============================================================================= 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 -0.923 -2.554 7.148 -99.200 -91.000 TYR 14 0.840 -1.243 -1.040 -5.666 -99.200 -91.000 HIS 15 0.900 -5.462 -7.617 -3.903 -99.200 -91.000 PHE 17 1.000 1.333 -10.405 -6.500 -99.200 -91.000 HIS 36 0.900 6.824 -5.209 5.722 -99.200 -91.000 PHE 39 1.000 -6.192 -8.687 4.655 -99.200 -91.000 HIS 43 0.900 -10.169 -2.732 1.330 -99.200 -91.000 TRP 48 1.040 4.982 -0.996 6.474 -99.200 -91.000 TRP6 48 1.020 3.372 0.004 7.887 -99.200 -91.000 HIS 66 0.900 -12.268 6.366 -3.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A2 VAL 1 HA -0.03 -0.02 0.26 -0.75 4.13 3.58 1fh3A2 VAL 1 HB -0.05 -0.05 0.22 -0.04 2.12 2.19 1fh3A2 VAL 1 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1fh3A2 VAL 1 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 1fh3A2 ARG 2 H -0.07 0.73 0.35 -0.55 8.46 8.92 1fh3A2 ARG 2 HA -0.03 0.06 0.26 -0.75 4.34 3.88 1fh3A2 ARG 2 HB2 -0.03 -0.05 0.14 -0.04 1.90 1.92 1fh3A2 ARG 2 HB3 -0.03 0.11 0.06 -0.04 1.80 1.91 1fh3A2 ARG 2 HG2 -0.09 -0.01 -0.41 -0.04 1.67 1.12 1fh3A2 ARG 2 HG3 -0.04 -0.02 -0.13 -0.04 1.67 1.43 1fh3A2 ARG 2 HD2 -0.04 0.01 -0.24 -0.04 3.22 2.91 1fh3A2 ARG 2 HD3 -0.06 -0.02 -0.28 -0.04 3.22 2.82 1fh3A2 ASP 3 H -0.07 0.37 0.19 -0.55 8.40 8.34 1fh3A2 ASP 3 HA -0.32 0.16 0.77 -0.75 4.63 4.49 1fh3A2 ASP 3 HB2 0.06 -0.03 0.02 -0.04 2.71 2.72 1fh3A2 ASP 3 HB3 -0.11 0.01 0.08 -0.04 2.70 2.64 1fh3A2 GLY 4 H -1.01 0.67 0.30 -0.55 8.43 7.85 1fh3A2 GLY 4 HA2 -0.30 0.09 0.44 -0.51 4.01 3.73 1fh3A2 GLY 4 HA3 -0.25 0.07 0.22 -0.51 4.01 3.53 1fh3A2 TYR 5 H 0.16 0.18 0.17 -0.55 8.29 8.25 1fh3A2 TYR 5 HA 0.02 0.07 0.95 -0.75 4.56 4.84 1fh3A2 TYR 5 HB2 0.08 -0.04 0.15 -0.04 3.06 3.21 1fh3A2 TYR 5 HB3 0.09 0.05 -0.01 -0.04 2.98 3.07 1fh3A2 TYR 5 HD2 0.28 0.04 -0.15 -0.04 7.15 7.27 1fh3A2 TYR 5 HE2 0.19 -0.09 -0.13 -0.04 6.85 6.77 1fh3A2 ILE 6 H 0.04 0.36 -0.03 -0.55 8.25 8.06 1fh3A2 ILE 6 HA -0.04 0.11 0.43 -0.75 4.18 3.93 1fh3A2 ILE 6 HB -0.11 0.04 -0.12 -0.04 1.89 1.66 1fh3A2 ILE 6 HG12 0.24 0.13 -0.18 -0.04 1.49 1.64 1fh3A2 ILE 6 HG13 0.03 0.10 0.02 -0.04 1.21 1.32 1fh3A2 ILE 6 HG23 0.01 -0.05 -0.26 -0.04 0.93 0.59 1fh3A2 ILE 6 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1fh3A2 ALA 7 H -0.00 0.31 0.17 -0.55 8.40 8.34 1fh3A2 ALA 7 HA -0.05 -0.11 0.39 -0.75 4.34 3.82 1fh3A2 