============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 19 1.040 12.373 4.832 46.634 -99.200 -91.000 TRP6 19 1.020 12.682 2.958 45.218 -99.200 -91.000 TYR 49 0.840 9.090 0.158 48.422 -99.200 -91.000 PHE 50 1.000 3.429 -0.208 43.014 -99.200 -91.000 PHE 51 1.000 12.541 4.826 40.559 -99.200 -91.000 HIS 78 0.900 8.430 24.873 10.687 -99.200 -91.000 TRP 79 1.040 7.197 20.309 14.849 -99.200 -91.000 TRP6 79 1.020 5.824 18.553 14.045 -99.200 -91.000 TYR 89 0.840 -0.602 -1.572 31.422 -99.200 -91.000 TRP 103 1.040 1.505 -11.774 42.114 -99.200 -91.000 TRP6 103 1.020 2.935 -10.086 42.930 -99.200 -91.000 TRP 105 1.040 0.682 -7.738 33.952 -99.200 -91.000 TRP6 105 1.020 2.976 -7.228 34.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcfB1 THR 5 HA 0.00 -0.08 0.19 -0.75 4.39 3.74 1hcfB1 THR 5 HB 0.00 -0.03 -0.02 -0.04 4.32 4.23 1hcfB1 THR 5 HG23 0.00 -0.02 -0.24 -0.04 1.22 0.92 1hcfB1 ALA 6 H 0.00 0.12 0.06 -0.55 8.40 8.03 1hcfB1 ALA 6 HA 0.00 0.22 0.87 -0.75 4.34 4.67 1hcfB1 ALA 6 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 1hcfB1 PRO 7 HA 0.00 0.04 0.41 -0.51 4.44 4.38 1hcfB1 PRO 7 HB2 0.00 -0.11 0.12 -0.04 2.28 2.26 1hcfB1 PRO 7 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1hcfB1 PRO 7 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 1hcfB1 PRO 7 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1hcfB1 PRO 7 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1hcfB1 PRO 7 HD3 0.00 0.31 0.27 -0.04 3.65 4.19 1hcfB1 ALA 8 H -0.00 0.15 0.18 -0.55 8.40 8.18 1hcfB1 ALA 8 HA -0.00 0.11 0.34 -0.75 4.34 4.04 1hcfB1 ALA 8 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1hcfB1 SER 9 H 0.00 -0.09 -0.65 -0.55 8.46 7.18 1hcfB1 SER 9 HA 0.00 0.15 0.49 -0.75 4.49 4.38 1hcfB1 SER 9 HB2 0.00 0.05 -0.06 -0.04 3.95 3.90 1hcfB1 SER 9 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1hcfB1 ARG 10 H 0.00 0.24 -0.10 -0.55 8.46 8.05 1hcfB1 ARG 10 HA 0.00 0.05 0.46 -0.75 4.34 4.10 1hcfB1 ARG 10 HB2 0.00 0.08 -0.00 -0.04 1.90 1.94 1hcfB1 ARG 10 HB3 0.00 -0.03 0.09 -0.04 1.80 1.82 1hcfB1 ARG 10 HG2 0.00 0.00 0.02 -0.04 1.67 1.66 1hcfB1 ARG 10 HG3 0.00 -0.12 0.04 -0.04 1.67 1.55 1hcfB1 ARG 10 HD2 0.00 -0.00 0.09 -0.04 3.22 3.27 1hcfB1 ARG 10 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1hcfB1 ARG 11 H 0.00 0.15 -0.67 -0.55 8.46 7.38 1hcfB1 ARG 11 HA 0.00 0.08 0.69 -0.75 4.34 4.36 1hcfB1 ARG 11 HB2 -0.00 0.16 -0.03 -0.04 1.90 1.99 1hcfB1 ARG 11 HB3 0.00 -0.12 0.09 -0.04 1.80 1.73 1hcfB1 ARG 11 HG2 0.00 -0.05 -0.28 -0.04 1.67 1.30 1hcfB1 ARG 11 HG3 0.00 0.14 -0.20 -0.04 1.67 1.57 1hcfB1 ARG 11 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1hcfB1 ARG 11 HD3 0.00 0.01 -0.07 -0.04 3.22 3.11 1hcfB1 GLY 12 H 0.00 0.03 0.04 -0.55 8.43 7.95 1hcfB1 GLY 12 HA2 -0.00 0.24 0.72 -0.51 4.01 4.46 1hcfB1 GLY 12 HA3 -0.00 -0.08 0.36 -0.51 4.01 3.78 1hcfB1 GLU 13 H -0.00 0.05 0.12 -0.55 8.60 8.23 1hcfB1 GLU 13 HA -0.00 0.00 0.39 -0.75 4.29 3.92 1hcfB1 GLU 13 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 1hcfB1 GLU 13 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 1hcfB1 GLU 13 HG2 -0.00 0.02 0.09 -0.04 2.34 2.41 1hcfB1 GLU 13 HG3 -0.00 -0.06 0.16 -0.04 2.34 2.39 1hcfB1 LEU 14 H -0.01 0.07 0.19 -0.55 8.37 8.08 1hcfB1 LEU 14 HA -0.01 0.15 0.77 -0.75 4.35 4.51 1hcfB1 LEU 14 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.54 1hcfB1 LEU 14 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 1hcfB1 LEU 14 HG -0.00 0.14 0.01 -0.04 1.64 1.74 1hcfB1 LEU 14 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1hcfB1 LEU 14 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.83 1hcfB1 ALA 15 H -0.01 0.15 0.13 -0.55 8.40 8.12 1hcfB1 ALA 15 HA -0.01 0.13 0.76 -0.75 4.34 4.46 1hcfB1 ALA 15 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 1hcfB1 VAL 16 H -0.02 0.17 0.17 -0.55 8.24 8.00 1hcfB1 VAL 16 HA -0.02 0.15 0.52 -0.75 4.13 4.03 1hcfB1 VAL 16 HB -0.03 -0.03 0.07 -0.04 2.12 2.09 1hcfB1 VAL 16 HG13 -0.03 0.10 -0.01 -0.04 0.97 0.98 1hcfB1 VAL 16 HG23 -0.03 0.03 0.04 -0.04 0.95 0.95 1hcfB1 CYS 17 H -0.02 0.13 -0.15 -0.55 8.50 7.91 1hcfB1 CYS 17 HA -0.02 0.21 0.78 -0.75 4.58 4.80 1hcfB1 CYS 17 HB2 -0.02 0.06 -0.17 -0.04 2.97 2.79 1hcfB1 CYS 17 HB3 -0.02 0.06 -0.21 -0.04 2.97 2.75 1hcfB1 ASP 18 H -0.02 0.56 0.23 -0.55 8.40 8.63 1hcfB1 ASP 18 HA -0.02 0.03 0.58 -0.75 4.63 4.47 1hcfB1 