============================================================================= 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 -0.187 -3.258 6.758 -99.200 -91.000 TYR 14 0.840 -0.492 -1.383 -5.174 -99.200 -91.000 HIS 15 0.900 -6.143 -6.634 -4.323 -99.200 -91.000 PHE 17 1.000 0.655 -11.420 -5.090 -99.200 -91.000 HIS 36 0.900 6.084 -5.231 6.106 -99.200 -91.000 PHE 39 1.000 -3.762 -4.706 7.082 -99.200 -91.000 HIS 43 0.900 -10.608 -2.814 1.143 -99.200 -91.000 TRP 48 1.040 5.335 -0.611 6.267 -99.200 -91.000 TRP6 48 1.020 3.745 -0.183 7.970 -99.200 -91.000 HIS 66 0.900 -12.191 6.166 -3.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A14 VAL 1 HA -0.02 -0.06 0.18 -0.75 4.13 3.46 1fh3A14 VAL 1 HB -0.03 0.00 -0.11 -0.04 2.12 1.95 1fh3A14 VAL 1 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 1fh3A14 VAL 1 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 1fh3A14 ARG 2 H -0.05 0.68 0.25 -0.55 8.46 8.78 1fh3A14 ARG 2 HA -0.05 0.15 0.78 -0.75 4.34 4.47 1fh3A14 ARG 2 HB2 -0.09 -0.03 -0.09 -0.04 1.90 1.65 1fh3A14 ARG 2 HB3 -0.06 0.03 -0.12 -0.04 1.80 1.62 1fh3A14 ARG 2 HG2 -0.09 0.12 -0.04 -0.04 1.67 1.63 1fh3A14 ARG 2 HG3 -0.13 -0.09 -0.34 -0.04 1.67 1.07 1fh3A14 ARG 2 HD2 -0.05 -0.04 -0.32 -0.04 3.22 2.77 1fh3A14 ARG 2 HD3 -0.06 0.09 -0.36 -0.04 3.22 2.84 1fh3A14 ASP 3 H -0.10 0.46 0.17 -0.55 8.40 8.38 1fh3A14 ASP 3 HA -0.28 0.14 0.80 -0.75 4.63 4.54 1fh3A14 ASP 3 HB2 0.07 0.01 0.14 -0.04 2.71 2.88 1fh3A14 ASP 3 HB3 0.17 0.03 0.15 -0.04 2.70 3.01 1fh3A14 GLY 4 H -1.05 0.68 0.29 -0.55 8.43 7.80 1fh3A14 GLY 4 HA2 -0.79 0.08 0.26 -0.51 4.01 3.04 1fh3A14 GLY 4 HA3 -0.44 0.08 0.40 -0.51 4.01 3.54 1fh3A14 TYR 5 H -0.28 0.16 0.18 -0.55 8.29 7.80 1fh3A14 TYR 5 HA -0.39 0.09 0.97 -0.75 4.56 4.47 1fh3A14 TYR 5 HB2 -0.21 -0.05 0.10 -0.04 3.06 2.86 1fh3A14 TYR 5 HB3 -0.09 0.05 -0.06 -0.04 2.98 2.84 1fh3A14 TYR 5 HD2 -0.24 0.03 -0.30 -0.04 7.15 6.61 1fh3A14 TYR 5 HE2 -0.21 0.02 -0.12 -0.04 6.85 6.50 1fh3A14 ILE 6 H -0.02 0.80 0.33 -0.55 8.25 8.81 1fh3A14 ILE 6 HA -0.10 0.04 0.69 -0.75 4.18 4.05 1fh3A14 ILE 6 HB -0.12 -0.02 -0.11 -0.04 1.89 1.61 1fh3A14 ILE 6 HG12 -0.02 0.19 -0.24 -0.04 1.49 1.37 1fh3A14 ILE 6 HG13 -0.07 0.06 -0.03 -0.04 1.21 1.14 1fh3A14 ILE 6 HG23 0.12 -0.01 -0.25 -0.04 0.93 0.75 1fh3A14 ILE 6 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.79 1fh3A14 ALA 7 H -0.07 0.18 0.04 -0.55 8.40 8.00 1fh3A14 ALA 7 HA -0.04 -0.11 0.27 -0.75 4.34 3.70 