============================================================================= 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 -1.218 -2.958 6.773 -99.200 -91.000 TYR 14 0.840 -0.350 -1.247 -5.812 -99.200 -91.000 HIS 15 0.900 -5.477 -7.018 -4.051 -99.200 -91.000 PHE 17 1.000 2.524 -9.810 -7.524 -99.200 -91.000 HIS 36 0.900 6.802 -4.972 5.877 -99.200 -91.000 PHE 39 1.000 -5.627 -10.266 4.591 -99.200 -91.000 HIS 43 0.900 -9.653 -1.545 2.454 -99.200 -91.000 TRP 48 1.040 4.609 -1.470 6.278 -99.200 -91.000 TRP6 48 1.020 2.993 -0.967 7.929 -99.200 -91.000 HIS 66 0.900 -12.929 5.449 -3.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A19 VAL 1 HA -0.02 -0.06 0.19 -0.75 4.13 3.48 1fh3A19 VAL 1 HB -0.02 -0.02 -0.10 -0.04 2.12 1.94 1fh3A19 VAL 1 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.74 1fh3A19 VAL 1 HG23 -0.00 -0.03 -0.12 -0.04 0.95 0.75 1fh3A19 ARG 2 H -0.05 0.59 0.27 -0.55 8.46 8.72 1fh3A19 ARG 2 HA -0.03 0.11 0.46 -0.75 4.34 4.14 1fh3A19 ARG 2 HB2 -0.06 -0.04 0.15 -0.04 1.90 1.92 1fh3A19 ARG 2 HB3 -0.04 0.08 -0.04 -0.04 1.80 1.75 1fh3A19 ARG 2 HG2 -0.12 -0.07 -0.40 -0.04 1.67 1.03 1fh3A19 ARG 2 HG3 -0.08 -0.02 -0.16 -0.04 1.67 1.37 1fh3A19 ARG 2 HD2 -0.05 -0.04 -0.33 -0.04 3.22 2.76 1fh3A19 ARG 2 HD3 -0.07 0.06 -0.27 -0.04 3.22 2.89 1fh3A19 ASP 3 H -0.09 0.50 0.25 -0.55 8.40 8.52 1fh3A19 ASP 3 HA -0.22 0.12 0.83 -0.75 4.63 4.61 1fh3A19 ASP 3 HB2 0.12 0.00 0.08 -0.04 2.71 2.87 1fh3A19 ASP 3 HB3 0.14 0.08 0.19 -0.04 2.70 3.06 1fh3A19 GLY 4 H -1.00 0.69 0.33 -0.55 8.43 7.90 1fh3A19 GLY 4 HA2 -1.00 0.08 0.36 -0.51 4.01 2.94 1fh3A19 GLY 4 HA3 -0.50 0.09 0.31 -0.51 4.01 3.40 1fh3A19 TYR 5 H -0.30 0.18 0.17 -0.55 8.29 7.79 1fh3A19 TYR 5 HA -0.25 0.09 0.91 -0.75 4.56 4.56 1fh3A19 TYR 5 HB2 -0.12 -0.04 0.14 -0.04 3.06 3.00 1fh3A19 TYR 5 HB3 -0.06 0.07 -0.04 -0.04 2.98 2.92 1fh3A19 TYR 5 HD2 0.14 0.04 -0.13 -0.04 7.15 7.16 1fh3A19 TYR 5 HE2 0.27 -0.12 -0.06 -0.04 6.85 6.90 1fh3A19 ILE 6 H -0.02 0.57 0.08 -0.55 8.25 8.33 1fh3A19 ILE 6 HA -0.10 0.09 0.74 -0.75 4.18 4.15 1fh3A19 ILE 6 HB -0.12 -0.03 -0.14 -0.04 1.89 1.56 1fh3A19 ILE 6 HG12 0.05 0.34 -0.04 -0.04 1.49 1.80 1fh3A19 ILE 6 HG13 -0.06 0.00 0.02 -0.04 1.21 1.13 1fh3A19 ILE 6 HG23 0.05 -0.03 -0.21 -0.04 0.93 0.70 1fh3A19 ILE 6 HD13 0.02 0.00 -0.10 -0.04 0.88 0.75 1fh3A19 ALA 7 H -0.08 0.19 0.17 -0.55 8.40 8.12 1fh3A19 ALA 7 HA -0.14 -0.11 0.33 -0.75 4.34 3.67 1fh3A19 ALA 7 HB3 -0.14 0.01 -0.14 -0.04 1.41 1.09 1fh3A19 GLN 8 H -0.27 0.71 -0.10 -0.55 8.47 8.27 1fh3A19 GLN 8 HA -0.59 0.14 0.49 -0.75 4.36 3.65 1fh3A19 GLN 8 HB2 -1.30 -0.06 -0.20 -0.04 2.15 0.55 1fh3A19 GLN 8 HB3 -0.46 0.07 -0.16 -0.04 2.02 1.44 1fh3A19 GLN 8 HG2 -0.31 0.13 -0.05 -0.04 2.40 2.13 1fh3A19 GLN 8 HG3 -0.55 -0.01 0.04 -0.04 2.39 1.82 1fh3A19 GLN 8 HE21 -0.33 0.11 -0.03 -0.04 6.97 6.68 1fh3A19 GLN 8 HE22 -0.18 -0.07 -0.06 -0.04 7.69 7.35 1fh3A19 PRO 9 HA -0.17 0.23 0.28 -0.51 4.44 4.27 1fh3A19 PRO 9 HB2 -0.13 -0.05 0.03 -0.04 2.28 2.10 1fh3A19 PRO 9 HB3 -0.12 0.04 0.08 -0.04 2.02 1.97 1fh3A19 PRO 9 HG2 -0.10 0.03 0.04 -0.04 2.03 1.96 1fh3A19 PRO 9 HG3 -0.11 0.10 0.00 -0.04 2.03 1.99 1fh3A19 PRO 9 HD2 -0.22 0.08 0.15 -0.04 3.68 3.65 1fh3A19 PRO 9 HD3 -0.21 0.17 0.01 -0.04 3.65 3.58 1fh3A19 GLU 10 H -0.32 0.57 0.34 -0.55 8.60 8.64 1fh3A19 GLU 10 HA -0.19 -0.02 0.39 -0.75 4.29 3.71 1fh3A19 GLU 10 HB2 -1.14 0.15 0.17 -0.04 2.09 1.23 1fh3A19 GLU 10 HB3 -0.31 -0.02 0.01 -0.04 1.99 1.63 1fh3A19 GLU 10 HG2 -0.13 -0.01 0.01 -0.04 2.34 2.16 1fh3A19 GLU 10 HG3 -0.21 -0.06 -0.03 -0.04 2.34 1.99 1fh3A19 ASN 11 H -0.40 0.84 0.39 -0.55 8.53 8.80 1fh3A19 ASN 11 HA -0.09 0.12 0.47 -0.75 4.76 4.50 1fh3A19 ASN 11 HB2 0.08 0.03 0.08 -0.04 2.88 3.03 1fh3A19 ASN 11 HB3 0.25 -0.02 0.14 -0.04 2.79 3.12 1fh3A19 ASN 11 HD21 0.22 0.43 -0.07 -0.04 7.03 7.58 1fh3A19 ASN 11 HD22 0.18 0.61 -0.04 -0.04 7.74 8.45 1fh3A19 CYS 12 H -0.07 0.50 0.21 -0.55 8.50 8.60 1fh3A19 CYS 12 HA 0.12 -0.02 0.40 -0.75 4.58 4.33 1fh3A19 CYS 12 HB2 -0.18 0.14 -0.36 -0.04 2.97 2.54 1fh3A19 CYS 12 HB3 -0.13 0.03 0.14 -0.04 2.97 2.96 1fh3A19 VAL 13 H -0.10 0.47 0.25 -0.55 8.24 8.30 1fh3A19 VAL 13 HA -0.15 0.08 0.70 -0.75 4.13 4.00 1fh3A19 VAL 13 HB -0.06 0.14 0.19 -0.04 2.12 2.35 1fh3A19 VAL 13 HG13 -0.32 -0.03 -0.09 -0.04 0.97 0.49 1fh3A19 VAL 13 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1fh3A19 TYR 14 H 0.01 0.36 0.28 -0.55 8.29 8.40 1fh3A19 TYR 14 HA -0.18 0.15 0.66 -0.75 4.56 4.43 1fh3A19 TYR 14 HB2 -0.09 0.14 -0.09 -0.04 3.06 2.98 1fh3A19 TYR 14 HB3 -0.08 0.02 0.01 -0.04 2.98 2.89 1fh3A19 TYR 14 HD2 -0.10 -0.00 -0.02 -0.04 7.15 6.99 1fh3A19 TYR 14 HE2 -0.05 -0.00 -0.02 -0.04 6.85 6.74 1fh3A19 HIS 15 H 0.19 0.53 0.18 -0.55 8.41 8.76 1fh3A19 HIS 15 HA -0.01 0.21 0.36 -0.75 4.63 4.43 1fh3A19 HIS 15 HB2 0.07 -0.04 -0.07 -0.04 3.26 3.19 1fh3A19 HIS 15 HB3 0.04 0.00 0.07 -0.04 3.20 