============================================================================= 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 -3.145 -2.909 7.894 -99.200 -91.000 TYR 17 0.840 20.513 -2.336 -2.296 -99.200 -91.000 PHE 23 1.000 -0.283 8.189 -1.373 -99.200 -91.000 TYR 24 0.840 -0.358 1.946 5.631 -99.200 -91.000 TYR 25 0.840 -8.544 -0.343 3.122 -99.200 -91.000 PHE 35 1.000 4.001 1.910 1.925 -99.200 -91.000 TRP 37 1.040 8.096 0.626 -2.496 -99.200 -91.000 TRP6 37 1.020 8.031 1.466 -4.747 -99.200 -91.000 PHE 47 1.000 -3.107 -0.189 -4.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1denA8 GLN 1 HA -0.01 -0.06 0.21 -0.75 4.36 3.75 1denA8 GLN 1 HB2 -0.00 0.06 0.02 -0.04 2.15 2.19 1denA8 GLN 1 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.98 1denA8 GLN 1 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.37 1denA8 GLN 1 HG3 -0.00 0.02 0.12 -0.04 2.39 2.49 1denA8 GLN 1 HE21 -0.00 0.08 0.02 -0.04 6.97 7.02 1denA8 GLN 1 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 1denA8 PRO 2 HA -0.00 0.03 0.35 -0.51 4.44 4.30 1denA8 PRO 2 HB2 -0.02 0.03 0.18 -0.04 2.28 2.43 1denA8 PRO 2 HB3 -0.01 -0.06 0.30 -0.04 2.02 2.20 1denA8 PRO 2 HG2 -0.02 0.02 0.13 -0.04 2.03 2.12 1denA8 PRO 2 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 1denA8 PRO 2 HD2 -0.01 0.05 0.16 -0.04 3.68 3.83 1denA8 PRO 2 HD3 -0.01 0.19 0.16 -0.04 3.65 3.94 1denA8 LEU 3 H -0.01 0.40 0.24 -0.55 8.37 8.45 1denA8 LEU 3 HA -0.00 0.05 0.40 -0.75 4.35 4.04 1denA8 LEU 3 HB2 0.00 0.18 0.26 -0.04 1.64 2.04 1denA8 LEU 3 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 1denA8 LEU 3 HG -0.02 -0.11 -0.46 -0.04 1.64 1.01 1denA8 LEU 3 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 1denA8 LEU 3 HD23 -0.03 0.02 -0.44 -0.04 0.89 0.40 1denA8 ARG 4 H 0.02 0.05 0.09 -0.55 8.46 8.06 1denA8 ARG 4 HA 0.02 0.18 0.41 -0.75 4.34 4.19 1denA8 ARG 4 HB2 0.05 -0.10 -0.01 -0.04 1.90 1.80 1denA8 ARG 4 HB3 0.03 -0.08 0.14 -0.04 1.80 1.85 1denA8 ARG 4 HG2 0.03 0.12 -0.02 -0.04 1.67 1.76 1denA8 ARG 4 HG3 0.04 0.01 0.01 -0.04 1.67 1.69 1denA8 ARG 4 HD2 0.09 -0.06 -0.04 -0.04 3.22 3.17 1denA8 ARG 4 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 1denA8 LYS 5 H 0.02 0.17 0.18 -0.55 8.42 8.24 1denA8 LYS 5 HA 0.01 0.23 0.69 -0.75 4.32 4.51 1denA8 LYS 5 HB2 0.01 0.10 0.11 -0.04 1.87 2.04 1denA8 LYS 5 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1denA8 LYS 5 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.38 1denA8 LYS 5 HG3 0.00 0.05 0.08 -0.04 1.46 1.55 1denA8 LYS 5 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1denA8 LYS 5 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1denA8 