============================================================================= 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 -1.111 -3.401 6.217 -99.200 -91.000 TYR 14 0.840 -0.671 -1.309 -5.966 -99.200 -91.000 HIS 15 0.900 -5.172 -8.173 -3.612 -99.200 -91.000 PHE 17 1.000 2.857 -10.033 -7.066 -99.200 -91.000 HIS 36 0.900 8.969 -5.433 6.064 -99.200 -91.000 PHE 39 1.000 -5.179 -11.290 4.823 -99.200 -91.000 HIS 43 0.900 -10.168 -3.027 2.026 -99.200 -91.000 TRP 48 1.040 4.987 -1.269 6.368 -99.200 -91.000 TRP6 48 1.020 3.293 -0.323 7.724 -99.200 -91.000 HIS 66 0.900 -12.293 6.755 -0.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A8 VAL 1 HA -0.03 -0.05 0.28 -0.75 4.13 3.58 1fh3A8 VAL 1 HB -0.04 -0.08 0.28 -0.04 2.12 2.24 1fh3A8 VAL 1 HG13 -0.02 -0.03 0.03 -0.04 0.97 0.91 1fh3A8 VAL 1 HG23 -0.02 -0.02 -0.10 -0.04 0.95 0.77 1fh3A8 ARG 2 H -0.06 0.62 0.33 -0.55 8.46 8.80 1fh3A8 ARG 2 HA -0.03 0.10 0.27 -0.75 4.34 3.93 1fh3A8 ARG 2 HB2 -0.06 -0.01 -0.01 -0.04 1.90 1.78 1fh3A8 ARG 2 HB3 -0.03 0.05 0.02 -0.04 1.80 1.80 1fh3A8 ARG 2 HG2 -0.11 -0.06 -0.43 -0.04 1.67 1.03 1fh3A8 ARG 2 HG3 -0.07 -0.04 -0.23 -0.04 1.67 1.29 1fh3A8 ARG 2 HD2 -0.04 -0.04 -0.43 -0.04 3.22 2.67 1fh3A8 ARG 2 HD3 -0.06 0.04 -0.33 -0.04 3.22 2.84 1fh3A8 ASP 3 H -0.08 0.54 0.14 -0.55 8.40 8.45 1fh3A8 ASP 3 HA -0.33 0.14 0.58 -0.75 4.63 4.27 1fh3A8 ASP 3 HB2 0.07 -0.04 0.03 -0.04 2.71 2.72 1fh3A8 ASP 3 HB3 -0.07 -0.01 0.07 -0.04 2.70 2.66 1fh3A8 GLY 4 H -0.97 0.67 0.23 -0.55 8.43 7.81 1fh3A8 GLY 4 HA2 -0.31 0.07 0.32 -0.51 4.01 3.58 1fh3A8 GLY 4 HA3 -0.22 0.07 0.29 -0.51 4.01 3.64 1fh3A8 TYR 5 H 0.21 0.13 0.14 -0.55 8.29 8.22 1fh3A8 TYR 5 HA 0.11 0.17 0.89 -0.75 4.56 4.98 1fh3A8 TYR 5 HB2 0.05 -0.07 0.10 -0.04 3.06 3.11 1fh3A8 TYR 5 HB3 0.03 0.04 -0.08 -0.04 2.98 2.93 1fh3A8 TYR 5 HD2 0.22 -0.03 -0.18 -0.04 7.15 7.12 1fh3A8 TYR 5 HE2 0.11 -0.07 -0.29 -0.04 6.85 6.55 1fh3A8 ILE 6 H 0.06 0.42 -0.02 -0.55 8.25 8.16 1fh3A8 ILE 6 HA 0.02 0.14 0.73 -0.75 4.18 4.31 1fh3A8 ILE 6 HB -0.06 0.02 -0.14 -0.04 1.89 1.68 1fh3A8 ILE 6 HG12 0.27 0.09 -0.06 -0.04 1.49 1.75 1fh3A8 ILE 6 HG13 0.05 0.05 0.01 -0.04 1.21 1.28 1fh3A8 ILE 6 HG23 0.08 -0.04 -0.26 -0.04 0.93 0.67 1fh3A8 ILE 6 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.77 1fh3A8 ALA 7 H 0.08 0.83 0.28 -0.55 8.40 9.04 1fh3A8 ALA 7 HA 0.02 -0.02 0.44 -0.75 4.34 4.02 1fh3A8 ALA 7 HB3 -0.03 -0.01 -0.56 -0.04 1.41 0.77 1fh3A8 GLN 8 H -0.24 0.85 0.11 -0.55 8.47 8.64 1fh3A8 GLN 8 HA -0.18 0.16 0.83 -0.75 4.36 4.41 1fh3A8 GLN 8 HB2 -0.25 0.11 0.02 -0.04 2.15 1.99 1fh3A8 GLN 8 HB3 -0.19 0.04 0.10 -0.04 2.02 1.93 1fh3A8 GLN 8 HG2 -0.39 -0.02 0.01 -0.04 2.40 1.96 1fh3A8 GLN 8 HG3 -1.39 -0.13 -0.16 -0.04 2.39 0.67 1fh3A8 GLN 8 HE21 -0.38 0.26 -0.13 -0.04 6.97 6.68 1fh3A8 GLN 8 HE22 -0.18 -0.05 -0.04 -0.04 7.69 7.38 1fh3A8 PRO 9 HA -0.11 -0.03 0.36 -0.51 4.44 4.15 1fh3A8 PRO 9 HB2 -0.08 -0.00 0.13 -0.04 2.28 2.29 1fh3A8 PRO 9 HB3 -0.08 0.00 0.08 -0.04 2.02 1.98 1fh3A8 PRO 9 HG2 -0.05 0.04 0.14 -0.04 2.03 2.12 1fh3A8 PRO 9 HG3 -0.05 -0.01 0.15 -0.04 2.03 2.08 1fh3A8 PRO 9 HD2 -0.08 0.07 0.27 -0.04 3.68 3.89 1fh3A8 PRO 9 HD3 -0.06 0.24 0.27 -0.04 3.65 4.05 1fh3A8 GLU 10 H -0.22 0.63 0.23 -0.55 8.60 8.68 1fh3A8 GLU 10 HA -0.17 0.05 0.41 -0.75 4.29 3.83 1fh3A8 GLU 10 HB2 -1.14 0.02 -0.02 -0.04 2.09 0.91 1fh3A8 GLU 10 HB3 -0.48 0.01 -0.02 -0.04 1.99 1.46 1fh3A8 GLU 10 HG2 -0.15 0.01 0.01 -0.04 2.34 2.18 1fh3A8 GLU 10 HG3 -0.21 -0.01 -0.09 -0.04 2.34 1.99 1fh3A8 ASN 11 H -0.07 0.80 0.24 -0.55 8.53 8.95 1fh3A8 ASN 11 HA -0.01 -0.05 0.37 -0.75 4.76 4.32 1fh3A8 ASN 11 HB2 0.14 0.14 -0.19 -0.04 2.88 2.93 1fh3A8 ASN 11 HB3 0.17 0.13 -0.22 -0.04 2.79 2.82 1fh3A8 ASN 11 HD21 0.10 0.63 -0.26 -0.04 7.03 7.45 1fh3A8 ASN 11 HD22 0.01 0.07 -0.20 -0.04 7.74 7.58 1fh3A8 CYS 12 H -0.07 0.41 -0.44 -0.55 8.50 7.85 1fh3A8 CYS 12 HA 0.01 0.08 0.75 -0.75 4.58 4.66 1fh3A8 CYS 12 HB2 -0.11 0.06 -0.23 -0.04 2.97 2.64 1fh3A8 CYS 12 HB3 -0.07 0.01 -0.04 -0.04 2.97 2.83 1fh3A8 VAL 13 H 0.08 0.19 0.03 -0.55 8.24 8.00 1fh3A8 VAL 13 HA -0.00 -0.08 0.18 -0.75 4.13 3.47 1fh3A8 VAL 13 HB -0.05 0.18 0.18 -0.04 2.12 2.39 1fh3A8 VAL 13 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 1fh3A8 VAL 13 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.90 1fh3A8 TYR 14 H 0.11 0.19 0.33 -0.55 8.29 8.37 1fh3A8 TYR 14 HA 0.11 0.19 0.76 -0.75 4.56 4.86 1fh3A8 TYR 14 HB2 0.03 0.02 -0.10 -0.04 3.06 2.97 1fh3A8 TYR 14 HB3 0.05 -0.02 -0.08 -0.04 2.98 2.89 1fh3A8 TYR 14 HD2 0.04 -0.01 -0.11 -0.04 7.15 7.03 1fh3A8 TYR 14 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 1fh3A8 HIS 15 H 0.23 0.54 0.24 -0.55 8.41 8.87 1fh3A8 HIS 15 HA 0.01 0.20 0.41 -0.75 4.63 4.49 1fh3A8 HIS 15 HB2 -0.12 -0.03 -0.01 -0.04 3.26 3.06 1fh3A8 HIS 15 HB3 -0.13 0.03 0.05 -0.04 