3.27 1fh3A19 HIS 15 HD2 0.07 -0.03 -0.07 -0.04 6.97 6.90 1fh3A19 HIS 15 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.60 1fh3A19 CYS 16 H 0.02 0.55 0.21 -0.55 8.50 8.73 1fh3A19 CYS 16 HA -0.36 0.09 0.67 -0.75 4.58 4.22 1fh3A19 CYS 16 HB2 -0.01 0.20 -0.10 -0.04 2.97 3.02 1fh3A19 CYS 16 HB3 0.03 -0.02 -0.03 -0.04 2.97 2.90 1fh3A19 PHE 17 H -0.19 0.28 0.09 -0.55 8.34 7.97 1fh3A19 PHE 17 HA 0.03 0.25 0.80 -0.75 4.62 4.95 1fh3A19 PHE 17 HB2 0.02 -0.13 0.07 -0.04 3.15 3.06 1fh3A19 PHE 17 HB3 0.02 0.10 0.04 -0.04 3.06 3.18 1fh3A19 PHE 17 HD2 0.02 0.01 -0.08 -0.04 7.28 7.18 1fh3A19 PHE 17 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 1fh3A19 PHE 17 HZ -0.00 0.06 -0.08 -0.04 7.32 7.26 1fh3A19 PRO 18 HA 0.09 0.01 0.17 -0.51 4.44 4.19 1fh3A19 PRO 18 HB2 0.08 0.02 0.20 -0.04 2.28 2.54 1fh3A19 PRO 18 HB3 0.08 0.04 0.06 -0.04 2.02 2.15 1fh3A19 PRO 18 HG2 0.09 0.06 0.07 -0.04 2.03 2.20 1fh3A19 PRO 18 HG3 0.10 0.03 0.00 -0.04 2.03 2.13 1fh3A19 PRO 18 HD2 0.13 0.12 0.16 -0.04 3.68 4.06 1fh3A19 PRO 18 HD3 0.12 0.25 -0.09 -0.04 3.65 3.89 1fh3A19 GLY 19 H 0.07 0.66 0.48 -0.55 8.43 9.09 1fh3A19 GLY 19 HA2 0.05 0.07 0.42 -0.51 4.01 4.04 1fh3A19 GLY 19 HA3 0.07 0.07 0.39 -0.51 4.01 4.03 1fh3A19 SER 20 H 0.05 0.19 0.21 -0.55 8.46 8.37 1fh3A19 SER 20 HA 0.06 0.12 0.60 -0.75 4.49 4.52 1fh3A19 SER 20 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 1fh3A19 SER 20 HB3 0.05 0.09 0.11 -0.04 3.93 4.14 1fh3A19 SER 21 H 0.07 0.10 0.07 -0.55 8.46 8.15 1fh3A19 SER 21 HA 0.05 0.10 0.18 -0.75 4.49 4.07 1fh3A19 SER 21 HB2 0.14 0.02 0.06 -0.04 3.95 4.12 1fh3A19 SER 21 HB3 0.07 0.09 0.06 -0.04 3.93 4.11 1fh3A19 GLY 22 H 0.10 0.13 -0.07 -0.55 8.43 8.05 1fh3A19 GLY 22 HA2 0.09 0.13 0.36 -0.51 4.01 4.09 1fh3A19 GLY 22 HA3 -0.21 0.05 0.31 -0.51 4.01 3.65 1fh3A19 CYS 23 H -0.11 0.11 -0.10 -0.55 8.50 7.86 1fh3A19 CYS 23 HA -0.22 0.09 0.38 -0.75 4.58 4.08 1fh3A19 CYS 23 HB2 -0.01 0.02 0.05 -0.04 2.97 2.99 1fh3A19 CYS 23 HB3 -0.04 0.12 0.09 -0.04 2.97 3.10 1fh3A19 ASP 24 H -0.01 0.50 -0.11 -0.55 8.40 8.23 1fh3A19 ASP 24 HA 0.00 0.03 0.28 -0.75 4.63 4.20 1fh3A19 ASP 24 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 1fh3A19 ASP 24 HB3 0.02 0.03 0.01 -0.04 2.70 2.72 1fh3A19 THR 25 H -0.02 0.30 -0.29 -0.55 8.28 7.73 1fh3A19 THR 25 HA -0.01 0.04 0.41 -0.75 4.39 4.08 1fh3A19 THR 25 HB -0.01 0.11 0.19 -0.04 4.32 4.56 1fh3A19 THR 25 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.14 