============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 8 1.000 -6.082 -9.923 -5.178 -99.200 -91.000 TYR 16 0.840 -0.164 6.127 3.643 -99.200 -91.000 PHE 19 1.000 -5.222 4.690 -5.293 -99.200 -91.000 TRP 29 1.040 -16.450 -3.587 -6.196 -99.200 -91.000 TRP6 29 1.020 -15.917 -2.895 -8.387 -99.200 -91.000 PHE 45 1.000 -1.265 -4.129 5.757 -99.200 -91.000 HIS 52 0.900 1.817 -12.377 1.688 -99.200 -91.000 TRP 62 1.040 -0.940 10.121 -1.653 -99.200 -91.000 TRP6 62 1.020 -0.103 11.347 0.181 -99.200 -91.000 PHE 68 1.000 3.088 8.315 -2.321 -99.200 -91.000 HIS 69 0.900 12.240 9.699 -1.233 -99.200 -91.000 TRP 84 1.040 -1.045 -6.946 -7.507 -99.200 -91.000 TRP6 84 1.020 -2.570 -7.135 -5.716 -99.200 -91.000 TYR 92 0.840 -12.094 -12.183 -11.049 -99.200 -91.000 TYR 100 0.840 1.775 -4.114 -12.389 -99.200 -91.000 HIS 107 0.900 8.692 5.873 -18.850 -99.200 -91.000 HIS 109 0.900 4.276 12.355 -25.443 -99.200 -91.000 TYR 110 0.840 -2.574 13.314 -22.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqaA8 GLY 1 HA2 0.01 -0.02 0.01 -0.51 4.01 3.50 1oqaA8 GLY 1 HA3 0.02 0.01 0.12 -0.51 4.01 3.65 1oqaA8 SER 2 H 0.01 0.16 0.02 -0.55 8.46 8.11 1oqaA8 SER 2 HA 0.00 0.09 0.45 -0.75 4.49 4.29 1oqaA8 SER 2 HB2 0.00 -0.10 0.19 -0.04 3.95 4.00 1oqaA8 SER 2 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 1oqaA8 GLN 3 H 0.00 0.07 0.01 -0.55 8.47 8.01 1oqaA8 GLN 3 HA -0.01 0.20 0.83 -0.75 4.36 4.63 1oqaA8 GLN 3 HB2 -0.00 -0.04 0.19 -0.04 2.15 2.26 1oqaA8 GLN 3 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1oqaA8 GLN 3 HG2 -0.00 -0.06 -0.11 -0.04 2.40 2.19 1oqaA8 GLN 3 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 1oqaA8 GLN 3 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.82 1oqaA8 GLN 3 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1oqaA8 ASP 4 H -0.01 0.42 0.11 -0.55 8.40 8.37 1oqaA8 ASP 4 HA -0.03 0.05 0.43 -0.75 4.63 4.33 1oqaA8 ASP 4 HB2 -0.00 0.04 -0.45 -0.04 2.71 2.25 1oqaA8 ASP 4 HB3 -0.01 -0.08 -0.02 -0.04 2.70 2.55 1oqaA8 ARG 5 H -0.05 0.06 0.05 -0.55 8.46 7.97 1oqaA8 ARG 5 HA -0.04 0.17 0.71 -0.75 4.34 4.42 1oqaA8 ARG 5 HB2 -0.09 -0.05 -0.25 -0.04 1.90 1.48 1oqaA8 ARG 5 HB3 -0.15 -0.08 0.10 -0.04 1.80 1.63 1oqaA8 ARG 5 HG2 -0.06 0.05 0.09 -0.04 1.67 1.71 1oqaA8 ARG 5 HG3 -0.06 -0.03 0.03 -0.04 1.67 1.57 1oqaA8 ARG 5 HD2 -0.09 -0.05 -0.01 -0.04 3.22 3.03 1oqaA8 ARG 5 HD3 -0.15 -0.07 -0.04 -0.04 3.22 2.92 1oqaA8 LYS 6 H -0.15 0.02 0.13 -0.55 8.42 7.87 1oqaA8 LYS 6 HA -0.13 0.06 0.36 -0.75 4.32 3.85 1oqaA8 LYS 6 HB2 0.00 0.09 0.07 -0.04 1.87 1.99 1oqaA8 LYS 6 HB3 -0.00 0.03 -0.44 -0.04 1.79 1.34 1oqaA8 LYS 6 HG2 -0.03 -0.31 -0.30 -0.04 1.46 0.78 1oqaA8 LYS 6 HG3 0.01 0.07 -0.22 -0.04 1.46 1.28 1oqaA8 LYS 6 HD2 0.03 -0.04 -0.24 -0.04 1.69 1.39 1oqaA8 LYS 6 HD3 0.00 0.06 -0.04 -0.04 1.68 1.66 1oqaA8 LYS 6 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1oqaA8 LYS 6 HE3 0.04 0.04 0.02 -0.04 2.99 3.06 1oqaA8 ILE 7 H -0.13 0.31 0.31 -0.55 8.25 8.19 1oqaA8 ILE 7 HA -0.07 0.25 0.87 -0.75 4.18 4.47 1oqaA8 ILE 7 HB -0.16 -0.16 -0.02 -0.04 1.89 1.51 1oqaA8 ILE 7 HG12 -0.18 0.02 -0.05 -0.04 1.49 1.24 1oqaA8 ILE 7 HG13 -0.62 0.09 0.18 -0.04 1.21 0.82 1oqaA8 ILE 7 HG23 -0.07 0.04 -0.39 -0.04 0.93 0.46 1oqaA8 ILE 7 HD13 -1.19 -0.02 -0.33 -0.04 0.88 -0.70 1oqaA8 PHE 8 H -0.05 0.72 0.33 -0.55 8.34 8.79 1oqaA8 PHE 8 HA 0.09 0.16 0.65 -0.75 4.62 4.75 1oqaA8 PHE 8 HB2 0.06 -0.11 -0.32 -0.04 3.15 2.74 1oqaA8 PHE 8 HB3 0.12 -0.01 -0.31 -0.04 3.06 2.82 1oqaA8 PHE 8 HD2 0.09 0.04 -0.12 -0.04 7.28 7.24 1oqaA8 PHE 8 HE2 -0.23 -0.03 -0.08 -0.04 7.38 7.00 1oqaA8 PHE 8 HZ -1.34 -0.03 -0.13 -0.04 7.32 5.78 1oqaA8 ARG 9 H 0.15 0.03 0.07 -0.55 8.46 8.15 1oqaA8 ARG 9 HA 0.09 -0.03 0.35 -0.75 4.34 3.99 1oqaA8 ARG 9 HB2 0.05 0.12 -0.13 -0.04 1.90 1.90 1oqaA8 ARG 9 HB3 0.07 0.12 -0.14 -0.04 1.80 1.80 1oqaA8 ARG 9 HG2 0.05 -0.02 -0.06 -0.04 1.67 1.60 1oqaA8 ARG 9 HG3 0.04 -0.04 -0.03 -0.04 1.67 1.60 1oqaA8 ARG 9 HD2 0.02 0.13 -0.02 -0.04 3.22 3.31 1oqaA8 ARG 9 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 1oqaA8 GLY 10 H 0.11 0.23 0.01 -0.55 8.43 8.23 1oqaA8 GLY 10 HA2 0.08 -0.06 0.40 -0.51 4.01 3.92 1oqaA8 GLY 10 HA3 0.08 