============================================================================= 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 -2.643 -4.081 8.760 -99.200 -91.000 TYR 17 0.840 19.577 0.070 -1.424 -99.200 -91.000 PHE 23 1.000 -0.413 7.853 -1.646 -99.200 -91.000 TYR 24 0.840 -0.953 1.810 5.605 -99.200 -91.000 TYR 25 0.840 -8.638 -0.048 3.292 -99.200 -91.000 PHE 35 1.000 3.916 1.388 1.531 -99.200 -91.000 TRP 37 1.040 8.125 0.378 -2.967 -99.200 -91.000 TRP6 37 1.020 8.490 1.498 -5.057 -99.200 -91.000 PHE 47 1.000 -3.021 -0.969 -3.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA16 GLN 1 HA -0.00 -0.04 0.14 -0.75 4.36 3.70 1denA16 GLN 1 HB2 -0.01 0.06 0.01 -0.04 2.15 2.17 1denA16 GLN 1 HB3 -0.00 -0.06 0.02 -0.04 2.02 1.94 1denA16 GLN 1 HG2 0.00 -0.12 -0.04 -0.04 2.40 2.20 1denA16 GLN 1 HG3 -0.00 0.14 -0.34 -0.04 2.39 2.14 1denA16 GLN 1 HE21 -0.01 0.21 -0.05 -0.04 6.97 7.09 1denA16 GLN 1 HE22 -0.00 -0.07 -0.00 -0.04 7.69 7.58 1denA16 PRO 2 HA -0.03 -0.06 0.43 -0.51 4.44 4.28 1denA16 PRO 2 HB2 -0.03 -0.00 0.14 -0.04 2.28 2.35 1denA16 PRO 2 HB3 -0.04 0.06 0.15 -0.04 2.02 2.15 1denA16 PRO 2 HG2 -0.02 0.00 0.08 -0.04 2.03 2.05 1denA16 PRO 2 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1denA16 PRO 2 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 1denA16 PRO 2 HD3 -0.01 0.09 0.13 -0.04 3.65 3.82 1denA16 LEU 3 H -0.04 0.01 0.25 -0.55 8.37 8.04 1denA16 LEU 3 HA -0.04 0.01 0.40 -0.75 4.35 3.96 1denA16 LEU 3 HB2 -0.05 -0.04 -0.20 -0.04 1.64 1.31 1denA16 LEU 3 HB3 -0.02 0.08 0.23 -0.04 1.64 1.89 1denA16 LEU 3 HG -0.04 0.09 -0.06 -0.04 1.64 1.59 1denA16 LEU 3 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1denA16 LEU 3 HD23 0.01 -0.02 -0.18 -0.04 0.89 0.66 1denA16 ARG 4 H 0.00 0.06 0.12 -0.55 8.46 8.09 1denA16 ARG 4 HA 0.01 0.26 0.70 -0.75 4.34 4.55 1denA16 ARG 4 HB2 0.01 0.45 -0.12 -0.04 1.90 2.20 1denA16 ARG 4 HB3 0.02 -0.17 0.03 -0.04 1.80 1.65 1denA16 ARG 4 HG2 0.01 0.15 0.04 -0.04 1.67 1.83 1denA16 ARG 4 HG3 0.01 -0.24 0.14 -0.04 1.67 1.55 1denA16 ARG 4 HD2 0.01 0.23 0.01 -0.04 3.22 3.42 1denA16 ARG 4 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 1denA16 LYS 5 H 0.02 0.27 0.17 -0.55 8.42 8.32 1denA16 LYS 5 HA 0.02 0.13 0.64 -0.75 4.32 4.37 1denA16 LYS 5 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 1denA16 LYS 5 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 1denA16 LYS 5 HG2 0.01 0.02 0.08 -0.04 1.46 1.53 1denA16 LYS 5 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1denA16 LYS 5 HD2 0.02 -0.02 -0.13 -0.04 1.69 1.52 1denA16 LYS 5 HD3 0.01 0.05 -0.02 -0.04 1.68 1.69 1denA16 LYS 5 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 