============================================================================= 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 -0.687 -2.840 6.354 -99.200 -91.000 TYR 14 0.840 -0.629 -1.070 -5.552 -99.200 -91.000 HIS 15 0.900 -5.587 -7.704 -3.577 -99.200 -91.000 PHE 17 1.000 1.765 -9.995 -7.041 -99.200 -91.000 HIS 36 0.900 8.967 -3.720 5.791 -99.200 -91.000 PHE 39 1.000 -3.992 -4.737 6.851 -99.200 -91.000 HIS 43 0.900 -10.133 -1.883 1.142 -99.200 -91.000 TRP 48 1.040 4.874 -1.235 6.384 -99.200 -91.000 TRP6 48 1.020 3.297 -0.269 7.860 -99.200 -91.000 HIS 66 0.900 -13.103 6.499 -2.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A4 VAL 1 HA -0.05 -0.09 0.24 -0.75 4.13 3.48 1fh3A4 VAL 1 HB -0.07 0.05 0.00 -0.04 2.12 2.06 1fh3A4 VAL 1 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.69 1fh3A4 VAL 1 HG23 -0.04 -0.03 -0.10 -0.04 0.95 0.74 1fh3A4 ARG 2 H -0.09 0.71 0.24 -0.55 8.46 8.77 1fh3A4 ARG 2 HA -0.08 0.19 0.81 -0.75 4.34 4.51 1fh3A4 ARG 2 HB2 -0.12 0.02 -0.06 -0.04 1.90 1.70 1fh3A4 ARG 2 HB3 -0.08 0.02 -0.02 -0.04 1.80 1.68 1fh3A4 ARG 2 HG2 -0.16 -0.11 -0.30 -0.04 1.67 1.06 1fh3A4 ARG 2 HG3 -0.14 -0.05 -0.28 -0.04 1.67 1.15 1fh3A4 ARG 2 HD2 -0.07 -0.07 -0.30 -0.04 3.22 2.74 1fh3A4 ARG 2 HD3 -0.09 0.04 -0.23 -0.04 3.22 2.89 1fh3A4 ASP 3 H -0.16 0.61 0.21 -0.55 8.40 8.51 1fh3A4 ASP 3 HA -0.45 0.11 0.57 -0.75 4.63 4.11 1fh3A4 ASP 3 HB2 -0.06 0.00 0.11 -0.04 2.71 2.72 1fh3A4 ASP 3 HB3 -0.27 0.06 0.19 -0.04 2.70 2.64 1fh3A4 GLY 4 H -1.08 0.72 0.26 -0.55 8.43 7.78 1fh3A4 GLY 4 HA2 -0.46 0.07 0.27 -0.51 4.01 3.38 1fh3A4 GLY 4 HA3 -0.31 0.09 0.35 -0.51 4.01 3.63 1fh3A4 TYR 5 H -0.02 0.16 0.16 -0.55 8.29 8.04 1fh3A4 TYR 5 HA -0.10 0.11 0.95 -0.75 4.56 4.77 1fh3A4 TYR 5 HB2 0.00 -0.05 0.11 -0.04 3.06 3.08 1fh3A4 TYR 5 HB3 0.06 0.04 -0.03 -0.04 2.98 3.00 1fh3A4 TYR 5 HD2 -0.02 0.05 -0.31 -0.04 7.15 6.84 1fh3A4 TYR 5 HE2 -0.28 0.02 -0.21 -0.04 6.85 6.34 1fh3A4 ILE 6 H 0.07 0.71 0.22 -0.55 8.25 8.70 1fh3A4 ILE 6 HA -0.05 0.10 0.62 -0.75 4.18 4.10 1fh3A4 ILE 6 HB -0.08 -0.01 -0.15 -0.04 1.89 1.60 1fh3A4 ILE 6 HG12 0.12 0.24 -0.12 -0.04 1.49 1.69 1fh3A4 ILE 6 HG13 -0.02 0.01 -0.11 -0.04 1.21 1.05 1fh3A4 ILE 6 HG23 0.12 -0.02 -0.24 -0.04 0.93 0.75 1fh3A4 ILE 6 HD13 0.07 -0.00 -0.13 -0.04 0.88 0.78 1fh3A4 ALA 7 H -0.07 0.30 -0.02 -0.55 8.40 8.06 1fh3A4 ALA 7 HA -0.20 0.02 0.10 -0.75 4.34 3.50 1fh3A4 ALA 7 HB3 -0.12 0.03 -0.44 -0.04 1.41 0.85 1fh3A4 GLN 8 H -0.18 0.51 -0.07 -0.55 8.47 8.19 1fh3A4 GLN 8 HA -0.21 0.17 0.63 -0.75 4.36 4.19 1fh3A4 GLN 8 HB2 -0.21 -0.05 -0.23 -0.04 2.15 1.62 1fh3A4 GLN 8 HB3 -0.17 0.10 0.01 -0.04 2.02 1.93 1fh3A4 GLN 8 HG2 -0.44 0.05 -0.06 -0.04 2.40 1.91 1fh3A4 GLN 8 HG3 -0.93 -0.08 -0.53 -0.04 2.39 0.81 1fh3A4 GLN 8 HE21 -0.26 0.02 -0.07 -0.04 6.97 6.61 1fh3A4 GLN 8 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.55 1fh3A4 PRO 9 HA -0.10 0.10 0.54 -0.51 4.44 4.46 1fh3A4 PRO 9 HB2 -0.08 -0.01 0.07 -0.04 2.28 2.21 1fh3A4 PRO 9 HB3 -0.08 0.04 0.09 -0.04 2.02 2.02 1fh3A4 PRO 9 HG2 -0.05 0.06 0.08 -0.04 2.03 2.08 1fh3A4 PRO 9 HG3 -0.06 0.04 0.04 -0.04 2.03 2.01 1fh3A4 PRO 9 HD2 -0.09 0.11 0.22 -0.04 3.68 3.88 1fh3A4 PRO 9 HD3 -0.09 0.15 0.12 -0.04 3.65 3.79 1fh3A4 GLU 10 H -0.27 0.71 0.49 -0.55 8.60 8.98 1fh3A4 GLU 10 HA -0.16 -0.02 0.41 -0.75 4.29 3.77 1fh3A4 GLU 10 HB2 -0.88 0.03 -0.13 -0.04 2.09 1.07 1fh3A4 GLU 10 HB3 -0.36 0.02 0.03 -0.04 1.99 1.63 1fh3A4 GLU 10 HG2 -0.15 -0.05 -0.05 -0.04 2.34 2.05 1fh3A4 GLU 10 HG3 -0.15 -0.04 -0.02 -0.04 2.34 2.08 1fh3A4 ASN 11 H -0.15 0.80 0.33 -0.55 8.53 8.96 1fh3A4 ASN 11 HA 0.00 0.20 0.35 -0.75 4.76 4.56 1fh3A4 ASN 11 HB2 0.22 0.07 0.24 -0.04 2.88 3.36 1fh3A4 ASN 11 HB3 0.33 0.01 0.17 -0.04 2.79 3.26 1fh3A4 ASN 11 HD21 0.20 0.63 0.14 -0.04 7.03 7.96 1fh3A4 ASN 11 HD22 0.29 0.35 0.20 -0.04 7.74 8.54 1fh3A4 CYS 12 H -0.01 0.38 0.20 -0.55 8.50 8.52 1fh3A4 CYS 12 HA 0.15 -0.00 0.21 -0.75 4.58 4.18 1fh3A4 CYS 12 HB2 -0.07 0.06 -0.24 -0.04 2.97 2.68 1fh3A4 CYS 12 HB3 -0.10 0.15 0.05 -0.04 2.97 3.03 1fh3A4 VAL 13 H -0.08 0.63 0.31 -0.55 8.24 8.54 1fh3A4 VAL 13 HA -0.14 0.07 0.34 -0.75 4.13 3.64 1fh3A4 VAL 13 HB -0.15 0.16 0.34 -0.04 2.12 2.43 1fh3A4 VAL 13 HG13 -0.64 -0.09 -0.05 -0.04 0.97 0.15 1fh3A4 VAL 13 HG23 -0.10 -0.02 -0.06 -0.04 0.95 0.73 1fh3A4 TYR 14 H 0.08 0.14 0.27 -0.55 8.29 8.23 1fh3A4 TYR 14 HA 0.05 0.19 0.78 -0.75 4.56 4.82 1fh3A4 TYR 14 HB2 -0.01 0.16 0.03 -0.04 3.06 3.20 1fh3A4 TYR 14 HB3 -0.02 0.05 0.06 -0.04 2.98 3.03 1fh3A4 TYR 14 HD2 0.01 -0.05 -0.08 -0.04 7.15 6.99 1fh3A4 TYR 14 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1fh3A4 HIS 15 H 0.18 0.42 0.17 -0.55 8.41 8.64 1fh3A4 HIS 15 HA 0.04 0.20 0.48 -0.75 4.63 4.60 1fh3A4 HIS 15 HB2 0.08 -0.05 -0.05 -0.04 3.26 3.20 1fh3A4 HIS 15 HB3 0.05 0.06 -0.01 -0.04 3.20 3.26 