1fh3A19 LEU 26 H -0.13 0.60 -0.02 -0.55 8.37 8.27 1fh3A19 LEU 26 HA -0.13 0.01 0.40 -0.75 4.35 3.88 1fh3A19 LEU 26 HB2 -0.33 0.05 0.15 -0.04 1.64 1.47 1fh3A19 LEU 26 HB3 -0.52 -0.01 -0.02 -0.04 1.64 1.05 1fh3A19 LEU 26 HG -0.31 0.13 0.06 -0.04 1.64 1.48 1fh3A19 LEU 26 HD13 -0.96 -0.04 -0.04 -0.04 0.93 -0.15 1fh3A19 LEU 26 HD23 -0.34 -0.01 -0.01 -0.04 0.89 0.49 1fh3A19 CYS 27 H -0.09 0.69 -0.17 -0.55 8.50 8.39 1fh3A19 CYS 27 HA -0.04 -0.03 0.31 -0.75 4.58 4.06 1fh3A19 CYS 27 HB2 -0.03 0.08 0.05 -0.04 2.97 3.03 1fh3A19 CYS 27 HB3 -0.01 0.14 -0.07 -0.04 2.97 2.99 1fh3A19 LYS 28 H -0.02 0.41 -0.26 -0.55 8.42 7.99 1fh3A19 LYS 28 HA -0.01 0.24 0.42 -0.75 4.32 4.22 1fh3A19 LYS 28 HB2 -0.01 0.11 0.19 -0.04 1.87 2.12 1fh3A19 LYS 28 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.71 1fh3A19 LYS 28 HG2 -0.00 0.24 0.09 -0.04 1.46 1.75 1fh3A19 LYS 28 HG3 0.00 -0.12 0.04 -0.04 1.46 1.34 1fh3A19 LYS 28 HD2 0.00 -0.08 0.06 -0.04 1.69 1.63 1fh3A19 LYS 28 HD3 0.00 0.15 0.07 -0.04 1.68 1.86 1fh3A19 LYS 28 HE2 0.01 -0.01 0.04 -0.04 2.99 3.00 1fh3A19 LYS 28 HE3 0.01 -0.12 0.02 -0.04 2.99 2.86 1fh3A19 GLU 29 H -0.02 0.39 -0.10 -0.55 8.60 8.33 1fh3A19 GLU 29 HA 0.00 0.05 0.39 -0.75 4.29 3.98 1fh3A19 GLU 29 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1fh3A19 GLU 29 HB3 0.00 -0.05 0.10 -0.04 1.99 1.99 1fh3A19 GLU 29 HG2 -0.03 0.13 0.18 -0.04 2.34 2.58 1fh3A19 GLU 29 HG3 0.01 0.08 -0.02 -0.04 2.34 2.37 1fh3A19 LYS 30 H -0.00 0.36 -0.36 -0.55 8.42 7.86 1fh3A19 LYS 30 HA 0.01 0.10 0.80 -0.75 4.32 4.49 1fh3A19 LYS 30 HB2 0.01 0.02 0.02 -0.04 1.87 1.88 1fh3A19 LYS 30 HB3 0.02 -0.06 0.09 -0.04 1.79 1.79 1fh3A19 LYS 30 HG2 0.09 0.17 -0.03 -0.04 1.46 1.65 1fh3A19 LYS 30 HG3 0.19 -0.05 -0.05 -0.04 1.46 1.51 1fh3A19 LYS 30 HD2 0.06 0.08 -0.10 -0.04 1.69 1.69 1fh3A19 LYS 30 HD3 0.19 -0.07 -0.05 -0.04 1.68 1.71 1fh3A19 LYS 30 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 1fh3A19 LYS 30 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 1fh3A19 GLY 31 H -0.01 0.33 -0.23 -0.55 8.43 7.98 1fh3A19 GLY 31 HA2 -0.01 0.07 0.29 -0.51 4.01 3.85 1fh3A19 GLY 31 HA3 -0.01 0.02 0.48 -0.51 4.01 3.99 1fh3A19 GLY 32 H -0.02 0.68 0.16 -0.55 8.43 8.70 1fh3A19 GLY 32 HA2 -0.02 0.39 0.75 -0.51 4.01 4.62 1fh3A19 GLY 32 HA3 -0.03 -0.12 0.20 -0.51 4.01 3.55 1fh3A19 THR 33 H 0.00 0.36 0.29 -0.55 8.28 8.38 1fh3A19 THR 33 HA 0.01 0.11 0.41 -0.75 4.39 4.17 