============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 2 1.000 17.725 31.993 29.439 -99.200 -91.000 PHE 4 1.000 11.712 24.885 23.555 -99.200 -91.000 HIS 7 0.900 5.938 29.287 22.483 -99.200 -91.000 PHE 15 1.000 17.895 22.468 35.220 -99.200 -91.000 PHE 22 1.000 17.654 27.738 26.871 -99.200 -91.000 HIS 34 0.900 10.109 15.439 29.631 -99.200 -91.000 PHE 46 1.000 22.842 17.009 17.058 -99.200 -91.000 HIS 47 0.900 20.715 20.207 9.160 -99.200 -91.000 PHE 58 1.000 23.817 15.939 22.690 -99.200 -91.000 HIS 71 0.900 15.595 17.550 43.024 -99.200 -91.000 PHE 72 1.000 13.123 15.866 39.696 -99.200 -91.000 HIS 73 0.900 15.135 10.517 45.860 -99.200 -91.000 PHE 79 1.000 20.853 11.474 29.017 -99.200 -91.000 HIS 93 0.900 16.029 26.170 20.228 -99.200 -91.000 HIS 97 0.900 12.011 15.974 24.672 -99.200 -91.000 TRP 106 1.040 -0.611 23.010 33.314 -99.200 -91.000 TRP6 106 1.020 -1.356 24.068 35.309 -99.200 -91.000 TYR 122 0.840 20.666 18.550 43.446 -99.200 -91.000 PHE 123 1.000 23.183 21.754 37.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fhiA1 SER 2 HA -0.13 -0.07 0.08 -0.75 4.49 3.62 2fhiA1 SER 2 HB2 -0.44 0.02 0.06 -0.04 3.95 3.54 2fhiA1 SER 2 HB3 -0.18 -0.03 0.07 -0.04 3.93 3.75 2fhiA1 PHE 3 H 0.04 0.30 0.12 -0.55 8.34 8.25 2fhiA1 PHE 3 HA -0.30 0.13 0.85 -0.75 4.62 4.56 2fhiA1 PHE 3 HB2 -0.27 0.00 0.09 -0.04 3.15 2.94 2fhiA1 PHE 3 HB3 -0.95 0.04 -0.07 -0.04 3.06 2.03 2fhiA1 PHE 3 HD2 -0.82 0.16 -0.06 -0.04 7.28 6.51 2fhiA1 PHE 3 HE2 -0.21 -0.04 -0.03 -0.04 7.38 7.05 2fhiA1 PHE 3 HZ -0.14 -0.03 -0.05 -0.04 7.32 7.05 2fhiA1 ARG 4 H 0.00 0.22 0.14 -0.55 8.46 8.26 2fhiA1 ARG 4 HA 0.12 0.26 0.77 -0.75 4.34 4.74 2fhiA1 ARG 4 HB2 0.18 0.04 0.06 -0.04 1.90 2.14 2fhiA1 ARG 4 HB3 0.13 0.07 0.01 -0.04 1.80 1.96 2fhiA1 ARG 4 HG2 0.03 -0.01 -0.09 -0.04 1.67 1.56 2fhiA1 ARG 4 HG3 0.00 -0.01 0.00 -0.04 1.67 1.62 2fhiA1 ARG 4 HD2 0.09 0.02 0.05 -0.04 3.22 3.34 2fhiA1 ARG 4 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 2fhiA1 PHE 5 H 0.23 0.49 -0.12 -0.55 8.34 8.39 2fhiA1 PHE 5 HA -0.35 0.17 0.62 -0.75 4.62 4.30 2fhiA1 PHE 5 HB2 0.09 0.09 -0.33 -0.04 3.15 2.96 2fhiA1 PHE 5 HB3 0.09 -0.05 -0.06 -0.04 3.06 2.99 2fhiA1 PHE 5 HD2 -0.24 0.03 -0.08 -0.04 7.28 6.96 2fhiA1 PHE 5 HE2 -0.09 0.02 -0.13 -0.04 7.38 7.14 2fhiA1 PHE 5 HZ -0.07 -0.01 -0.09 -0.04 7.32 7.11 2fhiA1 GLY 6 H 0.35 0.22 -0.10 -0.55 8.43 8.35 2fhiA1 GLY 6 HA2 0.02 0.11 0.18 -0.51 4.01 3.81 2fhiA1 GLY 6 HA3 -0.14 0.01 0.52 -0.51 4.01 3.89 2fhiA1 GLN 7 H -0.17 0.13 0.15 -0.55 8.47 8.03 2fhiA1 GLN 7 HA -0.06 0.26 0.86 -0.75 4.36 4.66 2fhiA1 GLN 7 HB2 -0.25 -0.01 0.09 -0.04 2.15 1.94 2fhiA1 GLN 7 HB3 -0.15 0.01 0.17 -0.04 2.02 2.00 2fhiA1 GLN 7 HG2 -0.07 -0.07 -0.11 -0.04 2.40 2.11 2fhiA1 GLN 7 HG3 -0.07 -0.00 -0.00 -0.04 2.39 2.27 2fhiA1 GLN 7 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.86 2fhiA1 GLN 7 HE22 -0.02 -0.05 -0.18 -0.04 7.69 7.39 2fhiA1 HIS 8 H 0.06 0.27 -0.33 -0.55 8.41 7.86 2fhiA1 HIS 8 HA 0.06 0.20 0.94 -0.75 4.63 5.07 2fhiA1 HIS 8 HB2 0.16 0.06 -0.09 -0.04 3.26 3.36 2fhiA1 HIS 8 HB3 0.10 0.02 0.03 -0.04 3.20 3.31 2fhiA1 HIS 8 HD2 0.02 0.10 0.03 -0.04 6.97 7.08 2fhiA1 HIS 8 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.71 2fhiA1 LEU 9 H 0.17 0.17 0.14 -0.55 8.37 8.30 2fhiA1 LEU 9 HA 0.11 0.32 0.82 -0.75 4.35 4.85 2fhiA1 LEU 9 HB2 0.07 -0.06 0.04 -0.04 1.64 1.65 2fhiA1 LEU 9 HB3 0.06 -0.02 -0.05 -0.04 1.64 1.60 2fhiA1 LEU 9 HG 0.01 0.06 -0.09 -0.04 1.64 1.58 2fhiA1 LEU 9 HD13 0.02 0.04 -0.25 -0.04 0.93 0.70 2fhiA1 LEU 9 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 2fhiA1 ILE 10 H 0.13 0.85 0.25 -0.55 8.25 8.93 2fhiA1 ILE 10 HA 0.07 0.05 0.79 -0.75 4.18 4.34 2fhiA1 ILE 10 HB 0.13 0.01 0.03 -0.04 1.89 2.02 2fhiA1 ILE 10 HG12 0.21 0.07 -0.31 -0.04 1.49 1.42 2fhiA1 ILE 10 HG13 0.04 0.01 -0.21 -0.04 1.21 1.01 2fhiA1 ILE 10 HG23 -0.03 0.01 -0.30 -0.04 0.93 0.57 2fhiA1 ILE 10 HD13 0.08 0.01 -0.24 -0.04 0.88 0.68 2fhiA1 LYS 11 H 0.04 0.12 0.10 -0.55 8.42 8.12 2fhiA1 LYS 11 HA 0.07 0.18 0.39 -0.75 4.32 4.21 2fhiA1 LYS 11 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 2fhiA1 LYS 11 HB3 0.02 -0.14 -0.03 -0.04 1.79 1.60 2fhiA1 LYS 11 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 2fhiA1 LYS 11 HG3 0.04 0.06 0.02 -0.04 1.46 1.54 2fhiA1 LYS 11 HD2 0.03 0.03 0.05 -0.04 1.69 1.76 2fhiA1 LYS 11 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 2fhiA1 LYS 11 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2fhiA1 LYS 11 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2fhiA1 PRO 12 HA -0.03 0.11 0.33 -0.51 4.44 4.34 2fhiA1 PRO 12 HB2 0.06 -0.02 0.03 -0.04 2.28 2.32 2fhiA1 PRO 12 HB3 0.16 0.06 0.09 -0.04 2.02 2.29 2fhiA1 PRO 12 HG2 0.08 0.00 0.08 -0.04 2.03 2.15 2fhiA1 PRO 12 HG3 0.25 0.14 0.09 -0.04 2.03 2.47 2fhiA1 PRO 12 HD2 0.06 0.00 0.19 -0.04 3.68 3.89 2fhiA1 PRO 12 HD3 0.10 0.33 0.26 -0.04 3.65 4.31 2fhiA1 SER 13 H 0.02 0.02 -0.47 -0.55 8.46 7.48 2fhiA1 SER 13 