============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 5 0.840 -0.734 -3.014 7.067 -99.200 -91.000 TYR 14 0.840 -1.097 -1.963 -5.839 -99.200 -91.000 HIS 15 0.900 -5.769 -8.139 -2.943 -99.200 -91.000 PHE 17 1.000 2.124 -9.382 -6.815 -99.200 -91.000 HIS 36 0.900 9.374 -4.862 4.512 -99.200 -91.000 PHE 39 1.000 -5.220 -10.594 5.682 -99.200 -91.000 HIS 43 0.900 -10.161 -2.125 2.435 -99.200 -91.000 TRP 48 1.040 5.161 -1.440 6.002 -99.200 -91.000 TRP6 48 1.020 3.707 -1.073 7.827 -99.200 -91.000 HIS 66 0.900 -11.475 6.116 -3.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A1 VAL 1 HA -0.03 0.02 0.20 -0.75 4.13 3.57 1fh3A1 VAL 1 HB -0.03 -0.06 -0.03 -0.04 2.12 1.96 1fh3A1 VAL 1 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 1fh3A1 VAL 1 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.78 1fh3A1 ARG 2 H -0.05 0.44 0.24 -0.55 8.46 8.53 1fh3A1 ARG 2 HA -0.03 0.13 0.60 -0.75 4.34 4.29 1fh3A1 ARG 2 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.90 1fh3A1 ARG 2 HB3 -0.05 0.07 -0.18 -0.04 1.80 1.60 1fh3A1 ARG 2 HG2 -0.16 -0.05 -0.50 -0.04 1.67 0.93 1fh3A1 ARG 2 HG3 -0.09 -0.02 -0.16 -0.04 1.67 1.36 1fh3A1 ARG 2 HD2 -0.07 0.02 -0.28 -0.04 3.22 2.84 1fh3A1 ARG 2 HD3 -0.09 0.12 -0.17 -0.04 3.22 3.03 1fh3A1 ASP 3 H -0.08 0.46 0.22 -0.55 8.40 8.45 1fh3A1 ASP 3 HA -0.21 0.15 0.92 -0.75 4.63 4.74 1fh3A1 ASP 3 HB2 0.17 0.00 0.12 -0.04 2.71 2.95 1fh3A1 ASP 3 HB3 0.30 0.02 0.11 -0.04 2.70 3.09 1fh3A1 GLY 4 H -1.10 0.74 0.32 -0.55 8.43 7.85 1fh3A1 GLY 4 HA2 -0.89 0.09 0.58 -0.51 4.01 3.28 1fh3A1 GLY 4 HA3 -0.50 0.08 0.18 -0.51 4.01 3.25 1fh3A1 TYR 5 H -0.23 0.17 0.15 -0.55 8.29 7.82 1fh3A1 TYR 5 HA -0.07 0.11 0.85 -0.75 4.56 4.69 1fh3A1 TYR 5 HB2 -0.06 -0.06 0.12 -0.04 3.06 3.02 1fh3A1 TYR 5 HB3 0.00 0.08 -0.07 -0.04 2.98 2.95 1fh3A1 TYR 5 HD2 0.17 0.07 -0.10 -0.04 7.15 7.25 1fh3A1 TYR 5 HE2 0.27 -0.11 -0.11 -0.04 6.85 6.86 1fh3A1 ILE 6 H 0.06 0.41 -0.09 -0.55 8.25 8.08 1fh3A1 ILE 6 HA -0.06 0.11 0.69 -0.75 4.18 4.16 1fh3A1 ILE 6 HB -0.07 -0.02 -0.21 -0.04 1.89 1.56 1fh3A1 ILE 6 HG12 0.01 0.17 -0.21 -0.04 1.49 1.42 1fh3A1 ILE 6 HG13 -0.04 0.03 -0.14 -0.04 1.21 1.03 1fh3A1 ILE 6 HG23 0.12 -0.02 -0.28 -0.04 0.93 0.71 1fh3A1 ILE 6 HD13 0.06 -0.01 -0.12 -0.04 0.88 0.77 1fh3A1 ALA 7 H -0.05 0.21 -0.04 -0.55 8.40 7.97 1fh3A1 ALA 7 HA -0.04 -0.06 0.48 -0.75 4.34 3.97 1fh3A1 ALA 7 HB3 -0.11 0.06 -0.35 -0.04 1.41 0.97 1fh3A1 GLN 8 H -0.19 0.72 0.07 -0.55 8.47 8.53 1fh3A1 GLN 8 HA -0.34 0.13 0.47 -0.75 4.36 3.86 1fh3A1 GLN 8 HB2 -0.28 0.04 -0.24 -0.04 2.15 1.63 1fh3A1 GLN 8 HB3 -0.33 0.05 -0.05 -0.04 2.02 1.65 1fh3A1 GLN 8 HG2 -1.77 0.01 -0.07 -0.04 2.40 0.52 1fh3A1 GLN 8 HG3 -0.83 -0.08 -0.59 -0.04 2.39 0.85 1fh3A1 GLN 8 HE21 -0.26 0.57 0.18 -0.04 6.97 7.42 1fh3A1 GLN 8 HE22 -0.18 -0.07 -0.01 -0.04 7.69 7.39 1fh3A1 PRO 9 HA -0.07 -0.00 0.41 -0.51 4.44 4.26 1fh3A1 PRO 9 HB2 -0.01 -0.00 0.15 -0.04 2.28 2.37 1fh3A1 PRO 9 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 1fh3A1 PRO 9 HG2 -0.03 0.06 0.06 -0.04 2.03 2.09 1fh3A1 PRO 9 HG3 -0.04 0.01 0.00 -0.04 2.03 1.96 1fh3A1 PRO 9 HD2 -0.10 0.10 0.17 -0.04 3.68 3.81 1fh3A1 PRO 9 HD3 -0.11 0.14 0.07 -0.04 3.65 3.71 1fh3A1 GLU 10 H -0.31 0.54 0.25 -0.55 8.60 8.54 1fh3A1 GLU 10 HA -0.14 0.18 0.47 -0.75 4.29 4.05 1fh3A1 GLU 10 HB2 -0.05 0.02 -0.03 -0.04 2.09 1.98 1fh3A1 GLU 10 HB3 -0.12 0.01 -0.01 -0.04 1.99 1.83 1fh3A1 GLU 10 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.22 1fh3A1 GLU 10 HG3 0.02 0.05 -0.06 -0.04 2.34 2.31 1fh3A1 ASN 11 H -0.16 0.44 0.23 -0.55 8.53 8.49 1fh3A1 ASN 11 HA -0.11 -0.04 0.43 -0.75 4.76 4.29 1fh3A1 ASN 11 HB2 -0.22 -0.08 -0.26 -0.04 2.88 2.28 1fh3A1 ASN 11 HB3 -0.48 0.34 -0.00 -0.04 2.79 2.61 1fh3A1 ASN 11 HD21 0.04 0.11 0.07 -0.04 7.03 7.21 1fh3A1 ASN 11 HD22 0.05 -0.16 -0.05 -0.04 7.74 7.54 1fh3A1 CYS 12 H -0.12 0.10 -0.08 -0.55 8.50 7.85 1fh3A1 CYS 12 HA 0.06 0.15 0.79 -0.75 4.58 4.82 1fh3A1 CYS 12 HB2 -0.16 -0.06 -0.12 -0.04 2.97 2.59 1fh3A1 CYS 12 HB3 -0.12 0.08 0.14 -0.04 2.97 3.03 1fh3A1 VAL 13 H -0.05 0.79 0.33 -0.55 8.24 8.75 1fh3A1 VAL 13 HA -0.03 0.02 0.35 -0.75 4.13 3.72 1fh3A1 VAL 13 HB 0.05 0.19 0.32 -0.04 2.12 2.64 1fh3A1 VAL 13 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 1fh3A1 VAL 13 HG23 0.06 -0.02 -0.11 -0.04 0.95 0.84 1fh3A1 TYR 14 H 0.11 0.13 0.19 -0.55 8.29 8.17 1fh3A1 TYR 14 HA -0.12 0.17 0.64 -0.75 4.56 4.49 1fh3A1 TYR 14 HB2 -0.01 0.09 -0.05 -0.04 3.06 3.05 1fh3A1 TYR 14 HB3 -0.02 -0.01 -0.06 -0.04 2.98 2.85 1fh3A1 TYR 14 HD2 -0.03 0.00 0.01 -0.04 7.15 7.09 1fh3A1 TYR 14 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1fh3A1 HIS 15 H 0.09 0.54 0.17 -0.55 8.41 8.67 1fh3A1 HIS 15 HA -0.06 0.15 0.38 -0.75 4.63 4.35 1fh3A1 HIS 15 HB2 -0.09 -0.03 -0.02 -0.04 3.26 3.08 1fh3A1 HIS 15 