ASP 18 HB2 -0.01 -0.01 0.20 -0.04 2.71 2.84 1hcfB1 ASP 18 HB3 -0.02 0.04 0.06 -0.04 2.70 2.74 1hcfB1 ALA 19 H -0.02 0.17 0.26 -0.55 8.40 8.26 1hcfB1 ALA 19 HA -0.04 0.27 1.08 -0.75 4.34 4.90 1hcfB1 ALA 19 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.28 1hcfB1 VAL 20 H -0.06 0.56 0.21 -0.55 8.24 8.39 1hcfB1 VAL 20 HA -0.06 0.14 0.84 -0.75 4.13 4.30 1hcfB1 VAL 20 HB -0.06 -0.06 -0.01 -0.04 2.12 1.95 1hcfB1 VAL 20 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.82 1hcfB1 VAL 20 HG23 -0.03 -0.01 -0.26 -0.04 0.95 0.60 1hcfB1 SER 21 H -0.11 0.16 0.17 -0.55 8.46 8.13 1hcfB1 SER 21 HA -0.36 0.40 1.18 -0.75 4.49 4.96 1hcfB1 SER 21 HB2 -0.14 -0.04 0.05 -0.04 3.95 3.78 1hcfB1 SER 21 HB3 -0.78 0.02 0.06 -0.04 3.93 3.19 1hcfB1 GLY 22 H -0.78 0.54 0.35 -0.55 8.43 7.99 1hcfB1 GLY 22 HA2 -0.41 0.01 0.40 -0.51 4.01 3.50 1hcfB1 GLY 22 HA3 -0.20 0.09 0.42 -0.51 4.01 3.81 1hcfB1 TRP 23 H 0.03 0.12 0.19 -0.55 7.97 7.76 1hcfB1 TRP 23 HA 0.15 0.32 0.92 -0.75 4.62 5.25 1hcfB1 TRP 23 HB2 -0.01 -0.04 0.10 -0.04 3.23 3.24 1hcfB1 TRP 23 HB3 0.09 0.05 0.00 -0.04 3.23 3.33 1hcfB1 TRP 23 HD1 0.05 -0.00 0.06 -0.04 7.22 7.29 1hcfB1 TRP 23 HE1 0.12 0.01 -0.01 -0.04 10.20 10.28 1hcfB1 TRP 23 HE3 0.50 0.12 -0.27 -0.04 7.59 7.89 1hcfB1 TRP 23 HZ2 0.11 0.00 -0.04 -0.04 7.44 7.47 1hcfB1 TRP 23 HZ3 0.22 0.01 -0.12 -0.04 7.13 7.19 1hcfB1 TRP 23 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.11 1hcfB1 VAL 24 H 0.42 0.78 0.37 -0.55 8.24 9.26 1hcfB1 VAL 24 HA 0.15 0.14 0.96 -0.75 4.13 4.63 1hcfB1 VAL 24 HB 0.30 -0.03 0.18 -0.04 2.12 2.53 1hcfB1 VAL 24 HG13 0.16 -0.02 -0.07 -0.04 0.97 1.00 1hcfB1 VAL 24 HG23 0.06 0.03 -0.13 -0.04 0.95 0.87 1hcfB1 THR 25 H 0.11 0.21 0.10 -0.55 8.28 8.16 1hcfB1 THR 25 HA 0.16 0.25 0.96 -0.75 4.39 5.01 1hcfB1 THR 25 HB -0.01 0.06 0.13 -0.04 4.32 4.46 1hcfB1 THR 25 HG23 -0.18 0.00 -0.12 -0.04 1.22 0.89 1hcfB1 ASP 26 H 0.10 -0.01 -0.07 -0.55 8.40 7.88 1hcfB1 ASP 26 HA 0.06 0.37 0.99 -0.75 4.63 5.29 1hcfB1 ASP 26 HB2 0.04 0.02 0.17 -0.04 2.71 2.90 1hcfB1 ASP 26 HB3 0.04 0.01 -0.07 -0.04 2.70 2.64 1hcfB1 ARG 27 H 0.17 0.19 -0.23 -0.55 8.46 8.03 1hcfB1 ARG 27 HA 0.08 0.05 0.66 -0.75 4.34 4.37 1hcfB1 ARG 27 HB2 0.16 -0.08 0.05 -0.04 1.90 1.98 1hcfB1 ARG 27 HB3 0.27 0.06 0.08 -0.04 1.80 2.17 1hcfB1 ARG 27 HG2 0.06 0.07 -0.15 -0.04 1.67 1.60 1hcfB1 ARG 27 HG3 0.03 -0.03 0.08 -0.04 1.67 1.72 1hcfB1 ARG 27 HD2 -0.10 -0.03 -0.07 -0.04 3.22 2.98 1hcfB1 ARG 27 HD3 -0.10 0.04 -0.06 -0.04 3.22 3.06 1hcfB1 ARG 28 H 0.05 0.14 0.22 -0.55 8.46 8.31 1hcfB1 ARG 28 HA 0.06 0.33 0.83 -0.75 4.34 4.80 1hcfB1 ARG 28 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 1hcfB1 ARG 28 HB3 0.03 -0.03 0.11 -0.04 1.80 1.87 1hcfB1 ARG 28 HG2 0.03 0.07 -0.10 -0.04 1.67 1.63 1hcfB1 ARG 28 HG3 0.04 0.12 -0.18 -0.04 1.67 1.61 1hcfB1 ARG 28 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1hcfB1 ARG 28 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1hcfB1 THR 29 H 0.04 0.13 0.09 -0.55 8.28 7.99 1hcfB1 THR 29 HA 0.02 0.37 1.01 -0.75 4.39 5.04 1hcfB1 THR 29 HB 0.02 0.01 0.07 -0.04 4.32 4.38 1hcfB1 THR 29 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.95 1hcfB1 ALA 30 H 0.02 0.51 0.34 -0.55 8.40 8.73 1hcfB1 ALA 30 HA -0.01 0.12 0.59 -0.75 4.34 4.29 1hcfB1 ALA 30 HB3 -0.02 0.03 -0.12 -0.04 1.41 1.26 1hcfB1 VAL 31 H 0.01 0.26 0.21 -0.55 8.24 8.17 1hcfB1 VAL 31 HA 0.04 0.30 0.88 -0.75 4.13 4.60 1hcfB1 VAL 31 HB 0.03 -0.03 0.13 -0.04 2.12 2.21 1hcfB1 VAL 31 HG13 0.05 0.07 -0.16 -0.04 0.97 0.88 1hcfB1 VAL 31 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.78 1hcfB1 ASP 32 H 0.08 0.43 0.17 -0.55 8.40 8.54 1hcfB1 ASP 32 HA 0.20 0.33 0.85 -0.75 4.63 5.26 1hcfB1 ASP 32 HB2 0.12 -0.01 0.20 -0.04 2.71 2.98 1hcfB1 ASP 32 HB3 0.09 0.05 -0.02 -0.04 2.70 2.78 1hcfB1 LEU 33 H 0.12 0.29 0.21 -0.55 8.37 8.43 1hcfB1 LEU 33 HA 0.18 0.14 0.45 -0.75 4.35 4.37 1hcfB1 LEU 33 HB2 -0.32 0.03 0.17 -0.04 1.64 1.49 1hcfB1 LEU 33 HB3 -0.50 0.02 0.11 -0.04 1.64 1.22 1hcfB1 LEU 33 HG -0.04 0.03 -0.11 -0.04 1.64 1.47 1hcfB1 LEU 33 HD13 -0.13 0.00 0.03 -0.04 0.93 0.78 1hcfB1 LEU 33 HD23 0.10 -0.02 0.06 -0.04 0.89 0.98 1hcfB1 ARG 34 H 0.08 -0.03 -0.72 -0.55 8.46 7.24 1hcfB1 ARG 34 HA 0.03 0.26 0.81 -0.75 4.34 4.68 1hcfB1 ARG 34 HB2 0.04 -0.09 -0.03 -0.04 1.90 1.79 1hcfB1 ARG 34 HB3 0.03 0.04 0.13 -0.04 1.80 1.96 1hcfB1 ARG 34 HG2 0.02 0.09 -0.05 -0.04 1.67 1.69 1hcfB1 ARG 34 HG3 0.03 -0.10 -0.41 -0.04 1.67 1.15 1hcfB1 ARG 34 HD2 0.03 0.03 -0.04 -0.04 3.22 3.20 1hcfB1 ARG 34 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.13 1hcfB1 GLY 35 H 0.08 0.39 -0.08 -0.55 8.43 8.28 1hcfB1 GLY 35 HA2 0.06 0.07 0.28 -0.51 4.01 3.91 1hcfB1 GLY 35 HA3 0.04 0.12 0.42 -0.51 4.01 4.07 1hcfB1 ARG 36 H 0.05 -0.09 -0.31 -0.55 8.46 7.56 1hcfB1 ARG 36 HA 0.03 0.19 0.74 -0.75 4.34 4.54 1hcfB1 ARG 36 HB2 0.03 -0.05 -0.06 -0.04 1.90 1.78 1hcfB1 ARG 36 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 1hcfB1 ARG 36 HG2 0.03 0.13 -0.13 -0.04 1.67 1.66 1hcfB1 ARG 36 HG3 0.04 -0.12 -0.14 -0.04 1.67 1.41 1hcfB1 ARG 36 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1hcfB1 ARG 36 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1hcfB1 GLU 37 H 0.02 0.12 0.20 -0.55 8.60 8.40 1hcfB1 GLU 37 HA 0.02 0.26 0.72 -0.75 4.29 4.54 1hcfB1 GLU 37 HB2 0.02 0.00 0.12 -0.04 2.09 2.19 1hcfB1 GLU 37 HB3 0.01 -0.05 0.14 -0.04 1.99 2.06 1hcfB1 GLU 37 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.20 1hcfB1 GLU 37 HG3 0.02 0.09 0.08 -0.04 2.34 2.47 1hcfB1 VAL 38 H 0.02 0.63 0.41 -0.55 8.24 8.75 1hcfB1 VAL 38 HA 0.01 0.16 1.01 -0.75 4.13 4.56 1hcfB1 VAL 38 HB 0.01 0.09 -0.08 -0.04 2.12 2.10 1hcfB1 VAL 38 HG13 0.03 -0.02 -0.31 -0.04 0.97 0.63 1hcfB1 VAL 38 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 1hcfB1 GLU 39 H 0.00 0.73 0.35 -0.55 8.60 9.14 1hcfB1 GLU 39 HA 0.01 0.27 0.89 -0.75 4.29 4.71 1hcfB1 GLU 39 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 1hcfB1 GLU 39 HB3 -0.00 -0.02 -0.07 -0.04 1.99 1.86 1hcfB1 GLU 39 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.23 1hcfB1 GLU 39 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 1hcfB1 VAL 40 H 0.03 0.68 0.09 -0.55 8.24 8.49 1hcfB1 VAL 40 HA 0.03 0.10 0.76 -0.75 4.13 4.27 1hcfB1 VAL 40 HB 0.11 0.14 0.04 -0.04 2.12 2.37 1hcfB1 VAL 40 HG13 0.26 0.04 -0.16 -0.04 0.97 1.07 1hcfB1 VAL 40 HG23 0.07 -0.03 -0.44 -0.04 0.95 0.51 1hcfB1 LEU 41 H -0.04 0.38 0.21 -0.55 8.37 8.38 1hcfB1 LEU 41 HA -0.03 -0.01 0.41 -0.75 4.35 3.97 1hcfB1 LEU 41 HB2 -0.12 0.15 0.04 -0.04 1.64 1.66 1hcfB1 LEU 41 HB3 -0.09 -0.08 0.06 -0.04 1.64 1.48 1hcfB1 LEU 41 HG -0.06 -0.04 -0.01 -0.04 1.64 1.49 1hcfB1 LEU 41 HD13 -0.07 -0.01 -0.27 -0.04 0.93 0.54 1hcfB1 LEU 41 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 1hcfB1 GLY 42 H -0.03 0.06 0.20 -0.55 8.43 8.12 1hcfB1 GLY 42 HA2 0.00 0.24 0.59 -0.51 4.01 4.33 1hcfB1 GLY 42 HA3 -0.01 -0.03 0.39 -0.51 4.01 3.85 1hcfB1 GLU 43 H -0.06 0.10 -0.11 -0.55 8.60 7.99 1hcfB1 GLU 43 HA -0.04 0.19 0.98 -0.75 4.29 4.66 1hcfB1 GLU 43 HB2 -0.04 -0.04 -0.04 -0.04 2.09 1.92 1hcfB1 GLU 43 HB3 -0.03 0.06 -0.05 -0.04 1.99 1.93 1hcfB1 GLU 43 HG2 -0.02 0.16 -0.33 -0.04 2.34 2.11 1hcfB1 GLU 43 HG3 -0.03 -0.12 -0.34 -0.04 2.34 1.82 1hcfB1 VAL 44 H -0.05 0.65 0.21 -0.55 8.24 8.50 1hcfB1 VAL 44 HA -0.18 0.06 0.80 -0.75 4.13 4.06 1hcfB1 VAL 44 HB -0.06 -0.11 0.05 -0.04 2.12 1.96 1hcfB1 VAL 44 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.85 1hcfB1 VAL 44 HG23 0.22 0.05 -0.09 -0.04 0.95 1.08 1hcfB1 PRO 45 HA 0.02 0.01 0.35 -0.51 4.44 4.30 1hcfB1 PRO 45 HB2 0.23 0.04 -0.00 -0.04 2.28 2.51 1hcfB1 PRO 45 HB3 0.12 -0.00 0.13 -0.04 2.02 2.23 1hcfB1 PRO 45 HG2 0.37 -0.01 0.06 -0.04 2.03 2.42 1hcfB1 PRO 45 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1hcfB1 PRO 45 HD2 0.19 0.08 0.17 -0.04 3.68 4.07 1hcfB1 PRO 45 HD3 -0.29 0.10 0.20 -0.04 3.65 3.62 1hcfB1 ALA 46 H 0.04 0.00 0.16 -0.55 8.40 8.06 1hcfB1 ALA 46 HA 0.02 0.35 0.90 -0.75 4.34 4.85 1hcfB1 ALA 46 HB3 0.01 0.00 0.20 -0.04 1.41 1.58 1hcfB1 ALA 47 H 0.01 0.27 0.22 -0.55 8.40 8.36 1hcfB1 ALA 47 HA 0.01 0.17 0.66 -0.75 4.34 4.43 1hcfB1 ALA 47 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1hcfB1 SER 50 HA -0.01 -0.07 0.19 -0.75 4.49 3.85 1hcfB1 SER 50 HB2 -0.01 -0.00 -0.02 -0.04 3.95 3.88 1hcfB1 SER 50 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1hcfB1 PRO 51 HA -0.01 0.13 0.33 -0.51 4.44 4.38 1hcfB1 PRO 51 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.29 1hcfB1 PRO 51 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1hcfB1 PRO 51 HG2 -0.01 0.01 0.05 -0.04 2.03 2.03 1hcfB1 PRO 51 HG3 -0.01 0.04 0.03 -0.04 2.03 2.04 1hcfB1 PRO 51 HD2 -0.01 0.08 0.10 -0.04 3.68 3.81 1hcfB1 PRO 51 HD3 -0.01 0.09 0.14 -0.04 3.65 