============================================================================= 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 -0.806 -3.233 6.131 -99.200 -91.000 TYR 14 0.840 -0.235 -1.262 -5.009 -99.200 -91.000 HIS 15 0.900 -4.638 -7.837 -3.918 -99.200 -91.000 PHE 17 1.000 2.174 -10.865 -6.422 -99.200 -91.000 HIS 36 0.900 6.839 -5.373 5.791 -99.200 -91.000 PHE 39 1.000 -5.312 -9.800 5.701 -99.200 -91.000 HIS 43 0.900 -9.834 -3.380 2.030 -99.200 -91.000 TRP 48 1.040 4.739 -1.127 6.308 -99.200 -91.000 TRP6 48 1.020 3.056 -0.470 7.839 -99.200 -91.000 HIS 66 0.900 -12.588 7.205 -1.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A41 VAL 1 HA -0.03 -0.08 0.20 -0.75 4.13 3.46 1fh3A41 VAL 1 HB -0.04 0.03 -0.07 -0.04 2.12 2.01 1fh3A41 VAL 1 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1fh3A41 VAL 1 HG23 -0.01 -0.03 -0.11 -0.04 0.95 0.76 1fh3A41 ARG 2 H -0.06 0.71 0.25 -0.55 8.46 8.81 1fh3A41 ARG 2 HA -0.04 0.18 0.83 -0.75 4.34 4.55 1fh3A41 ARG 2 HB2 -0.09 -0.02 -0.01 -0.04 1.90 1.74 1fh3A41 ARG 2 HB3 -0.05 0.02 -0.05 -0.04 1.80 1.67 1fh3A41 ARG 2 HG2 -0.10 0.03 -0.06 -0.04 1.67 1.50 1fh3A41 ARG 2 HG3 -0.13 -0.08 -0.30 -0.04 1.67 1.12 1fh3A41 ARG 2 HD2 -0.05 -0.06 -0.28 -0.04 3.22 2.78 1fh3A41 ARG 2 HD3 -0.07 0.07 -0.25 -0.04 3.22 2.94 1fh3A41 ASP 3 H -0.10 0.52 0.20 -0.55 8.40 8.47 1fh3A41 ASP 3 HA -0.31 0.11 0.73 -0.75 4.63 4.40 1fh3A41 ASP 3 HB2 0.06 0.00 0.09 -0.04 2.71 2.82 1fh3A41 ASP 3 HB3 0.07 0.03 0.14 -0.04 2.70 2.90 1fh3A41 GLY 4 H -1.05 0.68 0.27 -0.55 8.43 7.79 1fh3A41 GLY 4 HA2 -0.54 0.07 0.25 -0.51 4.01 3.28 1fh3A41 GLY 4 HA3 -0.35 0.09 0.39 -0.51 4.01 3.62 1fh3A41 TYR 5 H -0.07 0.14 0.15 -0.55 8.29 7.96 1fh3A41 TYR 5 HA -0.25 0.13 0.93 -0.75 4.56 4.62 1fh3A41 TYR 5 HB2 -0.07 -0.05 0.05 -0.04 3.06 2.95 1fh3A41 TYR 5 HB3 -0.07 0.05 -0.05 -0.04 2.98 2.87 1fh3A41 TYR 5 HD2 0.12 0.00 -0.36 -0.04 7.15 6.87 1fh3A41 TYR 5 HE2 0.16 0.06 -0.36 -0.04 6.85 6.67 1fh3A41 ILE 6 H -0.08 0.83 0.32 -0.55 8.25 8.77 1fh3A41 ILE 6 HA -0.06 0.13 0.79 -0.75 4.18 4.28 1fh3A41 ILE 6 HB -0.16 0.00 -0.09 -0.04 1.89 1.60 1fh3A41 ILE 6 HG12 0.26 0.06 -0.05 -0.04 1.49 1.72 1fh3A41 ILE 6 HG13 -0.01 0.06 0.04 -0.04 1.21 1.26 1fh3A41 ILE 6 HG23 -0.12 -0.02 -0.25 -0.04 0.93 0.49 1fh3A41 ILE 6 HD13 -0.09 -0.00 -0.09 -0.04 0.88 0.66 1fh3A41 ALA 7 H 0.05 0.90 0.32 -0.55 8.40 9.11 1fh3A41 ALA 7 HA -0.11 0.01 0.31 -0.75 4.34 3.80 1fh3A41 