LYS 5 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1denA8 LYS 5 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1denA8 LEU 6 H 0.03 0.06 -0.04 -0.55 8.37 7.87 1denA8 LEU 6 HA 0.01 0.11 0.37 -0.75 4.35 4.09 1denA8 LEU 6 HB2 0.02 0.05 0.07 -0.04 1.64 1.75 1denA8 LEU 6 HB3 0.06 -0.00 -0.01 -0.04 1.64 1.65 1denA8 LEU 6 HG 0.10 0.02 -0.27 -0.04 1.64 1.45 1denA8 LEU 6 HD13 0.00 -0.07 0.06 -0.04 0.93 0.88 1denA8 LEU 6 HD23 0.03 0.04 -0.21 -0.04 0.89 0.70 1denA8 CYS 7 H 0.05 0.14 -0.85 -0.55 8.50 7.29 1denA8 CYS 7 HA 0.14 -0.01 0.31 -0.75 4.58 4.27 1denA8 CYS 7 HB2 0.08 0.20 -0.01 -0.04 2.97 3.21 1denA8 CYS 7 HB3 0.29 0.01 0.05 -0.04 2.97 3.29 1denA8 ILE 8 H -0.04 0.41 -0.38 -0.55 8.25 7.69 1denA8 ILE 8 HA -0.30 0.13 0.69 -0.75 4.18 3.95 1denA8 ILE 8 HB -0.05 -0.01 0.16 -0.04 1.89 1.95 1denA8 ILE 8 HG12 -0.02 0.10 0.11 -0.04 1.49 1.64 1denA8 ILE 8 HG13 -0.03 0.00 -0.13 -0.04 1.21 1.02 1denA8 ILE 8 HG23 -0.04 0.00 -0.02 -0.04 0.93 0.83 1denA8 ILE 8 HD13 -0.00 -0.02 -0.00 -0.04 0.88 0.82 1denA8 LEU 9 H -0.08 0.38 -0.18 -0.55 8.37 7.95 1denA8 LEU 9 HA 0.01 0.12 0.64 -0.75 4.35 4.36 1denA8 LEU 9 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 1denA8 LEU 9 HB3 -0.00 -0.01 0.12 -0.04 1.64 1.71 1denA8 LEU 9 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 1denA8 LEU 9 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.88 1denA8 LEU 9 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1denA8 HIS 10 H -0.27 0.06 -0.27 -0.55 8.41 7.39 1denA8 HIS 10 HA 0.20 0.05 0.27 -0.75 4.63 4.40 1denA8 HIS 10 HB2 -0.06 0.19 -0.11 -0.04 3.26 3.25 1denA8 HIS 10 HB3 0.02 -0.19 0.15 -0.04 3.20 3.14 1denA8 HIS 10 HD2 -0.01 0.11 -0.17 -0.04 6.97 6.84 1denA8 HIS 10 HE1 -0.11 -0.20 0.09 -0.04 7.75 7.48 1denA8 ARG 11 H -0.65 0.04 0.07 -0.55 8.46 7.37 1denA8 ARG 11 HA -0.89 0.05 0.25 -0.75 4.34 2.99 1denA8 ARG 11 HB2 -2.10 -0.04 -0.03 -0.04 1.90 -0.31 1denA8 ARG 11 HB3 -2.17 -0.01 0.03 -0.04 1.80 -0.39 1denA8 ARG 11 HG2 -0.40 0.02 -0.29 -0.04 1.67 0.96 1denA8 ARG 11 HG3 -0.50 -0.01 -0.06 -0.04 1.67 1.06 1denA8 ARG 11 HD2 -0.34 0.03 0.01 -0.04 3.22 2.88 1denA8 ARG 11 HD3 -0.24 0.02 -0.06 -0.04 3.22 2.90 1denA8 ASN 12 H -0.56 0.09 -0.11 -0.55 8.53 7.41 1denA8 ASN 12 HA -0.02 0.20 0.51 -0.75 4.76 4.70 1denA8 ASN 12 HB2 0.03 -0.16 0.08 -0.04 2.88 2.79 1denA8 ASN 12 HB3 -0.04 0.31 -0.21 -0.04 2.79 2.81 1denA8 ASN 12 HD21 -0.10 0.27 -0.30 -0.04 7.03 6.86 1denA8 ASN 12 HD22 0.00 -0.11 -0.46 -0.04 7.74 7.14 1denA8 PRO 13 HA 0.47 -0.03 0.55 -0.51 4.44 4.92 1denA8 PRO 13 HB2 0.12 0.01 0.12 -0.04 2.28 2.50 1denA8 PRO 13 HB3 0.26 0.29 0.20 -0.04 2.02 2.73 1denA8 PRO 13 HG2 0.08 0.02 0.10 -0.04 2.03 2.19 1denA8 PRO 13 HG3 0.09 0.07 0.05 -0.04 2.03 2.20 1denA8 PRO 13 HD2 0.02 0.19 -0.00 -0.04 3.68 3.84 1denA8 PRO 13 HD3 0.12 0.08 -0.03 -0.04 3.65 3.78 1denA8 GLY 14 H 0.40 0.44 0.10 -0.55 8.43 8.83 1denA8 GLY 14 HA2 0.12 -0.11 -0.00 -0.51 4.01 3.50 1denA8 GLY 14 HA3 0.22 0.34 -0.20 -0.51 4.01 3.85 1denA8 ARG 15 H 0.07 0.06 0.13 -0.55 8.46 8.17 1denA8 ARG 15 HA 0.04 -0.06 0.34 -0.75 4.34 3.91 1denA8 ARG 15 HB2 0.05 0.02 0.17 -0.04 1.90 2.10 1denA8 ARG 15 HB3 0.05 0.02 0.22 -0.04 1.80 2.04 1denA8 ARG 15 HG2 0.08 0.03 -0.17 -0.04 1.67 1.57 1denA8 ARG 15 HG3 0.06 -0.03 0.02 -0.04 1.67 1.69 1denA8 ARG 15 HD2 0.04 0.00 0.03 -0.04 3.22 3.25 1denA8 ARG 15 HD3 0.05 0.01 0.04 -0.04 3.22 3.27 1denA8 CYS 16 H -0.02 -0.07 0.22 -0.55 8.50 8.08 1denA8 CYS 16 HA -0.19 0.14 0.51 -0.75 4.58 4.29 1denA8 CYS 16 HB2 -0.06 0.29 -0.57 -0.04 2.97 2.59 1denA8 CYS 16 HB3 -0.18 -0.07 -0.20 -0.04 2.97 2.48 1denA8 TYR 17 H 0.04 -0.06 0.12 -0.55 8.29 7.84 1denA8 TYR 17 HA -0.04 0.01 0.34 -0.75 4.56 4.12 1denA8 TYR 17 HB2 -0.03 0.02 0.14 -0.04 3.06 3.15 1denA8 TYR 17 HB3 -0.02 -0.03 0.04 -0.04 2.98 2.93 1denA8 TYR 17 HD2 -0.02 -0.05 -0.07 -0.04 7.15 6.97 1denA8 TYR 17 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1denA8 GLN 18 H -0.10 0.07 -0.05 -0.55 8.47 7.85 1denA8 GLN 18 HA -0.11 0.10 0.48 -0.75 4.36 4.07 1denA8 GLN 18 HB2 -0.24 0.16 -0.33 -0.04 2.15 1.69 1denA8 GLN 18 HB3 -0.29 -0.04 -0.44 -0.04 2.02 1.21 1denA8 GLN 18 HG2 -0.26 -0.07 -0.01 -0.04 2.40 2.02 1denA8 GLN 18 HG3 -0.36 0.13 0.01 -0.04 2.39 2.12 1denA8 GLN 18 HE21 -0.13 0.01 0.06 -0.04 6.97 6.87 1denA8 GLN 18 HE22 -0.08 -0.05 0.08 -0.04 7.69 7.60 1denA8 LYS 19 H -0.25 0.40 0.20 -0.55 8.42 8.22 1denA8 LYS 19 HA -0.26 0.11 0.50 -0.75 4.32 3.91 1denA8 LYS 19 HB2 -0.11 -0.00 -0.23 -0.04 1.87 1.49 1denA8 LYS 19 HB3 -0.14 0.01 0.01 -0.04 1.79 1.63 1denA8 LYS 19 HG2 -0.14 -0.02 -0.11 -0.04 1.46 1.15 1denA8 LYS 19 HG3 -0.09 -0.00 -0.05 -0.04 1.46 1.28 1denA8 LYS 19 HD2 -0.07 -0.00 -0.07 -0.04 1.69 1.51 1denA8 LYS 19 HD3 -0.08 0.01 -0.11 -0.04 1.68 1.46 1denA8 LYS 19 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.85 1denA8 LYS 19 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.79 1denA8 ILE 20 H -0.37 0.34 0.18 -0.55 8.25 7.86 1denA8 ILE 20 HA -0.25 0.07 0.64 -0.75 4.18 3.89 1denA8 ILE 20 HB -1.28 -0.01 -0.02 -0.04 1.89 0.55 1denA8 ILE 20 HG12 -0.83 0.09 -0.39 -0.04 1.49 0.31 1denA8 ILE 20 HG13 -1.44 -0.08 -0.10 -0.04 1.21 -0.45 1denA8 ILE 20 HG23 -0.13 0.02 -0.05 -0.04 0.93 0.73 1denA8 ILE 20 HD13 -0.30 0.00 0.07 -0.04 0.88 0.61 