============================================================================= 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 0.410 -3.250 8.456 -99.200 -91.000 TYR 17 0.840 21.468 0.151 0.995 -99.200 -91.000 PHE 23 1.000 -1.100 8.752 -1.793 -99.200 -91.000 TYR 24 0.840 -1.017 0.250 4.606 -99.200 -91.000 TYR 25 0.840 -8.116 -0.134 3.780 -99.200 -91.000 PHE 35 1.000 3.251 2.140 1.156 -99.200 -91.000 TRP 37 1.040 7.484 -0.692 -1.724 -99.200 -91.000 TRP6 37 1.020 9.392 -0.957 -3.155 -99.200 -91.000 PHE 47 1.000 -3.858 -0.268 -4.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA15 GLN 1 HA -0.02 -0.01 0.09 -0.75 4.36 3.66 1denA15 GLN 1 HB2 -0.01 -0.02 -0.01 -0.04 2.15 2.07 1denA15 GLN 1 HB3 -0.03 0.02 -0.05 -0.04 2.02 1.92 1denA15 GLN 1 HG2 -0.03 -0.09 0.02 -0.04 2.40 2.26 1denA15 GLN 1 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 1denA15 GLN 1 HE21 -0.02 -0.06 -0.01 -0.04 6.97 6.83 1denA15 GLN 1 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.65 1denA15 PRO 2 HA -0.00 -0.05 0.42 -0.51 4.44 4.30 1denA15 PRO 2 HB2 0.01 -0.02 0.12 -0.04 2.28 2.35 1denA15 PRO 2 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1denA15 PRO 2 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 1denA15 PRO 2 HG3 0.00 0.00 0.09 -0.04 2.03 2.08 1denA15 PRO 2 HD2 0.01 0.10 0.15 -0.04 3.68 3.89 1denA15 PRO 2 HD3 -0.00 0.07 0.14 -0.04 3.65 3.81 1denA15 LEU 3 H -0.01 0.04 0.26 -0.55 8.37 8.12 1denA15 LEU 3 HA 0.00 0.10 0.53 -0.75 4.35 4.23 1denA15 LEU 3 HB2 -0.00 0.06 0.12 -0.04 1.64 1.77 1denA15 LEU 3 HB3 -0.02 0.05 0.14 -0.04 1.64 1.76 1denA15 LEU 3 HG 0.01 -0.08 -0.22 -0.04 1.64 1.31 1denA15 LEU 3 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1denA15 LEU 3 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 1denA15 ARG 4 H 0.04 0.28 0.18 -0.55 8.46 8.41 1denA15 ARG 4 HA 0.04 0.14 0.67 -0.75 4.34 4.44 1denA15 ARG 4 HB2 0.06 -0.09 0.10 -0.04 1.90 1.93 1denA15 ARG 4 HB3 0.05 0.24 -0.13 -0.04 1.80 1.92 1denA15 ARG 4 HG2 0.10 0.10 0.01 -0.04 1.67 1.84 1denA15 ARG 4 HG3 0.11 -0.29 -0.08 -0.04 1.67 1.37 1denA15 ARG 4 HD2 0.07 0.14 -0.04 -0.04 3.22 3.35 1denA15 ARG 4 HD3 0.12 -0.01 -0.03 -0.04 3.22 3.26 1denA15 LYS 5 H 0.05 0.24 0.12 -0.55 8.42 8.28 1denA15 LYS 5 HA 0.07 0.17 0.39 -0.75 4.32 4.20 1denA15 LYS 5 HB2 0.05 0.04 0.09 -0.04 1.87 2.00 1denA15 LYS 5 HB3 0.04 0.07 0.09 -0.04 1.79 1.95 1denA15 LYS 5 HG2 0.04 -0.03 0.07 -0.04 1.46 1.50 1denA15 LYS 5 HG3 0.05 0.00 -0.20 -0.04 1.46 1.28 1denA15 LYS 5 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 1denA15 LYS 5 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1denA15 LYS 5 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.94 