============================================================================= 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 -0.824 -3.267 6.798 -99.200 -91.000 TYR 14 0.840 -0.745 -1.317 -5.858 -99.200 -91.000 HIS 15 0.900 -5.432 -7.186 -4.010 -99.200 -91.000 PHE 17 1.000 1.985 -9.732 -7.638 -99.200 -91.000 HIS 36 0.900 8.541 -4.117 6.630 -99.200 -91.000 PHE 39 1.000 -5.578 -10.358 4.425 -99.200 -91.000 HIS 43 0.900 -10.227 -1.196 2.625 -99.200 -91.000 TRP 48 1.040 4.841 -1.567 6.076 -99.200 -91.000 TRP6 48 1.020 3.418 -0.867 7.830 -99.200 -91.000 HIS 66 0.900 -13.951 4.470 -4.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A42 VAL 1 HA -0.02 -0.03 0.26 -0.75 4.13 3.59 1fh3A42 VAL 1 HB -0.02 -0.01 -0.03 -0.04 2.12 2.02 1fh3A42 VAL 1 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1fh3A42 VAL 1 HG23 -0.01 -0.03 -0.08 -0.04 0.95 0.79 1fh3A42 ARG 2 H -0.05 0.62 0.26 -0.55 8.46 8.74 1fh3A42 ARG 2 HA -0.04 0.13 0.53 -0.75 4.34 4.21 1fh3A42 ARG 2 HB2 -0.07 -0.04 0.18 -0.04 1.90 1.93 1fh3A42 ARG 2 HB3 -0.05 0.04 -0.04 -0.04 1.80 1.71 1fh3A42 ARG 2 HG2 -0.13 -0.06 -0.41 -0.04 1.67 1.03 1fh3A42 ARG 2 HG3 -0.08 -0.02 -0.13 -0.04 1.67 1.40 1fh3A42 ARG 2 HD2 -0.05 -0.08 -0.29 -0.04 3.22 2.75 1fh3A42 ARG 2 HD3 -0.07 0.09 -0.31 -0.04 3.22 2.89 1fh3A42 ASP 3 H -0.12 0.54 0.28 -0.55 8.40 8.55 1fh3A42 ASP 3 HA -0.27 0.11 0.78 -0.75 4.63 4.50 1fh3A42 ASP 3 HB2 -0.03 -0.00 0.06 -0.04 2.71 2.69 1fh3A42 ASP 3 HB3 -0.09 0.06 0.17 -0.04 2.70 2.81 1fh3A42 GLY 4 H -1.02 0.69 0.32 -0.55 8.43 7.87 1fh3A42 GLY 4 HA2 -0.66 0.08 0.40 -0.51 4.01 3.33 1fh3A42 GLY 4 HA3 -0.39 0.10 0.25 -0.51 4.01 3.47 1fh3A42 TYR 5 H -0.05 0.20 0.18 -0.55 8.29 8.07 1fh3A42 TYR 5 HA -0.00 0.08 0.95 -0.75 4.56 4.83 1fh3A42 TYR 5 HB2 -0.02 -0.02 0.17 -0.04 3.06 3.15 1fh3A42 TYR 5 HB3 0.02 0.05 -0.00 -0.04 2.98 3.00 1fh3A42 TYR 5 HD2 0.20 0.03 -0.15 -0.04 7.15 7.18 1fh3A42 TYR 5 HE2 0.18 -0.08 -0.25 -0.04 6.85 6.66 1fh3A42 ILE 6 H 0.09 0.64 0.13 -0.55 8.25 8.56 1fh3A42 ILE 6 HA -0.04 0.12 0.60 -0.75 4.18 4.10 1fh3A42 ILE 6 HB -0.05 -0.03 -0.17 -0.04 1.89 1.60 1fh3A42 ILE 6 HG12 0.10 0.23 -0.17 -0.04 1.49 1.61 1fh3A42 ILE 6 HG13 -0.01 0.16 -0.12 -0.04 1.21 1.20 1fh3A42 ILE 6 HG23 0.13 -0.04 -0.23 -0.04 0.93 0.75 1fh3A42 ILE 6 HD13 0.07 -0.02 -0.15 -0.04 0.88 0.74 1fh3A42 ALA 7 H -0.03 0.32 0.17 -0.55 8.40 8.31 1fh3A42 ALA 7 HA -0.06 -0.13 0.29 -0.75 4.34 3.68 1fh3A42 ALA 7 HB3 -0.07 0.01 -0.26 -0.04 1.41 1.05 1fh3A42 GLN 8 H -0.16 0.75 -0.01 -0.55 8.47 8.50 1fh3A42 GLN 8 HA -0.29 0.12 0.33 -0.75 4.36 3.76 1fh3A42 GLN 8 HB2 -0.25 0.06 -0.24 -0.04 2.15 1.68 1fh3A42 GLN 8 HB3 -0.34 0.01 0.06 -0.04 2.02 1.70 1fh3A42 GLN 8 HG2 -1.80 0.02 -0.10 -0.04 2.40 0.48 1fh3A42 GLN 8 HG3 -0.56 -0.04 -0.65 -0.04 2.39 1.10 1fh3A42 GLN 8 HE21 -0.12 0.55 0.14 -0.04 6.97 7.50 1fh3A42 GLN 8 HE22 0.01 -0.09 -0.05 -0.04 7.69 7.51 1fh3A42 PRO 9 HA -0.11 0.24 0.50 -0.51 4.44 4.56 1fh3A42 PRO 9 HB2 -0.08 -0.04 0.00 -0.04 2.28 2.12 1fh3A42 PRO 9 HB3 -0.07 0.06 0.12 -0.04 2.02 2.08 1fh3A42 PRO 9 HG2 -0.05 0.03 0.06 -0.04 2.03 2.03 1fh3A42 PRO 9 HG3 -0.06 0.09 0.04 -0.04 2.03 2.06 1fh3A42 PRO 9 HD2 -0.12 0.08 0.18 -0.04 3.68 3.77 1fh3A42 PRO 9 HD3 -0.10 0.16 0.04 -0.04 3.65 3.70 1fh3A42 GLU 10 H -0.28 0.62 0.30 -0.55 8.60 8.69 1fh3A42 GLU 10 HA -0.15 -0.02 0.40 -0.75 4.29 3.77 1fh3A42 GLU 10 HB2 -1.03 0.16 0.19 -0.04 2.09 1.38 1fh3A42 GLU 10 HB3 -0.39 -0.02 0.01 -0.04 1.99 1.56 1fh3A42 GLU 10 HG2 -0.16 -0.04 -0.07 -0.04 2.34 2.03 1fh3A42 GLU 10 HG3 -0.05 -0.01 -0.04 -0.04 2.34 2.19 1fh3A42 ASN 11 H -0.26 0.92 0.40 -0.55 8.53 9.04 1fh3A42 ASN 11 HA -0.07 0.16 0.40 -0.75 4.76 4.49 1fh3A42 ASN 11 HB2 -0.03 0.02 0.14 -0.04 2.88 2.97 1fh3A42 ASN 11 HB3 -0.02 -0.02 0.12 -0.04 2.79 2.83 1fh3A42 ASN 11 HD21 0.16 0.32 0.03 -0.04 7.03 7.50 1fh3A42 ASN 11 HD22 0.17 0.59 -0.12 -0.04 7.74 8.35 1fh3A42 CYS 12 H -0.01 0.31 0.19 -0.55 8.50 8.45 1fh3A42 CYS 12 HA 0.03 -0.00 0.50 -0.75 4.58 4.35 1fh3A42 CYS 12 HB2 -0.12 0.05 -0.70 -0.04 2.97 2.16 1fh3A42 CYS 12 HB3 -0.12 0.23 -0.05 -0.04 2.97 2.99 1fh3A42 VAL 13 H -0.05 0.62 0.29 -0.55 8.24 8.54 1fh3A42 VAL 13 HA -0.07 0.07 0.43 -0.75 4.13 3.81 1fh3A42 VAL 13 HB -0.21 0.14 0.13 -0.04 2.12 2.14 1fh3A42 VAL 13 HG13 -0.19 -0.04 -0.06 -0.04 0.97 0.63 1fh3A42 VAL 13 HG23 -0.19 -0.02 -0.07 -0.04 0.95 0.63 1fh3A42 TYR 14 H 0.03 0.26 0.26 -0.55 8.29 8.28 1fh3A42 TYR 14 HA -0.03 0.15 0.74 -0.75 4.56 4.67 1fh3A42 TYR 14 HB2 -0.01 0.16 0.06 -0.04 3.06 3.23 1fh3A42 TYR 14 HB3 0.01 0.04 0.19 -0.04 2.98 3.17 1fh3A42 TYR 14 HD2 0.04 0.01 -0.02 -0.04 7.15 7.15 1fh3A42 TYR 14 HE2 0.05 -0.02 -0.02 -0.04 6.85 6.82 1fh3A42 HIS 15 H 0.23 0.56 0.21 -0.55 8.41 8.86 1fh3A42 HIS 15 HA -0.01 0.15 -0.06 -0.75 4.63 3.96 1fh3A42 HIS 15 HB2 -0.09 -0.04 -0.06 -0.04 3.26 3.04 1fh3A42 HIS 15 HB3 -0.17 -0.02 0.11 -0.04 3.20 3.09 1fh3A42 HIS 15 HD2 -0.05 -0.11 0.07 -0.04 6.97 6.84 1fh3A42 HIS 15 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.60 1fh3A42 CYS 16 H -0.04 0.56 0.22 -0.55 8.50 8.68 1fh3A42 CYS 16 HA 0.02 0.12 0.73 -0.75 4.58 4.70 1fh3A42 CYS 16 HB2 0.09 0.27 0.00 -0.04 2.97 3.28 1fh3A42 CYS 16 HB3 0.07 -0.00 -0.02 -0.04 2.97 2.97 1fh3A42 PHE 17 H 0.24 0.23 0.10 -0.55 8.34 8.36 1fh3A42 PHE 17 HA 0.05 0.29 0.76 -0.75 4.62 4.97 1fh3A42 PHE 17 HB2 0.02 -0.25 0.16 -0.04 3.15 3.04 1fh3A42 PHE 17 HB3 0.02 0.11 0.04 -0.04 3.06 3.18 1fh3A42 PHE 17 HD2 0.00 -0.07 -0.09 -0.04 7.28 7.08 1fh3A42 PHE 17 HE2 -0.02 0.08 -0.10 -0.04 7.38 7.30 1fh3A42 PHE 17 HZ 0.01 0.06 -0.08 -0.04 7.32 7.26 1fh3A42 PRO 18 HA 0.10 0.03 0.36 -0.51 4.44 4.42 1fh3A42 PRO 18 HB2 0.07 0.07 0.17 -0.04 2.28 2.55 1fh3A42 PRO 18 HB3 0.07 0.06 0.14 -0.04 2.02 2.26 1fh3A42 PRO 18 HG2 0.08 0.09 0.03 -0.04 2.03 2.19 1fh3A42 PRO 18 HG3 0.09 0.03 -0.05 -0.04 2.03 2.06 1fh3A42 PRO 18 HD2 0.08 0.16 0.13 -0.04 3.68 4.01 1fh3A42 PRO 18 HD3 0.05 0.25 -0.23 -0.04 3.65 3.67 1fh3A42 GLY 19 H 0.13 0.58 -0.20 -0.55 8.43 8.40 1fh3A42 GLY 19 HA2 0.05 0.25 0.67 -0.51 4.01 4.47 1fh3A42 GLY 19 HA3 0.06 0.03 0.32 -0.51 4.01 3.91 1fh3A42 SER 20 H 0.09 0.16 0.16 -0.55 8.46 8.32 1fh3A42 SER 20 HA 0.07 0.02 0.42 -0.75 4.49 4.25 1fh3A42 SER 20 HB2 0.02 0.17 0.06 -0.04 3.95 4.16 1fh3A42 SER 20 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 1fh3A42 SER 21 H 0.02 0.81 0.14 -0.55 8.46 8.88 1fh3A42 SER 21 HA -0.00 0.07 0.29 -0.75 4.49 4.10 1fh3A42 SER 21 HB2 -0.04 -0.03 0.06 -0.04 3.95 3.90 1fh3A42 SER 21 HB3 -0.03 0.04 0.06 -0.04 3.93 3.95 1fh3A42 GLY 22 H 0.02 0.10 -0.18 -0.55 8.43 7.83 1fh3A42 GLY 22 HA2 -0.14 0.15 0.41 -0.51 4.01 3.93 1fh3A42 GLY 22 HA3 -0.16 0.04 0.30 -0.51 4.01 3.68 1fh3A42 CYS 23 H 0.13 0.20 -0.12 -0.55 8.50 8.17 1fh3A42 CYS 23 HA 0.04 0.15 0.65 -0.75 4.58 4.66 1fh3A42 CYS 23 HB2 0.11 -0.09 0.26 -0.04 2.97 3.21 1fh3A42 CYS 23 HB3 0.11 0.07 0.26 -0.04 2.97 3.37 1fh3A42 ASP 24 H 0.05 0.63 0.08 -0.55 8.40 8.60 1fh3A42 ASP 24 HA 0.03 0.05 0.34 -0.75 4.63 4.30 1fh3A42 ASP 24 HB2 0.02 -0.02 -0.04 -0.04 2.71 2.63 1fh3A42 ASP 24 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 1fh3A42 THR 25 H -0.01 0.62 -0.17 -0.55 8.28 8.18 1fh3A42 THR 25 HA -0.02 0.03 0.38 -0.75 4.39 4.03 1fh3A42 THR 25 HB -0.05 0.07 0.14 -0.04 4.32 4.44 1fh3A42 THR 25 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1fh3A42 LEU 26 H -0.05 0.37 -0.19 -0.55 8.37 7.96 1fh3A42 LEU 26 HA -0.05 0.02 0.42 -0.75 4.35 3.99 1fh3A42 LEU 26 HB2 -0.22 0.07 0.23 -0.04 1.64 1.67 1fh3A42 LEU 26 HB3 -0.35 -0.01 0.04 -0.04 1.64 1.28 1fh3A42 LEU 26 HG -0.11 0.09 0.14 -0.04 1.64 1.73 1fh3A42 LEU 26 HD13 -0.62 -0.03 0.02 -0.04 0.93 0.26 1fh3A42 LEU 26 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 1fh3A42 CYS 27 H -0.02 0.72 -0.01 -0.55 8.50 8.64 1fh3A42 CYS 27 HA 0.02 -0.01 0.41 -0.75 4.58 4.25 1fh3A42 CYS 27 HB2 0.04 -0.00 0.10 -0.04 2.97 3.06 1fh3A42 CYS 27 HB3 0.02 0.08 0.14 -0.04 2.97 3.17 1fh3A42 LYS 28 H 0.00 0.64 -0.10 -0.55 8.42 8.41 1fh3A42 LYS 28 HA 0.00 0.24 0.43 -0.75 4.32 4.24 1fh3A42 LYS 28 HB2 -0.00 0.04 0.17 -0.04 1.87 2.03 1fh3A42 LYS 28 HB3 -0.00 -0.06 0.01 -0.04 1.79 1.70 1fh3A42 LYS 28 HG2 0.00 0.11 0.03 -0.04 1.46 1.55 1fh3A42 LYS 28 HG3 -0.00 -0.12 -0.04 -0.04 1.46 1.25 1fh3A42 LYS 28 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.61 1fh3A42 LYS 28 HD3 0.00 0.23 0.04 -0.04 1.68 1.92 1fh3A42 LYS 28 HE2 0.00 -0.08 -0.12 -0.04 2.99 2.75 1fh3A42 LYS 28 HE3 -0.00 -0.08 -0.04 -0.04 2.99 2.82 1fh3A42 GLU 29 H 0.00 0.52 -0.03 -0.55 8.60 8.55 1fh3A42 GLU 29 HA 0.01 0.04 0.42 -0.75 4.29 4.00 1fh3A42 GLU 29 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 1fh3A42 GLU 29 HB3 0.00 -0.05 0.11 -0.04 1.99 2.01 1fh3A42 GLU 29 HG2 0.00 0.14 0.25 -0.04 2.34 2.68 1fh3A42 GLU 29 HG3 0.03 0.02 -0.06 -0.04 2.34 2.29 1fh3A42 LYS 30 H 0.02 0.47 -0.17 -0.55 8.42 8.19 1fh3A42 LYS 30 HA 0.03 0.03 0.64 -0.75 4.32 4.27 1fh3A42 LYS 30 HB2 0.05 0.03 0.08 -0.04 1.87 1.98 1fh3A42 LYS 30 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.72 1fh3A42 LYS 30 HG2 0.10 0.12 0.06 -0.04 1.46 1.70 1fh3A42 LYS 30 HG3 0.18 -0.05 -0.04 -0.04 1.46 1.51 1fh3A42 LYS 30 HD2 0.06 -0.02 0.01 -0.04 1.69 1.69 1fh3A42 LYS 30 HD3 0.07 0.02 -0.04 -0.04 1.68 1.69 1fh3A42 LYS 30 HE2 0.20 -0.00 -0.01 -0.04 2.99 3.14 1fh3A42 LYS 30 HE3 0.09 -0.04 -0.01 -0.04 2.99 2.99 1fh3A42 GLY 31 H 0.01 0.48 -0.02 -0.55 8.43 8.35 1fh3A42 GLY 31 HA2 0.00 0.16 0.19 -0.51 4.01 3.86 1fh3A42 GLY 31 HA3 -0.00 0.06 0.65 -0.51 4.01 4.21 1fh3A42 GLY 32 H 0.00 0.62 0.27 -0.55 8.43 8.78 1fh3A42 GLY 32 HA2 -0.02 0.40 0.79 -0.51 4.01 4.68 1fh3A42 GLY 32 HA3 -0.01 -0.14 0.31 -0.51 4.01 3.66 1fh3A42 THR 33 H 0.01 0.47 0.30 -0.55 8.28 8.51 1fh3A42 THR 33 HA 0.01 0.10 0.48 -0.75 4.39 4.22 1fh3A42 THR 33 HB 0.01 -0.08 0.13 -0.04 4.32 4.34 1fh3A42 