============================================================================= 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 -0.927 -3.077 7.151 -99.200 -91.000 TYR 14 0.840 -0.616 -1.420 -5.431 -99.200 -91.000 HIS 15 0.900 -5.773 -6.706 -4.083 -99.200 -91.000 PHE 17 1.000 1.949 -9.602 -7.674 -99.200 -91.000 HIS 36 0.900 7.122 -5.696 5.338 -99.200 -91.000 PHE 39 1.000 -5.800 -8.514 5.080 -99.200 -91.000 HIS 43 0.900 -9.402 -1.668 2.387 -99.200 -91.000 TRP 48 1.040 5.088 -1.766 6.431 -99.200 -91.000 TRP6 48 1.020 3.562 -0.905 8.024 -99.200 -91.000 HIS 66 0.900 -10.654 4.358 -6.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A9 VAL 1 HA -0.03 -0.07 0.20 -0.75 4.13 3.47 1fh3A9 VAL 1 HB -0.04 0.02 -0.13 -0.04 2.12 1.93 1fh3A9 VAL 1 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.78 1fh3A9 VAL 1 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.71 1fh3A9 ARG 2 H -0.06 0.74 0.28 -0.55 8.46 8.87 1fh3A9 ARG 2 HA -0.05 0.17 0.83 -0.75 4.34 4.53 1fh3A9 ARG 2 HB2 -0.10 -0.02 -0.15 -0.04 1.90 1.58 1fh3A9 ARG 2 HB3 -0.10 0.00 -0.07 -0.04 1.80 1.59 1fh3A9 ARG 2 HG2 -0.06 -0.04 -0.09 -0.04 1.67 1.44 1fh3A9 ARG 2 HG3 -0.04 0.08 -0.11 -0.04 1.67 1.55 1fh3A9 ARG 2 HD2 -0.04 -0.00 -0.25 -0.04 3.22 2.89 1fh3A9 ARG 2 HD3 -0.05 0.11 -0.28 -0.04 3.22 2.95 1fh3A9 ASP 3 H -0.12 0.60 0.26 -0.55 8.40 8.59 1fh3A9 ASP 3 HA -0.30 0.09 0.72 -0.75 4.63 4.39 1fh3A9 ASP 3 HB2 0.03 0.01 0.13 -0.04 2.71 2.83 1fh3A9 ASP 3 HB3 -0.01 0.05 0.20 -0.04 2.70 2.90 1fh3A9 GLY 4 H -1.04 0.70 0.31 -0.55 8.43 7.84 1fh3A9 GLY 4 HA2 -0.62 0.09 0.38 -0.51 4.01 3.35 1fh3A9 GLY 4 HA3 -0.37 0.08 0.33 -0.51 4.01 3.53 1fh3A9 TYR 5 H -0.07 0.17 0.17 -0.55 8.29 8.01 1fh3A9 TYR 5 HA -0.09 0.09 0.92 -0.75 4.56 4.73 1fh3A9 TYR 5 HB2 0.02 -0.05 0.13 -0.04 3.06 3.12 1fh3A9 TYR 5 HB3 0.05 0.07 -0.01 -0.04 2.98 3.04 1fh3A9 TYR 5 HD2 0.22 0.05 -0.16 -0.04 7.15 7.22 1fh3A9 TYR 5 HE2 0.20 -0.06 -0.15 -0.04 6.85 6.79 1fh3A9 ILE 6 H 0.03 0.61 0.14 -0.55 8.25 8.48 1fh3A9 ILE 6 HA -0.08 0.09 0.69 -0.75 4.18 4.12 1fh3A9 ILE 6 HB -0.12 -0.02 -0.18 -0.04 1.89 1.53 1fh3A9 ILE 6 HG12 0.11 0.31 -0.15 -0.04 1.49 1.72 1fh3A9 ILE 6 HG13 -0.03 -0.03 -0.07 -0.04 1.21 1.03 1fh3A9 ILE 6 HG23 0.04 -0.03 -0.25 -0.04 0.93 0.66 1fh3A9 ILE 6 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.72 1fh3A9 ALA 7 H -0.06 0.18 0.01 -0.55 8.40 7.98 1fh3A9 ALA 7 HA -0.12 -0.14 0.34 -0.75 4.34 3.66 