============================================================================= 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 -1.345 -3.028 6.540 -99.200 -91.000 TYR 14 0.840 -0.175 -1.755 -5.462 -99.200 -91.000 HIS 15 0.900 -5.623 -7.249 -4.177 -99.200 -91.000 PHE 17 1.000 2.407 -10.008 -7.483 -99.200 -91.000 HIS 36 0.900 8.891 -4.316 5.757 -99.200 -91.000 PHE 39 1.000 -5.714 -10.599 4.375 -99.200 -91.000 HIS 43 0.900 -10.232 -1.711 2.591 -99.200 -91.000 TRP 48 1.040 4.562 -1.648 6.219 -99.200 -91.000 TRP6 48 1.020 3.044 -0.942 7.889 -99.200 -91.000 HIS 66 0.900 -12.733 4.769 -3.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A40 VAL 1 HA -0.03 -0.09 0.20 -0.75 4.13 3.47 1fh3A40 VAL 1 HB -0.03 -0.01 -0.05 -0.04 2.12 1.99 1fh3A40 VAL 1 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1fh3A40 VAL 1 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 1fh3A40 ARG 2 H -0.05 0.71 0.29 -0.55 8.46 8.86 1fh3A40 ARG 2 HA -0.05 0.18 0.83 -0.75 4.34 4.54 1fh3A40 ARG 2 HB2 -0.09 -0.02 -0.16 -0.04 1.90 1.58 1fh3A40 ARG 2 HB3 -0.09 -0.00 0.01 -0.04 1.80 1.68 1fh3A40 ARG 2 HG2 -0.05 -0.03 -0.09 -0.04 1.67 1.46 1fh3A40 ARG 2 HG3 -0.04 0.08 -0.33 -0.04 1.67 1.34 1fh3A40 ARG 2 HD2 -0.04 -0.07 -0.28 -0.04 3.22 2.79 1fh3A40 ARG 2 HD3 -0.05 0.16 -0.33 -0.04 3.22 2.95 1fh3A40 ASP 3 H -0.13 0.59 0.25 -0.55 8.40 8.56 1fh3A40 ASP 3 HA -0.29 0.12 0.66 -0.75 4.63 4.37 1fh3A40 ASP 3 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 1fh3A40 ASP 3 HB3 -0.10 0.07 0.20 -0.04 2.70 2.82 1fh3A40 GLY 4 H -0.97 0.62 0.28 -0.55 8.43 7.81 1fh3A40 GLY 4 HA2 -0.76 0.08 0.21 -0.51 4.01 3.02 1fh3A40 GLY 4 HA3 -0.37 0.09 0.43 -0.51 4.01 3.65 1fh3A40 TYR 5 H -0.02 0.21 0.19 -0.55 8.29 8.12 1fh3A40 TYR 5 HA -0.00 0.07 0.94 -0.75 4.56 4.81 1fh3A40 TYR 5 HB2 -0.01 -0.02 0.11 -0.04 3.06 3.10 1fh3A40 TYR 5 HB3 0.04 0.09 0.03 -0.04 2.98 3.11 1fh3A40 TYR 5 HD2 0.19 0.04 -0.15 -0.04 7.15 7.19 1fh3A40 TYR 5 HE2 0.21 -0.08 -0.25 -0.04 6.85 6.69 1fh3A40 ILE 6 H 0.11 0.59 0.11 -0.55 8.25 8.50 1fh3A40 ILE 6 HA -0.05 0.10 0.89 -0.75 4.18 4.37 1fh3A40 ILE 6 HB -0.05 -0.00 -0.13 -0.04 1.89 1.67 1fh3A40 ILE 6 HG12 -0.08 0.24 -0.14 -0.04 1.49 1.46 1fh3A40 ILE 6 HG13 -0.08 -0.02 0.01 -0.04 1.21 1.09 1fh3A40 ILE 6 HG23 0.18 -0.03 -0.26 -0.04 0.93 0.78 1fh3A40 ILE 6 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 1fh3A40 ALA 7 H -0.09 0.17 0.06 -0.55 8.40 7.98 1fh3A40 ALA 7 HA -0.08 -0.05 0.20 -0.75 4.34 3.66 1fh3A40 ALA 7 HB3 -0.10 -0.01 -0.11 -0.04 1.41 1.15 1fh3A40 GLN 8 H -0.18 0.64 -0.08 -0.55 8.47 8.30 1fh3A40 GLN 8 HA -0.46 0.15 0.38 -0.75 4.36 3.68 1fh3A40 GLN 8 HB2 -0.13 -0.09 -0.25 -0.04 2.15 1.63 1fh3A40 GLN 8 HB3 -0.15 0.08 -0.03 -0.04 2.02 1.89 1fh3A40 GLN 8 HG2 -0.24 0.00 -0.03 -0.04 2.40 2.09 1fh3A40 GLN 8 HG3 -0.20 0.02 -0.36 -0.04 2.39 1.81 1fh3A40 GLN 8 HE21 0.04 0.62 0.13 -0.04 6.97 7.72 1fh3A40 GLN 8 HE22 0.16 -0.09 -0.05 -0.04 7.69 7.67 1fh3A40 PRO 9 HA -0.14 0.25 0.48 -0.51 4.44 4.52 1fh3A40 PRO 9 HB2 -0.09 -0.03 0.02 -0.04 2.28 2.14 1fh3A40 PRO 9 HB3 -0.09 0.07 0.07 -0.04 2.02 2.03 1fh3A40 PRO 9 HG2 -0.08 0.04 0.05 -0.04 2.03 2.00 1fh3A40 PRO 9 HG3 -0.10 0.10 0.00 -0.04 2.03 1.99 1fh3A40 PRO 9 HD2 -0.13 0.08 0.16 -0.04 3.68 3.75 1fh3A40 PRO 9 HD3 -0.20 0.15 0.03 -0.04 3.65 3.60 1fh3A40 GLU 10 H -0.32 0.54 0.29 -0.55 8.60 8.56 1fh3A40 GLU 10 HA -0.18 -0.01 0.36 -0.75 4.29 3.71 1fh3A40 GLU 10 HB2 -1.25 0.13 0.24 -0.04 2.09 1.17 1fh3A40 GLU 10 HB3 -0.30 -0.02 0.02 -0.04 1.99 1.64 1fh3A40 GLU 10 HG2 -0.12 -0.03 -0.02 -0.04 2.34 2.13 1fh3A40 GLU 10 HG3 -0.19 0.01 -0.02 -0.04 2.34 2.09 1fh3A40 ASN 11 H -0.42 0.69 0.22 -0.55 8.53 8.47 1fh3A40 ASN 11 HA -0.06 0.13 0.62 -0.75 4.76 4.69 1fh3A40 ASN 11 HB2 0.07 0.04 -0.02 -0.04 2.88 2.93 1fh3A40 ASN 11 HB3 0.24 -0.05 0.09 -0.04 2.79 3.03 1fh3A40 ASN 11 HD21 0.21 0.45 0.13 -0.04 7.03 7.78 1fh3A40 ASN 11 HD22 0.12 0.56 0.13 -0.04 7.74 8.51 1fh3A40 CYS 12 H 0.00 0.51 0.27 -0.55 8.50 8.73 1fh3A40 CYS 12 HA 0.05 0.02 0.43 -0.75 4.58 4.33 1fh3A40 CYS 12 HB2 -0.08 0.05 -0.56 -0.04 2.97 2.34 1fh3A40 CYS 12 HB3 -0.06 0.27 -0.02 -0.04 2.97 3.12 1fh3A40 VAL 13 H -0.04 0.33 0.21 -0.55 8.24 8.19 1fh3A40 VAL 13 HA -0.04 0.09 0.74 -0.75 4.13 4.17 1fh3A40 VAL 13 HB -0.22 0.23 0.16 -0.04 2.12 2.24 1fh3A40 VAL 13 HG13 -0.05 -0.04 -0.10 -0.04 0.97 0.74 1fh3A40 VAL 13 HG23 -0.22 -0.03 -0.05 -0.04 0.95 0.61 1fh3A40 TYR 14 H 0.03 0.22 0.26 -0.55 8.29 8.25 1fh3A40 TYR 14 HA -0.09 0.15 0.61 -0.75 4.56 4.48 1fh3A40 TYR 14 HB2 -0.04 0.12 0.01 -0.04 3.06 3.12 1fh3A40 TYR 14 HB3 -0.06 -0.04 -0.01 -0.04 2.98 2.83 1fh3A40 TYR 14 HD2 0.00 -0.06 -0.03 -0.04 7.15 7.02 1fh3A40 TYR 14 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 1fh3A40 HIS 15 H -0.03 0.68 0.21 -0.55 8.41 8.72 1fh3A40 HIS 15 HA -0.08 0.11 -0.01 -0.75 4.63 3.89 1fh3A40 HIS 15 HB2 -0.15 -0.03 -0.05 -0.04 3.26 2.99 1fh3A40 HIS 