1denA15 LYS 5 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1denA15 LEU 6 H 0.08 0.11 -0.49 -0.55 8.37 7.53 1denA15 LEU 6 HA 0.09 0.11 0.48 -0.75 4.35 4.28 1denA15 LEU 6 HB2 0.08 0.05 0.07 -0.04 1.64 1.79 1denA15 LEU 6 HB3 0.13 0.07 -0.01 -0.04 1.64 1.78 1denA15 LEU 6 HG 0.11 -0.19 -0.00 -0.04 1.64 1.52 1denA15 LEU 6 HD13 0.07 0.03 0.05 -0.04 0.93 1.04 1denA15 LEU 6 HD23 0.04 0.04 -0.01 -0.04 0.89 0.91 1denA15 CYS 7 H 0.14 0.38 -0.41 -0.55 8.50 8.06 1denA15 CYS 7 HA 0.24 0.07 0.68 -0.75 4.58 4.81 1denA15 CYS 7 HB2 0.28 -0.04 0.00 -0.04 2.97 3.17 1denA15 CYS 7 HB3 0.12 0.16 0.11 -0.04 2.97 3.33 1denA15 ILE 8 H 0.12 0.16 -0.61 -0.55 8.25 7.38 1denA15 ILE 8 HA 0.07 0.14 0.68 -0.75 4.18 4.32 1denA15 ILE 8 HB 0.07 0.10 0.08 -0.04 1.89 2.10 1denA15 ILE 8 HG12 0.10 -0.07 -0.48 -0.04 1.49 1.01 1denA15 ILE 8 HG13 0.07 -0.03 -0.10 -0.04 1.21 1.11 1denA15 ILE 8 HG23 0.05 -0.00 0.05 -0.04 0.93 0.98 1denA15 ILE 8 HD13 0.12 0.05 0.03 -0.04 0.88 1.04 1denA15 LEU 9 H 0.12 0.07 0.02 -0.55 8.37 8.03 1denA15 LEU 9 HA 0.08 0.09 0.42 -0.75 4.35 4.18 1denA15 LEU 9 HB2 0.10 0.00 0.09 -0.04 1.64 1.80 1denA15 LEU 9 HB3 0.08 -0.01 0.18 -0.04 1.64 1.85 1denA15 LEU 9 HG 0.09 0.05 0.20 -0.04 1.64 1.94 1denA15 LEU 9 HD13 0.07 -0.03 0.02 -0.04 0.93 0.94 1denA15 LEU 9 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 1denA15 HIS 10 H 0.20 -0.02 -0.70 -0.55 8.41 7.35 1denA15 HIS 10 HA 0.18 -0.03 0.23 -0.75 4.63 4.26 1denA15 HIS 10 HB2 0.02 0.01 -0.16 -0.04 3.26 3.09 1denA15 HIS 10 HB3 -0.01 0.19 0.15 -0.04 3.20 3.50 1denA15 HIS 10 HD2 -0.05 0.06 -0.00 -0.04 6.97 6.93 1denA15 HIS 10 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.71 1denA15 ARG 11 H -1.43 0.04 0.04 -0.55 8.46 6.55 1denA15 ARG 11 HA -0.30 0.16 0.27 -0.75 4.34 3.71 1denA15 ARG 11 HB2 -0.77 0.05 -0.04 -0.04 1.90 1.10 1denA15 ARG 11 HB3 -2.54 -0.03 0.02 -0.04 1.80 -0.79 1denA15 ARG 11 HG2 -0.14 -0.01 -0.30 -0.04 1.67 1.18 1denA15 ARG 11 HG3 -0.28 0.01 -0.10 -0.04 1.67 1.26 1denA15 ARG 11 HD2 -1.13 -0.02 -0.01 -0.04 3.22 2.01 1denA15 ARG 11 HD3 -0.71 0.01 -0.08 -0.04 3.22 2.39 1denA15 ASN 12 H 0.21 0.22 -0.12 -0.55 8.53 8.29 1denA15 ASN 12 HA -0.04 0.11 0.53 -0.75 4.76 4.61 1denA15 ASN 12 HB2 -0.04 -0.14 -0.01 -0.04 2.88 2.65 1denA15 ASN 12 HB3 0.02 0.21 -0.25 -0.04 2.79 2.72 1denA15 ASN 12 HD21 -0.03 -0.28 -0.25 -0.04 7.03 6.43 1denA15 ASN 12 HD22 0.15 0.51 -0.52 -0.04 7.74 7.83 1denA15 PRO 13 HA -0.29 0.06 0.50 -0.51 4.44 4.20 1denA15 PRO 13 HB2 -0.15 0.11 0.01 -0.04 2.28 2.21 1denA15 PRO 13 HB3 -0.10 0.21 0.14 -0.04 2.02 2.23 1denA15 PRO 13 HG2 -0.09 -0.04 0.05 -0.04 2.03 1.90 1denA15 PRO 13 HG3 -0.05 0.10 0.02 -0.04 2.03 2.06 1denA15 PRO 13 HD2 -0.06 0.16 0.05 -0.04 3.68 3.79 1denA15 PRO 13 HD3 0.01 0.13 -0.05 -0.04 3.65 3.69 1denA15 GLY 14 H -0.20 0.12 -0.16 -0.55 8.43 7.64 1denA15 GLY 14 HA2 -0.19 0.05 0.22 -0.51 4.01 3.59 1denA15 GLY 14 HA3 -0.37 -0.03 0.33 -0.51 4.01 3.43 1denA15 ARG 15 H -0.14 0.16 0.05 -0.55 8.46 7.98 1denA15 ARG 15 HA -0.06 0.18 0.73 -0.75 4.34 4.43 1denA15 ARG 15 HB2 -0.07 0.00 0.17 -0.04 1.90 1.96 1denA15 ARG 15 HB3 -0.04 0.07 0.03 -0.04 1.80 1.81 1denA15 ARG 15 HG2 -0.04 0.06 -0.04 -0.04 1.67 1.62 1denA15 ARG 15 HG3 -0.06 -0.10 -0.05 -0.04 1.67 1.41 1denA15 ARG 15 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.14 1denA15 ARG 15 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 1denA15 CYS 16 H -0.03 0.28 0.19 -0.55 8.50 8.40 1denA15 CYS 16 HA -0.15 0.17 0.61 -0.75 4.58 4.47 1denA15 CYS 16 HB2 -0.16 -0.14 -0.43 -0.04 2.97 2.20 1denA15 CYS 16 HB3 -0.09 -0.07 -0.20 -0.04 2.97 2.58 1denA15 TYR 17 H 0.08 0.19 0.18 -0.55 8.29 8.18 1denA15 TYR 17 HA -0.02 0.04 0.34 -0.75 4.56 4.16 1denA15 TYR 17 HB2 -0.01 0.06 0.19 -0.04 3.06 3.27 1denA15 TYR 17 HB3 -0.00 -0.02 0.15 -0.04 2.98 3.06 1denA15 TYR 17 HD2 -0.02 -0.08 -0.11 -0.04 7.15 6.90 1denA15 TYR 17 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.73 1denA15 GLN 18 H 0.10 -0.06 -0.14 -0.55 8.47 7.82 1denA15 GLN 18 HA 0.13 0.10 0.34 -0.75 4.36 4.18 1denA15 GLN 18 HB2 0.16 -0.01 -0.01 -0.04 2.15 2.26 1denA15 GLN 18 HB3 0.31 0.04 -0.06 -0.04 2.02 2.26 1denA15 GLN 18 HG2 0.33 0.05 0.00 -0.04 2.40 2.74 1denA15 GLN 18 HG3 0.35 -0.04 -0.02 -0.04 2.39 2.64 1denA15 GLN 18 HE21 0.08 0.24 0.20 -0.04 6.97 7.45 1denA15 GLN 18 HE22 0.06 -0.03 0.06 -0.04 7.69 7.74 1denA15 LYS 19 H 0.20 0.32 0.11 -0.55 8.42 8.49 1denA15 LYS 19 HA 0.15 0.25 0.65 -0.75 4.32 4.61 1denA15 LYS 19 HB2 0.04 0.08 -0.14 -0.04 1.87 1.82 1denA15 LYS 19 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 1denA15 LYS 19 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 1denA15 LYS 19 HG3 0.00 -0.05 0.04 -0.04 1.46 1.42 1denA15 LYS 19 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 1denA15 LYS 19 HD3 0.01 0.09 0.05 -0.04 1.68 1.79 1denA15 LYS 19 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.88 1denA15 LYS 19 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1denA15 ILE 20 H 0.10 0.55 0.14 -0.55 8.25 8.48 1denA15 ILE 20 HA -0.17 0.13 0.54 -0.75 4.18 3.93 1denA15 ILE 20 HB -1.07 -0.07 0.09 -0.04 1.89 0.80 1denA15 ILE 20 HG12 -0.38 -0.12 -0.47 -0.04 1.49 0.48 1denA15 ILE 20 HG13 -1.69 -0.00 -0.07 -0.04 1.21 -0.59 1denA15 ILE 20 HG23 -0.53 -0.00 -0.03 -0.04 0.93 0.32 1denA15 ILE 20 HD13 -0.25 0.02 0.08 -0.04 0.88 0.70 1denA15 PRO 21 HA -0.15 -0.07 0.70 -0.51 4.44 4.41 1denA15 PRO 21 HB2 -0.08 0.06 0.03 -0.04 2.28 2.25 1denA15 PRO 21 HB3 -0.08 -0.01 0.13 -0.04 2.02 2.01 1denA15 PRO 21 HG2 -0.04 0.05 0.08 -0.04 2.03 2.08 1denA15 PRO 21 HG3 -0.04 0.02 0.08 -0.04 2.03 2.06 1denA15 PRO 21 HD2 -0.07 0.13 0.16 -0.04 3.68 3.86 1denA15 PRO 21 HD3 -0.04 0.09 -0.03 -0.04 3.65 3.62 1denA15 ALA 22 H -0.14 0.47 0.40 -0.55 8.40 8.58 1denA15 ALA 22 HA 0.03 0.09 0.56 -0.75 4.34 4.27 1denA15 ALA 22 HB3 0.15 0.05 -0.08 -0.04 1.41 1.49 1denA15 PHE 23 H 0.50 0.45 0.33 -0.55 8.34 9.08 1denA15 PHE 23 HA 0.34 0.04 0.84 -0.75 4.62 5.09 1denA15 PHE 23 HB2 0.16 0.00 -0.21 -0.04 3.15 3.06 1denA15 PHE 23 HB3 0.10 -0.05 -0.30 -0.04 3.06 2.77 1denA15 PHE 23 HD2 0.10 0.13 -0.36 -0.04 7.28 7.10 1denA15 PHE 23 HE2 0.05 0.05 0.01 -0.04 7.38 7.46 1denA15 PHE 23 HZ 0.05 -0.01 -0.00 -0.04 7.32 7.31 1denA15 TYR 24 H 0.20 0.76 0.25 -0.55 8.29 8.94 1denA15 TYR 24 HA -0.09 0.23 0.72 -0.75 4.56 4.67 1denA15 TYR 24 HB2 -1.29 0.22 0.02 -0.04 3.06 1.97 1denA15 TYR 24 HB3 -1.22 -0.07 -0.15 -0.04 2.98 1.51 1denA15 TYR 24 HD2 -0.20 0.08 -0.13 -0.04 7.15 6.87 1denA15 TYR 24 HE2 -0.11 -0.05 -0.11 -0.04 6.85 6.55 1denA15 TYR 25 H -0.30 0.25 0.08 -0.55 8.29 7.78 1denA15 TYR 25 HA -0.32 0.04 0.09 -0.75 4.56 3.63 1denA15 TYR 25 HB2 -0.27 -0.08 -0.10 -0.04 3.06 2.57 1denA15 TYR 25 HB3 -0.29 0.06 0.11 -0.04 2.98 2.81 1denA15 TYR 25 HD2 -0.15 0.07 -0.15 -0.04 7.15 6.89 1denA15 TYR 25 HE2 -0.07 0.03 -0.14 -0.04 6.85 6.63 1denA15 ASN 26 H -0.14 0.45 0.43 -0.55 8.53 8.72 1denA15 ASN 26 HA -0.35 0.10 0.58 -0.75 4.76 4.35 1denA15 ASN 26 HB2 -0.01 -0.00 0.33 -0.04 2.88 3.15 1denA15 ASN 26 HB3 0.01 -0.08 0.09 -0.04 2.79 2.78 1denA15 ASN 26 HD21 0.14 -0.01 0.01 -0.04 7.03 7.13 1denA15 ASN 26 HD22 0.21 0.04 -0.00 -0.04 7.74 7.95 1denA15 GLN 27 H -0.24 0.24 0.16 -0.55 8.47 8.08 1denA15 GLN 27 HA -0.46 0.15 0.37 -0.75 4.36 3.65 1denA15 GLN 27 HB2 -0.10 -0.02 0.16 -0.04 2.15 2.15 1denA15 GLN 27 HB3 -0.19 0.06 0.16 -0.04 2.02 2.01 1denA15 GLN 27 HG2 -1.08 0.05 -0.04 -0.04 2.40 1.28 1denA15 GLN 27 HG3 -0.52 0.09 0.08 -0.04 2.39 2.00 1denA15 GLN 27 HE21 0.17 -0.09 -0.01 -0.04 6.97 6.99 1denA15 GLN 27 HE22 0.09 0.24 -0.07 -0.04 7.69 7.91 1denA15 LYS 28 H -0.06 0.05 -0.65 -0.55 8.42 7.21 1denA15 LYS 28 HA -0.00 0.18 0.64 -0.75 4.32 4.39 1denA15 LYS 28 HB2 0.02 0.04 0.05 -0.04 1.87 1.94 1denA15 LYS 28 HB3 0.02 -0.01 -0.15 -0.04 1.79 1.61 1denA15 LYS 28 HG2 0.03 -0.17 -0.04 -0.04 1.46 1.24 1denA15 LYS 28 HG3 0.03 0.07 -0.22 -0.04 1.46 1.29 1denA15 LYS 28 HD2 0.04 0.04 -0.04 -0.04 1.69 1.69 1denA15 LYS 28 HD3 0.07 -0.02 -0.05 -0.04 1.68 1.64 