1fh3A9 ALA 7 HB3 -0.10 0.02 -0.39 -0.04 1.41 0.90 1fh3A9 GLN 8 H -0.16 0.73 -0.01 -0.55 8.47 8.48 1fh3A9 GLN 8 HA -0.29 0.15 0.31 -0.75 4.36 3.77 1fh3A9 GLN 8 HB2 -0.13 -0.01 -0.10 -0.04 2.15 1.87 1fh3A9 GLN 8 HB3 -0.20 0.05 0.05 -0.04 2.02 1.88 1fh3A9 GLN 8 HG2 -1.41 0.04 -0.03 -0.04 2.40 0.96 1fh3A9 GLN 8 HG3 -0.63 -0.00 -0.32 -0.04 2.39 1.40 1fh3A9 GLN 8 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.84 1fh3A9 GLN 8 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1fh3A9 PRO 9 HA -0.11 0.13 0.39 -0.51 4.44 4.34 1fh3A9 PRO 9 HB2 -0.05 -0.01 -0.05 -0.04 2.28 2.13 1fh3A9 PRO 9 HB3 -0.08 0.06 0.04 -0.04 2.02 2.00 1fh3A9 PRO 9 HG2 -0.04 0.08 0.02 -0.04 2.03 2.05 1fh3A9 PRO 9 HG3 -0.06 0.05 -0.02 -0.04 2.03 1.96 1fh3A9 PRO 9 HD2 -0.07 0.10 0.15 -0.04 3.68 3.82 1fh3A9 PRO 9 HD3 -0.09 0.16 0.00 -0.04 3.65 3.68 1fh3A9 GLU 10 H -1.18 0.09 0.02 -0.55 8.60 6.98 1fh3A9 GLU 10 HA -0.18 0.06 0.33 -0.75 4.29 3.74 1fh3A9 GLU 10 HB2 -0.47 0.02 0.03 -0.04 2.09 1.62 1fh3A9 GLU 10 HB3 -0.18 0.03 0.03 -0.04 1.99 1.82 1fh3A9 GLU 10 HG2 -0.13 0.03 -0.02 -0.04 2.34 2.18 1fh3A9 GLU 10 HG3 -0.29 0.02 -0.07 -0.04 2.34 1.95 1fh3A9 ASN 11 H -0.31 0.22 -0.18 -0.55 8.53 7.71 1fh3A9 ASN 11 HA -0.03 0.17 0.72 -0.75 4.76 4.86 1fh3A9 ASN 11 HB2 -0.06 0.04 -0.18 -0.04 2.88 2.64 1fh3A9 ASN 11 HB3 0.01 -0.08 0.15 -0.04 2.79 2.84 1fh3A9 ASN 11 HD21 0.16 0.39 -0.09 -0.04 7.03 7.45 1fh3A9 ASN 11 HD22 0.12 0.09 -0.24 -0.04 7.74 7.67 1fh3A9 CYS 12 H -0.02 0.35 0.21 -0.55 8.50 8.50 1fh3A9 CYS 12 HA 0.13 0.02 0.58 -0.75 4.58 4.55 1fh3A9 CYS 12 HB2 0.03 0.09 -0.39 -0.04 2.97 2.66 1fh3A9 CYS 12 HB3 -0.09 0.12 0.07 -0.04 2.97 3.03 1fh3A9 VAL 13 H -0.19 0.60 0.35 -0.55 8.24 8.46 1fh3A9 VAL 13 HA -0.23 0.06 0.44 -0.75 4.13 3.64 1fh3A9 VAL 13 HB -0.23 0.08 0.13 -0.04 2.12 2.06 1fh3A9 VAL 13 HG13 -0.55 -0.02 -0.03 -0.04 0.97 0.33 1fh3A9 VAL 13 HG23 -0.32 0.01 -0.04 -0.04 0.95 0.56 1fh3A9 TYR 14 H -0.01 0.31 0.25 -0.55 8.29 8.29 1fh3A9 TYR 14 HA -0.05 0.17 0.69 -0.75 4.56 4.61 1fh3A9 TYR 14 HB2 -0.07 0.10 -0.08 -0.04 3.06 2.98 1fh3A9 TYR 14 HB3 -0.08 0.04 0.01 -0.04 2.98 2.91 1fh3A9 TYR 14 HD2 -0.01 -0.03 -0.02 -0.04 7.15 7.05 1fh3A9 TYR 14 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1fh3A9 HIS 15 H 0.20 0.62 0.22 -0.55 8.41 8.90 1fh3A9 HIS 15 HA 0.01 0.11 0.52 -0.75 4.63 4.52 1fh3A9 HIS 15 HB2 0.09 -0.03 -0.04 -0.04 3.26 3.24 1fh3A9 HIS 15 HB3 0.05 