============================================================================= 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 -0.301 -3.243 6.306 -99.200 -91.000 TYR 14 0.840 0.054 -0.366 -5.371 -99.200 -91.000 HIS 15 0.900 -4.472 -7.550 -4.696 -99.200 -91.000 PHE 17 1.000 1.681 -11.525 -5.126 -99.200 -91.000 HIS 36 0.900 6.672 -5.099 6.244 -99.200 -91.000 PHE 39 1.000 -4.072 -5.303 6.499 -99.200 -91.000 HIS 43 0.900 -10.437 -2.163 1.545 -99.200 -91.000 TRP 48 1.040 5.293 -0.981 6.167 -99.200 -91.000 TRP6 48 1.020 3.587 -0.469 7.728 -99.200 -91.000 HIS 66 0.900 -12.522 6.727 -2.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A7 VAL 1 HA -0.03 -0.06 0.21 -0.75 4.13 3.49 1fh3A7 VAL 1 HB -0.04 0.04 -0.12 -0.04 2.12 1.96 1fh3A7 VAL 1 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 1fh3A7 VAL 1 HG23 -0.02 -0.03 -0.13 -0.04 0.95 0.73 1fh3A7 ARG 2 H -0.06 0.73 0.24 -0.55 8.46 8.82 1fh3A7 ARG 2 HA -0.06 0.18 0.85 -0.75 4.34 4.55 1fh3A7 ARG 2 HB2 -0.13 -0.06 -0.16 -0.04 1.90 1.51 1fh3A7 ARG 2 HB3 -0.13 -0.01 -0.13 -0.04 1.80 1.48 1fh3A7 ARG 2 HG2 -0.08 -0.04 -0.12 -0.04 1.67 1.39 1fh3A7 ARG 2 HG3 -0.05 0.03 -0.11 -0.04 1.67 1.50 1fh3A7 ARG 2 HD2 -0.05 -0.04 -0.28 -0.04 3.22 2.82 1fh3A7 ARG 2 HD3 -0.07 0.01 -0.20 -0.04 3.22 2.92 1fh3A7 ASP 3 H -0.12 0.60 0.21 -0.55 8.40 8.54 1fh3A7 ASP 3 HA -0.30 0.09 0.45 -0.75 4.63 4.11 1fh3A7 ASP 3 HB2 0.06 0.00 0.15 -0.04 2.71 2.88 1fh3A7 ASP 3 HB3 0.10 0.03 0.22 -0.04 2.70 3.01 1fh3A7 GLY 4 H -1.11 0.68 0.29 -0.55 8.43 7.74 1fh3A7 GLY 4 HA2 -0.60 0.08 0.40 -0.51 4.01 3.38 1fh3A7 GLY 4 HA3 -0.42 0.08 0.35 -0.51 4.01 3.51 1fh3A7 TYR 5 H -0.21 0.17 0.22 -0.55 8.29 7.92 1fh3A7 TYR 5 HA -0.40 0.13 1.04 -0.75 4.56 4.58 1fh3A7 TYR 5 HB2 -0.32 -0.08 0.14 -0.04 3.06 2.76 1fh3A7 TYR 5 HB3 -0.28 0.07 0.03 -0.04 2.98 2.75 1fh3A7 TYR 5 HD2 -0.15 0.02 -0.25 -0.04 7.15 6.73 1fh3A7 TYR 5 HE2 0.05 0.01 -0.10 -0.04 6.85 6.77 1fh3A7 ILE 6 H -0.10 0.84 0.30 -0.55 8.25 8.74 1fh3A7 ILE 6 HA -0.07 0.11 0.81 -0.75 4.18 4.27 1fh3A7 ILE 6 HB -0.18 -0.01 -0.14 -0.04 1.89 1.51 1fh3A7 ILE 6 HG12 0.20 0.13 0.04 -0.04 1.49 1.82 1fh3A7 ILE 6 HG13 -0.04 0.02 0.01 -0.04 1.21 1.16 1fh3A7 ILE 6 HG23 -0.11 -0.01 -0.26 -0.04 0.93 0.51 1fh3A7 ILE 6 HD13 -0.17 0.00 -0.11 -0.04 0.88 0.56 1fh3A7 ALA 7 H 0.11 0.85 0.36 -0.55 8.40 9.17 1fh3A7 ALA 7 HA 0.07 -0.00 0.43 -0.75 4.34 4.09 1fh3A7 ALA 7 HB3 0.00 -0.04 -0.35 -0.04 1.41 0.98 1fh3A7 GLN 8 H -0.18 0.86 0.18 -0.55 8.47 8.78 1fh3A7 GLN 8 HA -0.15 0.15 0.49 -0.75 4.36 4.09 1fh3A7 GLN 8 HB2 -0.42 0.03 -0.01 -0.04 2.15 1.71 1fh3A7 GLN 8 HB3 -0.18 -0.07 -0.18 -0.04 2.02 1.56 1fh3A7 GLN 8 HG2 -0.17 -0.04 -0.05 -0.04 2.40 2.10 1fh3A7 GLN 8 HG3 -0.13 0.12 0.05 -0.04 2.39 2.39 1fh3A7 GLN 8 HE21 -0.38 0.00 -0.04 -0.04 6.97 6.51 1fh3A7 GLN 8 HE22 -0.40 -0.03 -0.03 -0.04 7.69 7.18 1fh3A7 PRO 9 HA -0.09 0.01 0.58 -0.51 4.44 4.43 1fh3A7 PRO 9 HB2 -0.06 -0.01 0.14 -0.04 2.28 2.31 1fh3A7 PRO 9 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 1fh3A7 PRO 9 HG2 -0.02 0.03 0.13 -0.04 2.03 2.14 1fh3A7 PRO 9 HG3 -0.02 0.07 0.12 -0.04 2.03 2.17 1fh3A7 PRO 9 HD2 -0.03 0.07 0.26 -0.04 3.68 3.93 1fh3A7 PRO 9 HD3 0.00 0.30 0.17 -0.04 3.65 4.08 1fh3A7 GLU 10 H -0.22 0.58 0.17 -0.55 8.60 8.58 1fh3A7 GLU 10 HA -0.15 0.03 0.51 -0.75 4.29 3.92 1fh3A7 GLU 10 HB2 -1.01 0.05 0.01 -0.04 2.09 1.10 1fh3A7 GLU 10 HB3 -0.54 0.02 -0.07 -0.04 1.99 1.36 1fh3A7 GLU 10 HG2 -0.17 -0.08 -0.09 -0.04 2.34 1.96 1fh3A7 GLU 10 HG3 -0.20 0.09 -0.06 -0.04 2.34 2.12 1fh3A7 ASN 11 H -0.07 0.51 0.14 -0.55 8.53 8.57 1fh3A7 ASN 11 HA 0.03 0.05 0.17 -0.75 4.76 4.26 1fh3A7 ASN 11 HB2 0.06 0.02 -0.36 -0.04 2.88 2.56 1fh3A7 ASN 11 HB3 0.12 0.27 -0.20 -0.04 2.79 2.95 1fh3A7 ASN 11 HD21 0.21 0.41 -0.44 -0.04 7.03 7.18 1fh3A7 ASN 11 HD22 0.15 -0.06 -0.53 -0.04 7.74 7.26 1fh3A7 CYS 12 H -0.06 0.37 -0.11 -0.55 8.50 8.15 1fh3A7 CYS 12 HA -0.06 0.11 0.85 -0.75 4.58 4.73 1fh3A7 CYS 12 HB2 -0.10 -0.01 -0.08 -0.04 2.97 2.73 1fh3A7 CYS 12 HB3 -0.07 0.03 -0.04 -0.04 2.97 2.85 1fh3A7 VAL 13 H 0.00 0.12 0.04 -0.55 8.24 7.85 1fh3A7 VAL 13 HA -0.01 -0.01 0.09 -0.75 4.13 3.44 1fh3A7 VAL 13 HB -0.08 0.10 0.02 -0.04 2.12 2.12 1fh3A7 VAL 13 HG13 0.14 0.00 -0.10 -0.04 0.97 0.96 1fh3A7 VAL 13 HG23 -0.26 -0.00 -0.24 -0.04 0.95 0.41 1fh3A7 TYR 14 H 0.05 0.29 0.32 -0.55 8.29 8.39 1fh3A7 TYR 14 HA 0.04 0.15 0.77 -0.75 4.56 4.77 1fh3A7 TYR 14 HB2 -0.04 0.05 -0.15 -0.04 3.06 2.87 1fh3A7 TYR 14 HB3 -0.02 0.03 -0.12 -0.04 2.98 2.83 1fh3A7 TYR 14 HD2 -0.00 -0.06 -0.20 -0.04 7.15 6.84 1fh3A7 TYR 14 HE2 -0.00 0.05 -0.09 -0.04 6.85 6.76 1fh3A7 HIS 15 H 0.27 0.10 0.08 -0.55 8.41 8.31 1fh3A7 HIS 15 HA -0.07 0.28 0.33 -0.75 4.63 4.41 1fh3A7 HIS 15 HB2 -0.08 -0.05 0.04 -0.04 3.26 3.14 1fh3A7 HIS 15 HB3 -0.35 0.06 0.08 -0.04 3.20 2.94 1fh3A7 HIS 15 HD2 -0.05 -0.00 