1fh3A4 HIS 15 HD2 0.07 -0.02 0.06 -0.04 6.97 7.04 1fh3A4 HIS 15 HE1 0.06 -0.06 -0.09 -0.04 7.75 7.61 1fh3A4 CYS 16 H 0.02 0.56 0.18 -0.55 8.50 8.71 1fh3A4 CYS 16 HA -0.33 0.07 0.68 -0.75 4.58 4.25 1fh3A4 CYS 16 HB2 0.00 0.10 -0.07 -0.04 2.97 2.96 1fh3A4 CYS 16 HB3 0.01 0.01 0.01 -0.04 2.97 2.97 1fh3A4 PHE 17 H -0.28 0.17 0.09 -0.55 8.34 7.77 1fh3A4 PHE 17 HA 0.05 0.25 0.81 -0.75 4.62 4.98 1fh3A4 PHE 17 HB2 0.02 -0.13 0.03 -0.04 3.15 3.04 1fh3A4 PHE 17 HB3 0.03 0.10 0.03 -0.04 3.06 3.17 1fh3A4 PHE 17 HD2 0.03 0.00 -0.08 -0.04 7.28 7.19 1fh3A4 PHE 17 HE2 0.01 0.05 -0.08 -0.04 7.38 7.31 1fh3A4 PHE 17 HZ -0.01 0.06 -0.06 -0.04 7.32 7.26 1fh3A4 PRO 18 HA 0.07 -0.01 0.19 -0.51 4.44 4.18 1fh3A4 PRO 18 HB2 0.07 0.02 0.21 -0.04 2.28 2.53 1fh3A4 PRO 18 HB3 0.06 0.03 0.08 -0.04 2.02 2.14 1fh3A4 PRO 18 HG2 0.08 0.06 0.09 -0.04 2.03 2.21 1fh3A4 PRO 18 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 1fh3A4 PRO 18 HD2 0.15 0.12 0.20 -0.04 3.68 4.11 1fh3A4 PRO 18 HD3 0.13 0.29 -0.10 -0.04 3.65 3.92 1fh3A4 GLY 19 H 0.06 0.71 0.47 -0.55 8.43 9.12 1fh3A4 GLY 19 HA2 0.05 0.07 0.41 -0.51 4.01 4.03 1fh3A4 GLY 19 HA3 0.07 0.06 0.35 -0.51 4.01 3.98 1fh3A4 SER 20 H 0.05 0.20 0.20 -0.55 8.46 8.36 1fh3A4 SER 20 HA 0.05 0.17 0.67 -0.75 4.49 4.62 1fh3A4 SER 20 HB2 0.04 0.03 0.06 -0.04 3.95 4.05 1fh3A4 SER 20 HB3 0.06 0.10 0.10 -0.04 3.93 4.15 1fh3A4 SER 21 H 0.06 0.11 0.05 -0.55 8.46 8.14 1fh3A4 SER 21 HA 0.05 0.10 0.12 -0.75 4.49 4.00 1fh3A4 SER 21 HB2 0.13 0.05 0.01 -0.04 3.95 4.10 1fh3A4 SER 21 HB3 0.06 0.09 0.06 -0.04 3.93 4.10 1fh3A4 GLY 22 H 0.09 0.13 -0.12 -0.55 8.43 7.98 1fh3A4 GLY 22 HA2 0.09 0.13 0.45 -0.51 4.01 4.16 1fh3A4 GLY 22 HA3 -0.35 0.01 0.33 -0.51 4.01 3.49 1fh3A4 CYS 23 H -0.10 0.12 -0.11 -0.55 8.50 7.87 1fh3A4 CYS 23 HA -0.17 0.07 0.39 -0.75 4.58 4.12 1fh3A4 CYS 23 HB2 0.02 0.06 0.06 -0.04 2.97 3.06 1fh3A4 CYS 23 HB3 0.01 0.07 0.12 -0.04 2.97 3.12 1fh3A4 ASP 24 H -0.00 0.68 -0.05 -0.55 8.40 8.49 1fh3A4 ASP 24 HA 0.00 0.03 0.35 -0.75 4.63 4.25 1fh3A4 ASP 24 HB2 0.03 0.01 -0.03 -0.04 2.71 2.68 1fh3A4 ASP 24 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 1fh3A4 THR 25 H -0.01 0.44 -0.23 -0.55 8.28 7.93 1fh3A4 THR 25 HA -0.01 0.02 0.36 -0.75 4.39 4.00 1fh3A4 THR 25 HB -0.02 0.12 0.21 -0.04 4.32 4.59 1fh3A4 THR 25 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1fh3A4 LEU 26 H -0.12 0.55 0.00 -0.55 8.37 