3.83 1hcfB1 LEU 52 H -0.01 0.01 -0.04 -0.55 8.37 7.79 1hcfB1 LEU 52 HA -0.00 -0.05 0.34 -0.75 4.35 3.89 1hcfB1 LEU 52 HB2 -0.00 0.56 0.42 -0.04 1.64 2.58 1hcfB1 LEU 52 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 1hcfB1 LEU 52 HG -0.02 0.03 -0.05 -0.04 1.64 1.56 1hcfB1 LEU 52 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.89 1hcfB1 LEU 52 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1hcfB1 ARG 53 H 0.02 0.07 0.15 -0.55 8.46 8.14 1hcfB1 ARG 53 HA 0.00 0.21 0.66 -0.75 4.34 4.45 1hcfB1 ARG 53 HB2 0.05 0.15 0.11 -0.04 1.90 2.16 1hcfB1 ARG 53 HB3 0.01 -0.08 0.17 -0.04 1.80 1.86 1hcfB1 GLN 54 H -0.02 0.61 0.21 -0.55 8.47 8.72 1hcfB1 GLN 54 HA -0.21 0.07 0.76 -0.75 4.36 4.23 1hcfB1 GLN 54 HB2 -0.10 -0.11 -0.16 -0.04 2.15 1.74 1hcfB1 GLN 54 HB3 -0.09 0.20 -0.01 -0.04 2.02 2.08 1hcfB1 GLN 54 HG2 -0.45 0.02 -0.20 -0.04 2.40 1.73 1hcfB1 GLN 54 HG3 -0.23 -0.02 0.03 -0.04 2.39 2.13 1hcfB1 GLN 54 HE21 -0.09 0.14 0.09 -0.04 6.97 7.07 1hcfB1 GLN 54 HE22 -0.07 0.33 -0.12 -0.04 7.69 7.79 1hcfB1 TYR 55 H -0.62 0.26 0.24 -0.55 8.29 7.62 1hcfB1 TYR 55 HA -0.27 0.19 0.67 -0.75 4.56 4.39 1hcfB1 TYR 55 HB2 0.05 -0.01 -0.05 -0.04 3.06 3.01 1hcfB1 TYR 55 HB3 -0.06 0.06 -0.08 -0.04 2.98 2.86 1hcfB1 TYR 55 HD2 0.09 0.04 -0.32 -0.04 7.15 6.92 1hcfB1 TYR 55 HE2 -0.58 -0.01 -0.07 -0.04 6.85 6.15 1hcfB1 PHE 56 H 0.38 0.50 0.34 -0.55 8.34 9.01 1hcfB1 PHE 56 HA 0.23 0.26 1.08 -0.75 4.62 5.44 1hcfB1 PHE 56 HB2 0.15 -0.05 -0.01 -0.04 3.15 3.19 1hcfB1 PHE 56 HB3 0.15 0.00 0.02 -0.04 3.06 3.19 1hcfB1 PHE 56 HD2 0.11 -0.02 -0.06 -0.04 7.28 7.28 1hcfB1 PHE 56 HE2 0.07 0.07 -0.16 -0.04 7.38 7.32 1hcfB1 PHE 56 HZ 0.05 -0.02 -0.16 -0.04 7.32 7.15 1hcfB1 PHE 57 H 0.49 0.24 0.14 -0.55 8.34 8.65 1hcfB1 PHE 57 HA -0.12 0.17 0.87 -0.75 4.62 4.80 1hcfB1 PHE 57 HB2 0.05 -0.01 0.03 -0.04 3.15 3.18 1hcfB1 PHE 57 HB3 0.04 0.00 0.21 -0.04 3.06 3.27 1hcfB1 PHE 57 HD2 -1.15 -0.01 -0.08 -0.04 7.28 6.00 1hcfB1 PHE 57 HE2 -0.44 -0.01 -0.09 -0.04 7.38 6.81 1hcfB1 PHE 57 HZ -0.21 -0.02 -0.06 -0.04 7.32 6.99 1hcfB1 GLU 58 H -0.33 0.52 0.28 -0.55 8.60 8.53 1hcfB1 GLU 58 HA -0.12 0.36 1.16 -0.75 4.29 4.94 1hcfB1 GLU 58 HB2 -0.08 -0.02 0.02 -0.04 2.09 1.97 1hcfB1 GLU 58 HB3 -0.08 -0.00 0.11 -0.04 1.99 1.97 1hcfB1 GLU 58 HG2 0.01 0.11 -0.15 -0.04 2.34 2.27 1hcfB1 GLU 58 HG3 0.11 -0.11 -0.31 -0.04 2.34 2.00 1hcfB1 THR 59 H -0.12 0.68 0.11 -0.55 8.28 8.40 1hcfB1 THR 59 HA -0.21 0.35 0.95 -0.75 4.39 4.73 1hcfB1 THR 59 HB -0.07 -0.10 -0.46 -0.04 4.32 3.65 1hcfB1 THR 59 HG23 -0.07 -0.02 -0.33 -0.04 1.22 0.76 1hcfB1 ARG 60 H -0.10 0.57 0.21 -0.55 8.46 8.59 1hcfB1 ARG 60 HA -0.05 0.16 0.85 -0.75 4.34 4.54 1hcfB1 ARG 60 HB2 -0.05 0.05 -0.03 -0.04 1.90 1.82 1hcfB1 ARG 60 HB3 -0.04 -0.01 0.10 -0.04 1.80 1.81 1hcfB1 ARG 60 HG2 -0.05 0.01 -0.20 -0.04 1.67 1.39 1hcfB1 ARG 60 HG3 -0.07 0.00 -0.23 -0.04 1.67 1.33 1hcfB1 ARG 60 HD2 -0.04 0.03 -0.06 -0.04 3.22 3.11 1hcfB1 ARG 60 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1hcfB1 CYS 61 H -0.03 0.10 0.08 -0.55 8.50 8.09 1hcfB1 CYS 61 HA -0.03 0.23 0.61 -0.75 4.58 4.64 1hcfB1 CYS 61 HB2 -0.02 -0.02 0.02 -0.04 2.97 2.90 1hcfB1 CYS 61 HB3 -0.02 0.03 -0.05 -0.04 2.97 2.89 1hcfB1 LYS 62 H -0.02 0.69 0.17 -0.55 8.42 8.71 1hcfB1 LYS 62 HA -0.02 -0.02 0.24 -0.75 4.32 3.76 1hcfB1 LYS 62 HB2 -0.02 -0.02 -0.10 -0.04 1.87 1.69 1hcfB1 LYS 62 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.78 1hcfB1 ALA 63 H -0.02 0.05 0.16 -0.55 8.40 8.05 1hcfB1 ALA 63 HA -0.01 0.06 0.43 -0.75 4.34 4.07 1hcfB1 ALA 63 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1hcfB1 ASP 64 H -0.01 0.39 0.16 -0.55 8.40 8.39 1hcfB1 ASP 64 HA -0.01 0.12 0.27 -0.75 4.63 4.26 1hcfB1 ASP 64 HB2 -0.01 0.09 -0.37 -0.04 2.71 2.38 1hcfB1 ASP 64 HB3 -0.01 -0.03 -0.06 -0.04 2.70 2.56 1hcfB1 ALA 66 HA -0.00 0.02 0.37 -0.75 4.34 3.98 1hcfB1 ALA 66 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 1hcfB1 GLU 67 H -0.00 0.19 0.06 -0.55 8.60 8.30 1hcfB1 GLU 67 HA -0.00 0.11 0.80 -0.75 4.29 4.45 1hcfB1 GLU 67 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 1hcfB1 GLU 67 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 1hcfB1 GLU 67 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.35 1hcfB1 GLU 67 HG3 -0.00 0.00 0.15 -0.04 2.34 2.45 1hcfB1 GLU 68 H -0.00 0.23 0.00 -0.55 8.60 8.29 1hcfB1 GLU 68 HA -0.00 0.02 0.19 -0.75 4.29 3.74 