============================================================================= 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 -0.905 -3.923 5.457 -99.200 -91.000 TYR 14 0.840 -0.386 -1.750 -5.535 -99.200 -91.000 HIS 15 0.900 -5.702 -7.449 -5.244 -99.200 -91.000 PHE 17 1.000 1.612 -11.635 -5.950 -99.200 -91.000 HIS 36 0.900 6.465 -5.625 5.938 -99.200 -91.000 PHE 39 1.000 -5.475 -9.901 4.835 -99.200 -91.000 HIS 43 0.900 -9.864 -2.101 1.693 -99.200 -91.000 TRP 48 1.040 4.653 -1.235 5.957 -99.200 -91.000 TRP6 48 1.020 2.851 -0.797 7.428 -99.200 -91.000 HIS 66 0.900 -12.271 7.944 -3.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A16 VAL 1 HA -0.02 -0.04 0.17 -0.75 4.13 3.49 1fh3A16 VAL 1 HB -0.02 -0.01 -0.05 -0.04 2.12 1.99 1fh3A16 VAL 1 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.76 1fh3A16 VAL 1 HG23 -0.00 -0.03 -0.13 -0.04 0.95 0.75 1fh3A16 ARG 2 H -0.05 0.49 0.26 -0.55 8.46 8.60 1fh3A16 ARG 2 HA -0.02 0.14 0.46 -0.75 4.34 4.15 1fh3A16 ARG 2 HB2 -0.05 -0.03 0.14 -0.04 1.90 1.92 1fh3A16 ARG 2 HB3 -0.03 0.08 -0.05 -0.04 1.80 1.75 1fh3A16 ARG 2 HG2 -0.12 -0.08 -0.42 -0.04 1.67 1.01 1fh3A16 ARG 2 HG3 -0.06 0.00 -0.17 -0.04 1.67 1.40 1fh3A16 ARG 2 HD2 -0.05 -0.01 -0.33 -0.04 3.22 2.79 1fh3A16 ARG 2 HD3 -0.08 -0.04 -0.28 -0.04 3.22 2.78 1fh3A16 ASP 3 H -0.08 0.53 0.22 -0.55 8.40 8.52 1fh3A16 ASP 3 HA -0.22 0.13 0.89 -0.75 4.63 4.68 1fh3A16 ASP 3 HB2 0.10 0.01 0.12 -0.04 2.71 2.90 1fh3A16 ASP 3 HB3 0.16 0.04 0.19 -0.04 2.70 3.04 1fh3A16 GLY 4 H -0.99 0.67 0.35 -0.55 8.43 7.92 1fh3A16 GLY 4 HA2 -0.60 0.08 0.41 -0.51 4.01 3.40 1fh3A16 GLY 4 HA3 -0.38 0.09 0.32 -0.51 4.01 3.53 1fh3A16 TYR 5 H -0.17 0.17 0.21 -0.55 8.29 7.95 1fh3A16 TYR 5 HA -0.24 0.07 0.96 -0.75 4.56 4.60 1fh3A16 TYR 5 HB2 0.01 -0.03 0.20 -0.04 3.06 3.20 1fh3A16 TYR 5 HB3 0.00 0.02 0.00 -0.04 2.98 2.97 1fh3A16 TYR 5 HD2 0.21 0.09 -0.15 -0.04 7.15 7.26 1fh3A16 TYR 5 HE2 0.23 0.03 -0.06 -0.04 6.85 7.01 1fh3A16 ILE 6 H 0.03 0.75 0.33 -0.55 8.25 8.81 1fh3A16 ILE 6 HA -0.08 0.07 0.75 -0.75 4.18 4.17 1fh3A16 ILE 6 HB -0.11 -0.04 -0.14 -0.04 1.89 1.56 1fh3A16 ILE 6 HG12 0.08 0.29 -0.11 -0.04 1.49 1.72 1fh3A16 ILE 6 HG13 -0.03 0.09 0.01 -0.04 1.21 1.24 1fh3A16 ILE 6 HG23 0.08 -0.00 -0.23 -0.04 0.93 0.73 1fh3A16 ILE 6 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 1fh3A16 ALA 7 H -0.06 0.25 0.08 -0.55 8.40 8.13 1fh3A16 ALA 7 HA -0.17 -0.12 0.23 -0.75 4.34 3.53 1fh3A16 ALA 7 HB3 -0.14 