8.25 1fh3A4 LEU 26 HA -0.11 0.02 0.30 -0.75 4.35 3.80 1fh3A4 LEU 26 HB2 -0.34 0.00 0.13 -0.04 1.64 1.40 1fh3A4 LEU 26 HB3 -0.62 -0.00 -0.00 -0.04 1.64 0.98 1fh3A4 LEU 26 HG -0.25 0.12 0.12 -0.04 1.64 1.58 1fh3A4 LEU 26 HD13 -0.69 -0.06 -0.06 -0.04 0.93 0.08 1fh3A4 LEU 26 HD23 -0.32 -0.01 -0.00 -0.04 0.89 0.51 1fh3A4 CYS 27 H -0.08 0.77 -0.04 -0.55 8.50 8.60 1fh3A4 CYS 27 HA -0.03 0.01 0.40 -0.75 4.58 4.21 1fh3A4 CYS 27 HB2 -0.05 0.02 0.10 -0.04 2.97 3.00 1fh3A4 CYS 27 HB3 -0.04 0.06 0.06 -0.04 2.97 3.01 1fh3A4 LYS 28 H -0.03 0.60 -0.11 -0.55 8.42 8.33 1fh3A4 LYS 28 HA -0.02 0.16 0.43 -0.75 4.32 4.13 1fh3A4 LYS 28 HB2 -0.01 0.05 0.17 -0.04 1.87 2.04 1fh3A4 LYS 28 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 1fh3A4 LYS 28 HG2 -0.01 0.09 0.03 -0.04 1.46 1.52 1fh3A4 LYS 28 HG3 -0.01 0.06 0.07 -0.04 1.46 1.53 1fh3A4 LYS 28 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.52 1fh3A4 LYS 28 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1fh3A4 LYS 28 HE2 0.00 0.05 -0.00 -0.04 2.99 2.99 1fh3A4 LYS 28 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1fh3A4 GLU 29 H -0.02 0.59 -0.06 -0.55 8.60 8.57 1fh3A4 GLU 29 HA -0.00 0.02 0.36 -0.75 4.29 3.91 1fh3A4 GLU 29 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 1fh3A4 GLU 29 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 1fh3A4 GLU 29 HG2 -0.01 0.13 0.15 -0.04 2.34 2.56 1fh3A4 GLU 29 HG3 0.02 0.02 -0.14 -0.04 2.34 2.21 1fh3A4 LYS 30 H -0.00 0.28 -0.60 -0.55 8.42 7.54 1fh3A4 LYS 30 HA 0.01 0.12 0.82 -0.75 4.32 4.52 1fh3A4 LYS 30 HB2 0.03 0.05 0.07 -0.04 1.87 1.98 1fh3A4 LYS 30 HB3 0.01 -0.08 0.15 -0.04 1.79 1.83 1fh3A4 LYS 30 HG2 0.08 0.12 -0.05 -0.04 1.46 1.57 1fh3A4 LYS 30 HG3 0.13 -0.05 0.01 -0.04 1.46 1.51 1fh3A4 LYS 30 HD2 0.03 -0.03 0.05 -0.04 1.69 1.69 1fh3A4 LYS 30 HD3 0.03 0.15 -0.17 -0.04 1.68 1.66 1fh3A4 LYS 30 HE2 0.09 -0.03 0.01 -0.04 2.99 3.02 1fh3A4 LYS 30 HE3 0.05 -0.03 -0.00 -0.04 2.99 2.96 1fh3A4 GLY 31 H -0.02 0.40 -0.18 -0.55 8.43 8.09 1fh3A4 GLY 31 HA2 -0.02 0.06 0.30 -0.51 4.01 3.83 1fh3A4 GLY 31 HA3 -0.03 0.01 0.39 -0.51 4.01 3.88 1fh3A4 GLY 32 H -0.04 0.59 0.12 -0.55 8.43 8.56 1fh3A4 GLY 32 HA2 -0.08 0.30 0.84 -0.51 4.01 4.56 1fh3A4 GLY 32 HA3 -0.09 -0.11 0.21 -0.51 4.01 3.51 1fh3A4 THR 33 H -0.08 0.56 0.35 -0.55 8.28 8.56 1fh3A4 THR 33 HA -0.03 0.04 0.39 -0.75 4.39 4.04 1fh3A4 THR 33 HB -0.04 0.05 0.14 -0.04 4.32 