1fh3A14 ALA 7 HB3 -0.07 0.03 -0.33 -0.04 1.41 1.00 1fh3A14 GLN 8 H -0.20 0.83 -0.06 -0.55 8.47 8.49 1fh3A14 GLN 8 HA -0.38 0.10 0.05 -0.75 4.36 3.37 1fh3A14 GLN 8 HB2 -0.40 0.04 0.05 -0.04 2.15 1.79 1fh3A14 GLN 8 HB3 -1.28 0.01 0.03 -0.04 2.02 0.73 1fh3A14 GLN 8 HG2 -0.29 0.02 -0.26 -0.04 2.40 1.83 1fh3A14 GLN 8 HG3 -0.21 0.15 -0.30 -0.04 2.39 1.99 1fh3A14 GLN 8 HE21 -0.06 -0.03 -0.07 -0.04 6.97 6.78 1fh3A14 GLN 8 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.53 1fh3A14 PRO 9 HA -0.14 0.18 0.28 -0.51 4.44 4.26 1fh3A14 PRO 9 HB2 -0.11 -0.05 0.03 -0.04 2.28 2.11 1fh3A14 PRO 9 HB3 -0.10 0.07 0.08 -0.04 2.02 2.02 1fh3A14 PRO 9 HG2 -0.07 0.05 0.05 -0.04 2.03 2.01 1fh3A14 PRO 9 HG3 -0.09 0.09 0.01 -0.04 2.03 2.00 1fh3A14 PRO 9 HD2 -0.15 0.09 0.15 -0.04 3.68 3.73 1fh3A14 PRO 9 HD3 -0.15 0.13 0.04 -0.04 3.65 3.63 1fh3A14 GLU 10 H -0.32 0.76 0.38 -0.55 8.60 8.87 1fh3A14 GLU 10 HA -0.19 -0.01 0.39 -0.75 4.29 3.73 1fh3A14 GLU 10 HB2 -1.44 0.07 0.13 -0.04 2.09 0.82 1fh3A14 GLU 10 HB3 -0.37 -0.01 -0.01 -0.04 1.99 1.56 1fh3A14 GLU 10 HG2 -0.33 -0.04 -0.17 -0.04 2.34 1.77 1fh3A14 GLU 10 HG3 -0.29 -0.01 -0.07 -0.04 2.34 1.93 1fh3A14 ASN 11 H -0.20 0.84 0.36 -0.55 8.53 8.99 1fh3A14 ASN 11 HA -0.02 0.14 0.54 -0.75 4.76 4.67 1fh3A14 ASN 11 HB2 0.11 0.03 0.13 -0.04 2.88 3.11 1fh3A14 ASN 11 HB3 0.28 -0.04 0.06 -0.04 2.79 3.05 1fh3A14 ASN 11 HD21 0.13 -0.02 0.02 -0.04 7.03 7.13 1fh3A14 ASN 11 HD22 0.10 0.39 0.28 -0.04 7.74 8.47 1fh3A14 CYS 12 H 0.01 0.40 0.25 -0.55 8.50 8.61 1fh3A14 CYS 12 HA 0.02 0.15 0.52 -0.75 4.58 4.52 1fh3A14 CYS 12 HB2 -0.13 -0.02 -0.21 -0.04 2.97 2.58 1fh3A14 CYS 12 HB3 -0.11 0.07 0.19 -0.04 2.97 3.08 1fh3A14 VAL 13 H -0.16 0.64 0.27 -0.55 8.24 8.44 1fh3A14 VAL 13 HA 0.01 0.05 0.47 -0.75 4.13 3.91 1fh3A14 VAL 13 HB -0.04 0.10 0.11 -0.04 2.12 2.24 1fh3A14 VAL 13 HG13 0.17 -0.04 -0.17 -0.04 0.97 0.89 1fh3A14 VAL 13 HG23 -0.40 -0.01 -0.14 -0.04 0.95 0.36 1fh3A14 TYR 14 H 0.09 0.12 0.21 -0.55 8.29 8.16 1fh3A14 TYR 14 HA 0.02 0.18 0.69 -0.75 4.56 4.69 1fh3A14 TYR 14 HB2 -0.01 0.11 0.03 -0.04 3.06 3.15 1fh3A14 TYR 14 HB3 -0.03 -0.05 -0.05 -0.04 2.98 2.82 1fh3A14 TYR 14 HD2 0.01 -0.02 0.00 -0.04 7.15 7.10 1fh3A14 TYR 14 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.76 1fh3A14 HIS 15 H 0.21 0.71 0.22 -0.55 8.41 9.00 1fh3A14 HIS 15 HA -0.08 0.18 0.57 -0.75 4.63 4.55 1fh3A14 HIS 15 HB2 -0.04 -0.05 0.02 -0.04 3.26 3.15 1fh3A14 HIS 15 HB3 -0.16 0.02 0.04 -0.04 3.20 3.05 1fh3A14 HIS 15 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.91 1fh3A14 HIS 15 HE1 -0.08 -0.01 -0.09 -0.04 7.75 7.52 1fh3A14 CYS 16 H -0.34 0.77 0.18 -0.55 8.50 8.56 1fh3A14 CYS 16 HA -0.95 0.05 0.30 -0.75 4.58 3.23 1fh3A14 CYS 16 HB2 -0.15 0.07 -0.22 -0.04 2.97 2.62 1fh3A14 CYS 16 HB3 -0.09 0.08 -0.19 -0.04 2.97 2.72 1fh3A14 PHE 17 H -0.04 0.37 0.27 -0.55 8.34 8.39 1fh3A14 PHE 17 HA 0.05 0.23 0.76 -0.75 4.62 4.90 1fh3A14 PHE 17 HB2 0.03 0.05 -0.03 -0.04 3.15 3.16 1fh3A14 PHE 17 HB3 0.03 0.09 0.01 -0.04 3.06 3.15 1fh3A14 PHE 17 HD2 0.03 0.01 -0.03 -0.04 7.28 7.25 1fh3A14 PHE 17 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.29 1fh3A14 PHE 17 HZ 0.01 0.05 -0.09 -0.04 7.32 7.25 1fh3A14 PRO 18 HA 0.12 0.10 0.60 -0.51 4.44 4.74 1fh3A14 PRO 18 HB2 0.07 0.05 0.23 -0.04 2.28 2.59 1fh3A14 PRO 18 HB3 0.08 0.05 0.16 -0.04 2.02 2.26 1fh3A14 PRO 18 HG2 0.10 0.03 0.09 -0.04 2.03 2.21 1fh3A14 PRO 18 HG3 0.08 0.07 0.10 -0.04 2.03 2.25 1fh3A14 PRO 18 HD2 0.22 0.10 0.20 -0.04 3.68 4.16 1fh3A14 PRO 18 HD3 0.13 0.16 0.11 -0.04 3.65 4.01 1fh3A14 GLY 19 H 0.17 0.59 -0.49 -0.55 8.43 8.16 1fh3A14 GLY 19 HA2 0.09 0.07 0.40 -0.51 4.01 4.06 1fh3A14 GLY 19 HA3 0.11 0.09 0.30 -0.51 4.01 4.00 1fh3A14 SER 20 H 0.10 0.26 0.11 -0.55 8.46 8.38 1fh3A14 SER 20 HA 0.10 0.07 0.39 -0.75 4.49 4.29 1fh3A14 SER 20 HB2 0.08 0.10 0.16 -0.04 3.95 4.24 1fh3A14 SER 20 HB3 0.09 0.05 0.09 -0.04 3.93 4.12 1fh3A14 SER 21 H 0.17 0.46 -0.53 -0.55 8.46 8.01 1fh3A14 SER 21 HA 0.06 0.13 0.10 -0.75 4.49 4.02 1fh3A14 SER 21 HB2 0.03 0.08 -0.02 -0.04 3.95 4.01 1fh3A14 SER 21 HB3 0.05 0.05 -0.01 -0.04 3.93 3.97 1fh3A14 GLY 22 H 0.19 0.15 0.10 -0.55 8.43 8.33 1fh3A14 GLY 22 HA2 0.04 0.17 0.53 -0.51 4.01 4.24 1fh3A14 GLY 22 HA3 0.10 0.09 0.31 -0.51 4.01 4.00 1fh3A14 CYS 23 H 0.05 0.02 -0.45 -0.55 8.50 7.57 1fh3A14 CYS 23 HA -0.11 0.09 0.29 -0.75 4.58 4.09 1fh3A14 CYS 23 HB2 -0.09 -0.01 0.02 -0.04 2.97 2.85 1fh3A14 CYS 23 HB3 0.00 0.02 -0.09 -0.04 2.97 2.86 1fh3A14 ASP 24 H 0.03 0.35 -0.39 -0.55 8.40 7.84 1fh3A14 ASP 24 HA 0.03 0.05 0.47 -0.75 4.63 4.43 1fh3A14 ASP 24 HB2 0.04 0.11 0.17 -0.04 2.71 2.98 1fh3A14 ASP 24 HB3 0.02 0.01 0.14 -0.04 2.70 2.84 1fh3A14 THR 25 H 0.01 0.20 -0.14 -0.55 8.28 7.80 1fh3A14 THR 25 HA 0.01 0.07 0.43 -0.75 4.39 4.15 1fh3A14 THR 25 HB 0.00 0.02 -0.03 -0.04 4.32 4.27 1fh3A14 THR 25 HG23 0.01 -0.00 0.05 -0.04 1.22 1.23 1fh3A14 LEU 26 H -0.04 0.32 -0.11 -0.55 8.37 