ALA 7 HB3 -0.13 -0.03 -0.46 -0.04 1.41 0.75 1fh3A41 GLN 8 H -0.25 0.81 0.13 -0.55 8.47 8.61 1fh3A41 GLN 8 HA -0.11 0.16 0.72 -0.75 4.36 4.38 1fh3A41 GLN 8 HB2 -0.22 0.11 0.09 -0.04 2.15 2.08 1fh3A41 GLN 8 HB3 -0.13 0.08 -0.11 -0.04 2.02 1.82 1fh3A41 GLN 8 HG2 -0.16 -0.03 0.00 -0.04 2.40 2.17 1fh3A41 GLN 8 HG3 -0.11 0.03 0.07 -0.04 2.39 2.34 1fh3A41 GLN 8 HE21 -0.60 0.14 -0.05 -0.04 6.97 6.41 1fh3A41 GLN 8 HE22 -2.02 -0.09 -0.12 -0.04 7.69 5.42 1fh3A41 PRO 9 HA -0.12 -0.01 0.37 -0.51 4.44 4.18 1fh3A41 PRO 9 HB2 -0.08 -0.02 0.18 -0.04 2.28 2.32 1fh3A41 PRO 9 HB3 -0.08 0.02 0.06 -0.04 2.02 1.98 1fh3A41 PRO 9 HG2 -0.05 0.06 0.13 -0.04 2.03 2.13 1fh3A41 PRO 9 HG3 -0.05 -0.01 0.15 -0.04 2.03 2.08 1fh3A41 PRO 9 HD2 -0.07 0.06 0.25 -0.04 3.68 3.88 1fh3A41 PRO 9 HD3 -0.05 0.27 0.27 -0.04 3.65 4.09 1fh3A41 GLU 10 H -0.30 0.84 0.35 -0.55 8.60 8.94 1fh3A41 GLU 10 HA -0.16 0.11 0.48 -0.75 4.29 3.97 1fh3A41 GLU 10 HB2 -1.16 0.06 0.08 -0.04 2.09 1.02 1fh3A41 GLU 10 HB3 -0.27 0.00 -0.09 -0.04 1.99 1.60 1fh3A41 GLU 10 HG2 -0.22 -0.04 -0.09 -0.04 2.34 1.94 1fh3A41 GLU 10 HG3 -0.16 0.01 -0.06 -0.04 2.34 2.09 1fh3A41 ASN 11 H -0.10 0.73 0.15 -0.55 8.53 8.76 1fh3A41 ASN 11 HA -0.09 -0.06 0.25 -0.75 4.76 4.11 1fh3A41 ASN 11 HB2 0.05 -0.04 -0.22 -0.04 2.88 2.62 1fh3A41 ASN 11 HB3 0.09 0.21 -0.31 -0.04 2.79 2.73 1fh3A41 ASN 11 HD21 0.13 0.03 -0.41 -0.04 7.03 6.74 1fh3A41 ASN 11 HD22 0.14 -0.04 -0.06 -0.04 7.74 7.74 1fh3A41 CYS 12 H -0.13 0.43 -0.59 -0.55 8.50 7.66 1fh3A41 CYS 12 HA -0.07 0.07 0.84 -0.75 4.58 4.66 1fh3A41 CYS 12 HB2 -0.13 -0.03 -0.07 -0.04 2.97 2.70 1fh3A41 CYS 12 HB3 -0.10 0.02 0.01 -0.04 2.97 2.86 1fh3A41 VAL 13 H -0.20 0.21 0.10 -0.55 8.24 7.80 1fh3A41 VAL 13 HA -0.23 -0.06 0.17 -0.75 4.13 3.26 1fh3A41 VAL 13 HB -0.30 0.06 0.35 -0.04 2.12 2.19 1fh3A41 VAL 13 HG13 -0.76 0.01 0.04 -0.04 0.97 0.22 1fh3A41 VAL 13 HG23 -0.20 -0.02 0.14 -0.04 0.95 0.83 1fh3A41 TYR 14 H -0.08 0.09 0.28 -0.55 8.29 8.02 1fh3A41 TYR 14 HA -0.09 0.21 0.78 -0.75 4.56 4.70 1fh3A41 TYR 14 HB2 -0.10 0.11 -0.02 -0.04 3.06 3.00 1fh3A41 TYR 14 HB3 -0.09 0.04 0.06 -0.04 2.98 2.96 1fh3A41 TYR 14 HD2 -0.06 -0.06 -0.20 -0.04 7.15 6.79 1fh3A41 TYR 14 HE2 -0.04 0.04 -0.12 -0.04 6.85 6.70 1fh3A41 HIS 15 H 0.19 0.69 0.24 -0.55 8.41 8.99 1fh3A41 HIS 15 HA 0.08 0.05 0.18 -0.75 4.63 4.19 1fh3A41 HIS 15 HB2 0.05 -0.03 -0.13 -0.04 3.26 3.12 1fh3A41 HIS 15 HB3 0.09 0.03 0.08 -0.04 3.20 3.35 1fh3A41 HIS 15 HD2 0.12 -0.01 -0.14 -0.04 6.97 6.89 1fh3A41 HIS 15 HE1 0.04 0.01 -0.09 -0.04 7.75 7.67 1fh3A41 CYS 16 H 0.06 0.83 0.29 -0.55 8.50 9.13 1fh3A41 CYS 16 HA -0.40 0.05 0.55 -0.75 4.58 4.03 1fh3A41 CYS 16 HB2 -0.04 0.09 -0.21 -0.04 2.97 2.77 1fh3A41 CYS 16 HB3 0.04 0.04 -0.04 -0.04 2.97 2.98 1fh3A41 PHE 17 H -0.11 0.13 0.11 -0.55 8.34 7.92 1fh3A41 PHE 17 HA 0.06 0.30 0.89 -0.75 4.62 5.11 1fh3A41 PHE 17 HB2 0.04 -0.19 0.08 -0.04 3.15 3.04 1fh3A41 PHE 17 HB3 0.03 0.16 0.04 -0.04 3.06 3.25 1fh3A41 PHE 17 HD2 0.04 0.01 -0.07 -0.04 7.28 7.22 1fh3A41 PHE 17 HE2 0.04 0.05 -0.10 -0.04 7.38 7.33 1fh3A41 PHE 17 HZ 0.05 0.07 -0.10 -0.04 7.32 7.30 1fh3A41 PRO 18 HA 0.10 -0.04 0.33 -0.51 4.44 4.32 1fh3A41 PRO 18 HB2 0.07 0.06 0.14 -0.04 2.28 2.51 1fh3A41 PRO 18 HB3 0.07 0.07 0.07 -0.04 2.02 2.19 1fh3A41 PRO 18 HG2 0.07 0.10 0.09 -0.04 2.03 2.24 1fh3A41 PRO 18 HG3 0.09 0.04 0.03 -0.04 2.03 2.15 1fh3A41 PRO 18 HD2 0.17 0.15 0.25 -0.04 3.68 4.21 1fh3A41 PRO 18 HD3 0.15 0.21 -0.04 -0.04 3.65 3.93 1fh3A41 GLY 19 H 0.08 0.17 0.07 -0.55 8.43 8.19 1fh3A41 GLY 19 HA2 0.05 0.09 0.49 -0.51 4.01 4.13 1fh3A41 GLY 19 HA3 0.07 0.16 0.61 -0.51 4.01 4.34 1fh3A41 SER 20 H 0.10 0.73 0.10 -0.55 8.46 8.84 1fh3A41 SER 20 HA 0.05 -0.03 0.37 -0.75 4.49 4.12 1fh3A41 SER 20 HB2 0.06 0.26 0.34 -0.04 3.95 4.57 1fh3A41 SER 20 HB3 0.06 -0.04 0.18 -0.04 3.93 4.09 1fh3A41 SER 21 H 0.08 0.18 -0.34 -0.55 8.46 7.83 1fh3A41 SER 21 HA 0.05 0.14 0.17 -0.75 4.49 4.08 1fh3A41 SER 21 HB2 0.11 -0.02 0.05 -0.04 3.95 4.05 1fh3A41 SER 21 HB3 0.06 0.08 0.03 -0.04 3.93 4.06 1fh3A41 GLY 22 H 0.16 0.09 -0.09 -0.55 8.43 8.04 1fh3A41 GLY 22 HA2 0.09 0.15 0.42 -0.51 4.01 4.16 1fh3A41 GLY 22 HA3 0.17 0.06 0.30 -0.51 4.01 4.03 1fh3A41 CYS 23 H -0.10 0.16 -0.07 -0.55 8.50 7.95 1fh3A41 CYS 23 HA -0.21 0.09 0.44 -0.75 4.58 4.15 1fh3A41 CYS 23 HB2 -0.24 -0.06 0.19 -0.04 2.97 2.81 1fh3A41 CYS 23 HB3 -0.11 0.03 0.03 -0.04 2.97 2.88 1fh3A41 ASP 24 H -0.03 0.43 -0.24 -0.55 8.40 8.01 1fh3A41 ASP 24 HA -0.02 0.05 0.35 -0.75 4.63 4.26 1fh3A41 ASP 24 HB2 0.02 -0.02 -0.08 -0.04 2.71 2.58 1fh3A41 ASP 24 HB3 0.01 0.13 0.04 -0.04 2.70 2.84 1fh3A41 THR 25 H -0.01 0.30 -0.18 -0.55 8.28 7.84 1fh3A41 THR 25 HA -0.01 0.07 0.50 -0.75 4.39 4.19 1fh3A41 THR 25 HB 0.00 -0.00 -0.02 -0.04 4.32 4.25 1fh3A41 THR 25 HG23 0.01 -0.00 0.04 -0.04 1.22 1.22 1fh3A41 LEU 26 H -0.08 0.34 -0.09 -0.55 