0.25 0.53 -0.51 4.01 4.35 1oqaA8 LEU 11 H 0.11 0.17 -0.02 -0.55 8.37 8.09 1oqaA8 LEU 11 HA 0.08 -0.06 0.76 -0.75 4.35 4.39 1oqaA8 LEU 11 HB2 0.14 0.17 -0.58 -0.04 1.64 1.34 1oqaA8 LEU 11 HB3 -0.04 -0.17 -0.09 -0.04 1.64 1.30 1oqaA8 LEU 11 HG 0.06 0.03 0.04 -0.04 1.64 1.73 1oqaA8 LEU 11 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 1oqaA8 LEU 11 HD23 -0.09 0.01 -0.34 -0.04 0.89 0.43 1oqaA8 GLU 12 H 0.07 0.47 0.04 -0.55 8.60 8.64 1oqaA8 GLU 12 HA 0.11 0.17 0.91 -0.75 4.29 4.73 1oqaA8 GLU 12 HB2 0.15 0.04 -0.12 -0.04 2.09 2.11 1oqaA8 GLU 12 HB3 0.35 -0.06 -0.08 -0.04 1.99 2.16 1oqaA8 GLU 12 HG2 0.12 -0.01 -0.14 -0.04 2.34 2.27 1oqaA8 GLU 12 HG3 0.10 -0.03 -0.13 -0.04 2.34 2.24 1oqaA8 ILE 13 H 0.13 0.53 0.28 -0.55 8.25 8.64 1oqaA8 ILE 13 HA 0.17 0.33 0.99 -0.75 4.18 4.91 1oqaA8 ILE 13 HB 0.15 -0.06 -0.04 -0.04 1.89 1.90 1oqaA8 ILE 13 HG12 -0.02 0.00 -0.23 -0.04 1.49 1.20 1oqaA8 ILE 13 HG13 -0.01 0.08 -0.94 -0.04 1.21 0.31 1oqaA8 ILE 13 HG23 0.18 -0.02 -0.32 -0.04 0.93 0.73 1oqaA8 ILE 13 HD13 -0.07 -0.01 -0.20 -0.04 0.88 0.56 1oqaA8 CYS 14 H 0.23 0.76 0.35 -0.55 8.50 9.29 1oqaA8 CYS 14 HA 0.11 0.16 1.00 -0.75 4.58 5.09 1oqaA8 CYS 14 HB2 0.02 0.05 -0.14 -0.04 2.97 2.86 1oqaA8 CYS 14 HB3 -0.11 -0.02 -0.16 -0.04 2.97 2.63 1oqaA8 CYS 15 H 0.17 0.24 0.15 -0.55 8.50 8.50 1oqaA8 CYS 15 HA 0.34 0.11 0.95 -0.75 4.58 5.22 1oqaA8 CYS 15 HB2 0.69 0.12 -0.09 -0.04 2.97 3.64 1oqaA8 CYS 15 HB3 0.36 -0.05 -0.06 -0.04 2.97 3.18 1oqaA8 TYR 16 H 0.34 0.45 0.20 -0.55 8.29 8.73 1oqaA8 TYR 16 HA 0.18 0.07 0.80 -0.75 4.56 4.85 1oqaA8 TYR 16 HB2 0.11 0.02 0.13 -0.04 3.06 3.28 1oqaA8 TYR 16 HB3 0.23 -0.03 0.22 -0.04 2.98 3.36 1oqaA8 TYR 16 HD2 0.17 -0.03 -0.06 -0.04 7.15 7.18 1oqaA8 TYR 16 HE2 0.10 -0.03 -0.02 -0.04 6.85 6.87 1oqaA8 GLY 17 H -0.04 0.15 0.15 -0.55 8.43 8.15 1oqaA8 GLY 17 HA2 -0.24 0.00 0.34 -0.51 4.01 3.60 1oqaA8 GLY 17 HA3 -0.18 0.10 0.49 -0.51 4.01 3.91 1oqaA8 PRO 18 HA 0.16 0.01 0.30 -0.51 4.44 4.40 1oqaA8 PRO 18 HB2 -0.00 -0.13 -0.06 -0.04 2.28 2.04 1oqaA8 PRO 18 HB3 -0.04 0.07 0.02 -0.04 2.02 2.02 1oqaA8 PRO 