7.99 1fh3A14 LEU 26 HA -0.01 0.05 0.26 -0.75 4.35 3.90 1fh3A14 LEU 26 HB2 -0.21 -0.04 0.06 -0.04 1.64 1.41 1fh3A14 LEU 26 HB3 -0.19 0.03 -0.04 -0.04 1.64 1.40 1fh3A14 LEU 26 HG -0.12 0.16 -0.01 -0.04 1.64 1.62 1fh3A14 LEU 26 HD13 -0.65 -0.03 -0.09 -0.04 0.93 0.11 1fh3A14 LEU 26 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.78 1fh3A14 CYS 27 H -0.01 0.71 -0.13 -0.55 8.50 8.52 1fh3A14 CYS 27 HA 0.03 0.01 0.38 -0.75 4.58 4.24 1fh3A14 CYS 27 HB2 0.01 0.02 0.05 -0.04 2.97 3.01 1fh3A14 CYS 27 HB3 0.02 0.10 -0.03 -0.04 2.97 3.01 1fh3A14 LYS 28 H 0.01 0.35 -0.26 -0.55 8.42 7.97 1fh3A14 LYS 28 HA 0.01 0.31 0.44 -0.75 4.32 4.33 1fh3A14 LYS 28 HB2 0.01 0.04 0.19 -0.04 1.87 2.07 1fh3A14 LYS 28 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1fh3A14 LYS 28 HG2 0.02 0.16 0.11 -0.04 1.46 1.71 1fh3A14 LYS 28 HG3 0.01 -0.12 0.03 -0.04 1.46 1.34 1fh3A14 LYS 28 HD2 0.01 -0.08 0.07 -0.04 1.69 1.65 1fh3A14 LYS 28 HD3 0.02 0.20 0.08 -0.04 1.68 1.94 1fh3A14 LYS 28 HE2 0.02 -0.12 0.05 -0.04 2.99 2.90 1fh3A14 LYS 28 HE3 0.02 0.02 0.12 -0.04 2.99 3.10 1fh3A14 GLU 29 H 0.02 0.57 -0.04 -0.55 8.60 8.60 1fh3A14 GLU 29 HA 0.01 0.04 0.33 -0.75 4.29 3.92 1fh3A14 GLU 29 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1fh3A14 GLU 29 HB3 0.02 -0.03 0.10 -0.04 1.99 2.03 1fh3A14 GLU 29 HG2 0.03 0.11 0.12 -0.04 2.34 2.56 1fh3A14 GLU 29 HG3 0.05 0.02 -0.17 -0.04 2.34 2.19 1fh3A14 LYS 30 H 0.03 0.33 -0.46 -0.55 8.42 7.77 1fh3A14 LYS 30 HA 0.02 0.09 0.75 -0.75 4.32 4.41 1fh3A14 LYS 30 HB2 0.04 0.06 0.05 -0.04 1.87 1.98 1fh3A14 LYS 30 HB3 0.01 -0.08 0.08 -0.04 1.79 1.76 1fh3A14 LYS 30 HG2 0.10 0.15 -0.00 -0.04 1.46 1.67 1fh3A14 LYS 30 HG3 0.15 -0.08 -0.04 -0.04 1.46 1.44 1fh3A14 LYS 30 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1fh3A14 LYS 30 HD3 0.03 0.07 -0.07 -0.04 1.68 1.68 1fh3A14 LYS 30 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.98 1fh3A14 LYS 30 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.94 1fh3A14 GLY 31 H 0.01 0.40 -0.29 -0.55 8.43 8.01 1fh3A14 GLY 31 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 1fh3A14 GLY 31 HA3 -0.00 0.01 0.57 -0.51 4.01 4.08 1fh3A14 GLY 32 H 0.00 0.65 0.18 -0.55 8.43 8.72 1fh3A14 GLY 32 HA2 -0.02 0.29 0.68 -0.51 4.01 4.46 1fh3A14 GLY 32 HA3 -0.01 -0.14 0.23 -0.51 4.01 3.57 1fh3A14 THR 33 H 0.02 0.56 0.29 -0.55 8.28 8.60 1fh3A14 THR 33 HA 0.02 0.11 0.34 -0.75 4.39 4.10 1fh3A14 THR 33 HB 0.03 -0.06 0.01 -0.04 4.32 