8.37 7.99 1fh3A41 LEU 26 HA -0.07 0.04 0.31 -0.75 4.35 3.88 1fh3A41 LEU 26 HB2 -0.34 -0.00 0.13 -0.04 1.64 1.40 1fh3A41 LEU 26 HB3 -0.35 0.00 -0.01 -0.04 1.64 1.25 1fh3A41 LEU 26 HG -0.08 0.20 0.06 -0.04 1.64 1.78 1fh3A41 LEU 26 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.71 1fh3A41 LEU 26 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 1fh3A41 CYS 27 H -0.15 0.82 -0.06 -0.55 8.50 8.55 1fh3A41 CYS 27 HA -0.16 -0.02 0.38 -0.75 4.58 4.02 1fh3A41 CYS 27 HB2 -0.13 -0.00 0.08 -0.04 2.97 2.88 1fh3A41 CYS 27 HB3 -0.06 0.10 0.03 -0.04 2.97 2.99 1fh3A41 LYS 28 H -0.05 0.39 -0.25 -0.55 8.42 7.95 1fh3A41 LYS 28 HA -0.03 0.25 0.44 -0.75 4.32 4.23 1fh3A41 LYS 28 HB2 -0.02 0.07 0.18 -0.04 1.87 2.06 1fh3A41 LYS 28 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 1fh3A41 LYS 28 HG2 -0.01 0.03 0.06 -0.04 1.46 1.49 1fh3A41 LYS 28 HG3 -0.02 0.20 0.09 -0.04 1.46 1.69 1fh3A41 LYS 28 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1fh3A41 LYS 28 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1fh3A41 LYS 28 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1fh3A41 LYS 28 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 1fh3A41 GLU 29 H -0.03 0.46 -0.09 -0.55 8.60 8.39 1fh3A41 GLU 29 HA -0.01 0.07 0.43 -0.75 4.29 4.02 1fh3A41 GLU 29 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 1fh3A41 GLU 29 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 1fh3A41 GLU 29 HG2 -0.03 0.11 0.15 -0.04 2.34 2.53 1fh3A41 GLU 29 HG3 -0.00 0.03 -0.08 -0.04 2.34 2.25 1fh3A41 LYS 30 H -0.04 0.41 -0.23 -0.55 8.42 8.00 1fh3A41 LYS 30 HA -0.00 0.07 0.71 -0.75 4.32 4.34 1fh3A41 LYS 30 HB2 -0.06 0.04 0.08 -0.04 1.87 1.89 1fh3A41 LYS 30 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.75 1fh3A41 LYS 30 HG2 -0.00 0.10 0.01 -0.04 1.46 1.53 1fh3A41 LYS 30 HG3 0.04 -0.11 -0.05 -0.04 1.46 1.29 1fh3A41 LYS 30 HD2 0.04 0.05 0.01 -0.04 1.69 1.76 1fh3A41 LYS 30 HD3 0.14 -0.07 -0.02 -0.04 1.68 1.69 1fh3A41 LYS 30 HE2 0.17 -0.02 0.01 -0.04 2.99 3.12 1fh3A41 LYS 30 HE3 0.04 0.02 0.08 -0.04 2.99 3.09 1fh3A41 GLY 31 H -0.04 0.26 -0.33 -0.55 8.43 7.78 1fh3A41 GLY 31 HA2 -0.02 0.10 0.25 -0.51 4.01 3.82 1fh3A41 GLY 31 HA3 -0.03 0.05 0.55 -0.51 4.01 4.07 1fh3A41 GLY 32 H -0.05 0.72 0.22 -0.55 8.43 8.77 1fh3A41 GLY 32 HA2 -0.05 0.34 0.74 -0.51 4.01 4.53 1fh3A41 GLY 32 HA3 -0.07 -0.13 0.23 -0.51 4.01 3.53 1fh3A41 THR 33 H -0.02 0.41 0.24 -0.55 