1denA16 LYS 5 HE3 0.02 0.04 -0.01 -0.04 2.99 2.99 1denA16 LEU 6 H 0.03 0.11 -0.20 -0.55 8.37 7.75 1denA16 LEU 6 HA 0.02 0.08 0.34 -0.75 4.35 4.04 1denA16 LEU 6 HB2 0.03 0.05 0.07 -0.04 1.64 1.75 1denA16 LEU 6 HB3 0.06 0.00 -0.02 -0.04 1.64 1.64 1denA16 LEU 6 HG 0.05 0.08 -0.07 -0.04 1.64 1.67 1denA16 LEU 6 HD13 0.04 0.00 -0.40 -0.04 0.93 0.53 1denA16 LEU 6 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 1denA16 CYS 7 H 0.06 0.17 -0.60 -0.55 8.50 7.58 1denA16 CYS 7 HA 0.19 0.05 0.44 -0.75 4.58 4.50 1denA16 CYS 7 HB2 0.06 0.18 0.07 -0.04 2.97 3.24 1denA16 CYS 7 HB3 0.14 0.02 0.04 -0.04 2.97 3.13 1denA16 ILE 8 H 0.04 0.11 -0.21 -0.55 8.25 7.64 1denA16 ILE 8 HA -0.10 0.09 0.58 -0.75 4.18 3.99 1denA16 ILE 8 HB 0.01 0.00 0.17 -0.04 1.89 2.03 1denA16 ILE 8 HG12 0.04 0.01 0.00 -0.04 1.49 1.50 1denA16 ILE 8 HG13 0.06 0.05 0.04 -0.04 1.21 1.32 1denA16 ILE 8 HG23 -0.02 -0.00 0.06 -0.04 0.93 0.93 1denA16 ILE 8 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 1denA16 LEU 9 H 0.01 0.23 -0.34 -0.55 8.37 7.72 1denA16 LEU 9 HA 0.08 0.04 0.41 -0.75 4.35 4.13 1denA16 LEU 9 HB2 0.03 0.08 0.10 -0.04 1.64 1.81 1denA16 LEU 9 HB3 0.04 -0.03 0.14 -0.04 1.64 1.75 1denA16 LEU 9 HG 0.03 0.10 -0.01 -0.04 1.64 1.71 1denA16 LEU 9 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 1denA16 LEU 9 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1denA16 HIS 10 H -0.13 0.09 -0.67 -0.55 8.41 7.17 1denA16 HIS 10 HA 0.22 0.04 0.29 -0.75 4.63 4.43 1denA16 HIS 10 HB2 -0.01 0.21 0.08 -0.04 3.26 3.51 1denA16 HIS 10 HB3 -0.00 -0.18 0.18 -0.04 3.20 3.15 1denA16 HIS 10 HD2 0.16 -0.10 0.08 -0.04 6.97 7.06 1denA16 HIS 10 HE1 0.01 -0.02 0.04 -0.04 7.75 7.75 1denA16 ARG 11 H -0.19 0.03 0.09 -0.55 8.46 7.84 1denA16 ARG 11 HA -0.48 0.07 0.26 -0.75 4.34 3.43 1denA16 ARG 11 HB2 -1.29 -0.03 -0.02 -0.04 1.90 0.52 1denA16 ARG 11 HB3 -1.17 -0.02 0.04 -0.04 1.80 0.61 1denA16 ARG 11 HG2 -0.13 0.02 -0.27 -0.04 1.67 1.26 1denA16 ARG 11 HG3 -0.21 -0.02 -0.04 -0.04 1.67 1.35 1denA16 ARG 11 HD2 -0.54 -0.02 0.04 -0.04 3.22 2.66 1denA16 ARG 11 HD3 -0.18 0.01 0.05 -0.04 3.22 3.06 1denA16 ASN 12 H -0.31 0.12 -0.10 -0.55 8.53 7.69 1denA16 ASN 12 HA 0.06 0.16 0.60 -0.75 4.76 4.82 1denA16 ASN 12 HB2 0.05 -0.10 0.05 -0.04 2.88 2.85 1denA16 ASN 12 HB3 0.01 0.25 -0.03 -0.04 2.79 2.98 1denA16 ASN 12 HD21 0.06 -0.19 0.04 -0.04 7.03 6.89 1denA16 ASN 12 HD22 -0.09 0.03 -0.51 -0.04 7.74 7.14 1denA16 PRO 13 HA 0.49 0.02 0.50 -0.51 4.44 4.95 1denA16 PRO 13 HB2 0.11 0.07 0.13 -0.04 2.28 2.55 1denA16 PRO 13 HB3 0.10 0.00 0.11 -0.04 2.02 2.19 1denA16 PRO 13 HG2 0.12 0.07 0.07 -0.04 2.03 2.25 1denA16 PRO 13 HG3 0.32 0.26 0.13 -0.04 2.03 