0.01 0.11 -0.04 3.20 3.33 1fh3A9 HIS 15 HD2 -0.02 -0.08 0.03 -0.04 6.97 6.85 1fh3A9 HIS 15 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 1fh3A9 CYS 16 H 0.08 0.47 0.28 -0.55 8.50 8.78 1fh3A9 CYS 16 HA -0.28 0.09 0.75 -0.75 4.58 4.39 1fh3A9 CYS 16 HB2 0.00 0.22 0.11 -0.04 2.97 3.26 1fh3A9 CYS 16 HB3 0.03 -0.01 0.09 -0.04 2.97 3.03 1fh3A9 PHE 17 H -0.16 0.25 0.14 -0.55 8.34 8.02 1fh3A9 PHE 17 HA 0.02 0.26 0.74 -0.75 4.62 4.89 1fh3A9 PHE 17 HB2 0.00 -0.16 0.09 -0.04 3.15 3.05 1fh3A9 PHE 17 HB3 0.01 0.10 0.05 -0.04 3.06 3.18 1fh3A9 PHE 17 HD2 0.00 0.03 -0.10 -0.04 7.28 7.17 1fh3A9 PHE 17 HE2 -0.01 0.05 -0.09 -0.04 7.38 7.29 1fh3A9 PHE 17 HZ -0.02 0.06 -0.07 -0.04 7.32 7.25 1fh3A9 PRO 18 HA 0.08 0.01 0.40 -0.51 4.44 4.42 1fh3A9 PRO 18 HB2 0.06 0.03 0.21 -0.04 2.28 2.54 1fh3A9 PRO 18 HB3 0.06 0.04 0.07 -0.04 2.02 2.15 1fh3A9 PRO 18 HG2 0.06 0.07 0.06 -0.04 2.03 2.18 1fh3A9 PRO 18 HG3 0.07 0.02 -0.01 -0.04 2.03 2.08 1fh3A9 PRO 18 HD2 0.11 0.14 0.15 -0.04 3.68 4.05 1fh3A9 PRO 18 HD3 0.12 0.19 -0.24 -0.04 3.65 3.68 1fh3A9 GLY 19 H 0.07 0.79 0.57 -0.55 8.43 9.31 1fh3A9 GLY 19 HA2 0.05 0.10 0.38 -0.51 4.01 4.03 1fh3A9 GLY 19 HA3 0.07 0.03 0.38 -0.51 4.01 3.98 1fh3A9 SER 20 H 0.04 0.19 0.22 -0.55 8.46 8.37 1fh3A9 SER 20 HA 0.06 0.11 0.70 -0.75 4.49 4.61 1fh3A9 SER 20 HB2 0.04 0.08 0.05 -0.04 3.95 4.07 1fh3A9 SER 20 HB3 0.04 0.07 0.15 -0.04 3.93 4.14 1fh3A9 SER 21 H 0.06 0.07 0.06 -0.55 8.46 8.10 1fh3A9 SER 21 HA 0.04 0.10 0.21 -0.75 4.49 4.09 1fh3A9 SER 21 HB2 0.14 -0.01 0.07 -0.04 3.95 4.11 1fh3A9 SER 21 HB3 0.07 0.10 0.04 -0.04 3.93 4.10 1fh3A9 GLY 22 H 0.08 0.14 -0.07 -0.55 8.43 8.03 1fh3A9 GLY 22 HA2 -0.02 0.13 0.25 -0.51 4.01 3.86 1fh3A9 GLY 22 HA3 -0.39 0.03 0.34 -0.51 4.01 3.48 1fh3A9 CYS 23 H -0.13 0.11 -0.01 -0.55 8.50 7.93 1fh3A9 CYS 23 HA -0.24 0.11 0.32 -0.75 4.58 4.02 1fh3A9 CYS 23 HB2 -0.01 -0.02 -0.00 -0.04 2.97 2.90 1fh3A9 CYS 23 HB3 -0.04 0.11 -0.07 -0.04 2.97 2.93 1fh3A9 ASP 24 H -0.02 0.42 -0.11 -0.55 8.40 8.14 1fh3A9 ASP 24 HA -0.01 0.01 0.18 -0.75 4.63 4.06 1fh3A9 ASP 24 HB2 0.04 0.04 0.17 -0.04 2.71 2.91 1fh3A9 ASP 24 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 1fh3A9 THR 25 H -0.03 0.38 -0.21 -0.55 8.28 7.87 1fh3A9 THR 25 HA -0.01 0.04 0.42 -0.75 4.39 4.08 1fh3A9 THR 25 HB -0.03 0.07 0.15 -0.04 4.32 4.48 1fh3A9 THR 25 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.14 1fh3A9 LEU 26 H -0.12 