3.20 3.10 1fh3A8 HIS 15 HD2 -0.03 -0.09 0.06 -0.04 6.97 6.87 1fh3A8 HIS 15 HE1 -0.01 0.00 -0.11 -0.04 7.75 7.59 1fh3A8 CYS 16 H -0.00 0.13 -0.01 -0.55 8.50 8.07 1fh3A8 CYS 16 HA 0.01 0.14 0.73 -0.75 4.58 4.71 1fh3A8 CYS 16 HB2 0.08 0.10 -0.06 -0.04 2.97 3.04 1fh3A8 CYS 16 HB3 0.07 0.02 -0.07 -0.04 2.97 2.95 1fh3A8 PHE 17 H 0.23 0.19 0.13 -0.55 8.34 8.34 1fh3A8 PHE 17 HA 0.06 0.32 0.83 -0.75 4.62 5.07 1fh3A8 PHE 17 HB2 0.02 -0.29 0.06 -0.04 3.15 2.90 1fh3A8 PHE 17 HB3 0.03 0.13 -0.02 -0.04 3.06 3.16 1fh3A8 PHE 17 HD2 0.01 -0.08 -0.02 -0.04 7.28 7.15 1fh3A8 PHE 17 HE2 -0.00 0.06 -0.09 -0.04 7.38 7.30 1fh3A8 PHE 17 HZ 0.01 0.06 -0.06 -0.04 7.32 7.29 1fh3A8 PRO 18 HA 0.10 -0.02 0.29 -0.51 4.44 4.30 1fh3A8 PRO 18 HB2 0.07 0.06 0.19 -0.04 2.28 2.56 1fh3A8 PRO 18 HB3 0.07 0.06 0.07 -0.04 2.02 2.17 1fh3A8 PRO 18 HG2 0.07 0.08 0.08 -0.04 2.03 2.22 1fh3A8 PRO 18 HG3 0.08 0.05 0.03 -0.04 2.03 2.16 1fh3A8 PRO 18 HD2 0.09 0.15 0.18 -0.04 3.68 4.06 1fh3A8 PRO 18 HD3 0.05 0.18 -0.15 -0.04 3.65 3.69 1fh3A8 GLY 19 H 0.10 0.12 0.19 -0.55 8.43 8.30 1fh3A8 GLY 19 HA2 0.06 0.09 0.46 -0.51 4.01 4.11 1fh3A8 GLY 19 HA3 0.07 0.09 0.37 -0.51 4.01 4.04 1fh3A8 SER 20 H 0.13 0.64 0.19 -0.55 8.46 8.87 1fh3A8 SER 20 HA 0.11 -0.02 0.39 -0.75 4.49 4.21 1fh3A8 SER 20 HB2 0.04 0.10 0.25 -0.04 3.95 4.30 1fh3A8 SER 20 HB3 0.05 -0.02 0.01 -0.04 3.93 3.92 1fh3A8 SER 21 H 0.04 0.26 -0.21 -0.55 8.46 8.00 1fh3A8 SER 21 HA -0.01 0.12 0.12 -0.75 4.49 3.97 1fh3A8 SER 21 HB2 -0.05 -0.00 0.03 -0.04 3.95 3.89 1fh3A8 SER 21 HB3 -0.03 0.09 0.02 -0.04 3.93 3.96 1fh3A8 GLY 22 H -0.05 0.10 -0.00 -0.55 8.43 7.94 1fh3A8 GLY 22 HA2 -0.20 0.15 0.52 -0.51 4.01 3.98 1fh3A8 GLY 22 HA3 -0.55 0.08 0.35 -0.51 4.01 3.38 1fh3A8 CYS 23 H 0.21 0.30 0.17 -0.55 8.50 8.63 1fh3A8 CYS 23 HA 0.00 0.15 0.59 -0.75 4.58 4.56 1fh3A8 CYS 23 HB2 0.16 -0.04 0.21 -0.04 2.97 3.25 1fh3A8 CYS 23 HB3 0.08 0.02 0.09 -0.04 2.97 3.13 1fh3A8 ASP 24 H 0.04 0.55 -0.17 -0.55 8.40 8.27 1fh3A8 ASP 24 HA -0.02 0.08 0.42 -0.75 4.63 4.37 1fh3A8 ASP 24 HB2 0.01 -0.10 -0.25 -0.04 2.71 2.32 1fh3A8 ASP 24 HB3 -0.01 0.07 -0.21 -0.04 2.70 2.51 1fh3A8 THR 25 H -0.03 0.28 -0.47 -0.55 8.28 7.52 1fh3A8 THR 25 HA -0.03 0.07 0.55 -0.75 4.39 4.23 1fh3A8 THR 25 HB -0.06 0.15 0.18 -0.04 4.32 4.55 1fh3A8 THR 25 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.10 1fh3A8 LEU 26 H -0.06 0.31 -0.12 -0.55 8.37 7.96 1fh3A8 LEU 