4.26 1fh3A14 THR 33 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 1fh3A14 SER 34 H 0.06 0.50 0.29 -0.55 8.46 8.77 1fh3A14 SER 34 HA 0.05 0.12 0.16 -0.75 4.49 4.07 1fh3A14 SER 34 HB2 0.07 -0.07 -0.03 -0.04 3.95 3.88 1fh3A14 SER 34 HB3 0.07 -0.02 0.21 -0.04 3.93 4.15 1fh3A14 GLY 35 H 0.11 0.69 0.33 -0.55 8.43 9.02 1fh3A14 GLY 35 HA2 0.29 -0.01 0.37 -0.51 4.01 4.15 1fh3A14 GLY 35 HA3 0.09 0.28 0.19 -0.51 4.01 4.06 1fh3A14 HIS 36 H -0.03 0.60 0.40 -0.55 8.41 8.83 1fh3A14 HIS 36 HA 0.08 0.07 0.62 -0.75 4.63 4.64 1fh3A14 HIS 36 HB2 0.03 0.01 0.18 -0.04 3.26 3.44 1fh3A14 HIS 36 HB3 0.01 0.09 -0.08 -0.04 3.20 3.18 1fh3A14 HIS 36 HD2 -0.21 0.01 -0.19 -0.04 6.97 6.53 1fh3A14 HIS 36 HE1 -0.23 0.07 -0.14 -0.04 7.75 7.40 1fh3A14 CYS 37 H 0.28 0.43 0.29 -0.55 8.50 8.95 1fh3A14 CYS 37 HA 0.21 0.13 0.84 -0.75 4.58 5.00 1fh3A14 CYS 37 HB2 0.13 -0.03 -0.01 -0.04 2.97 3.02 1fh3A14 CYS 37 HB3 0.10 0.08 0.11 -0.04 2.97 3.22 1fh3A14 GLY 38 H 0.25 0.21 -0.03 -0.55 8.43 8.31 1fh3A14 GLY 38 HA2 0.16 0.02 0.39 -0.51 4.01 4.07 1fh3A14 GLY 38 HA3 0.21 0.15 0.75 -0.51 4.01 4.62 1fh3A14 PHE 39 H 0.17 0.77 0.38 -0.55 8.34 9.10 1fh3A14 PHE 39 HA 0.01 0.13 0.48 -0.75 4.62 4.48 1fh3A14 PHE 39 HB2 -0.49 0.09 -0.30 -0.04 3.15 2.41 1fh3A14 PHE 39 HB3 -0.25 -0.20 -0.09 -0.04 3.06 2.48 1fh3A14 PHE 39 HD2 -0.30 -0.04 -0.03 -0.04 7.28 6.86 1fh3A14 PHE 39 HE2 -0.10 -0.01 -0.04 -0.04 7.38 7.19 1fh3A14 PHE 39 HZ -0.04 -0.02 -0.02 -0.04 7.32 7.20 1fh3A14 LYS 40 H -0.66 0.74 0.32 -0.55 8.42 8.26 1fh3A14 LYS 40 HA -0.21 0.30 0.48 -0.75 4.32 4.13 1fh3A14 LYS 40 HB2 -0.11 -0.06 0.05 -0.04 1.87 1.71 1fh3A14 LYS 40 HB3 -0.13 0.05 0.12 -0.04 1.79 1.79 1fh3A14 LYS 40 HG2 -0.04 0.06 0.23 -0.04 1.46 1.67 1fh3A14 LYS 40 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.32 1fh3A14 LYS 40 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1fh3A14 LYS 40 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1fh3A14 LYS 40 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1fh3A14 LYS 40 HE3 0.00 0.01 0.04 -0.04 2.99 3.01 1fh3A14 VAL 41 H -0.28 0.83 0.33 -0.55 8.24 8.58 1fh3A14 VAL 41 HA -0.35 0.13 0.32 -0.75 4.13 3.47 1fh3A14 VAL 41 HB -0.20 0.05 -0.24 -0.04 2.12 1.68 1fh3A14 VAL 41 HG13 -0.39 0.04 0.06 -0.04 0.97 0.64 1fh3A14 VAL 41 HG23 -0.69 -0.02 -0.53 -0.04 0.95 -0.33 1fh3A14 GLY 42 H -0.16 0.23 0.03 -0.55 8.43 7.98 1fh3A14 GLY 42 HA2 -0.07 0.12 0.73 -0.51 4.01 4.28 1fh3A14 GLY 42 HA3 -0.10 0.07 0.41 -0.51 4.01 3.88 1fh3A14 HIS 43 H -0.02 0.33 -0.21 -0.55 8.41 7.97 1fh3A14 HIS 43 HA -0.05 0.10 0.42 -0.75 4.63 4.34 1fh3A14 HIS 43 HB2 -0.13 -0.17 -0.50 -0.04 3.26 2.43 1fh3A14 HIS 43 HB3 -0.13 0.03 -0.23 -0.04 3.20 2.83 1fh3A14 HIS 43 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.90 1fh3A14 HIS 43 HE1 0.01 0.11 -0.35 -0.04 7.75 7.48 1fh3A14 GLY 44 H -0.09 0.14 -0.25 -0.55 8.43 7.68 1fh3A14 GLY 44 HA2 -0.07 0.03 0.38 -0.51 4.01 3.84 1fh3A14 GLY 44 HA3 -0.16 0.16 0.65 -0.51 4.01 4.15 1fh3A14 LEU 45 H -0.20 0.96 0.25 -0.55 8.37 8.84 1fh3A14 LEU 45 HA -0.20 -0.03 0.21 -0.75 4.35 3.58 1fh3A14 LEU 45 HB2 -0.05 0.20 -0.14 -0.04 1.64 1.60 1fh3A14 LEU 45 HB3 -0.06 -0.01 -0.31 -0.04 1.64 1.22 1fh3A14 LEU 45 HG 0.10 -0.13 -0.02 -0.04 1.64 1.55 1fh3A14 LEU 45 HD13 0.06 0.06 -0.07 -0.04 0.93 0.94 1fh3A14 LEU 45 HD23 -0.03 0.04 -0.42 -0.04 0.89 0.44 1fh3A14 ALA 46 H 0.11 0.35 0.06 -0.55 8.40 8.38 1fh3A14 ALA 46 HA 0.03 0.26 0.47 -0.75 4.34 4.35 1fh3A14 ALA 46 HB3 0.12 0.06 -0.06 -0.04 1.41 1.50 1fh3A14 CYS 47 H 0.17 0.54 0.27 -0.55 8.50 8.93 1fh3A14 CYS 47 HA 0.15 0.09 0.99 -0.75 4.58 5.05 1fh3A14 CYS 47 HB2 0.00 -0.06 -0.11 -0.04 2.97 2.76 1fh3A14 CYS 47 HB3 0.11 0.08 0.03 -0.04 2.97 3.15 1fh3A14 TRP 48 H 0.07 0.76 0.48 -0.55 7.97 8.73 1fh3A14 TRP 48 HA -0.21 0.11 1.07 -0.75 4.62 4.83 1fh3A14 TRP 48 HB2 -0.89 0.00 -0.01 -0.04 3.23 2.29 1fh3A14 TRP 48 HB3 -0.97 -0.18 0.09 -0.04 3.23 2.14 1fh3A14 TRP 48 HD1 -0.14 -0.08 -0.27 -0.04 7.22 6.68 1fh3A14 TRP 48 HE1 -0.08 -0.05 -0.13 -0.04 10.20 9.90 1fh3A14 TRP 48 HE3 -1.63 -0.04 -0.15 -0.04 7.59 5.72 1fh3A14 TRP 48 HZ2 -0.11 -0.01 -0.09 -0.04 7.44 7.20 1fh3A14 TRP 48 HZ3 -0.70 -0.01 -0.12 -0.04 7.13 6.26 1fh3A14 TRP 48 HH2 -0.18 0.03 -0.11 -0.04 7.19 6.89 1fh3A14 CYS 49 H -1.12 0.72 0.41 -0.55 8.50 7.97 1fh3A14 CYS 49 HA -0.03 0.15 0.45 -0.75 4.58 4.40 1fh3A14 CYS 49 HB2 -0.20 -0.05 -0.05 -0.04 2.97 2.63 1fh3A14 CYS 49 HB3 -0.10 0.08 -0.04 -0.04 2.97 2.87 1fh3A14 ASN 50 H 0.02 0.47 0.36 -0.55 8.53 8.84 1fh3A14 ASN 50 HA -0.04 0.10 1.03 -0.75 4.76 5.09 1fh3A14 ASN 50 HB2 0.27 -0.00 0.04 -0.04 2.88 3.15 1fh3A14 ASN 50 HB3 0.11 0.02 -0.00 -0.04 2.79 2.87 1fh3A14 ASN 50 HD21 0.09 0.03 -0.01 -0.04 7.03 7.10 1fh3A14 ASN 50 HD22 0.14 0.01 0.01 -0.04 7.74 7.85 1fh3A14 ALA 51 H -0.02 0.19 0.21 -0.55 8.40 8.23 1fh3A14 ALA 51 HA -0.02 0.07 0.30 -0.75 4.34 3.94 1fh3A14 ALA 51 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1fh3A14 