0.03 -0.04 6.97 6.89 1fh3A7 HIS 15 HE1 -0.02 0.01 -0.10 -0.04 7.75 7.59 1fh3A7 CYS 16 H -0.39 0.73 0.31 -0.55 8.50 8.60 1fh3A7 CYS 16 HA -0.32 -0.00 0.64 -0.75 4.58 4.14 1fh3A7 CYS 16 HB2 -0.06 0.06 -0.40 -0.04 2.97 2.54 1fh3A7 CYS 16 HB3 -0.02 0.02 0.00 -0.04 2.97 2.93 1fh3A7 PHE 17 H 0.05 0.72 0.46 -0.55 8.34 9.01 1fh3A7 PHE 17 HA 0.08 0.17 0.65 -0.75 4.62 4.77 1fh3A7 PHE 17 HB2 0.06 -0.03 -0.04 -0.04 3.15 3.10 1fh3A7 PHE 17 HB3 0.06 0.08 0.06 -0.04 3.06 3.22 1fh3A7 PHE 17 HD2 0.07 -0.01 -0.04 -0.04 7.28 7.26 1fh3A7 PHE 17 HE2 0.06 -0.04 -0.08 -0.04 7.38 7.28 1fh3A7 PHE 17 HZ 0.06 0.04 -0.11 -0.04 7.32 7.28 1fh3A7 PRO 18 HA 0.12 0.12 0.72 -0.51 4.44 4.89 1fh3A7 PRO 18 HB2 0.08 0.04 0.24 -0.04 2.28 2.60 1fh3A7 PRO 18 HB3 0.08 0.04 0.16 -0.04 2.02 2.27 1fh3A7 PRO 18 HG2 0.10 0.03 0.08 -0.04 2.03 2.20 1fh3A7 PRO 18 HG3 0.08 0.07 0.10 -0.04 2.03 2.25 1fh3A7 PRO 18 HD2 0.22 0.10 0.21 -0.04 3.68 4.17 1fh3A7 PRO 18 HD3 0.13 0.15 0.09 -0.04 3.65 3.98 1fh3A7 GLY 19 H 0.20 0.66 -0.32 -0.55 8.43 8.43 1fh3A7 GLY 19 HA2 0.10 0.12 0.44 -0.51 4.01 4.16 1fh3A7 GLY 19 HA3 0.13 0.06 0.24 -0.51 4.01 3.92 1fh3A7 SER 20 H 0.10 0.27 0.12 -0.55 8.46 8.41 1fh3A7 SER 20 HA 0.13 0.14 0.44 -0.75 4.49 4.44 1fh3A7 SER 20 HB2 0.08 0.10 0.07 -0.04 3.95 4.16 1fh3A7 SER 20 HB3 0.09 0.03 0.13 -0.04 3.93 4.14 1fh3A7 SER 21 H 0.15 0.14 -0.28 -0.55 8.46 7.93 1fh3A7 SER 21 HA 0.07 0.13 0.19 -0.75 4.49 4.12 1fh3A7 SER 21 HB2 0.04 0.11 -0.03 -0.04 3.95 4.02 1fh3A7 SER 21 HB3 0.04 0.06 0.05 -0.04 3.93 4.04 1fh3A7 GLY 22 H 0.27 0.10 -0.03 -0.55 8.43 8.22 1fh3A7 GLY 22 HA2 0.12 0.14 0.43 -0.51 4.01 4.20 1fh3A7 GLY 22 HA3 0.30 0.08 0.24 -0.51 4.01 4.12 1fh3A7 CYS 23 H 0.16 -0.02 -0.33 -0.55 8.50 7.76 1fh3A7 CYS 23 HA -0.02 0.13 0.25 -0.75 4.58 4.19 1fh3A7 CYS 23 HB2 0.03 0.07 0.10 -0.04 2.97 3.13 1fh3A7 CYS 23 HB3 0.08 -0.10 0.04 -0.04 2.97 2.95 1fh3A7 ASP 24 H 0.05 0.73 -0.05 -0.55 8.40 8.59 1fh3A7 ASP 24 HA 0.00 0.02 0.20 -0.75 4.63 4.10 1fh3A7 ASP 24 HB2 0.05 -0.03 0.10 -0.04 2.71 2.78 1fh3A7 ASP 24 HB3 0.04 0.05 0.06 -0.04 2.70 2.80 1fh3A7 THR 25 H 0.02 0.29 -0.31 -0.55 8.28 7.74 1fh3A7 THR 25 HA -0.00 0.05 0.48 -0.75 4.39 4.16 1fh3A7 THR 25 HB 0.03 0.10 0.17 -0.04 4.32 4.57 1fh3A7 THR 25 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1fh3A7 LEU 26 H -0.05 0.61 -0.06 -0.55 8.37 8.32 1fh3A7 LEU 26 HA -0.09 0.02 0.37 -0.75 4.35 3.89 1fh3A7 LEU 26 