26 HA -0.06 0.04 0.41 -0.75 4.35 3.98 1fh3A8 LEU 26 HB2 -0.21 0.08 0.16 -0.04 1.64 1.63 1fh3A8 LEU 26 HB3 -0.25 0.00 0.00 -0.04 1.64 1.36 1fh3A8 LEU 26 HG -0.10 0.15 0.14 -0.04 1.64 1.79 1fh3A8 LEU 26 HD13 -0.56 -0.02 0.01 -0.04 0.93 0.31 1fh3A8 LEU 26 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.80 1fh3A8 CYS 27 H -0.06 0.68 -0.13 -0.55 8.50 8.44 1fh3A8 CYS 27 HA -0.05 -0.01 0.41 -0.75 4.58 4.18 1fh3A8 CYS 27 HB2 -0.04 0.06 0.17 -0.04 2.97 3.12 1fh3A8 CYS 27 HB3 -0.04 0.16 0.09 -0.04 2.97 3.15 1fh3A8 LYS 28 H -0.04 0.35 -0.36 -0.55 8.42 7.82 1fh3A8 LYS 28 HA -0.03 0.15 0.33 -0.75 4.32 4.02 1fh3A8 LYS 28 HB2 -0.03 0.13 0.19 -0.04 1.87 2.12 1fh3A8 LYS 28 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.66 1fh3A8 LYS 28 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.41 1fh3A8 LYS 28 HG3 -0.03 0.19 0.10 -0.04 1.46 1.69 1fh3A8 LYS 28 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.62 1fh3A8 LYS 28 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 1fh3A8 LYS 28 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1fh3A8 LYS 28 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 1fh3A8 GLU 29 H -0.02 0.40 -0.09 -0.55 8.60 8.34 1fh3A8 GLU 29 HA -0.01 0.06 0.34 -0.75 4.29 3.92 1fh3A8 GLU 29 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.10 1fh3A8 GLU 29 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.97 1fh3A8 GLU 29 HG2 -0.02 0.15 0.16 -0.04 2.34 2.59 1fh3A8 GLU 29 HG3 -0.00 0.07 -0.02 -0.04 2.34 2.34 1fh3A8 LYS 30 H -0.01 0.41 -0.26 -0.55 8.42 8.01 1fh3A8 LYS 30 HA 0.00 0.09 0.78 -0.75 4.32 4.44 1fh3A8 LYS 30 HB2 0.00 0.05 0.08 -0.04 1.87 1.97 1fh3A8 LYS 30 HB3 0.01 -0.05 0.03 -0.04 1.79 1.73 1fh3A8 LYS 30 HG2 0.10 -0.04 0.00 -0.04 1.46 1.48 1fh3A8 LYS 30 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 1fh3A8 LYS 30 HD2 0.03 -0.05 -0.19 -0.04 1.69 1.44 1fh3A8 LYS 30 HD3 0.03 0.06 -0.02 -0.04 1.68 1.71 1fh3A8 LYS 30 HE2 0.23 -0.02 -0.02 -0.04 2.99 3.14 1fh3A8 LYS 30 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 1fh3A8 GLY 31 H -0.02 0.35 -0.14 -0.55 8.43 8.06 1fh3A8 GLY 31 HA2 -0.02 0.11 0.18 -0.51 4.01 3.77 1fh3A8 GLY 31 HA3 -0.02 0.08 0.67 -0.51 4.01 4.22 1fh3A8 GLY 32 H -0.04 0.75 0.23 -0.55 8.43 8.83 1fh3A8 GLY 32 HA2 -0.07 0.11 0.85 -0.51 4.01 4.39 1fh3A8 GLY 32 HA3 -0.08 -0.06 0.43 -0.51 4.01 3.80 1fh3A8 THR 33 H -0.04 0.19 0.04 -0.55 8.28 7.93 1fh3A8 THR 