============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 10 0.900 0.729 -2.069 8.455 -99.200 -91.000 TYR 17 0.840 17.116 -0.138 -3.403 -99.200 -91.000 PHE 23 1.000 -0.258 8.002 -1.848 -99.200 -91.000 TYR 24 0.840 -0.626 1.536 5.253 -99.200 -91.000 TYR 25 0.840 -8.559 -0.306 3.652 -99.200 -91.000 PHE 35 1.000 3.646 1.795 1.687 -99.200 -91.000 TRP 37 1.040 7.618 0.235 -2.956 -99.200 -91.000 TRP6 37 1.020 7.836 1.222 -5.136 -99.200 -91.000 PHE 47 1.000 -2.990 -0.504 -4.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA14 GLN 1 HA 0.00 -0.02 0.20 -0.75 4.36 3.78 1denA14 GLN 1 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.13 1denA14 GLN 1 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 1denA14 GLN 1 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1denA14 GLN 1 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.38 1denA14 GLN 1 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1denA14 GLN 1 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1denA14 PRO 2 HA -0.00 -0.01 0.37 -0.51 4.44 4.29 1denA14 PRO 2 HB2 -0.03 0.05 0.18 -0.04 2.28 2.44 1denA14 PRO 2 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 1denA14 PRO 2 HG2 -0.02 0.02 0.07 -0.04 2.03 2.07 1denA14 PRO 2 HG3 -0.01 -0.03 0.07 -0.04 2.03 2.02 1denA14 PRO 2 HD2 -0.01 0.08 0.20 -0.04 3.68 3.90 1denA14 PRO 2 HD3 -0.01 0.07 0.17 -0.04 3.65 3.83 1denA14 LEU 3 H -0.01 0.08 -0.14 -0.55 8.37 7.75 1denA14 LEU 3 HA -0.01 -0.01 0.44 -0.75 4.35 4.01 1denA14 LEU 3 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1denA14 LEU 3 HB3 -0.03 0.02 0.06 -0.04 1.64 1.65 1denA14 LEU 3 HG 0.01 -0.06 -0.26 -0.04 1.64 1.29 1denA14 LEU 3 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 1denA14 LEU 3 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1denA14 ARG 4 H 0.03 0.18 0.18 -0.55 8.46 8.30 1denA14 ARG 4 HA 0.03 0.15 0.51 -0.75 4.34 4.27 1denA14 ARG 4 HB2 0.03 -0.10 0.13 -0.04 1.90 1.92 1denA14 ARG 4 HB3 0.03 0.33 -0.14 -0.04 1.80 1.97 1denA14 ARG 4 HG2 0.06 0.00 -0.01 -0.04 1.67 1.68 1denA14 ARG 4 HG3 0.06 -0.25 -0.08 -0.04 1.67 1.36 1denA14 ARG 4 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.17 1denA14 ARG 4 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.16 1denA14 LYS 5 H 0.04 0.25 0.13 -0.55 8.42 8.28 1denA14 LYS 5 HA 0.06 0.09 0.36 -0.75 4.32 4.07 1denA14 LYS 5 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 1denA14 LYS 5 HB3 0.04 0.07 0.05 -0.04 1.79 1.90 1denA14 LYS 5 HG2 0.03 0.03 0.02 -0.04 1.46 1.51 1denA14 LYS 5 HG3 0.03 0.00 0.08 -0.04 1.46 1.53 1denA14 LYS 5 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1denA14 LYS 5 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1denA14 