1fh3A19 THR 33 HB 0.01 -0.06 0.04 -0.04 4.32 4.27 1fh3A19 THR 33 HG23 0.00 0.04 0.03 -0.04 1.22 1.25 1fh3A19 SER 34 H 0.03 0.46 0.18 -0.55 8.46 8.58 1fh3A19 SER 34 HA 0.05 0.16 0.83 -0.75 4.49 4.78 1fh3A19 SER 34 HB2 0.10 -0.07 -0.09 -0.04 3.95 3.85 1fh3A19 SER 34 HB3 0.07 0.01 0.04 -0.04 3.93 4.01 1fh3A19 GLY 35 H 0.11 0.54 0.33 -0.55 8.43 8.86 1fh3A19 GLY 35 HA2 0.19 -0.04 0.39 -0.51 4.01 4.04 1fh3A19 GLY 35 HA3 0.05 0.16 0.39 -0.51 4.01 4.09 1fh3A19 HIS 36 H 0.02 0.73 0.31 -0.55 8.41 8.93 1fh3A19 HIS 36 HA 0.05 0.05 0.55 -0.75 4.63 4.52 1fh3A19 HIS 36 HB2 0.01 -0.08 0.22 -0.04 3.26 3.37 1fh3A19 HIS 36 HB3 0.02 0.11 0.04 -0.04 3.20 3.33 1fh3A19 HIS 36 HD2 0.08 -0.01 -0.40 -0.04 6.97 6.60 1fh3A19 HIS 36 HE1 -0.95 0.00 -0.09 -0.04 7.75 6.67 1fh3A19 CYS 37 H 0.28 0.26 0.25 -0.55 8.50 8.73 1fh3A19 CYS 37 HA 0.10 0.13 0.90 -0.75 4.58 4.95 1fh3A19 CYS 37 HB2 0.08 0.12 0.11 -0.04 2.97 3.24 1fh3A19 CYS 37 HB3 0.12 -0.02 0.07 -0.04 2.97 3.09 1fh3A19 GLY 38 H 0.20 0.67 0.29 -0.55 8.43 9.04 1fh3A19 GLY 38 HA2 0.26 0.08 0.40 -0.51 4.01 4.24 1fh3A19 GLY 38 HA3 0.46 0.06 0.16 -0.51 4.01 4.18 1fh3A19 PHE 39 H 0.46 0.46 0.19 -0.55 8.34 8.90 1fh3A19 PHE 39 HA 0.04 0.09 0.89 -0.75 4.62 4.88 1fh3A19 PHE 39 HB2 0.06 -0.01 -0.14 -0.04 3.15 3.03 1fh3A19 PHE 39 HB3 0.05 0.01 -0.03 -0.04 3.06 3.04 1fh3A19 PHE 39 HD2 0.01 -0.03 -0.28 -0.04 7.28 6.94 1fh3A19 PHE 39 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.23 1fh3A19 PHE 39 HZ 0.01 0.06 -0.05 -0.04 7.32 7.29 1fh3A19 LYS 40 H -0.46 0.83 0.18 -0.55 8.42 8.42 1fh3A19 LYS 40 HA -0.39 0.14 0.81 -0.75 4.32 4.12 1fh3A19 LYS 40 HB2 -0.72 -0.00 -0.03 -0.04 1.87 1.07 1fh3A19 LYS 40 HB3 -0.35 0.05 0.15 -0.04 1.79 1.61 1fh3A19 LYS 40 HG2 -0.48 0.04 -0.09 -0.04 1.46 0.88 1fh3A19 LYS 40 HG3 -0.13 -0.11 -0.29 -0.04 1.46 0.88 1fh3A19 LYS 40 HD2 -0.18 0.02 -0.06 -0.04 1.69 1.43 1fh3A19 LYS 40 HD3 -0.32 -0.02 -0.04 -0.04 1.68 1.26 1fh3A19 LYS 40 HE2 -0.17 0.03 -0.22 -0.04 2.99 2.58 1fh3A19 LYS 40 HE3 0.01 0.03 -0.18 -0.04 2.99 2.81 1fh3A19 VAL 41 H 0.11 0.22 0.00 -0.55 8.24 8.02 1fh3A19 VAL 41 HA 0.37 0.01 0.39 -0.75 4.13 4.15 1fh3A19 VAL 41 HB 0.10 0.04 0.09 -0.04 2.12 2.31 1fh3A19 VAL 41 HG13 0.11 0.01 -0.06 -0.04 0.97 0.99 1fh3A19 VAL 41 HG23 0.14 0.01 -0.03 -0.04 0.95 1.03 1fh3A19 GLY 42 H 0.15 0.16 0.06 -0.55 8.43 8.25 1fh3A19 GLY 42 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 1fh3A19 GLY 42 HA3 0.11 0.18 