1denA15 LYS 28 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 1denA15 LYS 28 HE3 0.05 0.01 -0.02 -0.04 2.99 3.00 1denA15 LYS 29 H 0.01 -0.13 0.01 -0.55 8.42 7.76 1denA15 LYS 29 HA 0.04 0.14 0.60 -0.75 4.32 4.34 1denA15 LYS 29 HB2 0.04 0.01 0.13 -0.04 1.87 2.00 1denA15 LYS 29 HB3 0.05 0.02 0.34 -0.04 1.79 2.16 1denA15 LYS 29 HG2 0.04 0.00 0.07 -0.04 1.46 1.54 1denA15 LYS 29 HG3 0.04 -0.04 0.08 -0.04 1.46 1.51 1denA15 LYS 29 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 1denA15 LYS 29 HD3 0.03 0.07 0.01 -0.04 1.68 1.75 1denA15 LYS 29 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 1denA15 LYS 29 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1denA15 LYS 30 H 0.11 -0.08 0.28 -0.55 8.42 8.18 1denA15 LYS 30 HA 0.21 0.14 0.45 -0.75 4.32 4.37 1denA15 LYS 30 HB2 -0.00 -0.00 0.13 -0.04 1.87 1.96 1denA15 LYS 30 HB3 0.04 0.27 -0.03 -0.04 1.79 2.03 1denA15 LYS 30 HG2 0.03 -0.17 -0.46 -0.04 1.46 0.82 1denA15 LYS 30 HG3 0.01 -0.02 -0.23 -0.04 1.46 1.17 1denA15 LYS 30 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.54 1denA15 LYS 30 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 1denA15 LYS 30 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1denA15 LYS 30 HE3 0.01 0.06 -0.05 -0.04 2.99 2.98 1denA15 GLN 31 H 0.17 0.14 0.29 -0.55 8.47 8.52 1denA15 GLN 31 HA -0.14 0.14 0.57 -0.75 4.36 4.17 1denA15 GLN 31 HB2 -0.04 0.20 -0.28 -0.04 2.15 1.99 1denA15 GLN 31 HB3 0.01 -0.04 -0.13 -0.04 2.02 1.81 1denA15 GLN 31 HG2 -0.02 0.10 -0.06 -0.04 2.40 2.39 1denA15 GLN 31 HG3 -0.09 -0.03 0.14 -0.04 2.39 2.37 1denA15 GLN 31 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 1denA15 GLN 31 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1denA15 CYS 32 H -0.08 0.18 0.10 -0.55 8.50 8.16 1denA15 CYS 32 HA 0.01 0.15 0.20 -0.75 4.58 4.19 1denA15 CYS 32 HB2 -0.12 -0.03 0.08 -0.04 2.97 2.86 1denA15 CYS 32 HB3 -0.04 -0.04 0.03 -0.04 2.97 2.87 1denA15 GLU 33 H 0.07 0.53 0.46 -0.55 8.60 9.11 1denA15 GLU 33 HA 0.20 0.10 0.77 -0.75 4.29 4.61 1denA15 GLU 33 HB2 0.14 0.07 0.09 -0.04 2.09 2.35 1denA15 GLU 33 HB3 0.12 0.01 0.15 -0.04 1.99 2.23 1denA15 GLU 33 HG2 0.08 -0.02 -0.04 -0.04 2.34 2.32 1denA15 GLU 33 HG3 0.04 -0.01 0.27 -0.04 2.34 2.60 1denA15 GLY 34 H 0.12 0.09 0.19 -0.55 8.43 8.30 1denA15 GLY 34 HA2 -0.48 0.08 0.55 -0.51 4.01 3.65 1denA15 GLY 34 HA3 -0.41 0.04 0.39 -0.51 4.01 3.52 1denA15 PHE 35 H 0.17 0.67 0.19 -0.55 8.34 8.81 1denA15 PHE 35 HA -0.00 0.11 0.68 -0.75 4.62 4.65 1denA15 PHE 35 HB2 0.04 0.00 -0.04 -0.04 3.15 3.11 1denA15 PHE 35 HB3 0.16 0.05 -0.32 -0.04 3.06 2.90 1denA15 PHE 35 HD2 0.01 -0.05 -0.32 -0.04 7.28 6.88 1denA15 PHE 35 HE2 0.10 -0.11 -0.14 -0.04 7.38 7.19 1denA15 PHE 35 HZ 0.24 0.07 -0.17 -0.04 7.32 7.42 1denA15 THR 36 H -0.05 0.18 0.07 -0.55 8.28 7.94 1denA15 THR 36 HA -0.19 0.03 0.80 -0.75 4.39 4.28 1denA15 THR 36 HB -0.06 -0.00 0.11 -0.04 4.32 4.32 1denA15 THR 36 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 1denA15 TRP 37 H -0.18 0.26 -0.04 -0.55 7.97 7.46 1denA15 TRP 37 HA -0.38 0.04 0.69 -0.75 4.62 4.21 1denA15 TRP 37 HB2 -0.85 -0.02 -0.04 -0.04 3.23 2.28 1denA15 TRP 37 HB3 -0.30 0.23 0.16 -0.04 3.23 3.27 1denA15 TRP 37 HD1 0.11 -0.04 -0.11 -0.04 7.22 7.14 1denA15 TRP 37 HE1 0.04 0.03 -0.07 -0.04 10.20 10.17 1denA15 TRP 37 HE3 -0.08 -0.10 -0.66 -0.04 7.59 6.70 1denA15 TRP 37 HZ2 -0.00 0.02 -0.07 -0.04 7.44 7.35 1denA15 TRP 37 HZ3 -0.03 -0.10 -0.11 -0.04 7.13 6.85 1denA15 TRP 37 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.13 1denA15 SER 38 H -0.21 0.18 0.04 -0.55 8.46 7.93 1denA15 SER 38 HA 0.22 0.06 0.11 -0.75 4.49 4.12 1denA15 SER 38 HB2 -0.05 -0.04 0.04 -0.04 3.95 3.86 1denA15 SER 38 HB3 0.02 0.18 0.11 -0.04 3.93 4.20 1denA15 GLY 39 H -1.12 0.16 -0.02 -0.55 8.43 6.91 1denA15 GLY 39 HA2 -0.27 -0.09 0.48 -0.51 4.01 3.63 1denA15 GLY 39 HA3 -0.57 -0.06 0.17 -0.51 4.01 3.04 1denA15 CYS 40 H -0.36 0.07 -0.18 -0.55 8.50 7.49 1denA15 CYS 40 HA -0.20 0.16 0.48 -0.75 4.58 4.27 1denA15 CYS 40 HB2 -0.12 0.02 0.07 -0.04 2.97 2.90 1denA15 CYS 40 HB3 -0.06 0.05 0.16 -0.04 2.97 3.08 1denA15 GLY 41 H -0.45 0.13 -0.11 -0.55 8.43 7.45 1denA15 GLY 41 HA2 -0.13 0.05 0.37 -0.51 4.01 3.79 1denA15 GLY 41 HA3 -0.19 -0.01 0.19 -0.51 4.01 3.49 1denA15 GLY 42 H -0.04 -0.01 0.10 -0.55 8.43 7.94 1denA15 GLY 42 HA2 0.01 0.13 0.51 -0.51 4.01 4.15 1denA15 GLY 42 HA3 0.01 -0.03 0.33 -0.51 4.01 3.81 1denA15 ASN 43 H 0.04 -0.02 0.02 -0.55 8.53 8.02 1denA15 ASN 43 HA 0.07 0.10 0.42 -0.75 4.76 4.60 1denA15 ASN 43 HB2 0.08 0.12 -0.05 -0.04 2.88 3.00 1denA15 ASN 43 HB3 0.09 -0.10 0.11 -0.04 2.79 2.85 1denA15 ASN 43 HD21 0.05 -0.01 -0.05 -0.04 7.03 6.99 1denA15 ASN 43 HD22 0.04 0.01 0.00 -0.04 7.74 7.76 1denA15 SER 44 H 0.13 0.13 -0.03 -0.55 8.46 8.14 1denA15 SER 44 HA 0.26 0.19 0.55 -0.75 4.49 4.73 1denA15 SER 44 HB2 0.10 0.17 -0.12 -0.04 3.95 4.06 1denA15 SER 44 HB3 0.08 -0.12 0.14 -0.04 3.93 3.98 1denA15 ASN 45 H 0.13 0.19 0.12 -0.55 8.53 8.41 1denA15 ASN 45 HA 0.30 0.02 0.23 -0.75 4.76 4.56 1denA15 ASN 45 HB2 0.20 0.13 -0.01 -0.04 2.88 3.16 1denA15 ASN 45 HB3 0.21 0.11 -0.31 -0.04 2.79 2.75 1denA15 ASN 45 HD21 0.26 -0.04 0.21 -0.04 7.03 7.42 1denA15 ASN 45 HD22 0.00 0.10 0.06 -0.04 7.74 7.87 1denA15 ARG 46 H 0.03 -0.01 -0.51 -0.55 8.46 7.41 1denA15 ARG 46 HA 0.26 0.25 0.63 -0.75 4.34 4.73 1denA15 ARG 46 HB2 