15 HB3 -0.17 -0.01 0.07 -0.04 3.20 3.05 1fh3A40 HIS 15 HD2 -0.07 -0.13 0.08 -0.04 6.97 6.80 1fh3A40 HIS 15 HE1 -0.02 -0.04 -0.08 -0.04 7.75 7.57 1fh3A40 CYS 16 H -0.14 0.35 0.15 -0.55 8.50 8.31 1fh3A40 CYS 16 HA -0.33 0.13 0.79 -0.75 4.58 4.42 1fh3A40 CYS 16 HB2 -0.02 0.20 -0.11 -0.04 2.97 2.99 1fh3A40 CYS 16 HB3 -0.01 0.00 -0.09 -0.04 2.97 2.83 1fh3A40 PHE 17 H 0.03 0.16 0.09 -0.55 8.34 8.07 1fh3A40 PHE 17 HA 0.03 0.28 0.83 -0.75 4.62 5.00 1fh3A40 PHE 17 HB2 0.00 -0.24 0.10 -0.04 3.15 2.97 1fh3A40 PHE 17 HB3 0.01 0.14 0.03 -0.04 3.06 3.20 1fh3A40 PHE 17 HD2 -0.02 -0.09 0.01 -0.04 7.28 7.15 1fh3A40 PHE 17 HE2 -0.05 0.05 -0.10 -0.04 7.38 7.25 1fh3A40 PHE 17 HZ -0.03 0.06 -0.09 -0.04 7.32 7.22 1fh3A40 PRO 18 HA 0.08 -0.02 0.32 -0.51 4.44 4.32 1fh3A40 PRO 18 HB2 0.07 0.05 0.12 -0.04 2.28 2.48 1fh3A40 PRO 18 HB3 0.07 0.06 0.04 -0.04 2.02 2.14 1fh3A40 PRO 18 HG2 0.07 0.08 0.06 -0.04 2.03 2.20 1fh3A40 PRO 18 HG3 0.08 0.03 -0.01 -0.04 2.03 2.09 1fh3A40 PRO 18 HD2 0.10 0.15 0.20 -0.04 3.68 4.08 1fh3A40 PRO 18 HD3 0.04 0.22 -0.17 -0.04 3.65 3.70 1fh3A40 GLY 19 H 0.07 0.18 -0.04 -0.55 8.43 8.10 1fh3A40 GLY 19 HA2 0.05 0.08 0.47 -0.51 4.01 4.11 1fh3A40 GLY 19 HA3 0.07 0.11 0.45 -0.51 4.01 4.13 1fh3A40 SER 20 H 0.11 0.60 0.06 -0.55 8.46 8.68 1fh3A40 SER 20 HA 0.09 0.00 0.35 -0.75 4.49 4.18 1fh3A40 SER 20 HB2 0.05 0.11 0.19 -0.04 3.95 4.26 1fh3A40 SER 20 HB3 0.07 -0.03 0.03 -0.04 3.93 3.96 1fh3A40 SER 21 H 0.06 0.20 -0.23 -0.55 8.46 7.94 1fh3A40 SER 21 HA 0.03 0.12 0.14 -0.75 4.49 4.03 1fh3A40 SER 21 HB2 0.00 -0.01 0.06 -0.04 3.95 3.97 1fh3A40 SER 21 HB3 0.00 0.09 0.03 -0.04 3.93 4.02 1fh3A40 GLY 22 H 0.10 0.10 -0.02 -0.55 8.43 8.07 1fh3A40 GLY 22 HA2 -0.01 0.14 0.46 -0.51 4.01 4.09 1fh3A40 GLY 22 HA3 0.04 0.06 0.35 -0.51 4.01 3.96 1fh3A40 CYS 23 H 0.18 0.28 0.06 -0.55 8.50 8.47 1fh3A40 CYS 23 HA -0.05 0.12 0.41 -0.75 4.58 4.31 1fh3A40 CYS 23 HB2 -0.08 -0.11 0.21 -0.04 2.97 2.95 1fh3A40 CYS 23 HB3 0.00 0.04 0.11 -0.04 2.97 3.08 1fh3A40 ASP 24 H 0.06 0.60 -0.08 -0.55 8.40 8.42 1fh3A40 ASP 24 HA 0.02 0.07 0.48 -0.75 4.63 4.45 1fh3A40 ASP 24 HB2 0.03 -0.06 -0.14 -0.04 2.71 2.50 1fh3A40 ASP 24 HB3 0.02 0.07 -0.14 -0.04 2.70 2.61 1fh3A40 THR 25 H 0.03 0.31 -0.40 -0.55 8.28 7.68 1fh3A40 THR 25 HA 0.01 0.07 0.50 -0.75 4.39 4.22 1fh3A40 THR 25 HB 0.01 0.15 0.18 -0.04 4.32 4.62 1fh3A40 THR 25 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 1fh3A40 LEU 26 H 0.02 