0.00 -0.47 -0.04 1.41 0.76 1fh3A16 GLN 8 H -0.23 0.59 -0.12 -0.55 8.47 8.15 1fh3A16 GLN 8 HA -0.29 0.18 0.56 -0.75 4.36 4.06 1fh3A16 GLN 8 HB2 -0.31 -0.03 -0.07 -0.04 2.15 1.70 1fh3A16 GLN 8 HB3 -0.28 0.05 0.01 -0.04 2.02 1.76 1fh3A16 GLN 8 HG2 -1.14 0.02 -0.07 -0.04 2.40 1.17 1fh3A16 GLN 8 HG3 -1.13 -0.06 -0.43 -0.04 2.39 0.73 1fh3A16 GLN 8 HE21 -0.43 0.47 0.16 -0.04 6.97 7.13 1fh3A16 GLN 8 HE22 -0.24 -0.07 -0.03 -0.04 7.69 7.31 1fh3A16 PRO 9 HA -0.11 0.09 0.08 -0.51 4.44 3.99 1fh3A16 PRO 9 HB2 -0.10 -0.04 -0.03 -0.04 2.28 2.08 1fh3A16 PRO 9 HB3 -0.09 0.09 0.00 -0.04 2.02 1.98 1fh3A16 PRO 9 HG2 -0.06 0.05 0.01 -0.04 2.03 1.99 1fh3A16 PRO 9 HG3 -0.06 0.07 -0.09 -0.04 2.03 1.91 1fh3A16 PRO 9 HD2 -0.11 0.08 0.13 -0.04 3.68 3.74 1fh3A16 PRO 9 HD3 -0.10 0.16 0.06 -0.04 3.65 3.73 1fh3A16 GLU 10 H -0.29 0.66 0.53 -0.55 8.60 8.95 1fh3A16 GLU 10 HA -0.14 -0.00 0.34 -0.75 4.29 3.74 1fh3A16 GLU 10 HB2 -1.09 0.09 -0.00 -0.04 2.09 1.05 1fh3A16 GLU 10 HB3 -0.25 0.00 0.03 -0.04 1.99 1.73 1fh3A16 GLU 10 HG2 -0.13 0.04 0.02 -0.04 2.34 2.24 1fh3A16 GLU 10 HG3 -0.23 -0.07 -0.04 -0.04 2.34 1.96 1fh3A16 ASN 11 H -0.12 0.84 0.31 -0.55 8.53 9.01 1fh3A16 ASN 11 HA -0.03 0.25 0.56 -0.75 4.76 4.79 1fh3A16 ASN 11 HB2 0.15 0.06 0.00 -0.04 2.88 3.06 1fh3A16 ASN 11 HB3 0.19 -0.02 0.12 -0.04 2.79 3.04 1fh3A16 ASN 11 HD21 0.13 0.36 -0.37 -0.04 7.03 7.11 1fh3A16 ASN 11 HD22 0.16 0.44 -0.26 -0.04 7.74 8.04 1fh3A16 CYS 12 H -0.08 0.43 0.22 -0.55 8.50 8.52 1fh3A16 CYS 12 HA -0.01 -0.05 0.29 -0.75 4.58 4.06 1fh3A16 CYS 12 HB2 -0.15 0.22 -0.18 -0.04 2.97 2.83 1fh3A16 CYS 12 HB3 -0.23 0.15 0.17 -0.04 2.97 3.01 1fh3A16 VAL 13 H -0.29 0.62 0.30 -0.55 8.24 8.33 1fh3A16 VAL 13 HA -0.28 0.09 0.44 -0.75 4.13 3.64 1fh3A16 VAL 13 HB -0.28 0.04 0.04 -0.04 2.12 1.88 1fh3A16 VAL 13 HG13 -0.61 -0.08 0.05 -0.04 0.97 0.29 1fh3A16 VAL 13 HG23 -0.26 0.00 -0.11 -0.04 0.95 0.54 1fh3A16 TYR 14 H -0.12 0.04 0.15 -0.55 8.29 7.80 1fh3A16 TYR 14 HA -0.23 0.18 0.73 -0.75 4.56 4.49 1fh3A16 TYR 14 HB2 -0.11 0.12 0.17 -0.04 3.06 3.20 1fh3A16 TYR 14 HB3 -0.12 0.06 0.07 -0.04 2.98 2.94 1fh3A16 TYR 14 HD2 -0.08 0.02 -0.07 -0.04 7.15 6.98 1fh3A16 TYR 14 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.75 1fh3A16 HIS 15 H 0.20 0.73 0.31 -0.55 8.41 9.10 1fh3A16 HIS 15 HA -0.16 0.32 0.49 -0.75 4.63 4.52 1fh3A16 HIS 15 HB2 -0.06 -0.05 0.04 -0.04 3.26 3.15 1fh3A16 HIS 15 HB3 -0.24 0.03 0.12 -0.04 3.20 3.06 1fh3A16 HIS 15 