4.42 1fh3A4 THR 33 HG23 -0.01 -0.04 0.04 -0.04 1.22 1.17 1fh3A4 SER 34 H -0.10 0.53 0.17 -0.55 8.46 8.52 1fh3A4 SER 34 HA -0.03 0.10 0.25 -0.75 4.49 4.06 1fh3A4 SER 34 HB2 -0.10 -0.09 -0.05 -0.04 3.95 3.67 1fh3A4 SER 34 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.88 1fh3A4 GLY 35 H -0.05 0.49 0.21 -0.55 8.43 8.53 1fh3A4 GLY 35 HA2 -0.12 0.14 0.83 -0.51 4.01 4.36 1fh3A4 GLY 35 HA3 -0.04 0.04 0.21 -0.51 4.01 3.72 1fh3A4 HIS 36 H 0.18 0.68 0.28 -0.55 8.41 9.01 1fh3A4 HIS 36 HA 0.07 0.12 0.77 -0.75 4.63 4.84 1fh3A4 HIS 36 HB2 0.14 -0.01 -0.08 -0.04 3.26 3.27 1fh3A4 HIS 36 HB3 0.01 0.04 0.18 -0.04 3.20 3.39 1fh3A4 HIS 36 HD2 0.06 0.19 -0.04 -0.04 6.97 7.13 1fh3A4 HIS 36 HE1 0.06 0.02 -0.12 -0.04 7.75 7.67 1fh3A4 CYS 37 H 0.16 0.79 0.39 -0.55 8.50 9.29 1fh3A4 CYS 37 HA 0.22 0.07 0.75 -0.75 4.58 4.86 1fh3A4 CYS 37 HB2 0.08 0.03 -0.05 -0.04 2.97 2.99 1fh3A4 CYS 37 HB3 0.08 0.01 -0.00 -0.04 2.97 3.02 1fh3A4 GLY 38 H 0.17 0.16 0.06 -0.55 8.43 8.28 1fh3A4 GLY 38 HA2 0.09 0.03 0.39 -0.51 4.01 4.01 1fh3A4 GLY 38 HA3 0.06 0.19 0.88 -0.51 4.01 4.63 1fh3A4 PHE 39 H 0.16 0.79 0.38 -0.55 8.34 9.12 1fh3A4 PHE 39 HA -0.03 0.14 0.29 -0.75 4.62 4.27 1fh3A4 PHE 39 HB2 -0.34 0.10 -0.15 -0.04 3.15 2.72 1fh3A4 PHE 39 HB3 -0.22 -0.09 0.04 -0.04 3.06 2.75 1fh3A4 PHE 39 HD2 -0.39 -0.02 -0.09 -0.04 7.28 6.74 1fh3A4 PHE 39 HE2 -0.21 0.04 -0.08 -0.04 7.38 7.10 1fh3A4 PHE 39 HZ -0.09 0.05 -0.07 -0.04 7.32 7.17 1fh3A4 LYS 40 H 0.10 0.17 0.10 -0.55 8.42 8.23 1fh3A4 LYS 40 HA -0.06 0.17 0.54 -0.75 4.32 4.21 1fh3A4 LYS 40 HB2 -0.00 0.01 0.02 -0.04 1.87 1.86 1fh3A4 LYS 40 HB3 -0.02 0.05 0.20 -0.04 1.79 1.97 1fh3A4 LYS 40 HG2 0.04 0.12 -0.13 -0.04 1.46 1.45 1fh3A4 LYS 40 HG3 0.05 -0.04 -0.21 -0.04 1.46 1.23 1fh3A4 LYS 40 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1fh3A4 LYS 40 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1fh3A4 LYS 40 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1fh3A4 LYS 40 HE3 0.00 0.01 0.06 -0.04 2.99 3.02 1fh3A4 VAL 41 H -0.93 0.15 0.09 -0.55 8.24 6.99 1fh3A4 VAL 41 HA -0.35 0.29 0.59 -0.75 4.13 3.91 1fh3A4 VAL 41 HB -0.50 0.01 0.04 -0.04 2.12 1.63 1fh3A4 VAL 41 HG13 -0.13 0.04 0.06 -0.04 0.97 0.90 1fh3A4 VAL 41 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.65 1fh3A4 GLY 42 H -0.43 0.29 0.02 -0.55 8.43 7.76 1fh3A4 GLY 42 HA2 -0.10 0.04 0.34 -0.51 4.01 3.79 1fh3A4 GLY 42 HA3 -0.53 