18 HG2 -0.27 0.00 -0.30 -0.04 2.03 1.43 1oqaA8 PRO 18 HG3 -0.25 0.13 -0.05 -0.04 2.03 1.82 1oqaA8 PRO 18 HD2 -0.98 0.13 0.16 -0.04 3.68 2.96 1oqaA8 PRO 18 HD3 -0.40 0.12 0.13 -0.04 3.65 3.47 1oqaA8 PHE 19 H 0.24 -0.02 -0.01 -0.55 8.34 8.00 1oqaA8 PHE 19 HA 0.10 0.26 0.84 -0.75 4.62 5.06 1oqaA8 PHE 19 HB2 0.05 -0.17 0.05 -0.04 3.15 3.04 1oqaA8 PHE 19 HB3 0.06 0.03 -0.01 -0.04 3.06 3.10 1oqaA8 PHE 19 HD2 0.08 -0.16 -0.24 -0.04 7.28 6.92 1oqaA8 PHE 19 HE2 0.13 0.03 -0.13 -0.04 7.38 7.37 1oqaA8 PHE 19 HZ 0.16 -0.05 -0.18 -0.04 7.32 7.21 1oqaA8 THR 20 H 0.19 -0.07 0.06 -0.55 8.28 7.92 1oqaA8 THR 20 HA 0.06 0.20 0.73 -0.75 4.39 4.63 1oqaA8 THR 20 HB 0.04 0.09 0.01 -0.04 4.32 4.42 1oqaA8 THR 20 HG23 0.06 0.07 0.02 -0.04 1.22 1.32 1oqaA8 ASN 21 H 0.06 -0.01 0.15 -0.55 8.53 8.19 1oqaA8 ASN 21 HA 0.02 0.32 0.96 -0.75 4.76 5.31 1oqaA8 ASN 21 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 1oqaA8 ASN 21 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 1oqaA8 ASN 21 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.93 1oqaA8 ASN 21 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.74 1oqaA8 MET 22 H 0.03 0.07 0.10 -0.55 8.47 8.13 1oqaA8 MET 22 HA 0.04 0.10 0.49 -0.75 4.52 4.39 1oqaA8 MET 22 HB2 0.00 0.26 -0.10 -0.04 2.15 2.27 1oqaA8 MET 22 HB3 -0.00 0.01 0.07 -0.04 2.03 2.07 1oqaA8 MET 22 HG2 -0.01 0.03 0.12 -0.04 2.63 2.73 1oqaA8 MET 22 HG3 0.01 -0.19 0.13 -0.04 2.56 2.47 1oqaA8 MET 22 HE3 -0.00 0.03 0.10 -0.04 2.10 2.19 1oqaA8 PRO 23 HA -0.01 0.18 0.58 -0.51 4.44 4.68 1oqaA8 PRO 23 HB2 -0.20 0.07 0.11 -0.04 2.28 2.22 1oqaA8 PRO 23 HB3 -0.05 0.10 0.10 -0.04 2.02 2.13 1oqaA8 PRO 23 HG2 -0.16 0.16 -0.10 -0.04 2.03 1.89 1oqaA8 PRO 23 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1oqaA8 PRO 23 HD2 0.16 0.16 0.06 -0.04 3.68 4.01 1oqaA8 PRO 23 HD3 0.07 -0.16 0.19 -0.04 3.65 3.71 1oqaA8 THR 24 H 0.05 0.13 -0.59 -0.55 8.28 7.33 1oqaA8 THR 24 HA 0.11 0.13 0.33 -0.75 4.39 4.21 1oqaA8 THR 24 HB 0.05 0.08 -0.06 -0.04 4.32 4.36 1oqaA8 THR 24 HG23 0.11 0.04 -0.04 -0.04 1.22 1.29 1oqaA8 ASP 25 H 0.03 0.17 -0.16 -0.55 8.40 7.89 1oqaA8 ASP 25 HA 0.08 0.19 0.62 -0.75 4.63 4.76 1oqaA8 ASP 25 HB2 -0.00 0.02 0.06 -0.04 2.71 2.75 1oqaA8 ASP 25 HB3 0.02 0.07 0.02 -0.04 2.70 2.76 1oqaA8 GLN 26 H 0.05 -0.03 -0.30 -0.55 8.47 7.64 1oqaA8 GLN 26 HA 0.31 0.15 0.46 -0.75 4.36 4.53 1oqaA8 GLN 26 HB2 0.03 -0.05 0.15 -0.04 2.15 2.24 1oqaA8 GLN 26 HB3 0.07 0.03 0.03 -0.04 2.02 2.12 1oqaA8 GLN 26 HG2 0.39 0.03 0.08 -0.04 2.40 2.87 1oqaA8 GLN 26 HG3 -0.05 0.03 0.03 -0.04 2.39 2.36 1oqaA8 GLN 26 HE21 0.03 0.04 -0.00 -0.04 6.97 7.00 1oqaA8 GLN 26 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 1oqaA8 LEU 27 H 0.04 0.65 -0.19 -0.55 8.37 8.33 1oqaA8 LEU 27 HA -0.00 0.07 0.48 -0.75 4.35 4.15 1oqaA8 LEU 27 HB2 -0.15 0.24 0.12 -0.04 1.64 1.80 1oqaA8 LEU 27 HB3 0.01 0.05 -0.06 -0.04 1.64 1.59 1oqaA8 LEU 27 HG -0.49 0.00 -0.06 -0.04 1.64 1.05 1oqaA8 LEU 27 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 1oqaA8 LEU 27 HD23 -0.34 -0.03 -0.05 -0.04 0.89 0.43 1oqaA8 GLU 28 H 0.10 0.35 -0.13 -0.55 8.60 8.38 1oqaA8 GLU 28 HA 0.11 0.08 0.37 -0.75 4.29 4.09 1oqaA8 GLU 28 HB2 0.11 -0.02 0.09 -0.04 2.09 2.22 1oqaA8 GLU 28 HB3 0.10 0.04 0.16 -0.04 1.99 2.25 1oqaA8 GLU 28 HG2 0.10 0.23 0.26 -0.04 2.34 2.88 1oqaA8 GLU 28 HG3 0.15 0.12 0.10 -0.04 2.34 2.67 1oqaA8 TRP 29 H 0.28 0.22 -0.61 -0.55 7.97 7.32 1oqaA8 TRP 29 HA 0.02 0.07 0.46 -0.75 4.62 4.43 1oqaA8 TRP 29 HB2 0.00 -0.01 0.09 -0.04 3.23 3.27 1oqaA8 TRP 29 HB3 -0.01 0.01 0.23 -0.04 3.23 3.42 1oqaA8 TRP 29 HD1 0.01 -0.00 -0.01 -0.04 7.22 7.17 1oqaA8 TRP 29 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.13 1oqaA8 TRP 29 HE3 -0.04 0.13 0.17 -0.04 7.59 7.81 1oqaA8 TRP 29 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.36 1oqaA8 TRP 29 HZ3 -0.05 -0.05 0.01 -0.04 7.13 7.00 1oqaA8 TRP 29 HH2 -0.05 0.01 -0.01 -0.04 7.19 7.09 1oqaA8 MET 30 H 0.03 0.47 -0.16 -0.55 8.47 8.27 1oqaA8 MET 30 HA -1.16 0.05 0.37 -0.75 4.52 3.03 1oqaA8 MET 30 HB2 -0.13 0.12 0.26 -0.04 2.15 2.36 1oqaA8 MET 30 HB3 -0.27 0.00 -0.04 -0.04 2.03 1.69 1oqaA8 MET 30 HG2 -0.68 0.02 0.05 -0.04 2.63 1.97 1oqaA8 MET 