============================================================================= 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 2.867 -4.077 8.778 -99.200 -91.000 TYR 17 0.840 21.235 -0.770 -1.477 -99.200 -91.000 PHE 23 1.000 -0.877 8.248 -1.715 -99.200 -91.000 TYR 24 0.840 -1.434 -1.188 3.909 -99.200 -91.000 TYR 25 0.840 -9.103 0.275 2.913 -99.200 -91.000 PHE 35 1.000 2.985 1.607 1.292 -99.200 -91.000 TRP 37 1.040 7.709 0.298 -2.121 -99.200 -91.000 TRP6 37 1.020 7.566 1.642 -4.103 -99.200 -91.000 PHE 47 1.000 -3.290 -0.371 -4.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA9 GLN 1 HA -0.01 -0.06 0.20 -0.75 4.36 3.73 1denA9 GLN 1 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.19 1denA9 GLN 1 HB3 -0.01 0.01 0.01 -0.04 2.02 1.99 1denA9 GLN 1 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 1denA9 GLN 1 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.37 1denA9 GLN 1 HE21 -0.01 0.01 0.00 -0.04 6.97 6.94 1denA9 GLN 1 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1denA9 PRO 2 HA -0.02 0.10 0.34 -0.51 4.44 4.35 1denA9 PRO 2 HB2 -0.00 0.05 -0.05 -0.04 2.28 2.24 1denA9 PRO 2 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1denA9 PRO 2 HG2 -0.00 -0.00 0.03 -0.04 2.03 2.01 1denA9 PRO 2 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1denA9 PRO 2 HD2 -0.01 0.04 0.09 -0.04 3.68 3.76 1denA9 PRO 2 HD3 -0.01 0.17 0.13 -0.04 3.65 3.90 1denA9 LEU 3 H -0.02 0.10 0.04 -0.55 8.37 7.94 1denA9 LEU 3 HA -0.05 0.17 0.50 -0.75 4.35 4.23 1denA9 LEU 3 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 1denA9 LEU 3 HB3 -0.10 -0.02 -0.18 -0.04 1.64 1.30 1denA9 LEU 3 HG 0.01 0.11 0.02 -0.04 1.64 1.73 1denA9 LEU 3 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1denA9 LEU 3 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 1denA9 ARG 4 H -0.01 0.14 0.22 -0.55 8.46 8.26 1denA9 ARG 4 HA 0.00 0.15 0.31 -0.75 4.34 4.04 1denA9 ARG 4 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.95 1denA9 ARG 4 HB3 0.00 -0.20 0.13 -0.04 1.80 1.69 1denA9 ARG 4 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.66 1denA9 ARG 4 HG3 -0.01 0.31 0.08 -0.04 1.67 2.01 1denA9 ARG 4 HD2 -0.01 0.07 0.02 -0.04 3.22 3.26 1denA9 ARG 4 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 1denA9 LYS 5 H 0.01 0.18 0.13 -0.55 8.42 8.19 1denA9 LYS 5 HA 0.03 0.19 0.46 -0.75 4.32 4.25 1denA9 LYS 5 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1denA9 LYS 5 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 1denA9 LYS 5 HG2 0.02 0.02 0.02 -0.04 1.46 1.47 1denA9 LYS 5 HG3 0.02 0.04 0.02 -0.04 1.46 1.49 1denA9 LYS 5 HD2 0.01 -0.07 