1hcfB1 GLU 68 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1hcfB1 GLU 68 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 1hcfB1 GLU 68 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1hcfB1 GLU 68 HG3 0.00 0.08 0.01 -0.04 2.34 2.39 1hcfB1 GLY 69 H 0.00 0.13 0.01 -0.55 8.43 8.02 1hcfB1 GLY 69 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 1hcfB1 GLY 69 HA3 0.00 0.21 0.87 -0.51 4.01 4.59 1hcfB1 GLY 70 H -0.00 0.23 -0.04 -0.55 8.43 8.07 1hcfB1 GLY 70 HA2 -0.00 0.05 0.38 -0.51 4.01 3.93 1hcfB1 GLY 70 HA3 -0.00 0.04 0.29 -0.51 4.01 3.83 1hcfB1 PRO 71 HA -0.00 0.10 0.46 -0.51 4.44 4.49 1hcfB1 PRO 71 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.19 1hcfB1 PRO 71 HB3 0.00 0.02 -0.10 -0.04 2.02 1.89 1hcfB1 PRO 71 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 1hcfB1 PRO 71 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 1hcfB1 PRO 71 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1hcfB1 PRO 71 HD3 0.00 0.16 0.23 -0.04 3.65 4.00 1hcfB1 GLY 72 H -0.00 0.67 0.24 -0.55 8.43 8.79 1hcfB1 GLY 72 HA2 -0.01 0.08 0.52 -0.51 4.01 4.09 1hcfB1 GLY 72 HA3 -0.01 0.10 0.60 -0.51 4.01 4.19 1hcfB1 ALA 73 H -0.01 0.23 -0.18 -0.55 8.40 7.90 1hcfB1 ALA 73 HA -0.01 0.12 0.86 -0.75 4.34 4.56 1hcfB1 ALA 73 HB3 -0.01 0.04 -0.09 -0.04 1.41 1.31 1hcfB1 GLY 74 H -0.01 0.34 0.12 -0.55 8.43 8.32 1hcfB1 GLY 74 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.83 1hcfB1 GLY 74 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 1hcfB1 GLY 75 H -0.01 0.20 0.34 -0.55 8.43 8.42 1hcfB1 GLY 75 HA2 -0.00 -0.03 0.41 -0.51 4.01 3.87 1hcfB1 GLY 75 HA3 -0.00 0.22 0.88 -0.51 4.01 4.59 1hcfB1 GLY 76 H -0.00 0.58 0.09 -0.55 8.43 8.54 1hcfB1 GLY 76 HA2 0.00 0.17 0.89 -0.51 4.01 4.56 1hcfB1 GLY 76 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 1hcfB1 GLY 77 H 0.01 0.10 0.13 -0.55 8.43 8.13 1hcfB1 GLY 77 HA2 0.01 0.23 0.32 -0.51 4.01 4.06 1hcfB1 GLY 77 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 1hcfB1 CYS 78 H 0.00 0.08 0.06 -0.55 8.50 8.09 1hcfB1 CYS 78 HA -0.01 0.18 0.82 -0.75 4.58 4.82 1hcfB1 CYS 78 HB2 -0.03 -0.04 -0.12 -0.04 2.97 2.75 1hcfB1 CYS 78 HB3 -0.02 0.11 -0.01 -0.04 2.97 3.01 1hcfB1 ARG 79 H -0.01 0.64 0.32 -0.55 8.46 8.85 1hcfB1 ARG 79 HA -0.00 0.01 0.48 -0.75 4.34 4.07 1hcfB1 ARG 79 HB2 -0.01 0.05 0.05 -0.04 1.90 1.95 1hcfB1 ARG 79 HB3 -0.01 0.04 0.16 -0.04 1.80 1.95 1hcfB1 ARG 79 HG2 -0.01 -0.02 -0.12 -0.04 1.67 1.48 1hcfB1 ARG 79 HG3 -0.00 -0.03 0.00 -0.04 1.67 1.59 1hcfB1 ARG 79 HD2 -0.01 0.10 -0.05 -0.04 3.22 3.22 1hcfB1 ARG 79 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 1hcfB1 GLY 80 H -0.00 0.15 0.17 -0.55 8.43 8.20 1hcfB1 GLY 80 HA2 0.00 0.01 0.31 -0.51 4.01 3.81 1hcfB1 GLY 80 HA3 -0.01 0.13 0.43 -0.51 4.01 4.05 1hcfB1 VAL 81 H 0.00 0.25 -0.33 -0.55 8.24 7.62 1hcfB1 VAL 81 HA -0.01 0.10 0.51 -0.75 4.13 3.97 1hcfB1 VAL 81 HB 0.02 0.05 -0.03 -0.04 2.12 2.12 1hcfB1 VAL 81 HG13 0.05 -0.01 -0.34 -0.04 0.97 0.63 1hcfB1 VAL 81 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.67 1hcfB1 ASP 82 H 0.13 0.15 0.11 -0.55 8.40 8.24 1hcfB1 ASP 82 HA 0.06 0.13 0.58 -0.75 4.63 4.65 1hcfB1 ASP 82 HB2 0.17 0.10 0.14 -0.04 2.71 3.08 1hcfB1 ASP 82 HB3 0.35 -0.06 0.21 -0.04 2.70 3.15 1hcfB1 ARG 83 H 0.03 0.29 0.24 -0.55 8.46 8.47 1hcfB1 ARG 83 HA 0.08 0.38 0.48 -0.75 4.34 4.52 1hcfB1 ARG 83 HB2 0.00 -0.04 0.14 -0.04 1.90 1.97 1hcfB1 ARG 83 HB3 0.01 0.04 0.08 -0.04 1.80 1.89 1hcfB1 ARG 83 HG2 0.03 0.02 0.09 -0.04 1.67 1.77 1hcfB1 ARG 83 HG3 0.05 -0.01 0.01 -0.04 1.67 1.68 1hcfB1 ARG 83 HD2 0.02 0.00 0.06 -0.04 3.22 3.27 1hcfB1 ARG 83 HD3 0.01 -0.02 0.10 -0.04 3.22 3.27 1hcfB1 ARG 84 H -0.11 0.00 -0.35 -0.55 8.46 7.45 1hcfB1 ARG 84 HA -0.15 0.13 0.38 -0.75 4.34 3.95 1hcfB1 ARG 84 HB2 -0.68 -0.05 0.00 -0.04 1.90 1.13 1hcfB1 ARG 84 HB3 -0.49 0.02 0.02 -0.04 1.80 1.32 1hcfB1 ARG 84 HG2 -0.12 0.06 0.02 -0.04 1.67 1.58 1hcfB1 ARG 84 HG3 -0.13 -0.07 0.03 -0.04 1.67 1.46 1hcfB1 ARG 84 HD2 -0.11 0.02 0.00 -0.04 3.22 3.09 1hcfB1 ARG 84 HD3 -0.07 0.02 0.00 -0.04 3.22 3.14 1hcfB1 HIS 85 H -0.13 0.24 -0.26 -0.55 8.41 7.72 1hcfB1 HIS 85 HA -0.26 0.23 0.91 -0.75 4.63 4.75 1hcfB1 HIS 85 HB2 -0.48 0.05 0.01 -0.04 3.26 2.80 1hcfB1 HIS 85 HB3 -0.68 -0.10 0.14 -0.04 3.20 2.52 1hcfB1 HIS 85 HD2 0.04 0.02 -0.02 -0.04 6.97 6.96 1hcfB1 HIS 85 HE1 -0.04 0.03 -0.04 -0.04 7.75 7.65 1hcfB1 TRP 86 