HA 0.00 0.08 0.30 -0.75 4.49 4.12 2fhiA1 SER 13 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2fhiA1 SER 13 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 2fhiA1 VAL 14 H -0.03 0.53 -0.31 -0.55 8.24 7.87 2fhiA1 VAL 14 HA -0.01 0.21 0.81 -0.75 4.13 4.39 2fhiA1 VAL 14 HB -0.05 -0.06 0.08 -0.04 2.12 2.06 2fhiA1 VAL 14 HG13 -0.04 -0.04 -0.19 -0.04 0.97 0.66 2fhiA1 VAL 14 HG23 -0.06 0.06 -0.10 -0.04 0.95 0.81 2fhiA1 VAL 15 H -0.09 0.69 -0.20 -0.55 8.24 8.09 2fhiA1 VAL 15 HA -0.18 0.12 0.91 -0.75 4.13 4.23 2fhiA1 VAL 15 HB -0.34 0.10 0.18 -0.04 2.12 2.02 2fhiA1 VAL 15 HG13 -0.56 -0.02 -0.05 -0.04 0.97 0.30 2fhiA1 VAL 15 HG23 -0.76 -0.01 -0.18 -0.04 0.95 -0.05 2fhiA1 PHE 16 H -0.27 0.35 0.20 -0.55 8.34 8.06 2fhiA1 PHE 16 HA -0.08 0.30 1.05 -0.75 4.62 5.14 2fhiA1 PHE 16 HB2 0.01 0.04 0.05 -0.04 3.15 3.20 2fhiA1 PHE 16 HB3 -0.05 -0.05 -0.10 -0.04 3.06 2.83 2fhiA1 PHE 16 HD2 -0.12 0.01 -0.26 -0.04 7.28 6.88 2fhiA1 PHE 16 HE2 -0.02 0.01 -0.17 -0.04 7.38 7.17 2fhiA1 PHE 16 HZ 0.00 -0.01 -0.10 -0.04 7.32 7.17 2fhiA1 LEU 17 H -0.39 0.33 0.15 -0.55 8.37 7.91 2fhiA1 LEU 17 HA -0.24 0.14 0.44 -0.75 4.35 3.93 2fhiA1 LEU 17 HB2 -0.85 0.21 -0.12 -0.04 1.64 0.84 2fhiA1 LEU 17 HB3 -0.74 -0.12 -0.06 -0.04 1.64 0.67 2fhiA1 LEU 17 HG -0.33 -0.11 -0.20 -0.04 1.64 0.95 2fhiA1 LEU 17 HD13 -0.31 -0.02 0.06 -0.04 0.93 0.62 2fhiA1 LEU 17 HD23 -0.88 0.00 -0.08 -0.04 0.89 -0.11 2fhiA1 LYS 18 H -0.12 0.30 0.09 -0.55 8.42 8.13 2fhiA1 LYS 18 HA -0.01 0.08 0.77 -0.75 4.32 4.40 2fhiA1 LYS 18 HB2 0.03 0.06 0.06 -0.04 1.87 1.99 2fhiA1 LYS 18 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.67 2fhiA1 LYS 18 HG2 0.05 -0.05 -0.30 -0.04 1.46 1.11 2fhiA1 LYS 18 HG3 0.10 0.16 -0.05 -0.04 1.46 1.63 2fhiA1 LYS 18 HD2 0.30 -0.02 -0.03 -0.04 1.69 1.89 2fhiA1 LYS 18 HD3 0.09 -0.06 -0.04 -0.04 1.68 1.62 2fhiA1 LYS 18 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2fhiA1 LYS 18 HE3 0.14 0.03 -0.03 -0.04 2.99 3.09 2fhiA1 THR 19 H 0.02 0.44 0.06 -0.55 8.28 8.25 2fhiA1 THR 19 HA 0.00 0.25 0.81 -0.75 4.39 4.70 2fhiA1 THR 19 HB 0.01 -0.09 0.23 -0.04 4.32 4.42 2fhiA1 THR 19 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.04 2fhiA1 GLU 20 H 0.02 0.07 0.19 -0.55 8.60 8.34 2fhiA1 GLU 20 HA 0.02 0.22 0.61 -0.75 4.29 4.39 2fhiA1 GLU 20 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 2fhiA1 GLU 20 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 2fhiA1 GLU 20 HG2 0.02 -0.04 0.09 -0.04 2.34 2.37 2fhiA1 GLU 20 HG3 0.03 0.02 -0.17 -0.04 2.34 2.17 2fhiA1 LEU 21 H 0.04 -0.14 0.03 -0.55 8.37 7.75 2fhiA1 LEU 21 HA 0.06 0.30 1.02 -0.75 4.35 4.98 2fhiA1 LEU 21 HB2 0.04 -0.05 0.05 -0.04 1.64 1.65 2fhiA1 LEU 21 HB3 0.06 -0.03 0.06 -0.04 1.64 1.69 2fhiA1 LEU 21 HG 0.03 -0.06 -0.21 -0.04 1.64 1.36 2fhiA1 LEU 21 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.72 2fhiA1 LEU 21 HD23 0.03 0.07 -0.08 -0.04 0.89 0.88 2fhiA1 SER 22 H 0.04 -0.11 0.04 -0.55 8.46 7.89 2fhiA1 SER 22 HA 0.11 0.21 1.04 -0.75 4.49 5.09 2fhiA1 SER 22 HB2 -0.08 0.03 -0.08 -0.04 3.95 3.79 2fhiA1 SER 22 HB3 -0.08 0.09 -0.10 -0.04 3.93 3.81 2fhiA1 PHE 23 H -0.17 0.47 0.28 -0.55 8.34 8.37 2fhiA1 PHE 23 HA -0.22 0.03 0.45 -0.75 4.62 4.13 2fhiA1 PHE 23 HB2 -0.27 0.12 0.27 -0.04 3.15 3.23 2fhiA1 PHE 23 HB3 0.03 0.07 -0.14 -0.04 3.06 2.98 2fhiA1 PHE 23 HD2 -0.21 0.00 -0.28 -0.04 7.28 6.75 2fhiA1 PHE 23 HE2 -0.11 0.09 -0.19 -0.04 7.38 7.12 2fhiA1 PHE 23 HZ -0.06 0.06 -0.26 -0.04 7.32 7.02 2fhiA1 ALA 24 H -0.36 0.51 0.34 -0.55 8.40 8.34 2fhiA1 ALA 24 HA -0.55 0.32 1.12 -0.75 4.34 4.48 2fhiA1 ALA 24 HB3 -0.79 -0.02 0.01 -0.04 1.41 0.57 2fhiA1 LEU 25 H -0.36 0.52 0.40 -0.55 8.37 8.39 2fhiA1 LEU 25 HA -0.10 0.13 0.99 -0.75 4.35 4.62 2fhiA1 LEU 25 HB2 -0.14 0.11 0.08 -0.04 1.64 1.64 2fhiA1 LEU 25 HB3 -0.15 -0.03 -0.35 -0.04 1.64 1.07 2fhiA1 LEU 25 HG -0.31 -0.02 -0.26 -0.04 1.64 1.01 2fhiA1 LEU 25 HD13 -0.31 0.01 -0.12 -0.04 0.93 0.46 2fhiA1 LEU 25 HD23 -0.57 0.01 -0.19 -0.04 0.89 0.10 2fhiA1 VAL 26 H -0.02 0.46 0.29 -0.55 8.24 8.42 2fhiA1 VAL 26 HA -0.02 0.13 0.78 -0.75 4.13 4.27 2fhiA1 VAL 26 HB -0.05 -0.02 0.14 -0.04 2.12 2.15 2fhiA1 VAL 26 HG13 0.05 0.04 -0.04 -0.04 0.97 0.98 2fhiA1 VAL 26 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 2fhiA1 ASN 27 H -0.14 0.20 0.21 -0.55 8.53 8.25 2fhiA1 ASN 27 HA -0.16 0.13 0.72 -0.75 4.76 4.68 2fhiA1 ASN 27 HB2 -0.25 0.19 0.12 -0.04 2.88 2.89 2fhiA1 ASN 27 HB3 -0.16 -0.16 -0.27 -0.04 2.79 2.16 2fhiA1 ASN 27 HD21 -0.90 -0.01 -0.20 -0.04 7.03 5.87 2fhiA1 ASN 27 HD22 -1.41 0.01 -0.12 -0.04 7.74 6.17 2fhiA1 ARG 28 H -0.08 0.13 0.12 -0.55 8.46 8.08 2fhiA1 ARG 28 HA -0.21 0.14 0.66 -0.75 4.34 4.18 2fhiA1 ARG 28 HB2 -0.05 -0.01 0.09 -0.04 1.90 1.89 2fhiA1 ARG 28 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 2fhiA1 ARG 28 HG2 0.20 -0.03 0.02 -0.04 1.67 1.83 2fhiA1 ARG 28 HG3 -0.34 -0.05 0.15 -0.04 1.67 1.39 2fhiA1 ARG 28 HD2 -0.29 0.05 0.06 -0.04 3.22 3.00 2fhiA1 ARG 28 HD3 -0.04 -0.06 