THR 33 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 1fh3A42 SER 34 H 0.03 0.63 0.09 -0.55 8.46 8.66 1fh3A42 SER 34 HA 0.01 0.07 0.24 -0.75 4.49 4.06 1fh3A42 SER 34 HB2 0.09 -0.08 -0.05 -0.04 3.95 3.86 1fh3A42 SER 34 HB3 0.01 -0.01 0.13 -0.04 3.93 4.03 1fh3A42 GLY 35 H -0.02 0.60 0.30 -0.55 8.43 8.76 1fh3A42 GLY 35 HA2 0.36 -0.05 0.38 -0.51 4.01 4.20 1fh3A42 GLY 35 HA3 0.13 0.12 0.36 -0.51 4.01 4.10 1fh3A42 HIS 36 H 0.37 0.88 0.38 -0.55 8.41 9.49 1fh3A42 HIS 36 HA 0.05 0.09 0.54 -0.75 4.63 4.56 1fh3A42 HIS 36 HB2 -0.30 -0.03 -0.17 -0.04 3.26 2.71 1fh3A42 HIS 36 HB3 -0.16 0.04 0.12 -0.04 3.20 3.16 1fh3A42 HIS 36 HD2 -0.15 -0.01 0.03 -0.04 6.97 6.80 1fh3A42 HIS 36 HE1 0.05 -0.01 -0.12 -0.04 7.75 7.63 1fh3A42 CYS 37 H 0.14 0.68 0.32 -0.55 8.50 9.09 1fh3A42 CYS 37 HA 0.21 0.11 0.86 -0.75 4.58 5.01 1fh3A42 CYS 37 HB2 0.12 -0.03 0.01 -0.04 2.97 3.02 1fh3A42 CYS 37 HB3 0.10 0.00 0.07 -0.04 2.97 3.11 1fh3A42 GLY 38 H 0.23 0.65 0.26 -0.55 8.43 9.02 1fh3A42 GLY 38 HA2 0.18 0.07 0.36 -0.51 4.01 4.11 1fh3A42 GLY 38 HA3 0.28 0.11 0.27 -0.51 4.01 4.15 1fh3A42 PHE 39 H 0.32 0.37 0.20 -0.55 8.34 8.68 1fh3A42 PHE 39 HA 0.00 0.09 0.96 -0.75 4.62 4.91 1fh3A42 PHE 39 HB2 0.03 -0.02 -0.01 -0.04 3.15 3.12 1fh3A42 PHE 39 HB3 0.00 0.06 -0.02 -0.04 3.06 3.06 1fh3A42 PHE 39 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.15 1fh3A42 PHE 39 HE2 0.01 0.02 -0.05 -0.04 7.38 7.31 1fh3A42 PHE 39 HZ 0.02 0.07 -0.03 -0.04 7.32 7.33 1fh3A42 LYS 40 H -0.53 0.64 0.33 -0.55 8.42 8.31 1fh3A42 LYS 40 HA -0.84 0.14 0.80 -0.75 4.32 3.67 1fh3A42 LYS 40 HB2 -0.93 -0.08 0.02 -0.04 1.87 0.85 1fh3A42 LYS 40 HB3 -0.46 0.08 0.14 -0.04 1.79 1.51 1fh3A42 LYS 40 HG2 -0.52 -0.02 0.09 -0.04 1.46 0.97 1fh3A42 LYS 40 HG3 -0.42 -0.03 0.03 -0.04 1.46 1.01 1fh3A42 LYS 40 HD2 -0.35 -0.02 -0.04 -0.04 1.69 1.24 1fh3A42 LYS 40 HD3 -0.21 -0.01 -0.35 -0.04 1.68 1.06 1fh3A42 LYS 40 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.79 1fh3A42 LYS 40 HE3 -0.17 0.06 -0.04 -0.04 2.99 2.79 1fh3A42 VAL 41 H -0.20 0.08 0.14 -0.55 8.24 7.71 1fh3A42 VAL 41 HA 0.27 0.02 0.19 -0.75 4.13 3.85 1fh3A42 VAL 41 HB 0.05 0.18 0.28 -0.04 2.12 2.59 1fh3A42 VAL 41 HG13 0.12 -0.05 0.05 -0.04 0.97 1.05 1fh3A42 VAL 41 HG23 0.17 0.01 -0.29 -0.04 0.95 0.80 1fh3A42 GLY 42 H 0.06 0.17 -0.01 -0.55 8.43 8.10 1fh3A42 GLY 42 HA2 0.05 0.04 0.35 -0.51 4.01 3.93 1fh3A42 GLY 42 HA3 -0.01 0.12 0.30 -0.51 4.01 3.91 1fh3A42 HIS 43 