0.09 0.72 -0.51 4.01 3.78 1fh3A4 HIS 43 H -0.19 0.12 -0.04 -0.55 8.41 7.75 1fh3A4 HIS 43 HA -0.08 0.21 0.65 -0.75 4.63 4.66 1fh3A4 HIS 43 HB2 -0.05 -0.01 0.03 -0.04 3.26 3.19 1fh3A4 HIS 43 HB3 -0.01 0.03 -0.04 -0.04 3.20 3.13 1fh3A4 HIS 43 HD2 -0.02 0.12 -0.64 -0.04 6.97 6.38 1fh3A4 HIS 43 HE1 0.04 -0.03 -0.45 -0.04 7.75 7.26 1fh3A4 GLY 44 H -0.13 0.31 -0.03 -0.55 8.43 8.03 1fh3A4 GLY 44 HA2 -0.10 0.07 0.29 -0.51 4.01 3.76 1fh3A4 GLY 44 HA3 -0.00 0.04 0.38 -0.51 4.01 3.92 1fh3A4 LEU 45 H -0.34 0.37 -0.00 -0.55 8.37 7.85 1fh3A4 LEU 45 HA -0.24 -0.03 0.27 -0.75 4.35 3.59 1fh3A4 LEU 45 HB2 0.01 0.02 0.03 -0.04 1.64 1.65 1fh3A4 LEU 45 HB3 -0.06 0.00 -0.14 -0.04 1.64 1.40 1fh3A4 LEU 45 HG 0.00 0.02 0.13 -0.04 1.64 1.74 1fh3A4 LEU 45 HD13 0.05 -0.02 0.07 -0.04 0.93 0.98 1fh3A4 LEU 45 HD23 -0.07 0.03 0.13 -0.04 0.89 0.94 1fh3A4 ALA 46 H 0.10 0.45 0.22 -0.55 8.40 8.62 1fh3A4 ALA 46 HA -0.02 0.34 0.20 -0.75 4.34 4.11 1fh3A4 ALA 46 HB3 0.14 0.03 0.01 -0.04 1.41 1.54 1fh3A4 CYS 47 H 0.20 0.46 0.22 -0.55 8.50 8.83 1fh3A4 CYS 47 HA 0.18 0.11 0.96 -0.75 4.58 5.07 1fh3A4 CYS 47 HB2 0.10 0.04 0.05 -0.04 2.97 3.12 1fh3A4 CYS 47 HB3 0.05 0.14 0.09 -0.04 2.97 3.20 1fh3A4 TRP 48 H 0.26 0.67 0.24 -0.55 7.97 8.59 1fh3A4 TRP 48 HA -0.16 0.14 1.00 -0.75 4.62 4.84 1fh3A4 TRP 48 HB2 -0.28 0.03 -0.19 -0.04 3.23 2.74 1fh3A4 TRP 48 HB3 -0.02 -0.15 -0.26 -0.04 3.23 2.76 1fh3A4 TRP 48 HD1 -0.37 -0.11 -0.45 -0.04 7.22 6.26 1fh3A4 TRP 48 HE1 -0.14 -0.03 -0.23 -0.04 10.20 9.75 1fh3A4 TRP 48 HE3 -2.03 -0.07 -0.22 -0.04 7.59 5.23 1fh3A4 TRP 48 HZ2 -0.13 -0.02 -0.06 -0.04 7.44 7.19 1fh3A4 TRP 48 HZ3 -0.60 -0.04 -0.18 -0.04 7.13 6.26 1fh3A4 TRP 48 HH2 -0.19 0.02 -0.14 -0.04 7.19 6.85 1fh3A4 CYS 49 H -1.20 0.68 0.34 -0.55 8.50 7.78 1fh3A4 CYS 49 HA -0.29 0.16 0.79 -0.75 4.58 4.48 1fh3A4 CYS 49 HB2 -0.34 -0.04 -0.10 -0.04 2.97 2.46 1fh3A4 CYS 49 HB3 -0.25 0.08 -0.11 -0.04 2.97 2.65 1fh3A4 ASN 50 H -0.26 0.80 0.26 -0.55 8.53 8.78 1fh3A4 ASN 50 HA -0.33 0.07 0.95 -0.75 4.76 4.70 1fh3A4 ASN 50 HB2 -0.00 -0.06 -0.13 -0.04 2.88 2.64 1fh3A4 ASN 50 HB3 -0.03 0.03 -0.03 -0.04 2.79 2.71 1fh3A4 ASN 50 HD21 0.02 0.05 -0.09 -0.04 7.03 6.97 1fh3A4 ASN 50 HD22 0.10 0.00 -0.02 -0.04 7.74 7.78 1fh3A4 ALA 51 H -0.16 0.18 0.19 -0.55 8.40 8.07 1fh3A4 ALA 51 HA -0.10 0.16 0.38 -0.75 4.34 4.03 1fh3A4 ALA 51 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1fh3A4 