.04 1.64 1.38 2rk0A1 LEU 55 HG -0.53 0.11 -0.09 -0.04 1.64 1.08 2rk0A1 LEU 55 HD13 -0.78 -0.02 -0.22 -0.04 0.93 -0.13 2rk0A1 LEU 55 HD23 -0.74 0.00 -0.18 -0.04 0.89 -0.07 2rk0A1 ARG 56 H 0.01 0.63 0.34 -0.55 8.46 8.88 2rk0A1 ARG 56 HA 0.06 0.28 1.15 -0.75 4.34 5.08 2rk0A1 ARG 56 HB2 0.04 -0.02 -0.32 -0.04 1.90 1.55 2rk0A1 ARG 56 HB3 0.04 -0.00 -0.02 -0.04 1.80 1.77 2rk0A1 ARG 56 HG2 -0.36 -0.05 -0.30 -0.04 1.67 0.92 2rk0A1 ARG 56 HG3 -0.02 0.06 -0.13 -0.04 1.67 1.54 2rk0A1 ARG 56 HD2 -0.01 0.01 -0.17 -0.04 3.22 3.01 2rk0A1 ARG 56 HD3 -0.13 -0.06 -0.17 -0.04 3.22 2.83 2rk0A1 GLU 57 H -0.00 0.71 0.35 -0.55 8.60 9.11 2rk0A1 GLU 57 HA 0.06 0.36 1.02 -0.75 4.29 4.97 2rk0A1 GLU 57 HB2 0.02 -0.18 -0.02 -0.04 2.09 1.86 2rk0A1 GLU 57 HB3 0.01 -0.06 0.17 -0.04 1.99 2.06 2rk0A1 GLU 57 HG2 0.04 0.10 -0.17 -0.04 2.34 2.27 2rk0A1 GLU 57 HG3 0.04 0.22 -0.10 -0.04 2.34 2.46 2rk0A1 HIS 58 H 0.20 0.20 0.18 -0.55 8.41 8.45 2rk0A1 HIS 58 HA 0.03 0.19 0.83 -0.75 4.63 4.93 2rk0A1 HIS 58 HB2 0.02 -0.05 0.13 -0.04 3.26 3.32 2rk0A1 HIS 58 HB3 0.02 -0.01 -0.01 -0.04 3.20 3.15 2rk0A1 HIS 58 HD2 0.02 0.01 -0.06 -0.04 6.97 6.89 2rk0A1 HIS 58 HE1 0.02 0.02 -0.11 -0.04 7.75 7.64 2rk0A1 ASP 59 H 0.05 0.78 0.38 -0.55 8.40 9.06 2rk0A1 ASP 59 HA 0.04 0.05 0.37 -0.75 4.63 4.33 2rk0A1 ASP 59 HB2 0.04 -0.04 0.12 -0.04 2.71 2.80 2rk0A1 ASP 59 HB3 0.03 0.01 0.07 -0.04 2.70 2.77 2rk0A1 GLY 60 H 0.09 0.02 -0.25 -0.55 8.43 7.74 2rk0A1 GLY 60 HA2 0.03 0.23 0.75 -0.51 4.01 4.51 2rk0A1 GLY 60 HA3 0.04 -0.04 0.33 -0.51 4.01 3.82 2rk0A1 GLY 61 H 0.08 0.60 -0.42 -0.55 8.43 8.13 2rk0A1 GLY 61 HA2 0.01 0.14 0.84 -0.51 4.01 4.48 2rk0A1 GLY 61 HA3 0.06 -0.07 0.37 -0.51 4.01 3.86 2rk0A1 GLY 62 H 0.02 0.09 0.14 -0.55 8.43 8.14 2rk0A1 GLY 62 HA2 0.02 -0.02 0.36 -0.51 4.01 3.86 2rk0A1 GLY 62 HA3 0.02 0.17 0.52 -0.51 4.01 4.21 2rk0A1 THR 63 H 0.00 -0.05 -0.23 -0.55 8.28 7.46 2rk0A1 THR 63 HA 0.00 0.23 0.88 -0.75 4.39 4.75 2rk0A1 THR 63 HB -0.00 -0.01 0.01 -0.04 4.32 4.28 2rk0A1 THR 63 HG23 0.00 0.04 -0.14 -0.04 1.22 1.09 2rk0A1 ASP 64 H -0.01 -0.10 0.08 -0.55 8.40 7.83 2rk0A1 ASP 64 HA -0.01 0.19 0.77 -0.75 4.63 4.83 2rk0A1 ASP 64 HB2 -0.02 -0.08 0.05 -0.04 2.71 2.61 2rk0A1 ASP 64 HB3 -0.03 0.11 0.06 -0.04 2.70 2.81 2rk0A1 LEU 65 H -0.02 0.15 0.11 -0.55 8.37 8.07 2rk0A1 LEU 65 HA 0.03 0.15 0.83 -0.75 4.35 4.61 2rk0A1 LEU 65 HB2 -0.01 0.01 -0.03 -0.04 1.64 1.58 2rk0A1 LEU 65 HB3 0.03 0.05 0.09 -0.04 1.64 1.76 2rk0A1 LEU 65 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 2rk0A1 LEU 65 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2rk0A1 LEU 65 HD23 0.01 0.02 -0.15 -0.04 0.89 0.74 2rk0A1 PHE 66 H 0.15 0.19 0.14 -0.55 8.34 8.27 2rk0A1 PHE 66 HA -0.03 0.01 0.43 -0.75 4.62 4.27 2rk0A1 PHE 66 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 2rk0A1 PHE 66 HB3 -0.04 0.09 0.09 -0.04 3.06 3.15 2rk0A1 PHE 66 HD2 -0.03 