ALA 7 HB3 -0.08 0.00 -0.42 -0.04 1.41 0.87 1fh3A2 GLN 8 H -0.22 0.19 -0.26 -0.55 8.47 7.63 1fh3A2 GLN 8 HA -0.36 0.20 0.68 -0.75 4.36 4.12 1fh3A2 GLN 8 HB2 -0.25 -0.07 -0.23 -0.04 2.15 1.55 1fh3A2 GLN 8 HB3 -0.28 0.11 -0.02 -0.04 2.02 1.79 1fh3A2 GLN 8 HG2 -1.07 0.01 -0.04 -0.04 2.40 1.26 1fh3A2 GLN 8 HG3 -0.91 -0.02 -0.15 -0.04 2.39 1.26 1fh3A2 GLN 8 HE21 -0.18 0.41 0.16 -0.04 6.97 7.32 1fh3A2 GLN 8 HE22 -0.06 -0.06 0.01 -0.04 7.69 7.53 1fh3A2 PRO 9 HA -0.12 0.18 0.39 -0.51 4.44 4.38 1fh3A2 PRO 9 HB2 -0.08 -0.02 -0.03 -0.04 2.28 2.11 1fh3A2 PRO 9 HB3 -0.07 0.10 0.03 -0.04 2.02 2.04 1fh3A2 PRO 9 HG2 -0.03 0.06 0.06 -0.04 2.03 2.07 1fh3A2 PRO 9 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 1fh3A2 PRO 9 HD2 -0.09 0.05 0.17 -0.04 3.68 3.77 1fh3A2 PRO 9 HD3 -0.06 0.19 0.11 -0.04 3.65 3.85 1fh3A2 GLU 10 H -0.36 0.66 0.28 -0.55 8.60 8.63 1fh3A2 GLU 10 HA -0.17 0.00 0.35 -0.75 4.29 3.72 1fh3A2 GLU 10 HB2 -1.19 0.09 0.20 -0.04 2.09 1.15 1fh3A2 GLU 10 HB3 -0.30 -0.02 -0.02 -0.04 1.99 1.61 1fh3A2 GLU 10 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.25 1fh3A2 GLU 10 HG3 -0.09 0.00 0.01 -0.04 2.34 2.22 1fh3A2 ASN 11 H -0.36 0.73 0.24 -0.55 8.53 8.59 1fh3A2 ASN 11 HA -0.06 0.25 0.58 -0.75 4.76 4.78 1fh3A2 ASN 11 HB2 0.06 0.06 -0.00 -0.04 2.88 2.96 1fh3A2 ASN 11 HB3 0.17 -0.09 -0.04 -0.04 2.79 2.79 1fh3A2 ASN 11 HD21 0.14 -0.09 0.05 -0.04 7.03 7.09 1fh3A2 ASN 11 HD22 0.10 0.48 0.27 -0.04 7.74 8.56 1fh3A2 CYS 12 H -0.03 0.48 0.24 -0.55 8.50 8.64 1fh3A2 CYS 12 HA 0.14 0.12 0.47 -0.75 4.58 4.55 1fh3A2 CYS 12 HB2 -0.15 -0.11 -0.13 -0.04 2.97 2.54 1fh3A2 CYS 12 HB3 -0.06 0.06 0.26 -0.04 2.97 3.18 1fh3A2 VAL 13 H -0.09 0.64 0.35 -0.55 8.24 8.59 1fh3A2 VAL 13 HA -0.14 0.10 0.49 -0.75 4.13 3.82 1fh3A2 VAL 13 HB -0.15 0.05 0.40 -0.04 2.12 2.37 1fh3A2 VAL 13 HG13 -0.72 -0.04 0.02 -0.04 0.97 0.19 1fh3A2 VAL 13 HG23 -0.13 -0.01 0.01 -0.04 0.95 0.78 1fh3A2 TYR 14 H 0.06 0.22 0.21 -0.55 8.29 8.24 1fh3A2 TYR 14 HA 0.04 0.20 0.73 -0.75 4.56 4.77 1fh3A2 TYR 14 HB2 -0.03 0.10 -0.20 -0.04 3.06 2.89 1fh3A2 TYR 14 HB3 -0.04 0.07 -0.00 -0.04 2.98 2.97 1fh3A2 TYR 14 HD2 -0.01 0.04 -0.13 -0.04 7.15 7.01 1fh3A2 TYR 14 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1fh3A2 HIS 15 H 0.22 0.51 0.17 -0.55 8.41 8.77 1fh3A2 HIS 15 HA -0.12 0.11 0.50 -0.75 4.63 4.36 1fh3A2 HIS 15 HB2 -0.10 -0.03 -0.06 -0.04 3.26 3.03 1fh3A2 HIS 15 HB3 -0.25 