0.01 -0.04 1.69 1.60 1denA9 LYS 5 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1denA9 LYS 5 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.88 1denA9 LYS 5 HE3 0.02 0.03 -0.44 -0.04 2.99 2.56 1denA9 LEU 6 H 0.01 0.10 -0.46 -0.55 8.37 7.47 1denA9 LEU 6 HA 0.01 0.16 0.74 -0.75 4.35 4.51 1denA9 LEU 6 HB2 -0.05 -0.09 0.10 -0.04 1.64 1.56 1denA9 LEU 6 HB3 -0.02 0.05 0.05 -0.04 1.64 1.68 1denA9 LEU 6 HG 0.00 -0.02 -0.10 -0.04 1.64 1.48 1denA9 LEU 6 HD13 -0.01 -0.00 -0.39 -0.04 0.93 0.48 1denA9 LEU 6 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1denA9 CYS 7 H 0.02 0.32 -0.35 -0.55 8.50 7.94 1denA9 CYS 7 HA -0.06 0.04 0.41 -0.75 4.58 4.22 1denA9 CYS 7 HB2 0.08 0.28 0.04 -0.04 2.97 3.33 1denA9 CYS 7 HB3 0.21 0.02 0.15 -0.04 2.97 3.31 1denA9 ILE 8 H 0.05 -0.09 -0.82 -0.55 8.25 6.84 1denA9 ILE 8 HA 0.14 0.13 0.54 -0.75 4.18 4.24 1denA9 ILE 8 HB 0.08 -0.02 0.06 -0.04 1.89 1.97 1denA9 ILE 8 HG12 0.05 -0.14 -0.19 -0.04 1.49 1.17 1denA9 ILE 8 HG13 0.06 0.07 -0.16 -0.04 1.21 1.14 1denA9 ILE 8 HG23 0.06 0.02 -0.17 -0.04 0.93 0.80 1denA9 ILE 8 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 1denA9 LEU 9 H 0.09 0.04 -0.15 -0.55 8.37 7.80 1denA9 LEU 9 HA 0.13 0.11 0.53 -0.75 4.35 4.36 1denA9 LEU 9 HB2 0.07 -0.03 0.27 -0.04 1.64 1.91 1denA9 LEU 9 HB3 0.08 0.03 0.10 -0.04 1.64 1.81 1denA9 LEU 9 HG 0.05 0.13 0.21 -0.04 1.64 1.99 1denA9 LEU 9 HD13 0.02 -0.03 0.07 -0.04 0.93 0.94 1denA9 LEU 9 HD23 0.05 0.01 -0.00 -0.04 0.89 0.91 1denA9 HIS 10 H 0.26 0.45 0.19 -0.55 8.41 8.76 1denA9 HIS 10 HA 0.13 -0.06 0.27 -0.75 4.63 4.21 1denA9 HIS 10 HB2 0.06 0.05 0.14 -0.04 3.26 3.47 1denA9 HIS 10 HB3 0.05 -0.02 0.12 -0.04 3.20 3.31 1denA9 HIS 10 HD2 -0.07 -0.03 0.01 -0.04 6.97 6.84 1denA9 HIS 10 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 1denA9 ARG 11 H -0.28 0.03 0.11 -0.55 8.46 7.77 1denA9 ARG 11 HA 0.14 -0.05 0.32 -0.75 4.34 3.99 1denA9 ARG 11 HB2 0.07 -0.01 -0.06 -0.04 1.90 1.86 1denA9 ARG 11 HB3 0.12 0.00 0.05 -0.04 1.80 1.93 1denA9 ARG 11 HG2 -0.32 0.04 -0.19 -0.04 1.67 1.16 1denA9 ARG 11 HG3 -0.37 0.01 -0.07 -0.04 1.67 1.20 1denA9 ARG 11 HD2 -0.59 -0.01 0.01 -0.04 3.22 2.58 1denA9 ARG 11 HD3 -1.20 -0.04 -0.02 -0.04 3.22 1.91 1denA9 ASN 12 H 0.05 0.03 0.11 -0.55 8.53 8.18 1denA9 ASN 12 HA 0.00 0.18 0.79 -0.75 4.76 4.97 1denA9 ASN 12 HB2 0.05 -0.12 0.19 -0.04 2.88 2.96 1denA9 ASN 12 HB3 0.04 0.03 0.09 -0.04 2.79 2.92 1denA9 ASN 12 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.99 1denA9 ASN 12 HD22 0.05 0.01 -0.02 -0.04 7.74 7.73 1denA9 PRO 13 HA 0.05 -0.04 0.43 -0.51 4.44 4.36 1denA9 PRO 13 HB2 -0.04 0.08 0.08 -0.04 2.28 2.36 1denA9 PRO 13 HB3 -0.11 0.00 0.01 -0.04 2.02 1.88 1denA9 PRO 13 HG2 -0.07 0.05 0.04 -0.04 2.03 2.01 1denA9 PRO 13 HG3 -0.14 0.15 0.03 -0.04 2.03 2.03 1denA9 PRO 13 HD2 -0.03 0.10 0.19 -0.04 3.68 3.91 1denA9 PRO 13 HD3 -0.11 0.28 -0.17 -0.04 3.65 3.61 1denA9 GLY 14 H 0.03 0.03 -0.26 -0.55 8.43 7.68 1denA9 GLY 14 HA2 0.05 0.06 0.29 -0.51 4.01 3.90 1denA9 GLY 14 HA3 0.07 0.15 0.50 -0.51 4.01 4.22 1denA9 ARG 15 H 0.03 0.21 0.03 -0.55 8.46 8.17 1denA9 ARG 15 HA 0.02 0.03 0.64 -0.75 4.34 4.28 1denA9 ARG 15 HB2 0.03 -0.02 0.08 -0.04 1.90 1.95 1denA9 ARG 15 HB3 0.03 0.05 0.21 -0.04 1.80 2.05 1denA9 ARG 15 HG2 0.07 0.03 -0.07 -0.04 1.67 1.65 1denA9 ARG 15 HG3 0.05 -0.02 0.02 -0.04 1.67 1.67 1denA9 ARG 15 HD2 0.03 0.00 -0.00 -0.04 3.22 3.21 1denA9 ARG 15 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1denA9 CYS 16 H -0.03 0.11 0.05 -0.55 8.50 8.07 1denA9 CYS 16 HA -0.13 0.12 0.44 -0.75 4.58 4.26 1denA9 CYS 16 HB2 -0.07 0.10 -0.57 -0.04 2.97 2.39 1denA9 CYS 16 HB3 -0.17 0.02 -0.44 -0.04 2.97 2.34 1denA9 TYR 17 H 0.03 -0.06 0.10 -0.55 8.29 7.81 1denA9 TYR 17 HA -0.05 -0.00 0.36 -0.75 4.56 4.11 1denA9 TYR 17 HB2 -0.04 0.01 0.10 -0.04 3.06 3.10 1denA9 TYR 17 HB3 -0.03 -0.04 0.03 -0.04 2.98 2.90 1denA9 TYR 17 HD2 -0.03 -0.06 -0.11 -0.04 7.15 6.92 1denA9 TYR 17 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 1denA9 GLN 18 H -0.10 0.16 0.05 -0.55 8.47 8.03 1denA9 GLN 18 HA -0.11 0.06 0.48 -0.75 4.36 4.04 1denA9 GLN 18 HB2 -0.24 0.17 -0.20 -0.04 2.15 1.84 1denA9 GLN 18 HB3 -0.26 0.05 -0.28 -0.04 2.02 1.49 1denA9 GLN 18 HG2 -0.28 0.05 -0.09 -0.04 2.40 2.03 1denA9 GLN 18 HG3 -0.17 -0.04 0.13 -0.04 2.39 2.27 1denA9 GLN 18 HE21 -0.16 0.04 0.02 -0.04 6.97 6.83 1denA9 GLN 18 HE22 -0.12 -0.08 -0.01 -0.04 7.69 7.44 1denA9 LYS 19 H -0.19 0.44 0.22 -0.55 8.42 8.33 1denA9 LYS 19 HA -0.25 0.16 0.70 -0.75 4.32 4.18 1denA9 LYS 19 HB2 -0.11 -0.01 -0.10 -0.04 1.87 1.61 1denA9 LYS 19 HB3 -0.12 0.01 0.09 -0.04 1.79 1.73 1denA9 LYS 19 HG2 -0.15 -0.02 0.05 -0.04 1.46 1.30 1denA9 LYS 19 HG3 -0.11 -0.00 0.02 -0.04 1.46 1.32 1denA9 LYS 19 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1denA9 LYS 19 HD3 -0.09 0.02 -0.04 -0.04 1.68 1.53 1denA9 LYS 19 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 1denA9 LYS 19 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.86 1denA9 ILE 20 H -0.35 0.55 0.20 -0.55 8.25 8.10 1denA9 ILE 20 HA -0.24 0.11 0.58 -0.75 4.18 3.87 1denA9 ILE 20 HB -0.57 0.07 -0.23 -0.04 1.89 1.12 1denA9 ILE 20 HG12 -0.98 -0.07 -0.08 -0.04 1.49 0.32 1denA9 ILE 20 HG13 -0.42 0.00 -0.11 -0.04 1.21 0.64 1denA9 ILE 20 HG23 -1.79 -0.03 -0.47 -0.04 0.93 -1.40 1denA9 ILE 20 HD13 -0.12 0.01 0.00 -0.04 0.88 0.73 1denA9 PRO 21 HA 0.02 -0.09 0.66 -0.51 4.44 4.51 1denA9 PRO 21 HB2 -0.03 0.07 0.01 -0.04 2.28 2.29 1denA9 PRO 21 HB3 -0.04 -0.06 0.10 -0.04 2.02 1.98 1denA9 PRO 21 HG2 -0.04 0.04 0.11 -0.04 2.03 2.10 1denA9 PRO 21 HG3 -0.06 0.01 0.05 -0.04 2.03 2.00 1denA9 PRO 21 HD2 -0.09 0.14 0.10 -0.04 3.68 3.79 1denA9 PRO 21 HD3 -0.12 0.03 0.04 -0.04 3.65 3.55 1denA9 ALA 22 H 0.36 0.30 0.29 -0.55 8.40 8.81 1denA9 ALA 22 HA 0.09 0.12 0.71 -0.75 4.34 4.51 1denA9 ALA 22 HB3 0.59 0.03 0.02 -0.04 1.41 2.01 1denA9 PHE 23 H 0.27 0.67 0.25 -0.55 8.34 8.97 1denA9 PHE 23 HA 0.09 0.08 0.93 -0.75 4.62 4.97 1denA9 PHE 23 HB2 0.03 -0.06 -0.28 -0.04 3.15 2.80 1denA9 PHE 23 HB3 0.03 -0.02 -0.14 -0.04 3.06 2.89 1denA9 PHE 23 HD2 0.08 0.10 -0.52 -0.04 7.28 6.90 1denA9 PHE 23 HE2 0.06 0.07 -0.03 -0.04 7.38 7.44 1denA9 PHE 23 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.29 1denA9 TYR 24 H 0.21 0.78 0.25 -0.55 8.29 8.98 1denA9 TYR 24 HA -0.02 0.11 0.55 -0.75 4.56 4.45 1denA9 TYR 24 HB2 -0.94 0.22 -0.04 -0.04 3.06 2.26 1denA9 TYR 24 HB3 -0.02 -0.04 -0.20 -0.04 2.98 2.68 1denA9 TYR 24 HD2 0.08 -0.02 -0.36 -0.04 7.15 6.81 1denA9 TYR 24 HE2 0.08 0.09 -0.13 -0.04 6.85 6.85 1denA9 TYR 25 H -0.16 0.17 0.09 -0.55 8.29 7.85 1denA9 TYR 25 HA 0.02 0.08 0.27 -0.75 4.56 4.17 1denA9 TYR 25 HB2 -0.10 -0.07 -0.06 -0.04 3.06 2.79 1denA9 TYR 25 HB3 -0.20 0.02 0.14 -0.04 2.98 2.90 1denA9 TYR 25 HD2 -0.05 -0.04 -0.16 -0.04 7.15 6.87 1denA9 TYR 25 HE2 -0.02 -0.02 -0.19 -0.04 6.85 6.58 1denA9 ASN 26 H 0.10 0.46 0.46 -0.55 8.53 9.00 1denA9 ASN 26 HA 0.08 0.13 0.57 -0.75 4.76 4.79 1denA9 ASN 26 HB2 0.11 0.08 0.18 -0.04 2.88 3.21 1denA9 ASN 26 HB3 0.04 -0.09 0.33 -0.04 2.79 3.03 1denA9 ASN 26 HD21 0.06 0.06 0.03 -0.04 7.03 7.13 1denA9 ASN 26 HD22 0.03 0.06 -0.05 -0.04 7.74 7.74 1denA9 GLN 27 H -0.12 0.28 0.15 -0.55 8.47 8.22 1denA9 GLN 27 HA -0.40 0.16 0.43 -0.75 4.36 3.79 1denA9 GLN 27 HB2 -0.07 -0.02 0.17 -0.04 2.15 2.19 1denA9 GLN 27 HB3 -0.11 0.04 0.16 -0.04 2.02 2.07 1denA9 GLN 27 HG2 -0.67 -0.00 -0.08 -0.04 2.40 1.61 1denA9 GLN 27 HG3 -0.27 0.09 0.06 -0.04 2.39 2.23 1denA9 GLN 27 HE21 0.12 -0.03 0.01 -0.04 6.97 7.02 1denA9 GLN 27 HE22 0.08 -0.06 -0.02 -0.04 7.69 7.65 1denA9 LYS 28 H -0.09 -0.04 -0.72 -0.55 8.42 7.01 1denA9 LYS 28 HA -0.02 0.18 0.67 -0.75 4.32 4.40 1denA9 LYS 28 HB2 -0.00 0.02 -0.11 -0.04 1.87 1.74 1denA9 LYS 28 HB3 -0.00 -0.09 -0.02 -0.04 1.79 1.64 1denA9 LYS 28 HG2 0.00 0.02 -0.11 -0.04 1.46 1.33 1denA9 LYS 28 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 1denA9 