8.28 8.36 1fh3A41 THR 33 HA -0.01 0.12 0.54 -0.75 4.39 4.29 1fh3A41 THR 33 HB -0.00 -0.07 0.17 -0.04 4.32 4.37 1fh3A41 THR 33 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.10 1fh3A41 SER 34 H 0.01 0.53 -0.03 -0.55 8.46 8.42 1fh3A41 SER 34 HA 0.04 0.08 0.11 -0.75 4.49 3.97 1fh3A41 SER 34 HB2 0.10 -0.09 -0.04 -0.04 3.95 3.87 1fh3A41 SER 34 HB3 0.09 -0.04 0.05 -0.04 3.93 3.99 1fh3A41 GLY 35 H 0.13 0.72 0.28 -0.55 8.43 9.01 1fh3A41 GLY 35 HA2 0.26 -0.02 0.18 -0.51 4.01 3.92 1fh3A41 GLY 35 HA3 0.04 0.09 0.36 -0.51 4.01 3.98 1fh3A41 HIS 36 H 0.04 0.67 0.33 -0.55 8.41 8.90 1fh3A41 HIS 36 HA 0.02 0.02 0.46 -0.75 4.63 4.38 1fh3A41 HIS 36 HB2 0.01 -0.07 0.18 -0.04 3.26 3.35 1fh3A41 HIS 36 HB3 0.02 0.14 0.02 -0.04 3.20 3.35 1fh3A41 HIS 36 HD2 0.17 -0.12 -0.46 -0.04 6.97 6.52 1fh3A41 HIS 36 HE1 -0.39 -0.02 -0.10 -0.04 7.75 7.21 1fh3A41 CYS 37 H 0.12 0.11 0.16 -0.55 8.50 8.34 1fh3A41 CYS 37 HA 0.03 0.12 0.83 -0.75 4.58 4.80 1fh3A41 CYS 37 HB2 0.09 0.01 -0.05 -0.04 2.97 2.99 1fh3A41 CYS 37 HB3 0.10 0.12 0.06 -0.04 2.97 3.20 1fh3A41 GLY 38 H 0.19 0.87 0.41 -0.55 8.43 9.35 1fh3A41 GLY 38 HA2 0.14 0.08 0.32 -0.51 4.01 4.04 1fh3A41 GLY 38 HA3 0.14 0.06 0.25 -0.51 4.01 3.95 1fh3A41 PHE 39 H 0.25 0.67 0.24 -0.55 8.34 8.94 1fh3A41 PHE 39 HA -0.05 0.05 0.40 -0.75 4.62 4.26 1fh3A41 PHE 39 HB2 0.05 0.07 0.00 -0.04 3.15 3.23 1fh3A41 PHE 39 HB3 0.03 0.03 0.00 -0.04 3.06 3.08 1fh3A41 PHE 39 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1fh3A41 PHE 39 HE2 0.02 0.15 -0.18 -0.04 7.38 7.34 1fh3A41 PHE 39 HZ 0.02 0.09 -0.12 -0.04 7.32 7.27 1fh3A41 LYS 40 H -0.94 0.11 0.01 -0.55 8.42 7.05 1fh3A41 LYS 40 HA -0.05 0.08 0.16 -0.75 4.32 3.75 1fh3A41 LYS 40 HB2 -0.04 0.03 0.20 -0.04 1.87 2.01 1fh3A41 LYS 40 HB3 0.02 0.12 0.34 -0.04 1.79 2.23 1fh3A41 LYS 40 HG2 0.05 -0.07 -0.39 -0.04 1.46 1.01 1fh3A41 LYS 40 HG3 -0.16 -0.01 -0.08 -0.04 1.46 1.16 1fh3A41 LYS 40 HD2 0.25 -0.02 -0.08 -0.04 1.69 1.81 1fh3A41 LYS 40 HD3 0.07 0.02 0.00 -0.04 1.68 1.72 1fh3A41 LYS 40 HE2 0.05 0.00 -0.02 -0.04 2.99 2.99 1fh3A41 LYS 40 HE3 0.05 0.02 0.04 -0.04 2.99 3.06 1fh3A41 VAL 41 H -1.93 0.19 0.13 -0.55 8.24 6.08 1fh3A41 VAL 41 HA -0.38 0.27 0.73 -0.75 4.13 4.00 1fh3A41 VAL 41 HB -0.54 0.05 -0.13 -0.04 2.12 1.46 1fh3A41 VAL 41 HG13 -0.24 0.02 -0.09 -0.04 0.97 0.62 1fh3A41 VAL 41 HG23 -1.05 0.02 -0.15 -0.04 0.95 -0.28 1fh3A41 GLY 42 H 0.02 0.16 -0.12 -0.55 8.43 7.95 