0.65 -0.51 4.01 4.43 1fh3A19 HIS 43 H 0.12 0.47 0.01 -0.55 8.41 8.46 1fh3A19 HIS 43 HA -0.02 0.16 0.93 -0.75 4.63 4.94 1fh3A19 HIS 43 HB2 -0.13 0.02 0.13 -0.04 3.26 3.24 1fh3A19 HIS 43 HB3 -0.07 -0.01 -0.03 -0.04 3.20 3.04 1fh3A19 HIS 43 HD2 -0.04 -0.06 -0.36 -0.04 6.97 6.46 1fh3A19 HIS 43 HE1 -0.01 0.08 -0.42 -0.04 7.75 7.35 1fh3A19 GLY 44 H -0.22 0.61 0.35 -0.55 8.43 8.63 1fh3A19 GLY 44 HA2 -0.41 -0.01 0.43 -0.51 4.01 3.51 1fh3A19 GLY 44 HA3 -0.19 0.13 0.31 -0.51 4.01 3.75 1fh3A19 LEU 45 H -0.47 0.14 0.19 -0.55 8.37 7.68 1fh3A19 LEU 45 HA -0.58 -0.00 0.63 -0.75 4.35 3.64 1fh3A19 LEU 45 HB2 -0.05 -0.02 0.19 -0.04 1.64 1.71 1fh3A19 LEU 45 HB3 -0.17 0.02 0.19 -0.04 1.64 1.64 1fh3A19 LEU 45 HG 0.02 0.05 -0.01 -0.04 1.64 1.67 1fh3A19 LEU 45 HD13 0.18 0.02 0.08 -0.04 0.93 1.16 1fh3A19 LEU 45 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 1fh3A19 ALA 46 H 0.01 0.59 0.35 -0.55 8.40 8.81 1fh3A19 ALA 46 HA 0.05 0.41 0.64 -0.75 4.34 4.68 1fh3A19 ALA 46 HB3 -0.01 -0.01 -0.12 -0.04 1.41 1.22 1fh3A19 CYS 47 H 0.11 0.45 0.23 -0.55 8.50 8.74 1fh3A19 CYS 47 HA 0.08 0.09 0.93 -0.75 4.58 4.93 1fh3A19 CYS 47 HB2 0.01 0.04 0.05 -0.04 2.97 3.04 1fh3A19 CYS 47 HB3 -0.03 0.13 0.16 -0.04 2.97 3.19 1fh3A19 TRP 48 H 0.06 0.77 0.34 -0.55 7.97 8.60 1fh3A19 TRP 48 HA -0.16 0.11 1.01 -0.75 4.62 4.83 1fh3A19 TRP 48 HB2 -0.39 -0.03 -0.27 -0.04 3.23 2.50 1fh3A19 TRP 48 HB3 -0.87 -0.08 -0.27 -0.04 3.23 1.96 1fh3A19 TRP 48 HD1 -0.49 -0.13 -0.45 -0.04 7.22 6.11 1fh3A19 TRP 48 HE1 -0.06 -0.03 -0.20 -0.04 10.20 9.87 1fh3A19 TRP 48 HE3 -1.61 -0.05 -0.18 -0.04 7.59 5.71 1fh3A19 TRP 48 HZ2 -0.08 0.00 -0.12 -0.04 7.44 7.20 1fh3A19 TRP 48 HZ3 -0.80 0.00 -0.09 -0.04 7.13 6.20 1fh3A19 TRP 48 HH2 -0.14 0.04 -0.10 -0.04 7.19 6.95 1fh3A19 CYS 49 H -0.99 0.78 0.38 -0.55 8.50 8.13 1fh3A19 CYS 49 HA -0.04 0.12 0.96 -0.75 4.58 4.86 1fh3A19 CYS 49 HB2 -0.24 -0.05 -0.06 -0.04 2.97 2.58 1fh3A19 CYS 49 HB3 -0.13 0.10 -0.11 -0.04 2.97 2.79 1fh3A19 ASN 50 H 0.02 0.90 0.43 -0.55 8.53 9.33 1fh3A19 ASN 50 HA -0.01 0.06 0.96 -0.75 4.76 5.02 1fh3A19 ASN 50 HB2 0.14 -0.01 -0.01 -0.04 2.88 2.96 1fh3A19 ASN 50 HB3 0.09 0.04 -0.04 -0.04 2.79 2.84 1fh3A19 ASN 50 HD21 0.13 0.02 -0.05 -0.04 7.03 7.08 1fh3A19 ASN 50 HD22 0.19 0.00 -0.05 -0.04 7.74 7.84 1fh3A19 ALA 51 H -0.01 0.21 0.20 -0.55 8.40 8.25 1fh3A19 ALA 51 HA -0.01 0.09 0.34 -0.75 4.34 4.01 1fh3A19 ALA 51 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1fh3A19 