LEU 52 H -0.14 0.56 0.22 -0.55 8.37 8.47 1fh3A4 LEU 52 HA -0.08 0.39 0.78 -0.75 4.35 4.68 1fh3A4 LEU 52 HB2 -0.14 -0.11 -0.07 -0.04 1.64 1.28 1fh3A4 LEU 52 HB3 -0.09 0.15 -0.08 -0.04 1.64 1.57 1fh3A4 LEU 52 HG -0.18 -0.14 -0.28 -0.04 1.64 1.00 1fh3A4 LEU 52 HD13 -0.14 -0.03 -0.24 -0.04 0.93 0.48 1fh3A4 LEU 52 HD23 -0.07 0.07 -0.32 -0.04 0.89 0.52 1fh3A4 PRO 53 HA -0.04 0.14 0.58 -0.51 4.44 4.61 1fh3A4 PRO 53 HB2 -0.03 -0.06 -0.00 -0.04 2.28 2.14 1fh3A4 PRO 53 HB3 -0.03 0.02 0.13 -0.04 2.02 2.09 1fh3A4 PRO 53 HG2 -0.03 0.06 0.08 -0.04 2.03 2.10 1fh3A4 PRO 53 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 1fh3A4 PRO 53 HD2 -0.05 0.15 0.22 -0.04 3.68 3.96 1fh3A4 PRO 53 HD3 -0.05 0.44 0.24 -0.04 3.65 4.24 1fh3A4 ASP 54 H -0.03 0.20 0.12 -0.55 8.40 8.14 1fh3A4 ASP 54 HA -0.05 0.17 0.17 -0.75 4.63 4.17 1fh3A4 ASP 54 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 1fh3A4 ASP 54 HB3 -0.03 0.01 0.15 -0.04 2.70 2.79 1fh3A4 ASN 55 H -0.03 0.09 -0.85 -0.55 8.53 7.19 1fh3A4 ASN 55 HA -0.03 0.16 0.73 -0.75 4.76 4.88 1fh3A4 ASN 55 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.93 1fh3A4 ASN 55 HB3 -0.02 -0.03 -0.04 -0.04 2.79 2.65 1fh3A4 ASN 55 HD21 -0.02 0.01 -0.21 -0.04 7.03 6.77 1fh3A4 ASN 55 HD22 -0.02 0.03 -0.11 -0.04 7.74 7.60 1fh3A4 VAL 56 H -0.04 0.35 -0.12 -0.55 8.24 7.87 1fh3A4 VAL 56 HA -0.04 0.13 0.81 -0.75 4.13 4.28 1fh3A4 VAL 56 HB -0.06 -0.02 -0.09 -0.04 2.12 1.90 1fh3A4 VAL 56 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 1fh3A4 VAL 56 HG23 -0.04 0.05 -0.05 -0.04 0.95 0.86 1fh3A4 GLY 57 H -0.06 0.17 0.00 -0.55 8.43 8.00 1fh3A4 GLY 57 HA2 -0.05 0.19 0.71 -0.51 4.01 4.35 1fh3A4 GLY 57 HA3 -0.06 -0.01 0.08 -0.51 4.01 3.50 1fh3A4 ILE 58 H -0.05 0.20 -0.08 -0.55 8.25 7.78 1fh3A4 ILE 58 HA -0.07 -0.10 0.64 -0.75 4.18 3.89 1fh3A4 ILE 58 HB -0.06 0.18 0.14 -0.04 1.89 2.11 1fh3A4 ILE 58 HG12 -0.06 0.04 -0.14 -0.04 1.49 1.29 1fh3A4 ILE 58 HG13 -0.03 0.17 -0.21 -0.04 1.21 1.10 1fh3A4 ILE 58 HG23 -0.10 0.02 -0.48 -0.04 0.93 0.33 1fh3A4 ILE 58 HD13 -0.09 -0.03 -0.07 -0.04 0.88 0.64 1fh3A4 ILE 59 H 0.00 0.30 0.10 -0.55 8.25 8.10 1fh3A4 ILE 59 HA 0.01 0.09 0.60 -0.75 4.18 4.13 1fh3A4 ILE 59 HB 0.10 -0.01 0.03 -0.04 1.89 1.96 1fh3A4 ILE 59 HG12 0.12 0.17 0.07 -0.04 1.49 1.81 1fh3A4 ILE 59 HG13 0.20 -0.08 -0.02 -0.04 1.21 1.27 1fh3A4 ILE 59 HG23 0.10 0.00 -0.24 -0.04 0.93 0.74 1fh3A4 ILE 59 