HB3 -0.13 0.03 0.05 -0.04 3.20 3.10 1fh3A1 HIS 15 HD2 -0.00 -0.02 -0.05 -0.04 6.97 6.85 1fh3A1 HIS 15 HE1 -0.05 0.00 -0.06 -0.04 7.75 7.60 1fh3A1 CYS 16 H -0.13 0.27 0.15 -0.55 8.50 8.24 1fh3A1 CYS 16 HA -0.48 0.13 0.79 -0.75 4.58 4.26 1fh3A1 CYS 16 HB2 0.01 0.24 0.06 -0.04 2.97 3.25 1fh3A1 CYS 16 HB3 -0.01 -0.01 -0.04 -0.04 2.97 2.87 1fh3A1 PHE 17 H -0.06 0.14 0.07 -0.55 8.34 7.94 1fh3A1 PHE 17 HA 0.03 0.28 0.83 -0.75 4.62 5.00 1fh3A1 PHE 17 HB2 0.01 -0.20 0.09 -0.04 3.15 3.01 1fh3A1 PHE 17 HB3 0.02 0.13 0.06 -0.04 3.06 3.23 1fh3A1 PHE 17 HD2 0.00 -0.09 0.01 -0.04 7.28 7.16 1fh3A1 PHE 17 HE2 -0.05 0.04 -0.10 -0.04 7.38 7.23 1fh3A1 PHE 17 HZ -0.08 0.07 -0.06 -0.04 7.32 7.22 1fh3A1 PRO 18 HA 0.07 -0.03 0.31 -0.51 4.44 4.28 1fh3A1 PRO 18 HB2 0.05 0.05 0.12 -0.04 2.28 2.47 1fh3A1 PRO 18 HB3 0.04 0.05 0.06 -0.04 2.02 2.14 1fh3A1 PRO 18 HG2 0.04 0.08 0.07 -0.04 2.03 2.18 1fh3A1 PRO 18 HG3 0.05 0.03 0.01 -0.04 2.03 2.08 1fh3A1 PRO 18 HD2 0.07 0.14 0.23 -0.04 3.68 4.08 1fh3A1 PRO 18 HD3 0.01 0.28 -0.13 -0.04 3.65 3.77 1fh3A1 GLY 19 H 0.07 0.17 0.00 -0.55 8.43 8.12 1fh3A1 GLY 19 HA2 0.05 0.09 0.48 -0.51 4.01 4.12 1fh3A1 GLY 19 HA3 0.07 0.13 0.58 -0.51 4.01 4.28 1fh3A1 SER 20 H 0.13 0.59 0.03 -0.55 8.46 8.66 1fh3A1 SER 20 HA 0.13 -0.01 0.28 -0.75 4.49 4.13 1fh3A1 SER 20 HB2 0.10 0.12 0.11 -0.04 3.95 4.23 1fh3A1 SER 20 HB3 0.12 -0.05 0.05 -0.04 3.93 4.02 1fh3A1 SER 21 H 0.09 0.15 -0.13 -0.55 8.46 8.02 1fh3A1 SER 21 HA 0.05 0.12 0.10 -0.75 4.49 4.01 1fh3A1 SER 21 HB2 0.00 -0.06 0.14 -0.04 3.95 3.99 1fh3A1 SER 21 HB3 -0.00 0.09 0.03 -0.04 3.93 4.00 1fh3A1 GLY 22 H 0.08 0.12 0.09 -0.55 8.43 8.17 1fh3A1 GLY 22 HA2 -0.07 0.13 0.40 -0.51 4.01 3.96 1fh3A1 GLY 22 HA3 -0.25 0.07 0.36 -0.51 4.01 3.68 1fh3A1 CYS 23 H 0.29 0.19 -0.01 -0.55 8.50 8.43 1fh3A1 CYS 23 HA 0.04 0.10 0.30 -0.75 4.58 4.26 1fh3A1 CYS 23 HB2 0.05 -0.15 0.18 -0.04 2.97 3.00 1fh3A1 CYS 23 HB3 0.07 0.09 0.06 -0.04 2.97 3.15 1fh3A1 ASP 24 H 0.09 0.58 -0.13 -0.55 8.40 8.40 1fh3A1 ASP 24 HA 0.03 0.01 0.44 -0.75 4.63 4.36 1fh3A1 ASP 24 HB2 0.06 -0.05 -0.10 -0.04 2.71 2.58 1fh3A1 ASP 24 HB3 0.04 0.11 -0.07 -0.04 2.70 2.75 1fh3A1 THR 25 H 0.02 0.35 -0.18 -0.55 8.28 7.92 1fh3A1 THR 25 HA 0.01 0.05 0.45 -0.75 4.39 4.15 1fh3A1 THR 25 HB -0.01 -0.01 0.03 -0.04 4.32 4.30 1fh3A1 THR 25 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 1fh3A1 LEU 26 H 0.01 0.38 -0.15 -0.55 8.37 8.06 1fh3A1 LEU 26 HA 0.02 0.04 0.45 -0.75 4.35 4.10 1fh3A1 LEU 26 HB2 -0.06 0.08 0.14 -0.04 1.64 1.77 1fh3A1 LEU 26 HB3 0.01 -0.00 0.03 -0.04 1.64 1.63 1fh3A1 LEU 26 HG -0.03 0.18 0.00 -0.04 1.64 1.75 1fh3A1 LEU 26 HD13 -0.47 -0.02 -0.02 -0.04 0.93 0.38 1fh3A1 LEU 26 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1fh3A1 CYS 27 H 0.02 0.61 -0.08 -0.55 8.50 8.50 1fh3A1 CYS 27 HA 0.04 -0.00 0.46 -0.75 4.58 4.31 1fh3A1 CYS 27 HB2 0.03 0.04 0.22 -0.04 2.97 3.21 1fh3A1 CYS 27 HB3 0.01 0.14 0.14 -0.04 2.97 3.22 1fh3A1 LYS 28 H 0.01 0.45 -0.15 -0.55 8.42 8.18 1fh3A1 LYS 28 HA 0.00 0.22 0.47 -0.75 4.32 4.25 1fh3A1 LYS 28 HB2 0.00 0.01 0.12 -0.04 1.87 1.97 1fh3A1 LYS 28 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1fh3A1 LYS 28 HG2 -0.00 0.20 0.04 -0.04 1.46 1.65 1fh3A1 LYS 28 HG3 0.00 0.08 -0.01 -0.04 1.46 1.48 1fh3A1 LYS 28 HD2 0.00 -0.07 -0.05 -0.04 1.69 1.53 1fh3A1 LYS 28 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 1fh3A1 LYS 28 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1fh3A1 LYS 28 HE3 -0.00 0.08 -0.06 -0.04 2.99 2.97 1fh3A1 GLU 29 H 0.01 0.44 -0.14 -0.55 8.60 8.36 1fh3A1 GLU 29 HA 0.01 0.07 0.53 -0.75 4.29 4.14 1fh3A1 GLU 29 HB2 0.02 -0.05 0.10 -0.04 2.09 2.11 1fh3A1 GLU 29 HB3 0.01 -0.05 0.09 -0.04 1.99 2.01 1fh3A1 GLU 29 HG2 0.02 0.10 0.22 -0.04 2.34 2.64 1fh3A1 GLU 29 HG3 0.04 0.04 -0.07 -0.04 2.34 2.30 1fh3A1 LYS 30 H 0.02 0.28 -0.31 -0.55 8.42 7.86 1fh3A1 LYS 30 HA 0.02 0.07 0.74 -0.75 4.32 4.39 1fh3A1 LYS 30 HB2 0.03 0.03 0.13 -0.04 1.87 2.03 1fh3A1 LYS 30 HB3 0.02 -0.06 0.02 -0.04 1.79 1.72 1fh3A1 LYS 30 HG2 0.04 -0.03 0.01 -0.04 1.46 1.44 1fh3A1 LYS 30 HG3 0.07 0.13 0.03 -0.04 1.46 1.65 1fh3A1 LYS 30 HD2 0.12 -0.01 -0.06 -0.04 1.69 1.69 1fh3A1 LYS 30 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.62 1fh3A1 LYS 30 HE2 0.25 -0.02 -0.02 -0.04 2.99 3.16 1fh3A1 LYS 30 HE3 0.16 -0.02 -0.00 -0.04 2.99 3.08 1fh3A1 GLY 31 H 0.01 0.52 0.12 -0.55 8.43 8.52 1fh3A1 GLY 31 HA2 -0.00 0.12 0.15 -0.51 4.01 3.77 1fh3A1 GLY 31 HA3 -0.00 0.10 0.84 -0.51 4.01 4.44 1fh3A1 GLY 32 H -0.01 0.51 0.20 -0.55 8.43 8.58 1fh3A1 GLY 32 HA2 -0.02 0.33 0.64 -0.51 4.01 4.45 1fh3A1 GLY 32 HA3 -0.03 -0.10 0.24 -0.51 4.01 3.62 1fh3A1 THR 33 H -0.01 0.31 0.18 -0.55 8.28 8.20 1fh3A1 THR 33 HA -0.00 0.10 0.36 -0.75 4.39 4.09 1fh3A1 THR 33 HB 0.01 -0.05 0.00 -0.04 4.32 4.23 1fh3A1 