33 HA -0.02 0.13 0.35 -0.75 4.39 4.10 1fh3A8 THR 33 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 1fh3A8 THR 33 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 1fh3A8 SER 34 H -0.04 0.46 -0.12 -0.55 8.46 8.22 1fh3A8 SER 34 HA -0.06 0.10 0.23 -0.75 4.49 4.01 1fh3A8 SER 34 HB2 0.04 -0.06 -0.05 -0.04 3.95 3.84 1fh3A8 SER 34 HB3 -0.04 0.00 0.12 -0.04 3.93 3.97 1fh3A8 GLY 35 H -0.23 0.64 0.29 -0.55 8.43 8.59 1fh3A8 GLY 35 HA2 0.15 -0.02 0.27 -0.51 4.01 3.90 1fh3A8 GLY 35 HA3 -0.02 0.11 0.29 -0.51 4.01 3.88 1fh3A8 HIS 36 H 0.18 0.70 0.39 -0.55 8.41 9.14 1fh3A8 HIS 36 HA 0.06 0.06 0.59 -0.75 4.63 4.59 1fh3A8 HIS 36 HB2 0.02 0.01 -0.12 -0.04 3.26 3.14 1fh3A8 HIS 36 HB3 -0.00 0.01 0.19 -0.04 3.20 3.35 1fh3A8 HIS 36 HD2 0.04 -0.05 -0.27 -0.04 6.97 6.65 1fh3A8 HIS 36 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 1fh3A8 CYS 37 H 0.16 0.18 0.20 -0.55 8.50 8.50 1fh3A8 CYS 37 HA 0.13 0.10 0.95 -0.75 4.58 5.00 1fh3A8 CYS 37 HB2 0.10 0.02 0.01 -0.04 2.97 3.06 1fh3A8 CYS 37 HB3 0.12 0.12 0.17 -0.04 2.97 3.34 1fh3A8 GLY 38 H 0.17 0.77 0.42 -0.55 8.43 9.24 1fh3A8 GLY 38 HA2 0.12 0.06 0.27 -0.51 4.01 3.95 1fh3A8 GLY 38 HA3 0.18 0.09 0.30 -0.51 4.01 4.07 1fh3A8 PHE 39 H 0.36 0.44 0.26 -0.55 8.34 8.85 1fh3A8 PHE 39 HA 0.09 0.13 0.81 -0.75 4.62 4.89 1fh3A8 PHE 39 HB2 0.04 -0.01 -0.04 -0.04 3.15 3.10 1fh3A8 PHE 39 HB3 0.03 -0.00 -0.03 -0.04 3.06 3.02 1fh3A8 PHE 39 HD2 0.01 -0.03 -0.15 -0.04 7.28 7.07 1fh3A8 PHE 39 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 1fh3A8 PHE 39 HZ 0.01 0.06 -0.02 -0.04 7.32 7.33 1fh3A8 LYS 40 H -0.65 0.88 0.20 -0.55 8.42 8.30 1fh3A8 LYS 40 HA -0.30 0.14 0.84 -0.75 4.32 4.24 1fh3A8 LYS 40 HB2 -0.90 0.01 -0.08 -0.04 1.87 0.86 1fh3A8 LYS 40 HB3 -0.41 -0.03 0.11 -0.04 1.79 1.42 1fh3A8 LYS 40 HG2 -0.47 -0.00 -0.07 -0.04 1.46 0.88 1fh3A8 LYS 40 HG3 -0.34 -0.01 -0.25 -0.04 1.46 0.83 1fh3A8 LYS 40 HD2 -0.31 0.01 0.03 -0.04 1.69 1.38 1fh3A8 LYS 40 HD3 -0.83 -0.02 0.01 -0.04 1.68 0.81 1fh3A8 LYS 40 HE2 -0.14 -0.00 -0.01 -0.04 2.99 2.79 1fh3A8 LYS 40 HE3 -0.22 -0.02 -0.04 -0.04 2.99 2.66 1fh3A8 VAL 41 H 0.02 0.20 0.01 -0.55 8.24 7.92 1fh3A8 VAL 41 HA 0.19 0.01 0.37 -0.75 4.13 3.94 1fh3A8 VAL 41 HB 0.06 0.04 0.09 -0.04 2.12 2.27 1fh3A8 VAL 41 HG13 0.12 0.02 -0.04 -0.04 0.97 1.03 1fh3A8 VAL 41 HG23 0.18 0.01 -0.00 -0.04 0.95 1.10 1fh3A8 GLY 42 H 0.06 0.15 0.05 -0.55 8.43 8.14 1fh3A8 GLY 42 HA2 