HD2 -0.14 -0.08 0.09 -0.04 6.97 6.79 1fh3A16 HIS 15 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 1fh3A16 CYS 16 H -0.38 0.70 0.35 -0.55 8.50 8.62 1fh3A16 CYS 16 HA -0.66 -0.03 0.45 -0.75 4.58 3.59 1fh3A16 CYS 16 HB2 -0.09 0.01 -0.35 -0.04 2.97 2.50 1fh3A16 CYS 16 HB3 -0.11 0.13 -0.15 -0.04 2.97 2.81 1fh3A16 PHE 17 H -0.00 0.54 0.34 -0.55 8.34 8.67 1fh3A16 PHE 17 HA -0.01 0.20 0.75 -0.75 4.62 4.82 1fh3A16 PHE 17 HB2 0.01 -0.12 -0.16 -0.04 3.15 2.84 1fh3A16 PHE 17 HB3 0.00 0.10 -0.04 -0.04 3.06 3.09 1fh3A16 PHE 17 HD2 -0.00 -0.05 -0.08 -0.04 7.28 7.11 1fh3A16 PHE 17 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.27 1fh3A16 PHE 17 HZ 0.01 0.05 -0.10 -0.04 7.32 7.25 1fh3A16 PRO 18 HA 0.09 0.11 0.69 -0.51 4.44 4.82 1fh3A16 PRO 18 HB2 0.07 0.02 0.25 -0.04 2.28 2.57 1fh3A16 PRO 18 HB3 0.06 0.05 0.16 -0.04 2.02 2.25 1fh3A16 PRO 18 HG2 0.05 0.06 0.10 -0.04 2.03 2.20 1fh3A16 PRO 18 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 1fh3A16 PRO 18 HD2 0.13 0.11 0.20 -0.04 3.68 4.08 1fh3A16 PRO 18 HD3 0.05 0.14 0.06 -0.04 3.65 3.87 1fh3A16 GLY 19 H 0.14 1.00 0.15 -0.55 8.43 9.17 1fh3A16 GLY 19 HA2 0.08 0.12 0.39 -0.51 4.01 4.08 1fh3A16 GLY 19 HA3 0.09 0.02 0.26 -0.51 4.01 3.88 1fh3A16 SER 20 H 0.08 0.22 0.18 -0.55 8.46 8.39 1fh3A16 SER 20 HA 0.12 0.18 0.85 -0.75 4.49 4.87 1fh3A16 SER 20 HB2 0.08 0.10 0.06 -0.04 3.95 4.14 1fh3A16 SER 20 HB3 0.10 0.04 0.16 -0.04 3.93 4.18 1fh3A16 SER 21 H 0.08 0.10 0.04 -0.55 8.46 8.13 1fh3A16 SER 21 HA 0.03 0.13 0.23 -0.75 4.49 4.12 1fh3A16 SER 21 HB2 -0.03 -0.00 0.04 -0.04 3.95 3.92 1fh3A16 SER 21 HB3 -0.02 0.11 0.05 -0.04 3.93 4.03 1fh3A16 GLY 22 H 0.16 0.03 -0.14 -0.55 8.43 7.94 1fh3A16 GLY 22 HA2 0.04 0.20 0.69 -0.51 4.01 4.42 1fh3A16 GLY 22 HA3 0.15 0.08 0.30 -0.51 4.01 4.02 1fh3A16 CYS 23 H 0.08 -0.01 -0.16 -0.55 8.50 7.86 1fh3A16 CYS 23 HA -0.11 0.06 0.25 -0.75 4.58 4.03 1fh3A16 CYS 23 HB2 0.02 0.02 0.13 -0.04 2.97 3.10 1fh3A16 CYS 23 HB3 0.06 0.00 0.09 -0.04 2.97 3.08 1fh3A16 ASP 24 H 0.03 0.67 -0.14 -0.55 8.40 8.41 1fh3A16 ASP 24 HA 0.03 0.01 0.34 -0.75 4.63 4.25 1fh3A16 ASP 24 HB2 0.04 0.01 0.10 -0.04 2.71 2.83 1fh3A16 ASP 24 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 1fh3A16 THR 25 H -0.01 0.45 -0.31 -0.55 8.28 7.87 1fh3A16 THR 25 HA -0.01 0.09 0.51 -0.75 4.39 4.23 1fh3A16 THR 25 HB -0.02 0.08 0.18 -0.04 4.32 4.53 1fh3A16 THR 25 HG23 -0.01 -0.01 -0.00 -0.04 1.22 1.16 1fh3A16 LEU 26 H -0.07 0.36 -0.01 -0.55 8.37 8.10 1fh3A16 LEU 26 HA -0.07 0.05 0.36 -0.75 4.35 3.95 1fh3A16 LEU 26 HB2 -0.30 -0.02 0.06 -0.04 1.64 1.34 1fh3A16 LEU 26 HB3 -0.32 0.04 -0.04 -0.04 1.64 1.28 1fh3A16 LEU 26 HG -0.68 0.01 -0.03 -0.04 1.64 0.90 1fh3A16 LEU 26 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.83 1fh3A16 LEU 26 HD23 -0.11 -0.04 -0.13 -0.04 0.89 0.57 1fh3A16 CYS 27 H -0.06 0.77 -0.06 -0.55 8.50 8.61 1fh3A16 CYS 27 HA -0.04 0.03 0.33 -0.75 4.58 4.14 1fh3A16 CYS 27 HB2 -0.02 0.03 0.01 -0.04 2.97 2.94 1fh3A16 CYS 27 HB3 -0.00 0.03 -0.11 -0.04 2.97 2.85 1fh3A16 LYS 28 H -0.01 0.30 -0.35 -0.55 8.42 7.80 1fh3A16 LYS 28 HA -0.00 0.34 0.46 -0.75 4.32 4.37 1fh3A16 LYS 28 HB2 -0.00 0.01 0.20 -0.04 1.87 2.04 1fh3A16 LYS 28 HB3 0.00 -0.06 0.09 -0.04 1.79 1.77 1fh3A16 LYS 28 HG2 0.01 0.20 0.11 -0.04 1.46 1.74 1fh3A16 LYS 28 HG3 0.01 0.02 0.12 -0.04 1.46 1.57 1fh3A16 LYS 28 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 1fh3A16 LYS 28 HD3 0.01 -0.06 0.08 -0.04 1.68 1.66 1fh3A16 LYS 28 HE2 0.02 0.14 0.15 -0.04 2.99 3.26 1fh3A16 LYS 28 HE3 0.02 -0.09 0.13 -0.04 2.99 3.01 1fh3A16 GLU 29 H -0.01 0.49 -0.11 -0.55 8.60 8.43 1fh3A16 GLU 29 HA -0.00 0.06 0.47 -0.75 4.29 4.07 1fh3A16 GLU 29 HB2 0.00 -0.06 0.10 -0.04 2.09 2.09 1fh3A16 GLU 29 HB3 -0.00 0.04 0.12 -0.04 1.99 2.11 1fh3A16 GLU 29 HG2 -0.01 0.11 0.13 -0.04 2.34 2.53 1fh3A16 GLU 29 HG3 0.01 -0.01 -0.21 -0.04 2.34 2.10 1fh3A16 LYS 30 H -0.01 0.47 -0.17 -0.55 8.42 8.16 1fh3A16 LYS 30 HA 0.00 0.08 0.66 -0.75 4.32 4.31 1fh3A16 LYS 30 HB2 0.01 0.06 0.05 -0.04 1.87 1.94 1fh3A16 LYS 30 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1fh3A16 LYS 30 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 1fh3A16 LYS 30 HG3 0.03 0.02 -0.00 -0.04 1.46 1.46 1fh3A16 LYS 30 HD2 0.17 -0.07 -0.02 -0.04 1.69 1.72 1fh3A16 LYS 30 HD3 0.14 -0.01 -0.07 -0.04 1.68 1.70 1fh3A16 LYS 30 HE2 0.14 0.04 -0.02 -0.04 2.99 3.11 1fh3A16 LYS 30 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 1fh3A16 GLY 31 H -0.01 0.20 -0.41 -0.55 8.43 7.66 1fh3A16 GLY 31 HA2 -0.01 0.13 0.24 -0.51 4.01 3.86 1fh3A16 GLY 31 HA3 -0.01 0.01 0.30 -0.51 4.01 3.81 1fh3A16 GLY 32 H -0.02 0.71 0.21 -0.55 8.43 8.78 1fh3A16 GLY 32 HA2 -0.02 0.45 0.67 -0.51 4.01 4.59 1fh3A16 GLY 32 HA3 -0.03 -0.18 0.16 -0.51 4.01 3.45 1fh3A16 THR 33 H 0.01 0.73 0.31 -0.55 8.28 8.77 1fh3A16 THR 33 HA 0.01 0.07 0.40 -0.75 4.39 4.12 1fh3A16 THR 33 HB 0.03 -0.08 0.03 -0.04 4.32 4.26 1fh3A16 