LYS 5 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 1denA14 LYS 5 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 1denA14 LEU 6 H 0.06 0.10 -0.49 -0.55 8.37 7.50 1denA14 LEU 6 HA 0.07 0.10 0.40 -0.75 4.35 4.16 1denA14 LEU 6 HB2 0.06 -0.08 0.03 -0.04 1.64 1.61 1denA14 LEU 6 HB3 0.05 0.01 0.02 -0.04 1.64 1.69 1denA14 LEU 6 HG 0.11 -0.01 -0.13 -0.04 1.64 1.57 1denA14 LEU 6 HD13 0.23 -0.01 -0.46 -0.04 0.93 0.65 1denA14 LEU 6 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 1denA14 CYS 7 H 0.11 0.36 -0.37 -0.55 8.50 8.05 1denA14 CYS 7 HA 0.21 0.07 0.58 -0.75 4.58 4.68 1denA14 CYS 7 HB2 0.10 0.20 0.13 -0.04 2.97 3.37 1denA14 CYS 7 HB3 0.17 0.02 0.02 -0.04 2.97 3.14 1denA14 ILE 8 H 0.13 0.15 -0.13 -0.55 8.25 7.85 1denA14 ILE 8 HA 0.08 0.12 0.65 -0.75 4.18 4.27 1denA14 ILE 8 HB 0.03 0.01 0.18 -0.04 1.89 2.07 1denA14 ILE 8 HG12 0.09 -0.04 0.02 -0.04 1.49 1.52 1denA14 ILE 8 HG13 0.06 0.11 0.02 -0.04 1.21 1.36 1denA14 ILE 8 HG23 0.14 0.01 -0.04 -0.04 0.93 1.00 1denA14 ILE 8 HD13 0.04 -0.00 -0.00 -0.04 0.88 0.88 1denA14 LEU 9 H 0.12 0.21 -0.90 -0.55 8.37 7.25 1denA14 LEU 9 HA 0.06 0.11 0.67 -0.75 4.35 4.44 1denA14 LEU 9 HB2 0.07 0.02 0.03 -0.04 1.64 1.72 1denA14 LEU 9 HB3 0.06 0.04 0.02 -0.04 1.64 1.73 1denA14 LEU 9 HG 0.04 -0.13 0.03 -0.04 1.64 1.54 1denA14 LEU 9 HD13 0.03 -0.01 0.07 -0.04 0.93 0.98 1denA14 LEU 9 HD23 0.04 0.02 -0.05 -0.04 0.89 0.85 1denA14 HIS 10 H 0.16 0.08 -0.14 -0.55 8.41 7.97 1denA14 HIS 10 HA 0.10 0.01 0.28 -0.75 4.63 4.27 1denA14 HIS 10 HB2 -0.02 -0.02 -0.16 -0.04 3.26 3.01 1denA14 HIS 10 HB3 -0.07 0.22 0.07 -0.04 3.20 3.37 1denA14 HIS 10 HD2 -0.10 0.04 0.01 -0.04 6.97 6.88 1denA14 HIS 10 HE1 -0.06 -0.02 0.01 -0.04 7.75 7.64 1denA14 ARG 11 H -1.64 0.07 0.07 -0.55 8.46 6.40 1denA14 ARG 11 HA -0.67 0.08 0.46 -0.75 4.34 3.46 1denA14 ARG 11 HB2 -1.35 0.00 -0.14 -0.04 1.90 0.38 1denA14 ARG 11 HB3 -2.38 0.05 -0.08 -0.04 1.80 -0.66 1denA14 ARG 11 HG2 -1.20 0.02 -0.07 -0.04 1.67 0.38 1denA14 ARG 11 HG3 -2.68 -0.03 0.02 -0.04 1.67 -1.06 1denA14 ARG 11 HD2 -1.42 -0.02 0.06 -0.04 3.22 1.79 1denA14 ARG 11 HD3 -0.54 0.01 -0.12 -0.04 3.22 2.53 1denA14 ASN 12 H -0.15 0.14 -0.10 -0.55 8.53 7.87 1denA14 ASN 12 HA -0.05 0.18 0.64 -0.75 4.76 4.78 1denA14 ASN 12 HB2 0.04 -0.15 0.12 -0.04 2.88 2.84 1denA14 ASN 12 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 1denA14 ASN 12 HD21 -0.02 -0.26 -0.03 -0.04 7.03 6.68 1denA14 ASN 12 HD22 -0.01 0.30 -0.14 -0.04 7.74 7.86 1denA14 PRO 13 HA 0.41 -0.02 0.51 -0.51 4.44 4.83 1denA14 PRO 13 HB2 0.06 0.06 0.03 -0.04 2.28 2.38 1denA14 PRO 13 HB3 0.19 0.37 0.18 -0.04 2.02 2.72 1denA14 PRO 13 HG2 0.04 -0.06 0.07 -0.04 2.03 2.05 