HB2 -0.28 0.07 0.11 -0.04 1.64 1.49 1fh3A7 LEU 26 HB3 -0.61 -0.03 -0.02 -0.04 1.64 0.93 1fh3A7 LEU 26 HG 0.01 0.04 0.06 -0.04 1.64 1.71 1fh3A7 LEU 26 HD13 0.18 -0.04 -0.10 -0.04 0.93 0.94 1fh3A7 LEU 26 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.94 1fh3A7 CYS 27 H -0.16 0.77 -0.02 -0.55 8.50 8.54 1fh3A7 CYS 27 HA -0.21 -0.01 0.37 -0.75 4.58 3.98 1fh3A7 CYS 27 HB2 -0.12 0.03 -0.00 -0.04 2.97 2.84 1fh3A7 CYS 27 HB3 -0.06 0.04 -0.00 -0.04 2.97 2.91 1fh3A7 LYS 28 H -0.06 0.52 -0.28 -0.55 8.42 8.05 1fh3A7 LYS 28 HA -0.03 0.32 0.38 -0.75 4.32 4.23 1fh3A7 LYS 28 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 1fh3A7 LYS 28 HB3 -0.02 0.06 0.22 -0.04 1.79 2.01 1fh3A7 LYS 28 HG2 -0.01 -0.04 -0.14 -0.04 1.46 1.23 1fh3A7 LYS 28 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1fh3A7 LYS 28 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1fh3A7 LYS 28 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1fh3A7 LYS 28 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1fh3A7 LYS 28 HE3 0.00 -0.06 0.00 -0.04 2.99 2.90 1fh3A7 GLU 29 H -0.05 0.48 -0.05 -0.55 8.60 8.43 1fh3A7 GLU 29 HA -0.02 0.05 0.33 -0.75 4.29 3.90 1fh3A7 GLU 29 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.10 1fh3A7 GLU 29 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1fh3A7 GLU 29 HG2 -0.05 0.13 0.20 -0.04 2.34 2.58 1fh3A7 GLU 29 HG3 -0.02 0.00 -0.06 -0.04 2.34 2.23 1fh3A7 LYS 30 H -0.07 0.37 -0.34 -0.55 8.42 7.82 1fh3A7 LYS 30 HA -0.02 0.10 0.79 -0.75 4.32 4.44 1fh3A7 LYS 30 HB2 -0.10 0.07 0.07 -0.04 1.87 1.87 1fh3A7 LYS 30 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.80 1fh3A7 LYS 30 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.38 1fh3A7 LYS 30 HG3 0.07 -0.07 0.00 -0.04 1.46 1.42 1fh3A7 LYS 30 HD2 0.03 -0.01 0.06 -0.04 1.69 1.73 1fh3A7 LYS 30 HD3 0.02 0.08 -0.04 -0.04 1.68 1.70 1fh3A7 LYS 30 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 1fh3A7 LYS 30 HE3 0.10 -0.03 -0.02 -0.04 2.99 2.99 1fh3A7 GLY 31 H -0.04 0.36 -0.41 -0.55 8.43 7.79 1fh3A7 GLY 31 HA2 -0.03 0.10 0.29 -0.51 4.01 3.86 1fh3A7 GLY 31 HA3 -0.03 -0.01 0.36 -0.51 4.01 3.82 1fh3A7 GLY 32 H -0.07 0.67 0.15 -0.55 8.43 8.64 1fh3A7 GLY 32 HA2 -0.06 0.31 0.70 -0.51 4.01 4.45 1fh3A7 GLY 32 HA3 -0.09 -0.15 0.22 -0.51 4.01 3.48 1fh3A7 THR 33 H -0.02 0.62 0.30 -0.55 8.28 8.64 1fh3A7 THR 33 HA -0.01 0.09 0.28 -0.75 4.39 4.00 1fh3A7 THR 33 HB 