0.06 0.02 0.39 -0.51 4.01 3.96 1fh3A8 GLY 42 HA3 0.04 0.17 0.57 -0.51 4.01 4.27 1fh3A8 HIS 43 H -0.04 0.46 0.07 -0.55 8.41 8.35 1fh3A8 HIS 43 HA -0.07 0.19 0.97 -0.75 4.63 4.97 1fh3A8 HIS 43 HB2 -0.20 -0.02 0.09 -0.04 3.26 3.10 1fh3A8 HIS 43 HB3 -0.14 0.00 -0.00 -0.04 3.20 3.02 1fh3A8 HIS 43 HD2 -0.06 0.02 -0.57 -0.04 6.97 6.32 1fh3A8 HIS 43 HE1 -0.02 0.20 0.07 -0.04 7.75 7.95 1fh3A8 GLY 44 H -0.37 0.51 0.28 -0.55 8.43 8.30 1fh3A8 GLY 44 HA2 -0.78 -0.03 0.32 -0.51 4.01 3.01 1fh3A8 GLY 44 HA3 -0.28 0.13 0.59 -0.51 4.01 3.94 1fh3A8 LEU 45 H -0.35 0.19 0.19 -0.55 8.37 7.85 1fh3A8 LEU 45 HA -0.30 0.07 0.68 -0.75 4.35 4.04 1fh3A8 LEU 45 HB2 0.13 -0.00 0.18 -0.04 1.64 1.92 1fh3A8 LEU 45 HB3 -0.04 0.03 0.22 -0.04 1.64 1.81 1fh3A8 LEU 45 HG 0.02 -0.23 0.07 -0.04 1.64 1.46 1fh3A8 LEU 45 HD13 0.21 0.04 0.10 -0.04 0.93 1.24 1fh3A8 LEU 45 HD23 0.08 0.02 0.01 -0.04 0.89 0.95 1fh3A8 ALA 46 H 0.01 0.75 0.39 -0.55 8.40 9.01 1fh3A8 ALA 46 HA -0.03 0.30 0.46 -0.75 4.34 4.32 1fh3A8 ALA 46 HB3 0.01 0.02 -0.10 -0.04 1.41 1.30 1fh3A8 CYS 47 H 0.17 0.44 0.11 -0.55 8.50 8.67 1fh3A8 CYS 47 HA 0.13 0.07 0.89 -0.75 4.58 4.91 1fh3A8 CYS 47 HB2 0.06 0.09 -0.03 -0.04 2.97 3.05 1fh3A8 CYS 47 HB3 0.08 0.06 0.21 -0.04 2.97 3.29 1fh3A8 TRP 48 H 0.16 0.65 0.37 -0.55 7.97 8.60 1fh3A8 TRP 48 HA -0.22 0.20 0.98 -0.75 4.62 4.82 1fh3A8 TRP 48 HB2 -0.41 0.01 -0.25 -0.04 3.23 2.53 1fh3A8 TRP 48 HB3 -0.05 -0.10 -0.10 -0.04 3.23 2.94 1fh3A8 TRP 48 HD1 0.10 -0.13 -0.38 -0.04 7.22 6.77 1fh3A8 TRP 48 HE1 0.04 -0.00 -0.20 -0.04 10.20 9.99 1fh3A8 TRP 48 HE3 -0.86 -0.04 -0.26 -0.04 7.59 6.40 1fh3A8 TRP 48 HZ2 -0.00 0.01 -0.10 -0.04 7.44 7.31 1fh3A8 TRP 48 HZ3 0.08 -0.04 -0.19 -0.04 7.13 6.94 1fh3A8 TRP 48 HH2 0.02 0.03 -0.18 -0.04 7.19 7.03 1fh3A8 CYS 49 H -0.96 0.78 0.35 -0.55 8.50 8.13 1fh3A8 CYS 49 HA -0.18 0.11 0.76 -0.75 4.58 4.53 1fh3A8 CYS 49 HB2 -0.24 -0.02 0.06 -0.04 2.97 2.73 1fh3A8 CYS 49 HB3 -0.18 0.22 0.23 -0.04 2.97 3.21 1fh3A8 ASN 50 H -0.14 0.54 0.25 -0.55 8.53 8.63 1fh3A8 ASN 50 HA -0.32 0.08 0.67 -0.75 4.76 4.43 1fh3A8 ASN 50 HB2 0.25 -0.07 -0.17 -0.04 2.88 2.86 1fh3A8 ASN 50 HB3 0.08 0.01 0.03 -0.04 2.79 2.87 1fh3A8 ASN 50 HD21 0.10 0.05 0.19 -0.04 7.03 7.33 1fh3A8 ASN 50 HD22 0.20 -0.01 0.02 -0.04 7.74 7.91 1fh3A8 ALA 51 H -0.19 0.73 0.01 -0.55 8.40 8.39 1fh3A8 ALA 51 HA -0.09 0.26 0.42 -0.75 4.34 4.18 1fh3A8 ALA 51 