0.05 0.05 -0.04 3.20 3.01 1fh3A2 HIS 15 HD2 -0.04 0.03 -0.03 -0.04 6.97 6.87 1fh3A2 HIS 15 HE1 0.01 0.01 -0.12 -0.04 7.75 7.60 1fh3A2 CYS 16 H -0.31 0.75 0.33 -0.55 8.50 8.73 1fh3A2 CYS 16 HA -0.51 0.04 0.64 -0.75 4.58 3.99 1fh3A2 CYS 16 HB2 -0.09 0.13 -0.13 -0.04 2.97 2.85 1fh3A2 CYS 16 HB3 -0.09 0.06 0.07 -0.04 2.97 2.97 1fh3A2 PHE 17 H -0.07 0.17 0.19 -0.55 8.34 8.08 1fh3A2 PHE 17 HA 0.02 0.30 0.91 -0.75 4.62 5.10 1fh3A2 PHE 17 HB2 0.01 -0.20 0.07 -0.04 3.15 2.98 1fh3A2 PHE 17 HB3 0.01 0.17 0.04 -0.04 3.06 3.24 1fh3A2 PHE 17 HD2 0.01 -0.09 -0.00 -0.04 7.28 7.16 1fh3A2 PHE 17 HE2 0.00 0.04 -0.09 -0.04 7.38 7.30 1fh3A2 PHE 17 HZ 0.00 0.06 -0.11 -0.04 7.32 7.23 1fh3A2 PRO 18 HA 0.07 -0.02 0.39 -0.51 4.44 4.37 1fh3A2 PRO 18 HB2 0.06 0.05 0.17 -0.04 2.28 2.53 1fh3A2 PRO 18 HB3 0.05 0.07 0.09 -0.04 2.02 2.19 1fh3A2 PRO 18 HG2 0.06 0.09 0.10 -0.04 2.03 2.24 1fh3A2 PRO 18 HG3 0.04 0.06 0.06 -0.04 2.03 2.16 1fh3A2 PRO 18 HD2 0.13 0.16 0.26 -0.04 3.68 4.18 1fh3A2 PRO 18 HD3 0.05 0.17 0.01 -0.04 3.65 3.83 1fh3A2 GLY 19 H 0.06 0.15 0.12 -0.55 8.43 8.21 1fh3A2 GLY 19 HA2 0.04 0.09 0.48 -0.51 4.01 4.11 1fh3A2 GLY 19 HA3 0.06 0.16 0.70 -0.51 4.01 4.42 1fh3A2 SER 20 H 0.11 0.69 0.13 -0.55 8.46 8.85 1fh3A2 SER 20 HA 0.07 -0.04 0.40 -0.75 4.49 4.18 1fh3A2 SER 20 HB2 0.08 0.28 0.33 -0.04 3.95 4.60 1fh3A2 SER 20 HB3 0.08 -0.07 0.19 -0.04 3.93 4.10 1fh3A2 SER 21 H 0.10 0.16 -0.17 -0.55 8.46 8.00 1fh3A2 SER 21 HA 0.05 0.15 0.19 -0.75 4.49 4.13 1fh3A2 SER 21 HB2 0.04 0.07 -0.03 -0.04 3.95 4.00 1fh3A2 SER 21 HB3 0.04 0.10 0.04 -0.04 3.93 4.07 1fh3A2 GLY 22 H 0.26 0.05 -0.09 -0.55 8.43 8.11 1fh3A2 GLY 22 HA2 0.12 0.17 0.46 -0.51 4.01 4.24 1fh3A2 GLY 22 HA3 0.42 0.06 0.29 -0.51 4.01 4.27 1fh3A2 CYS 23 H 0.03 0.02 -0.11 -0.55 8.50 7.89 1fh3A2 CYS 23 HA -0.15 0.11 0.45 -0.75 4.58 4.24 1fh3A2 CYS 23 HB2 -0.18 -0.02 0.20 -0.04 2.97 2.94 1fh3A2 CYS 23 HB3 -0.06 0.00 0.03 -0.04 2.97 2.90 1fh3A2 ASP 24 H 0.02 0.65 -0.10 -0.55 8.40 8.42 1fh3A2 ASP 24 HA -0.01 0.03 0.45 -0.75 4.63 4.36 1fh3A2 ASP 24 HB2 0.03 0.02 0.02 -0.04 2.71 2.75 1fh3A2 ASP 24 HB3 0.02 0.11 0.05 -0.04 2.70 2.84 1fh3A2 THR 25 H 0.00 0.31 -0.37 -0.55 8.28 7.68 1fh3A2 THR 25 HA -0.01 0.05 0.39 -0.75 4.39 4.06 1fh3A2 THR 25 HB -0.01 0.13 0.19 -0.04 4.32 4.60 1fh3A2 THR 25 HG23 -0.01 -0.01 -0.00 -0.04 1.22 1.16 1fh3A2 LEU 26 H -0.09 0.30 -0.06 -0.55 8.37 7.97 1fh3A2 LEU 26 HA -0.10 0.04 