THR 33 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 1fh3A16 SER 34 H 0.05 0.45 0.27 -0.55 8.46 8.68 1fh3A16 SER 34 HA 0.04 0.13 0.12 -0.75 4.49 4.03 1fh3A16 SER 34 HB2 0.08 -0.07 -0.02 -0.04 3.95 3.90 1fh3A16 SER 34 HB3 0.07 -0.04 0.24 -0.04 3.93 4.16 1fh3A16 GLY 35 H 0.10 0.70 0.33 -0.55 8.43 9.02 1fh3A16 GLY 35 HA2 0.23 0.00 0.42 -0.51 4.01 4.15 1fh3A16 GLY 35 HA3 0.07 0.31 0.17 -0.51 4.01 4.05 1fh3A16 HIS 36 H -0.04 0.62 0.40 -0.55 8.41 8.85 1fh3A16 HIS 36 HA 0.09 0.05 0.58 -0.75 4.63 4.59 1fh3A16 HIS 36 HB2 0.04 0.02 0.13 -0.04 3.26 3.40 1fh3A16 HIS 36 HB3 0.04 0.10 -0.09 -0.04 3.20 3.20 1fh3A16 HIS 36 HD2 -0.04 0.03 -0.23 -0.04 6.97 6.68 1fh3A16 HIS 36 HE1 -0.50 0.01 -0.20 -0.04 7.75 7.02 1fh3A16 CYS 37 H 0.26 0.38 0.24 -0.55 8.50 8.84 1fh3A16 CYS 37 HA 0.29 0.15 0.82 -0.75 4.58 5.08 1fh3A16 CYS 37 HB2 0.13 0.11 0.20 -0.04 2.97 3.37 1fh3A16 CYS 37 HB3 0.12 0.07 0.16 -0.04 2.97 3.27 1fh3A16 GLY 38 H 0.32 0.86 0.33 -0.55 8.43 9.39 1fh3A16 GLY 38 HA2 0.16 0.04 0.28 -0.51 4.01 3.99 1fh3A16 GLY 38 HA3 0.19 0.09 0.34 -0.51 4.01 4.13 1fh3A16 PHE 39 H 0.26 0.31 0.16 -0.55 8.34 8.52 1fh3A16 PHE 39 HA 0.09 0.19 0.93 -0.75 4.62 5.08 1fh3A16 PHE 39 HB2 0.04 -0.01 -0.05 -0.04 3.15 3.09 1fh3A16 PHE 39 HB3 0.04 0.04 0.06 -0.04 3.06 3.16 1fh3A16 PHE 39 HD2 -0.05 0.08 -0.05 -0.04 7.28 7.22 1fh3A16 PHE 39 HE2 -0.03 0.04 -0.41 -0.04 7.38 6.94 1fh3A16 PHE 39 HZ 0.01 0.18 -0.45 -0.04 7.32 7.03 1fh3A16 LYS 40 H 0.22 0.45 0.07 -0.55 8.42 8.61 1fh3A16 LYS 40 HA -0.01 0.14 0.66 -0.75 4.32 4.35 1fh3A16 LYS 40 HB2 0.29 0.04 0.04 -0.04 1.87 2.20 1fh3A16 LYS 40 HB3 0.07 0.01 0.17 -0.04 1.79 2.00 1fh3A16 LYS 40 HG2 0.05 0.04 -0.04 -0.04 1.46 1.47 1fh3A16 LYS 40 HG3 0.17 -0.08 -0.40 -0.04 1.46 1.11 1fh3A16 LYS 40 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1fh3A16 LYS 40 HD3 -0.06 0.00 -0.08 -0.04 1.68 1.50 1fh3A16 LYS 40 HE2 -0.15 -0.03 -0.17 -0.04 2.99 2.60 1fh3A16 LYS 40 HE3 -0.00 0.01 -0.10 -0.04 2.99 2.86 1fh3A16 VAL 41 H -0.89 -0.00 -0.19 -0.55 8.24 6.60 1fh3A16 VAL 41 HA -1.48 0.01 0.14 -0.75 4.13 2.05 1fh3A16 VAL 41 HB -0.14 0.20 0.30 -0.04 2.12 2.44 1fh3A16 VAL 41 HG13 -0.13 0.02 0.08 -0.04 0.97 0.90 1fh3A16 VAL 41 HG23 -0.27 -0.01 -0.20 -0.04 0.95 0.44 1fh3A16 GLY 42 H -0.01 0.55 0.09 -0.55 8.43 8.51 1fh3A16 GLY 42 HA2 0.12 0.08 0.34 -0.51 4.01 4.03 1fh3A16 GLY 42 HA3 0.10 0.07 0.50 -0.51 4.01 4.17 1fh3A16 HIS 43 H 0.15 0.13 0.17 -0.55 8.41 8.32 1fh3A16 