0.01 -0.07 0.03 -0.04 4.32 4.26 1fh3A7 THR 33 HG23 -0.00 0.04 0.04 -0.04 1.22 1.25 1fh3A7 SER 34 H 0.03 0.50 0.22 -0.55 8.46 8.66 1fh3A7 SER 34 HA 0.03 0.12 0.17 -0.75 4.49 4.07 1fh3A7 SER 34 HB2 0.08 -0.07 -0.04 -0.04 3.95 3.87 1fh3A7 SER 34 HB3 0.07 -0.03 0.20 -0.04 3.93 4.13 1fh3A7 GLY 35 H 0.12 0.65 0.32 -0.55 8.43 8.97 1fh3A7 GLY 35 HA2 0.32 -0.00 0.34 -0.51 4.01 4.16 1fh3A7 GLY 35 HA3 0.06 0.24 0.15 -0.51 4.01 3.96 1fh3A7 HIS 36 H -0.03 0.60 0.38 -0.55 8.41 8.81 1fh3A7 HIS 36 HA 0.07 0.03 0.57 -0.75 4.63 4.54 1fh3A7 HIS 36 HB2 0.01 -0.00 0.15 -0.04 3.26 3.38 1fh3A7 HIS 36 HB3 0.01 0.10 -0.07 -0.04 3.20 3.20 1fh3A7 HIS 36 HD2 -0.01 -0.03 -0.32 -0.04 6.97 6.57 1fh3A7 HIS 36 HE1 -0.71 0.04 -0.12 -0.04 7.75 6.92 1fh3A7 CYS 37 H 0.21 0.29 0.22 -0.55 8.50 8.67 1fh3A7 CYS 37 HA 0.12 0.17 0.95 -0.75 4.58 5.06 1fh3A7 CYS 37 HB2 0.13 -0.07 0.06 -0.04 2.97 3.05 1fh3A7 CYS 37 HB3 0.11 0.07 0.14 -0.04 2.97 3.25 1fh3A7 GLY 38 H 0.22 0.19 0.01 -0.55 8.43 8.30 1fh3A7 GLY 38 HA2 0.15 0.01 0.36 -0.51 4.01 4.02 1fh3A7 GLY 38 HA3 0.19 0.15 0.78 -0.51 4.01 4.62 1fh3A7 PHE 39 H 0.17 0.79 0.39 -0.55 8.34 9.13 1fh3A7 PHE 39 HA -0.02 0.12 0.39 -0.75 4.62 4.36 1fh3A7 PHE 39 HB2 -0.24 0.18 -0.10 -0.04 3.15 2.95 1fh3A7 PHE 39 HB3 -0.17 -0.18 0.09 -0.04 3.06 2.76 1fh3A7 PHE 39 HD2 -0.24 0.09 0.18 -0.04 7.28 7.26 1fh3A7 PHE 39 HE2 -0.20 0.05 0.10 -0.04 7.38 7.30 1fh3A7 PHE 39 HZ -0.20 0.02 0.04 -0.04 7.32 7.14 1fh3A7 LYS 40 H -0.83 0.09 0.17 -0.55 8.42 7.30 1fh3A7 LYS 40 HA -0.15 0.00 -0.04 -0.75 4.32 3.38 1fh3A7 LYS 40 HB2 -0.09 0.02 0.18 -0.04 1.87 1.94 1fh3A7 LYS 40 HB3 -0.05 0.14 0.29 -0.04 1.79 2.12 1fh3A7 LYS 40 HG2 -0.18 -0.01 -0.21 -0.04 1.46 1.03 1fh3A7 LYS 40 HG3 -0.08 0.03 -0.02 -0.04 1.46 1.34 1fh3A7 LYS 40 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.58 1fh3A7 LYS 40 HD3 -0.04 -0.08 -0.37 -0.04 1.68 1.16 1fh3A7 LYS 40 HE2 -0.05 -0.01 -0.11 -0.04 2.99 2.78 1fh3A7 LYS 40 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.87 1fh3A7 VAL 41 H -1.50 0.18 0.12 -0.55 8.24 6.49 1fh3A7 VAL 41 HA -0.34 0.22 0.59 -0.75 4.13 3.84 1fh3A7 VAL 41 HB -1.20 0.00 0.11 -0.04 2.12 0.99 1fh3A7 VAL 41 HG13 -0.19 0.03 -0.05 -0.04 0.97 0.72 1fh3A7 VAL 41 HG23 -0.49 -0.03 -0.07 -0.04 0.95 0.31 1fh3A7 GLY 42 H -0.15 0.22 0.09 -0.55 8.43 8.05 1fh3A7 GLY 42 HA2 -0.05 0.05 0.36 -0.51 4.01 3.86 1fh3A7 GLY 42 HA3 -0.12 0.06 0.38 -0.51 4.01 3.83 