0.52 -0.08 -0.55 8.37 8.14 1fh3A9 LEU 26 HA -0.07 0.02 0.40 -0.75 4.35 3.94 1fh3A9 LEU 26 HB2 -0.32 0.06 0.15 -0.04 1.64 1.49 1fh3A9 LEU 26 HB3 -0.33 -0.01 0.01 -0.04 1.64 1.27 1fh3A9 LEU 26 HG -0.24 0.08 0.09 -0.04 1.64 1.53 1fh3A9 LEU 26 HD13 -0.85 -0.04 -0.07 -0.04 0.93 -0.07 1fh3A9 LEU 26 HD23 -0.13 -0.01 -0.00 -0.04 0.89 0.71 1fh3A9 CYS 27 H -0.08 0.69 -0.12 -0.55 8.50 8.44 1fh3A9 CYS 27 HA -0.04 -0.02 0.40 -0.75 4.58 4.17 1fh3A9 CYS 27 HB2 -0.06 0.08 0.01 -0.04 2.97 2.96 1fh3A9 CYS 27 HB3 -0.03 0.12 -0.03 -0.04 2.97 2.99 1fh3A9 LYS 28 H -0.02 0.58 -0.10 -0.55 8.42 8.32 1fh3A9 LYS 28 HA -0.01 0.30 0.38 -0.75 4.32 4.24 1fh3A9 LYS 28 HB2 -0.01 -0.00 0.16 -0.04 1.87 1.98 1fh3A9 LYS 28 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.74 1fh3A9 LYS 28 HG2 -0.00 0.15 0.04 -0.04 1.46 1.61 1fh3A9 LYS 28 HG3 -0.00 0.07 0.04 -0.04 1.46 1.53 1fh3A9 LYS 28 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1fh3A9 LYS 28 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 1fh3A9 LYS 28 HE2 0.00 -0.06 -0.27 -0.04 2.99 2.62 1fh3A9 LYS 28 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1fh3A9 GLU 29 H -0.01 0.52 -0.10 -0.55 8.60 8.46 1fh3A9 GLU 29 HA 0.00 0.07 0.53 -0.75 4.29 4.13 1fh3A9 GLU 29 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 1fh3A9 GLU 29 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 1fh3A9 GLU 29 HG2 -0.01 0.11 0.19 -0.04 2.34 2.59 1fh3A9 GLU 29 HG3 0.02 0.01 -0.12 -0.04 2.34 2.21 1fh3A9 LYS 30 H 0.00 0.43 -0.17 -0.55 8.42 8.14 1fh3A9 LYS 30 HA 0.02 0.04 0.63 -0.75 4.32 4.25 1fh3A9 LYS 30 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 1fh3A9 LYS 30 HB3 0.01 -0.07 -0.04 -0.04 1.79 1.66 1fh3A9 LYS 30 HG2 0.08 0.08 0.06 -0.04 1.46 1.64 1fh3A9 LYS 30 HG3 0.13 -0.07 -0.03 -0.04 1.46 1.46 1fh3A9 LYS 30 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1fh3A9 LYS 30 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 1fh3A9 LYS 30 HE2 0.05 -0.03 0.00 -0.04 2.99 2.98 1fh3A9 LYS 30 HE3 0.16 -0.03 -0.01 -0.04 2.99 3.07 1fh3A9 GLY 31 H -0.01 0.47 -0.03 -0.55 8.43 8.32 1fh3A9 GLY 31 HA2 -0.01 0.15 0.21 -0.51 4.01 3.85 1fh3A9 GLY 31 HA3 -0.01 0.06 0.68 -0.51 4.01 4.22 1fh3A9 GLY 32 H -0.03 0.67 0.25 -0.55 8.43 8.77 1fh3A9 GLY 32 HA2 -0.05 0.41 0.61 -0.51 4.01 4.47 1fh3A9 GLY 32 HA3 -0.06 -0.15 0.18 -0.51 4.01 3.46 1fh3A9 THR 33 H -0.03 0.66 0.33 -0.55 8.28 8.69 1fh3A9 THR 33 HA -0.01 0.10 0.35 -0.75 4.39 4.08 1fh3A9 THR 33 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 1fh3A9 THR 33 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.14 1fh3A9 SER 34 H -0.00 0.52 0.25 -0.55 8.46 8.68 1fh3A9 SER 34 HA 0.02 0.13 0.36 -0.75 4.49 4.25 1fh3A9 SER 34 HB2 0.07 -0.08 -0.07 -0.04 3.95 3.83 1fh3A9 SER 34 HB3 0.08 -0.03 0.14 -0.04 3.93 4.08 1fh3A9 GLY 35 H 0.07 0.67 0.36 -0.55 8.43 8.98 1fh3A9 GLY 35 HA2 0.02 -0.02 0.35 -0.51 4.01 3.85 1fh3A9 GLY 35 HA3 -0.04 0.18 0.35 -0.51 4.01 3.99 1fh3A9 HIS 36 H -0.08 0.65 0.34 -0.55 8.41 8.78 1fh3A9 HIS 36 HA 0.05 0.05 0.62 -0.75 4.63 4.60 1fh3A9 HIS 36 HB2 0.05 -0.07 0.19 -0.04 3.26 3.39 1fh3A9 HIS 36 HB3 0.06 0.11 -0.03 -0.04 3.20 3.30 1fh3A9 HIS 36 HD2 0.09 0.02 -0.24 -0.04 6.97 6.80 1fh3A9 HIS 36 HE1 -0.44 0.01 -0.11 -0.04 7.75 7.16 1fh3A9 CYS 37 H 0.23 0.16 0.23 -0.55 8.50 8.56 1fh3A9 CYS 37 HA 0.14 0.08 0.72 -0.75 4.58 4.76 1fh3A9 CYS 37 HB2 0.10 0.02 0.21 -0.04 2.97 3.25 1fh3A9 CYS 37 HB3 0.13 0.02 0.06 -0.04 2.97 3.13 1fh3A9 GLY 38 H 0.24 0.70 0.27 -0.55 8.43 9.09 1fh3A9 GLY 38 HA2 0.26 0.09 0.37 -0.51 4.01 4.22 1fh3A9 GLY 38 HA3 0.44 0.05 0.17 -0.51 4.01 4.16 1fh3A9 PHE 39 H 0.32 0.85 0.25 -0.55 8.34 9.21 1fh3A9 PHE 39 HA -0.13 0.12 -0.01 -0.75 4.62 3.84 1fh3A9 PHE 39 HB2 0.02 0.09 0.06 -0.04 3.15 3.28 1fh3A9 PHE 39 HB3 0.03 0.05 -0.07 -0.04 3.06 3.03 1fh3A9 PHE 39 HD2 -0.07 0.15 -0.14 -0.04 7.28 7.19 1fh3A9 PHE 39 HE2 -0.01 0.06 -0.16 -0.04 7.38 7.23 1fh3A9 PHE 39 HZ 0.00 0.29 0.10 -0.04 7.32 7.67 1fh3A9 LYS 40 H -2.13 0.07 0.09 -0.55 8.42 5.90 1fh3A9 LYS 40 HA -0.71 0.05 0.36 -0.75 4.32 3.26 1fh3A9 LYS 40 HB2 -0.11 0.01 0.23 -0.04 1.87 1.96 1fh3A9 LYS 40 HB3 -0.06 0.05 0.31 -0.04 1.79 2.06 1fh3A9 LYS 40 HG2 -0.05 0.01 0.06 -0.04 1.46 1.44 1fh3A9 LYS 40 HG3 -0.15 0.01 -0.01 -0.04 1.46 1.27 1fh3A9 LYS 40 HD2 -0.08 0.01 -0.00 -0.04 1.69 1.57 1fh3A9 LYS 40 HD3 -0.17 -0.02 0.04 -0.04 1.68 1.49 1fh3A9 LYS 40 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 1fh3A9 LYS 40 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1fh3A9 VAL 41 H -1.50 0.37 0.24 -0.55 8.24 6.81 1fh3A9 VAL 41 HA -0.26 0.21 0.66 -0.75 4.13 3.99 1fh3A9 VAL 41 HB 0.15 0.03 -0.20 -0.04 2.12 2.06 1fh3A9 VAL 41 HG13 0.03 0.03 -0.09 -0.04 0.97 0.89 1fh3A9 VAL 41 HG23 -0.83 -0.02 -0.45 -0.04 0.95 -0.39 1fh3A9 GLY 42 H 0.08 0.22 -0.03 -0.55 8.43 8.14 1fh3A9 GLY 42 HA2 0.06 0.17 0.85 -0.51 4.01 4.59 