H -0.04 0.63 0.19 -0.55 8.41 8.66 1fh3A42 HIS 43 HA -0.05 0.14 0.76 -0.75 4.63 4.72 1fh3A42 HIS 43 HB2 -0.17 -0.01 0.06 -0.04 3.26 3.10 1fh3A42 HIS 43 HB3 -0.11 -0.01 -0.08 -0.04 3.20 2.95 1fh3A42 HIS 43 HD2 -0.10 -0.09 -0.53 -0.04 6.97 6.21 1fh3A42 HIS 43 HE1 -0.03 -0.09 -0.10 -0.04 7.75 7.48 1fh3A42 GLY 44 H -0.26 0.29 0.04 -0.55 8.43 7.96 1fh3A42 GLY 44 HA2 -0.43 -0.01 0.22 -0.51 4.01 3.28 1fh3A42 GLY 44 HA3 -0.28 0.14 0.51 -0.51 4.01 3.87 1fh3A42 LEU 45 H -0.47 0.21 0.19 -0.55 8.37 7.75 1fh3A42 LEU 45 HA -0.69 -0.01 0.65 -0.75 4.35 3.55 1fh3A42 LEU 45 HB2 0.10 -0.02 0.15 -0.04 1.64 1.83 1fh3A42 LEU 45 HB3 -0.01 0.04 0.16 -0.04 1.64 1.80 1fh3A42 LEU 45 HG 0.01 0.05 -0.04 -0.04 1.64 1.63 1fh3A42 LEU 45 HD13 0.22 0.01 0.01 -0.04 0.93 1.12 1fh3A42 LEU 45 HD23 0.12 0.02 0.06 -0.04 0.89 1.05 1fh3A42 ALA 46 H -0.05 0.56 0.36 -0.55 8.40 8.72 1fh3A42 ALA 46 HA -0.11 0.21 0.51 -0.75 4.34 4.20 1fh3A42 ALA 46 HB3 -0.04 0.02 -0.11 -0.04 1.41 1.24 1fh3A42 CYS 47 H 0.16 0.49 0.31 -0.55 8.50 8.91 1fh3A42 CYS 47 HA 0.18 0.07 0.97 -0.75 4.58 5.04 1fh3A42 CYS 47 HB2 0.07 0.13 0.10 -0.04 2.97 3.22 1fh3A42 CYS 47 HB3 0.14 0.07 0.14 -0.04 2.97 3.28 1fh3A42 TRP 48 H 0.27 0.56 0.39 -0.55 7.97 8.64 1fh3A42 TRP 48 HA 0.01 0.10 1.04 -0.75 4.62 5.02 1fh3A42 TRP 48 HB2 -0.25 -0.01 -0.23 -0.04 3.23 2.70 1fh3A42 TRP 48 HB3 0.01 -0.12 -0.36 -0.04 3.23 2.71 1fh3A42 TRP 48 HD1 0.20 -0.18 -0.53 -0.04 7.22 6.67 1fh3A42 TRP 48 HE1 -0.01 -0.03 -0.33 -0.04 10.20 9.79 1fh3A42 TRP 48 HE3 -1.72 -0.05 -0.22 -0.04 7.59 5.56 1fh3A42 TRP 48 HZ2 -0.15 -0.01 -0.11 -0.04 7.44 7.13 1fh3A42 TRP 48 HZ3 -0.47 0.01 -0.14 -0.04 7.13 6.50 1fh3A42 TRP 48 HH2 -0.15 0.03 -0.13 -0.04 7.19 6.89 1fh3A42 CYS 49 H -0.96 0.77 0.37 -0.55 8.50 8.14 1fh3A42 CYS 49 HA 0.02 0.15 0.97 -0.75 4.58 4.96 1fh3A42 CYS 49 HB2 -0.20 -0.03 -0.08 -0.04 2.97 2.62 1fh3A42 CYS 49 HB3 -0.09 0.10 -0.07 -0.04 2.97 2.87 1fh3A42 ASN 50 H 0.03 0.75 0.25 -0.55 8.53 9.03 1fh3A42 ASN 50 HA -0.06 0.05 0.93 -0.75 4.76 4.92 1fh3A42 ASN 50 HB2 0.16 -0.04 -0.06 -0.04 2.88 2.90 1fh3A42 ASN 50 HB3 0.10 0.05 -0.10 -0.04 2.79 2.80 1fh3A42 ASN 50 HD21 0.15 0.03 -0.04 -0.04 7.03 7.13 1fh3A42 ASN 50 HD22 0.26 -0.01 -0.06 -0.04 7.74 7.89 1fh3A42 ALA 51 H -0.04 0.20 0.20 -0.55 8.40 8.22 1fh3A42 ALA 51 HA -0.03 0.13 0.38 -0.75 4.34 4.07 1fh3A42 ALA 51 HB3 0.00 -0.01 0.11 -0.04 1.41 1.48 1fh3A42 LEU 52 H -0.07 0.52 0.18 -0.55 8.37 8.45 1fh3A42 