0.26 0.11 -0.11 -0.04 1.90 2.12 1denA15 ARG 46 HB3 -0.06 -0.07 -0.00 -0.04 1.80 1.63 1denA15 ARG 46 HG2 0.21 0.03 -0.03 -0.04 1.67 1.83 1denA15 ARG 46 HG3 -0.35 0.03 -0.07 -0.04 1.67 1.24 1denA15 ARG 46 HD2 -0.21 -0.01 -0.14 -0.04 3.22 2.82 1denA15 ARG 46 HD3 -0.10 -0.06 -0.55 -0.04 3.22 2.47 1denA15 PHE 47 H 0.35 0.73 0.29 -0.55 8.34 9.15 1denA15 PHE 47 HA 0.07 0.09 0.69 -0.75 4.62 4.71 1denA15 PHE 47 HB2 0.08 0.02 -0.19 -0.04 3.15 3.02 1denA15 PHE 47 HB3 0.03 -0.02 -0.16 -0.04 3.06 2.87 1denA15 PHE 47 HD2 0.02 -0.03 -0.38 -0.04 7.28 6.85 1denA15 PHE 47 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 1denA15 PHE 47 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1denA15 LYS 48 H 0.14 0.15 0.10 -0.55 8.42 8.26 1denA15 LYS 48 HA 0.22 0.14 0.47 -0.75 4.32 4.39 1denA15 LYS 48 HB2 0.07 -0.05 0.14 -0.04 1.87 1.99 1denA15 LYS 48 HB3 0.07 0.03 -0.02 -0.04 1.79 1.84 1denA15 LYS 48 HG2 0.04 0.08 0.03 -0.04 1.46 1.57 1denA15 LYS 48 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 1denA15 LYS 48 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.66 1denA15 LYS 48 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1denA15 LYS 48 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 1denA15 LYS 48 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 1denA15 THR 49 H 0.06 0.08 0.03 -0.55 8.28 7.91 1denA15 THR 49 HA -0.40 0.30 0.77 -0.75 4.39 4.30 1denA15 THR 49 HB -0.14 0.04 0.15 -0.04 4.32 4.32 1denA15 THR 49 HG23 -0.01 0.07 -0.12 -0.04 1.22 1.12 1denA15 ILE 50 H -0.48 0.28 0.12 -0.55 8.25 7.62 1denA15 ILE 50 HA -0.29 0.08 0.37 -0.75 4.18 3.58 1denA15 ILE 50 HB -0.23 0.03 0.11 -0.04 1.89 1.76 1denA15 ILE 50 HG12 -0.54 0.14 0.03 -0.04 1.49 1.08 1denA15 ILE 50 HG13 -0.90 -0.05 0.08 -0.04 1.21 0.30 1denA15 ILE 50 HG23 -0.12 -0.01 0.07 -0.04 0.93 0.83 1denA15 ILE 50 HD13 -0.03 0.02 0.06 -0.04 0.88 0.89 1denA15 GLU 51 H -0.16 0.01 -0.37 -0.55 8.60 7.54 1denA15 GLU 51 HA -0.12 0.18 0.50 -0.75 4.29 4.09 1denA15 GLU 51 HB2 -0.07 -0.05 0.09 -0.04 2.09 2.01 1denA15 GLU 51 HB3 -0.07 0.12 0.01 -0.04 1.99 2.00 1denA15 GLU 51 HG2 -0.09 0.05 -0.02 -0.04 2.34 2.24 1denA15 GLU 51 HG3 -0.10 -0.08 0.05 -0.04 2.34 2.17 1denA15 GLU 52 H -0.08 -0.00 -0.10 -0.55 8.60 7.87 1denA15 GLU 52 HA -0.03 0.14 0.35 -0.75 4.29 3.99 1denA15 GLU 52 HB2 0.01 -0.10 0.09 -0.04 2.09 2.04 1denA15 GLU 52 HB3 0.15 0.05 -0.02 -0.04 1.99 2.13 1denA15 GLU 52 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 1denA15 GLU 52 HG3 0.04 0.10 0.05 -0.04 2.34 2.49 1denA15 CYS 53 H -0.16 0.16 -0.61 -0.55 8.50 7.34 1denA15 CYS 53 HA -1.45 0.10 0.46 -0.75 4.58 2.94 1denA15 CYS 53 HB2 -0.14 0.14 -0.02 -0.04 2.97 