THR 33 HG23 0.00 -0.01 0.06 -0.04 1.22 1.23 1fh3A1 SER 34 H -0.02 0.54 -0.08 -0.55 8.46 8.35 1fh3A1 SER 34 HA -0.05 0.10 0.20 -0.75 4.49 3.98 1fh3A1 SER 34 HB2 -0.05 -0.11 -0.08 -0.04 3.95 3.67 1fh3A1 SER 34 HB3 -0.12 0.01 0.17 -0.04 3.93 3.95 1fh3A1 GLY 35 H -0.27 0.76 0.37 -0.55 8.43 8.74 1fh3A1 GLY 35 HA2 0.03 0.03 0.43 -0.51 4.01 3.99 1fh3A1 GLY 35 HA3 -0.01 0.08 0.37 -0.51 4.01 3.93 1fh3A1 HIS 36 H 0.19 0.61 0.38 -0.55 8.41 9.03 1fh3A1 HIS 36 HA 0.08 0.08 0.61 -0.75 4.63 4.64 1fh3A1 HIS 36 HB2 0.03 0.07 -0.08 -0.04 3.26 3.24 1fh3A1 HIS 36 HB3 -0.00 -0.07 0.20 -0.04 3.20 3.28 1fh3A1 HIS 36 HD2 -0.27 -0.02 -0.21 -0.04 6.97 6.42 1fh3A1 HIS 36 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 1fh3A1 CYS 37 H 0.17 0.18 0.18 -0.55 8.50 8.49 1fh3A1 CYS 37 HA 0.16 0.15 0.92 -0.75 4.58 5.06 1fh3A1 CYS 37 HB2 0.09 -0.00 -0.00 -0.04 2.97 3.02 1fh3A1 CYS 37 HB3 0.11 0.10 0.13 -0.04 2.97 3.27 1fh3A1 GLY 38 H 0.21 0.73 0.28 -0.55 8.43 9.10 1fh3A1 GLY 38 HA2 0.20 0.05 0.14 -0.51 4.01 3.89 1fh3A1 GLY 38 HA3 0.43 0.09 0.29 -0.51 4.01 4.31 1fh3A1 PHE 39 H 0.41 0.50 0.20 -0.55 8.34 8.90 1fh3A1 PHE 39 HA 0.04 0.11 0.80 -0.75 4.62 4.82 1fh3A1 PHE 39 HB2 0.03 -0.02 -0.11 -0.04 3.15 3.02 1fh3A1 PHE 39 HB3 0.03 0.00 -0.04 -0.04 3.06 3.01 1fh3A1 PHE 39 HD2 -0.02 -0.05 -0.23 -0.04 7.28 6.95 1fh3A1 PHE 39 HE2 -0.02 -0.01 -0.11 -0.04 7.38 7.19 1fh3A1 PHE 39 HZ -0.01 0.06 -0.06 -0.04 7.32 7.26 1fh3A1 LYS 40 H -0.52 0.85 0.14 -0.55 8.42 8.33 1fh3A1 LYS 40 HA -0.25 0.12 0.76 -0.75 4.32 4.20 1fh3A1 LYS 40 HB2 -1.13 -0.01 -0.04 -0.04 1.87 0.65 1fh3A1 LYS 40 HB3 -0.41 -0.01 0.10 -0.04 1.79 1.43 1fh3A1 LYS 40 HG2 -0.33 -0.01 -0.06 -0.04 1.46 1.02 1fh3A1 LYS 40 HG3 -0.22 0.06 -0.32 -0.04 1.46 0.94 1fh3A1 LYS 40 HD2 -0.35 0.00 0.08 -0.04 1.69 1.38 1fh3A1 LYS 40 HD3 -0.27 -0.03 0.00 -0.04 1.68 1.34 1fh3A1 LYS 40 HE2 -0.05 0.13 -0.00 -0.04 2.99 3.02 1fh3A1 LYS 40 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1fh3A1 VAL 41 H 0.11 0.17 -0.00 -0.55 8.24 7.96 1fh3A1 VAL 41 HA 0.25 0.03 0.36 -0.75 4.13 4.02 1fh3A1 VAL 41 HB 0.09 0.03 0.05 -0.04 2.12 2.25 1fh3A1 VAL 41 HG13 0.15 0.02 -0.05 -0.04 0.97 1.04 1fh3A1 VAL 41 HG23 0.17 0.00 -0.02 -0.04 0.95 1.07 1fh3A1 GLY 42 H 0.06 0.22 -0.17 -0.55 8.43 8.00 1fh3A1 GLY 42 HA2 0.04 0.02 0.40 -0.51 4.01 3.97 1fh3A1 GLY 42 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 1fh3A1 HIS 43 