1denA14 PRO 13 HG3 0.07 0.12 0.03 -0.04 2.03 2.21 1denA14 PRO 13 HD2 -0.01 0.19 0.04 -0.04 3.68 3.86 1denA14 PRO 13 HD3 0.06 0.13 -0.12 -0.04 3.65 3.69 1denA14 GLY 14 H 0.06 0.17 -0.07 -0.55 8.43 8.04 1denA14 GLY 14 HA2 0.02 0.09 0.24 -0.51 4.01 3.85 1denA14 GLY 14 HA3 0.03 0.12 0.63 -0.51 4.01 4.28 1denA14 ARG 15 H -0.02 0.24 0.04 -0.55 8.46 8.16 1denA14 ARG 15 HA -0.04 0.13 0.55 -0.75 4.34 4.23 1denA14 ARG 15 HB2 -0.03 0.06 0.12 -0.04 1.90 2.01 1denA14 ARG 15 HB3 -0.02 0.00 0.05 -0.04 1.80 1.79 1denA14 ARG 15 HG2 -0.02 -0.06 0.11 -0.04 1.67 1.66 1denA14 ARG 15 HG3 -0.04 0.06 0.16 -0.04 1.67 1.81 1denA14 ARG 15 HD2 -0.02 0.02 0.06 -0.04 3.22 3.24 1denA14 ARG 15 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1denA14 CYS 16 H -0.13 0.21 -0.31 -0.55 8.50 7.73 1denA14 CYS 16 HA -0.31 0.25 0.76 -0.75 4.58 4.52 1denA14 CYS 16 HB2 -0.24 0.33 -0.17 -0.04 2.97 2.84 1denA14 CYS 16 HB3 -0.31 -0.29 -0.08 -0.04 2.97 2.25 1denA14 TYR 17 H -0.20 -0.08 0.05 -0.55 8.29 7.52 1denA14 TYR 17 HA -0.07 0.25 0.64 -0.75 4.56 4.63 1denA14 TYR 17 HB2 -0.18 -0.20 0.01 -0.04 3.06 2.65 1denA14 TYR 17 HB3 -0.11 0.12 -0.07 -0.04 2.98 2.87 1denA14 TYR 17 HD2 -0.12 -0.00 -0.03 -0.04 7.15 6.96 1denA14 TYR 17 HE2 -0.05 0.03 -0.05 -0.04 6.85 6.74 1denA14 GLN 18 H -0.05 -0.17 0.13 -0.55 8.47 7.83 1denA14 GLN 18 HA -0.14 -0.00 -0.12 -0.75 4.36 3.35 1denA14 GLN 18 HB2 -0.03 -0.02 -0.13 -0.04 2.15 1.94 1denA14 GLN 18 HB3 -0.02 0.20 0.14 -0.04 2.02 2.30 1denA14 GLN 18 HG2 -0.03 0.02 -0.08 -0.04 2.40 2.27 1denA14 GLN 18 HG3 -0.02 0.04 -0.28 -0.04 2.39 2.08 1denA14 GLN 18 HE21 0.04 0.02 0.00 -0.04 6.97 6.99 1denA14 GLN 18 HE22 0.03 -0.03 -0.00 -0.04 7.69 7.65 1denA14 LYS 19 H -0.23 0.02 0.19 -0.55 8.42 7.85 1denA14 LYS 19 HA -0.11 0.14 0.63 -0.75 4.32 4.23 1denA14 LYS 19 HB2 -0.09 0.07 -0.43 -0.04 1.87 1.37 1denA14 LYS 19 HB3 -0.18 -0.04 -0.11 -0.04 1.79 1.42 1denA14 LYS 19 HG2 -0.13 0.00 -0.02 -0.04 1.46 1.27 1denA14 LYS 19 HG3 -0.09 0.03 0.05 -0.04 1.46 1.40 1denA14 LYS 19 HD2 -0.12 0.02 -0.09 -0.04 1.69 1.46 1denA14 LYS 19 HD3 -0.18 -0.03 -0.09 -0.04 1.68 1.34 1denA14 LYS 19 HE2 -0.11 -0.01 -0.03 -0.04 2.99 2.80 1denA14 LYS 19 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.82 1denA14 ILE 20 H -0.40 0.54 0.34 -0.55 8.25 8.18 1denA14 ILE 20 HA -0.21 0.14 0.69 -0.75 4.18 4.04 1denA14 ILE 20 HB -1.20 0.03 0.08 -0.04 1.89 0.75 1denA14 ILE 20 HG12 -0.66 -0.20 -0.05 -0.04 1.49 0.54 1denA14 ILE 20 HG13 -1.12 0.05 0.06 -0.04 1.21 0.16 1denA14 ILE 20 HG23 -0.08 0.03 -0.05 -0.04 0.93 0.78 1denA14 ILE 20 HD13 -0.26 -0.01 -0.06 -0.04 0.88 0.51 1denA14 PRO 21 HA -0.18 0.00 0.58 -0.51 4.44 4.34 1denA14 PRO 21 HB2 -0.12 0.05 0.02 -0.04 2.28 2.19 1denA14 PRO 21 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.93 1denA14 PRO 21 HG2 -0.01 0.02 0.15 -0.04 2.03 2.15 1denA14 PRO 21 HG3 -0.04 0.03 0.10 -0.04 2.03 2.08 1denA14 PRO 21 HD2 -0.06 0.06 0.30 -0.04 3.68 3.94 1denA14 PRO 21 HD3 -0.09 0.28 0.23 -0.04 3.65 4.03 1denA14 ALA 22 H -0.34 0.46 0.44 -0.55 8.40 8.42 1denA14 ALA 22 HA 0.07 0.20 0.70 -0.75 4.34 4.55 1denA14 ALA 22 HB3 -0.13 -0.02 0.06 -0.04 1.41 1.27 1denA14 PHE 23 H 0.40 0.38 0.35 -0.55 8.34 8.92 1denA14 PHE 23 HA 0.48 0.11 0.71 -0.75 4.62 5.17 1denA14 PHE 23 HB2 0.23 -0.11 -0.28 -0.04 3.15 2.95 1denA14 PHE 23 HB3 0.18 0.05 -0.40 -0.04 3.06 2.84 1denA14 PHE 23 HD2 0.12 0.09 -0.40 -0.04 7.28 7.04 1denA14 PHE 23 HE2 0.07 0.04 -0.02 -0.04 7.38 7.43 1denA14 PHE 23 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.30 1denA14 TYR 24 H 0.48 0.78 0.20 -0.55 8.29 9.20 1denA14 TYR 24 HA 0.25 0.21 0.72 -0.75 4.56 4.99 1denA14 TYR 24 HB2 -0.15 0.07 -0.01 -0.04 3.06 2.93 1denA14 TYR 24 HB3 -0.64 -0.03 -0.22 -0.04 2.98 2.05 1denA14 TYR 24 HD2 -0.03 0.09 -0.18 -0.04 7.15 6.99 1denA14 TYR 24 HE2 0.12 0.05 -0.08 -0.04 6.85 6.89 1denA14 TYR 25 H 0.21 0.25 0.12 -0.55 8.29 8.33 1denA14 TYR 25 HA -0.18 0.02 0.04 -0.75 4.56 3.68 1denA14 TYR 25 HB2 -0.08 -0.06 -0.03 -0.04 3.06 2.85 1denA14 TYR 25 HB3 0.00 0.22 0.18 -0.04 2.98 3.34 1denA14 TYR 25 HD2 -0.05 -0.06 -0.33 -0.04 7.15 6.66 1denA14 TYR 25 HE2 -0.03 -0.04 -0.21 -0.04 6.85 6.53 1denA14 ASN 26 H -0.26 0.45 0.48 -0.55 8.53 8.66 1denA14 ASN 26 HA -0.25 0.11 0.71 -0.75 4.76 4.57 1denA14 ASN 26 HB2 -0.13 -0.09 0.32 -0.04 2.88 2.95 1denA14 ASN 26 HB3 -0.08 -0.04 0.12 -0.04 2.79 2.75 1denA14 ASN 26 HD21 0.04 -0.02 0.06 -0.04 7.03 7.06 1denA14 ASN 26 HD22 0.08 0.08 0.03 -0.04 7.74 7.89 1denA14 GLN 27 H -0.23 0.26 0.16 -0.55 8.47 8.11 1denA14 GLN 27 HA -0.39 0.17 0.39 -0.75 4.36 3.77 1denA14 GLN 27 HB2 -0.17 -0.01 0.08 -0.04 2.15 2.02 1denA14 GLN 27 HB3 -0.20 0.05 0.14 -0.04 2.02 1.97 1denA14 GLN 27 HG2 -0.85 0.03 -0.09 -0.04 2.40 1.45 1denA14 GLN 27 HG3 -0.41 0.09 0.06 -0.04 2.39 2.09 1denA14 GLN 27 HE21 -0.11 0.01 0.02 -0.04 6.97 6.85 1denA14 GLN 27 HE22 -0.04 0.02 0.04 -0.04 7.69 7.67 1denA14 LYS 28 H -0.10 -0.18 -0.84 -0.55 8.42 6.75 1denA14 LYS 28 HA -0.04 0.20 0.73 -0.75 4.32 4.45 1denA14 LYS 28 HB2 -0.02 0.00 -0.02 -0.04 1.87 1.79 1denA14 LYS 28 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.67 1denA14 LYS 28 HG2 -0.00 0.03 -0.14 -0.04 1.46 1.30 1denA14 LYS 28 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1denA14 LYS 28 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1denA14 LYS 28 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1denA14 LYS 