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.44 1fh3A8 LEU 52 H -0.07 0.65 0.36 -0.55 8.37 8.76 1fh3A8 LEU 52 HA -0.06 0.19 -0.19 -0.75 4.35 3.54 1fh3A8 LEU 52 HB2 -0.08 -0.08 -0.11 -0.04 1.64 1.33 1fh3A8 LEU 52 HB3 -0.05 0.18 -0.01 -0.04 1.64 1.72 1fh3A8 LEU 52 HG -0.05 -0.03 -0.11 -0.04 1.64 1.41 1fh3A8 LEU 52 HD13 -0.05 0.07 -0.20 -0.04 0.93 0.71 1fh3A8 LEU 52 HD23 -0.13 -0.02 -0.21 -0.04 0.89 0.48 1fh3A8 PRO 53 HA -0.02 0.17 0.78 -0.51 4.44 4.86 1fh3A8 PRO 53 HB2 -0.02 -0.07 0.11 -0.04 2.28 2.27 1fh3A8 PRO 53 HB3 -0.02 0.07 0.17 -0.04 2.02 2.20 1fh3A8 PRO 53 HG2 -0.02 -0.05 0.05 -0.04 2.03 1.98 1fh3A8 PRO 53 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 1fh3A8 PRO 53 HD2 -0.03 0.21 0.21 -0.04 3.68 4.03 1fh3A8 PRO 53 HD3 -0.03 0.22 0.16 -0.04 3.65 3.96 1fh3A8 ASP 54 H -0.02 0.18 0.14 -0.55 8.40 8.15 1fh3A8 ASP 54 HA -0.02 0.15 0.21 -0.75 4.63 4.21 1fh3A8 ASP 54 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.65 1fh3A8 ASP 54 HB3 -0.01 0.01 0.09 -0.04 2.70 2.74 1fh3A8 ASN 55 H -0.02 0.04 -0.49 -0.55 8.53 7.53 1fh3A8 ASN 55 HA -0.01 0.11 0.52 -0.75 4.76 4.62 1fh3A8 ASN 55 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 1fh3A8 ASN 55 HB3 -0.01 -0.05 0.03 -0.04 2.79 2.72 1fh3A8 ASN 55 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.86 1fh3A8 ASN 55 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.68 1fh3A8 VAL 56 H -0.02 0.37 -0.36 -0.55 8.24 7.67 1fh3A8 VAL 56 HA -0.02 0.11 0.83 -0.75 4.13 4.30 1fh3A8 VAL 56 HB -0.03 0.01 -0.08 -0.04 2.12 1.98 1fh3A8 VAL 56 HG13 -0.00 -0.00 -0.04 -0.04 0.97 0.89 1fh3A8 VAL 56 HG23 -0.02 0.04 -0.03 -0.04 0.95 0.90 1fh3A8 GLY 57 H -0.03 0.36 0.16 -0.55 8.43 8.37 1fh3A8 GLY 57 HA2 -0.03 0.16 0.74 -0.51 4.01 4.37 1fh3A8 GLY 57 HA3 -0.05 -0.03 0.21 -0.51 4.01 3.64 1fh3A8 ILE 58 H -0.03 0.14 -0.22 -0.55 8.25 7.59 1fh3A8 ILE 58 HA -0.03 0.17 0.42 -0.75 4.18 3.99 1fh3A8 ILE 58 HB -0.02 0.24 0.15 -0.04 1.89 2.22 1fh3A8 ILE 58 HG12 -0.04 0.02 -0.17 -0.04 1.49 1.26 1fh3A8 ILE 58 HG13 -0.02 0.23 -0.06 -0.04 1.21 1.31 1fh3A8 ILE 58 HG23 -0.04 0.02 -0.37 -0.04 0.93 0.50 1fh3A8 ILE 58 HD13 -0.07 0.00 -0.16 -0.04 0.88 0.61 1fh3A8 ILE 59 H -0.01 0.34 0.03 -0.55 8.25 8.06 1fh3A8 ILE 59 HA -0.03 0.01 0.68 -0.75 4.18 4.09 1fh3A8 ILE 59 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 1fh3A8 ILE 59 HG12 0.06 0.21 0.02 -0.04 1.49 1.74 1fh3A8 ILE 59 HG13 -0.04 -0.03 -0.03 -0.04 1.21 1.07 