H -0.02 0.22 -0.02 -0.55 8.41 8.04 1fh3A1 HIS 43 HA -0.06 0.13 0.68 -0.75 4.63 4.63 1fh3A1 HIS 43 HB2 -0.14 -0.01 0.09 -0.04 3.26 3.17 1fh3A1 HIS 43 HB3 -0.08 0.01 -0.08 -0.04 3.20 3.01 1fh3A1 HIS 43 HD2 -0.05 -0.06 -0.20 -0.04 6.97 6.61 1fh3A1 HIS 43 HE1 -0.09 0.33 -0.16 -0.04 7.75 7.78 1fh3A1 GLY 44 H -0.27 0.46 0.20 -0.55 8.43 8.27 1fh3A1 GLY 44 HA2 -0.63 -0.03 0.27 -0.51 4.01 3.10 1fh3A1 GLY 44 HA3 -0.27 0.11 0.57 -0.51 4.01 3.92 1fh3A1 LEU 45 H -0.41 0.14 0.17 -0.55 8.37 7.73 1fh3A1 LEU 45 HA -0.39 0.01 0.58 -0.75 4.35 3.80 1fh3A1 LEU 45 HB2 -0.25 -0.02 0.23 -0.04 1.64 1.56 1fh3A1 LEU 45 HB3 -0.26 0.02 0.13 -0.04 1.64 1.49 1fh3A1 LEU 45 HG 0.16 -0.02 0.12 -0.04 1.64 1.86 1fh3A1 LEU 45 HD13 -0.09 0.00 0.09 -0.04 0.93 0.90 1fh3A1 LEU 45 HD23 0.03 -0.03 0.18 -0.04 0.89 1.03 1fh3A1 ALA 46 H 0.04 0.57 0.38 -0.55 8.40 8.85 1fh3A1 ALA 46 HA 0.11 0.33 0.59 -0.75 4.34 4.61 1fh3A1 ALA 46 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 1fh3A1 CYS 47 H 0.21 0.53 0.23 -0.55 8.50 8.91 1fh3A1 CYS 47 HA 0.21 0.04 0.81 -0.75 4.58 4.88 1fh3A1 CYS 47 HB2 0.16 0.08 -0.00 -0.04 2.97 3.16 1fh3A1 CYS 47 HB3 0.13 0.10 0.24 -0.04 2.97 3.40 1fh3A1 TRP 48 H 0.26 0.51 0.28 -0.55 7.97 8.47 1fh3A1 TRP 48 HA -0.03 0.10 1.04 -0.75 4.62 4.98 1fh3A1 TRP 48 HB2 -0.10 0.01 -0.35 -0.04 3.23 2.74 1fh3A1 TRP 48 HB3 0.05 -0.09 -0.18 -0.04 3.23 2.98 1fh3A1 TRP 48 HD1 -0.02 -0.09 -0.43 -0.04 7.22 6.63 1fh3A1 TRP 48 HE1 -0.01 -0.03 -0.24 -0.04 10.20 9.87 1fh3A1 TRP 48 HE3 -1.34 -0.03 -0.22 -0.04 7.59 5.95 1fh3A1 TRP 48 HZ2 -0.06 -0.00 -0.16 -0.04 7.44 7.18 1fh3A1 TRP 48 HZ3 -0.76 -0.00 -0.12 -0.04 7.13 6.21 1fh3A1 TRP 48 HH2 -0.12 0.04 -0.13 -0.04 7.19 6.94 1fh3A1 CYS 49 H -0.90 0.83 0.33 -0.55 8.50 8.20 1fh3A1 CYS 49 HA -0.06 0.17 0.79 -0.75 4.58 4.72 1fh3A1 CYS 49 HB2 -0.19 -0.05 -0.08 -0.04 2.97 2.61 1fh3A1 CYS 49 HB3 -0.12 0.07 -0.12 -0.04 2.97 2.76 1fh3A1 ASN 50 H -0.02 0.74 0.21 -0.55 8.53 8.90 1fh3A1 ASN 50 HA -0.03 0.06 0.98 -0.75 4.76 5.02 1fh3A1 ASN 50 HB2 0.07 -0.01 0.00 -0.04 2.88 2.90 1fh3A1 ASN 50 HB3 0.06 0.05 -0.11 -0.04 2.79 2.76 1fh3A1 ASN 50 HD21 0.12 0.03 -0.07 -0.04 7.03 7.07 1fh3A1 ASN 50 HD22 0.20 -0.00 -0.05 -0.04 7.74 7.84 1fh3A1 ALA 51 H -0.04 0.40 0.30 -0.55 8.40 8.52 1fh3A1 ALA 51 HA -0.02 0.11 0.35 -0.75 4.34 4.03 1fh3A1 ALA 51 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 1fh3A1 LEU 52 H -0.08 