0.03 -0.04 3.22 3.11 2fhiA1 LYS 29 H -0.04 -0.03 -0.18 -0.55 8.42 7.62 2fhiA1 LYS 29 HA 0.00 0.32 0.66 -0.75 4.32 4.55 2fhiA1 LYS 29 HB2 0.08 -0.06 0.14 -0.04 1.87 1.99 2fhiA1 LYS 29 HB3 0.10 0.14 0.07 -0.04 1.79 2.06 2fhiA1 LYS 29 HG2 0.24 0.12 -0.20 -0.04 1.46 1.57 2fhiA1 LYS 29 HG3 0.09 -0.26 -0.38 -0.04 1.46 0.87 2fhiA1 LYS 29 HD2 0.10 -0.04 -0.02 -0.04 1.69 1.69 2fhiA1 LYS 29 HD3 0.12 0.05 -0.02 -0.04 1.68 1.78 2fhiA1 LYS 29 HE2 0.18 0.03 -0.04 -0.04 2.99 3.12 2fhiA1 LYS 29 HE3 0.18 -0.05 -0.06 -0.04 2.99 3.01 2fhiA1 PRO 30 HA 0.15 0.01 0.45 -0.51 4.44 4.53 2fhiA1 PRO 30 HB2 -0.02 0.12 -0.08 -0.04 2.28 2.26 2fhiA1 PRO 30 HB3 -0.08 0.14 0.21 -0.04 2.02 2.24 2fhiA1 PRO 30 HG2 -0.05 0.05 -0.07 -0.04 2.03 1.92 2fhiA1 PRO 30 HG3 -0.10 0.00 0.03 -0.04 2.03 1.92 2fhiA1 PRO 30 HD2 -0.06 0.21 -0.07 -0.04 3.68 3.72 2fhiA1 PRO 30 HD3 -0.10 0.18 -0.29 -0.04 3.65 3.39 2fhiA1 VAL 31 H 0.54 0.08 0.18 -0.55 8.24 8.49 2fhiA1 VAL 31 HA 0.02 0.12 0.38 -0.75 4.13 3.90 2fhiA1 VAL 31 HB -0.36 -0.03 0.06 -0.04 2.12 1.75 2fhiA1 VAL 31 HG13 -0.11 0.00 -0.06 -0.04 0.97 0.76 2fhiA1 VAL 31 HG23 -0.04 -0.00 0.02 -0.04 0.95 0.88 2fhiA1 VAL 32 H 0.00 0.07 -0.06 -0.55 8.24 7.70 2fhiA1 VAL 32 HA -0.05 0.21 0.58 -0.75 4.13 4.12 2fhiA1 VAL 32 HB -0.07 0.10 0.04 -0.04 2.12 2.15 2fhiA1 VAL 32 HG13 -0.08 -0.02 -0.21 -0.04 0.97 0.62 2fhiA1 VAL 32 HG23 -0.12 0.02 -0.16 -0.04 0.95 0.65 2fhiA1 PRO 33 HA -0.23 -0.05 0.47 -0.51 4.44 4.12 2fhiA1 PRO 33 HB2 -0.07 0.10 0.06 -0.04 2.28 2.33 2fhiA1 PRO 33 HB3 -0.03 -0.00 0.10 -0.04 2.02 2.04 2fhiA1 PRO 33 HG2 -0.01 0.07 0.08 -0.04 2.03 2.14 2fhiA1 PRO 33 HG3 -0.02 0.02 0.08 -0.04 2.03 2.08 2fhiA1 PRO 33 HD2 -0.05 0.12 0.20 -0.04 3.68 3.91 2fhiA1 PRO 33 HD3 -0.04 0.14 0.12 -0.04 3.65 3.83 2fhiA1 GLY 34 H -0.62 0.06 0.24 -0.55 8.43 7.56 2fhiA1 GLY 34 HA2 -1.28 -0.05 0.32 -0.51 4.01 2.49 2fhiA1 GLY 34 HA3 -1.22 0.19 0.62 -0.51 4.01 3.09 2fhiA1 HIS 35 H -0.14 0.28 0.09 -0.55 8.41 8.10 2fhiA1 HIS 35 HA -0.11 0.33 0.80 -0.75 4.63 4.90 2fhiA1 HIS 35 HB2 -0.10 -0.00 0.20 -0.04 3.26 3.32 2fhiA1 HIS 35 HB3 -0.10 -0.11 0.33 -0.04 3.20 3.26 2fhiA1 HIS 35 HD2 0.01 0.19 -0.07 -0.04 6.97 7.06 2fhiA1 HIS 35 HE1 0.09 0.05 -0.03 -0.04 7.75 7.81 2fhiA1 VAL 36 H 0.06 0.54 0.43 -0.55 8.24 8.72 2fhiA1 VAL 36 HA -0.18 0.12 1.06 -0.75 4.13 4.38 2fhiA1 VAL 36 HB 0.15 0.19 0.19 -0.04 2.12 2.61 2fhiA1 VAL 36 HG13 0.01 -0.00 -0.32 -0.04 0.97 0.62 2fhiA1 VAL 36 HG23 0.15 0.01 -0.09 -0.04 0.95 0.98 2fhiA1 LEU 37 H -0.18 0.56 0.32 -0.55 8.37 8.52 2fhiA1 LEU 37 HA -0.19 0.39 1.30 -0.75 4.35 5.11 2fhiA1 LEU 37 HB2 -0.44 -0.05 -0.09 -0.04 1.64 1.01 2fhiA1 LEU 37 HB3 -0.36 0.04 -0.05 -0.04 1.64 1.23 2fhiA1 LEU 37 HG -0.33 -0.04 -0.27 -0.04 1.64 0.96 2fhiA1 LEU 37 HD13 -0.40 -0.01 -0.15 -0.04 0.93 0.34 2fhiA1 LEU 37 HD23 -0.37 0.03 -0.23 -0.04 0.89 0.29 2fhiA1 VAL 38 H -0.25 0.53 0.29 -0.55 8.24 8.26 2fhiA1 VAL 38 HA -0.43 0.30 1.12 -0.75 4.13 4.37 2fhiA1 VAL 38 HB -0.26 -0.08 0.14 -0.04 2.12 1.88 2fhiA1 VAL 38 HG13 -0.26 -0.02 -0.13 -0.04 0.97 0.52 2fhiA1 VAL 38 HG23 -0.16 0.01 -0.25 -0.04 0.95 0.51 2fhiA1 CYS 39 H -0.67 0.64 0.31 -0.55 8.50 8.23 2fhiA1 CYS 39 HA -0.15 0.11 0.92 -0.75 4.58 4.71 2fhiA1 CYS 39 HB2 -0.66 0.05 -0.08 -0.04 2.97 2.24 2fhiA1 CYS 39 HB3 -0.06 0.24 0.12 -0.04 2.97 3.23 2fhiA1 PRO 40 HA 0.09 0.00 0.60 -0.51 4.44 4.62 2fhiA1 PRO 40 HB2 0.11 -0.03 0.11 -0.04 2.28 2.43 2fhiA1 PRO 40 HB3 0.09 -0.05 0.11 -0.04 2.02 2.13 2fhiA1 PRO 40 HG2 0.17 0.17 0.08 -0.04 2.03 2.41 2fhiA1 PRO 40 HG3 0.08 -0.07 0.09 -0.04 2.03 2.09 2fhiA1 PRO 40 HD2 0.21 0.41 0.22 -0.04 3.68 4.47 2fhiA1 PRO 40 HD3 0.05 0.01 0.09 -0.04 3.65 3.76 2fhiA1 LEU 41 H 0.19 0.83 0.45 -0.55 8.37 9.29 2fhiA1 LEU 41 HA 0.46 0.10 0.39 -0.75 4.35 4.54 2fhiA1 LEU 41 HB2 0.12 -0.00 0.12 -0.04 1.64 1.84 2fhiA1 LEU 41 HB3 0.08 -0.03 -0.00 -0.04 1.64 1.65 2fhiA1 LEU 41 HG 0.27 -0.04 -0.36 -0.04 1.64 1.47 2fhiA1 LEU 41 HD13 0.07 0.01 -0.19 -0.04 0.93 0.77 2fhiA1 LEU 41 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 2fhiA1 ARG 42 H 0.13 0.00 -0.11 -0.55 8.46 7.93 2fhiA1 ARG 42 HA 0.08 0.16 0.59 -0.75 4.34 4.42 2fhiA1 ARG 42 HB2 0.05 -0.02 0.07 -0.04 1.90 1.96 2fhiA1 ARG 42 HB3 0.04 -0.10 0.09 -0.04 1.80 1.79 2fhiA1 ARG 42 HG2 0.00 -0.01 -0.40 -0.04 1.67 1.22 2fhiA1 ARG 42 HG3 0.02 0.07 -0.03 -0.04 1.67 1.69 2fhiA1 ARG 42 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 2fhiA1 ARG 42 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 2fhiA1 PRO 43 HA -0.68 0.11 0.42 -0.51 4.44 3.78 2fhiA1 PRO 43 HB2 0.01 -0.00 0.11 -0.04 2.28 2.36 2fhiA1 PRO 43 HB3 0.25 0.03 0.03 -0.04 2.02 2.30 2fhiA1 PRO 43 HG2 0.02 -0.02 0.14 -0.04 2.03 2.12 2fhiA1 PRO 43 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 2fhiA1 PRO 43 HD2 0.04 0.02 0.14 -0.04 3.68 3.83 2fhiA1 PRO 43 HD3 0.11 0.29 0.31 -0.04 3.65 4.32 2fhiA1 VAL 44 H -0.33 0.31 0.34 -0.55 8.24 8.02 2fhiA1 VAL 44 HA -0.09 0.15 0.79 -0.75 4.13 4.22 2fhiA1 VAL 44 