28 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1denA14 LYS 28 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1denA14 LYS 29 H -0.05 -0.23 -0.11 -0.55 8.42 7.48 1denA14 LYS 29 HA 0.00 0.15 0.58 -0.75 4.32 4.29 1denA14 LYS 29 HB2 -0.00 0.01 0.09 -0.04 1.87 1.93 1denA14 LYS 29 HB3 -0.02 0.00 0.29 -0.04 1.79 2.02 1denA14 LYS 29 HG2 0.01 0.00 0.06 -0.04 1.46 1.49 1denA14 LYS 29 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 1denA14 LYS 29 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1denA14 LYS 29 HD3 0.01 0.07 -0.01 -0.04 1.68 1.72 1denA14 LYS 29 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1denA14 LYS 29 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 1denA14 LYS 30 H 0.04 -0.05 0.24 -0.55 8.42 8.09 1denA14 LYS 30 HA 0.17 0.14 0.45 -0.75 4.32 4.33 1denA14 LYS 30 HB2 0.05 -0.00 0.13 -0.04 1.87 2.01 1denA14 LYS 30 HB3 0.04 0.26 -0.08 -0.04 1.79 1.97 1denA14 LYS 30 HG2 0.02 -0.17 -0.45 -0.04 1.46 0.82 1denA14 LYS 30 HG3 0.03 -0.02 -0.20 -0.04 1.46 1.23 1denA14 LYS 30 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1denA14 LYS 30 HD3 0.02 0.07 -0.10 -0.04 1.68 1.62 1denA14 LYS 30 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1denA14 LYS 30 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.87 1denA14 GLN 31 H 0.14 0.23 0.29 -0.55 8.47 8.58 1denA14 GLN 31 HA -0.01 0.14 0.48 -0.75 4.36 4.22 1denA14 GLN 31 HB2 -0.00 0.22 -0.13 -0.04 2.15 2.20 1denA14 GLN 31 HB3 0.02 -0.09 -0.18 -0.04 2.02 1.73 1denA14 GLN 31 HG2 0.01 0.06 -0.27 -0.04 2.40 2.16 1denA14 GLN 31 HG3 -0.05 -0.04 0.06 -0.04 2.39 2.32 1denA14 GLN 31 HE21 0.02 -0.04 -0.12 -0.04 6.97 6.78 1denA14 GLN 31 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 1denA14 CYS 32 H -0.04 0.21 0.05 -0.55 8.50 8.17 1denA14 CYS 32 HA 0.01 0.17 0.19 -0.75 4.58 4.20 1denA14 CYS 32 HB2 -0.07 0.02 0.16 -0.04 2.97 3.04 1denA14 CYS 32 HB3 0.11 0.03 -0.15 -0.04 2.97 2.91 1denA14 GLU 33 H -0.10 0.45 0.44 -0.55 8.60 8.85 1denA14 GLU 33 HA 0.20 0.07 0.63 -0.75 4.29 4.44 1denA14 GLU 33 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 1denA14 GLU 33 HB3 0.08 0.01 0.15 -0.04 1.99 2.19 1denA14 GLU 33 HG2 -0.07 0.10 0.20 -0.04 2.34 2.53 1denA14 GLU 33 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.38 1denA14 GLY 34 H 0.20 0.07 0.20 -0.55 8.43 8.36 1denA14 GLY 34 HA2 -0.37 0.13 0.63 -0.51 4.01 3.89 1denA14 GLY 34 HA3 -0.42 0.05 0.40 -0.51 4.01 3.53 1denA14 PHE 35 H -0.14 0.77 0.26 -0.55 8.34 8.67 1denA14 PHE 35 HA 0.02 0.09 0.58 -0.75 4.62 4.56 1denA14 PHE 35 HB2 -0.01 0.00 -0.03 -0.04 3.15 3.07 1denA14 PHE 35 HB3 0.29 0.05 -0.44 -0.04 3.06 2.92 1denA14 PHE 35 HD2 0.09 -0.00 -0.35 -0.04 7.28 6.98 