HIS 43 HA 0.08 0.18 0.86 -0.75 4.63 4.99 1fh3A16 HIS 43 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.25 1fh3A16 HIS 43 HB3 0.02 0.01 0.03 -0.04 3.20 3.22 1fh3A16 HIS 43 HD2 0.02 -0.07 -0.43 -0.04 6.97 6.45 1fh3A16 HIS 43 HE1 -0.01 -0.04 -0.13 -0.04 7.75 7.53 1fh3A16 GLY 44 H 0.05 0.38 0.27 -0.55 8.43 8.59 1fh3A16 GLY 44 HA2 -0.10 0.15 0.56 -0.51 4.01 4.11 1fh3A16 GLY 44 HA3 -0.02 0.11 0.22 -0.51 4.01 3.81 1fh3A16 LEU 45 H -0.38 0.19 0.07 -0.55 8.37 7.70 1fh3A16 LEU 45 HA -0.58 0.02 0.31 -0.75 4.35 3.35 1fh3A16 LEU 45 HB2 -0.53 -0.02 0.07 -0.04 1.64 1.12 1fh3A16 LEU 45 HB3 -0.26 0.02 0.04 -0.04 1.64 1.41 1fh3A16 LEU 45 HG -0.27 -0.03 -0.18 -0.04 1.64 1.12 1fh3A16 LEU 45 HD13 -0.14 -0.01 -0.13 -0.04 0.93 0.61 1fh3A16 LEU 45 HD23 -0.04 0.03 -0.29 -0.04 0.89 0.55 1fh3A16 ALA 46 H -0.29 0.12 0.22 -0.55 8.40 7.90 1fh3A16 ALA 46 HA -0.11 0.10 0.24 -0.75 4.34 3.81 1fh3A16 ALA 46 HB3 -0.23 0.05 0.16 -0.04 1.41 1.35 1fh3A16 CYS 47 H 0.12 0.56 0.35 -0.55 8.50 8.99 1fh3A16 CYS 47 HA 0.13 0.15 0.96 -0.75 4.58 5.05 1fh3A16 CYS 47 HB2 -0.09 -0.03 0.02 -0.04 2.97 2.84 1fh3A16 CYS 47 HB3 0.00 0.09 0.11 -0.04 2.97 3.13 1fh3A16 TRP 48 H 0.17 0.38 0.42 -0.55 7.97 8.39 1fh3A16 TRP 48 HA -0.00 0.08 1.10 -0.75 4.62 5.05 1fh3A16 TRP 48 HB2 -0.38 -0.01 0.03 -0.04 3.23 2.83 1fh3A16 TRP 48 HB3 -0.62 -0.16 0.16 -0.04 3.23 2.57 1fh3A16 TRP 48 HD1 -0.24 -0.08 -0.21 -0.04 7.22 6.65 1fh3A16 TRP 48 HE1 -0.06 -0.03 -0.19 -0.04 10.20 9.89 1fh3A16 TRP 48 HE3 -1.31 -0.04 -0.11 -0.04 7.59 6.09 1fh3A16 TRP 48 HZ2 -0.07 -0.00 -0.10 -0.04 7.44 7.23 1fh3A16 TRP 48 HZ3 -0.49 -0.00 -0.12 -0.04 7.13 6.47 1fh3A16 TRP 48 HH2 -0.11 0.04 -0.13 -0.04 7.19 6.94 1fh3A16 CYS 49 H -1.31 0.66 0.39 -0.55 8.50 7.69 1fh3A16 CYS 49 HA -0.10 0.18 0.44 -0.75 4.58 4.34 1fh3A16 CYS 49 HB2 -0.25 -0.03 -0.07 -0.04 2.97 2.57 1fh3A16 CYS 49 HB3 -0.15 0.04 -0.18 -0.04 2.97 2.65 1fh3A16 ASN 50 H 0.01 0.52 0.28 -0.55 8.53 8.79 1fh3A16 ASN 50 HA -0.01 0.07 1.03 -0.75 4.76 5.10 1fh3A16 ASN 50 HB2 0.18 0.01 0.13 -0.04 2.88 3.16 1fh3A16 ASN 50 HB3 0.10 0.04 -0.01 -0.04 2.79 2.89 1fh3A16 ASN 50 HD21 0.12 0.04 -0.01 -0.04 7.03 7.14 1fh3A16 ASN 50 HD22 0.20 -0.00 -0.00 -0.04 7.74 7.90 1fh3A16 ALA 51 H -0.04 0.25 0.24 -0.55 8.40 8.31 1fh3A16 ALA 51 HA -0.02 0.10 0.38 -0.75 4.34 4.05 1fh3A16 ALA 51 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 1fh3A16 LEU 52 H -0.07 0.49 0.25 -0.55 8.37 8.49 1fh3A16 LEU 52 HA -0.04 