HB -0.07 -0.08 0.02 -0.04 2.12 1.95 2fhiA1 VAL 44 HG13 -0.03 0.06 -0.18 -0.04 0.97 0.78 2fhiA1 VAL 44 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.69 2fhiA1 GLU 45 H -0.08 0.11 0.10 -0.55 8.60 8.19 2fhiA1 GLU 45 HA -0.07 0.24 0.40 -0.75 4.29 4.10 2fhiA1 GLU 45 HB2 -0.04 0.20 0.02 -0.04 2.09 2.23 2fhiA1 GLU 45 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.91 2fhiA1 GLU 45 HG2 -0.02 -0.04 -0.26 -0.04 2.34 1.97 2fhiA1 GLU 45 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.21 2fhiA1 ARG 46 H -0.15 0.12 -0.05 -0.55 8.46 7.83 2fhiA1 ARG 46 HA -0.05 0.21 0.80 -0.75 4.34 4.55 2fhiA1 ARG 46 HB2 -0.78 -0.02 0.03 -0.04 1.90 1.09 2fhiA1 ARG 46 HB3 -0.33 0.01 0.01 -0.04 1.80 1.45 2fhiA1 ARG 46 HG2 -0.06 -0.08 -0.75 -0.04 1.67 0.73 2fhiA1 ARG 46 HG3 -0.02 0.03 -0.11 -0.04 1.67 1.53 2fhiA1 ARG 46 HD2 0.01 0.08 -0.16 -0.04 3.22 3.10 2fhiA1 ARG 46 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 2fhiA1 PHE 47 H 0.14 0.23 0.04 -0.55 8.34 8.20 2fhiA1 PHE 47 HA -0.01 0.08 0.29 -0.75 4.62 4.22 2fhiA1 PHE 47 HB2 0.04 0.02 0.09 -0.04 3.15 3.25 2fhiA1 PHE 47 HB3 0.02 0.02 0.09 -0.04 3.06 3.14 2fhiA1 PHE 47 HD2 0.05 -0.01 0.03 -0.04 7.28 7.31 2fhiA1 PHE 47 HE2 0.05 0.00 -0.03 -0.04 7.38 7.36 2fhiA1 PHE 47 HZ -0.16 0.02 -0.04 -0.04 7.32 7.10 2fhiA1 HIS 48 H -0.16 0.04 -0.43 -0.55 8.41 7.32 2fhiA1 HIS 48 HA -0.23 0.10 0.27 -0.75 4.63 4.02 2fhiA1 HIS 48 HB2 -0.07 0.04 0.09 -0.04 3.26 3.28 2fhiA1 HIS 48 HB3 -0.05 -0.02 0.05 -0.04 3.20 3.14 2fhiA1 HIS 48 HD2 0.01 0.02 -0.02 -0.04 6.97 6.93 2fhiA1 HIS 48 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 2fhiA1 ASP 49 H -0.22 0.67 -0.40 -0.55 8.40 7.90 2fhiA1 ASP 49 HA 0.11 0.11 0.51 -0.75 4.63 4.60 2fhiA1 ASP 49 HB2 -0.10 0.07 0.08 -0.04 2.71 2.72 2fhiA1 ASP 49 HB3 -0.02 -0.01 0.13 -0.04 2.70 2.76 2fhiA1 LEU 50 H -0.05 0.39 -0.31 -0.55 8.37 7.86 2fhiA1 LEU 50 HA 0.02 0.03 0.63 -0.75 4.35 4.28 2fhiA1 LEU 50 HB2 -0.03 0.17 0.13 -0.04 1.64 1.88 2fhiA1 LEU 50 HB3 0.08 -0.05 -0.11 -0.04 1.64 1.52 2fhiA1 LEU 50 HG 0.22 0.01 0.00 -0.04 1.64 1.84 2fhiA1 LEU 50 HD13 0.37 -0.02 -0.12 -0.04 0.93 1.11 2fhiA1 LEU 50 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2fhiA1 ARG 51 H 0.02 0.08 0.19 -0.55 8.46 8.20 2fhiA1 ARG 51 HA -0.00 0.20 0.40 -0.75 4.34 4.18 2fhiA1 ARG 51 HB2 0.02 -0.28 0.12 -0.04 1.90 1.72 2fhiA1 ARG 51 HB3 0.01 0.08 0.19 -0.04 1.80 2.04 2fhiA1 ARG 51 HG2 0.01 0.12 0.09 -0.04 1.67 1.85 2fhiA1 ARG 51 HG3 0.02 -0.02 0.19 -0.04 1.67 1.82 2fhiA1 ARG 51 HD2 0.01 0.03 0.07 -0.04 3.22 3.29 2fhiA1 ARG 51 HD3 0.01 0.07 0.06 -0.04 3.22 3.32 2fhiA1 PRO 52 HA -0.00 0.18 0.59 -0.51 4.44 4.70 2fhiA1 PRO 52 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2fhiA1 PRO 52 HB3 -0.01 0.08 0.13 -0.04 2.02 2.17 2fhiA1 PRO 52 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2fhiA1 PRO 52 HG3 -0.02 0.11 0.09 -0.04 2.03 2.17 2fhiA1 PRO 52 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2fhiA1 PRO 52 HD3 -0.01 0.17 0.25 -0.04 3.65 4.02 2fhiA1 ASP 53 H 0.02 0.11 -0.30 -0.55 8.40 7.68 2fhiA1 ASP 53 HA 0.03 0.18 0.69 -0.75 4.63 4.78 2fhiA1 ASP 53 HB2 0.03 0.04 0.06 -0.04 2.71 2.80 2fhiA1 ASP 53 HB3 0.02 0.06 0.07 -0.04 2.70 2.81 2fhiA1 GLU 54 H 0.05 0.14 -0.13 -0.55 8.60 8.11 2fhiA1 GLU 54 HA 0.06 0.06 0.41 -0.75 4.29 4.07 2fhiA1 GLU 54 HB2 0.07 0.12 -0.00 -0.04 2.09 2.24 2fhiA1 GLU 54 HB3 0.08 0.06 0.08 -0.04 1.99 2.17 2fhiA1 GLU 54 HG2 0.05 0.05 0.06 -0.04 2.34 2.45 2fhiA1 GLU 54 HG3 0.04 -0.12 0.10 -0.04 2.34 2.32 2fhiA1 VAL 55 H 0.09 0.22 -0.50 -0.55 8.24 7.50 2fhiA1 VAL 55 HA 0.33 0.10 0.47 -0.75 4.13 4.27 2fhiA1 VAL 55 HB 0.06 0.05 0.03 -0.04 2.12 2.22 2fhiA1 VAL 55 HG13 0.18 -0.00 -0.15 -0.04 0.97 0.95 2fhiA1 VAL 55 HG23 0.04 0.05 -0.08 -0.04 0.95 0.92 2fhiA1 ALA 56 H 0.09 0.26 -0.30 -0.55 8.40 7.90 2fhiA1 ALA 56 HA 0.10 0.09 0.46 -0.75 4.34 4.25 2fhiA1 ALA 56 HB3 0.05 0.05 0.16 -0.04 1.41 1.63 2fhiA1 ASP 57 H 0.07 0.61 -0.07 -0.55 8.40 8.47 2fhiA1 ASP 57 HA 0.04 0.01 0.33 -0.75 4.63 4.26 2fhiA1 ASP 57 HB2 0.04 0.15 0.15 -0.04 2.71 3.01 2fhiA1 ASP 57 HB3 0.05 0.07 0.08 -0.04 2.70 2.86 2fhiA1 LEU 58 H 0.11 0.48 -0.42 -0.55 8.37 7.99 2fhiA1 LEU 58 HA -0.09 -0.01 0.29 -0.75 4.35 3.78 2fhiA1 LEU 58 HB2 0.06 0.09 0.09 -0.04 1.64 1.83 2fhiA1 LEU 58 HB3 0.22 0.04 0.08 -0.04 1.64 1.93 2fhiA1 LEU 58 HG -0.83 -0.02 -0.25 -0.04 1.64 0.50 2fhiA1 LEU 58 HD13 -0.22 0.02 -0.16 -0.04 0.93 0.53 2fhiA1 LEU 58 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.80 2fhiA1 PHE 59 H 0.22 0.46 -0.39 -0.55 8.34 8.08 2fhiA1 PHE 59 HA -0.04 0.11 0.88 -0.75 4.62 4.81 2fhiA1 PHE 59 HB2 0.01 0.21 0.11 -0.04 3.15 3.44 2fhiA1 PHE 59 HB3 -0.05 -0.02 0.05 -0.04 3.06 3.00 2fhiA1 PHE 59 HD2 -0.03 0.09 -0.03 -0.04 7.28 7.27 2fhiA1 PHE 59 HE2 -0.19 -0.02 -0.07 -0.04 7.38 7.06 2fhiA1 PHE 59 HZ -0.35 -0.04 -0.07 -0.04 7.32 6.82 2fhiA1 GLN 60 H 0.07 0.45 -0.01 -0.55 8.47 8.43 2fhiA1 GLN 60 HA 0.05 0.10 0.58 -0.75 4.36 4.34 2fhiA1 GLN 60 