1fh3A9 GLY 42 HA3 0.01 0.02 0.37 -0.51 4.01 3.89 1fh3A9 HIS 43 H 0.34 0.69 -0.02 -0.55 8.41 8.88 1fh3A9 HIS 43 HA 0.06 0.06 0.34 -0.75 4.63 4.34 1fh3A9 HIS 43 HB2 0.10 0.04 -0.19 -0.04 3.26 3.17 1fh3A9 HIS 43 HB3 0.02 -0.03 0.14 -0.04 3.20 3.29 1fh3A9 HIS 43 HD2 0.02 -0.08 -0.07 -0.04 6.97 6.80 1fh3A9 HIS 43 HE1 0.01 0.17 0.01 -0.04 7.75 7.89 1fh3A9 GLY 44 H 0.06 0.44 0.10 -0.55 8.43 8.48 1fh3A9 GLY 44 HA2 -0.41 0.05 0.79 -0.51 4.01 3.93 1fh3A9 GLY 44 HA3 -0.10 0.03 0.38 -0.51 4.01 3.81 1fh3A9 LEU 45 H -2.35 0.02 0.10 -0.55 8.37 5.59 1fh3A9 LEU 45 HA -0.66 -0.03 0.38 -0.75 4.35 3.28 1fh3A9 LEU 45 HB2 -0.20 -0.07 -0.20 -0.04 1.64 1.12 1fh3A9 LEU 45 HB3 -0.26 0.20 0.22 -0.04 1.64 1.76 1fh3A9 LEU 45 HG -0.03 0.05 0.21 -0.04 1.64 1.83 1fh3A9 LEU 45 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.89 1fh3A9 LEU 45 HD23 0.11 0.03 0.13 -0.04 0.89 1.12 1fh3A9 ALA 46 H 0.00 0.72 0.35 -0.55 8.40 8.93 1fh3A9 ALA 46 HA -0.06 0.18 0.06 -0.75 4.34 3.75 1fh3A9 ALA 46 HB3 0.10 0.03 0.06 -0.04 1.41 1.56 1fh3A9 CYS 47 H 0.14 0.51 0.30 -0.55 8.50 8.90 1fh3A9 CYS 47 HA 0.14 0.05 0.53 -0.75 4.58 4.56 1fh3A9 CYS 47 HB2 0.01 0.03 0.05 -0.04 2.97 3.01 1fh3A9 CYS 47 HB3 -0.00 0.12 0.22 -0.04 2.97 3.27 1fh3A9 TRP 48 H 0.11 0.72 0.37 -0.55 7.97 8.64 1fh3A9 TRP 48 HA -0.13 0.12 1.03 -0.75 4.62 4.89 1fh3A9 TRP 48 HB2 -0.24 -0.02 -0.14 -0.04 3.23 2.79 1fh3A9 TRP 48 HB3 -0.67 -0.03 -0.09 -0.04 3.23 2.39 1fh3A9 TRP 48 HD1 -0.61 -0.12 -0.30 -0.04 7.22 6.16 1fh3A9 TRP 48 HE1 -0.10 -0.03 -0.22 -0.04 10.20 9.81 1fh3A9 TRP 48 HE3 -1.41 -0.05 -0.18 -0.04 7.59 5.91 1fh3A9 TRP 48 HZ2 -0.10 -0.01 -0.08 -0.04 7.44 7.20 1fh3A9 TRP 48 HZ3 -0.70 -0.00 -0.15 -0.04 7.13 6.24 1fh3A9 TRP 48 HH2 -0.16 0.03 -0.13 -0.04 7.19 6.89 1fh3A9 CYS 49 H -1.32 0.75 0.38 -0.55 8.50 7.76 1fh3A9 CYS 49 HA -0.24 0.09 0.75 -0.75 4.58 4.43 1fh3A9 CYS 49 HB2 -0.31 -0.04 -0.11 -0.04 2.97 2.46 1fh3A9 CYS 49 HB3 -0.21 0.07 -0.14 -0.04 2.97 2.65 1fh3A9 ASN 50 H -0.10 0.76 0.39 -0.55 8.53 9.04 1fh3A9 ASN 50 HA -0.16 0.06 1.02 -0.75 4.76 4.92 1fh3A9 ASN 50 HB2 0.08 0.01 0.09 -0.04 2.88 3.02 1fh3A9 ASN 50 HB3 0.05 0.04 -0.05 -0.04 2.79 2.79 1fh3A9 ASN 50 HD21 0.10 0.03 0.02 -0.04 7.03 7.15 1fh3A9 ASN 50 HD22 0.24 -0.00 -0.01 -0.04 7.74 7.93 1fh3A9 ALA 51 H -0.08 0.24 0.27 -0.55 8.40 8.28 1fh3A9 ALA 51 HA -0.05 0.11 0.35 -0.75 4.34 4.00 1fh3A9 ALA 51 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 