1denA14 PHE 35 HE2 0.12 0.10 -0.25 -0.04 7.38 7.31 1denA14 PHE 35 HZ 0.07 -0.03 -0.27 -0.04 7.32 7.05 1denA14 THR 36 H 0.10 0.15 0.07 -0.55 8.28 8.05 1denA14 THR 36 HA -0.19 0.08 0.50 -0.75 4.39 4.02 1denA14 THR 36 HB -0.00 -0.02 0.06 -0.04 4.32 4.31 1denA14 THR 36 HG23 -0.09 0.01 -0.40 -0.04 1.22 0.70 1denA14 TRP 37 H -0.24 0.63 0.26 -0.55 7.97 8.07 1denA14 TRP 37 HA -0.15 0.00 0.73 -0.75 4.62 4.44 1denA14 TRP 37 HB2 -0.74 -0.07 -0.04 -0.04 3.23 2.33 1denA14 TRP 37 HB3 -0.41 0.22 0.08 -0.04 3.23 3.09 1denA14 TRP 37 HD1 0.04 0.01 0.13 -0.04 7.22 7.36 1denA14 TRP 37 HE1 0.01 -0.16 -0.24 -0.04 10.20 9.77 1denA14 TRP 37 HE3 -0.11 0.07 -0.23 -0.04 7.59 7.28 1denA14 TRP 37 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.41 1denA14 TRP 37 HZ3 -0.02 -0.01 -0.06 -0.04 7.13 6.99 1denA14 TRP 37 HH2 -0.00 -0.03 0.01 -0.04 7.19 7.12 1denA14 SER 38 H -0.28 0.29 0.19 -0.55 8.46 8.11 1denA14 SER 38 HA -0.36 -0.17 0.81 -0.75 4.49 4.02 1denA14 SER 38 HB2 -0.10 0.17 -0.09 -0.04 3.95 3.89 1denA14 SER 38 HB3 -0.09 0.26 0.11 -0.04 3.93 4.17 1denA14 GLY 39 H -0.13 -0.13 0.16 -0.55 8.43 7.78 1denA14 GLY 39 HA2 -0.07 0.24 0.75 -0.51 4.01 4.41 1denA14 GLY 39 HA3 0.20 0.06 0.27 -0.51 4.01 4.03 1denA14 CYS 40 H -0.10 -0.14 0.06 -0.55 8.50 7.77 1denA14 CYS 40 HA 0.10 0.23 0.72 -0.75 4.58 4.88 1denA14 CYS 40 HB2 -0.00 0.09 0.10 -0.04 2.97 3.11 1denA14 CYS 40 HB3 0.02 0.03 -0.12 -0.04 2.97 2.86 1denA14 GLY 41 H 0.22 0.16 -0.15 -0.55 8.43 8.11 1denA14 GLY 41 HA2 0.04 -0.01 0.65 -0.51 4.01 4.18 1denA14 GLY 41 HA3 0.15 0.18 0.38 -0.51 4.01 4.21 1denA14 GLY 42 H 0.10 0.13 0.06 -0.55 8.43 8.17 1denA14 GLY 42 HA2 0.03 0.08 0.36 -0.51 4.01 3.97 1denA14 GLY 42 HA3 0.03 0.06 0.39 -0.51 4.01 3.98 1denA14 ASN 43 H 0.04 0.04 0.09 -0.55 8.53 8.14 1denA14 ASN 43 HA 0.00 0.13 0.40 -0.75 4.76 4.55 1denA14 ASN 43 HB2 0.02 0.01 0.11 -0.04 2.88 2.98 1denA14 ASN 43 HB3 0.01 -0.09 0.22 -0.04 2.79 2.90 1denA14 ASN 43 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 1denA14 ASN 43 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 1denA14 SER 44 H -0.00 0.06 0.20 -0.55 8.46 8.18 1denA14 SER 44 HA -0.14 0.22 0.81 -0.75 4.49 4.63 1denA14 SER 44 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 1denA14 SER 44 HB3 -0.09 0.04 0.11 -0.04 3.93 3.95 1denA14 ASN 45 H 0.03 0.02 0.13 -0.55 8.53 8.17 1denA14 ASN 45 HA 0.30 0.12 0.46 -0.75 4.76 4.89 1denA14 ASN 45 HB2 0.11 0.16 0.18 -0.04 2.88 3.28 1denA14 ASN 45 HB3 0.03 -0.00 0.02 -0.04 2.79 2.80 1denA14 ASN 45 HD21 0.15 0.13 -0.27 -0.04 7.03 7.01 1denA14 ASN 45 HD22 0.32 0.03 0.10 -0.04 7.74 8.15 1denA14 ARG 46 H -0.12 0.16 -1.18 -0.55 8.46 6.76 1denA14 ARG 46 HA 0.32 0.06 0.55 -0.75 