0.03 -0.04 -0.04 7.28 7.19 2rk0A1 PHE 66 HE2 -0.03 0.04 0.02 -0.04 7.38 7.37 2rk0A1 PHE 66 HZ -0.01 0.33 -0.01 -0.04 7.32 7.59 2rk0A1 ASP 67 H -0.66 0.20 0.11 -0.55 8.40 7.51 2rk0A1 ASP 67 HA -0.35 0.13 0.78 -0.75 4.63 4.43 2rk0A1 ASP 67 HB2 -0.15 0.11 -0.20 -0.04 2.71 2.43 2rk0A1 ASP 67 HB3 -0.20 0.01 0.16 -0.04 2.70 2.63 2rk0A1 GLU 68 H -0.50 0.19 0.09 -0.55 8.60 7.84 2rk0A1 GLU 68 HA -0.36 0.26 0.42 -0.75 4.29 3.85 2rk0A1 GLU 68 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 2rk0A1 GLU 68 HB3 0.04 0.12 0.22 -0.04 1.99 2.33 2rk0A1 GLU 68 HG2 -0.08 -0.06 -0.03 -0.04 2.34 2.13 2rk0A1 GLU 68 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2rk0A1 THR 69 H -0.16 -0.01 -0.52 -0.55 8.28 7.04 2rk0A1 THR 69 HA -0.07 0.13 0.56 -0.75 4.39 4.26 2rk0A1 THR 69 HB -0.05 0.00 0.10 -0.04 4.32 4.33 2rk0A1 THR 69 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.09 2rk0A1 ARG 70 H -0.16 0.53 -0.23 -0.55 8.46 8.05 2rk0A1 ARG 70 HA -0.07 0.10 0.74 -0.75 4.34 4.36 2rk0A1 ARG 70 HB2 -0.14 0.09 0.10 -0.04 1.90 1.91 2rk0A1 ARG 70 HB3 -0.08 0.00 0.05 -0.04 1.80 1.73 2rk0A1 ARG 70 HG2 -0.11 -0.13 -0.08 -0.04 1.67 1.31 2rk0A1 ARG 70 HG3 -0.11 -0.03 0.04 -0.04 1.67 1.53 2rk0A1 ARG 70 HD2 -0.06 -0.03 0.02 -0.04 3.22 3.11 2rk0A1 ARG 70 HD3 -0.06 0.08 0.01 -0.04 3.22 3.21 2rk0A1 PRO 71 HA -0.04 0.04 0.34 -0.51 4.44 4.27 2rk0A1 PRO 71 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.23 2rk0A1 PRO 71 HB3 -0.03 0.00 0.08 -0.04 2.02 2.04 2rk0A1 PRO 71 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 2rk0A1 PRO 71 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 2rk0A1 PRO 71 HD2 -0.05 0.05 0.18 -0.04 3.68 3.82 2rk0A1 PRO 71 HD3 -0.05 0.16 0.25 -0.04 3.65 3.97 2rk0A1 GLY 72 H -0.03 0.21 0.18 -0.55 8.43 8.24 2rk0A1 GLY 72 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 2rk0A1 GLY 72 HA3 -0.01 0.16 0.87 -0.51 4.01 4.52 2rk0A1 LEU 73 H 0.06 0.11 0.10 -0.55 8.37 8.09 2rk0A1 LEU 73 HA 0.01 0.08 0.65 -0.75 4.35 4.33 2rk0A1 LEU 73 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 2rk0A1 LEU 73 HB3 0.20 -0.01 0.07 -0.04 1.64 1.86 2rk0A1 LEU 73 HG 0.08 0.04 -0.51 -0.04 1.64 1.21 2rk0A1 LEU 73 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.65 2rk0A1 LEU 73 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 2rk0A1 ASP 74 H -0.03 0.09 0.22 -0.55 8.40 8.14 2rk0A1 ASP 74 HA 0.08 0.16 0.70 -0.75 4.63 4.82 2rk0A1 ASP 74 HB2 -0.02 0.06 0.11 -0.04 2.71 2.83 2rk0A1 ASP 74 HB3 -0.11 -0.06 0.21 -0.04 2.70 2.69 2rk0A1 HIS 75 H -0.18 0.18 0.20 -0.55 8.41 8.06 2rk0A1 HIS 75 HA -0.05 0.20 0.39 -0.75 4.63 4.42 2rk0A1 HIS 75 HB2 -0.09 0.05 -0.15 -0.04 3.26 3.03 2rk0A1 HIS 75 HB3 0.00 0.15 -0.08 -0.04 3.20 3.23 2rk0A1 HIS 75 HD2 -0.09 -0.02 -0.60 -0.04 6.97 6.21 2rk0A1 HIS 75 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.61 2rk0A1 LEU 76 H -0.08 0.61 0.30 -0.55 8.37 8.65 