1fh3A9 LEU 52 H -0.10 0.59 0.23 -0.55 8.37 8.54 1fh3A9 LEU 52 HA -0.06 0.41 0.81 -0.75 4.35 4.76 1fh3A9 LEU 52 HB2 -0.12 -0.10 -0.07 -0.04 1.64 1.31 1fh3A9 LEU 52 HB3 -0.08 0.11 -0.16 -0.04 1.64 1.48 1fh3A9 LEU 52 HG -0.14 -0.12 -0.32 -0.04 1.64 1.02 1fh3A9 LEU 52 HD13 -0.15 -0.03 -0.25 -0.04 0.93 0.46 1fh3A9 LEU 52 HD23 -0.06 0.06 -0.32 -0.04 0.89 0.53 1fh3A9 PRO 53 HA -0.03 0.13 0.55 -0.51 4.44 4.59 1fh3A9 PRO 53 HB2 -0.02 -0.09 0.11 -0.04 2.28 2.25 1fh3A9 PRO 53 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 1fh3A9 PRO 53 HG2 -0.02 -0.07 0.01 -0.04 2.03 1.90 1fh3A9 PRO 53 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 1fh3A9 PRO 53 HD2 -0.04 0.11 0.17 -0.04 3.68 3.88 1fh3A9 PRO 53 HD3 -0.03 0.38 0.27 -0.04 3.65 4.24 1fh3A9 ASP 54 H -0.02 0.18 0.14 -0.55 8.40 8.15 1fh3A9 ASP 54 HA -0.03 0.14 0.28 -0.75 4.63 4.27 1fh3A9 ASP 54 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.68 1fh3A9 ASP 54 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 1fh3A9 ASN 55 H -0.02 0.05 -0.48 -0.55 8.53 7.53 1fh3A9 ASN 55 HA -0.02 0.13 0.71 -0.75 4.76 4.83 1fh3A9 ASN 55 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.94 1fh3A9 ASN 55 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.71 1fh3A9 ASN 55 HD21 -0.01 -0.03 -0.18 -0.04 7.03 6.77 1fh3A9 ASN 55 HD22 -0.01 0.12 -0.06 -0.04 7.74 7.75 1fh3A9 VAL 56 H -0.03 0.26 -0.33 -0.55 8.24 7.59 1fh3A9 VAL 56 HA -0.03 0.15 0.74 -0.75 4.13 4.23 1fh3A9 VAL 56 HB -0.05 -0.00 -0.19 -0.04 2.12 1.83 1fh3A9 VAL 56 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.83 1fh3A9 VAL 56 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.74 1fh3A9 GLY 57 H -0.05 0.55 0.13 -0.55 8.43 8.51 1fh3A9 GLY 57 HA2 -0.05 0.12 0.36 -0.51 4.01 3.93 1fh3A9 GLY 57 HA3 -0.05 0.03 0.24 -0.51 4.01 3.72 1fh3A9 ILE 58 H -0.05 0.20 -0.06 -0.55 8.25 7.79 1fh3A9 ILE 58 HA -0.07 -0.05 0.66 -0.75 4.18 3.96 1fh3A9 ILE 58 HB -0.08 0.17 0.19 -0.04 1.89 2.14 1fh3A9 ILE 58 HG12 -0.06 -0.02 -0.11 -0.04 1.49 1.26 1fh3A9 ILE 58 HG13 -0.04 0.18 -0.04 -0.04 1.21 1.27 1fh3A9 ILE 58 HG23 -0.11 -0.02 -0.36 -0.04 0.93 0.39 1fh3A9 ILE 58 HD13 -0.11 -0.02 -0.10 -0.04 0.88 0.62 1fh3A9 ILE 59 H -0.02 0.20 0.14 -0.55 8.25 8.02 1fh3A9 ILE 59 HA -0.02 0.23 0.51 -0.75 4.18 4.14 1fh3A9 ILE 59 HB 0.06 -0.06 0.07 -0.04 1.89 1.92 1fh3A9 ILE 59 HG12 0.08 0.11 0.09 -0.04 1.49 1.72 1fh3A9 ILE 59 HG13 0.06 -0.07 -0.01 -0.04 1.21 1.15 1fh3A9 ILE 59 HG23 0.09 0.01 -0.08 -0.04 0.93 0.91 1fh3A9 ILE 59 HD13 -0.08 0.02 -0.18 -0.04 0.88 0.60 1fh3A9 VAL 60 H 0.08 0.77 0.51 -0.55 8.24 9.05 1fh3A9 VAL 60 HA 0.03 0.10 0.50 -0.75 4.13 4.01 1fh3A9 VAL 60 HB 0.01 -0.08 0.08 -0.04 2.12 2.09 1fh3A9 VAL 60 HG13 0.00 0.02 0.11 -0.04 0.97 1.05 1fh3A9 VAL 60 HG23 -0.02 0.08 -0.07 -0.04 0.95 0.90 1fh3A9 GLU 61 H 0.03 0.75 0.34 -0.55 8.60 9.17 1fh3A9 GLU 61 HA 0.01 0.06 0.35 -0.75 4.29 3.96 1fh3A9 GLU 61 HB2 0.05 0.08 -0.04 -0.04 2.09 2.14 1fh3A9 GLU 61 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.92 1fh3A9 GLU 61 HG2 -0.12 0.04 0.02 -0.04 2.34 2.24 1fh3A9 GLU 61 HG3 -0.08 -0.01 -0.05 -0.04 2.34 2.15 1fh3A9 GLY 62 H -0.04 0.26 -0.09 -0.55 8.43 8.00 1fh3A9 GLY 62 HA2 -0.01 0.05 0.43 -0.51 4.01 3.97 1fh3A9 GLY 62 HA3 -0.01 0.11 0.36 -0.51 4.01 3.96 1fh3A9 GLU 63 H -0.00 0.08 -0.09 -0.55 8.60 8.04 1fh3A9 GLU 63 HA -0.00 0.22 0.90 -0.75 4.29 4.65 1fh3A9 GLU 63 HB2 0.02 -0.01 0.00 -0.04 2.09 2.06 1fh3A9 GLU 63 HB3 0.04 0.02 0.15 -0.04 1.99 2.16 1fh3A9 GLU 63 HG2 0.03 0.02 -0.15 -0.04 2.34 2.20 1fh3A9 GLU 63 HG3 0.02 0.01 0.00 -0.04 2.34 2.34 1fh3A9 LYS 64 H 0.04 0.72 0.21 -0.55 8.42 8.83 1fh3A9 LYS 64 HA -0.15 0.10 0.52 -0.75 4.32 4.03 1fh3A9 LYS 64 HB2 -0.00 0.07 -0.37 -0.04 1.87 1.52 1fh3A9 LYS 64 HB3 0.04 0.14 -0.23 -0.04 1.79 1.69 1fh3A9 LYS 64 HG2 0.03 -0.15 0.16 -0.04 1.46 1.46 1fh3A9 LYS 64 HG3 -0.01 0.03 0.07 -0.04 1.46 1.50 1fh3A9 LYS 64 HD2 0.04 0.17 0.04 -0.04 1.69 1.90 1fh3A9 LYS 64 HD3 0.03 -0.03 0.03 -0.04 1.68 1.66 1fh3A9 LYS 64 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1fh3A9 LYS 64 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1fh3A9 CYS 65 H 0.13 0.16 0.14 -0.55 8.50 8.39 1fh3A9 CYS 65 HA 0.23 0.17 1.01 -0.75 4.58 5.24 1fh3A9 CYS 65 HB2 0.26 -0.07 0.20 -0.04 2.97 3.32 1fh3A9 CYS 65 HB3 0.14 0.00 0.21 -0.04 2.97 3.28 1fh3A9 HIS 66 H 0.30 0.62 0.36 -0.55 8.41 9.14 1fh3A9 HIS 66 HA 0.02 0.03 0.27 -0.75 4.63 4.19 1fh3A9 HIS 66 HB2 0.01 0.01 0.14 -0.04 3.26 3.39 1fh3A9 HIS 66 HB3 0.02 0.04 0.18 -0.04 3.20 3.39 1fh3A9 HIS 66 HD2 -0.01 0.13 -0.03 -0.04 6.97 7.02 1fh3A9 HIS 66 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.67 1fh3A9 SER 67 H -0.09 0.85 0.06 -0.55 8.46 8.74 1fh3A9 SER 67 HA -0.44 0.11 0.13 -0.75 4.49 3.53 1fh3A9 SER 67 HB2 -0.07 -0.02 -0.05 -0.04 3.95 3.77 1fh3A9 SER 67 HB3 -0.09 -0.01 0.07 -0.04 3.93 3.85