4.34 4.52 1denA14 ARG 46 HB2 -0.16 -0.09 -0.13 -0.04 1.90 1.48 1denA14 ARG 46 HB3 -0.43 0.06 0.01 -0.04 1.80 1.40 1denA14 ARG 46 HG2 -0.79 -0.02 -0.06 -0.04 1.67 0.76 1denA14 ARG 46 HG3 -1.94 -0.03 -0.09 -0.04 1.67 -0.42 1denA14 ARG 46 HD2 -0.54 0.02 -0.49 -0.04 3.22 2.18 1denA14 ARG 46 HD3 -1.81 0.02 -0.15 -0.04 3.22 1.24 1denA14 PHE 47 H 0.42 0.45 0.34 -0.55 8.34 9.00 1denA14 PHE 47 HA 0.02 0.12 0.76 -0.75 4.62 4.77 1denA14 PHE 47 HB2 0.21 0.13 -0.09 -0.04 3.15 3.35 1denA14 PHE 47 HB3 0.09 -0.05 -0.07 -0.04 3.06 2.99 1denA14 PHE 47 HD2 0.06 -0.01 -0.27 -0.04 7.28 7.03 1denA14 PHE 47 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.29 1denA14 PHE 47 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 1denA14 LYS 48 H 0.20 0.10 0.14 -0.55 8.42 8.31 1denA14 LYS 48 HA 0.27 0.21 0.68 -0.75 4.32 4.73 1denA14 LYS 48 HB2 0.08 -0.03 0.16 -0.04 1.87 2.04 1denA14 LYS 48 HB3 0.10 0.01 -0.02 -0.04 1.79 1.84 1denA14 LYS 48 HG2 0.07 0.01 0.02 -0.04 1.46 1.51 1denA14 LYS 48 HG3 0.13 0.07 0.05 -0.04 1.46 1.67 1denA14 LYS 48 HD2 0.00 -0.02 -0.27 -0.04 1.69 1.35 1denA14 LYS 48 HD3 -0.05 0.00 -0.04 -0.04 1.68 1.55 1denA14 LYS 48 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1denA14 LYS 48 HE3 0.18 0.05 -0.04 -0.04 2.99 3.14 1denA14 THR 49 H 0.10 0.07 0.12 -0.55 8.28 8.03 1denA14 THR 49 HA -0.26 0.25 0.83 -0.75 4.39 4.46 1denA14 THR 49 HB -0.08 -0.18 0.06 -0.04 4.32 4.07 1denA14 THR 49 HG23 -0.04 0.05 -0.01 -0.04 1.22 1.18 1denA14 ILE 50 H -0.42 0.26 0.13 -0.55 8.25 7.67 1denA14 ILE 50 HA -0.25 0.12 0.38 -0.75 4.18 3.68 1denA14 ILE 50 HB -0.23 -0.01 0.12 -0.04 1.89 1.72 1denA14 ILE 50 HG12 -0.52 0.20 0.02 -0.04 1.49 1.14 1denA14 ILE 50 HG13 -1.02 -0.05 0.05 -0.04 1.21 0.15 1denA14 ILE 50 HG23 -0.10 0.01 -0.03 -0.04 0.93 0.77 1denA14 ILE 50 HD13 -0.08 0.01 0.04 -0.04 0.88 0.80 1denA14 GLU 51 H -0.14 0.06 -0.15 -0.55 8.60 7.82 1denA14 GLU 51 HA -0.12 0.18 0.46 -0.75 4.29 4.06 1denA14 GLU 51 HB2 -0.07 -0.06 0.08 -0.04 2.09 1.99 1denA14 GLU 51 HB3 -0.07 0.14 0.01 -0.04 1.99 2.02 1denA14 GLU 51 HG2 -0.06 0.08 0.03 -0.04 2.34 2.35 1denA14 GLU 51 HG3 -0.08 0.09 0.01 -0.04 2.34 2.32 1denA14 GLU 52 H -0.09 -0.03 -0.16 -0.55 8.60 7.78 1denA14 GLU 52 HA -0.04 0.13 0.36 -0.75 4.29 3.98 1denA14 GLU 52 HB2 -0.01 -0.13 0.06 -0.04 2.09 1.96 1denA14 GLU 52 HB3 0.11 0.05 -0.01 -0.04 1.99 2.11 1denA14 GLU 52 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 1denA14 GLU 52 HG3 0.02 0.09 0.06 -0.04 2.34 2.47 1denA14 CYS 53 H -0.21 0.19 -0.49 -0.55 8.50 7.44 1denA14 CYS 53 HA -1.69 0.12 0.48 -0.75 4.58 2.74 1denA14 CYS 53 HB2 -0.28 0.12 0.02 -0.04 2.97 2.79 1denA14 CYS 53 HB3 -0.30 0.10 0.10 -0.04 2.97 2.83 1denA14 