2rk0A1 LEU 76 HA -0.17 0.13 0.93 -0.75 4.35 4.49 2rk0A1 LEU 76 HB2 -0.13 -0.03 -0.03 -0.04 1.64 1.40 2rk0A1 LEU 76 HB3 -0.25 0.01 0.14 -0.04 1.64 1.50 2rk0A1 LEU 76 HG -0.83 0.02 -0.27 -0.04 1.64 0.52 2rk0A1 LEU 76 HD13 -0.12 -0.01 -0.00 -0.04 0.93 0.75 2rk0A1 LEU 76 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 2rk0A1 SER 77 H -0.15 0.20 0.11 -0.55 8.46 8.07 2rk0A1 SER 77 HA -0.18 0.20 1.09 -0.75 4.49 4.84 2rk0A1 SER 77 HB2 0.11 -0.02 -0.14 -0.04 3.95 3.85 2rk0A1 SER 77 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 2rk0A1 PHE 78 H 0.01 0.79 0.35 -0.55 8.34 8.93 2rk0A1 PHE 78 HA 0.09 0.09 0.76 -0.75 4.62 4.80 2rk0A1 PHE 78 HB2 0.15 -0.01 0.12 -0.04 3.15 3.37 2rk0A1 PHE 78 HB3 0.11 0.06 0.05 -0.04 3.06 3.25 2rk0A1 PHE 78 HD2 0.19 0.05 -0.02 -0.04 7.28 7.46 2rk0A1 PHE 78 HE2 0.18 -0.03 -0.08 -0.04 7.38 7.40 2rk0A1 PHE 78 HZ 0.20 -0.05 -0.09 -0.04 7.32 7.34 2rk0A1 SER 79 H 0.22 0.14 0.19 -0.55 8.46 8.47 2rk0A1 SER 79 HA 0.12 0.15 0.79 -0.75 4.49 4.80 2rk0A1 SER 79 HB2 0.11 -0.02 0.15 -0.04 3.95 4.14 2rk0A1 SER 79 HB3 0.09 0.05 0.03 -0.04 3.93 4.06 2rk0A1 VAL 80 H 0.07 0.27 0.27 -0.55 8.24 8.31 2rk0A1 VAL 80 HA 0.03 0.20 0.89 -0.75 4.13 4.49 2rk0A1 VAL 80 HB -0.02 -0.11 0.11 -0.04 2.12 2.06 2rk0A1 VAL 80 HG13 0.07 0.02 -0.16 -0.04 0.97 0.86 2rk0A1 VAL 80 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 2rk0A1 GLU 81 H -0.02 0.10 0.16 -0.55 8.60 8.30 2rk0A1 GLU 81 HA -0.03 0.20 0.75 -0.75 4.29 4.46 2rk0A1 GLU 81 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 2rk0A1 GLU 81 HB3 0.01 0.02 0.05 -0.04 1.99 2.04 2rk0A1 GLU 81 HG2 0.03 0.05 -0.05 -0.04 2.34 2.33 2rk0A1 GLU 81 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2rk0A1 SER 82 H -0.10 0.08 0.02 -0.55 8.46 7.91 2rk0A1 SER 82 HA -0.39 0.29 0.71 -0.75 4.49 4.35 2rk0A1 SER 82 HB2 -0.07 0.09 0.14 -0.04 3.95 4.07 2rk0A1 SER 82 HB3 -0.02 0.06 -0.19 -0.04 3.93 3.74 2rk0A1 THR 84 HA -0.09 0.00 0.34 -0.75 4.39 3.89 2rk0A1 THR 84 HB -0.07 -0.04 -0.06 -0.04 4.32 4.11 2rk0A1 THR 84 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.03 2rk0A1 ASP 85 H -0.10 0.27 -0.74 -0.55 8.40 7.28 2rk0A1 ASP 85 HA -0.08 0.08 0.46 -0.75 4.63 4.34 2rk0A1 ASP 85 HB2 -0.07 0.21 0.23 -0.04 2.71 3.04 2rk0A1 ASP 85 HB3 -0.05 0.04 0.07 -0.04 2.70 2.72 2rk0A1 LEU 86 H -0.10 0.29 0.01 -0.55 8.37 8.03 2rk0A1 LEU 86 HA -0.07 0.09 0.44 -0.75 4.35 4.06 2rk0A1 LEU 86 HB2 -0.09 0.01 -0.07 -0.04 1.64 1.45 2rk0A1 LEU 86 HB3 -0.02 -0.00 -0.08 -0.04 1.64 1.49 2rk0A1 LEU 86 HG -0.06 0.04 -0.06 -0.04 1.64 1.52 2rk0A1 LEU 86 HD13 0.05 0.04 -0.22 -0.04 0.93 0.75 2rk0A1 LEU 86 HD23 0.05 0.00 -0.12 -0.04 0.89 0.78 2rk0A1 ASP 87 H -0.09 0.11 -0.28 -0.55 8.40 7.60 2rk0A1 ASP 87 HA -0.06 0.04 0.37 -0.75 4.63 4.22 2rk0A1 ASP 87 HB2 -0.08 0.13 0.14 -0.04 2.71 2.86 2rk0A1 ASP 87 HB3 -0.06 0.01 0.02 -0.04 2.70 2.63 2rk0A1 VAL 88 H -0.10 0.61 -0.17 -0.55 8.24 8.04 2rk0A1 VAL 88 HA -0.10 0.01 0.43 -0.75 4.13 3.72 2rk0A1 VAL 88 HB -0.10 0.11 0.17 -0.04 2.12 2.25 2rk0A1 VAL 88 HG13 -0.11 -0.00 -0.07 -0.04 0.97 0.75 2rk0A1 VAL 88 HG23 -0.08 0.04 0.04 -0.04 0.95 0.91 2rk0A1 LEU 89 H -0.16 0.46 -0.13 -0.55 8.37 8.00 2rk0A1 LEU 89 HA -0.29 0.10 0.44 -0.75 4.35 3.84 2rk0A1 LEU 89 HB2 -0.20 0.06 0.21 -0.04 1.64 1.67 2rk0A1 LEU 89 HB3 -0.41 -0.04 -0.08 -0.04 1.64 1.07 2rk0A1 LEU 89 HG -0.18 0.06 0.07 -0.04 1.64 1.56 2rk0A1 LEU 89 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.68 2rk0A1 LEU 89 HD23 -0.41 0.01 -0.02 -0.04 0.89 0.42 2rk0A1 GLU 90 H -0.20 0.60 -0.14 -0.55 8.60 8.31 2rk0A1 GLU 90 HA -0.66 0.01 0.35 -0.75 4.29 3.24 2rk0A1 GLU 90 HB2 -0.10 0.13 0.15 -0.04 2.09 2.22 2rk0A1 GLU 90 HB3 -0.06 -0.04 -0.04 -0.04 1.99 1.82 2rk0A1 GLU 90 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 2rk0A1 GLU 90 HG3 -0.07 0.11 0.04 -0.04 2.34 2.38 2rk0A1 GLU 91 H -0.16 0.45 -0.26 -0.55 8.60 8.09 2rk0A1 GLU 91 HA -0.08 -0.01 0.42 -0.75 4.29 3.86 2rk0A1 GLU 91 HB2 -0.11 0.16 0.20 -0.04 2.09 2.30 2rk0A1 GLU 91 HB3 -0.08 -0.06 0.04 -0.04 1.99 1.85 2rk0A1 GLU 91 HG2 -0.05 -0.08 0.04 -0.04 2.34 2.21 2rk0A1 GLU 91 HG3 -0.08 0.33 0.16 -0.04 2.34 2.70 2rk0A1 ARG 92 H -0.21 0.61 -0.05 -0.55 8.46 8.26 2rk0A1 ARG 92 HA -0.16 -0.00 0.45 -0.75 4.34 3.88 2rk0A1 ARG 92 HB2 -0.29 0.08 0.22 -0.04 1.90 1.87 2rk0A1 ARG 92 HB3 -0.28 -0.03 0.02 -0.04 1.80 1.47 2rk0A1 ARG 92 HG2 -0.16 -0.07 0.07 -0.04 1.67 1.47 2rk0A1 ARG 92 HG3 -0.16 0.06 0.10 -0.04 1.67 1.63 2rk0A1 ARG 92 HD2 -0.21 -0.00 0.03 -0.04 3.22 3.00 2rk0A1 ARG 92 HD3 -0.22 0.22 0.19 -0.04 3.22 3.38 2rk0A1 LEU 93 H -0.40 0.73 -0.08 -0.55 8.37 8.07 2rk0A1 LEU 93 HA -0.22 -0.03 0.35 -0.75 4.35 3.70 2rk0A1 LEU 93 HB2 -1.17 0.08 0.06 -0.04 1.64 0.57 2rk0A1 LEU 93 HB3 -0.46 -0.03 -0.16 -0.04 1.64 0.94 2rk0A1 LEU 93 HG -0.56 0.23 0.01 -0.04 1.64 1.28 2rk0A1 LEU 93 HD13 -0.66 -0.03 -0.22 -0.04 0.93 -0.02 2rk0A1 LEU 93 HD23 -0.18 -0.02 -0.08 -0.04 0.89 0.56 2rk0A1 ALA 94 H -0.27 0.64 -0.16 -0.55 8.40 8.06 2rk0A1 ALA 94 HA 0.33 0.04 0.40 -0.75 4.34 4.36 2rk0A1 ALA 94 HB3 0.14 0.01 0.10 -0.04 1.41 1.62 2rk0A1 LYS 95 H -0.05 0.64 -0.06 -0.55 8.42 8.39 2rk0A1 LYS 95 HA -0.00 -0.03 0.39 -0.75 4.32 3.92 2rk0A1 LYS 95 HB2 -0.06 0.27 0.22 -0.04 1.87 2.25 2rk0A1 LYS 95 HB3 -0.07 0.03 0.03 -0.04 1.79 1.75 2rk0A1 LYS 95 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 2rk0A1 LYS 95 HG3 -0.02 -0.05 0.07 -0.04 1.46 1.41 2rk0A1 LYS 95 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.59 2rk0A1 LYS 95 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 2rk0A1 LYS 95 HE2 -0.07 0.13 -0.10 -0.04 2.99 2.92 2rk0A1 LYS 95 HE3 -0.06 -0.05 -0.04 -0.04 2.99 2.81 2rk0A1 ALA 96 H -0.05 0.49 -0.39 -0.55 8.40 7.90 2rk0A1 ALA 96 HA -0.01 0.04 0.55 -0.75 4.34 4.16 2rk0A1 ALA 96 HB3 -0.07 -0.03 0.08 -0.04 1.41 1.34 2rk0A1 GLY 97 H 0.07 0.46 -0.39 -0.55 8.43 8.03 2rk0A1 GLY 97 HA2 0.11 0.03 0.35 -0.51 4.01 3.98 2rk0A1 GLY 97 HA3 0.08 -0.04 0.45 -0.51 4.01 3.99 2rk0A1 ALA 98 H 0.17 0.51 -0.09 -0.55 8.40 8.45 2rk0A1 ALA 98 HA 0.24 0.05 0.48 -0.75 4.34 4.36 2rk0A1 ALA 98 HB3 0.36 -0.01 0.04 -0.04 1.41 1.75 2rk0A1 ALA 99 H 0.22 0.12 0.14 -0.55 8.40 8.33 2rk0A1 ALA 99 HA 0.11 0.16 0.70 -0.75 4.34 4.56 2rk0A1 ALA 99 HB3 0.08 -0.01 0.08 -0.04 1.41 1.52 2rk0A1 PHE 100 H -0.08 0.33 0.20 -0.55 8.34 8.24 2rk0A1 PHE 100 HA 0.14 0.12 0.55 -0.75 4.62 4.67 2rk0A1 PHE 100 HB2 0.16 0.09 0.07 -0.04 3.15 3.43 2rk0A1 PHE 100 HB3 0.18 0.05 -0.28 -0.04 3.06 2.97 2rk0A1 PHE 100 HD2 0.06 0.15 -0.50 -0.04 7.28 6.95 2rk0A1 PHE 100 HE2 0.01 -0.02 -0.23 -0.04 7.38 7.11 2rk0A1 PHE 100 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 2rk0A1 THR 101 H 0.25 0.50 0.30 -0.55 8.28 8.77 2rk0A1 THR 101 HA -0.11 0.17 0.93 -0.75 4.39 4.62 2rk0A1 THR 101 HB 0.04 0.10 0.08 -0.04 4.32 4.49 2rk0A1 THR 101 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 2rk0A1 PRO 102 HA 0.23 -0.00 0.41 -0.51 4.44 4.56 2rk0A1 PRO 102 HB2 0.07 0.06 -0.02 -0.04 2.28 2.36 2rk0A1 PRO 102 HB3 0.09 0.00 0.10 -0.04 2.02 2.17 2rk0A1 PRO 102 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2rk0A1 PRO 102 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 2rk0A1 PRO 102 HD2 0.01 0.08 0.18 -0.04 3.68 3.92 2rk0A1 PRO 102 HD3 -0.08 0.16 0.25 -0.04 3.65 3.94 2rk0A1 THR 103 H 0.14 0.03 0.14 -0.55 8.28 8.04 2rk0A1 THR 103 HA 0.15 0.16 0.48 -0.75 4.39 4.43 2rk0A1 THR 103 HB 0.12 -0.05 0.05 -0.04 4.32 4.40 2rk0A1 THR 103 HG23 0.23 -0.01 -0.30 -0.04 1.22 1.10 2rk0A1 GLN 104 H 0.14 0.69 0.41 -0.55 8.47 9.18 2rk0A1 GLN 104 HA 0.10 0.15 1.00 -0.75 4.36 4.85 2rk0A1 GLN 104 HB2 0.06 0.07 0.03 -0.04 2.15 2.27 2rk0A1 GLN 104 HB3 0.06 -0.02 0.18 -0.04 2.02 2.19 2rk0A1 GLN 104 HG2 -0.02 -0.00 -0.40 -0.04 2.40 1.94 2rk0A1 GLN 104 HG3 0.01 -0.00 0.02 -0.04 2.39 2.37 2rk0A1 GLN 104 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 2rk0A1 GLN 104 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2rk0A1 GLU 105 H 0.05 0.16 0.16 -0.55 8.60 8.42 2rk0A1 GLU 105 HA -0.59 0.12 0.77 -0.75 4.29 3.84 2rk0A1 GLU 105 HB2 0.18 -0.01 0.04 -0.04 2.09 2.25 2rk0A1 GLU 105 HB3 -0.02 -0.03 0.15 -0.04 1.99 2.05 2rk0A1 GLU 105 HG2 -0.32 0.01 -0.29 -0.04 2.34 1.70 2rk0A1 GLU 105 HG3 -0.92 0.04 -0.04 -0.04 2.34 1.38 2rk0A1 LEU 106 H -0.54 0.80 0.42 -0.55 8.37 8.50 2rk0A1 LEU 106 HA -0.18 0.17 0.86 -0.75 4.35 4.44 2rk0A1 LEU 106 HB2 -0.14 0.10 0.00 -0.04 1.64 1.56 2rk0A1 LEU 106 HB3 -0.10 -0.08 0.10 -0.04 1.64 1.51 2rk0A1 LEU 106 HG -0.08 -0.01 -0.48 -0.04 1.64 1.03 2rk0A1 LEU 106 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.76 2rk0A1 LEU 106 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.80 2rk0A1 PRO 107 HA -0.38 0.09 0.44 -0.51 4.44 4.08 