H 0.15 0.36 0.12 -0.55 7.97 8.05 1hcfB1 TRP 86 HA 0.03 0.27 1.02 -0.75 4.62 5.18 1hcfB1 TRP 86 HB2 0.02 -0.02 -0.17 -0.04 3.23 3.02 1hcfB1 TRP 86 HB3 0.02 -0.04 -0.12 -0.04 3.23 3.05 1hcfB1 TRP 86 HD1 0.06 0.05 0.01 -0.04 7.22 7.30 1hcfB1 TRP 86 HE1 0.07 0.01 -0.04 -0.04 10.20 10.20 1hcfB1 TRP 86 HE3 0.02 -0.08 -0.29 -0.04 7.59 7.20 1hcfB1 TRP 86 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 1hcfB1 TRP 86 HZ3 0.01 -0.02 -0.05 -0.04 7.13 7.03 1hcfB1 TRP 86 HH2 0.00 0.03 -0.01 -0.04 7.19 7.16 1hcfB1 VAL 87 H 0.28 0.55 0.22 -0.55 8.24 8.74 1hcfB1 VAL 87 HA 0.10 0.10 0.78 -0.75 4.13 4.35 1hcfB1 VAL 87 HB 0.10 0.14 0.17 -0.04 2.12 2.48 1hcfB1 VAL 87 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.81 1hcfB1 VAL 87 HG23 0.05 -0.00 -0.08 -0.04 0.95 0.88 1hcfB1 SER 88 H 0.07 0.13 0.11 -0.55 8.46 8.22 1hcfB1 SER 88 HA 0.04 0.42 1.14 -0.75 4.49 5.34 1hcfB1 SER 88 HB2 -0.01 0.01 0.09 -0.04 3.95 3.99 1hcfB1 SER 88 HB3 0.01 -0.05 -0.13 -0.04 3.93 3.72 1hcfB1 GLU 89 H -0.00 0.35 0.27 -0.55 8.60 8.67 1hcfB1 GLU 89 HA 0.00 0.43 0.60 -0.75 4.29 4.57 1hcfB1 GLU 89 HB2 0.01 0.07 -0.32 -0.04 2.09 1.80 1hcfB1 GLU 89 HB3 0.00 -0.07 -0.07 -0.04 1.99 1.81 1hcfB1 GLU 89 HG2 -0.00 0.06 -0.26 -0.04 2.34 2.10 1hcfB1 GLU 89 HG3 0.00 0.08 -0.12 -0.04 2.34 2.27 1hcfB1 CYS 90 H -0.01 0.40 0.13 -0.55 8.50 8.48 1hcfB1 CYS 90 HA -0.02 0.21 0.72 -0.75 4.58 4.74 1hcfB1 CYS 90 HB2 -0.01 -0.02 -0.08 -0.04 2.97 2.81 1hcfB1 CYS 90 HB3 -0.02 -0.00 -0.16 -0.04 2.97 2.74 1hcfB1 LYS 91 H -0.02 0.86 0.38 -0.55 8.42 9.08 1hcfB1 LYS 91 HA -0.02 0.16 0.99 -0.75 4.32 4.70 1hcfB1 LYS 91 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.80 1hcfB1 LYS 91 HB3 -0.02 0.10 0.04 -0.04 1.79 1.87 1hcfB1 LYS 91 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 1hcfB1 LYS 91 HG3 -0.01 0.00 -0.36 -0.04 1.46 1.05 1hcfB1 LYS 91 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 1hcfB1 LYS 91 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1hcfB1 LYS 91 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1hcfB1 LYS 91 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1hcfB1 ALA 92 H -0.02 0.13 0.19 -0.55 8.40 8.15 1hcfB1 ALA 92 HA -0.03 0.18 0.79 -0.75 4.34 4.52 1hcfB1 ALA 92 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.46 1hcfB1 LYS 93 H -0.04 0.77 0.42 -0.55 8.42 9.02 1hcfB1 LYS 93 HA -0.04 0.13 0.84 -0.75 4.32 4.49 1hcfB1 LYS 93 HB2 -0.03 -0.02 -0.18 -0.04 1.87 1.60 1hcfB1 LYS 93 HB3 -0.03 -0.07 -0.01 -0.04 1.79 1.64 1hcfB1 LYS 93 HG2 -0.03 0.02 0.02 -0.04 1.46 1.42 1hcfB1 LYS 93 HG3 -0.03 -0.03 -0.09 -0.04 1.46 1.27 1hcfB1 LYS 93 HD2 -0.02 -0.07 -0.27 -0.04 1.69 1.28 1hcfB1 LYS 93 HD3 -0.04 0.11 -0.59 -0.04 1.68 1.12 1hcfB1 LYS 93 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1hcfB1 LYS 93 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 1hcfB1 GLN 94 H -0.07 0.17 0.15 -0.55 8.47 8.18 1hcfB1 GLN 94 HA -0.07 0.23 1.26 -0.75 4.36 5.03 1hcfB1 GLN 94 HB2 -0.14 -0.03 0.00 -0.04 2.15 1.94 1hcfB1 GLN 94 HB3 -0.15 0.05 0.07 -0.04 2.02 1.95 1hcfB1 GLN 94 HG2 -0.07 -0.01 -0.36 -0.04 2.40 1.91 1hcfB1 GLN 94 HG3 -0.07 -0.02 -0.20 -0.04 2.39 2.06 1hcfB1 GLN 94 HE21 -0.06 0.03 -0.15 -0.04 6.97 6.75 1hcfB1 GLN 94 HE22 -0.06 -0.07 -0.28 -0.04 7.69 7.24 1hcfB1 SER 95 H -0.11 0.50 0.40 -0.55 8.46 8.71 1hcfB1 SER 95 HA -0.14 0.13 0.69 -0.75 4.49 4.42 1hcfB1 SER 95 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 1hcfB1 SER 95 HB3 -0.02 0.03 -0.15 -0.04 3.93 3.75 1hcfB1 TYR 96 H 0.15 0.14 0.15 -0.55 8.29 8.18 1hcfB1 TYR 96 HA 0.14 0.40 0.95 -0.75 4.56 5.30 1hcfB1 TYR 96 HB2 0.01 -0.02 0.05 -0.04 3.06 3.06 1hcfB1 TYR 96 HB3 0.46 -0.04 -0.11 -0.04 2.98 3.25 1hcfB1 TYR 96 HD2 0.07 -0.00 -0.36 -0.04 7.15 6.81 1hcfB1 TYR 96 HE2 0.02 0.03 -0.25 -0.04 6.85 6.61 1hcfB1 VAL 97 H 0.36 0.68 0.36 -0.55 8.24 9.09 1hcfB1 VAL 97 HA 0.45 0.11 0.71 -0.75 4.13 4.64 1hcfB1 VAL 97 HB 0.23 0.06 0.02 -0.04 2.12 2.39 1hcfB1 VAL 97 HG13 0.20 -0.00 -0.10 -0.04 0.97 1.02 1hcfB1 VAL 97 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.86 1hcfB1 ARG 98 H -0.22 0.13 0.12 -0.55 8.46 7.94 1hcfB1 ARG 98 HA -0.63 0.15 0.58 -0.75 4.34 3.68 1hcfB1 ARG 98 HB2 -1.53 -0.02 0.07 -0.04 1.90 0.37 1hcfB1 ARG 98 HB3 -0.52 0.03 0.01 -0.04 1.80 1.28 1hcfB1 ARG 98 HG2 -0.34 -0.03 -0.18 -0.04 1.67 1.08 1hcfB1 ARG 98 HG3 -1.91 -0.06 -0.24 -0.04 1.67 -0.58 1hcfB1 