0.32 -0.05 -0.55 8.37 8.11 1fh3A40 LEU 26 HA 0.06 0.04 0.37 -0.75 4.35 4.06 1fh3A40 LEU 26 HB2 -0.12 0.05 0.14 -0.04 1.64 1.67 1fh3A40 LEU 26 HB3 0.12 0.01 0.02 -0.04 1.64 1.75 1fh3A40 LEU 26 HG -0.01 0.20 0.07 -0.04 1.64 1.86 1fh3A40 LEU 26 HD13 -0.32 -0.02 -0.02 -0.04 0.93 0.53 1fh3A40 LEU 26 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1fh3A40 CYS 27 H 0.05 0.65 -0.17 -0.55 8.50 8.48 1fh3A40 CYS 27 HA 0.08 0.00 0.40 -0.75 4.58 4.32 1fh3A40 CYS 27 HB2 0.05 0.02 0.11 -0.04 2.97 3.11 1fh3A40 CYS 27 HB3 0.02 0.22 0.07 -0.04 2.97 3.23 1fh3A40 LYS 28 H 0.02 0.34 -0.35 -0.55 8.42 7.88 1fh3A40 LYS 28 HA 0.01 0.39 0.35 -0.75 4.32 4.31 1fh3A40 LYS 28 HB2 0.01 0.05 0.18 -0.04 1.87 2.07 1fh3A40 LYS 28 HB3 0.01 -0.04 0.05 -0.04 1.79 1.76 1fh3A40 LYS 28 HG2 -0.00 0.15 -0.07 -0.04 1.46 1.50 1fh3A40 LYS 28 HG3 0.00 0.14 0.01 -0.04 1.46 1.57 1fh3A40 LYS 28 HD2 0.00 -0.07 -0.01 -0.04 1.69 1.57 1fh3A40 LYS 28 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1fh3A40 LYS 28 HE2 -0.01 -0.06 -0.09 -0.04 2.99 2.79 1fh3A40 LYS 28 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1fh3A40 GLU 29 H 0.03 0.45 -0.09 -0.55 8.60 8.45 1fh3A40 GLU 29 HA 0.02 0.06 0.43 -0.75 4.29 4.04 1fh3A40 GLU 29 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 1fh3A40 GLU 29 HB3 0.02 -0.04 0.10 -0.04 1.99 2.03 1fh3A40 GLU 29 HG2 0.05 0.10 0.15 -0.04 2.34 2.60 1fh3A40 GLU 29 HG3 0.06 0.04 -0.10 -0.04 2.34 2.30 1fh3A40 LYS 30 H 0.04 0.32 -0.57 -0.55 8.42 7.66 1fh3A40 LYS 30 HA 0.01 0.11 0.79 -0.75 4.32 4.47 1fh3A40 LYS 30 HB2 0.04 0.06 0.08 -0.04 1.87 2.01 1fh3A40 LYS 30 HB3 -0.00 -0.07 0.14 -0.04 1.79 1.81 1fh3A40 LYS 30 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 1fh3A40 LYS 30 HG3 0.08 0.08 -0.09 -0.04 1.46 1.49 1fh3A40 LYS 30 HD2 0.14 -0.07 -0.05 -0.04 1.69 1.67 1fh3A40 LYS 30 HD3 0.16 -0.01 -0.11 -0.04 1.68 1.68 1fh3A40 LYS 30 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.83 1fh3A40 LYS 30 HE3 -0.09 -0.02 -0.03 -0.04 2.99 2.81 1fh3A40 GLY 31 H 0.01 0.42 -0.29 -0.55 8.43 8.02 1fh3A40 GLY 31 HA2 -0.00 0.06 0.29 -0.51 4.01 3.85 1fh3A40 GLY 31 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 1fh3A40 GLY 32 H -0.00 0.54 0.04 -0.55 8.43 8.46 1fh3A40 GLY 32 HA2 -0.03 0.23 0.70 -0.51 4.01 4.40 1fh3A40 GLY 32 HA3 -0.02 -0.13 0.15 -0.51 4.01 3.50 1fh3A40 THR 33 H -0.02 0.57 0.37 -0.55 8.28 8.66 1fh3A40 THR 33 HA -0.01 0.08 0.46 -0.75 4.39 4.17 1fh3A40 THR 33 