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 2fhiA1 GLN 60 HB3 0.04 -0.01 -0.02 -0.04 2.02 1.99 2fhiA1 GLN 60 HG2 0.04 0.00 0.02 -0.04 2.40 2.43 2fhiA1 GLN 60 HG3 0.06 0.01 -0.01 -0.04 2.39 2.41 2fhiA1 GLN 60 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 2fhiA1 GLN 60 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 2fhiA1 THR 61 H -0.02 0.48 -0.11 -0.55 8.28 8.08 2fhiA1 THR 61 HA -0.01 0.05 0.35 -0.75 4.39 4.03 2fhiA1 THR 61 HB -0.12 0.15 0.02 -0.04 4.32 4.33 2fhiA1 THR 61 HG23 -0.16 -0.01 -0.24 -0.04 1.22 0.78 2fhiA1 THR 62 H -0.13 0.14 -0.52 -0.55 8.28 7.22 2fhiA1 THR 62 HA -0.05 0.03 0.27 -0.75 4.39 3.89 2fhiA1 THR 62 HB -0.34 -0.03 0.18 -0.04 4.32 4.09 2fhiA1 THR 62 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 2fhiA1 GLN 63 H -0.00 0.28 -0.58 -0.55 8.47 7.62 2fhiA1 GLN 63 HA -0.00 0.02 0.39 -0.75 4.36 4.01 2fhiA1 GLN 63 HB2 0.01 0.14 0.18 -0.04 2.15 2.44 2fhiA1 GLN 63 HB3 0.04 0.11 0.13 -0.04 2.02 2.26 2fhiA1 GLN 63 HG2 0.05 -0.02 -0.11 -0.04 2.40 2.27 2fhiA1 GLN 63 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 2fhiA1 GLN 63 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2fhiA1 GLN 63 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2fhiA1 ARG 64 H 0.08 0.42 -0.15 -0.55 8.46 8.25 2fhiA1 ARG 64 HA 0.13 0.03 0.40 -0.75 4.34 4.14 2fhiA1 ARG 64 HB2 0.16 0.05 0.15 -0.04 1.90 2.23 2fhiA1 ARG 64 HB3 0.34 0.02 -0.03 -0.04 1.80 2.09 2fhiA1 ARG 64 HG2 0.11 -0.02 0.02 -0.04 1.67 1.74 2fhiA1 ARG 64 HG3 0.08 0.16 0.09 -0.04 1.67 1.97 2fhiA1 ARG 64 HD2 0.07 -0.06 -0.07 -0.04 3.22 3.12 2fhiA1 ARG 64 HD3 0.08 -0.05 -0.02 -0.04 3.22 3.19 2fhiA1 VAL 65 H 0.15 0.63 -0.03 -0.55 8.24 8.45 2fhiA1 VAL 65 HA 0.57 0.03 0.32 -0.75 4.13 4.30 2fhiA1 VAL 65 HB 0.11 0.06 -0.01 -0.04 2.12 2.24 2fhiA1 VAL 65 HG13 0.26 -0.00 -0.25 -0.04 0.97 0.94 2fhiA1 VAL 65 HG23 -0.07 0.02 -0.05 -0.04 0.95 0.80 2fhiA1 GLY 66 H 0.22 0.36 -0.61 -0.55 8.43 7.86 2fhiA1 GLY 66 HA2 0.10 0.02 0.32 -0.51 4.01 3.95 2fhiA1 GLY 66 HA3 0.29 0.09 0.21 -0.51 4.01 4.09 2fhiA1 THR 67 H 0.13 0.45 -0.06 -0.55 8.28 8.26 2fhiA1 THR 67 HA 0.05 0.00 0.40 -0.75 4.39 4.09 2fhiA1 THR 67 HB 0.06 0.19 0.21 -0.04 4.32 4.74 2fhiA1 THR 67 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.96 2fhiA1 VAL 68 H 0.02 0.36 -0.47 -0.55 8.24 7.60 2fhiA1 VAL 68 HA -0.31 0.08 0.60 -0.75 4.13 3.75 2fhiA1 VAL 68 HB -0.01 0.13 0.11 -0.04 2.12 2.31 2fhiA1 VAL 68 HG13 -0.72 0.00 -0.09 -0.04 0.97 0.12 2fhiA1 VAL 68 HG23 -0.58 0.02 -0.07 -0.04 0.95 0.28 2fhiA1 VAL 69 H 0.02 0.55 0.08 -0.55 8.24 8.35 2fhiA1 VAL 69 HA 0.07 -0.00 0.43 -0.75 4.13 3.87 2fhiA1 VAL 69 HB 0.30 0.03 0.14 -0.04 2.12 2.55 2fhiA1 VAL 69 HG13 0.12 0.03 0.04 -0.04 0.97 1.12 2fhiA1 VAL 69 HG23 0.05 0.05 -0.03 -0.04 0.95 0.97 2fhiA1 GLU 70 H -0.01 0.39 -0.52 -0.55 8.60 7.92 2fhiA1 GLU 70 HA 0.02 0.02 0.37 -0.75 4.29 3.95 2fhiA1 GLU 70 HB2 0.01 0.12 -0.03 -0.04 2.09 2.15 2fhiA1 GLU 70 HB3 -0.01 0.08 -0.07 -0.04 1.99 1.95 2fhiA1 GLU 70 HG2 0.00 0.18 -0.24 -0.04 2.34 2.24 2fhiA1 GLU 70 HG3 -0.00 -0.10 -0.20 -0.04 2.34 1.99 2fhiA1 LYS 71 H -0.10 0.24 -0.37 -0.55 8.42 7.63 2fhiA1 LYS 71 HA -0.11 0.05 0.50 -0.75 4.32 4.01 2fhiA1 LYS 71 HB2 -0.10 0.20 0.24 -0.04 1.87 2.16 2fhiA1 LYS 71 HB3 -0.25 0.04 0.26 -0.04 1.79 1.81 2fhiA1 LYS 71 HG2 -0.00 -0.02 -0.09 -0.04 1.46 1.31 2fhiA1 LYS 71 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 2fhiA1 LYS 71 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 2fhiA1 LYS 71 HD3 -0.02 0.05 0.05 -0.04 1.68 1.71 2fhiA1 LYS 71 HE2 0.11 0.03 0.04 -0.04 2.99 3.14 2fhiA1 LYS 71 HE3 0.22 -0.04 -0.00 -0.04 2.99 3.12 2fhiA1 HIS 72 H -0.29 0.79 0.16 -0.55 8.41 8.52 2fhiA1 HIS 72 HA -0.29 0.00 0.37 -0.75 4.63 3.95 2fhiA1 HIS 72 HB2 -0.84 0.02 0.07 -0.04 3.26 2.48 2fhiA1 HIS 72 HB3 -0.58 -0.03 0.08 -0.04 3.20 2.62 2fhiA1 HIS 72 HD2 -2.31 -0.01 -0.12 -0.04 6.97 4.49 2fhiA1 HIS 72 HE1 -0.13 -0.04 -0.03 -0.04 7.75 7.51 2fhiA1 PHE 73 H -0.05 0.47 -0.30 -0.55 8.34 7.90 2fhiA1 PHE 73 HA -0.17 0.09 0.66 -0.75 4.62 4.45 2fhiA1 PHE 73 HB2 -0.06 0.21 0.03 -0.04 3.15 3.29 2fhiA1 PHE 73 HB3 -0.04 -0.01 0.03 -0.04 3.06 3.00 2fhiA1 PHE 73 HD2 -0.04 0.09 0.02 -0.04 7.28 7.30 2fhiA1 PHE 73 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 2fhiA1 PHE 73 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 2fhiA1 HIS 74 H -0.32 0.38 -0.67 -0.55 8.41 7.26 2fhiA1 HIS 74 HA -0.01 0.08 0.38 -0.75 4.63 4.32 2fhiA1 HIS 74 HB2 -0.01 0.09 -0.11 -0.04 3.26 3.19 2fhiA1 HIS 74 HB3 -0.01 -0.10 0.14 -0.04 3.20 3.18 2fhiA1 HIS 74 HD2 -0.02 -0.06 0.03 -0.04 6.97 6.87 2fhiA1 HIS 74 HE1 -0.10 -0.06 0.01 -0.04 7.75 7.56 2fhiA1 GLY 75 H 0.02 0.72 0.19 -0.55 8.43 8.81 2fhiA1 GLY 75 HA2 0.04 0.18 0.91 -0.51 4.01 4.62 2fhiA1 GLY 75 HA3 0.02 -0.11 0.30 -0.51 4.01 3.71 2fhiA1 THR 76 H 0.01 0.83 0.46 -0.55 8.28 9.04 2fhiA1 THR 76 HA 0.02 0.20 0.90 -0.75 4.39 4.75 2fhiA1 THR 76 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 2fhiA1 THR 76 