LEU 52 HA -0.04 0.40 0.84 -0.75 4.35 4.80 1fh3A42 LEU 52 HB2 -0.09 -0.12 -0.13 -0.04 1.64 1.25 1fh3A42 LEU 52 HB3 -0.05 0.22 -0.09 -0.04 1.64 1.67 1fh3A42 LEU 52 HG -0.11 -0.17 -0.33 -0.04 1.64 0.99 1fh3A42 LEU 52 HD13 -0.11 -0.00 -0.26 -0.04 0.93 0.52 1fh3A42 LEU 52 HD23 -0.03 0.06 -0.35 -0.04 0.89 0.53 1fh3A42 PRO 53 HA -0.02 0.14 0.72 -0.51 4.44 4.77 1fh3A42 PRO 53 HB2 -0.01 -0.10 0.02 -0.04 2.28 2.15 1fh3A42 PRO 53 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1fh3A42 PRO 53 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1fh3A42 PRO 53 HG3 -0.01 0.08 0.11 -0.04 2.03 2.17 1fh3A42 PRO 53 HD2 -0.02 0.07 0.19 -0.04 3.68 3.88 1fh3A42 PRO 53 HD3 -0.02 0.45 0.28 -0.04 3.65 4.32 1fh3A42 ASP 54 H -0.02 0.17 0.11 -0.55 8.40 8.11 1fh3A42 ASP 54 HA -0.03 0.11 0.06 -0.75 4.63 4.02 1fh3A42 ASP 54 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.65 1fh3A42 ASP 54 HB3 -0.02 0.01 -0.04 -0.04 2.70 2.61 1fh3A42 ASN 55 H -0.02 0.07 -0.22 -0.55 8.53 7.82 1fh3A42 ASN 55 HA -0.02 0.11 0.39 -0.75 4.76 4.48 1fh3A42 ASN 55 HB2 -0.01 -0.00 0.10 -0.04 2.88 2.92 1fh3A42 ASN 55 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1fh3A42 ASN 55 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.89 1fh3A42 ASN 55 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.65 1fh3A42 VAL 56 H -0.03 0.44 -0.50 -0.55 8.24 7.60 1fh3A42 VAL 56 HA -0.02 0.04 0.71 -0.75 4.13 4.10 1fh3A42 VAL 56 HB -0.03 0.05 0.05 -0.04 2.12 2.15 1fh3A42 VAL 56 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 1fh3A42 VAL 56 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 1fh3A42 GLY 57 H -0.04 0.14 0.01 -0.55 8.43 7.99 1fh3A42 GLY 57 HA2 -0.05 0.15 0.10 -0.51 4.01 3.71 1fh3A42 GLY 57 HA3 -0.05 0.02 0.19 -0.51 4.01 3.66 1fh3A42 ILE 58 H -0.05 0.36 0.20 -0.55 8.25 8.21 1fh3A42 ILE 58 HA -0.06 -0.16 0.83 -0.75 4.18 4.04 1fh3A42 ILE 58 HB -0.08 0.11 0.16 -0.04 1.89 2.04 1fh3A42 ILE 58 HG12 -0.07 0.00 -0.11 -0.04 1.49 1.28 1fh3A42 ILE 58 HG13 -0.06 0.04 -0.29 -0.04 1.21 0.86 1fh3A42 ILE 58 HG23 -0.11 0.02 -0.37 -0.04 0.93 0.43 1fh3A42 ILE 58 HD13 -0.11 -0.02 -0.10 -0.04 0.88 0.61 1fh3A42 ILE 59 H -0.05 0.32 0.18 -0.55 8.25 8.14 1fh3A42 ILE 59 HA -0.10 0.10 0.42 -0.75 4.18 3.84 1fh3A42 ILE 59 HB -0.14 -0.05 0.17 -0.04 1.89 1.83 1fh3A42 ILE 59 HG12 0.00 0.06 0.15 -0.04 1.49 1.67 1fh3A42 ILE 59 HG13 -0.17 -0.07 0.04 -0.04 1.21 0.97 1fh3A42 ILE 59 HG23 -0.48 0.10 -0.00 -0.04 0.93 