30 HG3 -0.38 0.02 0.08 -0.04 2.56 2.23 1oqaA8 MET 30 HE3 0.06 0.01 -0.11 -0.04 2.10 2.02 1oqaA8 VAL 31 H -0.03 0.55 -0.23 -0.55 8.24 7.98 1oqaA8 VAL 31 HA 0.27 0.04 0.37 -0.75 4.13 4.05 1oqaA8 VAL 31 HB 0.21 -0.04 -0.10 -0.04 2.12 2.16 1oqaA8 VAL 31 HG13 0.21 -0.02 -0.08 -0.04 0.97 1.04 1oqaA8 VAL 31 HG23 0.11 0.03 -0.05 -0.04 0.95 1.00 1oqaA8 GLN 32 H 0.02 0.43 -0.36 -0.55 8.47 8.02 1oqaA8 GLN 32 HA 0.09 0.36 0.33 -0.75 4.36 4.38 1oqaA8 GLN 32 HB2 0.07 0.14 0.32 -0.04 2.15 2.64 1oqaA8 GLN 32 HB3 0.07 -0.05 0.01 -0.04 2.02 2.01 1oqaA8 GLN 32 HG2 0.09 0.11 0.15 -0.04 2.40 2.70 1oqaA8 GLN 32 HG3 0.10 -0.03 0.07 -0.04 2.39 2.49 1oqaA8 GLN 32 HE21 0.12 0.00 -0.07 -0.04 6.97 6.98 1oqaA8 GLN 32 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.71 1oqaA8 LEU 33 H -0.25 0.51 -0.40 -0.55 8.37 7.68 1oqaA8 LEU 33 HA -0.07 0.03 0.47 -0.75 4.35 4.02 1oqaA8 LEU 33 HB2 -0.66 0.01 0.09 -0.04 1.64 1.04 1oqaA8 LEU 33 HB3 -0.54 0.18 0.13 -0.04 1.64 1.37 1oqaA8 LEU 33 HG -0.13 -0.01 0.03 -0.04 1.64 1.49 1oqaA8 LEU 33 HD13 0.02 -0.02 0.09 -0.04 0.93 0.97 1oqaA8 LEU 33 HD23 -0.36 -0.02 0.01 -0.04 0.89 0.48 1oqaA8 CYS 34 H -0.09 0.41 -0.43 -0.55 8.50 7.84 1oqaA8 CYS 34 HA 0.01 0.11 0.77 -0.75 4.58 4.71 1oqaA8 CYS 34 HB2 -0.34 0.15 0.19 -0.04 2.97 2.93 1oqaA8 CYS 34 HB3 -1.45 -0.16 0.10 -0.04 2.97 1.41 1oqaA8 GLY 35 H 0.07 0.48 -0.33 -0.55 8.43 8.09 1oqaA8 GLY 35 HA2 0.08 0.12 0.36 -0.51 4.01 4.06 1oqaA8 GLY 35 HA3 0.12 -0.16 0.96 -0.51 4.01 4.41 1oqaA8 ALA 36 H 0.42 0.25 -0.12 -0.55 8.40 8.40 1oqaA8 ALA 36 HA 0.17 -0.07 0.52 -0.75 4.34 4.20 1oqaA8 ALA 36 HB3 0.13 -0.03 -0.06 -0.04 1.41 1.41 1oqaA8 SER 37 H 0.10 0.78 0.39 -0.55 8.46 9.19 1oqaA8 SER 37 HA 0.09 0.17 0.94 -0.75 4.49 4.93 1oqaA8 SER 37 HB2 0.08 -0.04 -0.08 -0.04 3.95 3.88 1oqaA8 SER 37 HB3 0.08 -0.01 -0.13 -0.04 3.93 3.83 1oqaA8 VAL 38 H 0.08 0.16 0.14 -0.55 8.24 8.06 1oqaA8 VAL 38 HA 0.09 0.15 0.62 -0.75 4.13 4.24 1oqaA8 VAL 38 HB 0.09 0.02 0.13 -0.04 2.12 2.32 1oqaA8 VAL 38 HG13 0.06 -0.01 0.06 -0.04 0.97 1.03 1oqaA8 VAL 38 HG23 0.07 0.00 -0.03 -0.04 0.95 0.95 