LYS 28 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1denA9 LYS 28 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.58 1denA9 LYS 28 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1denA9 LYS 28 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1denA9 LYS 29 H -0.03 -0.16 -0.02 -0.55 8.42 7.65 1denA9 LYS 29 HA 0.02 0.14 0.58 -0.75 4.32 4.31 1denA9 LYS 29 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 1denA9 LYS 29 HB3 0.02 0.03 0.31 -0.04 1.79 2.11 1denA9 LYS 29 HG2 0.06 -0.03 0.05 -0.04 1.46 1.50 1denA9 LYS 29 HG3 0.05 0.09 0.04 -0.04 1.46 1.60 1denA9 LYS 29 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1denA9 LYS 29 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1denA9 LYS 29 HE2 0.03 0.04 -0.00 -0.04 2.99 3.01 1denA9 LYS 29 HE3 0.02 0.01 0.01 -0.04 2.99 3.00 1denA9 LYS 30 H 0.06 -0.06 0.26 -0.55 8.42 8.12 1denA9 LYS 30 HA 0.16 0.14 0.46 -0.75 4.32 4.32 1denA9 LYS 30 HB2 0.07 -0.01 0.16 -0.04 1.87 2.05 1denA9 LYS 30 HB3 0.06 0.26 0.04 -0.04 1.79 2.10 1denA9 LYS 30 HG2 0.04 -0.15 -0.54 -0.04 1.46 0.77 1denA9 LYS 30 HG3 0.05 -0.03 -0.20 -0.04 1.46 1.24 1denA9 LYS 30 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 1denA9 LYS 30 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 1denA9 LYS 30 HE2 0.03 0.05 -0.04 -0.04 2.99 3.00 1denA9 LYS 30 HE3 0.02 0.04 -0.08 -0.04 2.99 2.92 1denA9 GLN 31 H 0.18 0.21 0.30 -0.55 8.47 8.61 1denA9 GLN 31 HA 0.12 0.14 0.45 -0.75 4.36 4.32 1denA9 GLN 31 HB2 0.01 -0.04 0.15 -0.04 2.15 2.22 1denA9 GLN 31 HB3 0.05 0.18 -0.26 -0.04 2.02 1.95 1denA9 GLN 31 HG2 0.09 -0.13 -0.29 -0.04 2.40 2.03 1denA9 GLN 31 HG3 0.07 0.12 -0.26 -0.04 2.39 2.28 1denA9 GLN 31 HE21 0.05 -0.12 -0.17 -0.04 6.97 6.69 1denA9 GLN 31 HE22 0.04 0.04 -0.08 -0.04 7.69 7.65 1denA9 CYS 32 H 0.01 0.20 0.10 -0.55 8.50 8.27 1denA9 CYS 32 HA 0.18 0.14 0.43 -0.75 4.58 4.58 1denA9 CYS 32 HB2 -0.14 -0.02 0.08 -0.04 2.97 2.85 1denA9 CYS 32 HB3 -0.14 -0.04 0.10 -0.04 2.97 2.85 1denA9 GLU 33 H 0.22 0.48 0.47 -0.55 8.60 9.22 1denA9 GLU 33 HA 0.23 0.11 0.74 -0.75 4.29 4.61 1denA9 GLU 33 HB2 0.17 0.07 0.14 -0.04 2.09 2.43 1denA9 GLU 33 HB3 0.13 0.03 0.16 -0.04 1.99 2.26 1denA9 GLU 33 HG2 0.12 -0.02 0.07 -0.04 2.34 2.47 1denA9 GLU 33 HG3 0.09 -0.01 0.10 -0.04 2.34 2.48 1denA9 GLY 34 H 0.11 0.09 0.19 -0.55 8.43 8.27 1denA9 GLY 34 HA2 -0.26 0.17 0.68 -0.51 4.01 4.10 1denA9 GLY 34 HA3 -0.20 0.05 0.37 -0.51 4.01 3.72 1denA9 PHE 35 H 0.28 0.62 0.04 -0.55 8.34 8.73 1denA9 PHE 35 HA -0.02 0.13 0.64 -0.75 4.62 4.62 1denA9 PHE 35 HB2 -0.06 -0.00 -0.05 -0.04 3.15 2.99 1denA9 PHE 35 HB3 0.08 0.02 -0.44 -0.04 3.06 