1denA8 PRO 21 HA -0.17 0.02 0.70 -0.51 4.44 4.48 1denA8 PRO 21 HB2 -0.11 0.06 0.02 -0.04 2.28 2.21 1denA8 PRO 21 HB3 -0.12 0.00 0.10 -0.04 2.02 1.96 1denA8 PRO 21 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 1denA8 PRO 21 HG3 -0.07 0.01 0.05 -0.04 2.03 1.98 1denA8 PRO 21 HD2 -0.05 0.11 0.24 -0.04 3.68 3.94 1denA8 PRO 21 HD3 -0.11 0.12 0.17 -0.04 3.65 3.79 1denA8 ALA 22 H -0.33 0.49 0.42 -0.55 8.40 8.44 1denA8 ALA 22 HA 0.02 0.18 0.66 -0.75 4.34 4.44 1denA8 ALA 22 HB3 -0.19 -0.00 -0.03 -0.04 1.41 1.14 1denA8 PHE 23 H 0.38 0.53 0.31 -0.55 8.34 9.01 1denA8 PHE 23 HA 0.49 0.11 0.75 -0.75 4.62 5.21 1denA8 PHE 23 HB2 0.25 -0.11 -0.30 -0.04 3.15 2.95 1denA8 PHE 23 HB3 0.20 0.01 -0.36 -0.04 3.06 2.87 1denA8 PHE 23 HD2 0.13 0.11 -0.48 -0.04 7.28 6.99 1denA8 PHE 23 HE2 0.07 0.08 -0.04 -0.04 7.38 7.45 1denA8 PHE 23 HZ 0.06 -0.01 -0.03 -0.04 7.32 7.29 1denA8 TYR 24 H 0.57 0.82 0.22 -0.55 8.29 9.35 1denA8 TYR 24 HA 0.31 0.25 0.75 -0.75 4.56 5.12 1denA8 TYR 24 HB2 -0.06 0.05 -0.20 -0.04 3.06 2.82 1denA8 TYR 24 HB3 -0.43 -0.03 -0.21 -0.04 2.98 2.28 1denA8 TYR 24 HD2 0.14 0.11 -0.17 -0.04 7.15 7.18 1denA8 TYR 24 HE2 0.07 0.07 -0.11 -0.04 6.85 6.85 1denA8 TYR 25 H 0.31 0.20 0.10 -0.55 8.29 8.35 1denA8 TYR 25 HA -0.11 0.02 0.24 -0.75 4.56 3.96 1denA8 TYR 25 HB2 -0.08 -0.05 -0.00 -0.04 3.06 2.89 1denA8 TYR 25 HB3 -0.02 0.08 0.18 -0.04 2.98 3.18 1denA8 TYR 25 HD2 -0.07 -0.03 -0.10 -0.04 7.15 6.91 1denA8 TYR 25 HE2 -0.05 0.02 -0.12 -0.04 6.85 6.66 1denA8 ASN 26 H 0.00 0.55 0.42 -0.55 8.53 8.96 1denA8 ASN 26 HA -0.08 0.14 0.74 -0.75 4.76 4.80 1denA8 ASN 26 HB2 -0.10 0.05 0.34 -0.04 2.88 3.13 1denA8 ASN 26 HB3 -0.09 -0.06 0.13 -0.04 2.79 2.74 1denA8 ASN 26 HD21 -0.05 -0.01 0.03 -0.04 7.03 6.96 1denA8 ASN 26 HD22 -0.04 0.04 0.00 -0.04 7.74 7.70 1denA8 GLN 27 H -0.07 0.31 0.09 -0.55 8.47 8.26 1denA8 GLN 27 HA -0.34 0.13 0.40 -0.75 4.36 3.79 1denA8 GLN 27 HB2 -0.05 0.01 0.15 -0.04 2.15 2.22 1denA8 GLN 27 HB3 -0.22 0.05 0.14 -0.04 2.02 1.95 1denA8 GLN 27 HG2 -1.54 -0.04 -0.11 -0.04 2.40 0.67 1denA8 GLN 27 HG3 -0.69 0.09 0.02 -0.04 2.39 1.77 1denA8 GLN 27 HE21 -0.12 -0.04 0.07 -0.04 6.97 6.85 1denA8 GLN 27 HE22 -0.15 -0.04 0.04 -0.04 7.69 7.49 1denA8 LYS 28 H -0.05 0.02 -0.65 -0.55 8.42 7.19 1denA8 LYS 28 HA -0.02 0.19 0.69 -0.75 4.32 4.44 1denA8 LYS 28 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1denA8 LYS 28 HB3 -0.03 0.01 -0.10 -0.04 1.79 1.64 1denA8 LYS 28 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.35 1denA8 LYS 28 HG3 -0.03 -0.14 -0.06 -0.04 1.46 1.19 1denA8 LYS 28 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.53 1denA8 LYS 