2.70 1denA16 PRO 13 HD2 0.12 0.16 0.11 -0.04 3.68 4.03 1denA16 PRO 13 HD3 0.23 0.08 -0.08 -0.04 3.65 3.84 1denA16 GLY 14 H 0.13 0.16 -0.08 -0.55 8.43 8.09 1denA16 GLY 14 HA2 0.08 0.10 0.24 -0.51 4.01 3.92 1denA16 GLY 14 HA3 0.14 0.06 0.55 -0.51 4.01 4.25 1denA16 ARG 15 H 0.03 0.21 0.06 -0.55 8.46 8.21 1denA16 ARG 15 HA -0.02 0.11 0.57 -0.75 4.34 4.25 1denA16 ARG 15 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.90 1denA16 ARG 15 HB3 -0.01 0.03 0.18 -0.04 1.80 1.96 1denA16 ARG 15 HG2 -0.06 0.04 -0.16 -0.04 1.67 1.46 1denA16 ARG 15 HG3 -0.04 0.01 -0.03 -0.04 1.67 1.57 1denA16 ARG 15 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1denA16 ARG 15 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 1denA16 CYS 16 H -0.07 0.20 0.03 -0.55 8.50 8.12 1denA16 CYS 16 HA -0.20 0.21 0.51 -0.75 4.58 4.35 1denA16 CYS 16 HB2 0.00 0.23 -0.40 -0.04 2.97 2.77 1denA16 CYS 16 HB3 -0.02 -0.42 -0.03 -0.04 2.97 2.46 1denA16 TYR 17 H -0.04 -0.07 0.05 -0.55 8.29 7.68 1denA16 TYR 17 HA -0.05 0.24 0.59 -0.75 4.56 4.59 1denA16 TYR 17 HB2 -0.12 -0.24 0.08 -0.04 3.06 2.74 1denA16 TYR 17 HB3 -0.09 0.17 0.06 -0.04 2.98 3.07 1denA16 TYR 17 HD2 -0.06 -0.07 -0.06 -0.04 7.15 6.92 1denA16 TYR 17 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 1denA16 GLN 18 H 0.03 0.03 -0.01 -0.55 8.47 7.97 1denA16 GLN 18 HA -0.11 -0.00 0.25 -0.75 4.36 3.74 1denA16 GLN 18 HB2 -0.02 0.15 0.41 -0.04 2.15 2.64 1denA16 GLN 18 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.95 1denA16 GLN 18 HG2 -0.06 -0.02 -0.10 -0.04 2.40 2.17 1denA16 GLN 18 HG3 -0.03 0.02 -0.00 -0.04 2.39 2.34 1denA16 GLN 18 HE21 -0.10 -0.02 -0.42 -0.04 6.97 6.39 1denA16 GLN 18 HE22 -0.07 0.02 -0.18 -0.04 7.69 7.42 1denA16 LYS 19 H -0.28 0.15 0.15 -0.55 8.42 7.88 1denA16 LYS 19 HA -0.15 0.15 0.60 -0.75 4.32 4.17 1denA16 LYS 19 HB2 -0.16 -0.05 -0.41 -0.04 1.87 1.22 1denA16 LYS 19 HB3 -0.25 0.01 -0.08 -0.04 1.79 1.43 1denA16 LYS 19 HG2 -0.17 0.04 0.03 -0.04 1.46 1.32 1denA16 LYS 19 HG3 -0.15 0.03 0.10 -0.04 1.46 1.40 1denA16 LYS 19 HD2 -0.27 -0.05 -0.03 -0.04 1.69 1.29 1denA16 LYS 19 HD3 -0.20 0.02 -0.03 -0.04 1.68 1.42 1denA16 LYS 19 HE2 -0.14 0.02 0.01 -0.04 2.99 2.83 1denA16 LYS 19 HE3 -0.17 0.00 0.01 -0.04 2.99 2.80 1denA16 ILE 20 H -0.41 0.46 0.19 -0.55 8.25 7.95 1denA16 ILE 20 HA -0.22 0.22 0.89 -0.75 4.18 4.32 1denA16 ILE 20 HB -1.19 -0.01 -0.01 -0.04 1.89 0.64 1denA16 ILE 20 HG12 -0.76 -0.24 -0.24 -0.04 1.49 0.20 1denA16 ILE 20 HG13 -1.34 0.11 -0.07 -0.04 1.21 -0.13 1denA16 ILE 20 HG23 -0.06 0.04 -0.08 -0.04 0.93 0.79 1denA16 ILE 20 HD13 -0.26 0.03 -0.13 -0.04 0.88 0.48 1denA16 PRO 21 HA -0.17 0.04 0.73 -0.51 4.44 4.52 1denA16 PRO 