HB 0.00 -0.03 0.13 -0.04 4.32 4.38 1fh3A40 THR 33 HG23 0.00 -0.04 0.02 -0.04 1.22 1.16 1fh3A40 SER 34 H -0.01 0.66 0.33 -0.55 8.46 8.89 1fh3A40 SER 34 HA -0.03 0.10 0.21 -0.75 4.49 4.02 1fh3A40 SER 34 HB2 -0.01 -0.07 -0.03 -0.04 3.95 3.80 1fh3A40 SER 34 HB3 -0.08 -0.05 0.20 -0.04 3.93 3.96 1fh3A40 GLY 35 H -0.21 0.52 0.31 -0.55 8.43 8.50 1fh3A40 GLY 35 HA2 0.09 -0.06 0.45 -0.51 4.01 3.98 1fh3A40 GLY 35 HA3 0.01 0.17 0.39 -0.51 4.01 4.07 1fh3A40 HIS 36 H 0.25 0.78 0.32 -0.55 8.41 9.21 1fh3A40 HIS 36 HA 0.09 0.09 0.68 -0.75 4.63 4.74 1fh3A40 HIS 36 HB2 -0.03 -0.01 -0.09 -0.04 3.26 3.09 1fh3A40 HIS 36 HB3 -0.04 0.01 0.19 -0.04 3.20 3.33 1fh3A40 HIS 36 HD2 -0.00 -0.02 0.07 -0.04 6.97 6.97 1fh3A40 HIS 36 HE1 0.10 -0.00 -0.13 -0.04 7.75 7.68 1fh3A40 CYS 37 H 0.17 0.66 0.34 -0.55 8.50 9.12 1fh3A40 CYS 37 HA 0.24 -0.02 0.58 -0.75 4.58 4.62 1fh3A40 CYS 37 HB2 0.11 -0.07 -0.01 -0.04 2.97 2.95 1fh3A40 CYS 37 HB3 0.12 0.14 0.21 -0.04 2.97 3.39 1fh3A40 GLY 38 H 0.22 0.81 0.28 -0.55 8.43 9.19 1fh3A40 GLY 38 HA2 0.15 0.07 0.41 -0.51 4.01 4.13 1fh3A40 GLY 38 HA3 0.24 0.10 0.20 -0.51 4.01 4.04 1fh3A40 PHE 39 H 0.35 0.37 0.21 -0.55 8.34 8.71 1fh3A40 PHE 39 HA 0.05 0.12 0.90 -0.75 4.62 4.93 1fh3A40 PHE 39 HB2 0.04 -0.02 -0.07 -0.04 3.15 3.06 1fh3A40 PHE 39 HB3 0.03 0.01 -0.05 -0.04 3.06 3.01 1fh3A40 PHE 39 HD2 0.01 -0.04 -0.26 -0.04 7.28 6.95 1fh3A40 PHE 39 HE2 0.02 0.00 -0.10 -0.04 7.38 7.26 1fh3A40 PHE 39 HZ 0.03 0.06 -0.04 -0.04 7.32 7.33 1fh3A40 LYS 40 H -0.44 0.83 0.15 -0.55 8.42 8.39 1fh3A40 LYS 40 HA -0.22 0.15 0.78 -0.75 4.32 4.27 1fh3A40 LYS 40 HB2 -1.10 0.00 -0.06 -0.04 1.87 0.67 1fh3A40 LYS 40 HB3 -0.41 0.01 0.12 -0.04 1.79 1.47 1fh3A40 LYS 40 HG2 -0.42 0.03 -0.10 -0.04 1.46 0.93 1fh3A40 LYS 40 HG3 -0.28 -0.08 -0.29 -0.04 1.46 0.77 1fh3A40 LYS 40 HD2 -0.18 0.01 -0.01 -0.04 1.69 1.46 1fh3A40 LYS 40 HD3 -0.41 -0.02 -0.02 -0.04 1.68 1.20 1fh3A40 LYS 40 HE2 -0.04 0.00 -0.04 -0.04 2.99 2.87 1fh3A40 LYS 40 HE3 -0.15 0.00 -0.11 -0.04 2.99 2.70 1fh3A40 VAL 41 H 0.12 0.21 -0.03 -0.55 8.24 7.99 1fh3A40 VAL 41 HA 0.32 0.02 0.42 -0.75 4.13 4.14 1fh3A40 VAL 41 HB 0.07 0.05 0.07 -0.04 2.12 2.27 1fh3A40 VAL 41 HG13 0.09 0.02 -0.06 -0.04 0.97 0.98 1fh3A40 VAL 41 HG23 0.10 0.01 -0.04 -0.04 0.95 0.98 1fh3A40 GLY 42 H 0.12 0.16 0.02 -0.55 8.43 8.18 1fh3A40 GLY 42 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 1fh3A40 GLY 42 HA3 0.01 0.15 0.42 -0.51 4.01 4.08 1fh3A40 