2.91 1denA15 CYS 53 HB3 -0.27 0.08 0.11 -0.04 2.97 2.84 1denA15 ARG 54 H -0.26 0.50 -0.02 -0.55 8.46 8.13 1denA15 ARG 54 HA -0.35 -0.06 0.31 -0.75 4.34 3.49 1denA15 ARG 54 HB2 -0.17 0.08 0.18 -0.04 1.90 1.95 1denA15 ARG 54 HB3 -0.20 0.02 0.08 -0.04 1.80 1.66 1denA15 ARG 54 HG2 -0.30 -0.08 0.06 -0.04 1.67 1.32 1denA15 ARG 54 HG3 -0.20 0.12 0.20 -0.04 1.67 1.75 1denA15 ARG 54 HD2 -0.17 0.07 0.05 -0.04 3.22 3.13 1denA15 ARG 54 HD3 -0.15 0.02 0.14 -0.04 3.22 3.18 1denA15 ARG 55 H -0.18 0.48 -0.38 -0.55 8.46 7.83 1denA15 ARG 55 HA -0.10 -0.12 0.40 -0.75 4.34 3.77 1denA15 ARG 55 HB2 -0.08 0.16 0.05 -0.04 1.90 1.99 1denA15 ARG 55 HB3 -0.05 0.11 -0.07 -0.04 1.80 1.76 1denA15 ARG 55 HG2 -0.06 -0.06 -0.02 -0.04 1.67 1.48 1denA15 ARG 55 HG3 -0.07 -0.03 -0.25 -0.04 1.67 1.28 1denA15 ARG 55 HD2 -0.02 0.09 -0.02 -0.04 3.22 3.22 1denA15 ARG 55 HD3 -0.03 -0.05 -0.06 -0.04 3.22 3.04 1denA15 THR 56 H -0.22 0.26 -0.29 -0.55 8.28 7.49 1denA15 THR 56 HA -0.05 0.39 0.62 -0.75 4.39 4.60 1denA15 THR 56 HB -0.12 0.02 0.13 -0.04 4.32 4.31 1denA15 THR 56 HG23 0.10 0.01 -0.07 -0.04 1.22 1.21 1denA15 CYS 57 H -0.35 0.55 0.19 -0.55 8.50 8.34 1denA15 CYS 57 HA -0.09 0.09 0.45 -0.75 4.58 4.27 1denA15 CYS 57 HB2 -0.50 -0.07 -0.18 -0.04 2.97 2.18 1denA15 CYS 57 HB3 -0.41 0.03 -0.05 -0.04 2.97 2.49 1denA15 ILE 58 H -0.29 0.05 -0.12 -0.55 8.25 7.33 1denA15 ILE 58 HA -0.26 0.19 0.72 -0.75 4.18 4.08 1denA15 ILE 58 HB -0.24 0.04 0.06 -0.04 1.89 1.71 1denA15 ILE 58 HG12 -0.57 -0.20 -0.16 -0.04 1.49 0.52 1denA15 ILE 58 HG13 -0.37 0.06 -0.02 -0.04 1.21 0.84 1denA15 ILE 58 HG23 -0.17 0.02 0.00 -0.04 0.93 0.75 1denA15 ILE 58 HD13 -1.00 0.03 -0.32 -0.04 0.88 -0.45 1denA15 ARG 59 H -0.15 -0.10 -0.46 -0.55 8.46 7.19 1denA15 ARG 59 HA -0.07 0.36 0.21 -0.75 4.34 4.09 1denA15 ARG 59 HB2 -0.05 -0.04 -0.27 -0.04 1.90 1.49 1denA15 ARG 59 HB3 -0.05 0.03 0.23 -0.04 1.80 1.97 1denA15 ARG 59 HG2 -0.03 0.18 0.13 -0.04 1.67 1.91 1denA15 ARG 59 HG3 -0.03 -0.11 0.05 -0.04 1.67 1.54 1denA15 ARG 59 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.12 1denA15 ARG 59 HD3 -0.04 0.08 -0.13 -0.04 3.22 3.08 1denA15 LYS 60 H -0.11 0.24 -0.02 -0.55 8.42 7.98 1denA15 LYS 60 HA -0.07 0.15 0.26 -0.75 4.32 3.91 1denA15 LYS 60 HB2 -0.11 0.01 -0.23 -0.04 1.87 1.49 1denA15 LYS 60 HB3 -0.09 -0.05 -0.18 -0.04 1.79 1.43 1denA15 LYS 60 HG2 -0.08 -0.08 -0.05 -0.04 1.46 1.21 1denA15 LYS 60 HG3 -0.06 0.01 -0.02 -0.04 1.46 1.35 1denA15 LYS 60 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 1denA15 LYS 60 HD3 -0.06 0.08 -0.04 -0.04 1.68 1.62 1denA15 LYS 60 HE2 -0.11 0.04 -0.09 -0.04 2.99 2.79 1denA15 LYS 60 HE3 -0.09 -0.08 -0.03 -0.04 2.99 2.75