21 HB2 -0.11 0.07 0.02 -0.04 2.28 2.22 1denA16 PRO 21 HB3 -0.11 -0.01 0.08 -0.04 2.02 1.94 1denA16 PRO 21 HG2 -0.02 0.03 0.13 -0.04 2.03 2.13 1denA16 PRO 21 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 1denA16 PRO 21 HD2 -0.06 0.11 0.28 -0.04 3.68 3.96 1denA16 PRO 21 HD3 -0.10 0.15 0.10 -0.04 3.65 3.77 1denA16 ALA 22 H -0.23 0.52 0.38 -0.55 8.40 8.53 1denA16 ALA 22 HA 0.17 0.16 0.63 -0.75 4.34 4.55 1denA16 ALA 22 HB3 0.12 0.01 -0.02 -0.04 1.41 1.48 1denA16 PHE 23 H 0.59 0.62 0.35 -0.55 8.34 9.35 1denA16 PHE 23 HA 0.49 0.04 0.97 -0.75 4.62 5.37 1denA16 PHE 23 HB2 0.27 -0.07 -0.26 -0.04 3.15 3.05 1denA16 PHE 23 HB3 0.21 0.03 -0.18 -0.04 3.06 3.08 1denA16 PHE 23 HD2 0.15 0.12 -0.49 -0.04 7.28 7.01 1denA16 PHE 23 HE2 0.09 0.06 -0.05 -0.04 7.38 7.44 1denA16 PHE 23 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.30 1denA16 TYR 24 H 0.49 0.82 0.31 -0.55 8.29 9.36 1denA16 TYR 24 HA 0.22 0.27 0.73 -0.75 4.56 5.03 1denA16 TYR 24 HB2 -0.22 0.07 -0.02 -0.04 3.06 2.85 1denA16 TYR 24 HB3 -0.64 -0.06 -0.19 -0.04 2.98 2.04 1denA16 TYR 24 HD2 0.07 0.06 -0.18 -0.04 7.15 7.06 1denA16 TYR 24 HE2 0.11 0.04 -0.07 -0.04 6.85 6.89 1denA16 TYR 25 H 0.20 0.23 0.11 -0.55 8.29 8.29 1denA16 TYR 25 HA -0.21 0.02 0.31 -0.75 4.56 3.93 1denA16 TYR 25 HB2 -0.08 -0.05 0.01 -0.04 3.06 2.90 1denA16 TYR 25 HB3 -0.06 0.16 0.20 -0.04 2.98 3.24 1denA16 TYR 25 HD2 -0.10 -0.01 -0.22 -0.04 7.15 6.78 1denA16 TYR 25 HE2 -0.07 -0.01 -0.17 -0.04 6.85 6.56 1denA16 ASN 26 H -0.30 0.53 0.46 -0.55 8.53 8.67 1denA16 ASN 26 HA -0.41 0.11 0.65 -0.75 4.76 4.36 1denA16 ASN 26 HB2 -0.43 0.05 0.20 -0.04 2.88 2.66 1denA16 ASN 26 HB3 -0.16 0.02 0.33 -0.04 2.79 2.94 1denA16 ASN 26 HD21 0.07 0.02 0.05 -0.04 7.03 7.13 1denA16 ASN 26 HD22 0.09 0.06 0.01 -0.04 7.74 7.85 1denA16 GLN 27 H -0.20 0.28 0.18 -0.55 8.47 8.19 1denA16 GLN 27 HA -0.49 0.12 0.46 -0.75 4.36 3.70 1denA16 GLN 27 HB2 -0.08 0.01 0.20 -0.04 2.15 2.23 1denA16 GLN 27 HB3 -0.18 0.05 0.19 -0.04 2.02 2.03 1denA16 GLN 27 HG2 -0.79 -0.00 -0.07 -0.04 2.40 1.49 1denA16 GLN 27 HG3 -0.46 0.12 0.09 -0.04 2.39 2.10 1denA16 GLN 27 HE21 -1.03 -0.05 0.12 -0.04 6.97 5.97 1denA16 GLN 27 HE22 -0.46 0.19 0.20 -0.04 7.69 7.58 1denA16 LYS 28 H -0.14 0.04 -0.53 -0.55 8.42 7.24 1denA16 LYS 28 HA -0.03 0.19 0.60 -0.75 4.32 4.32 1denA16 LYS 28 HB2 -0.00 -0.09 -0.02 -0.04 1.87 1.72 1denA16 LYS 28 HB3 -0.00 0.05 0.00 -0.04 1.79 1.80 1denA16 LYS 28 HG2 0.00 0.14 -0.01 -0.04 1.46 1.55 1denA16 LYS 28 HG3 0.01 -0.12 -0.47 -0.04 1.46 0.84 1denA16 LYS 28 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1denA16 LYS 28 HD3 0.03 0.03 -0.04 -0.04 1.68 1.65 1denA16 LYS 28 HE2 0.08 -0.05 -0.05 -0.04 2.99 2.93 1denA16 LYS 28 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 1denA16 LYS 29 H -0.06 -0.10 0.08 -0.55 8.42 7.79 1denA16 LYS 29 HA -0.00 0.12 0.53 -0.75 4.32 4.22 1denA16 LYS 29 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 1denA16 LYS 29 HB3 -0.05 0.01 0.21 -0.04 1.79 1.92 1denA16 LYS 29 HG2 0.01 0.04 -0.43 -0.04 1.46 1.04 1denA16 LYS 29 HG3 0.02 0.03 -0.02 -0.04 1.46 1.45 1denA16 LYS 29 HD2 0.01 -0.01 -0.13 -0.04 1.69 1.52 1denA16 LYS 29 HD3 0.04 0.02 -0.18 -0.04 1.68 1.51 1denA16 LYS 29 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 1denA16 LYS 29 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 1denA16 LYS 30 H -0.09 0.26 0.23 -0.55 8.42 8.26 1denA16 LYS 30 HA 0.05 0.03 0.31 -0.75 4.32 3.97 1denA16 LYS 30 HB2 0.01 0.17 -0.65 -0.04 1.87 1.36 1denA16 LYS 30 HB3 0.05 0.02 0.17 -0.04 1.79 1.99 1denA16 LYS 30 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.30 1denA16 LYS 30 HG3 -0.04 -0.01 -0.34 -0.04 1.46 1.03 1denA16 LYS 30 HD2 0.00 -0.00 -0.09 -0.04 1.69 1.56 1denA16 LYS 30 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1denA16 LYS 30 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 1denA16 LYS 30 HE3 0.12 0.00 -0.04 -0.04 2.99 3.03 1denA16 GLN 31 H 0.11 0.27 0.18 -0.55 8.47 8.49 1denA16 GLN 31 HA 0.06 0.07 0.31 -0.75 4.36 4.05 1denA16 GLN 31 HB2 0.03 0.27 -0.01 -0.04 2.15 2.40 1denA16 GLN 31 HB3 0.03 -0.04 -0.27 -0.04 2.02 1.70 1denA16 GLN 31 HG2 0.02 0.08 -0.05 -0.04 2.40 2.41 1denA16 GLN 31 HG3 -0.02 -0.04 0.10 -0.04 2.39 2.40 1denA16 GLN 31 HE21 0.04 -0.03 -0.11 -0.04 6.97 6.83 1denA16 GLN 31 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 1denA16 CYS 32 H 0.00 0.18 0.09 -0.55 8.50 8.22 1denA16 CYS 32 HA 0.05 0.11 0.57 -0.75 4.58 4.56 1denA16 CYS 32 HB2 -0.07 -0.02 0.06 -0.04 2.97 2.90 1denA16 CYS 32 HB3 0.03 -0.04 0.04 -0.04 2.97 2.96 1denA16 GLU 33 H -0.09 0.50 0.47 -0.55 8.60 8.93 1denA16 GLU 33 HA 0.20 0.15 0.75 -0.75 4.29 4.64 1denA16 GLU 33 HB2 0.06 -0.00 0.12 -0.04 2.09 2.23 1denA16 GLU 33 HB3 0.01 0.00 0.13 -0.04 1.99 2.09 1denA16 GLU 33 HG2 0.21 -0.02 0.02 -0.04 2.34 2.52 1denA16 GLU 33 HG3 0.28 0.23 -0.10 -0.04 2.34 2.70 1denA16 GLY 34 H 0.15 0.12 0.18 -0.55 8.43 8.34 1denA16 GLY 34 HA2 -0.45 0.15 0.82 -0.51 4.01 4.03 1denA16 GLY 34 HA3 -0.42 0.05 0.38 -0.51 4.01 3.52 1denA16 PHE 35 H 0.22 0.44 0.02 -0.55 8.34 8.47 1denA16 PHE 35 HA 0.01 0.17 0.77 -0.75 4.62 4.82 1denA16 PHE 35 HB2 -0.12 0.00 -0.03 -0.04 3.15 2.96 1denA16 PHE 35 HB3 0.21 -0.02 -0.22 -0.04 3.06 2.99 1denA16 PHE 35 HD2 0.10 -0.02 -0.34 -0.04 7.28 6.97 1denA16 PHE 35 HE2 0.13 0.01 -0.17 -0.04 7.38 7.31 1denA16 PHE 35 HZ 0.11 0.04 -0.21 -0.04 7.32 7.22 1denA16 THR 36 H 0.09 0.15 0.07 -0.55 8.28 8.04 1denA16 THR 36 HA -0.23 0.13 0.65 -0.75 4.39 4.18 1denA16 THR 36 HB -0.03 -0.02 0.11 -0.04 4.32 4.34 1denA16 THR 36 HG23 -0.11 0.00 -0.22 -0.04 1.22 0.85 1denA16 TRP 37 H -0.32 0.65 0.28 -0.55 7.97 8.03 1denA16 TRP 37 HA -0.35 -0.01 0.76 -0.75 4.62 4.26 1denA16 TRP 37 HB2 -0.72 -0.09 -0.05 -0.04 3.23 2.33 1denA16 TRP 37 HB3 -0.37 0.21 0.04 -0.04 3.23 3.06 1denA16 TRP 37 HD1 0.03 -0.04 0.20 -0.04 7.22 7.38 1denA16 TRP 37 HE1 0.02 -0.20 -0.57 -0.04 10.20 9.41 1denA16 TRP 37 HE3 -0.06 0.03 -0.23 -0.04 7.59 7.29 1denA16 TRP 37 HZ2 0.01 -0.03 -0.27 -0.04 7.44 7.10 1denA16 TRP 37 HZ3 0.00 -0.03 -0.09 -0.04 7.13 6.98 1denA16 TRP 37 HH2 0.01 -0.02 -0.07 -0.04 7.19 7.07 1denA16 SER 38 H -0.06 0.24 0.22 -0.55 8.46 8.32 1denA16 SER 38 HA -0.25 -0.06 0.37 -0.75 4.49 3.80 1denA16 SER 38 HB2 0.00 0.13 -0.18 -0.04 3.95 3.86 1denA16 SER 38 HB3 0.01 -0.04 -0.04 -0.04 3.93 3.82 1denA16 GLY 39 H -0.11 -0.10 0.13 -0.55 8.43 7.80 1denA16 GLY 39 HA2 -0.31 0.14 0.33 -0.51 4.01 3.65 1denA16 GLY 39 HA3 0.03 0.05 0.26 -0.51 4.01 3.84 1denA16 CYS 40 H 0.01 -0.17 -0.25 -0.55 8.50 7.54 1denA16 CYS 40 HA 0.31 0.22 0.49 -0.75 4.58 4.86 1denA16 CYS 40 HB2 0.13 0.06 0.14 -0.04 2.97 3.26 1denA16 CYS 40 HB3 0.11 0.04 -0.24 -0.04 2.97 2.84 1denA16 GLY 41 H 0.24 -0.08 -0.28 -0.55 8.43 7.76 1denA16 GLY 41 HA2 0.17 0.15 0.46 -0.51 4.01 4.28 1denA16 GLY 41 HA3 0.24 -0.09 0.35 -0.51 4.01 4.00 1denA16 GLY 42 H 0.37 0.33 0.08 -0.55 8.43 8.67 1denA16 GLY 42 HA2 0.13 0.02 0.37 -0.51 4.01 4.02 1denA16 GLY 42 HA3 -0.19 0.13 0.46 -0.51 4.01 3.90 1denA16 ASN 43 H 0.02 0.14 -0.01 -0.55 8.53 8.14 1denA16 ASN 43 HA -0.03 0.23 0.74 -0.75 4.76 4.95 1denA16 ASN 43 HB2 0.01 -0.05 0.14 -0.04 2.88 2.94 1denA16 ASN 43 HB3 -0.00 0.04 0.11 -0.04 2.79 2.90 1denA16 ASN 43 HD21 0.01 0.07 -0.05 -0.04 7.03 7.03 1denA16 ASN 43 HD22 0.04 -0.05 -0.13 -0.04 7.74 7.55 1denA16 SER 44 H -0.04 0.09 0.10 -0.55 8.46 8.07 1denA16 SER 44 HA -0.09 0.12 0.45 -0.75 4.49 4.22 1denA16 SER 44 HB2 -0.02 0.16 0.20 -0.04 3.95 4.25 1denA16 SER 44 HB3 -0.02 0.00 0.13 -0.04 3.93 4.00 1denA16 ASN 45 H -0.06 0.25 0.08 -0.55 8.53 8.26 1denA16 ASN 45 HA -0.18 0.06 0.29 -0.75 4.76 4.18 1denA16 ASN 45 HB2 0.08 0.26 0.19 -0.04 2.88 3.36 1denA16 ASN 45 HB3 -0.00 0.19 -0.05 -0.04 2.79 2.88 1denA16 ASN 45 HD21 0.15 0.04 -0.10 -0.04 7.03 7.07 1denA16 ASN 45 HD22 0.23 -0.03 0.13 -0.04 7.74 8.03 1denA16 ARG 46 H -0.43 0.58 -0.81 -0.55 8.46 7.25 1denA16 ARG 46 HA 0.12 0.09 0.64 -0.75 4.34 4.43 1denA16 ARG 46 HB2 -0.07 -0.19 -0.15 -0.04 1.90 1.45 1denA16 ARG 46 HB3 -0.30 0.23 -0.01 -0.04 1.80 1.69 1denA16 ARG 