2.68 1denA9 PHE 35 HD2 -0.02 -0.09 -0.33 -0.04 7.28 6.81 1denA9 PHE 35 HE2 0.23 -0.08 -0.15 -0.04 7.38 7.35 1denA9 PHE 35 HZ -0.07 -0.09 -0.11 -0.04 7.32 7.01 1denA9 THR 36 H -0.15 0.18 0.07 -0.55 8.28 7.82 1denA9 THR 36 HA -0.13 0.07 0.77 -0.75 4.39 4.35 1denA9 THR 36 HB -0.15 0.00 0.09 -0.04 4.32 4.23 1denA9 THR 36 HG23 -0.13 0.01 -0.12 -0.04 1.22 0.94 1denA9 TRP 37 H -0.15 0.24 -0.06 -0.55 7.97 7.45 1denA9 TRP 37 HA -0.39 0.09 0.70 -0.75 4.62 4.27 1denA9 TRP 37 HB2 -0.63 -0.02 -0.15 -0.04 3.23 2.39 1denA9 TRP 37 HB3 -0.09 0.16 0.01 -0.04 3.23 3.27 1denA9 TRP 37 HD1 -0.07 0.12 0.08 -0.04 7.22 7.32 1denA9 TRP 37 HE1 -0.01 -0.20 -0.06 -0.04 10.20 9.90 1denA9 TRP 37 HE3 0.19 0.04 -0.07 -0.04 7.59 7.71 1denA9 TRP 37 HZ2 0.00 -0.14 -0.02 -0.04 7.44 7.24 1denA9 TRP 37 HZ3 0.09 -0.01 -0.10 -0.04 7.13 7.07 1denA9 TRP 37 HH2 0.03 -0.01 -0.05 -0.04 7.19 7.12 1denA9 SER 38 H -0.26 0.30 0.21 -0.55 8.46 8.16 1denA9 SER 38 HA -0.37 0.09 0.44 -0.75 4.49 3.90 1denA9 SER 38 HB2 -0.13 0.14 -0.28 -0.04 3.95 3.63 1denA9 SER 38 HB3 -0.17 -0.15 -0.10 -0.04 3.93 3.47 1denA9 GLY 39 H -0.29 0.56 0.12 -0.55 8.43 8.27 1denA9 GLY 39 HA2 0.21 -0.04 0.24 -0.51 4.01 3.91 1denA9 GLY 39 HA3 -0.21 0.22 0.63 -0.51 4.01 4.15 1denA9 CYS 40 H 0.24 0.15 0.08 -0.55 8.50 8.42 1denA9 CYS 40 HA 0.10 0.02 0.30 -0.75 4.58 4.25 1denA9 CYS 40 HB2 -0.00 0.13 -0.01 -0.04 2.97 3.05 1denA9 CYS 40 HB3 0.02 0.00 0.11 -0.04 2.97 3.06 1denA9 GLY 41 H 0.25 -0.02 -0.48 -0.55 8.43 7.63 1denA9 GLY 41 HA2 0.07 0.09 0.33 -0.51 4.01 3.99 1denA9 GLY 41 HA3 0.08 -0.04 0.38 -0.51 4.01 3.91 1denA9 GLY 42 H 0.10 0.09 0.10 -0.55 8.43 8.17 1denA9 GLY 42 HA2 0.11 0.34 0.77 -0.51 4.01 4.71 1denA9 GLY 42 HA3 -0.11 -0.00 0.29 -0.51 4.01 3.68 1denA9 ASN 43 H 0.01 0.05 0.12 -0.55 8.53 8.16 1denA9 ASN 43 HA -0.04 0.16 0.44 -0.75 4.76 4.57 1denA9 ASN 43 HB2 0.03 -0.05 0.11 -0.04 2.88 2.93 1denA9 ASN 43 HB3 -0.00 -0.08 0.23 -0.04 2.79 2.89 1denA9 ASN 43 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 1denA9 ASN 43 HD22 0.04 0.06 -0.04 -0.04 7.74 7.76 1denA9 SER 44 H -0.10 0.14 0.18 -0.55 8.46 8.13 1denA9 SER 44 HA -0.27 0.22 0.67 -0.75 4.49 4.36 1denA9 SER 44 HB2 -0.12 -0.02 0.11 -0.04 3.95 3.88 1denA9 SER 44 HB3 -0.16 0.03 0.05 -0.04 3.93 3.81 1denA9 ASN 45 H -0.20 0.11 0.00 -0.55 8.53 7.90 1denA9 ASN 45 HA -0.95 0.13 0.55 -0.75 4.76 3.74 1denA9 ASN 45 HB2 -0.24 0.17 0.07 -0.04 2.88 2.84 1denA9 ASN 45 HB3 -0.14 0.05 0.08 -0.04 2.79 2.73 1denA9 ASN 45 HD21 -0.94 0.06 -0.07 -0.04 7.03 6.04 1denA9 ASN 45 HD22 -1.02 0.05 0.06 -0.04 7.74 6.79 1denA9 ARG 46 H -0.57 0.16 -1.27 -0.55 8.46 6.22 1denA9 ARG 