0.40 -0.75 4.35 3.94 1fh3A2 LEU 26 HB2 -0.29 0.02 0.16 -0.04 1.64 1.48 1fh3A2 LEU 26 HB3 -0.35 0.02 -0.02 -0.04 1.64 1.25 1fh3A2 LEU 26 HG -0.89 -0.02 -0.00 -0.04 1.64 0.69 1fh3A2 LEU 26 HD13 -0.14 0.01 -0.00 -0.04 0.93 0.75 1fh3A2 LEU 26 HD23 -0.14 -0.03 -0.05 -0.04 0.89 0.64 1fh3A2 CYS 27 H -0.08 0.73 -0.10 -0.55 8.50 8.51 1fh3A2 CYS 27 HA -0.07 0.01 0.45 -0.75 4.58 4.22 1fh3A2 CYS 27 HB2 -0.06 0.07 0.12 -0.04 2.97 3.05 1fh3A2 CYS 27 HB3 -0.04 0.10 0.06 -0.04 2.97 3.05 1fh3A2 LYS 28 H -0.03 0.58 -0.17 -0.55 8.42 8.25 1fh3A2 LYS 28 HA -0.02 0.14 0.42 -0.75 4.32 4.10 1fh3A2 LYS 28 HB2 -0.01 0.05 0.17 -0.04 1.87 2.04 1fh3A2 LYS 28 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.70 1fh3A2 LYS 28 HG2 -0.01 0.07 0.04 -0.04 1.46 1.52 1fh3A2 LYS 28 HG3 -0.00 -0.10 -0.03 -0.04 1.46 1.28 1fh3A2 LYS 28 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 1fh3A2 LYS 28 HD3 -0.01 0.08 0.02 -0.04 1.68 1.73 1fh3A2 LYS 28 HE2 0.01 -0.09 -0.03 -0.04 2.99 2.84 1fh3A2 LYS 28 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1fh3A2 GLU 29 H -0.03 0.47 -0.09 -0.55 8.60 8.41 1fh3A2 GLU 29 HA -0.01 0.06 0.48 -0.75 4.29 4.06 1fh3A2 GLU 29 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 1fh3A2 GLU 29 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.00 1fh3A2 GLU 29 HG2 -0.03 0.10 0.23 -0.04 2.34 2.60 1fh3A2 GLU 29 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 1fh3A2 LYS 30 H -0.03 0.44 -0.16 -0.55 8.42 8.12 1fh3A2 LYS 30 HA -0.01 0.09 0.69 -0.75 4.32 4.34 1fh3A2 LYS 30 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 1fh3A2 LYS 30 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.75 1fh3A2 LYS 30 HG2 0.01 0.04 0.03 -0.04 1.46 1.51 1fh3A2 LYS 30 HG3 0.05 -0.05 0.02 -0.04 1.46 1.44 1fh3A2 LYS 30 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1fh3A2 LYS 30 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1fh3A2 LYS 30 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 1fh3A2 LYS 30 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1fh3A2 GLY 31 H -0.03 0.28 -0.26 -0.55 8.43 7.88 1fh3A2 GLY 31 HA2 -0.02 0.12 0.20 -0.51 4.01 3.79 1fh3A2 GLY 31 HA3 -0.02 0.05 0.46 -0.51 4.01 3.99 1fh3A2 GLY 32 H -0.05 0.72 0.23 -0.55 8.43 8.79 1fh3A2 GLY 32 HA2 -0.07 0.14 0.78 -0.51 4.01 4.35 1fh3A2 GLY 32 HA3 -0.08 -0.05 0.36 -0.51 4.01 3.73 1fh3A2 THR 33 H -0.04 0.14 0.04 -0.55 8.28 7.87 1fh3A2 THR 33 HA -0.01 0.08 0.28 -0.75 4.39 3.99 1fh3A2 THR 33 HB 0.01 -0.02 -0.06 -0.04 4.32 4.22 1fh3A2 THR 33 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 1fh3A2 SER 34 H -0.01 0.41 0.12 -0.55 8.46 8.43 1fh3A2 SER 34 HA 0.03 0.15 0.31 -0.75 4.49 4.22 1fh3A2 SER 34 HB2 0.11 -0.07 -0.08 -0.04 3.95 3.86 1fh3A2 SER 34 HB3 0.12 -0.01 0.10 -0.04 3.93 4.10 1fh3A2 GLY 35 H 0.07 0.79 0.33 -0.55 8.43 9.08 1fh3A2 GLY 35 HA2 -0.06 -0.03 0.21 -0.51 4.01 3.61 1fh3A2 GLY 35 HA3 -0.06 0.13 0.37 -0.51 4.01 3.95 1fh3A2 HIS 36 H -0.11 0.67 0.38 -0.55 8.41 8.80 1fh3A2 HIS 36 HA 0.05 0.06 0.53 -0.75 4.63 4.51 1fh3A2 HIS 36 HB2 0.03 -0.04 0.17 -0.04 3.26 3.38 1fh3A2 HIS 36 HB3 0.04 0.12 0.08 -0.04 3.20 3.40 1fh3A2 HIS 36 HD2 0.07 0.04 -0.24 -0.04 6.97 6.79 1fh3A2 HIS 36 HE1 -0.54 0.00 -0.11 -0.04 7.75 7.06 1fh3A2 CYS 37 H 0.17 0.09 0.17 -0.55 8.50 8.38 1fh3A2 CYS 37 HA 0.10 0.10 0.79 -0.75 4.58 4.82 1fh3A2 CYS 37 HB2 0.09 0.01 -0.01 -0.04 2.97 3.01 1fh3A2 CYS 37 HB3 0.06 0.13 0.08 -0.04 2.97 3.20 1fh3A2 GLY 38 H 0.18 0.77 0.26 -0.55 8.43 9.10 1fh3A2 GLY 38 HA2 0.22 0.09 0.25 -0.51 4.01 4.06 1fh3A2 GLY 38 HA3 0.39 0.08 0.21 -0.51 4.01 4.18 1fh3A2 PHE 39 H 0.39 0.84 0.27 -0.55 8.34 9.29 1fh3A2 PHE 39 HA -0.03 0.07 0.21 -0.75 4.62 4.12 1fh3A2 PHE 39 HB2 0.01 0.10 -0.09 -0.04 3.15 3.12 1fh3A2 PHE 39 HB3 0.01 0.07 -0.12 -0.04 3.06 2.98 1fh3A2 PHE 39 HD2 -0.06 0.06 -0.13 -0.04 7.28 7.11 1fh3A2 PHE 39 HE2 -0.02 0.01 -0.19 -0.04 7.38 7.14 1fh3A2 PHE 39 HZ -0.00 0.22 -0.63 -0.04 7.32 6.87 1fh3A2 LYS 40 H -0.18 0.13 0.01 -0.55 8.42 7.82 1fh3A2 LYS 40 HA -0.27 0.19 0.80 -0.75 4.32 4.29 1fh3A2 LYS 40 HB2 -0.29 0.05 -0.03 -0.04 1.87 1.56 1fh3A2 LYS 40 HB3 -0.26 0.08 0.12 -0.04 1.79 1.69 1fh3A2 LYS 40 HG2 -0.94 0.04 -0.03 -0.04 1.46 0.48 1fh3A2 LYS 40 HG3 -1.12 -0.15 -0.22 -0.04 1.46 -0.07 1fh3A2 LYS 40 HD2 -0.37 -0.06 -0.00 -0.04 1.69 1.21 1fh3A2 LYS 40 HD3 -0.23 0.01 -0.00 -0.04 1.68 1.42 1fh3A2 LYS 40 HE2 -0.10 0.07 0.03 -0.04 2.99 2.95 1fh3A2 LYS 40 HE3 -0.06 -0.03 0.02 -0.04 2.99 2.88 1fh3A2 VAL 41 H -1.55 -0.16 -0.09 -0.55 8.24 5.89 1fh3A2 VAL 41 HA -1.78 -0.01 0.25 -0.75 4.13 1.83 1fh3A2 VAL 41 HB -0.29 0.22 0.38 -0.04 2.12 2.39 1fh3A2 VAL 41 HG13 -0.18 0.01 -0.04 -0.04 0.97 0.72 1fh3A2 VAL 41 HG23 -0.30 -0.01 -0.18 -0.04 0.95 0.42 1fh3A2 GLY 42 H -0.17 0.27 -0.11 -0.55 8.43 7.87 1fh3A2 GLY 42 HA2 0.01 0.09 0.32 -0.51 4.01 3.92 1fh3A2 GLY 42 HA3 0.10 