2rk0A1 PRO 107 HB2 -0.59 -0.01 0.09 -0.04 2.28 1.73 2rk0A1 PRO 107 HB3 -0.52 0.03 0.10 -0.04 2.02 1.59 2rk0A1 PRO 107 HG2 -0.15 0.04 0.09 -0.04 2.03 1.97 2rk0A1 PRO 107 HG3 -0.20 0.06 0.08 -0.04 2.03 1.94 2rk0A1 PRO 107 HD2 -0.11 0.08 0.19 -0.04 3.68 3.80 2rk0A1 PRO 107 HD3 -0.14 0.17 0.23 -0.04 3.65 3.87 2rk0A1 PHE 108 H -0.12 0.11 -0.17 -0.55 8.34 7.61 2rk0A1 PHE 108 HA -0.13 0.17 0.94 -0.75 4.62 4.85 2rk0A1 PHE 108 HB2 -0.06 0.03 0.03 -0.04 3.15 3.11 2rk0A1 PHE 108 HB3 -0.03 -0.02 0.18 -0.04 3.06 3.15 2rk0A1 PHE 108 HD2 -0.05 -0.02 0.02 -0.04 7.28 7.20 2rk0A1 PHE 108 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 2rk0A1 PHE 108 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 2rk0A1 GLY 109 H -0.32 0.36 -0.26 -0.55 8.43 7.66 2rk0A1 GLY 109 HA2 -0.18 -0.02 0.19 -0.51 4.01 3.49 2rk0A1 GLY 109 HA3 0.07 0.27 0.66 -0.51 4.01 4.50 2rk0A1 TRP 110 H 0.47 0.72 0.34 -0.55 7.97 8.95 2rk0A1 TRP 110 HA 0.03 0.30 1.07 -0.75 4.62 5.25 2rk0A1 TRP 110 HB2 -0.00 0.01 0.08 -0.04 3.23 3.28 2rk0A1 TRP 110 HB3 0.02 -0.04 -0.09 -0.04 3.23 3.07 2rk0A1 TRP 110 HD1 0.03 0.01 -0.29 -0.04 7.22 6.92 2rk0A1 TRP 110 HE1 0.04 -0.00 -0.09 -0.04 10.20 10.10 2rk0A1 TRP 110 HE3 0.01 0.21 -0.14 -0.04 7.59 7.63 2rk0A1 TRP 110 HZ2 0.08 0.00 -0.12 -0.04 7.44 7.36 2rk0A1 TRP 110 HZ3 0.11 0.12 -0.21 -0.04 7.13 7.12 2rk0A1 TRP 110 HH2 0.06 -0.13 -0.18 -0.04 7.19 6.90 2rk0A1 ILE 111 H 0.16 0.50 0.34 -0.55 8.25 8.70 2rk0A1 ILE 111 HA 0.15 0.45 1.13 -0.75 4.18 5.16 2rk0A1 ILE 111 HB 0.07 -0.05 0.03 -0.04 1.89 1.90 2rk0A1 ILE 111 HG12 0.09 0.11 -0.25 -0.04 1.49 1.39 2rk0A1 ILE 111 HG13 0.07 -0.06 -0.60 -0.04 1.21 0.58 2rk0A1 ILE 111 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.72 2rk0A1 ILE 111 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.68 2rk0A1 LEU 112 H 0.18 0.61 0.24 -0.55 8.37 8.84 2rk0A1 LEU 112 HA 0.18 0.20 0.84 -0.75 4.35 4.82 2rk0A1 LEU 112 HB2 0.11 -0.04 -0.01 -0.04 1.64 1.66 2rk0A1 LEU 112 HB3 0.18 -0.06 0.18 -0.04 1.64 1.90 2rk0A1 LEU 112 HG 0.16 -0.01 -0.28 -0.04 1.64 1.46 2rk0A1 LEU 112 HD13 0.18 -0.00 -0.04 -0.04 0.93 1.02 2rk0A1 LEU 112 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 2rk0A1 ALA 113 H 0.19 0.26 0.10 -0.55 8.40 8.41 2rk0A1 ALA 113 HA 0.12 0.24 1.06 -0.75 4.34 5.00 2rk0A1 ALA 113 HB3 0.04 -0.01 0.05 -0.04 1.41 1.46 2rk0A1 PHE 114 H -0.14 0.68 0.34 -0.55 8.34 8.67 2rk0A1 PHE 114 HA 0.16 0.16 0.77 -0.75 4.62 4.96 2rk0A1 PHE 114 HB2 0.22 0.10 0.12 -0.04 3.15 3.56 2rk0A1 PHE 114 HB3 0.19 0.00 -0.20 -0.04 3.06 3.01 2rk0A1 PHE 114 HD2 0.26 0.04 -0.37 -0.04 7.28 7.18 2rk0A1 PHE 114 HE2 0.30 -0.05 -0.27 -0.04 7.38 7.32 2rk0A1 PHE 114 HZ 0.33 0.00 -0.18 -0.04 7.32 7.43 2rk0A1 ARG 115 H 0.30 0.56 0.30 -0.55 8.46 9.07 2rk0A1 ARG 115 HA -0.19 0.36 1.01 -0.75 4.34 4.77 2rk0A1 ARG 115 HB2 0.00 -0.03 0.07 -0.04 1.90 1.90 2rk0A1 ARG 115 HB3 -0.13 -0.14 -0.04 -0.04 1.80 1.45 2rk0A1 ARG 115 HG2 0.04 -0.07 -0.38 -0.04 1.67 1.22 2rk0A1 ARG 115 HG3 0.01 -0.02 -0.10 -0.04 1.67 1.52 2rk0A1 ARG 115 HD2 -0.09 0.25 -0.27 -0.04 3.22 3.06 2rk0A1 ARG 115 HD3 -0.12 0.05 -0.26 -0.04 3.22 2.84 2rk0A1 ASP 116 H -0.42 0.25 0.15 -0.55 8.40 7.82 2rk0A1 ASP 116 HA -2.23 0.28 0.72 -0.75 4.63 2.64 2rk0A1 ASP 116 HB2 -1.71 -0.05 0.16 -0.04 2.71 1.06 2rk0A1 ASP 116 HB3 -0.89 0.13 0.03 -0.04 2.70 1.93 2rk0A1 ALA 117 H -1.46 0.16 0.14 -0.55 8.40 6.69 2rk0A1 ALA 117 HA -0.33 0.20 0.37 -0.75 4.34 3.84 2rk0A1 ALA 117 HB3 -0.21 0.01 0.06 -0.04 1.41 1.23 2rk0A1 ASP 118 H -0.32 -0.02 -0.36 -0.55 8.40 7.15 2rk0A1 ASP 118 HA -0.08 0.26 0.83 -0.75 4.63 4.89 2rk0A1 ASP 118 HB2 -0.13 -0.03 0.08 -0.04 2.71 2.59 2rk0A1 ASP 118 HB3 -0.04 0.07 0.21 -0.04 2.70 2.89 2rk0A1 ASN 119 H -0.23 0.65 -0.32 -0.55 8.53 8.09 2rk0A1 ASN 119 HA -0.13 0.10 0.26 -0.75 4.76 4.24 2rk0A1 ASN 119 HB2 -0.01 -0.03 -0.42 -0.04 2.88 2.38 2rk0A1 ASN 119 HB3 0.07 0.04 0.21 -0.04 2.79 3.07 2rk0A1 ASN 119 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 2rk0A1 ASN 119 HD22 -0.04 0.05 0.02 -0.04 7.74 7.73 2rk0A1 ILE 120 H -0.35 -0.15 -0.38 -0.55 8.25 6.82 2rk0A1 ILE 120 HA -1.72 0.11 0.45 -0.75 4.18 2.26 2rk0A1 ILE 120 HB -0.33 -0.13 0.03 -0.04 1.89 1.42 2rk0A1 ILE 120 HG12 -0.37 0.08 -0.01 -0.04 1.49 1.16 2rk0A1 ILE 120 HG13 -0.25 -0.10 -0.10 -0.04 1.21 0.71 2rk0A1 ILE 120 HG23 -0.40 0.03 -0.16 -0.04 0.93 0.36 2rk0A1 ILE 120 HD13 -0.09 0.03 -0.01 -0.04 0.88 0.78 2rk0A1 ALA 121 H -0.98 0.15 0.18 -0.55 8.40 7.21 2rk0A1 ALA 121 HA -0.23 0.18 0.67 -0.75 4.34 4.22 2rk0A1 ALA 121 HB3 0.02 0.05 0.18 -0.04 1.41 1.62 2rk0A1 LEU 122 H -0.37 0.80 0.50 -0.55 8.37 8.76 2rk0A1 LEU 122 HA -0.29 0.17 1.03 -0.75 4.35 4.51 2rk0A1 LEU 122 HB2 -1.32 0.02 -0.06 -0.04 1.64 0.24 2rk0A1 LEU 122 HB3 -0.39 0.02 0.08 -0.04 1.64 1.31 2rk0A1 LEU 122 HG -0.27 0.06 -0.33 -0.04 1.64 1.05 2rk0A1 LEU 122 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.92 2rk0A1 LEU 122 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.70 2rk0A1 GLU 123 H -0.25 0.52 0.46 -0.55 8.60 8.77 2rk0A1 GLU 123 HA 0.04 0.33 0.97 -0.75 4.29 4.88 2rk0A1 GLU 123 HB2 -0.01 -0.11 -0.02 -0.04 2.09 1.91 2rk0A1 GLU 123 HB3 0.04 0.03 0.03 -0.04 1.99 2.05 2rk0A1 GLU 123 HG2 -0.12 0.08 -0.09 -0.04 2.34 2.17 2rk0A1 GLU 123 HG3 -0.20 -0.07 -0.52 -0.04 2.34 1.51 2rk0A1 ALA 124 H 0.29 0.52 0.28 -0.55 8.40 8.94 2rk0A1 ALA 124 HA 0.32 0.25 0.72 -0.75 4.34 4.87 2rk0A1 ALA 124 HB3 0.25 -0.01 0.04 -0.04 1.41 1.65 2rk0A1 LEU 126 HA 0.05 -0.01 0.36 -0.75 4.35 3.99 2rk0A1 LEU 126 HB2 -0.03 -0.07 -0.02 -0.04 1.64 1.48 2rk0A1 LEU 126 HB3 0.24 -0.08 0.13 -0.04 1.64 1.89 2rk0A1 LEU 126 HG -0.06 0.22 -0.20 -0.04 1.64 1.56 2rk0A1 LEU 126 HD13 -0.51 -0.01 -0.17 -0.04 0.93 0.20 2rk0A1 LEU 126 HD23 -0.71 -0.04 -0.06 -0.04 0.89 0.04 2rk0A1 GLY 127 H 0.10 0.09 0.17 -0.55 8.43 8.24 2rk0A1 GLY 127 HA2 0.22 0.21 0.65 -0.51 4.01 4.58 2rk0A1 GLY 127 HA3 0.28 0.00 0.36 -0.51 4.01 4.14 2rk0A1 ARG 128 H 0.22 0.26 0.17 -0.55 8.46 8.55 2rk0A1 ARG 128 HA 0.46 0.11 0.87 -0.75 4.34 5.03 2rk0A1 ARG 128 HB2 -0.23 0.01 -0.31 -0.04 1.90 1.34 2rk0A1 ARG 128 HB3 -0.08 -0.03 0.00 -0.04 1.80 1.66 2rk0A1 ARG 128 HG2 -0.45 -0.06 -0.23 -0.04 1.67 0.89 2rk0A1 ARG 128 HG3 -0.33 -0.08 -0.08 -0.04 1.67 1.15 2rk0A1 ARG 128 HD2 -0.54 0.10 -0.07 -0.04 3.22 2.67 2rk0A1 ARG 128 HD3 -0.36 0.09 0.05 -0.04 3.22 2.97 2rk0A1 GLU 129 H 0.11 0.11 0.17 -0.55 8.60 8.43 2rk0A1 GLU 129 HA -0.01 0.03 0.46 -0.75 4.29 4.01 2rk0A1 GLU 129 HB2 0.12 0.03 0.17 -0.04 2.09 2.37 2rk0A1 GLU 129 HB3 0.08 0.00 0.17 -0.04 1.99 2.20 2rk0A1 GLU 129 HG2 0.06 0.00 0.01 -0.04 2.34 2.37 2rk0A1 GLU 129 HG3 -0.00 0.03 -0.17 -0.04 2.34 2.16 2rk0A1 GLY 130 H -0.07 0.15 0.24 -0.55 8.43 8.20 2rk0A1 GLY 130 HA2 -0.14 -0.02 0.38 -0.51 4.01 3.72 2rk0A1 GLY 130 HA3 -0.25 0.11 0.57 -0.51 4.01 3.93 2rk0A1 HIS 131 H -0.10 0.45 -0.23 -0.55 8.41 7.98 2rk0A1 HIS 131 HA -0.25 0.18 0.84 -0.75 4.63 4.65 2rk0A1 HIS 131 HB2 0.00 0.15 -0.03 -0.04 3.26 3.34 2rk0A1 HIS 131 HB3 -0.64 -0.18 0.16 -0.04 3.20 2.49 2rk0A1 HIS 131 HD2 0.18 -0.11 -0.65 -0.04 6.97 6.33 2rk0A1 HIS 131 HE1 0.09 -0.02 -0.03 -0.04 7.75 7.74 2rk0A1 HIS 132 H -0.25 0.17 0.12 -0.55 8.41 7.91 2rk0A1 HIS 132 HA -0.19 0.22 0.87 -0.75 4.63 4.77 2rk0A1 HIS 132 HB2 -0.06 0.03 0.05 -0.04 3.26 3.24 2rk0A1 HIS 132 HB3 -0.11 0.00 0.16 -0.04 3.20 3.21 2rk0A1 HIS 132 HD2 0.03 0.01 -0.07 -0.04 6.97 6.90 2rk0A1 HIS 132 HE1 0.10 -0.01 -0.06 -0.04 7.75 7.73 2rk0A1 HIS 133 H -0.14 0.23 -0.00 -0.55 8.41 7.96 2rk0A1 HIS 133 HA 0.05 0.10 0.43 -0.75 4.63 4.45 2rk0A1 HIS 133 HB2 -0.13 0.09 0.01 -0.04 3.26 3.20 2rk0A1 HIS 133 HB3 -0.46 0.00 0.08 -0.04 3.20 2.78 2rk0A1 HIS 133 HD2 0.10 0.47 0.11 -0.04 6.97 7.61 2rk0A1 HIS 133 HE1 -0.04 0.08 0.15 -0.04 7.75 7.89 2rk0A1 HIS 134 H 0.51 0.10 -0.39 -0.55 8.41 8.08 2rk0A1 HIS 134 HA 0.21 0.18 0.70 -0.75 4.63 4.96 2rk0A1 HIS 134 HB2 0.21 0.03 0.10 -0.04 3.26 3.56 2rk0A1 HIS 134 HB3 0.64 0.02 -0.03 -0.04 3.20 3.79 2rk0A1 HIS 134 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.85 2rk0A1 HIS 134 HE1 -0.30 0.27 0.04 -0.04 7.75 7.71 2rk0A1 HIS 135 H -0.26 0.43 -0.46 -0.55 8.41 7.58 2rk0A1 HIS 135 HA -0.17 0.20 0.84 -0.75 4.63 4.76 2rk0A1 HIS 135 HB2 -0.29 0.11 0.12 -0.04 3.26 3.16 2rk0A1 HIS 135 HB3 -0.21 -0.01 0.19 -0.04 3.20 3.13 2rk0A1 HIS 135 HD2 -0.28 0.12 -0.13 -0.04 6.97 6.64 2rk0A1 HIS 135 HE1 0.09 0.00 0.00 -0.04 7.75 7.80 2rk0A1 HIS 136 H 0.00 0.17 -0.36 -0.55 8.41 7.68 2rk0A1 HIS 136 HA 0.03 0.25 0.75 -0.75 4.63 4.91 2rk0A1 HIS 136 HB2 0.02 0.06 0.05 -0.04 3.26 3.35 2rk0A1 HIS 136 HB3 0.01 -0.01 0.05 -0.04 3.20 3.22 2rk0A1 HIS 136 HD2 0.04 0.02 0.04 -0.04 6.97 7.02 2rk0A1 HIS 136 HE1 0.03 -0.03 -0.05 -0.04 7.75 7.65