LEU 52 H -0.07 0.45 0.16 -0.55 8.37 8.35 1fh3A14 LEU 52 HA -0.04 0.42 0.73 -0.75 4.35 4.71 1fh3A14 LEU 52 HB2 -0.10 -0.10 -0.04 -0.04 1.64 1.36 1fh3A14 LEU 52 HB3 -0.06 0.10 -0.09 -0.04 1.64 1.55 1fh3A14 LEU 52 HG -0.10 -0.13 -0.31 -0.04 1.64 1.06 1fh3A14 LEU 52 HD13 -0.12 -0.02 -0.17 -0.04 0.93 0.58 1fh3A14 LEU 52 HD23 -0.03 0.07 -0.39 -0.04 0.89 0.49 1fh3A14 PRO 53 HA -0.02 0.14 0.56 -0.51 4.44 4.61 1fh3A14 PRO 53 HB2 -0.02 -0.12 0.03 -0.04 2.28 2.13 1fh3A14 PRO 53 HB3 -0.01 0.02 0.14 -0.04 2.02 2.13 1fh3A14 PRO 53 HG2 -0.01 0.03 0.11 -0.04 2.03 2.13 1fh3A14 PRO 53 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1fh3A14 PRO 53 HD2 -0.02 0.11 0.25 -0.04 3.68 3.97 1fh3A14 PRO 53 HD3 -0.02 0.54 0.38 -0.04 3.65 4.52 1fh3A14 ASP 54 H -0.02 0.19 0.11 -0.55 8.40 8.13 1fh3A14 ASP 54 HA -0.03 0.20 0.39 -0.75 4.63 4.43 1fh3A14 ASP 54 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 1fh3A14 ASP 54 HB3 -0.02 0.02 0.18 -0.04 2.70 2.83 1fh3A14 ASN 55 H -0.02 0.10 -0.64 -0.55 8.53 7.42 1fh3A14 ASN 55 HA -0.02 0.16 0.85 -0.75 4.76 4.99 1fh3A14 ASN 55 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.92 1fh3A14 ASN 55 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.70 1fh3A14 ASN 55 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1fh3A14 ASN 55 HD22 -0.01 0.07 -0.07 -0.04 7.74 7.69 1fh3A14 VAL 56 H -0.04 0.22 -0.08 -0.55 8.24 7.79 1fh3A14 VAL 56 HA -0.04 0.12 0.69 -0.75 4.13 4.15 1fh3A14 VAL 56 HB -0.05 0.03 -0.06 -0.04 2.12 2.00 1fh3A14 VAL 56 HG13 -0.05 -0.01 0.05 -0.04 0.97 0.92 1fh3A14 VAL 56 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.87 1fh3A14 GLY 57 H -0.07 0.55 0.20 -0.55 8.43 8.57 1fh3A14 GLY 57 HA2 -0.05 0.12 0.58 -0.51 4.01 4.15 1fh3A14 GLY 57 HA3 -0.06 0.10 0.18 -0.51 4.01 3.73 1fh3A14 ILE 58 H -0.05 0.54 0.19 -0.55 8.25 8.39 1fh3A14 ILE 58 HA -0.07 -0.25 0.70 -0.75 4.18 3.81 1fh3A14 ILE 58 HB -0.12 0.19 0.12 -0.04 1.89 2.03 1fh3A14 ILE 58 HG12 -0.07 -0.03 -0.25 -0.04 1.49 1.10 1fh3A14 ILE 58 HG13 -0.06 0.13 -0.37 -0.04 1.21 0.87 1fh3A14 ILE 58 HG23 -0.15 -0.02 -0.36 -0.04 0.93 0.36 1fh3A14 ILE 58 HD13 -0.14 -0.03 -0.18 -0.04 0.88 0.50 1fh3A14 ILE 59 H -0.02 0.43 0.13 -0.55 8.25 8.24 1fh3A14 ILE 59 HA 0.05 0.12 0.55 -0.75 4.18 4.14 1fh3A14 ILE 59 HB 0.08 -0.02 0.10 -0.04 1.89 2.01 1fh3A14 ILE 59 HG12 0.09 0.18 -0.02 -0.04 1.49 1.69 1fh3A14 ILE 59 HG13 0.20 -0.06 -0.06 -0.04 1.21 1.25 1fh3A14 ILE 59 HG23 0.14 0.02 -0.31 -0.04 