0.07 0.56 -0.51 4.01 4.23 1fh3A2 HIS 43 H 0.54 0.10 -0.03 -0.55 8.41 8.48 1fh3A2 HIS 43 HA 0.09 0.13 0.24 -0.75 4.63 4.34 1fh3A2 HIS 43 HB2 0.07 -0.06 0.20 -0.04 3.26 3.42 1fh3A2 HIS 43 HB3 0.04 0.04 -0.01 -0.04 3.20 3.23 1fh3A2 HIS 43 HD2 0.05 -0.06 -0.02 -0.04 6.97 6.90 1fh3A2 HIS 43 HE1 0.03 0.20 -0.24 -0.04 7.75 7.70 1fh3A2 GLY 44 H -0.10 0.12 0.15 -0.55 8.43 8.05 1fh3A2 GLY 44 HA2 -0.15 0.17 0.76 -0.51 4.01 4.28 1fh3A2 GLY 44 HA3 -0.26 0.01 0.27 -0.51 4.01 3.53 1fh3A2 LEU 45 H -0.68 0.68 0.43 -0.55 8.37 8.26 1fh3A2 LEU 45 HA -1.49 0.02 0.39 -0.75 4.35 2.51 1fh3A2 LEU 45 HB2 -0.48 0.00 -0.02 -0.04 1.64 1.09 1fh3A2 LEU 45 HB3 -0.36 -0.00 0.21 -0.04 1.64 1.45 1fh3A2 LEU 45 HG -0.18 0.09 0.20 -0.04 1.64 1.71 1fh3A2 LEU 45 HD13 -0.27 0.02 0.12 -0.04 0.93 0.76 1fh3A2 LEU 45 HD23 -0.10 -0.01 0.03 -0.04 0.89 0.76 1fh3A2 ALA 46 H -0.08 0.76 0.41 -0.55 8.40 8.95 1fh3A2 ALA 46 HA -0.05 0.26 0.25 -0.75 4.34 4.05 1fh3A2 ALA 46 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 1fh3A2 CYS 47 H 0.16 0.52 0.23 -0.55 8.50 8.86 1fh3A2 CYS 47 HA 0.14 -0.00 0.38 -0.75 4.58 4.35 1fh3A2 CYS 47 HB2 0.01 0.17 0.08 -0.04 2.97 3.18 1fh3A2 CYS 47 HB3 0.02 -0.05 0.17 -0.04 2.97 3.07 1fh3A2 TRP 48 H 0.09 0.73 0.39 -0.55 7.97 8.63 1fh3A2 TRP 48 HA -0.21 0.11 1.00 -0.75 4.62 4.76 1fh3A2 TRP 48 HB2 -0.42 -0.02 -0.14 -0.04 3.23 2.61 1fh3A2 TRP 48 HB3 -0.73 -0.04 -0.03 -0.04 3.23 2.38 1fh3A2 TRP 48 HD1 -0.56 -0.10 -0.31 -0.04 7.22 6.22 1fh3A2 TRP 48 HE1 -0.09 -0.00 -0.16 -0.04 10.20 9.90 1fh3A2 TRP 48 HE3 -1.42 -0.08 -0.16 -0.04 7.59 5.89 1fh3A2 TRP 48 HZ2 -0.08 0.01 -0.09 -0.04 7.44 7.24 1fh3A2 TRP 48 HZ3 -0.32 -0.03 -0.18 -0.04 7.13 6.57 1fh3A2 TRP 48 HH2 -0.07 0.03 -0.17 -0.04 7.19 6.94 1fh3A2 CYS 49 H -1.24 0.75 0.37 -0.55 8.50 7.83 1fh3A2 CYS 49 HA -0.27 0.11 0.71 -0.75 4.58 4.38 1fh3A2 CYS 49 HB2 -0.30 -0.04 0.07 -0.04 2.97 2.66 1fh3A2 CYS 49 HB3 -0.22 0.26 0.22 -0.04 2.97 3.20 1fh3A2 ASN 50 H -0.16 0.63 0.31 -0.55 8.53 8.76 1fh3A2 ASN 50 HA -0.29 0.10 0.75 -0.75 4.76 4.56 1fh3A2 ASN 50 HB2 0.26 -0.05 -0.07 -0.04 2.88 2.97 1fh3A2 ASN 50 HB3 0.08 -0.01 0.11 -0.04 2.79 2.94 1fh3A2 ASN 50 HD21 0.08 0.04 0.17 -0.04 7.03 7.29 1fh3A2 ASN 50 HD22 0.17 -0.01 0.02 -0.04 7.74 7.88 1fh3A2 ALA 51 H -0.21 0.66 -0.08 -0.55 8.40 8.22 1fh3A2 ALA 51 HA -0.10 0.24 0.34 -0.75 4.34 4.06 1fh3A2 ALA 51 HB3 -0.05 -0.03 0.15 -0.04 1.41 1.45 1fh3A2 LEU 52 H -0.09 