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 2fhiA1 SER 77 H -0.00 0.32 0.27 -0.55 8.46 8.51 2fhiA1 SER 77 HA 0.02 0.10 0.60 -0.75 4.49 4.46 2fhiA1 SER 77 HB2 -0.00 -0.07 -0.16 -0.04 3.95 3.67 2fhiA1 SER 77 HB3 0.01 0.05 0.02 -0.04 3.93 3.96 2fhiA1 LEU 78 H 0.02 0.18 0.16 -0.55 8.37 8.19 2fhiA1 LEU 78 HA -0.16 0.32 0.96 -0.75 4.35 4.72 2fhiA1 LEU 78 HB2 0.05 -0.04 -0.01 -0.04 1.64 1.60 2fhiA1 LEU 78 HB3 -0.81 0.01 -0.12 -0.04 1.64 0.67 2fhiA1 LEU 78 HG -0.05 -0.04 -0.35 -0.04 1.64 1.15 2fhiA1 LEU 78 HD13 0.17 0.03 -0.23 -0.04 0.93 0.87 2fhiA1 LEU 78 HD23 -0.25 0.04 -0.21 -0.04 0.89 0.43 2fhiA1 THR 79 H -0.33 0.51 0.22 -0.55 8.28 8.13 2fhiA1 THR 79 HA -0.02 0.11 0.85 -0.75 4.39 4.58 2fhiA1 THR 79 HB -0.13 0.12 0.12 -0.04 4.32 4.39 2fhiA1 THR 79 HG23 -0.07 -0.01 -0.26 -0.04 1.22 0.84 2fhiA1 PHE 80 H 0.22 0.18 0.17 -0.55 8.34 8.36 2fhiA1 PHE 80 HA 0.05 0.42 1.10 -0.75 4.62 5.43 2fhiA1 PHE 80 HB2 0.06 -0.03 0.08 -0.04 3.15 3.22 2fhiA1 PHE 80 HB3 0.09 -0.03 0.04 -0.04 3.06 3.11 2fhiA1 PHE 80 HD2 0.03 0.01 -0.11 -0.04 7.28 7.17 2fhiA1 PHE 80 HE2 0.03 0.08 -0.08 -0.04 7.38 7.36 2fhiA1 PHE 80 HZ 0.04 0.01 -0.07 -0.04 7.32 7.27 2fhiA1 SER 81 H 0.21 0.37 0.30 -0.55 8.46 8.79 2fhiA1 SER 81 HA 0.13 -0.01 0.30 -0.75 4.49 4.16 2fhiA1 SER 81 HB2 0.05 0.05 0.25 -0.04 3.95 4.27 2fhiA1 SER 81 HB3 0.04 0.00 -0.33 -0.04 3.93 3.60 2fhiA1 MET 82 H 0.08 0.23 0.16 -0.55 8.47 8.40 2fhiA1 MET 82 HA 0.13 0.26 0.95 -0.75 4.52 5.11 2fhiA1 MET 82 HB2 0.04 -0.01 -0.08 -0.04 2.15 2.06 2fhiA1 MET 82 HB3 -0.02 -0.01 0.13 -0.04 2.03 2.09 2fhiA1 MET 82 HG2 -0.04 -0.06 -0.17 -0.04 2.63 2.31 2fhiA1 MET 82 HG3 -0.01 0.09 -0.07 -0.04 2.56 2.52 2fhiA1 MET 82 HE3 -0.89 -0.00 -0.02 -0.04 2.10 1.14 2fhiA1 GLN 83 H 0.15 0.29 0.10 -0.55 8.47 8.46 2fhiA1 GLN 83 HA 0.05 0.15 0.71 -0.75 4.36 4.52 2fhiA1 GLN 83 HB2 0.12 -0.03 0.13 -0.04 2.15 2.32 2fhiA1 GLN 83 HB3 0.05 0.06 -0.22 -0.04 2.02 1.87 2fhiA1 GLN 83 HG2 0.02 -0.04 -0.20 -0.04 2.40 2.14 2fhiA1 GLN 83 HG3 0.05 0.02 -0.04 -0.04 2.39 2.38 2fhiA1 GLN 83 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 2fhiA1 GLN 83 HE22 0.05 -0.04 -0.27 -0.04 7.69 7.39 2fhiA1 ASP 84 H 0.06 0.27 0.01 -0.55 8.40 8.20 2fhiA1 ASP 84 HA 0.06 0.23 0.70 -0.75 4.63 4.87 2fhiA1 ASP 84 HB2 0.09 0.01 0.00 -0.04 2.71 2.77 2fhiA1 ASP 84 HB3 0.10 0.06 0.21 -0.04 2.70 3.02 2fhiA1 GLY 85 H 0.04 0.42 0.13 -0.55 8.43 8.48 2fhiA1 GLY 85 HA2 0.03 0.11 0.35 -0.51 4.01 3.99 2fhiA1 GLY 85 HA3 0.04 0.14 0.69 -0.51 4.01 4.38 2fhiA1 PRO 86 HA 0.02 0.29 0.55 -0.51 4.44 4.80 2fhiA1 PRO 86 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 2fhiA1 PRO 86 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 2fhiA1 PRO 86 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 2fhiA1 PRO 86 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 2fhiA1 PRO 86 HD2 0.03 0.10 0.21 -0.04 3.68 3.98 2fhiA1 PRO 86 HD3 0.03 0.13 0.21 -0.04 3.65 3.98 2fhiA1 GLU 87 H 0.03 0.12 -0.18 -0.55 8.60 8.01 2fhiA1 GLU 87 HA 0.02 0.22 0.60 -0.75 4.29 4.37 2fhiA1 GLU 87 HB2 0.03 -0.03 0.01 -0.04 2.09 2.05 2fhiA1 GLU 87 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 2fhiA1 GLU 87 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 2fhiA1 GLU 87 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 2fhiA1 ALA 88 H 0.03 0.15 -0.59 -0.55 8.40 7.44 2fhiA1 ALA 88 HA 0.02 0.21 0.68 -0.75 4.34 4.49 2fhiA1 ALA 88 HB3 0.04 0.01 -0.12 -0.04 1.41 1.29 2fhiA1 GLY 89 H 0.03 0.19 -0.36 -0.55 8.43 7.74 2fhiA1 GLY 89 HA2 0.02 0.06 0.21 -0.51 4.01 3.79 2fhiA1 GLY 89 HA3 0.02 0.15 0.69 -0.51 4.01 4.36 2fhiA1 GLN 90 H 0.04 0.22 -0.08 -0.55 8.47 8.11 2fhiA1 GLN 90 HA 0.07 0.02 0.42 -0.75 4.36 4.12 2fhiA1 GLN 90 HB2 0.05 -0.13 0.16 -0.04 2.15 2.19 2fhiA1 GLN 90 HB3 0.03 -0.12 -0.21 -0.04 2.02 1.68 2fhiA1 GLN 90 HG2 0.03 0.05 -0.19 -0.04 2.40 2.25 2fhiA1 GLN 90 HG3 0.06 0.09 0.17 -0.04 2.39 2.67 2fhiA1 GLN 90 HE21 0.01 0.35 -0.11 -0.04 6.97 7.18 2fhiA1 GLN 90 HE22 0.04 0.21 -0.05 -0.04 7.69 7.84 2fhiA1 THR 91 H 0.07 0.02 0.27 -0.55 8.28 8.08 2fhiA1 THR 91 HA 0.03 0.18 0.82 -0.75 4.39 4.67 2fhiA1 THR 91 HB 0.05 -0.03 0.06 -0.04 4.32 4.35 2fhiA1 THR 91 HG23 0.06 0.03 0.02 -0.04 1.22 1.29 2fhiA1 VAL 92 H 0.02 0.09 0.18 -0.55 8.24 7.98 2fhiA1 VAL 92 HA -0.06 0.14 0.84 -0.75 4.13 4.30 2fhiA1 VAL 92 HB -0.15 0.02 0.03 -0.04 2.12 1.98 2fhiA1 VAL 92 HG13 -0.18 -0.00 0.06 -0.04 0.97 0.80 2fhiA1 VAL 92 HG23 -0.62 0.00 -0.19 -0.04 0.95 0.11 2fhiA1 LYS 93 H -0.05 0.16 0.00 -0.55 8.42 7.98 2fhiA1 LYS 93 HA -0.01 0.15 0.42 -0.75 4.32 4.12 2fhiA1 LYS 93 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.93 2fhiA1 LYS 93 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.82 2fhiA1 LYS 93 HG2 -0.00 0.00 -0.09 -0.04 1.46 1.33 2fhiA1 LYS 93 HG3 -0.01 0.05 -0.09 -0.04 1.46 1.37 2fhiA1 LYS 93 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.66 2fhiA1 LYS 93 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.62 2fhiA1 LYS 93 