1fh3A7 HIS 43 H -0.01 0.25 0.28 -0.55 8.41 8.39 1fh3A7 HIS 43 HA -0.01 0.11 0.51 -0.75 4.63 4.49 1fh3A7 HIS 43 HB2 0.02 0.00 0.13 -0.04 3.26 3.37 1fh3A7 HIS 43 HB3 -0.00 -0.03 0.01 -0.04 3.20 3.13 1fh3A7 HIS 43 HD2 0.01 0.03 -0.08 -0.04 6.97 6.89 1fh3A7 HIS 43 HE1 0.02 0.14 0.04 -0.04 7.75 7.91 1fh3A7 GLY 44 H 0.06 0.67 0.11 -0.55 8.43 8.73 1fh3A7 GLY 44 HA2 -0.01 0.08 0.15 -0.51 4.01 3.72 1fh3A7 GLY 44 HA3 -0.00 0.09 0.19 -0.51 4.01 3.79 1fh3A7 LEU 45 H -0.03 0.17 0.04 -0.55 8.37 8.00 1fh3A7 LEU 45 HA 0.18 0.01 0.62 -0.75 4.35 4.40 1fh3A7 LEU 45 HB2 0.09 0.03 -0.20 -0.04 1.64 1.52 1fh3A7 LEU 45 HB3 0.01 0.01 -0.01 -0.04 1.64 1.60 1fh3A7 LEU 45 HG -0.02 0.05 -0.26 -0.04 1.64 1.37 1fh3A7 LEU 45 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 1fh3A7 LEU 45 HD23 -0.02 0.03 -0.08 -0.04 0.89 0.79 1fh3A7 ALA 46 H 0.10 0.19 0.19 -0.55 8.40 8.32 1fh3A7 ALA 46 HA -0.06 0.44 0.86 -0.75 4.34 4.83 1fh3A7 ALA 46 HB3 -0.19 0.03 0.04 -0.04 1.41 1.25 1fh3A7 CYS 47 H 0.08 0.44 0.31 -0.55 8.50 8.78 1fh3A7 CYS 47 HA 0.09 0.09 0.84 -0.75 4.58 4.85 1fh3A7 CYS 47 HB2 0.01 0.11 -0.21 -0.04 2.97 2.84 1fh3A7 CYS 47 HB3 0.03 -0.00 -0.01 -0.04 2.97 2.94 1fh3A7 TRP 48 H 0.02 0.46 0.41 -0.55 7.97 8.31 1fh3A7 TRP 48 HA -0.39 0.14 1.07 -0.75 4.62 4.69 1fh3A7 TRP 48 HB2 -0.88 0.01 0.01 -0.04 3.23 2.33 1fh3A7 TRP 48 HB3 -0.89 -0.20 0.13 -0.04 3.23 2.23 1fh3A7 TRP 48 HD1 -0.10 -0.09 -0.27 -0.04 7.22 6.72 1fh3A7 TRP 48 HE1 -0.04 -0.05 -0.17 -0.04 10.20 9.91 1fh3A7 TRP 48 HE3 -1.87 -0.05 -0.12 -0.04 7.59 5.50 1fh3A7 TRP 48 HZ2 -0.09 -0.02 -0.05 -0.04 7.44 7.24 1fh3A7 TRP 48 HZ3 -0.56 -0.04 -0.14 -0.04 7.13 6.35 1fh3A7 TRP 48 HH2 -0.13 0.02 -0.12 -0.04 7.19 6.92 1fh3A7 CYS 49 H -1.40 0.70 0.39 -0.55 8.50 7.64 1fh3A7 CYS 49 HA -0.14 0.21 0.54 -0.75 4.58 4.43 1fh3A7 CYS 49 HB2 -0.34 -0.06 -0.11 -0.04 2.97 2.41 1fh3A7 CYS 49 HB3 -0.21 0.08 -0.11 -0.04 2.97 2.70 1fh3A7 ASN 50 H -0.05 0.49 0.33 -0.55 8.53 8.75 1fh3A7 ASN 50 HA -0.10 0.08 0.98 -0.75 4.76 4.97 1fh3A7 ASN 50 HB2 0.21 -0.01 0.05 -0.04 2.88 3.10 1fh3A7 ASN 50 HB3 0.08 0.04 -0.03 -0.04 2.79 2.85 1fh3A7 ASN 50 HD21 0.09 0.03 0.02 -0.04 7.03 7.13 1fh3A7 ASN 50 HD22 0.16 0.00 0.02 -0.04 7.74 7.88 1fh3A7 ALA 51 H -0.06 0.23 0.28 -0.55 8.40 8.31 1fh3A7 ALA 51 HA -0.04 0.13 0.36 -0.75 4.34 4.03 1fh3A7 ALA 51 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1fh3A7 LEU 52 H -0.10 0.44 0.14 -0.55 