0.72 0.35 -0.55 8.37 8.80 1fh3A2 LEU 52 HA -0.07 0.25 -0.20 -0.75 4.35 3.58 1fh3A2 LEU 52 HB2 -0.09 -0.05 -0.09 -0.04 1.64 1.37 1fh3A2 LEU 52 HB3 -0.06 0.10 0.01 -0.04 1.64 1.64 1fh3A2 LEU 52 HG -0.15 0.04 0.11 -0.04 1.64 1.60 1fh3A2 LEU 52 HD13 -0.09 -0.04 -0.12 -0.04 0.93 0.65 1fh3A2 LEU 52 HD23 -0.07 0.00 -0.24 -0.04 0.89 0.55 1fh3A2 PRO 53 HA -0.03 0.17 0.71 -0.51 4.44 4.77 1fh3A2 PRO 53 HB2 -0.02 -0.12 0.04 -0.04 2.28 2.14 1fh3A2 PRO 53 HB3 -0.02 0.03 0.17 -0.04 2.02 2.16 1fh3A2 PRO 53 HG2 -0.02 0.08 0.11 -0.04 2.03 2.16 1fh3A2 PRO 53 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 1fh3A2 PRO 53 HD2 -0.03 0.21 0.22 -0.04 3.68 4.04 1fh3A2 PRO 53 HD3 -0.04 0.35 0.13 -0.04 3.65 4.05 1fh3A2 ASP 54 H -0.02 0.19 0.14 -0.55 8.40 8.16 1fh3A2 ASP 54 HA -0.03 0.20 0.36 -0.75 4.63 4.41 1fh3A2 ASP 54 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.72 1fh3A2 ASP 54 HB3 -0.02 0.01 0.18 -0.04 2.70 2.83 1fh3A2 ASN 55 H -0.02 0.08 -0.59 -0.55 8.53 7.45 1fh3A2 ASN 55 HA -0.02 0.16 0.85 -0.75 4.76 5.00 1fh3A2 ASN 55 HB2 -0.01 -0.02 0.12 -0.04 2.88 2.93 1fh3A2 ASN 55 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 1fh3A2 ASN 55 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.85 1fh3A2 ASN 55 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.68 1fh3A2 VAL 56 H -0.03 0.34 -0.06 -0.55 8.24 7.94 1fh3A2 VAL 56 HA -0.02 0.12 0.77 -0.75 4.13 4.25 1fh3A2 VAL 56 HB -0.04 0.03 -0.06 -0.04 2.12 2.01 1fh3A2 VAL 56 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.96 1fh3A2 VAL 56 HG23 -0.03 0.05 -0.04 -0.04 0.95 0.89 1fh3A2 GLY 57 H -0.04 0.38 0.12 -0.55 8.43 8.34 1fh3A2 GLY 57 HA2 -0.04 0.14 0.61 -0.51 4.01 4.21 1fh3A2 GLY 57 HA3 -0.05 0.06 0.13 -0.51 4.01 3.64 1fh3A2 ILE 58 H -0.04 0.42 0.12 -0.55 8.25 8.20 1fh3A2 ILE 58 HA -0.04 -0.12 0.66 -0.75 4.18 3.93 1fh3A2 ILE 58 HB -0.03 0.02 0.11 -0.04 1.89 1.95 1fh3A2 ILE 58 HG12 -0.04 -0.05 -0.19 -0.04 1.49 1.17 1fh3A2 ILE 58 HG13 -0.02 0.13 -0.21 -0.04 1.21 1.07 1fh3A2 ILE 58 HG23 -0.11 -0.04 -0.44 -0.04 0.93 0.30 1fh3A2 ILE 58 HD13 -0.06 -0.02 -0.17 -0.04 0.88 0.58 1fh3A2 ILE 59 H 0.01 0.29 0.15 -0.55 8.25 8.16 1fh3A2 ILE 59 HA -0.02 0.07 0.50 -0.75 4.18 3.98 1fh3A2 ILE 59 HB 0.02 -0.01 0.01 -0.04 1.89 1.87 1fh3A2 ILE 59 HG12 0.08 0.09 0.11 -0.04 1.49 1.74 1fh3A2 ILE 59 HG13 -0.04 -0.05 0.02 -0.04 1.21 1.11 1fh3A2 ILE 59 HG23 -0.03 0.04 -0.14 -0.04 0.93 0.76 1fh3A2 