ARG 54 H -0.26 0.44 -0.11 -0.55 8.46 7.98 1denA14 ARG 54 HA -0.32 -0.10 0.32 -0.75 4.34 3.49 1denA14 ARG 54 HB2 -0.16 0.09 0.20 -0.04 1.90 1.99 1denA14 ARG 54 HB3 -0.17 0.05 0.04 -0.04 1.80 1.68 1denA14 ARG 54 HG2 -0.22 -0.08 0.03 -0.04 1.67 1.35 1denA14 ARG 54 HG3 -0.16 0.09 0.15 -0.04 1.67 1.71 1denA14 ARG 54 HD2 -0.11 0.08 0.01 -0.04 3.22 3.16 1denA14 ARG 54 HD3 -0.09 -0.02 0.07 -0.04 3.22 3.14 1denA14 ARG 55 H -0.17 0.32 -0.39 -0.55 8.46 7.68 1denA14 ARG 55 HA -0.09 0.14 0.36 -0.75 4.34 4.00 1denA14 ARG 55 HB2 -0.08 0.17 0.04 -0.04 1.90 1.99 1denA14 ARG 55 HB3 -0.05 -0.02 -0.06 -0.04 1.80 1.63 1denA14 ARG 55 HG2 -0.05 0.01 0.00 -0.04 1.67 1.59 1denA14 ARG 55 HG3 -0.07 0.01 -0.03 -0.04 1.67 1.54 1denA14 ARG 55 HD2 -0.01 0.05 0.06 -0.04 3.22 3.29 1denA14 ARG 55 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 1denA14 THR 56 H -0.17 0.22 -0.40 -0.55 8.28 7.38 1denA14 THR 56 HA -0.06 0.09 0.51 -0.75 4.39 4.17 1denA14 THR 56 HB -0.00 0.01 -0.06 -0.04 4.32 4.23 1denA14 THR 56 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 1denA14 CYS 57 H -0.28 0.50 0.15 -0.55 8.50 8.33 1denA14 CYS 57 HA -0.19 0.02 0.35 -0.75 4.58 4.00 1denA14 CYS 57 HB2 -0.47 -0.03 -0.17 -0.04 2.97 2.26 1denA14 CYS 57 HB3 -0.68 -0.02 -0.04 -0.04 2.97 2.19 1denA14 ILE 58 H -0.27 0.25 -0.33 -0.55 8.25 7.35 1denA14 ILE 58 HA -0.26 0.15 0.77 -0.75 4.18 4.09 1denA14 ILE 58 HB -0.18 0.20 -0.03 -0.04 1.89 1.84 1denA14 ILE 58 HG12 -0.41 -0.20 -0.18 -0.04 1.49 0.65 1denA14 ILE 58 HG13 -0.21 -0.00 -0.03 -0.04 1.21 0.93 1denA14 ILE 58 HG23 -0.10 -0.02 -0.02 -0.04 0.93 0.75 1denA14 ILE 58 HD13 -0.54 0.04 -0.30 -0.04 0.88 0.04 1denA14 ARG 59 H -0.14 -0.05 -0.48 -0.55 8.46 7.24 1denA14 ARG 59 HA -0.06 0.14 0.29 -0.75 4.34 3.95 1denA14 ARG 59 HB2 -0.05 0.02 -0.23 -0.04 1.90 1.59 1denA14 ARG 59 HB3 -0.04 -0.01 0.32 -0.04 1.80 2.02 1denA14 ARG 59 HG2 -0.03 0.03 0.10 -0.04 1.67 1.73 1denA14 ARG 59 HG3 -0.03 -0.09 0.09 -0.04 1.67 1.61 1denA14 ARG 59 HD2 -0.02 -0.10 0.08 -0.04 3.22 3.14 1denA14 ARG 59 HD3 -0.02 0.09 0.06 -0.04 3.22 3.31 1denA14 LYS 60 H -0.04 0.10 0.09 -0.55 8.42 8.01 1denA14 LYS 60 HA -0.04 0.13 0.36 -0.75 4.32 4.01 1denA14 LYS 60 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 1denA14 LYS 60 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 1denA14 LYS 60 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 1denA14 LYS 60 HG3 -0.02 0.01 0.01 -0.04 1.46 1.41 1denA14 LYS 60 HD2 -0.03 -0.00 -0.09 -0.04 1.69 1.52 1denA14 LYS 60 HD3 -0.02 0.01 0.06 -0.04 1.68 1.69 1denA14 LYS 60 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.93 1denA14 LYS 60 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92