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2fhiA1 LYS 93 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 2fhiA1 HIS 94 H 0.00 0.77 -0.15 -0.55 8.41 8.49 2fhiA1 HIS 94 HA -0.02 0.29 0.66 -0.75 4.63 4.80 2fhiA1 HIS 94 HB2 -0.21 -0.16 -0.33 -0.04 3.26 2.52 2fhiA1 HIS 94 HB3 -0.20 0.02 -0.18 -0.04 3.20 2.80 2fhiA1 HIS 94 HD2 0.06 -0.38 -0.05 -0.04 6.97 6.56 2fhiA1 HIS 94 HE1 0.13 0.28 -0.05 -0.04 7.75 8.07 2fhiA1 VAL 95 H -0.09 0.33 0.13 -0.55 8.24 8.06 2fhiA1 VAL 95 HA 0.07 -0.01 0.38 -0.75 4.13 3.81 2fhiA1 VAL 95 HB 0.08 0.05 0.09 -0.04 2.12 2.30 2fhiA1 VAL 95 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.83 2fhiA1 VAL 95 HG23 0.07 0.01 -0.35 -0.04 0.95 0.63 2fhiA1 ASN 96 H 0.03 0.07 0.10 -0.55 8.53 8.18 2fhiA1 ASN 96 HA -0.07 0.21 0.59 -0.75 4.76 4.74 2fhiA1 ASN 96 HB2 -0.10 -0.02 -0.08 -0.04 2.88 2.64 2fhiA1 ASN 96 HB3 0.23 0.15 -0.41 -0.04 2.79 2.72 2fhiA1 ASN 96 HD21 0.12 -0.09 0.07 -0.04 7.03 7.08 2fhiA1 ASN 96 HD22 0.12 0.25 -0.01 -0.04 7.74 8.06 2fhiA1 VAL 97 H -0.19 0.52 0.30 -0.55 8.24 8.33 2fhiA1 VAL 97 HA 0.00 0.07 0.63 -0.75 4.13 4.09 2fhiA1 VAL 97 HB -0.12 -0.02 0.05 -0.04 2.12 1.99 2fhiA1 VAL 97 HG13 0.09 -0.00 -0.06 -0.04 0.97 0.96 2fhiA1 VAL 97 HG23 -0.47 0.05 0.06 -0.04 0.95 0.56 2fhiA1 HIS 98 H 0.22 0.54 0.42 -0.55 8.41 9.04 2fhiA1 HIS 98 HA 0.07 0.23 0.91 -0.75 4.63 5.08 2fhiA1 HIS 98 HB2 0.04 -0.05 0.22 -0.04 3.26 3.42 2fhiA1 HIS 98 HB3 0.11 0.01 -0.02 -0.04 3.20 3.25 2fhiA1 HIS 98 HD2 0.05 0.09 0.18 -0.04 6.97 7.25 2fhiA1 HIS 98 HE1 0.13 -0.03 -0.04 -0.04 7.75 7.77 2fhiA1 VAL 99 H 0.11 0.75 0.35 -0.55 8.24 8.90 2fhiA1 VAL 99 HA -0.19 0.19 1.07 -0.75 4.13 4.44 2fhiA1 VAL 99 HB 0.02 -0.01 0.13 -0.04 2.12 2.21 2fhiA1 VAL 99 HG13 -0.25 -0.01 -0.18 -0.04 0.97 0.49 2fhiA1 VAL 99 HG23 0.15 -0.00 -0.21 -0.04 0.95 0.85 2fhiA1 LEU 100 H -0.27 0.58 0.26 -0.55 8.37 8.40 2fhiA1 LEU 100 HA -0.09 0.28 1.04 -0.75 4.35 4.84 2fhiA1 LEU 100 HB2 -0.16 -0.07 0.09 -0.04 1.64 1.46 2fhiA1 LEU 100 HB3 -0.16 0.09 -0.03 -0.04 1.64 1.50 2fhiA1 LEU 100 HG -0.19 0.04 -0.40 -0.04 1.64 1.04 2fhiA1 LEU 100 HD13 -0.12 -0.00 -0.24 -0.04 0.93 0.53 2fhiA1 LEU 100 HD23 -0.47 -0.02 -0.08 -0.04 0.89 0.28 2fhiA1 PRO 101 HA -0.08 0.02 0.58 -0.51 4.44 4.45 2fhiA1 PRO 101 HB2 -0.01 0.09 -0.11 -0.04 2.28 2.22 2fhiA1 PRO 101 HB3 0.01 -0.02 -0.05 -0.04 2.02 1.92 2fhiA1 PRO 101 HG2 -0.06 0.09 0.04 -0.04 2.03 2.06 2fhiA1 PRO 101 HG3 -0.00 -0.09 -0.16 -0.04 2.03 1.74 2fhiA1 PRO 101 HD2 -0.13 0.16 -0.08 -0.04 3.68 3.58 2fhiA1 PRO 101 HD3 -0.09 0.33 -0.05 -0.04 3.65 3.80 2fhiA1 ARG 102 H -0.04 0.69 0.48 -0.55 8.46 9.03 2fhiA1 ARG 102 HA -0.04 0.21 1.00 -0.75 4.34 4.76 2fhiA1 ARG 102 HB2 -0.03 -0.11 -0.14 -0.04 1.90 1.58 2fhiA1 ARG 102 HB3 -0.02 -0.04 -0.08 -0.04 1.80 1.61 2fhiA1 ARG 102 HG2 -0.08 0.03 -0.42 -0.04 1.67 1.17 2fhiA1 ARG 102 HG3 -0.04 -0.06 -0.27 -0.04 1.67 1.26 2fhiA1 ARG 102 HD2 -0.07 0.34 -0.22 -0.04 3.22 3.23 2fhiA1 ARG 102 HD3 -0.08 -0.04 -0.22 -0.04 3.22 2.84 2fhiA1 LYS 103 H -0.02 0.23 0.15 -0.55 8.42 8.23 2fhiA1 LYS 103 HA 0.00 0.08 0.85 -0.75 4.32 4.50 2fhiA1 LYS 103 HB2 -0.00 -0.01 -0.10 -0.04 1.87 1.72 2fhiA1 LYS 103 HB3 0.00 0.02 0.04 -0.04 1.79 1.82 2fhiA1 LYS 103 HG2 0.03 0.20 0.11 -0.04 1.46 1.75 2fhiA1 LYS 103 HG3 0.01 -0.14 -0.50 -0.04 1.46 0.79 2fhiA1 LYS 103 HD2 0.01 -0.07 -0.08 -0.04 1.69 1.50 2fhiA1 LYS 103 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.57 2fhiA1 LYS 103 HE2 0.06 -0.09 0.07 -0.04 2.99 2.99 2fhiA1 LYS 103 HE3 0.07 0.28 -0.11 -0.04 2.99 3.20 2fhiA1 ALA 104 H 0.00 0.16 0.10 -0.55 8.40 8.12 2fhiA1 ALA 104 HA -0.00 -0.02 0.46 -0.75 4.34 4.02 2fhiA1 ALA 104 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2fhiA1 GLY 105 H -0.01 0.06 0.21 -0.55 8.43 8.14 2fhiA1 GLY 105 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2fhiA1 GLY 105 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 2fhiA1 ASP 106 H -0.02 0.10 -0.02 -0.55 8.40 7.92 2fhiA1 ASP 106 HA -0.01 0.32 0.80 -0.75 4.63 4.98 2fhiA1 ASP 106 HB2 -0.03 0.04 0.06 -0.04 2.71 2.75 2fhiA1 ASP 106 HB3 -0.02 0.07 -0.09 -0.04 2.70 2.61 2fhiA1 TRP 129 HA -0.00 0.30 0.39 -0.75 4.62 4.56 2fhiA1 TRP 129 HB2 0.00 -0.03 0.05 -0.04 3.23 3.21 2fhiA1 TRP 129 HB3 0.00 -0.06 0.01 -0.04 3.23 3.14 2fhiA1 TRP 129 HD1 -0.00 -0.02 -0.01 -0.04 7.22 7.15 2fhiA1 TRP 129 HE1 -0.00 -0.05 -0.01 -0.04 10.20 10.10 2fhiA1 TRP 129 HE3 0.00 0.03 -0.34 -0.04 7.59 7.24 2fhiA1 TRP 129 HZ2 0.00 -0.05 -0.09 -0.04 7.44 7.26 2fhiA1 TRP 129 HZ3 0.00 -0.01 -0.06 -0.04 7.13 7.02 2fhiA1 TRP 129 HH2 0.00 -0.06 -0.08 -0.04 7.19 7.01 2fhiA1 ARG 130 H -1.64 0.33 0.25 -0.55 8.46 6.85 2fhiA1 ARG 130 HA -0.98 0.09 0.82 -0.75 4.34 3.51 2fhiA1 ARG 130 HB2 -0.36 -0.16 0.06 -0.04 1.90 1.40 2fhiA1 ARG 130 HB3 -0.29 0.15 -0.24 -0.04 1.80 1.37 2fhiA1 ARG 130 HG2 -0.55 0.02 0.06 -0.04 1.67 1.16 2fhiA1 ARG 130 HG3 -0.32 -0.07 -0.22 -0.04 1.67 1.02 2fhiA1 ARG 130 HD2 -0.16 -0.03 -0.11 -0.04 3.22 2.87 2fhiA1 ARG 130 