0.93 0.73 1fh3A14 ILE 59 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 1fh3A14 VAL 60 H 0.04 0.18 0.41 -0.55 8.24 8.32 1fh3A14 VAL 60 HA 0.02 0.13 0.73 -0.75 4.13 4.26 1fh3A14 VAL 60 HB 0.05 -0.04 0.26 -0.04 2.12 2.34 1fh3A14 VAL 60 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.93 1fh3A14 VAL 60 HG23 0.02 0.06 0.13 -0.04 0.95 1.12 1fh3A14 GLU 61 H 0.06 0.69 0.40 -0.55 8.60 9.19 1fh3A14 GLU 61 HA 0.04 0.14 0.29 -0.75 4.29 4.01 1fh3A14 GLU 61 HB2 0.02 0.18 -0.04 -0.04 2.09 2.20 1fh3A14 GLU 61 HB3 0.01 -0.09 -0.04 -0.04 1.99 1.83 1fh3A14 GLU 61 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 1fh3A14 GLU 61 HG3 -0.03 -0.07 -0.06 -0.04 2.34 2.15 1fh3A14 GLY 62 H -0.01 0.22 0.01 -0.55 8.43 8.09 1fh3A14 GLY 62 HA2 0.07 0.21 0.70 -0.51 4.01 4.48 1fh3A14 GLY 62 HA3 -0.11 -0.01 0.31 -0.51 4.01 3.69 1fh3A14 GLU 63 H -0.02 0.15 -0.71 -0.55 8.60 7.48 1fh3A14 GLU 63 HA -0.12 0.10 0.37 -0.75 4.29 3.88 1fh3A14 GLU 63 HB2 -0.03 -0.07 -0.02 -0.04 2.09 1.93 1fh3A14 GLU 63 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 1fh3A14 GLU 63 HG2 -0.03 -0.00 -0.06 -0.04 2.34 2.20 1fh3A14 GLU 63 HG3 -0.04 0.03 -0.20 -0.04 2.34 2.09 1fh3A14 LYS 64 H 0.10 0.31 0.07 -0.55 8.42 8.35 1fh3A14 LYS 64 HA 0.13 0.19 0.73 -0.75 4.32 4.62 1fh3A14 LYS 64 HB2 -0.03 -0.01 -0.35 -0.04 1.87 1.44 1fh3A14 LYS 64 HB3 -0.05 -0.03 -0.16 -0.04 1.79 1.50 1fh3A14 LYS 64 HG2 -0.09 -0.04 -0.05 -0.04 1.46 1.24 1fh3A14 LYS 64 HG3 -0.01 0.12 -0.01 -0.04 1.46 1.52 1fh3A14 LYS 64 HD2 0.05 0.00 0.15 -0.04 1.69 1.85 1fh3A14 LYS 64 HD3 -0.00 0.06 0.07 -0.04 1.68 1.77 1fh3A14 LYS 64 HE2 -0.00 0.02 0.06 -0.04 2.99 3.02 1fh3A14 LYS 64 HE3 0.01 -0.01 0.05 -0.04 2.99 2.99 1fh3A14 CYS 65 H 0.12 0.48 0.22 -0.55 8.50 8.78 1fh3A14 CYS 65 HA 0.14 0.35 0.85 -0.75 4.58 5.17 1fh3A14 CYS 65 HB2 -0.14 -0.04 0.02 -0.04 2.97 2.77 1fh3A14 CYS 65 HB3 0.02 -0.02 0.09 -0.04 2.97 3.02 1fh3A14 HIS 66 H 0.10 0.70 0.37 -0.55 8.41 9.03 1fh3A14 HIS 66 HA -0.01 0.10 0.53 -0.75 4.63 4.50 1fh3A14 HIS 66 HB2 -0.00 0.03 0.09 -0.04 3.26 3.33 1fh3A14 HIS 66 HB3 0.00 0.06 -0.00 -0.04 3.20 3.22 1fh3A14 HIS 66 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 1fh3A14 HIS 66 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 1fh3A14 SER 67 H 0.02 0.87 0.06 -0.55 8.46 8.86 1fh3A14 SER 67 HA -0.13 0.10 0.27 -0.75 4.49 3.97 1fh3A14 SER 67 HB2 -0.04 -0.04 -0.02 -0.04 3.95 3.81 1fh3A14 SER 67 HB3 -0.07 0.04 -0.00 -0.04 3.93 3.86