28 HD3 -0.00 0.08 -0.41 -0.04 1.68 1.30 1denA8 LYS 28 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.89 1denA8 LYS 28 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1denA8 LYS 29 H -0.01 -0.10 0.05 -0.55 8.42 7.81 1denA8 LYS 29 HA 0.01 0.14 0.55 -0.75 4.32 4.28 1denA8 LYS 29 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1denA8 LYS 29 HB3 0.01 0.05 0.28 -0.04 1.79 2.10 1denA8 LYS 29 HG2 0.02 -0.02 0.02 -0.04 1.46 1.43 1denA8 LYS 29 HG3 0.02 0.10 0.01 -0.04 1.46 1.54 1denA8 LYS 29 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1denA8 LYS 29 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1denA8 LYS 29 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1denA8 LYS 29 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1denA8 LYS 30 H 0.06 0.04 0.17 -0.55 8.42 8.13 1denA8 LYS 30 HA 0.24 0.11 0.42 -0.75 4.32 4.33 1denA8 LYS 30 HB2 0.03 -0.01 0.16 -0.04 1.87 2.01 1denA8 LYS 30 HB3 0.06 0.23 0.12 -0.04 1.79 2.16 1denA8 LYS 30 HG2 0.03 -0.11 -0.62 -0.04 1.46 0.72 1denA8 LYS 30 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.31 1denA8 LYS 30 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1denA8 LYS 30 HD3 0.01 0.07 -0.07 -0.04 1.68 1.66 1denA8 LYS 30 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 1denA8 LYS 30 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1denA8 GLN 31 H 0.17 0.30 0.24 -0.55 8.47 8.64 1denA8 GLN 31 HA -0.06 0.11 0.52 -0.75 4.36 4.18 1denA8 GLN 31 HB2 -0.00 0.19 -0.24 -0.04 2.15 2.05 1denA8 GLN 31 HB3 0.01 -0.05 -0.11 -0.04 2.02 1.83 1denA8 GLN 31 HG2 -0.01 0.09 -0.10 -0.04 2.40 2.34 1denA8 GLN 31 HG3 -0.05 0.00 0.11 -0.04 2.39 2.41 1denA8 GLN 31 HE21 0.03 -0.03 -0.11 -0.04 6.97 6.82 1denA8 GLN 31 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1denA8 CYS 32 H -0.06 0.18 0.10 -0.55 8.50 8.17 1denA8 CYS 32 HA 0.05 0.16 0.43 -0.75 4.58 4.46 1denA8 CYS 32 HB2 -0.12 -0.02 0.06 -0.04 2.97 2.85 1denA8 CYS 32 HB3 -0.02 -0.05 0.04 -0.04 2.97 2.89 1denA8 GLU 33 H -0.14 0.51 0.40 -0.55 8.60 8.82 1denA8 GLU 33 HA 0.16 0.10 0.69 -0.75 4.29 4.49 1denA8 GLU 33 HB2 -0.08 -0.03 0.16 -0.04 2.09 2.09 1denA8 GLU 33 HB3 -0.22 0.04 0.04 -0.04 1.99 1.81 1denA8 GLU 33 HG2 0.07 -0.01 0.10 -0.04 2.34 2.46 1denA8 GLU 33 HG3 0.03 -0.00 0.05 -0.04 2.34 2.37 1denA8 GLY 34 H 0.20 0.09 0.20 -0.55 8.43 8.37 1denA8 GLY 34 HA2 -0.19 0.13 0.67 -0.51 4.01 4.11 1denA8 GLY 34 HA3 -0.29 0.05 0.37 -0.51 4.01 3.64 1denA8 PHE 35 H -0.02 0.69 0.18 -0.55 8.34 8.64 1denA8 PHE 35 HA 0.06 0.13 0.72 -0.75 4.62 4.77 1denA8 PHE 35 HB2 -0.02 0.02 -0.06 -0.04 3.15 3.04 1denA8 PHE 35 HB3 0.31 0.01 -0.37 -0.04 3.06 2.97 