1fh3A8 ILE 59 HG23 -0.12 0.04 -0.09 -0.04 0.93 0.72 1fh3A8 ILE 59 HD13 -0.05 -0.01 -0.32 -0.04 0.88 0.46 1fh3A8 VAL 60 H 0.03 0.24 0.03 -0.55 8.24 7.99 1fh3A8 VAL 60 HA 0.03 0.12 0.81 -0.75 4.13 4.33 1fh3A8 VAL 60 HB -0.01 -0.06 -0.04 -0.04 2.12 1.96 1fh3A8 VAL 60 HG13 0.13 0.01 -0.14 -0.04 0.97 0.93 1fh3A8 VAL 60 HG23 -0.03 0.02 -0.31 -0.04 0.95 0.59 1fh3A8 GLU 61 H 0.03 0.14 0.04 -0.55 8.60 8.26 1fh3A8 GLU 61 HA 0.02 0.04 0.25 -0.75 4.29 3.85 1fh3A8 GLU 61 HB2 0.04 -0.02 -0.26 -0.04 2.09 1.80 1fh3A8 GLU 61 HB3 0.01 0.15 -0.01 -0.04 1.99 2.10 1fh3A8 GLU 61 HG2 -0.05 0.04 -0.07 -0.04 2.34 2.23 1fh3A8 GLU 61 HG3 -0.02 -0.06 -0.07 -0.04 2.34 2.15 1fh3A8 GLY 62 H -0.00 0.20 -0.05 -0.55 8.43 8.03 1fh3A8 GLY 62 HA2 0.00 0.17 0.77 -0.51 4.01 4.44 1fh3A8 GLY 62 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.89 1fh3A8 GLU 63 H 0.03 0.26 -0.42 -0.55 8.60 7.93 1fh3A8 GLU 63 HA -0.02 0.13 0.71 -0.75 4.29 4.36 1fh3A8 GLU 63 HB2 -0.10 -0.10 -0.16 -0.04 2.09 1.69 1fh3A8 GLU 63 HB3 -0.07 0.17 0.11 -0.04 1.99 2.15 1fh3A8 GLU 63 HG2 -0.10 0.02 0.04 -0.04 2.34 2.26 1fh3A8 GLU 63 HG3 -0.10 -0.01 0.05 -0.04 2.34 2.23 1fh3A8 LYS 64 H 0.08 0.65 0.24 -0.55 8.42 8.84 1fh3A8 LYS 64 HA 0.16 0.11 0.56 -0.75 4.32 4.40 1fh3A8 LYS 64 HB2 0.02 -0.05 -0.23 -0.04 1.87 1.56 1fh3A8 LYS 64 HB3 0.02 0.10 0.01 -0.04 1.79 1.88 1fh3A8 LYS 64 HG2 0.01 0.10 0.13 -0.04 1.46 1.66 1fh3A8 LYS 64 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.40 1fh3A8 LYS 64 HD2 -0.09 -0.01 0.14 -0.04 1.69 1.69 1fh3A8 LYS 64 HD3 -0.19 0.03 0.19 -0.04 1.68 1.67 1fh3A8 LYS 64 HE2 -0.29 0.06 0.10 -0.04 2.99 2.81 1fh3A8 LYS 64 HE3 -0.12 -0.02 0.07 -0.04 2.99 2.88 1fh3A8 CYS 65 H 0.04 0.07 0.17 -0.55 8.50 8.23 1fh3A8 CYS 65 HA 0.08 0.17 0.31 -0.75 4.58 4.38 1fh3A8 CYS 65 HB2 0.02 0.05 0.13 -0.04 2.97 3.13 1fh3A8 CYS 65 HB3 -0.00 -0.07 0.18 -0.04 2.97 3.03 1fh3A8 HIS 66 H -0.09 0.73 0.47 -0.55 8.41 8.98 1fh3A8 HIS 66 HA -0.01 0.09 0.64 -0.75 4.63 4.60 1fh3A8 HIS 66 HB2 -0.01 -0.02 0.15 -0.04 3.26 3.35 1fh3A8 HIS 66 HB3 -0.00 0.02 -0.08 -0.04 3.20 3.10 1fh3A8 HIS 66 HD2 -0.01 -0.03 -0.06 -0.04 6.97 6.82 1fh3A8 HIS 66 HE1 -0.00 0.26 -0.09 -0.04 7.75 7.87 1fh3A8 SER 67 H 0.09 0.88 0.05 -0.55 8.46 8.94 1fh3A8 SER 67 HA -0.10 0.09 0.19 -0.75 4.49 3.92 1fh3A8 SER 67 HB2 -0.01 -0.02 -0.08 -0.04 3.95 3.79 1fh3A8 SER 67 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89