8.37 8.30 1fh3A7 LEU 52 HA -0.07 0.45 0.77 -0.75 4.35 4.75 1fh3A7 LEU 52 HB2 -0.12 -0.15 -0.04 -0.04 1.64 1.29 1fh3A7 LEU 52 HB3 -0.08 0.12 -0.08 -0.04 1.64 1.55 1fh3A7 LEU 52 HG -0.15 -0.12 -0.30 -0.04 1.64 1.02 1fh3A7 LEU 52 HD13 -0.16 -0.03 -0.20 -0.04 0.93 0.49 1fh3A7 LEU 52 HD23 -0.09 0.06 -0.35 -0.04 0.89 0.48 1fh3A7 PRO 53 HA -0.03 0.12 0.54 -0.51 4.44 4.57 1fh3A7 PRO 53 HB2 -0.02 -0.09 0.00 -0.04 2.28 2.14 1fh3A7 PRO 53 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 1fh3A7 PRO 53 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1fh3A7 PRO 53 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 1fh3A7 PRO 53 HD2 -0.04 0.10 0.26 -0.04 3.68 3.96 1fh3A7 PRO 53 HD3 -0.04 0.58 0.41 -0.04 3.65 4.56 1fh3A7 ASP 54 H -0.02 0.18 0.13 -0.55 8.40 8.14 1fh3A7 ASP 54 HA -0.03 0.17 0.34 -0.75 4.63 4.35 1fh3A7 ASP 54 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.77 1fh3A7 ASP 54 HB3 -0.02 0.02 0.18 -0.04 2.70 2.84 1fh3A7 ASN 55 H -0.02 0.19 -0.71 -0.55 8.53 7.45 1fh3A7 ASN 55 HA -0.01 0.16 0.80 -0.75 4.76 4.96 1fh3A7 ASN 55 HB2 -0.01 -0.02 0.12 -0.04 2.88 2.94 1fh3A7 ASN 55 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.68 1fh3A7 ASN 55 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.92 1fh3A7 ASN 55 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.71 1fh3A7 VAL 56 H -0.03 0.25 0.07 -0.55 8.24 7.99 1fh3A7 VAL 56 HA -0.01 0.14 0.75 -0.75 4.13 4.25 1fh3A7 VAL 56 HB -0.04 -0.01 -0.06 -0.04 2.12 1.96 1fh3A7 VAL 56 HG13 -0.01 0.02 0.05 -0.04 0.97 1.00 1fh3A7 VAL 56 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 1fh3A7 GLY 57 H -0.01 0.54 0.26 -0.55 8.43 8.67 1fh3A7 GLY 57 HA2 -0.03 0.14 0.63 -0.51 4.01 4.24 1fh3A7 GLY 57 HA3 -0.03 -0.02 0.24 -0.51 4.01 3.69 1fh3A7 ILE 58 H -0.03 0.20 -0.04 -0.55 8.25 7.84 1fh3A7 ILE 58 HA -0.01 0.14 0.61 -0.75 4.18 4.16 1fh3A7 ILE 58 HB -0.08 0.14 0.25 -0.04 1.89 2.16 1fh3A7 ILE 58 HG12 -0.05 -0.04 -0.17 -0.04 1.49 1.18 1fh3A7 ILE 58 HG13 -0.06 0.19 -0.09 -0.04 1.21 1.22 1fh3A7 ILE 58 HG23 -0.07 0.02 -0.28 -0.04 0.93 0.56 1fh3A7 ILE 58 HD13 -0.13 0.01 -0.13 -0.04 0.88 0.58 1fh3A7 ILE 59 H -0.04 0.34 0.07 -0.55 8.25 8.07 1fh3A7 ILE 59 HA 0.01 -0.02 0.49 -0.75 4.18 3.91 1fh3A7 ILE 59 HB -0.03 0.05 0.10 -0.04 1.89 1.97 1fh3A7 ILE 59 HG12 -0.04 0.24 -0.07 -0.04 1.49 1.58 1fh3A7 ILE 59 HG13 -0.12 -0.02 0.00 -0.04 1.21 1.04 1fh3A7 ILE 59 HG23 -0.06 -0.03 