1denA8 PHE 35 HD2 0.14 0.02 -0.39 -0.04 7.28 7.01 1denA8 PHE 35 HE2 0.13 0.12 -0.29 -0.04 7.38 7.29 1denA8 PHE 35 HZ 0.00 0.08 -0.21 -0.04 7.32 7.15 1denA8 THR 36 H 0.17 0.16 0.09 -0.55 8.28 8.14 1denA8 THR 36 HA -0.14 0.09 0.59 -0.75 4.39 4.17 1denA8 THR 36 HB 0.04 -0.01 0.15 -0.04 4.32 4.46 1denA8 THR 36 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.99 1denA8 TRP 37 H -0.22 0.60 0.31 -0.55 7.97 8.11 1denA8 TRP 37 HA -0.12 -0.04 0.63 -0.75 4.62 4.34 1denA8 TRP 37 HB2 -0.85 -0.09 -0.12 -0.04 3.23 2.12 1denA8 TRP 37 HB3 -0.43 0.21 0.01 -0.04 3.23 2.98 1denA8 TRP 37 HD1 0.03 -0.20 -0.00 -0.04 7.22 7.01 1denA8 TRP 37 HE1 -0.02 0.38 -0.09 -0.04 10.20 10.43 1denA8 TRP 37 HE3 -0.14 0.07 -0.28 -0.04 7.59 7.20 1denA8 TRP 37 HZ2 -0.05 -0.08 -0.19 -0.04 7.44 7.08 1denA8 TRP 37 HZ3 -0.05 -0.00 -0.11 -0.04 7.13 6.93 1denA8 TRP 37 HH2 -0.04 -0.02 -0.09 -0.04 7.19 7.00 1denA8 SER 38 H 0.06 -0.01 0.01 -0.55 8.46 7.97 1denA8 SER 38 HA -0.28 0.18 0.09 -0.75 4.49 3.72 1denA8 SER 38 HB2 -0.04 0.02 -0.06 -0.04 3.95 3.83 1denA8 SER 38 HB3 0.01 0.03 -0.35 -0.04 3.93 3.58 1denA8 GLY 39 H -0.02 0.43 -0.08 -0.55 8.43 8.20 1denA8 GLY 39 HA2 -0.23 0.09 0.22 -0.51 4.01 3.58 1denA8 GLY 39 HA3 -0.17 0.01 0.22 -0.51 4.01 3.56 1denA8 CYS 40 H 0.04 0.13 0.01 -0.55 8.50 8.12 1denA8 CYS 40 HA 0.13 0.00 0.33 -0.75 4.58 4.29 1denA8 CYS 40 HB2 0.03 0.01 0.03 -0.04 2.97 3.00 1denA8 CYS 40 HB3 0.03 -0.01 0.11 -0.04 2.97 3.06 1denA8 GLY 41 H 0.11 0.23 0.25 -0.55 8.43 8.47 1denA8 GLY 41 HA2 0.05 0.05 0.24 -0.51 4.01 3.83 1denA8 GLY 41 HA3 0.07 0.07 0.65 -0.51 4.01 4.28 1denA8 GLY 42 H 0.05 0.12 0.12 -0.55 8.43 8.18 1denA8 GLY 42 HA2 0.05 0.02 0.24 -0.51 4.01 3.81 1denA8 GLY 42 HA3 0.07 0.06 0.35 -0.51 4.01 3.99 1denA8 ASN 43 H 0.01 0.13 0.08 -0.55 8.53 8.20 1denA8 ASN 43 HA -0.01 0.18 0.68 -0.75 4.76 4.85 1denA8 ASN 43 HB2 -0.02 -0.01 0.12 -0.04 2.88 2.93 1denA8 ASN 43 HB3 -0.01 -0.03 0.16 -0.04 2.79 2.87 1denA8 ASN 43 HD21 -0.00 -0.02 0.06 -0.04 7.03 7.03 1denA8 ASN 43 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 1denA8 SER 44 H -0.04 -0.02 0.18 -0.55 8.46 8.04 1denA8 SER 44 HA -0.15 0.21 0.66 -0.75 4.49 4.45 1denA8 SER 44 HB2 -0.05 -0.05 -0.03 -0.04 3.95 3.78 1denA8 SER 44 HB3 -0.11 0.02 0.10 -0.04 3.93 3.90 1denA8 ASN 45 H -0.02 -0.01 0.11 -0.55 8.53 8.06 1denA8 ASN 45 HA 0.14 0.09 0.45 -0.75 4.76 4.68 1denA8 ASN 45 HB2 0.10 0.06 0.06 -0.04 2.88 3.06 1denA8 ASN 45 HB3 0.06 0.31 0.06 -0.04 2.79 3.18 1denA8 ASN 45 HD21 0.11 0.17 0.00 -0.04 7.03 7.27 1denA8 ASN 45 HD22 0.24 -0.10 0.12 -0.04 7.74 7.95 1denA8 ARG 46 H -0.25 0.40 -1.13 -0.55 8.46 6.93 1denA8 ARG 46 