1fh3A41 GLY 42 HA2 0.07 0.15 0.63 -0.51 4.01 4.35 1fh3A41 GLY 42 HA3 -0.06 0.03 0.38 -0.51 4.01 3.85 1fh3A41 HIS 43 H 0.22 0.71 0.13 -0.55 8.41 8.92 1fh3A41 HIS 43 HA 0.05 0.14 0.49 -0.75 4.63 4.55 1fh3A41 HIS 43 HB2 -0.05 0.00 -0.03 -0.04 3.26 3.15 1fh3A41 HIS 43 HB3 0.00 -0.06 0.28 -0.04 3.20 3.38 1fh3A41 HIS 43 HD2 -0.01 -0.02 0.20 -0.04 6.97 7.09 1fh3A41 HIS 43 HE1 -0.05 0.00 0.07 -0.04 7.75 7.73 1fh3A41 GLY 44 H 0.25 0.17 0.21 -0.55 8.43 8.51 1fh3A41 GLY 44 HA2 0.22 0.08 0.47 -0.51 4.01 4.27 1fh3A41 GLY 44 HA3 0.36 0.04 0.39 -0.51 4.01 4.29 1fh3A41 LEU 45 H 0.08 0.73 0.29 -0.55 8.37 8.93 1fh3A41 LEU 45 HA 0.49 0.00 0.20 -0.75 4.35 4.29 1fh3A41 LEU 45 HB2 0.31 0.18 0.13 -0.04 1.64 2.22 1fh3A41 LEU 45 HB3 0.29 -0.07 0.07 -0.04 1.64 1.89 1fh3A41 LEU 45 HG 0.36 0.03 0.30 -0.04 1.64 2.29 1fh3A41 LEU 45 HD13 0.18 -0.00 0.10 -0.04 0.93 1.16 1fh3A41 LEU 45 HD23 0.16 -0.00 0.08 -0.04 0.89 1.08 1fh3A41 ALA 46 H 0.10 0.83 0.34 -0.55 8.40 9.11 1fh3A41 ALA 46 HA -0.10 0.15 0.25 -0.75 4.34 3.88 1fh3A41 ALA 46 HB3 -0.15 0.04 -0.01 -0.04 1.41 1.25 1fh3A41 CYS 47 H 0.14 0.50 0.24 -0.55 8.50 8.83 1fh3A41 CYS 47 HA 0.12 0.14 0.94 -0.75 4.58 5.03 1fh3A41 CYS 47 HB2 -0.03 0.06 -0.31 -0.04 2.97 2.65 1fh3A41 CYS 47 HB3 -0.08 -0.00 -0.02 -0.04 2.97 2.82 1fh3A41 TRP 48 H -0.03 0.61 0.35 -0.55 7.97 8.35 1fh3A41 TRP 48 HA -0.52 0.13 0.94 -0.75 4.62 4.42 1fh3A41 TRP 48 HB2 -0.82 -0.05 -0.12 -0.04 3.23 2.20 1fh3A41 TRP 48 HB3 -0.83 -0.03 -0.05 -0.04 3.23 2.28 1fh3A41 TRP 48 HD1 0.05 -0.11 -0.46 -0.04 7.22 6.67 1fh3A41 TRP 48 HE1 -0.01 -0.04 -0.20 -0.04 10.20 9.90 1fh3A41 TRP 48 HE3 -1.76 -0.08 -0.25 -0.04 7.59 5.46 1fh3A41 TRP 48 HZ2 -0.05 -0.01 -0.10 -0.04 7.44 7.25 1fh3A41 TRP 48 HZ3 -0.13 -0.03 -0.21 -0.04 7.13 6.71 1fh3A41 TRP 48 HH2 -0.04 0.03 -0.16 -0.04 7.19 6.97 1fh3A41 CYS 49 H -1.15 0.71 0.36 -0.55 8.50 7.87 1fh3A41 CYS 49 HA -0.10 0.12 0.68 -0.75 4.58 4.52 1fh3A41 CYS 49 HB2 -0.29 -0.06 -0.06 -0.04 2.97 2.53 1fh3A41 CYS 49 HB3 -0.18 0.09 -0.04 -0.04 2.97 2.79 1fh3A41 ASN 50 H -0.04 0.83 0.27 -0.55 8.53 9.05 1fh3A41 ASN 50 HA -0.12 0.07 0.97 -0.75 4.76 4.93 1fh3A41 ASN 50 HB2 0.32 -0.07 -0.19 -0.04 2.88 2.91 1fh3A41 ASN 50 HB3 0.11 0.03 -0.10 -0.04 2.79 2.79 1fh3A41 ASN 50 HD21 0.09 0.04 -0.10 -0.04 7.03 7.01 1fh3A41 ASN 50 HD22 0.14 0.00 -0.04 -0.04 7.74 7.80 1fh3A41 ALA 51 H -0.05 0.24 0.23 -0.55 8.40 8.27 1fh3A41 ALA 51 HA -0.03 0.11 