46 HA -0.29 0.18 0.52 -0.75 4.34 3.99 1denA9 ARG 46 HB2 -0.17 -0.18 -0.17 -0.04 1.90 1.33 1denA9 ARG 46 HB3 -0.42 0.22 -0.10 -0.04 1.80 1.45 1denA9 ARG 46 HG2 -1.10 0.03 -0.02 -0.04 1.67 0.54 1denA9 ARG 46 HG3 -1.15 -0.08 -0.03 -0.04 1.67 0.38 1denA9 ARG 46 HD2 -0.49 0.15 -0.07 -0.04 3.22 2.76 1denA9 ARG 46 HD3 -0.61 0.01 0.04 -0.04 3.22 2.61 1denA9 PHE 47 H -0.16 0.36 -0.27 -0.55 8.34 7.72 1denA9 PHE 47 HA -0.10 0.08 0.58 -0.75 4.62 4.43 1denA9 PHE 47 HB2 -0.08 -0.02 -0.19 -0.04 3.15 2.81 1denA9 PHE 47 HB3 -0.09 -0.05 -0.11 -0.04 3.06 2.77 1denA9 PHE 47 HD2 -0.15 0.02 -0.16 -0.04 7.28 6.96 1denA9 PHE 47 HE2 -0.15 -0.02 0.01 -0.04 7.38 7.18 1denA9 PHE 47 HZ -0.13 -0.05 -0.02 -0.04 7.32 7.07 1denA9 LYS 48 H 0.16 0.11 0.15 -0.55 8.42 8.29 1denA9 LYS 48 HA 0.32 0.15 0.55 -0.75 4.32 4.58 1denA9 LYS 48 HB2 0.10 -0.06 0.15 -0.04 1.87 2.03 1denA9 LYS 48 HB3 0.14 0.02 -0.02 -0.04 1.79 1.89 1denA9 LYS 48 HG2 0.11 0.01 0.02 -0.04 1.46 1.56 1denA9 LYS 48 HG3 0.22 0.05 0.01 -0.04 1.46 1.71 1denA9 LYS 48 HD2 0.08 0.01 -0.28 -0.04 1.69 1.46 1denA9 LYS 48 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 1denA9 LYS 48 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1denA9 LYS 48 HE3 0.25 0.00 -0.04 -0.04 2.99 3.16 1denA9 THR 49 H 0.03 0.07 0.08 -0.55 8.28 7.91 1denA9 THR 49 HA -0.25 0.27 0.80 -0.75 4.39 4.46 1denA9 THR 49 HB -0.13 -0.12 0.08 -0.04 4.32 4.12 1denA9 THR 49 HG23 0.00 0.06 -0.07 -0.04 1.22 1.17 1denA9 ILE 50 H -0.54 0.29 0.11 -0.55 8.25 7.56 1denA9 ILE 50 HA -0.46 0.09 0.38 -0.75 4.18 3.44 1denA9 ILE 50 HB -0.68 0.14 0.11 -0.04 1.89 1.42 1denA9 ILE 50 HG12 -0.17 0.02 -0.05 -0.04 1.49 1.24 1denA9 ILE 50 HG13 -0.19 -0.17 0.19 -0.04 1.21 1.00 1denA9 ILE 50 HG23 -0.22 0.02 0.04 -0.04 0.93 0.72 1denA9 ILE 50 HD13 -0.06 0.06 0.05 -0.04 0.88 0.88 1denA9 GLU 51 H -0.22 0.04 -0.32 -0.55 8.60 7.55 1denA9 GLU 51 HA -0.17 0.19 0.53 -0.75 4.29 4.09 1denA9 GLU 51 HB2 -0.12 -0.05 0.08 -0.04 2.09 1.96 1denA9 GLU 51 HB3 -0.11 0.11 0.01 -0.04 1.99 1.96 1denA9 GLU 51 HG2 -0.11 0.06 -0.01 -0.04 2.34 2.24 1denA9 GLU 51 HG3 -0.12 -0.08 0.05 -0.04 2.34 2.15 1denA9 GLU 52 H -0.18 -0.00 -0.12 -0.55 8.60 7.75 1denA9 GLU 52 HA -0.16 0.12 0.37 -0.75 4.29 3.86 1denA9 GLU 52 HB2 -0.12 -0.09 0.10 -0.04 2.09 1.93 1denA9 GLU 52 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.93 1denA9 GLU 52 HG2 -0.02 0.01 0.04 -0.04 2.34 2.34 1denA9 GLU 52 HG3 -0.04 0.08 0.06 -0.04 2.34 2.40 1denA9 CYS 53 H -0.46 0.10 -0.64 -0.55 8.50 6.95 1denA9 CYS 53 HA -2.62 0.11 0.49 -0.75 4.58 1.81 1denA9 CYS 53 HB2 -0.54 0.09 -0.03 -0.04 2.97 2.44 1denA9 CYS 53 HB3 -0.44 0.12 