0.40 0.78 -0.75 4.35 4.73 1fh3A16 LEU 52 HB2 -0.12 -0.13 -0.13 -0.04 1.64 1.22 1fh3A16 LEU 52 HB3 -0.08 0.03 -0.20 -0.04 1.64 1.35 1fh3A16 LEU 52 HG -0.05 0.11 -0.11 -0.04 1.64 1.55 1fh3A16 LEU 52 HD13 -0.05 0.03 -0.39 -0.04 0.93 0.48 1fh3A16 LEU 52 HD23 -0.09 -0.04 -0.18 -0.04 0.89 0.55 1fh3A16 PRO 53 HA -0.02 0.12 0.51 -0.51 4.44 4.53 1fh3A16 PRO 53 HB2 -0.02 -0.05 -0.03 -0.04 2.28 2.13 1fh3A16 PRO 53 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 1fh3A16 PRO 53 HG2 -0.01 0.07 0.10 -0.04 2.03 2.14 1fh3A16 PRO 53 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1fh3A16 PRO 53 HD2 -0.03 0.13 0.19 -0.04 3.68 3.93 1fh3A16 PRO 53 HD3 -0.02 0.52 0.30 -0.04 3.65 4.41 1fh3A16 ASP 54 H -0.02 0.18 0.14 -0.55 8.40 8.16 1fh3A16 ASP 54 HA -0.03 0.13 0.21 -0.75 4.63 4.18 1fh3A16 ASP 54 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 1fh3A16 ASP 54 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1fh3A16 ASN 55 H -0.02 0.01 -0.32 -0.55 8.53 7.66 1fh3A16 ASN 55 HA -0.02 0.17 0.64 -0.75 4.76 4.79 1fh3A16 ASN 55 HB2 -0.01 -0.00 0.15 -0.04 2.88 2.98 1fh3A16 ASN 55 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.73 1fh3A16 ASN 55 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.94 1fh3A16 ASN 55 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1fh3A16 VAL 56 H -0.03 0.23 -0.64 -0.55 8.24 7.26 1fh3A16 VAL 56 HA -0.03 0.12 0.69 -0.75 4.13 4.17 1fh3A16 VAL 56 HB -0.04 0.03 -0.04 -0.04 2.12 2.03 1fh3A16 VAL 56 HG13 -0.02 -0.03 0.04 -0.04 0.97 0.93 1fh3A16 VAL 56 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.84 1fh3A16 GLY 57 H -0.04 0.42 0.09 -0.55 8.43 8.34 1fh3A16 GLY 57 HA2 -0.04 0.14 0.38 -0.51 4.01 3.97 1fh3A16 GLY 57 HA3 -0.05 0.02 0.12 -0.51 4.01 3.59 1fh3A16 ILE 58 H -0.05 0.49 0.12 -0.55 8.25 8.27 1fh3A16 ILE 58 HA -0.07 -0.24 0.73 -0.75 4.18 3.84 1fh3A16 ILE 58 HB -0.10 0.09 0.16 -0.04 1.89 2.00 1fh3A16 ILE 58 HG12 -0.06 -0.01 -0.20 -0.04 1.49 1.19 1fh3A16 ILE 58 HG13 -0.04 0.15 -0.28 -0.04 1.21 1.00 1fh3A16 ILE 58 HG23 -0.13 -0.02 -0.38 -0.04 0.93 0.36 1fh3A16 ILE 58 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 1fh3A16 ILE 59 H -0.03 0.29 0.19 -0.55 8.25 8.15 1fh3A16 ILE 59 HA -0.05 0.10 0.66 -0.75 4.18 4.14 1fh3A16 ILE 59 HB 0.06 -0.03 0.08 -0.04 1.89 1.96 1fh3A16 ILE 59 HG12 0.07 0.08 0.18 -0.04 1.49 1.78 1fh3A16 ILE 59 HG13 0.08 -0.06 0.09 -0.04 1.21 1.28 1fh3A16 ILE 59 HG23 0.03 0.04 -0.03 -0.04 0.93 0.94 1fh3A16 