0.34 -0.75 4.34 4.01 1fh3A41 ALA 51 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 1fh3A41 LEU 52 H -0.09 0.44 0.14 -0.55 8.37 8.31 1fh3A41 LEU 52 HA -0.06 0.42 0.76 -0.75 4.35 4.71 1fh3A41 LEU 52 HB2 -0.12 -0.11 -0.08 -0.04 1.64 1.29 1fh3A41 LEU 52 HB3 -0.08 0.12 -0.08 -0.04 1.64 1.55 1fh3A41 LEU 52 HG -0.14 -0.12 -0.32 -0.04 1.64 1.02 1fh3A41 LEU 52 HD13 -0.16 -0.03 -0.20 -0.04 0.93 0.50 1fh3A41 LEU 52 HD23 -0.07 0.06 -0.37 -0.04 0.89 0.46 1fh3A41 PRO 53 HA -0.03 0.12 0.56 -0.51 4.44 4.59 1fh3A41 PRO 53 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.22 1fh3A41 PRO 53 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 1fh3A41 PRO 53 HG2 -0.03 -0.07 0.05 -0.04 2.03 1.95 1fh3A41 PRO 53 HG3 -0.02 0.08 0.12 -0.04 2.03 2.16 1fh3A41 PRO 53 HD2 -0.04 0.10 0.25 -0.04 3.68 3.95 1fh3A41 PRO 53 HD3 -0.03 0.44 0.33 -0.04 3.65 4.35 1fh3A41 ASP 54 H -0.02 0.19 0.10 -0.55 8.40 8.12 1fh3A41 ASP 54 HA -0.03 0.18 0.38 -0.75 4.63 4.41 1fh3A41 ASP 54 HB2 -0.02 -0.01 0.16 -0.04 2.71 2.80 1fh3A41 ASP 54 HB3 -0.02 0.01 0.18 -0.04 2.70 2.83 1fh3A41 ASN 55 H -0.03 0.29 -0.73 -0.55 8.53 7.52 1fh3A41 ASN 55 HA -0.02 0.15 0.72 -0.75 4.76 4.86 1fh3A41 ASN 55 HB2 -0.02 -0.02 0.13 -0.04 2.88 2.93 1fh3A41 ASN 55 HB3 -0.02 -0.04 -0.02 -0.04 2.79 2.68 1fh3A41 ASN 55 HD21 -0.02 -0.03 -0.22 -0.04 7.03 6.73 1fh3A41 ASN 55 HD22 -0.02 0.07 -0.08 -0.04 7.74 7.67 1fh3A41 VAL 56 H -0.03 0.28 0.15 -0.55 8.24 8.09 1fh3A41 VAL 56 HA -0.03 0.16 0.86 -0.75 4.13 4.37 1fh3A41 VAL 56 HB -0.05 -0.04 -0.06 -0.04 2.12 1.92 1fh3A41 VAL 56 HG13 -0.03 0.02 0.04 -0.04 0.97 0.96 1fh3A41 VAL 56 HG23 -0.03 0.04 0.01 -0.04 0.95 0.92 1fh3A41 GLY 57 H -0.04 0.50 0.25 -0.55 8.43 8.60 1fh3A41 GLY 57 HA2 -0.05 0.14 0.69 -0.51 4.01 4.28 1fh3A41 GLY 57 HA3 -0.05 -0.00 0.25 -0.51 4.01 3.69 1fh3A41 ILE 58 H -0.06 0.18 -0.07 -0.55 8.25 7.75 1fh3A41 ILE 58 HA -0.06 0.18 0.51 -0.75 4.18 4.06 1fh3A41 ILE 58 HB -0.08 0.15 0.22 -0.04 1.89 2.14 1fh3A41 ILE 58 HG12 -0.07 -0.02 -0.14 -0.04 1.49 1.22 1fh3A41 ILE 58 HG13 -0.06 0.21 0.01 -0.04 1.21 1.32 1fh3A41 ILE 58 HG23 -0.08 0.02 -0.31 -0.04 0.93 0.51 1fh3A41 ILE 58 HD13 -0.14 0.00 -0.15 -0.04 0.88 0.55 1fh3A41 ILE 59 H -0.06 0.29 0.08 -0.55 8.25 8.02 1fh3A41 ILE 59 HA -0.05 0.01 0.61 -0.75 4.18 3.99 1fh3A41 ILE 59 HB -0.01 -0.01 0.01 -0.04 1.89 1.85 1fh3A41 ILE 59 HG12 -0.02 0.22 -0.16 -0.04 1.49 1.50 1fh3A41 ILE 59 HG13 0.02 -0.06 -0.07 -0.04 1.21 1.05 1fh3A41 ILE 59 HG23 -0.02 0.00 -0.07 -0.04 0.93 0.80 1fh3A41 ILE 59 HD13 -0.14 0.00 -0.23 -0.04 0.88 0.47 1fh3A41 VAL 60 H 0.01 0.86 0.38 -0.55 8.24 8.94 1fh3A41 VAL 60 HA 0.02 0.11 0.38 -0.75 4.13 3.88 1fh3A41 VAL 60 HB 0.04 -0.05 -0.17 -0.04 2.12 1.91 1fh3A41 VAL 60 HG13 0.19 0.01 -0.25 -0.04 0.97 0.88 1fh3A41 VAL 60 HG23 0.04 0.03 0.03 -0.04 0.95 1.01 1fh3A41 GLU 61 H 0.03 0.68 0.24 -0.55 8.60 9.01 1fh3A41 GLU 61 HA 0.05 0.08 0.00 -0.75 4.29 3.67 1fh3A41 GLU 61 HB2 0.06 0.14 0.12 -0.04 2.09 2.37 1fh3A41 GLU 61 HB3 0.03 0.00 -0.02 -0.04 1.99 1.96 1fh3A41 GLU 61 HG2 0.01 -0.15 0.20 -0.04 2.34 2.36 1fh3A41 GLU 61 HG3 0.05 0.21 0.21 -0.04 2.34 2.77 1fh3A41 GLY 62 H 0.01 0.17 0.22 -0.55 8.43 8.28 1fh3A41 GLY 62 HA2 -0.01 0.02 0.37 -0.51 4.01 3.89 1fh3A41 GLY 62 HA3 -0.00 0.15 0.76 -0.51 4.01 4.41 1fh3A41 GLU 63 H 0.01 0.52 0.29 -0.55 8.60 8.86 1fh3A41 GLU 63 HA -0.03 0.09 0.46 -0.75 4.29 4.05 1fh3A41 GLU 63 HB2 -0.05 0.07 -0.56 -0.04 2.09 1.51 1fh3A41 GLU 63 HB3 0.01 0.05 -0.22 -0.04 1.99 1.80 1fh3A41 GLU 63 HG2 -0.15 0.00 0.03 -0.04 2.34 2.19 1fh3A41 GLU 63 HG3 -0.14 0.02 0.06 -0.04 2.34 2.24 1fh3A41 LYS 64 H 0.06 0.63 0.17 -0.55 8.42 8.72 1fh3A41 LYS 64 HA 0.11 0.11 0.67 -0.75 4.32 4.45 1fh3A41 LYS 64 HB2 0.01 -0.03 -0.19 -0.04 1.87 1.62 1fh3A41 LYS 64 HB3 0.04 0.11 0.06 -0.04 1.79 1.97 1fh3A41 LYS 64 HG2 -0.01 0.01 0.10 -0.04 1.46 1.51 1fh3A41 LYS 64 HG3 0.06 -0.05 0.23 -0.04 1.46 1.67 1fh3A41 LYS 64 HD2 -0.06 0.06 0.28 -0.04 1.69 1.93 1fh3A41 LYS 64 HD3 -0.06 -0.02 0.06 -0.04 1.68 1.62 1fh3A41 LYS 64 HE2 -0.17 -0.04 0.11 -0.04 2.99 2.85 1fh3A41 LYS 64 HE3 -0.58 -0.01 0.19 -0.04 2.99 2.55 1fh3A41 CYS 65 H 0.12 0.06 0.18 -0.55 8.50 8.31 1fh3A41 CYS 65 HA 0.06 0.19 0.30 -0.75 4.58 4.37 1fh3A41 CYS 65 HB2 0.05 0.05 0.16 -0.04 2.97 3.19 1fh3A41 CYS 65 HB3 0.06 -0.07 0.17 -0.04 2.97 3.09 1fh3A41 HIS 66 H -0.06 0.81 0.45 -0.55 8.41 9.06 1fh3A41 HIS 66 HA -0.01 0.08 0.54 -0.75 4.63 4.49 1fh3A41 HIS 66 HB2 -0.01 -0.00 0.10 -0.04 3.26 3.31 1fh3A41 HIS 66 HB3 -0.00 0.03 -0.08 -0.04 3.20 3.10 1fh3A41 HIS 66 HD2 -0.00 0.36 0.03 -0.04 6.97 7.32 1fh3A41 HIS 66 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.60 1fh3A41 SER 67 H 0.06 0.82 0.05 -0.55 8.46 8.85 1fh3A41 SER 67 HA -0.11 0.11 0.17 -0.75 4.49 3.91 1fh3A41 SER 67 HB2 -0.08 0.10 -0.05 -0.04 3.95 3.88 1fh3A41 SER 67 HB3 -0.03 -0.07 0.01 -0.04 3.93 3.80