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 1fh3A4 VAL 60 H 0.07 0.09 0.31 -0.55 8.24 8.17 1fh3A4 VAL 60 HA 0.04 0.15 0.81 -0.75 4.13 4.39 1fh3A4 VAL 60 HB 0.11 -0.06 0.28 -0.04 2.12 2.41 1fh3A4 VAL 60 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.96 1fh3A4 VAL 60 HG23 0.04 0.06 0.14 -0.04 0.95 1.15 1fh3A4 GLU 61 H 0.13 0.30 0.27 -0.55 8.60 8.76 1fh3A4 GLU 61 HA 0.09 0.16 0.61 -0.75 4.29 4.40 1fh3A4 GLU 61 HB2 0.06 0.07 -0.23 -0.04 2.09 1.94 1fh3A4 GLU 61 HB3 0.06 -0.06 -0.08 -0.04 1.99 1.87 1fh3A4 GLU 61 HG2 0.03 0.01 -0.12 -0.04 2.34 2.23 1fh3A4 GLU 61 HG3 0.06 -0.10 0.06 -0.04 2.34 2.31 1fh3A4 GLY 62 H 0.10 0.20 0.03 -0.55 8.43 8.22 1fh3A4 GLY 62 HA2 0.30 0.10 0.57 -0.51 4.01 4.47 1fh3A4 GLY 62 HA3 0.12 0.01 0.44 -0.51 4.01 4.07 1fh3A4 GLU 63 H 0.07 0.43 -0.38 -0.55 8.60 8.18 1fh3A4 GLU 63 HA -0.08 0.17 0.81 -0.75 4.29 4.43 1fh3A4 GLU 63 HB2 -0.01 -0.04 -0.16 -0.04 2.09 1.84 1fh3A4 GLU 63 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 1fh3A4 GLU 63 HG2 -0.06 0.03 -0.07 -0.04 2.34 2.19 1fh3A4 GLU 63 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.26 1fh3A4 LYS 64 H -0.06 0.33 0.19 -0.55 8.42 8.33 1fh3A4 LYS 64 HA -0.25 0.15 0.87 -0.75 4.32 4.33 1fh3A4 LYS 64 HB2 -0.09 0.01 -0.21 -0.04 1.87 1.55 1fh3A4 LYS 64 HB3 -0.07 -0.02 -0.02 -0.04 1.79 1.64 1fh3A4 LYS 64 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1fh3A4 LYS 64 HG3 -0.01 0.29 0.01 -0.04 1.46 1.71 1fh3A4 LYS 64 HD2 -0.07 -0.06 0.15 -0.04 1.69 1.67 1fh3A4 LYS 64 HD3 -0.05 0.00 0.03 -0.04 1.68 1.62 1fh3A4 LYS 64 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1fh3A4 LYS 64 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1fh3A4 CYS 65 H 0.02 0.12 0.15 -0.55 8.50 8.25 1fh3A4 CYS 65 HA 0.23 0.09 0.38 -0.75 4.58 4.53 1fh3A4 CYS 65 HB2 0.24 -0.09 0.07 -0.04 2.97 3.15 1fh3A4 CYS 65 HB3 0.11 -0.03 0.09 -0.04 2.97 3.09 1fh3A4 HIS 66 H 0.08 0.80 0.46 -0.55 8.41 9.20 1fh3A4 HIS 66 HA 0.01 0.06 0.30 -0.75 4.63 4.25 1fh3A4 HIS 66 HB2 0.00 0.03 0.14 -0.04 3.26 3.40 1fh3A4 HIS 66 HB3 0.01 0.12 0.02 -0.04 3.20 3.30 1fh3A4 HIS 66 HD2 0.00 0.01 -0.08 -0.04 6.97 6.86 1fh3A4 HIS 66 HE1 0.01 0.05 -0.16 -0.04 7.75 7.61 1fh3A4 SER 67 H 0.03 0.88 0.08 -0.55 8.46 8.91 1fh3A4 SER 67 HA -0.22 0.06 0.29 -0.75 4.49 3.87 1fh3A4 SER 67 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.89 1fh3A4 SER 67 HB3 -0.06 0.04 0.01 -0.04 3.93 3.88