0.09 -0.10 -0.55 8.37 7.73 1fh3A1 LEU 52 HA -0.04 0.40 0.71 -0.75 4.35 4.67 1fh3A1 LEU 52 HB2 -0.11 -0.14 -0.15 -0.04 1.64 1.20 1fh3A1 LEU 52 HB3 -0.08 0.08 -0.24 -0.04 1.64 1.36 1fh3A1 LEU 52 HG -0.04 0.11 -0.15 -0.04 1.64 1.52 1fh3A1 LEU 52 HD13 -0.03 0.02 -0.35 -0.04 0.93 0.53 1fh3A1 LEU 52 HD23 -0.06 -0.03 -0.22 -0.04 0.89 0.53 1fh3A1 PRO 53 HA -0.03 0.16 0.62 -0.51 4.44 4.69 1fh3A1 PRO 53 HB2 -0.02 -0.06 -0.04 -0.04 2.28 2.12 1fh3A1 PRO 53 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 1fh3A1 PRO 53 HG2 -0.01 0.06 0.08 -0.04 2.03 2.11 1fh3A1 PRO 53 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1fh3A1 PRO 53 HD2 -0.02 0.07 0.16 -0.04 3.68 3.85 1fh3A1 PRO 53 HD3 -0.02 0.51 0.28 -0.04 3.65 4.38 1fh3A1 ASP 54 H -0.02 0.20 0.13 -0.55 8.40 8.16 1fh3A1 ASP 54 HA -0.04 0.17 0.37 -0.75 4.63 4.37 1fh3A1 ASP 54 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.69 1fh3A1 ASP 54 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.73 1fh3A1 ASN 55 H -0.02 0.02 -0.38 -0.55 8.53 7.60 1fh3A1 ASN 55 HA -0.02 0.13 0.69 -0.75 4.76 4.81 1fh3A1 ASN 55 HB2 -0.01 -0.00 0.15 -0.04 2.88 2.97 1fh3A1 ASN 55 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1fh3A1 ASN 55 HD21 -0.01 0.01 -0.13 -0.04 7.03 6.86 1fh3A1 ASN 55 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.66 1fh3A1 VAL 56 H -0.03 0.61 -0.38 -0.55 8.24 7.89 1fh3A1 VAL 56 HA -0.02 0.09 0.46 -0.75 4.13 3.90 1fh3A1 VAL 56 HB -0.04 0.03 -0.13 -0.04 2.12 1.94 1fh3A1 VAL 56 HG13 -0.01 -0.02 0.00 -0.04 0.97 0.90 1fh3A1 VAL 56 HG23 -0.02 0.03 -0.24 -0.04 0.95 0.68 1fh3A1 GLY 57 H -0.04 0.28 0.06 -0.55 8.43 8.18 1fh3A1 GLY 57 HA2 -0.06 0.16 0.58 -0.51 4.01 4.18 1fh3A1 GLY 57 HA3 -0.05 0.02 0.08 -0.51 4.01 3.55 1fh3A1 ILE 58 H -0.07 0.16 0.02 -0.55 8.25 7.82 1fh3A1 ILE 58 HA -0.08 -0.12 0.46 -0.75 4.18 3.69 1fh3A1 ILE 58 HB -0.07 0.13 0.19 -0.04 1.89 2.10 1fh3A1 ILE 58 HG12 -0.07 -0.04 0.00 -0.04 1.49 1.34 1fh3A1 ILE 58 HG13 -0.07 0.26 -0.04 -0.04 1.21 1.31 1fh3A1 ILE 58 HG23 -0.11 0.00 -0.33 -0.04 0.93 0.45 1fh3A1 ILE 58 HD13 -0.08 -0.01 0.00 -0.04 0.88 0.75 1fh3A1 ILE 59 H -0.07 0.22 0.11 -0.55 8.25 7.96 1fh3A1 ILE 59 HA -0.16 0.24 0.65 -0.75 4.18 4.15 1fh3A1 ILE 59 HB -0.14 -0.04 0.03 -0.04 1.89 1.69 1fh3A1 ILE 59 HG12 -0.02 0.04 0.02 -0.04 1.49 1.50 1fh3A1 ILE 59 HG13 -0.16 -0.04 -0.02 -0.04 1.21 0.95 1fh3A1 ILE 59 HG23 -0.46 0.07 -0.03 -0.04 