HD3 -0.21 0.12 -0.15 -0.04 3.22 2.93 2fhiA1 SER 131 H -0.53 0.13 0.18 -0.55 8.46 7.69 2fhiA1 SER 131 HA -0.31 0.16 0.50 -0.75 4.49 4.08 2fhiA1 SER 131 HB2 0.01 -0.00 0.15 -0.04 3.95 4.07 2fhiA1 SER 131 HB3 -0.00 0.13 0.16 -0.04 3.93 4.18 2fhiA1 GLU 132 H -0.03 0.21 0.21 -0.55 8.60 8.44 2fhiA1 GLU 132 HA -0.10 0.16 0.37 -0.75 4.29 3.97 2fhiA1 GLU 132 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.16 2fhiA1 GLU 132 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.95 2fhiA1 GLU 132 HG2 -0.01 0.05 0.08 -0.04 2.34 2.41 2fhiA1 GLU 132 HG3 0.02 0.02 0.13 -0.04 2.34 2.46 2fhiA1 GLU 133 H -0.04 0.07 -0.31 -0.55 8.60 7.77 2fhiA1 GLU 133 HA -0.02 0.12 0.45 -0.75 4.29 4.08 2fhiA1 GLU 133 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 2fhiA1 GLU 133 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 2fhiA1 GLU 133 HG2 -0.01 0.01 -0.07 -0.04 2.34 2.22 2fhiA1 GLU 133 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 2fhiA1 GLU 134 H -0.10 0.24 -0.17 -0.55 8.60 8.02 2fhiA1 GLU 134 HA -0.05 0.08 0.54 -0.75 4.29 4.12 2fhiA1 GLU 134 HB2 -0.11 -0.11 0.14 -0.04 2.09 1.97 2fhiA1 GLU 134 HB3 -0.18 0.13 -0.00 -0.04 1.99 1.90 2fhiA1 GLU 134 HG2 -0.07 0.05 0.02 -0.04 2.34 2.30 2fhiA1 GLU 134 HG3 -0.04 -0.02 0.12 -0.04 2.34 2.36 2fhiA1 MET 135 H -0.10 0.25 -0.52 -0.55 8.47 7.55 2fhiA1 MET 135 HA -0.08 0.11 0.52 -0.75 4.52 4.32 2fhiA1 MET 135 HB2 -0.10 0.09 0.14 -0.04 2.15 2.24 2fhiA1 MET 135 HB3 -0.08 -0.03 -0.07 -0.04 2.03 1.81 2fhiA1 MET 135 HG2 -0.14 0.09 -0.09 -0.04 2.63 2.44 2fhiA1 MET 135 HG3 -0.22 0.02 -0.21 -0.04 2.56 2.12 2fhiA1 MET 135 HE3 -0.08 -0.01 -0.05 -0.04 2.10 1.92 2fhiA1 ALA 136 H -0.04 0.40 0.02 -0.55 8.40 8.23 2fhiA1 ALA 136 HA -0.01 0.33 0.50 -0.75 4.34 4.40 2fhiA1 ALA 136 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.39 2fhiA1 ALA 137 H -0.02 0.31 -0.34 -0.55 8.40 7.80 2fhiA1 ALA 137 HA -0.01 0.04 0.44 -0.75 4.34 4.05 2fhiA1 ALA 137 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 2fhiA1 GLU 138 H -0.01 0.42 -0.19 -0.55 8.60 8.28 2fhiA1 GLU 138 HA 0.02 -0.01 0.34 -0.75 4.29 3.89 2fhiA1 GLU 138 HB2 0.04 0.09 0.18 -0.04 2.09 2.35 2fhiA1 GLU 138 HB3 0.00 0.11 0.12 -0.04 1.99 2.18 2fhiA1 GLU 138 HG2 0.06 -0.02 -0.16 -0.04 2.34 2.18 2fhiA1 GLU 138 HG3 0.25 -0.02 0.05 -0.04 2.34 2.58 2fhiA1 ALA 139 H -0.01 0.52 -0.24 -0.55 8.40 8.12 2fhiA1 ALA 139 HA -0.06 -0.03 0.39 -0.75 4.34 3.89 2fhiA1 ALA 139 HB3 0.05 0.07 -0.08 -0.04 1.41 1.41 2fhiA1 ALA 140 H -0.01 0.47 -0.31 -0.55 8.40 8.00 2fhiA1 ALA 140 HA 0.01 0.03 0.42 -0.75 4.34 4.04 2fhiA1 ALA 140 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 2fhiA1 ALA 141 H -0.05 0.42 -0.13 -0.55 8.40 8.09 2fhiA1 ALA 141 HA -0.07 0.01 0.46 -0.75 4.34 3.98 2fhiA1 ALA 141 HB3 -0.11 0.02 0.07 -0.04 1.41 1.35 2fhiA1 LEU 142 H -0.20 0.48 -0.17 -0.55 8.37 7.94 2fhiA1 LEU 142 HA -0.18 -0.02 0.39 -0.75 4.35 3.78 2fhiA1 LEU 142 HB2 -0.53 0.12 0.10 -0.04 1.64 1.29 2fhiA1 LEU 142 HB3 -0.86 -0.05 -0.01 -0.04 1.64 0.68 2fhiA1 LEU 142 HG -0.36 0.17 0.04 -0.04 1.64 1.45 2fhiA1 LEU 142 HD13 -0.66 -0.02 -0.08 -0.04 0.93 0.12 2fhiA1 LEU 142 HD23 -0.50 -0.02 -0.07 -0.04 0.89 0.25 2fhiA1 ARG 143 H 0.03 0.39 -0.41 -0.55 8.46 7.93 2fhiA1 ARG 143 HA 0.34 0.13 0.48 -0.75 4.34 4.53 2fhiA1 ARG 143 HB2 0.06 0.17 0.12 -0.04 1.90 2.21 2fhiA1 ARG 143 HB3 0.10 -0.12 0.02 -0.04 1.80 1.76 2fhiA1 ARG 143 HG2 0.17 0.03 0.11 -0.04 1.67 1.94 2fhiA1 ARG 143 HG3 0.08 0.37 0.07 -0.04 1.67 2.16 2fhiA1 ARG 143 HD2 0.04 -0.07 -0.01 -0.04 3.22 3.14 2fhiA1 ARG 143 HD3 0.06 -0.09 -0.03 -0.04 3.22 3.13 2fhiA1 VAL 144 H 0.02 0.42 -0.32 -0.55 8.24 7.80 2fhiA1 VAL 144 HA -0.03 -0.00 0.48 -0.75 4.13 3.82 2fhiA1 VAL 144 HB -0.24 0.19 0.17 -0.04 2.12 2.19 2fhiA1 VAL 144 HG13 -0.21 -0.03 -0.03 -0.04 0.97 0.66 2fhiA1 VAL 144 HG23 -0.07 0.04 0.11 -0.04 0.95 0.99 2fhiA1 TYR 145 H 0.14 0.29 -0.19 -0.55 8.29 7.98 2fhiA1 TYR 145 HA -0.18 0.05 0.42 -0.75 4.56 4.09 2fhiA1 TYR 145 HB2 -0.51 0.16 0.06 -0.04 3.06 2.73 2fhiA1 TYR 145 HB3 -0.45 -0.05 0.09 -0.04 2.98 2.54 2fhiA1 TYR 145 HD2 -0.22 0.06 0.07 -0.04 7.15 7.02 2fhiA1 TYR 145 HE2 -0.30 -0.01 -0.06 -0.04 6.85 6.45 2fhiA1 PHE 146 H 0.16 0.32 -0.58 -0.55 8.34 7.69 2fhiA1 PHE 146 HA 0.07 0.13 0.79 -0.75 4.62 4.85 2fhiA1 PHE 146 HB2 0.09 0.14 0.07 -0.04 3.15 3.41 2fhiA1 PHE 146 HB3 0.07 -0.11 0.15 -0.04 3.06 3.12 2fhiA1 PHE 146 HD2 0.12 0.11 0.02 -0.04 7.28 7.48 2fhiA1 PHE 146 HE2 0.13 -0.06 -0.15 -0.04 7.38 7.26 2fhiA1 PHE 146 HZ 0.18 -0.07 -0.12 -0.04 7.32 7.27 2fhiA1 GLN 147 H 0.05 0.34 -0.36 -0.55 8.47 7.96 2fhiA1 GLN 147 HA 0.07 0.06 0.25 -0.75 4.36 3.99 2fhiA1 GLN 147 HB2 -0.01 0.38 0.19 -0.04 2.15 2.67 2fhiA1 GLN 147 HB3 0.00 -0.10 0.08 -0.04 2.02 1.97 2fhiA1 GLN 147 HG2 0.02 -0.09 0.04 -0.04 2.40 2.33 2fhiA1 GLN 147 HG3 0.04 0.13 0.03 -0.04 2.39 2.56 2fhiA1 GLN 147 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.86 2fhiA1 GLN 147 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61