46 HG2 -0.14 -0.04 -0.07 -0.04 1.67 1.38 1denA16 ARG 46 HG3 -0.50 -0.07 -0.03 -0.04 1.67 1.03 1denA16 ARG 46 HD2 -0.44 0.05 -0.12 -0.04 3.22 2.66 1denA16 ARG 46 HD3 -0.34 -0.03 -0.46 -0.04 3.22 2.35 1denA16 PHE 47 H 0.35 0.60 0.21 -0.55 8.34 8.95 1denA16 PHE 47 HA 0.04 0.13 0.79 -0.75 4.62 4.82 1denA16 PHE 47 HB2 0.14 -0.01 -0.14 -0.04 3.15 3.10 1denA16 PHE 47 HB3 0.04 -0.10 -0.07 -0.04 3.06 2.89 1denA16 PHE 47 HD2 0.04 0.03 -0.19 -0.04 7.28 7.12 1denA16 PHE 47 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 1denA16 PHE 47 HZ -0.03 -0.05 -0.10 -0.04 7.32 7.10 1denA16 LYS 48 H 0.20 0.13 0.13 -0.55 8.42 8.32 1denA16 LYS 48 HA 0.28 0.16 0.54 -0.75 4.32 4.54 1denA16 LYS 48 HB2 0.09 -0.09 0.14 -0.04 1.87 1.97 1denA16 LYS 48 HB3 0.11 0.04 -0.01 -0.04 1.79 1.89 1denA16 LYS 48 HG2 0.08 0.07 -0.01 -0.04 1.46 1.56 1denA16 LYS 48 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 1denA16 LYS 48 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 1denA16 LYS 48 HD3 0.06 0.01 -0.00 -0.04 1.68 1.71 1denA16 LYS 48 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1denA16 LYS 48 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 1denA16 THR 49 H 0.05 0.05 0.08 -0.55 8.28 7.91 1denA16 THR 49 HA -0.40 0.30 0.77 -0.75 4.39 4.31 1denA16 THR 49 HB -0.14 0.04 0.15 -0.04 4.32 4.32 1denA16 THR 49 HG23 -0.00 0.07 -0.11 -0.04 1.22 1.13 1denA16 ILE 50 H -0.48 0.28 0.11 -0.55 8.25 7.61 1denA16 ILE 50 HA -0.31 0.10 0.40 -0.75 4.18 3.62 1denA16 ILE 50 HB -0.22 0.03 0.10 -0.04 1.89 1.76 1denA16 ILE 50 HG12 -0.39 0.15 -0.00 -0.04 1.49 1.20 1denA16 ILE 50 HG13 -0.89 -0.05 0.04 -0.04 1.21 0.26 1denA16 ILE 50 HG23 -0.10 -0.01 0.05 -0.04 0.93 0.83 1denA16 ILE 50 HD13 0.00 0.02 0.03 -0.04 0.88 0.89 1denA16 GLU 51 H -0.18 -0.01 -0.35 -0.55 8.60 7.52 1denA16 GLU 51 HA -0.14 0.20 0.44 -0.75 4.29 4.03 1denA16 GLU 51 HB2 -0.09 -0.06 0.08 -0.04 2.09 1.97 1denA16 GLU 51 HB3 -0.09 0.13 -0.00 -0.04 1.99 1.99 1denA16 GLU 51 HG2 -0.09 0.06 -0.02 -0.04 2.34 2.25 1denA16 GLU 51 HG3 -0.10 -0.09 0.06 -0.04 2.34 2.16 1denA16 GLU 52 H -0.12 -0.01 -0.12 -0.55 8.60 7.80 1denA16 GLU 52 HA -0.10 0.12 0.33 -0.75 4.29 3.89 1denA16 GLU 52 HB2 -0.06 -0.08 0.08 -0.04 2.09 2.00 1denA16 GLU 52 HB3 0.05 0.07 -0.01 -0.04 1.99 2.05 1denA16 GLU 52 HG2 -0.01 0.10 0.05 -0.04 2.34 2.44 1denA16 GLU 52 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 1denA16 CYS 53 H -0.29 0.17 -0.60 -0.55 8.50 7.24 1denA16 CYS 53 HA -1.97 0.10 0.41 -0.75 4.58 2.36 1denA16 CYS 53 HB2 -0.26 0.12 -0.02 -0.04 2.97 2.76 1denA16 CYS 53 HB3 -0.31 0.11 0.07 -0.04 2.97 2.80 1denA16 ARG 54 H -0.30 0.46 -0.09 -0.55 8.46 7.97 1denA16 ARG 54 HA -0.36 -0.09 0.31 -0.75 4.34 3.45 1denA16 ARG 54 HB2 -0.17 0.09 0.18 -0.04 1.90 1.95 1denA16 ARG 54 HB3 -0.18 0.05 0.05 -0.04 1.80 1.69 1denA16 ARG 54 HG2 -0.22 -0.09 -0.02 -0.04 1.67 1.30 1denA16 ARG 54 HG3 -0.17 0.11 0.15 -0.04 1.67 1.71 1denA16 ARG 54 HD2 -0.10 0.07 0.01 -0.04 3.22 3.15 1denA16 ARG 54 HD3 -0.07 -0.03 0.05 -0.04 3.22 3.13 1denA16 ARG 55 H -0.22 0.40 -0.34 -0.55 8.46 7.74 1denA16 ARG 55 HA -0.11 0.12 0.30 -0.75 4.34 3.90 1denA16 ARG 55 HB2 -0.14 0.17 0.03 -0.04 1.90 1.92 1denA16 ARG 55 HB3 -0.08 -0.02 -0.09 -0.04 1.80 1.57 1denA16 ARG 55 HG2 -0.08 0.01 -0.05 -0.04 1.67 1.52 1denA16 ARG 55 HG3 -0.11 0.04 -0.18 -0.04 1.67 1.37 1denA16 ARG 55 HD2 -0.05 0.04 0.02 -0.04 3.22 3.19 1denA16 ARG 55 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.12 1denA16 THR 56 H -0.24 0.25 -0.35 -0.55 8.28 7.40 1denA16 THR 56 HA -0.08 0.08 0.78 -0.75 4.39 4.41 1denA16 THR 56 HB -0.09 0.08 0.13 -0.04 4.32 4.40 1denA16 THR 56 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.14 1denA16 CYS 57 H -0.35 0.55 0.18 -0.55 8.50 8.34 1denA16 CYS 57 HA -0.26 0.01 0.39 -0.75 4.58 3.96 1denA16 CYS 57 HB2 -0.63 0.00 -0.16 -0.04 2.97 2.14 1denA16 CYS 57 HB3 -1.12 -0.01 -0.02 -0.04 2.97 1.78 1denA16 ILE 58 H -0.30 0.17 -0.31 -0.55 8.25 7.26 1denA16 ILE 58 HA -0.21 0.15 0.81 -0.75 4.18 4.17 1denA16 ILE 58 HB -0.17 0.20 0.03 -0.04 1.89 1.91 1denA16 ILE 58 HG12 -0.41 -0.19 -0.18 -0.04 1.49 0.66 1denA16 ILE 58 HG13 -0.17 -0.01 -0.05 -0.04 1.21 0.94 1denA16 ILE 58 HG23 -0.08 -0.01 0.00 -0.04 0.93 0.80 1denA16 ILE 58 HD13 -0.28 0.03 -0.26 -0.04 0.88 0.34 1denA16 ARG 59 H -0.16 -0.13 -0.46 -0.55 8.46 7.16 1denA16 ARG 59 HA -0.08 0.09 0.26 -0.75 4.34 3.85 1denA16 ARG 59 HB2 -0.06 0.03 -0.41 -0.04 1.90 1.42 1denA16 ARG 59 HB3 -0.05 -0.01 0.21 -0.04 1.80 1.91 1denA16 ARG 59 HG2 -0.04 -0.14 0.10 -0.04 1.67 1.55 1denA16 ARG 59 HG3 -0.05 -0.02 -0.20 -0.04 1.67 1.37 1denA16 ARG 59 HD2 -0.03 0.04 -0.09 -0.04 3.22 3.10 1denA16 ARG 59 HD3 -0.03 -0.08 0.01 -0.04 3.22 3.08 1denA16 LYS 60 H -0.05 0.08 0.06 -0.55 8.42 7.96 1denA16 LYS 60 HA -0.05 0.13 0.36 -0.75 4.32 4.01 1denA16 LYS 60 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 1denA16 LYS 60 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 1denA16 LYS 60 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 1denA16 LYS 60 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.41 1denA16 LYS 60 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1denA16 LYS 60 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1denA16 LYS 60 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1denA16 LYS 60 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93