0.93 0.46 1fh3A1 ILE 59 HD13 -0.07 0.04 -0.18 -0.04 0.88 0.63 1fh3A1 VAL 60 H -0.15 0.76 0.38 -0.55 8.24 8.68 1fh3A1 VAL 60 HA -0.07 0.16 0.61 -0.75 4.13 4.07 1fh3A1 VAL 60 HB -0.07 -0.08 -0.05 -0.04 2.12 1.88 1fh3A1 VAL 60 HG13 -0.02 0.03 -0.01 -0.04 0.97 0.93 1fh3A1 VAL 60 HG23 -0.07 0.05 -0.26 -0.04 0.95 0.63 1fh3A1 GLU 61 H -0.02 0.68 0.28 -0.55 8.60 8.99 1fh3A1 GLU 61 HA 0.03 0.07 0.17 -0.75 4.29 3.80 1fh3A1 GLU 61 HB2 0.05 0.09 0.06 -0.04 2.09 2.25 1fh3A1 GLU 61 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1fh3A1 GLU 61 HG2 0.06 0.02 -0.03 -0.04 2.34 2.35 1fh3A1 GLU 61 HG3 0.03 0.02 -0.08 -0.04 2.34 2.27 1fh3A1 GLY 62 H 0.03 0.24 -0.11 -0.55 8.43 8.04 1fh3A1 GLY 62 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 1fh3A1 GLY 62 HA3 0.01 0.09 0.36 -0.51 4.01 3.96 1fh3A1 GLU 63 H 0.03 0.06 -0.07 -0.55 8.60 8.08 1fh3A1 GLU 63 HA 0.05 0.21 0.86 -0.75 4.29 4.65 1fh3A1 GLU 63 HB2 0.13 -0.08 -0.00 -0.04 2.09 2.10 1fh3A1 GLU 63 HB3 0.22 0.14 0.20 -0.04 1.99 2.51 1fh3A1 GLU 63 HG2 0.06 -0.01 -0.00 -0.04 2.34 2.34 1fh3A1 GLU 63 HG3 0.16 -0.02 -0.04 -0.04 2.34 2.40 1fh3A1 LYS 64 H 0.06 0.79 0.37 -0.55 8.42 9.08 1fh3A1 LYS 64 HA -0.00 0.02 0.41 -0.75 4.32 3.99 1fh3A1 LYS 64 HB2 0.03 0.07 -0.22 -0.04 1.87 1.71 1fh3A1 LYS 64 HB3 0.03 0.14 -0.01 -0.04 1.79 1.91 1fh3A1 LYS 64 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1fh3A1 LYS 64 HG3 -0.04 -0.07 0.17 -0.04 1.46 1.49 1fh3A1 LYS 64 HD2 -0.02 -0.05 0.15 -0.04 1.69 1.73 1fh3A1 LYS 64 HD3 -0.00 0.14 0.19 -0.04 1.68 1.97 1fh3A1 LYS 64 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.97 1fh3A1 LYS 64 HE3 -0.04 -0.02 0.07 -0.04 2.99 2.95 1fh3A1 CYS 65 H -0.04 0.06 0.20 -0.55 8.50 8.17 1fh3A1 CYS 65 HA -0.14 0.21 0.45 -0.75 4.58 4.35 1fh3A1 CYS 65 HB2 -0.09 0.04 0.17 -0.04 2.97 3.04 1fh3A1 CYS 65 HB3 -0.08 -0.06 0.15 -0.04 2.97 2.94 1fh3A1 HIS 66 H -0.11 0.22 0.01 -0.55 8.41 7.98 1fh3A1 HIS 66 HA -0.03 0.12 0.72 -0.75 4.63 4.68 1fh3A1 HIS 66 HB2 -0.04 0.13 0.45 -0.04 3.26 3.75 1fh3A1 HIS 66 HB3 -0.03 -0.07 0.22 -0.04 3.20 3.27 1fh3A1 HIS 66 HD2 -0.02 0.09 -0.59 -0.04 6.97 6.40 1fh3A1 HIS 66 HE1 -0.02 -0.06 -0.08 -0.04 7.75 7.54 1fh3A1 SER 67 H 0.11 0.18 0.11 -0.55 8.46 8.31 1fh3A1 SER 67 HA -0.00 0.08 0.30 -0.75 4.49 4.12 1fh3A1 SER 67 HB2 -0.02 -0.00 0.07 -0.04 3.95 3.96 1fh3A1 SER 67 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95