HA 0.22 0.08 0.55 -0.75 4.34 4.44 1denA8 ARG 46 HB2 -0.26 -0.05 -0.10 -0.04 1.90 1.44 1denA8 ARG 46 HB3 -0.45 0.06 0.06 -0.04 1.80 1.43 1denA8 ARG 46 HG2 -0.76 0.02 -0.21 -0.04 1.67 0.67 1denA8 ARG 46 HG3 -1.14 -0.02 -0.09 -0.04 1.67 0.37 1denA8 ARG 46 HD2 -0.94 -0.01 -0.04 -0.04 3.22 2.19 1denA8 ARG 46 HD3 -3.09 0.01 -0.12 -0.04 3.22 -0.02 1denA8 PHE 47 H 0.40 0.73 0.23 -0.55 8.34 9.15 1denA8 PHE 47 HA 0.04 0.12 0.76 -0.75 4.62 4.78 1denA8 PHE 47 HB2 0.21 0.11 -0.11 -0.04 3.15 3.32 1denA8 PHE 47 HB3 0.09 -0.01 -0.11 -0.04 3.06 2.98 1denA8 PHE 47 HD2 0.06 0.01 -0.21 -0.04 7.28 7.10 1denA8 PHE 47 HE2 0.01 0.01 -0.07 -0.04 7.38 7.28 1denA8 PHE 47 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.21 1denA8 LYS 48 H 0.21 0.09 0.15 -0.55 8.42 8.32 1denA8 LYS 48 HA 0.28 0.21 0.66 -0.75 4.32 4.72 1denA8 LYS 48 HB2 0.10 -0.05 0.14 -0.04 1.87 2.03 1denA8 LYS 48 HB3 0.12 0.01 -0.02 -0.04 1.79 1.85 1denA8 LYS 48 HG2 0.08 0.01 0.01 -0.04 1.46 1.51 1denA8 LYS 48 HG3 0.14 0.07 0.03 -0.04 1.46 1.66 1denA8 LYS 48 HD2 0.03 -0.01 -0.40 -0.04 1.69 1.27 1denA8 LYS 48 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.56 1denA8 LYS 48 HE2 0.21 0.04 -0.07 -0.04 2.99 3.13 1denA8 LYS 48 HE3 -0.21 0.04 -0.11 -0.04 2.99 2.66 1denA8 THR 49 H 0.13 0.07 0.11 -0.55 8.28 8.04 1denA8 THR 49 HA -0.32 0.29 0.74 -0.75 4.39 4.34 1denA8 THR 49 HB -0.12 0.03 0.15 -0.04 4.32 4.34 1denA8 THR 49 HG23 0.02 0.07 -0.13 -0.04 1.22 1.13 1denA8 ILE 50 H -0.45 0.29 0.12 -0.55 8.25 7.66 1denA8 ILE 50 HA -0.28 0.09 0.39 -0.75 4.18 3.63 1denA8 ILE 50 HB -0.24 0.03 0.13 -0.04 1.89 1.77 1denA8 ILE 50 HG12 -0.55 0.16 0.03 -0.04 1.49 1.09 1denA8 ILE 50 HG13 -0.94 -0.04 0.06 -0.04 1.21 0.25 1denA8 ILE 50 HG23 -0.13 -0.03 0.06 -0.04 0.93 0.78 1denA8 ILE 50 HD13 -0.09 0.02 0.05 -0.04 0.88 0.81 1denA8 GLU 51 H -0.16 0.02 -0.32 -0.55 8.60 7.60 1denA8 GLU 51 HA -0.13 0.18 0.46 -0.75 4.29 4.04 1denA8 GLU 51 HB2 -0.08 -0.05 0.09 -0.04 2.09 2.01 1denA8 GLU 51 HB3 -0.08 0.12 0.01 -0.04 1.99 2.01 1denA8 GLU 51 HG2 -0.09 0.06 0.01 -0.04 2.34 2.27 1denA8 GLU 51 HG3 -0.10 -0.09 0.07 -0.04 2.34 2.18 1denA8 GLU 52 H -0.09 0.00 -0.13 -0.55 8.60 7.84 1denA8 GLU 52 HA -0.04 0.11 0.32 -0.75 4.29 3.93 1denA8 GLU 52 HB2 0.02 -0.08 0.09 -0.04 2.09 2.08 1denA8 GLU 52 HB3 0.21 0.05 -0.01 -0.04 1.99 2.20 1denA8 GLU 52 HG2 0.06 0.02 0.05 -0.04 2.34 2.43 1denA8 GLU 52 HG3 0.05 0.08 0.05 -0.04 2.34 2.49 1denA8 CYS 53 H -0.29 0.13 -0.68 -0.55 8.50 7.11 1denA8 CYS 53 HA -2.07 0.09 0.45 -0.75 4.58 2.30 1denA8 CYS 53 HB2 -0.38 0.09 0.01 -0.04 2.97 2.64 1denA8 CYS 53 HB3 -0.38 0.11 0.09 -0.04 2.97 2.75 1denA8 ARG 54 