ILE 59 HD13 -0.16 0.01 -0.03 -0.04 0.88 0.66 1fh3A16 VAL 60 H 0.07 0.21 0.34 -0.55 8.24 8.31 1fh3A16 VAL 60 HA 0.05 0.16 0.73 -0.75 4.13 4.32 1fh3A16 VAL 60 HB 0.08 -0.05 0.00 -0.04 2.12 2.11 1fh3A16 VAL 60 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 1fh3A16 VAL 60 HG23 0.03 0.07 -0.08 -0.04 0.95 0.93 1fh3A16 GLU 61 H 0.04 0.80 0.27 -0.55 8.60 9.17 1fh3A16 GLU 61 HA 0.04 0.06 -0.01 -0.75 4.29 3.63 1fh3A16 GLU 61 HB2 0.10 0.12 -0.03 -0.04 2.09 2.24 1fh3A16 GLU 61 HB3 0.04 0.00 -0.05 -0.04 1.99 1.94 1fh3A16 GLU 61 HG2 -0.04 0.13 0.18 -0.04 2.34 2.57 1fh3A16 GLU 61 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 1fh3A16 GLY 62 H -0.01 0.18 0.20 -0.55 8.43 8.26 1fh3A16 GLY 62 HA2 -0.01 0.01 0.38 -0.51 4.01 3.88 1fh3A16 GLY 62 HA3 -0.00 0.14 0.80 -0.51 4.01 4.44 1fh3A16 GLU 63 H -0.02 0.71 0.32 -0.55 8.60 9.07 1fh3A16 GLU 63 HA -0.04 0.08 0.41 -0.75 4.29 3.99 1fh3A16 GLU 63 HB2 -0.02 0.16 -0.58 -0.04 2.09 1.61 1fh3A16 GLU 63 HB3 0.02 -0.04 -0.43 -0.04 1.99 1.51 1fh3A16 GLU 63 HG2 -0.02 0.11 0.04 -0.04 2.34 2.42 1fh3A16 GLU 63 HG3 -0.15 -0.00 0.03 -0.04 2.34 2.17 1fh3A16 LYS 64 H 0.02 0.76 0.18 -0.55 8.42 8.83 1fh3A16 LYS 64 HA -0.05 0.09 0.50 -0.75 4.32 4.11 1fh3A16 LYS 64 HB2 -0.03 0.02 -0.19 -0.04 1.87 1.62 1fh3A16 LYS 64 HB3 -0.00 0.10 -0.06 -0.04 1.79 1.79 1fh3A16 LYS 64 HG2 -0.03 -0.09 0.13 -0.04 1.46 1.44 1fh3A16 LYS 64 HG3 -0.12 0.01 0.15 -0.04 1.46 1.46 1fh3A16 LYS 64 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.63 1fh3A16 LYS 64 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.61 1fh3A16 LYS 64 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1fh3A16 LYS 64 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1fh3A16 CYS 65 H 0.06 0.08 0.09 -0.55 8.50 8.18 1fh3A16 CYS 65 HA 0.11 0.05 0.13 -0.75 4.58 4.12 1fh3A16 CYS 65 HB2 0.13 -0.09 0.10 -0.04 2.97 3.06 1fh3A16 CYS 65 HB3 0.06 -0.03 0.10 -0.04 2.97 3.05 1fh3A16 HIS 66 H 0.04 0.66 0.38 -0.55 8.41 8.95 1fh3A16 HIS 66 HA -0.01 0.11 0.64 -0.75 4.63 4.62 1fh3A16 HIS 66 HB2 -0.01 0.01 0.11 -0.04 3.26 3.33 1fh3A16 HIS 66 HB3 -0.00 0.03 -0.22 -0.04 3.20 2.97 1fh3A16 HIS 66 HD2 -0.00 0.02 -0.06 -0.04 6.97 6.88 1fh3A16 HIS 66 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 1fh3A16 SER 67 H -0.01 0.85 0.08 -0.55 8.46 8.83 1fh3A16 SER 67 HA -0.27 0.07 0.36 -0.75 4.49 3.89 1fh3A16 SER 67 HB2 -0.11 0.14 -0.15 -0.04 3.95 3.79 1fh3A16 SER 67 HB3 -0.07 -0.04 -0.00 -0.04 3.93 3.78