ILE 59 HD13 -0.05 0.03 -0.05 -0.04 0.88 0.77 1fh3A2 VAL 60 H 0.04 0.18 0.23 -0.55 8.24 8.13 1fh3A2 VAL 60 HA 0.03 0.14 0.85 -0.75 4.13 4.40 1fh3A2 VAL 60 HB 0.05 -0.05 0.21 -0.04 2.12 2.29 1fh3A2 VAL 60 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 1fh3A2 VAL 60 HG23 0.02 0.06 -0.05 -0.04 0.95 0.94 1fh3A2 GLU 61 H 0.03 0.20 0.04 -0.55 8.60 8.33 1fh3A2 GLU 61 HA 0.03 0.07 0.32 -0.75 4.29 3.95 1fh3A2 GLU 61 HB2 0.03 0.02 -0.08 -0.04 2.09 2.01 1fh3A2 GLU 61 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 1fh3A2 GLU 61 HG2 0.01 0.03 -0.02 -0.04 2.34 2.31 1fh3A2 GLU 61 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 1fh3A2 GLY 62 H 0.05 0.14 -0.01 -0.55 8.43 8.06 1fh3A2 GLY 62 HA2 0.24 0.02 0.34 -0.51 4.01 4.11 1fh3A2 GLY 62 HA3 0.07 0.07 0.39 -0.51 4.01 4.04 1fh3A2 GLU 63 H 0.13 0.25 0.16 -0.55 8.60 8.60 1fh3A2 GLU 63 HA -0.02 0.20 0.80 -0.75 4.29 4.51 1fh3A2 GLU 63 HB2 0.02 -0.08 0.02 -0.04 2.09 2.01 1fh3A2 GLU 63 HB3 0.04 0.00 0.22 -0.04 1.99 2.21 1fh3A2 GLU 63 HG2 -0.01 0.02 -0.21 -0.04 2.34 2.10 1fh3A2 GLU 63 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1fh3A2 LYS 64 H 0.09 0.14 0.21 -0.55 8.42 8.30 1fh3A2 LYS 64 HA -0.02 0.23 0.77 -0.75 4.32 4.55 1fh3A2 LYS 64 HB2 -0.01 -0.02 -0.10 -0.04 1.87 1.69 1fh3A2 LYS 64 HB3 0.06 -0.01 -0.07 -0.04 1.79 1.73 1fh3A2 LYS 64 HG2 -0.14 -0.01 -0.04 -0.04 1.46 1.23 1fh3A2 LYS 64 HG3 0.01 0.11 -0.10 -0.04 1.46 1.44 1fh3A2 LYS 64 HD2 -0.04 0.03 0.06 -0.04 1.69 1.70 1fh3A2 LYS 64 HD3 -0.02 0.03 0.11 -0.04 1.68 1.76 1fh3A2 LYS 64 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.83 1fh3A2 LYS 64 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1fh3A2 CYS 65 H 0.09 0.53 0.21 -0.55 8.50 8.78 1fh3A2 CYS 65 HA 0.16 0.24 0.45 -0.75 4.58 4.67 1fh3A2 CYS 65 HB2 0.20 -0.01 0.02 -0.04 2.97 3.14 1fh3A2 CYS 65 HB3 0.09 0.00 0.09 -0.04 2.97 3.11 1fh3A2 HIS 66 H 0.05 0.74 0.13 -0.55 8.41 8.78 1fh3A2 HIS 66 HA -0.00 0.05 0.38 -0.75 4.63 4.30 1fh3A2 HIS 66 HB2 -0.01 0.05 0.09 -0.04 3.26 3.36 1fh3A2 HIS 66 HB3 -0.00 0.07 0.17 -0.04 3.20 3.40 1fh3A2 HIS 66 HD2 -0.00 0.04 0.01 -0.04 6.97 6.97 1fh3A2 HIS 66 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 1fh3A2 SER 67 H 0.02 0.15 0.00 -0.55 8.46 8.09 1fh3A2 SER 67 HA -0.10 0.38 0.47 -0.75 4.49 4.49 1fh3A2 SER 67 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 1fh3A2 SER 67 HB3 -0.05 0.07 0.07 -0.04 3.93 3.96