H -0.32 0.49 0.03 -0.55 8.46 8.10 1denA8 ARG 54 HA -0.39 -0.02 0.35 -0.75 4.34 3.52 1denA8 ARG 54 HB2 -0.18 0.08 0.11 -0.04 1.90 1.87 1denA8 ARG 54 HB3 -0.20 0.04 0.05 -0.04 1.80 1.65 1denA8 ARG 54 HG2 -0.23 0.04 0.14 -0.04 1.67 1.58 1denA8 ARG 54 HG3 -0.15 0.01 0.04 -0.04 1.67 1.53 1denA8 ARG 54 HD2 -0.14 0.12 -0.10 -0.04 3.22 3.06 1denA8 ARG 54 HD3 -0.19 0.08 -0.06 -0.04 3.22 3.01 1denA8 ARG 55 H -0.19 0.46 -0.27 -0.55 8.46 7.90 1denA8 ARG 55 HA -0.09 0.14 0.27 -0.75 4.34 3.90 1denA8 ARG 55 HB2 -0.09 0.09 0.02 -0.04 1.90 1.88 1denA8 ARG 55 HB3 -0.05 0.00 -0.12 -0.04 1.80 1.59 1denA8 ARG 55 HG2 -0.09 0.07 -0.17 -0.04 1.67 1.44 1denA8 ARG 55 HG3 -0.05 -0.12 -0.19 -0.04 1.67 1.26 1denA8 ARG 55 HD2 -0.04 -0.05 -0.07 -0.04 3.22 3.02 1denA8 ARG 55 HD3 -0.04 0.02 -0.05 -0.04 3.22 3.11 1denA8 THR 56 H -0.17 0.23 -0.39 -0.55 8.28 7.39 1denA8 THR 56 HA -0.04 0.14 0.82 -0.75 4.39 4.56 1denA8 THR 56 HB 0.02 0.03 0.01 -0.04 4.32 4.34 1denA8 THR 56 HG23 0.05 0.05 0.07 -0.04 1.22 1.34 1denA8 CYS 57 H -0.25 0.54 0.15 -0.55 8.50 8.39 1denA8 CYS 57 HA -0.06 0.03 0.70 -0.75 4.58 4.50 1denA8 CYS 57 HB2 -0.43 0.14 0.06 -0.04 2.97 2.70 1denA8 CYS 57 HB3 -0.43 0.03 0.01 -0.04 2.97 2.54 1denA8 ILE 58 H -0.21 0.24 -0.15 -0.55 8.25 7.58 1denA8 ILE 58 HA -0.12 0.15 0.79 -0.75 4.18 4.25 1denA8 ILE 58 HB -0.17 0.19 0.07 -0.04 1.89 1.94 1denA8 ILE 58 HG12 -0.46 -0.16 -0.11 -0.04 1.49 0.71 1denA8 ILE 58 HG13 -0.25 -0.01 -0.06 -0.04 1.21 0.85 1denA8 ILE 58 HG23 -0.08 -0.01 0.04 -0.04 0.93 0.84 1denA8 ILE 58 HD13 -0.39 0.01 -0.24 -0.04 0.88 0.22 1denA8 ARG 59 H -0.10 -0.13 -0.36 -0.55 8.46 7.31 1denA8 ARG 59 HA -0.05 0.04 0.25 -0.75 4.34 3.83 1denA8 ARG 59 HB2 -0.03 0.03 -0.34 -0.04 1.90 1.52 1denA8 ARG 59 HB3 -0.03 0.08 0.18 -0.04 1.80 1.99 1denA8 ARG 59 HG2 -0.02 -0.16 0.13 -0.04 1.67 1.57 1denA8 ARG 59 HG3 -0.02 -0.02 -0.08 -0.04 1.67 1.51 1denA8 ARG 59 HD2 -0.02 0.03 -0.09 -0.04 3.22 3.10 1denA8 ARG 59 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 1denA8 LYS 60 H -0.03 0.12 0.06 -0.55 8.42 8.02 1denA8 LYS 60 HA -0.04 0.12 0.38 -0.75 4.32 4.03 1denA8 LYS 60 HB2 -0.03 0.03 0.08 -0.04 1.87 1.91 1denA8 LYS 60 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 1denA8 LYS 60 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 1denA8 LYS 60 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 1denA8 LYS 60 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1denA8 LYS 60 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1denA8 LYS 60 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1denA8 LYS 60 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92