0.01 -0.04 0.93 0.81 1fh3A7 ILE 59 HD13 -0.03 0.02 -0.22 -0.04 0.88 0.60 1fh3A7 VAL 60 H 0.04 0.14 0.15 -0.55 8.24 8.01 1fh3A7 VAL 60 HA 0.02 0.21 0.68 -0.75 4.13 4.29 1fh3A7 VAL 60 HB 0.04 0.07 -0.20 -0.04 2.12 1.98 1fh3A7 VAL 60 HG13 0.15 -0.00 -0.09 -0.04 0.97 0.98 1fh3A7 VAL 60 HG23 0.03 0.03 -0.05 -0.04 0.95 0.91 1fh3A7 GLU 61 H 0.00 -0.02 -0.02 -0.55 8.60 8.01 1fh3A7 GLU 61 HA 0.06 0.11 0.12 -0.75 4.29 3.82 1fh3A7 GLU 61 HB2 -0.16 -0.08 0.10 -0.04 2.09 1.91 1fh3A7 GLU 61 HB3 -0.07 -0.01 0.08 -0.04 1.99 1.94 1fh3A7 GLU 61 HG2 -0.04 0.05 -0.08 -0.04 2.34 2.24 1fh3A7 GLU 61 HG3 0.02 0.15 0.11 -0.04 2.34 2.58 1fh3A7 GLY 62 H 0.04 0.71 0.11 -0.55 8.43 8.74 1fh3A7 GLY 62 HA2 0.02 -0.03 0.50 -0.51 4.01 3.98 1fh3A7 GLY 62 HA3 0.02 0.10 0.28 -0.51 4.01 3.90 1fh3A7 GLU 63 H 0.04 0.35 0.07 -0.55 8.60 8.52 1fh3A7 GLU 63 HA 0.01 0.19 0.75 -0.75 4.29 4.49 1fh3A7 GLU 63 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 1fh3A7 GLU 63 HB3 0.03 0.09 0.10 -0.04 1.99 2.17 1fh3A7 GLU 63 HG2 -0.07 -0.03 0.11 -0.04 2.34 2.30 1fh3A7 GLU 63 HG3 -0.08 0.00 0.08 -0.04 2.34 2.30 1fh3A7 LYS 64 H 0.08 0.41 0.15 -0.55 8.42 8.51 1fh3A7 LYS 64 HA 0.27 0.08 0.75 -0.75 4.32 4.66 1fh3A7 LYS 64 HB2 0.07 -0.01 -0.30 -0.04 1.87 1.59 1fh3A7 LYS 64 HB3 0.04 0.11 -0.01 -0.04 1.79 1.89 1fh3A7 LYS 64 HG2 -0.06 -0.08 0.14 -0.04 1.46 1.42 1fh3A7 LYS 64 HG3 0.20 0.01 0.10 -0.04 1.46 1.74 1fh3A7 LYS 64 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 1fh3A7 LYS 64 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1fh3A7 LYS 64 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 1fh3A7 LYS 64 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1fh3A7 CYS 65 H -0.08 0.05 0.17 -0.55 8.50 8.08 1fh3A7 CYS 65 HA 0.04 0.20 0.40 -0.75 4.58 4.47 1fh3A7 CYS 65 HB2 -0.22 0.03 0.16 -0.04 2.97 2.90 1fh3A7 CYS 65 HB3 -0.13 -0.07 0.14 -0.04 2.97 2.87 1fh3A7 HIS 66 H -0.09 0.84 0.39 -0.55 8.41 9.00 1fh3A7 HIS 66 HA -0.02 0.04 0.45 -0.75 4.63 4.35 1fh3A7 HIS 66 HB2 -0.01 -0.09 0.13 -0.04 3.26 3.25 1fh3A7 HIS 66 HB3 -0.01 0.07 -0.07 -0.04 3.20 3.15 1fh3A7 HIS 66 HD2 -0.00 0.11 -0.08 -0.04 6.97 6.94 1fh3A7 HIS 66 HE1 0.01 -0.06 -0.08 -0.04 7.75 7.58 1fh3A7 SER 67 H 0.09 0.13 0.06 -0.55 8.46 8.19 1fh3A7 SER 67 HA -0.05 0.17 0.32 -0.75 4.49 4.17 1fh3A7 SER 67 HB2 0.04 0.01 0.08 -0.04 3.95 4.03 1fh3A7 SER 67 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00