ARG 98 HD2 -0.69 0.01 -0.06 -0.04 3.22 2.44 1hcfB1 ARG 98 HD3 -0.74 0.01 -0.10 -0.04 3.22 2.36 1hcfB1 ALA 99 H 0.02 0.74 0.42 -0.55 8.40 9.03 1hcfB1 ALA 99 HA 0.38 0.17 0.89 -0.75 4.34 5.02 1hcfB1 ALA 99 HB3 0.26 0.03 -0.14 -0.04 1.41 1.52 1hcfB1 LEU 100 H -0.26 0.20 0.12 -0.55 8.37 7.88 1hcfB1 LEU 100 HA -0.77 -0.00 0.39 -0.75 4.35 3.22 1hcfB1 LEU 100 HB2 -1.18 -0.02 0.13 -0.04 1.64 0.52 1hcfB1 LEU 100 HB3 -0.40 0.06 0.14 -0.04 1.64 1.40 1hcfB1 LEU 100 HG -0.37 0.01 -0.10 -0.04 1.64 1.14 1hcfB1 LEU 100 HD13 -0.89 -0.02 -0.05 -0.04 0.93 -0.08 1hcfB1 LEU 100 HD23 -0.32 0.07 0.11 -0.04 0.89 0.71 1hcfB1 THR 101 H -0.21 0.59 0.37 -0.55 8.28 8.48 1hcfB1 THR 101 HA -0.07 0.14 1.09 -0.75 4.39 4.80 1hcfB1 THR 101 HB -0.01 -0.04 0.01 -0.04 4.32 4.23 1hcfB1 THR 101 HG23 0.01 -0.02 -0.48 -0.04 1.22 0.68 1hcfB1 ALA 102 H -0.03 0.58 0.31 -0.55 8.40 8.72 1hcfB1 ALA 102 HA -0.04 0.36 0.65 -0.75 4.34 4.57 1hcfB1 ALA 102 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 1hcfB1 ASP 103 H -0.01 0.37 0.02 -0.55 8.40 8.23 1hcfB1 ASP 103 HA 0.01 0.21 0.75 -0.75 4.63 4.85 1hcfB1 ASP 103 HB2 0.01 -0.08 0.19 -0.04 2.71 2.79 1hcfB1 ASP 103 HB3 0.01 0.11 0.05 -0.04 2.70 2.82 1hcfB1 ALA 104 H 0.01 0.20 0.19 -0.55 8.40 8.24 1hcfB1 ALA 104 HA 0.00 0.15 0.42 -0.75 4.34 4.16 1hcfB1 ALA 104 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1hcfB1 GLN 105 H 0.00 -0.00 -0.29 -0.55 8.47 7.64 1hcfB1 GLN 105 HA 0.00 0.21 0.63 -0.75 4.36 4.45 1hcfB1 GLN 105 HB2 0.00 -0.08 -0.00 -0.04 2.15 2.03 1hcfB1 GLN 105 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 1hcfB1 GLN 105 HG2 0.01 -0.09 0.04 -0.04 2.40 2.31 1hcfB1 GLN 105 HG3 0.01 0.05 0.02 -0.04 2.39 2.42 1hcfB1 GLN 105 HE21 0.01 0.07 -0.05 -0.04 6.97 6.96 1hcfB1 GLN 105 HE22 0.01 -0.07 0.01 -0.04 7.69 7.59 1hcfB1 GLY 106 H -0.00 0.55 -0.58 -0.55 8.43 7.84 1hcfB1 GLY 106 HA2 -0.01 0.10 0.24 -0.51 4.01 3.83 1hcfB1 GLY 106 HA3 -0.01 0.12 0.41 -0.51 4.01 4.01 1hcfB1 ARG 107 H -0.01 -0.05 -0.52 -0.55 8.46 7.33 1hcfB1 ARG 107 HA -0.02 0.06 0.43 -0.75 4.34 4.05 1hcfB1 ARG 107 HB2 -0.00 -0.16 0.07 -0.04 1.90 1.77 1hcfB1 ARG 107 HB3 -0.01 0.12 -0.06 -0.04 1.80 1.82 1hcfB1 ARG 107 HG2 -0.00 0.05 0.02 -0.04 1.67 1.70 1hcfB1 ARG 107 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.62 1hcfB1 ARG 107 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1hcfB1 ARG 107 HD3 0.00 0.03 -0.00 -0.04 3.22 3.21 1hcfB1 VAL 108 H -0.03 0.08 0.27 -0.55 8.24 8.00 1hcfB1 VAL 108 HA -0.07 0.41 0.89 -0.75 4.13 4.61 1hcfB1 VAL 108 HB -0.06 -0.07 0.18 -0.04 2.12 2.12 1hcfB1 VAL 108 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.66 1hcfB1 VAL 108 HG23 -0.07 0.03 0.04 -0.04 0.95 0.92 1hcfB1 GLY 109 H -0.15 0.50 0.37 -0.55 8.43 8.60 1hcfB1 GLY 109 HA2 -0.13 -0.02 0.38 -0.51 4.01 3.73 1hcfB1 GLY 109 HA3 -0.03 0.11 0.46 -0.51 4.01 4.04 1hcfB1 TRP 110 H 0.09 0.11 0.15 -0.55 7.97 7.77 1hcfB1 TRP 110 HA -0.11 0.16 0.40 -0.75 4.62 4.33 1hcfB1 TRP 110 HB2 -0.12 -0.02 0.09 -0.04 3.23 3.15 1hcfB1 TRP 110 HB3 -0.25 -0.01 -0.10 -0.04 3.23 2.83 1hcfB1 TRP 110 HD1 -0.05 -0.01 0.05 -0.04 7.22 7.17 1hcfB1 TRP 110 HE1 -0.04 0.03 0.00 -0.04 10.20 10.15 1hcfB1 TRP 110 HE3 -0.17 -0.05 -0.46 -0.04 7.59 6.87 1hcfB1 TRP 110 HZ2 -0.05 0.04 0.01 -0.04 7.44 7.40 1hcfB1 TRP 110 HZ3 -0.08 0.12 -0.06 -0.04 7.13 7.08 1hcfB1 TRP 110 HH2 -0.07 0.06 -0.00 -0.04 7.19 7.14 1hcfB1 ARG 111 H 0.04 0.66 0.41 -0.55 8.46 9.02 1hcfB1 ARG 111 HA -0.02 0.12 0.73 -0.75 4.34 4.42 1hcfB1 ARG 111 HB2 0.03 0.05 -0.09 -0.04 1.90 1.84 1hcfB1 ARG 111 HB3 0.07 -0.08 -0.04 -0.04 1.80 1.71 1hcfB1 ARG 111 HG2 0.04 0.09 -0.17 -0.04 1.67 1.59 1hcfB1 ARG 111 HG3 0.00 0.17 -0.56 -0.04 1.67 1.24 1hcfB1 ARG 111 HD2 0.02 -0.01 -0.22 -0.04 3.22 2.98 1hcfB1 ARG 111 HD3 0.05 -0.08 -0.12 -0.04 3.22 3.03 1hcfB1 TRP 112 H 0.18 0.13 0.12 -0.55 7.97 7.86 1hcfB1 TRP 112 HA 0.11 0.18 0.58 -0.75 4.62 4.73 1hcfB1 TRP 112 HB2 -0.13 -0.09 0.18 -0.04 3.23 3.15 1hcfB1 TRP 112 HB3 -0.15 0.04 -0.05 -0.04 3.23 3.03 1hcfB1 TRP 112 HD1 -0.03 -0.00 0.01 -0.04 7.22 7.15 1hcfB1 TRP 112 HE1 -0.02 0.03 -0.06 -0.04 10.20 10.12 1hcfB1 TRP 112 HE3 0.13 -0.01 -0.43 -0.04 7.59 7.24 1hcfB1 TRP 112 HZ2 -0.03 0.03 -0.05 -0.04 7.44 7.34 1hcfB1 TRP 112 HZ3 0.07 0.09 -0.14 -0.04 7.13 7.11 1hcfB1 TRP 112 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 1hcfB1 ILE 113 H 0.25 0.66 0.34 -0.55 8.25 