LEU 52 H -0.07 0.50 0.16 -0.55 8.37 8.43 1fh3A19 LEU 52 HA -0.04 0.37 0.75 -0.75 4.35 4.68 1fh3A19 LEU 52 HB2 -0.10 -0.11 -0.12 -0.04 1.64 1.27 1fh3A19 LEU 52 HB3 -0.07 0.13 -0.14 -0.04 1.64 1.53 1fh3A19 LEU 52 HG -0.11 -0.13 -0.31 -0.04 1.64 1.05 1fh3A19 LEU 52 HD13 -0.14 -0.03 -0.22 -0.04 0.93 0.50 1fh3A19 LEU 52 HD23 -0.05 0.06 -0.32 -0.04 0.89 0.54 1fh3A19 PRO 53 HA -0.02 0.15 0.59 -0.51 4.44 4.65 1fh3A19 PRO 53 HB2 -0.02 -0.10 0.11 -0.04 2.28 2.23 1fh3A19 PRO 53 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 1fh3A19 PRO 53 HG2 -0.02 -0.05 0.03 -0.04 2.03 1.95 1fh3A19 PRO 53 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 1fh3A19 PRO 53 HD2 -0.03 0.13 0.21 -0.04 3.68 3.96 1fh3A19 PRO 53 HD3 -0.02 0.40 0.30 -0.04 3.65 4.29 1fh3A19 ASP 54 H -0.02 0.18 0.13 -0.55 8.40 8.15 1fh3A19 ASP 54 HA -0.03 0.15 0.27 -0.75 4.63 4.27 1fh3A19 ASP 54 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.69 1fh3A19 ASP 54 HB3 -0.02 0.02 0.15 -0.04 2.70 2.80 1fh3A19 ASN 55 H -0.02 0.05 -0.52 -0.55 8.53 7.50 1fh3A19 ASN 55 HA -0.02 0.16 0.79 -0.75 4.76 4.94 1fh3A19 ASN 55 HB2 -0.02 -0.01 0.14 -0.04 2.88 2.95 1fh3A19 ASN 55 HB3 -0.01 -0.06 0.03 -0.04 2.79 2.71 1fh3A19 ASN 55 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.86 1fh3A19 ASN 55 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.65 1fh3A19 VAL 56 H -0.03 0.23 -0.27 -0.55 8.24 7.62 1fh3A19 VAL 56 HA -0.04 0.15 0.77 -0.75 4.13 4.26 1fh3A19 VAL 56 HB -0.05 -0.01 -0.10 -0.04 2.12 1.92 1fh3A19 VAL 56 HG13 -0.04 -0.00 0.06 -0.04 0.97 0.95 1fh3A19 VAL 56 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.82 1fh3A19 GLY 57 H -0.06 0.62 0.23 -0.55 8.43 8.68 1fh3A19 GLY 57 HA2 -0.05 0.10 0.44 -0.51 4.01 3.99 1fh3A19 GLY 57 HA3 -0.05 0.05 0.22 -0.51 4.01 3.72 1fh3A19 ILE 58 H -0.06 0.45 0.19 -0.55 8.25 8.28 1fh3A19 ILE 58 HA -0.10 -0.04 0.71 -0.75 4.18 4.00 1fh3A19 ILE 58 HB -0.12 0.13 0.17 -0.04 1.89 2.02 1fh3A19 ILE 58 HG12 -0.09 -0.03 -0.23 -0.04 1.49 1.11 1fh3A19 ILE 58 HG13 -0.08 0.08 -0.26 -0.04 1.21 0.92 1fh3A19 ILE 58 HG23 -0.14 -0.04 -0.32 -0.04 0.93 0.39 1fh3A19 ILE 58 HD13 -0.15 -0.02 -0.15 -0.04 0.88 0.51 1fh3A19 ILE 59 H -0.09 0.27 0.15 -0.55 8.25 8.03 1fh3A19 ILE 59 HA -0.12 0.05 0.21 -0.75 4.18 3.56 1fh3A19 ILE 59 HB -0.14 -0.05 -0.00 -0.04 1.89 1.66 1fh3A19 ILE 59 HG12 -0.04 0.05 0.12 -0.04 1.49 1.57 1fh3A19 ILE 59 HG13 -0.21 -0.07 -0.03 -0.04 1.21 0.86 1fh3A19 ILE 59 HG23 -0.56 0.10 -0.12 -0.04 0.93 0.31 1fh3A19 ILE 59 HD13 -0.15 0.01 -0.16 -0.04 0.88 0.55 1fh3A19 VAL 60 H -0.01 0.15 0.28 -0.55 8.24 8.10 1fh3A19 VAL 60 HA 0.01 0.15 0.79 -0.75 4.13 4.34 1fh3A19 VAL 60 HB 0.04 -0.01 0.14 -0.04 2.12 2.25 1fh3A19 VAL 60 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 1fh3A19 VAL 60 HG23 0.00 0.03 -0.00 -0.04 0.95 0.94 1fh3A19 GLU 61 H 0.05 0.70 0.28 -0.55 8.60 9.08 1fh3A19 GLU 61 HA 0.14 0.13 0.15 -0.75 4.29 3.95 1fh3A19 GLU 61 HB2 0.23 0.04 -0.15 -0.04 2.09 2.17 1fh3A19 GLU 61 HB3 0.08 -0.02 -0.04 -0.04 1.99 1.97 1fh3A19 GLU 61 HG2 0.04 -0.01 0.02 -0.04 2.34 2.36 1fh3A19 GLU 61 HG3 0.05 0.10 0.11 -0.04 2.34 2.57 1fh3A19 GLY 62 H 0.02 0.69 0.03 -0.55 8.43 8.62 1fh3A19 GLY 62 HA2 0.00 0.01 0.43 -0.51 4.01 3.94 1fh3A19 GLY 62 HA3 0.01 0.11 0.57 -0.51 4.01 4.19 1fh3A19 GLU 63 H 0.01 0.05 -0.40 -0.55 8.60 7.72 1fh3A19 GLU 63 HA -0.06 0.21 0.64 -0.75 4.29 4.32 1fh3A19 GLU 63 HB2 -0.08 -0.02 -0.01 -0.04 2.09 1.95 1fh3A19 GLU 63 HB3 -0.02 0.12 0.05 -0.04 1.99 2.10 1fh3A19 GLU 63 HG2 -0.17 0.02 0.03 -0.04 2.34 2.18 1fh3A19 GLU 63 HG3 -0.47 0.01 -0.01 -0.04 2.34 1.83 1fh3A19 LYS 64 H 0.02 0.40 -0.04 -0.55 8.42 8.24 1fh3A19 LYS 64 HA -0.21 0.11 0.38 -0.75 4.32 3.84 1fh3A19 LYS 64 HB2 -0.16 0.08 -0.19 -0.04 1.87 1.56 1fh3A19 LYS 64 HB3 -0.14 0.06 0.05 -0.04 1.79 1.73 1fh3A19 LYS 64 HG2 -0.67 -0.11 0.17 -0.04 1.46 0.81 1fh3A19 LYS 64 HG3 -0.74 0.07 0.11 -0.04 1.46 0.86 1fh3A19 LYS 64 HD2 -0.15 -0.04 0.10 -0.04 1.69 1.56 1fh3A19 LYS 64 HD3 -0.21 0.14 0.20 -0.04 1.68 1.77 1fh3A19 LYS 64 HE2 -0.10 -0.04 -0.00 -0.04 2.99 2.80 1fh3A19 LYS 64 HE3 -0.08 -0.04 0.06 -0.04 2.99 2.89 1fh3A19 CYS 65 H -0.16 0.16 0.14 -0.55 8.50 8.09 1fh3A19 CYS 65 HA 0.10 0.29 0.79 -0.75 4.58 5.01 1fh3A19 CYS 65 HB2 0.09 -0.07 0.14 -0.04 2.97 3.10 1fh3A19 CYS 65 HB3 -0.01 -0.01 0.19 -0.04 2.97 3.10 1fh3A19 HIS 66 H -0.02 0.81 0.52 -0.55 8.41 9.17 1fh3A19 HIS 66 HA -0.03 0.13 0.59 -0.75 4.63 4.57 1fh3A19 HIS 66 HB2 -0.02 0.01 0.09 -0.04 3.26 3.30 1fh3A19 HIS 66 HB3 -0.02 0.01 0.00 -0.04 3.20 3.15 1fh3A19 HIS 66 HD2 -0.01 0.24 0.11 -0.04 6.97 7.26 1fh3A19 HIS 66 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 1fh3A19 SER 67 H 0.00 0.85 0.05 -0.55 8.46 8.82 1fh3A19 SER 67 HA -0.13 0.07 0.29 -0.75 4.49 3.96 1fh3A19 SER 67 HB2 -0.13 0.13 -0.11 -0.04 3.95 3.81 1fh3A19 SER 67 HB3 -0.07 -0.04 -0.04 -0.04 3.93 3.75