HIS 43 H 0.04 0.48 0.06 -0.55 8.41 8.44 1fh3A40 HIS 43 HA -0.03 0.17 0.90 -0.75 4.63 4.91 1fh3A40 HIS 43 HB2 -0.15 0.02 0.06 -0.04 3.26 3.15 1fh3A40 HIS 43 HB3 -0.12 -0.01 -0.07 -0.04 3.20 2.96 1fh3A40 HIS 43 HD2 -0.03 0.22 -0.39 -0.04 6.97 6.73 1fh3A40 HIS 43 HE1 -0.01 0.16 -0.19 -0.04 7.75 7.67 1fh3A40 GLY 44 H -0.23 0.60 0.34 -0.55 8.43 8.59 1fh3A40 GLY 44 HA2 -0.40 -0.02 0.38 -0.51 4.01 3.47 1fh3A40 GLY 44 HA3 -0.23 0.14 0.40 -0.51 4.01 3.81 1fh3A40 LEU 45 H -0.47 0.15 0.19 -0.55 8.37 7.69 1fh3A40 LEU 45 HA -0.66 -0.00 0.61 -0.75 4.35 3.54 1fh3A40 LEU 45 HB2 0.01 -0.01 0.17 -0.04 1.64 1.76 1fh3A40 LEU 45 HB3 0.01 0.04 0.18 -0.04 1.64 1.83 1fh3A40 LEU 45 HG -0.04 -0.01 -0.03 -0.04 1.64 1.51 1fh3A40 LEU 45 HD13 0.13 0.02 0.06 -0.04 0.93 1.09 1fh3A40 LEU 45 HD23 0.06 0.05 0.07 -0.04 0.89 1.04 1fh3A40 ALA 46 H -0.05 0.56 0.36 -0.55 8.40 8.73 1fh3A40 ALA 46 HA -0.12 0.23 0.46 -0.75 4.34 4.16 1fh3A40 ALA 46 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.29 1fh3A40 CYS 47 H 0.18 0.51 0.30 -0.55 8.50 8.94 1fh3A40 CYS 47 HA 0.18 0.07 0.93 -0.75 4.58 5.01 1fh3A40 CYS 47 HB2 0.18 0.06 0.02 -0.04 2.97 3.19 1fh3A40 CYS 47 HB3 0.11 0.11 0.21 -0.04 2.97 3.36 1fh3A40 TRP 48 H 0.26 0.74 0.32 -0.55 7.97 8.75 1fh3A40 TRP 48 HA -0.02 0.10 1.05 -0.75 4.62 5.00 1fh3A40 TRP 48 HB2 -0.24 -0.01 -0.33 -0.04 3.23 2.60 1fh3A40 TRP 48 HB3 0.01 -0.14 -0.42 -0.04 3.23 2.64 1fh3A40 TRP 48 HD1 0.20 -0.16 -0.43 -0.04 7.22 6.78 1fh3A40 TRP 48 HE1 0.08 -0.02 -0.24 -0.04 10.20 9.98 1fh3A40 TRP 48 HE3 -1.57 -0.06 -0.26 -0.04 7.59 5.66 1fh3A40 TRP 48 HZ2 -0.06 0.00 -0.09 -0.04 7.44 7.24 1fh3A40 TRP 48 HZ3 -0.43 -0.00 -0.14 -0.04 7.13 6.52 1fh3A40 TRP 48 HH2 -0.10 0.03 -0.12 -0.04 7.19 6.97 1fh3A40 CYS 49 H -0.90 0.75 0.36 -0.55 8.50 8.17 1fh3A40 CYS 49 HA -0.05 0.12 1.00 -0.75 4.58 4.89 1fh3A40 CYS 49 HB2 -0.22 -0.05 -0.10 -0.04 2.97 2.56 1fh3A40 CYS 49 HB3 -0.12 0.10 -0.12 -0.04 2.97 2.80 1fh3A40 ASN 50 H -0.03 0.87 0.40 -0.55 8.53 9.22 1fh3A40 ASN 50 HA -0.06 0.06 0.95 -0.75 4.76 4.96 1fh3A40 ASN 50 HB2 0.10 -0.01 -0.07 -0.04 2.88 2.86 1fh3A40 ASN 50 HB3 0.09 0.05 -0.07 -0.04 2.79 2.82 1fh3A40 ASN 50 HD21 0.16 0.03 -0.01 -0.04 7.03 7.17 1fh3A40 ASN 50 HD22 0.31 -0.01 -0.04 -0.04 7.74 7.96 1fh3A40 ALA 51 H -0.05 0.23 0.21 -0.55 8.40 8.24 1fh3A40 ALA 51 HA -0.03 0.15 0.40 -0.75 4.34 4.10 1fh3A40 ALA 51 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1fh3A40 LEU 52 H -0.08 0.50 0.20 -0.55 8.37 8.44 1fh3A40 LEU 52 HA -0.04 0.42 0.74 -0.75 4.35 4.72 1fh3A40 LEU 52 HB2 -0.10 -0.12 -0.09 -0.04 1.64 1.29 1fh3A40 LEU 52 HB3 -0.06 0.13 -0.14 -0.04 1.64 1.53 1fh3A40 LEU 52 HG -0.10 -0.13 -0.27 -0.04 1.64 1.10 1fh3A40 LEU 52 HD13 -0.12 -0.03 -0.23 -0.04 0.93 0.51 1fh3A40 LEU 52 HD23 -0.04 0.05 -0.31 -0.04 0.89 0.55 1fh3A40 PRO 53 HA -0.03 0.14 0.54 -0.51 4.44 4.59 1fh3A40 PRO 53 HB2 -0.02 -0.13 0.01 -0.04 2.28 2.10 1fh3A40 PRO 53 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 1fh3A40 PRO 53 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 1fh3A40 PRO 53 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1fh3A40 PRO 53 HD2 -0.03 0.12 0.21 -0.04 3.68 3.94 1fh3A40 PRO 53 HD3 -0.03 0.48 0.25 -0.04 3.65 4.31 1fh3A40 ASP 54 H -0.02 0.18 0.14 -0.55 8.40 8.15 1fh3A40 ASP 54 HA -0.03 0.17 0.39 -0.75 4.63 4.41 1fh3A40 ASP 54 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.71 1fh3A40 ASP 54 HB3 -0.02 0.02 0.17 -0.04 2.70 2.83 1fh3A40 ASN 55 H -0.02 0.05 -0.66 -0.55 8.53 7.34 1fh3A40 ASN 55 HA -0.02 0.16 0.79 -0.75 4.76 4.94 1fh3A40 ASN 55 HB2 -0.02 -0.01 0.12 -0.04 2.88 2.94 1fh3A40 ASN 55 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.69 1fh3A40 ASN 55 HD21 -0.02 -0.01 -0.21 -0.04 7.03 6.75 1fh3A40 ASN 55 HD22 -0.02 0.05 -0.12 -0.04 7.74 7.62 1fh3A40 VAL 56 H -0.03 0.27 -0.20 -0.55 8.24 7.72 1fh3A40 VAL 56 HA -0.04 0.16 0.82 -0.75 4.13 4.32 1fh3A40 VAL 56 HB -0.05 -0.03 -0.12 -0.04 2.12 1.88 1fh3A40 VAL 56 HG13 -0.05 0.02 0.07 -0.04 0.97 0.96 1fh3A40 VAL 56 HG23 -0.03 0.03 -0.09 -0.04 0.95 0.81 1fh3A40 GLY 57 H -0.06 0.59 0.26 -0.55 8.43 8.67 1fh3A40 GLY 57 HA2 -0.05 0.12 0.50 -0.51 4.01 4.07 1fh3A40 GLY 57 HA3 -0.05 0.04 0.27 -0.51 4.01 3.76 1fh3A40 ILE 58 H -0.05 0.48 0.22 -0.55 8.25 8.35 1fh3A40 ILE 58 HA -0.07 -0.02 0.66 -0.75 4.18 3.99 1fh3A40 ILE 58 HB -0.07 0.14 0.19 -0.04 1.89 2.10 1fh3A40 ILE 58 HG12 -0.07 -0.04 -0.28 -0.04 1.49 1.06 1fh3A40 ILE 58 HG13 -0.06 0.07 -0.23 -0.04 1.21 0.94 1fh3A40 ILE 58 HG23 -0.10 -0.04 -0.22 -0.04 0.93 0.53 1fh3A40 ILE 58 HD13 -0.14 -0.01 -0.23 -0.04 0.88 0.46 1fh3A40 ILE 59 H -0.03 0.29 0.16 -0.55 8.25 8.11 1fh3A40 ILE 59 HA -0.02 0.02 0.35 -0.75 4.18 3.78 1fh3A40 ILE 59 HB -0.03 -0.07 0.13 -0.04 1.89 1.87 1fh3A40 ILE 59 HG12 -0.03 0.13 0.04 -0.04 1.49 1.59 1fh3A40 ILE 59 HG13 0.01 0.14 -0.15 -0.04 1.21 1.16 1fh3A40 ILE 59 HG23 -0.18 0.02 -0.15 -0.04 0.93 0.58 