8.95 1hcfB1 ILE 113 HA 0.25 0.20 0.95 -0.75 4.18 4.82 1hcfB1 ILE 113 HB 0.02 -0.01 -0.07 -0.04 1.89 1.78 1hcfB1 ILE 113 HG12 0.02 0.15 0.07 -0.04 1.49 1.69 1hcfB1 ILE 113 HG13 -0.11 -0.02 -0.27 -0.04 1.21 0.76 1hcfB1 ILE 113 HG23 0.06 0.00 -0.40 -0.04 0.93 0.56 1hcfB1 ILE 113 HD13 -0.22 -0.00 -0.20 -0.04 0.88 0.41 1hcfB1 ARG 114 H 0.07 0.49 0.28 -0.55 8.46 8.74 1hcfB1 ARG 114 HA -0.18 0.35 0.92 -0.75 4.34 4.67 1hcfB1 ARG 114 HB2 -0.21 -0.02 -0.02 -0.04 1.90 1.61 1hcfB1 ARG 114 HB3 -0.51 -0.03 -0.06 -0.04 1.80 1.16 1hcfB1 ARG 114 HG2 -0.01 0.04 0.30 -0.04 1.67 1.96 1hcfB1 ARG 114 HG3 -0.06 -0.05 0.01 -0.04 1.67 1.52 1hcfB1 ARG 114 HD2 0.12 0.01 -0.14 -0.04 3.22 3.16 1hcfB1 ARG 114 HD3 0.05 -0.06 -0.07 -0.04 3.22 3.10 1hcfB1 ILE 115 H -0.11 0.53 0.40 -0.55 8.25 8.52 1hcfB1 ILE 115 HA -0.10 0.12 0.70 -0.75 4.18 4.15 1hcfB1 ILE 115 HB -0.09 -0.03 0.06 -0.04 1.89 1.78 1hcfB1 ILE 115 HG12 -0.04 0.05 -0.05 -0.04 1.49 1.40 1hcfB1 ILE 115 HG13 -0.03 -0.03 -0.39 -0.04 1.21 0.72 1hcfB1 ILE 115 HG23 -0.34 0.01 -0.29 -0.04 0.93 0.27 1hcfB1 ILE 115 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 1hcfB1 ASP 116 H -0.06 0.13 0.15 -0.55 8.40 8.07 1hcfB1 ASP 116 HA -0.06 0.15 0.75 -0.75 4.63 4.72 1hcfB1 ASP 116 HB2 -0.06 -0.10 0.11 -0.04 2.71 2.62 1hcfB1 ASP 116 HB3 -0.05 0.22 0.15 -0.04 2.70 2.97 1hcfB1 THR 117 H -0.04 0.57 0.52 -0.55 8.28 8.78 1hcfB1 THR 117 HA -0.02 0.14 1.10 -0.75 4.39 4.87 1hcfB1 THR 117 HB 0.04 -0.02 0.14 -0.04 4.32 4.45 1hcfB1 THR 117 HG23 0.04 0.03 -0.17 -0.04 1.22 1.07 1hcfB1 ALA 118 H -0.04 0.29 0.33 -0.55 8.40 8.44 1hcfB1 ALA 118 HA -0.03 0.05 0.34 -0.75 4.34 3.95 1hcfB1 ALA 118 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.34 1hcfB1 CYS 119 H -0.03 0.26 0.05 -0.55 8.50 8.23 1hcfB1 CYS 119 HA -0.03 0.23 0.85 -0.75 4.58 4.88 1hcfB1 CYS 119 HB2 -0.03 -0.03 -0.41 -0.04 2.97 2.45 1hcfB1 CYS 119 HB3 -0.03 0.02 -0.13 -0.04 2.97 2.79 1hcfB1 VAL 120 H -0.03 0.80 0.23 -0.55 8.24 8.70 1hcfB1 VAL 120 HA -0.03 0.18 1.00 -0.75 4.13 4.53 1hcfB1 VAL 120 HB -0.03 0.01 0.05 -0.04 2.12 2.10 1hcfB1 VAL 120 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.62 1hcfB1 VAL 120 HG23 -0.03 0.02 -0.23 -0.04 0.95 0.67 1hcfB1 CYS 121 H -0.04 0.14 0.14 -0.55 8.50 8.19 1hcfB1 CYS 121 HA -0.03 0.26 0.90 -0.75 4.58 4.95 1hcfB1 CYS 121 HB2 -0.04 -0.04 -0.06 -0.04 2.97 2.78 1hcfB1 CYS 121 HB3 -0.07 -0.01 0.05 -0.04 2.97 2.91 1hcfB1 THR 122 H -0.03 0.49 0.34 -0.55 8.28 8.53 1hcfB1 THR 122 HA -0.06 0.18 1.03 -0.75 4.39 4.79 1hcfB1 THR 122 HB -0.01 0.03 0.09 -0.04 4.32 4.38 1hcfB1 THR 122 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 1hcfB1 LEU 123 H -0.05 0.14 0.17 -0.55 8.37 8.09 1hcfB1 LEU 123 HA 0.03 0.32 1.07 -0.75 4.35 5.01 1hcfB1 LEU 123 HB2 -0.19 0.00 0.01 -0.04 1.64 1.43 1hcfB1 LEU 123 HB3 -0.07 -0.06 -0.00 -0.04 1.64 1.47 1hcfB1 LEU 123 HG -0.27 -0.04 -0.31 -0.04 1.64 0.98 1hcfB1 LEU 123 HD13 -1.00 0.00 -0.07 -0.04 0.93 -0.17 1hcfB1 LEU 123 HD23 -0.35 0.02 -0.19 -0.04 0.89 0.32 1hcfB1 LEU 124 H 0.37 0.15 0.12 -0.55 8.37 8.47 1hcfB1 LEU 124 HA 0.19 0.02 0.60 -0.75 4.35 4.41 1hcfB1 LEU 124 HB2 0.12 0.08 0.12 -0.04 1.64 1.91 1hcfB1 LEU 124 HB3 0.09 0.07 0.07 -0.04 1.64 1.83 1hcfB1 LEU 124 HG 0.07 0.15 -0.26 -0.04 1.64 1.56 1hcfB1 LEU 124 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1hcfB1 LEU 124 HD23 0.07 -0.02 0.12 -0.04 0.89 1.01 1hcfB1 SER 125 H 0.21 0.09 0.14 -0.55 8.46 8.35 1hcfB1 SER 125 HA -0.39 0.16 0.59 -0.75 4.49 4.09 1hcfB1 SER 125 HB2 -0.20 -0.03 0.16 -0.04 3.95 3.84 1hcfB1 SER 125 HB3 -0.10 0.04 0.07 -0.04 3.93 3.90 1hcfB1 ARG 126 H -0.32 -0.12 0.43 -0.55 8.46 7.90 1hcfB1 ARG 126 HA -0.06 0.09 0.57 -0.75 4.34 4.18 1hcfB1 ARG 126 HB2 -0.02 0.06 -0.10 -0.04 1.90 1.80 1hcfB1 ARG 126 HB3 -0.05 -0.05 -0.39 -0.04 1.80 1.27 1hcfB1 ARG 126 HG2 -0.04 0.03 -0.01 -0.04 1.67 1.61 1hcfB1 ARG 126 HG3 -0.02 -0.04 -0.00 -0.04 1.67 1.56 1hcfB1 ARG 126 HD2 -0.00 -0.04 -0.19 -0.04 3.22 2.95 1hcfB1 ARG 126 HD3 -0.03 -0.02 -0.45 -0.04 3.22 2.68 1hcfB1 THR 127 H -0.31 -0.28 0.33 -0.55 8.28 7.47 1hcfB1 THR 127 HA -0.01 0.17 0.44 -0.75 4.39 4.24 1hcfB1 THR 127 HB -0.27 0.02 0.01 -0.04 4.32 4.04 1hcfB1 THR 127 HG23 -0.43 -0.08 0.11 -0.04 1.22 0.78 1hcfB1 GLY 128 H -0.07 0.06 0.10 -0.55 8.43 7.98 1hcfB1 GLY 128 HA2 -0.05 0.30 0.75 -0.51 4.01 4.50 1hcfB1 GLY 128 HA3 -0.03 0.05 0.20 -0.51 4.01 3.73