0.09 -0.04 2.97 2.70 1denA9 ARG 54 H -0.38 0.45 -0.06 -0.55 8.46 7.92 1denA9 ARG 54 HA -0.36 -0.03 0.37 -0.75 4.34 3.56 1denA9 ARG 54 HB2 -0.20 0.08 0.21 -0.04 1.90 1.94 1denA9 ARG 54 HB3 -0.19 0.06 0.09 -0.04 1.80 1.73 1denA9 ARG 54 HG2 -0.21 -0.06 0.03 -0.04 1.67 1.38 1denA9 ARG 54 HG3 -0.20 0.10 0.18 -0.04 1.67 1.72 1denA9 ARG 54 HD2 -0.11 0.09 0.06 -0.04 3.22 3.22 1denA9 ARG 54 HD3 -0.07 -0.03 0.13 -0.04 3.22 3.21 1denA9 ARG 55 H -0.27 0.40 -0.35 -0.55 8.46 7.68 1denA9 ARG 55 HA -0.14 0.02 0.31 -0.75 4.34 3.79 1denA9 ARG 55 HB2 -0.19 0.13 0.00 -0.04 1.90 1.80 1denA9 ARG 55 HB3 -0.11 0.02 -0.08 -0.04 1.80 1.60 1denA9 ARG 55 HG2 -0.13 0.08 -0.07 -0.04 1.67 1.50 1denA9 ARG 55 HG3 -0.11 -0.09 -0.08 -0.04 1.67 1.34 1denA9 ARG 55 HD2 -0.07 0.02 -0.02 -0.04 3.22 3.11 1denA9 ARG 55 HD3 -0.08 0.01 0.00 -0.04 3.22 3.11 1denA9 THR 56 H -0.25 0.22 -0.44 -0.55 8.28 7.26 1denA9 THR 56 HA -0.08 0.21 0.76 -0.75 4.39 4.52 1denA9 THR 56 HB -0.01 0.05 0.09 -0.04 4.32 4.41 1denA9 THR 56 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1denA9 CYS 57 H -0.31 0.52 0.17 -0.55 8.50 8.34 1denA9 CYS 57 HA -0.20 0.11 0.61 -0.75 4.58 4.35 1denA9 CYS 57 HB2 -0.43 0.04 -0.02 -0.04 2.97 2.53 1denA9 CYS 57 HB3 -0.75 0.03 0.04 -0.04 2.97 2.25 1denA9 ILE 58 H -0.30 0.18 -0.21 -0.55 8.25 7.38 1denA9 ILE 58 HA -0.29 0.20 0.83 -0.75 4.18 4.17 1denA9 ILE 58 HB -0.20 0.16 0.11 -0.04 1.89 1.92 1denA9 ILE 58 HG12 -0.44 -0.19 -0.18 -0.04 1.49 0.64 1denA9 ILE 58 HG13 -0.19 -0.01 0.02 -0.04 1.21 0.99 1denA9 ILE 58 HG23 -0.10 -0.00 0.01 -0.04 0.93 0.80 1denA9 ILE 58 HD13 -0.33 0.04 -0.17 -0.04 0.88 0.37 1denA9 ARG 59 H -0.16 -0.02 -0.33 -0.55 8.46 7.40 1denA9 ARG 59 HA -0.09 0.16 0.21 -0.75 4.34 3.87 1denA9 ARG 59 HB2 -0.08 -0.07 -0.34 -0.04 1.90 1.38 1denA9 ARG 59 HB3 -0.05 0.01 0.10 -0.04 1.80 1.82 1denA9 ARG 59 HG2 -0.04 -0.01 0.01 -0.04 1.67 1.59 1denA9 ARG 59 HG3 -0.05 -0.03 0.07 -0.04 1.67 1.63 1denA9 ARG 59 HD2 -0.07 -0.03 0.10 -0.04 3.22 3.18 1denA9 ARG 59 HD3 -0.05 -0.06 -0.33 -0.04 3.22 2.74 1denA9 LYS 60 H -0.10 0.18 -0.41 -0.55 8.42 7.53 1denA9 LYS 60 HA -0.05 0.13 0.31 -0.75 4.32 3.96 1denA9 LYS 60 HB2 -0.05 0.18 -0.23 -0.04 1.87 1.73 1denA9 LYS 60 HB3 -0.06 0.01 -0.15 -0.04 1.79 1.55 1denA9 LYS 60 HG2 -0.04 -0.06 0.00 -0.04 1.46 1.32 1denA9 LYS 60 HG3 -0.04 0.01 0.03 -0.04 1.46 1.43 1denA9 LYS 60 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.64 1denA9 LYS 60 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1denA9 LYS 60 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1denA9 LYS 60 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89