0.51 1fh3A42 ILE 59 HD13 -0.06 0.02 -0.15 -0.04 0.88 0.64 1fh3A42 VAL 60 H -0.04 0.11 0.41 -0.55 8.24 8.18 1fh3A42 VAL 60 HA -0.03 0.15 0.82 -0.75 4.13 4.32 1fh3A42 VAL 60 HB -0.00 -0.04 0.17 -0.04 2.12 2.21 1fh3A42 VAL 60 HG13 0.00 -0.01 0.07 -0.04 0.97 1.00 1fh3A42 VAL 60 HG23 -0.02 0.06 0.04 -0.04 0.95 0.98 1fh3A42 GLU 61 H 0.01 0.68 0.32 -0.55 8.60 9.07 1fh3A42 GLU 61 HA 0.13 0.05 0.27 -0.75 4.29 3.98 1fh3A42 GLU 61 HB2 -0.05 0.13 -0.18 -0.04 2.09 1.95 1fh3A42 GLU 61 HB3 0.00 0.01 -0.08 -0.04 1.99 1.88 1fh3A42 GLU 61 HG2 0.06 -0.03 -0.02 -0.04 2.34 2.31 1fh3A42 GLU 61 HG3 0.19 0.04 -0.03 -0.04 2.34 2.50 1fh3A42 GLY 62 H 0.06 0.29 -0.04 -0.55 8.43 8.19 1fh3A42 GLY 62 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 1fh3A42 GLY 62 HA3 0.02 0.16 0.64 -0.51 4.01 4.33 1fh3A42 GLU 63 H 0.06 -0.00 -0.36 -0.55 8.60 7.75 1fh3A42 GLU 63 HA 0.03 0.20 0.77 -0.75 4.29 4.53 1fh3A42 GLU 63 HB2 0.05 0.00 -0.06 -0.04 2.09 2.04 1fh3A42 GLU 63 HB3 0.06 0.03 0.09 -0.04 1.99 2.14 1fh3A42 GLU 63 HG2 0.13 -0.01 -0.10 -0.04 2.34 2.32 1fh3A42 GLU 63 HG3 0.07 0.02 -0.02 -0.04 2.34 2.36 1fh3A42 LYS 64 H 0.03 0.59 0.14 -0.55 8.42 8.63 1fh3A42 LYS 64 HA -0.23 0.08 0.43 -0.75 4.32 3.84 1fh3A42 LYS 64 HB2 -0.04 0.11 -0.33 -0.04 1.87 1.56 1fh3A42 LYS 64 HB3 -0.04 0.04 -0.12 -0.04 1.79 1.63 1fh3A42 LYS 64 HG2 -0.22 -0.05 0.16 -0.04 1.46 1.31 1fh3A42 LYS 64 HG3 -0.11 0.05 0.10 -0.04 1.46 1.46 1fh3A42 LYS 64 HD2 -0.05 0.08 0.05 -0.04 1.69 1.73 1fh3A42 LYS 64 HD3 -0.06 0.00 0.06 -0.04 1.68 1.64 1fh3A42 LYS 64 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1fh3A42 LYS 64 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.90 1fh3A42 CYS 65 H -0.19 0.30 0.13 -0.55 8.50 8.18 1fh3A42 CYS 65 HA -0.09 0.34 0.81 -0.75 4.58 4.88 1fh3A42 CYS 65 HB2 -0.26 -0.03 -0.04 -0.04 2.97 2.59 1fh3A42 CYS 65 HB3 -0.18 -0.00 0.15 -0.04 2.97 2.90 1fh3A42 HIS 66 H -0.14 0.74 0.41 -0.55 8.41 8.86 1fh3A42 HIS 66 HA -0.04 0.11 0.39 -0.75 4.63 4.34 1fh3A42 HIS 66 HB2 -0.03 0.03 0.12 -0.04 3.26 3.35 1fh3A42 HIS 66 HB3 -0.04 0.05 0.01 -0.04 3.20 3.18 1fh3A42 HIS 66 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.79 1fh3A42 HIS 66 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.64 1fh3A42 SER 67 H 0.06 0.84 0.05 -0.55 8.46 8.88 1fh3A42 SER 67 HA -0.06 0.08 0.31 -0.75 4.49 4.06 1fh3A42 SER 67 HB2 -0.09 0.11 -0.17 -0.04 3.95 3.76 1fh3A42 SER 67 HB3 -0.03 -0.04 -0.03 -0.04 3.93 3.78