1fh3A40 ILE 59 HD13 -0.04 0.00 -0.10 -0.04 0.88 0.71 1fh3A40 VAL 60 H -0.00 0.16 0.35 -0.55 8.24 8.20 1fh3A40 VAL 60 HA -0.02 0.17 0.79 -0.75 4.13 4.31 1fh3A40 VAL 60 HB 0.00 0.04 0.16 -0.04 2.12 2.29 1fh3A40 VAL 60 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1fh3A40 VAL 60 HG23 -0.00 0.02 0.09 -0.04 0.95 1.02 1fh3A40 GLU 61 H -0.02 0.65 0.30 -0.55 8.60 8.98 1fh3A40 GLU 61 HA 0.02 0.09 0.45 -0.75 4.29 4.09 1fh3A40 GLU 61 HB2 -0.25 0.07 -0.20 -0.04 2.09 1.67 1fh3A40 GLU 61 HB3 -0.08 0.02 -0.05 -0.04 1.99 1.83 1fh3A40 GLU 61 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.26 1fh3A40 GLU 61 HG3 0.09 0.02 -0.04 -0.04 2.34 2.37 1fh3A40 GLY 62 H 0.05 0.25 -0.04 -0.55 8.43 8.14 1fh3A40 GLY 62 HA2 0.02 0.05 0.38 -0.51 4.01 3.94 1fh3A40 GLY 62 HA3 0.01 0.17 0.66 -0.51 4.01 4.34 1fh3A40 GLU 63 H 0.05 -0.00 -0.33 -0.55 8.60 7.77 1fh3A40 GLU 63 HA -0.01 0.19 0.74 -0.75 4.29 4.46 1fh3A40 GLU 63 HB2 0.02 0.00 -0.05 -0.04 2.09 2.03 1fh3A40 GLU 63 HB3 0.07 -0.01 0.10 -0.04 1.99 2.11 1fh3A40 GLU 63 HG2 -0.15 0.00 -0.09 -0.04 2.34 2.06 1fh3A40 GLU 63 HG3 -0.06 0.02 -0.02 -0.04 2.34 2.23 1fh3A40 LYS 64 H 0.08 0.43 0.15 -0.55 8.42 8.53 1fh3A40 LYS 64 HA 0.00 0.11 0.53 -0.75 4.32 4.21 1fh3A40 LYS 64 HB2 -0.08 0.05 -0.42 -0.04 1.87 1.39 1fh3A40 LYS 64 HB3 -0.11 0.02 -0.18 -0.04 1.79 1.48 1fh3A40 LYS 64 HG2 -0.09 -0.08 0.18 -0.04 1.46 1.43 1fh3A40 LYS 64 HG3 -0.05 0.06 0.11 -0.04 1.46 1.54 1fh3A40 LYS 64 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 1fh3A40 LYS 64 HD3 -0.07 0.05 0.02 -0.04 1.68 1.64 1fh3A40 LYS 64 HE2 -0.04 0.01 0.07 -0.04 2.99 2.99 1fh3A40 LYS 64 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.95 1fh3A40 CYS 65 H -0.08 0.38 0.14 -0.55 8.50 8.39 1fh3A40 CYS 65 HA 0.05 0.21 0.73 -0.75 4.58 4.82 1fh3A40 CYS 65 HB2 -0.61 0.01 -0.01 -0.04 2.97 2.32 1fh3A40 CYS 65 HB3 -0.18 0.02 0.17 -0.04 2.97 2.95 1fh3A40 HIS 66 H 0.10 0.90 0.26 -0.55 8.41 9.13 1fh3A40 HIS 66 HA -0.03 0.08 0.63 -0.75 4.63 4.56 1fh3A40 HIS 66 HB2 -0.02 0.05 0.06 -0.04 3.26 3.31 1fh3A40 HIS 66 HB3 -0.02 0.04 -0.00 -0.04 3.20 3.17 1fh3A40 HIS 66 HD2 -0.01 0.04 -0.00 -0.04 6.97 6.95 1fh3A40 HIS 66 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 1fh3A40 SER 67 H 0.01 0.16 -0.01 -0.55 8.46 8.07 1fh3A40 SER 67 HA -0.10 0.28 0.47 -0.75 4.49 4.38 1fh3A40 SER 67 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.95 1fh3A40 SER 67 HB3 -0.03 0.10 0.05 -0.04 3.93 4.01