1oqaA8 VAL 39 H 0.05 0.34 0.22 -0.55 8.24 8.31 1oqaA8 VAL 39 HA -0.02 0.14 0.67 -0.75 4.13 4.17 1oqaA8 VAL 39 HB -0.18 -0.05 -0.17 -0.04 2.12 1.69 1oqaA8 VAL 39 HG13 -0.34 0.01 -0.08 -0.04 0.97 0.52 1oqaA8 VAL 39 HG23 0.11 0.08 -0.28 -0.04 0.95 0.81 1oqaA8 LYS 40 H -0.06 0.16 0.13 -0.55 8.42 8.09 1oqaA8 LYS 40 HA -0.01 0.12 0.50 -0.75 4.32 4.17 1oqaA8 LYS 40 HB2 -0.04 -0.05 0.12 -0.04 1.87 1.85 1oqaA8 LYS 40 HB3 -0.02 0.01 0.02 -0.04 1.79 1.75 1oqaA8 LYS 40 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1oqaA8 LYS 40 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 1oqaA8 LYS 40 HD2 -0.00 0.09 0.04 -0.04 1.69 1.78 1oqaA8 LYS 40 HD3 -0.02 -0.04 0.10 -0.04 1.68 1.67 1oqaA8 LYS 40 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 1oqaA8 LYS 40 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1oqaA8 GLU 41 H -0.14 0.12 0.01 -0.55 8.60 8.05 1oqaA8 GLU 41 HA -0.05 0.22 0.45 -0.75 4.29 4.16 1oqaA8 GLU 41 HB2 -0.05 -0.01 -0.16 -0.04 2.09 1.83 1oqaA8 GLU 41 HB3 -0.02 -0.17 0.12 -0.04 1.99 1.87 1oqaA8 GLU 41 HG2 -0.02 0.32 0.26 -0.04 2.34 2.86 1oqaA8 GLU 41 HG3 -0.02 0.01 -0.09 -0.04 2.34 2.20 1oqaA8 LEU 42 H 0.01 0.21 0.11 -0.55 8.37 8.14 1oqaA8 LEU 42 HA -0.29 0.13 0.40 -0.75 4.35 3.84 1oqaA8 LEU 42 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 1oqaA8 LEU 42 HB3 0.09 -0.05 0.08 -0.04 1.64 1.71 1oqaA8 LEU 42 HG 0.22 -0.06 0.07 -0.04 1.64 1.84 1oqaA8 LEU 42 HD13 -0.02 0.06 -0.13 -0.04 0.93 0.81 1oqaA8 LEU 42 HD23 0.09 -0.00 -0.07 -0.04 0.89 0.87 1oqaA8 SER 43 H -0.02 0.08 -0.04 -0.55 8.46 7.93 1oqaA8 SER 43 HA 0.04 0.18 0.40 -0.75 4.49 4.36 1oqaA8 SER 43 HB2 -0.00 -0.08 0.03 -0.04 3.95 3.85 1oqaA8 SER 43 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 1oqaA8 SER 44 H -0.14 -0.07 -0.81 -0.55 8.46 6.89 1oqaA8 SER 44 HA -0.04 0.08 0.26 -0.75 4.49 4.05 1oqaA8 SER 44 HB2 -0.24 0.24 0.06 -0.04 3.95 3.97 1oqaA8 SER 44 HB3 -0.08 0.01 0.07 -0.04 3.93 3.90 1oqaA8 PHE 45 H -0.22 0.28 -0.56 -0.55 8.34 7.28 1oqaA8 PHE 45 HA -0.01 -0.09 0.29 -0.75 4.62 4.06 1oqaA8 PHE 45 HB2 -0.02 0.09 0.10 -0.04 3.15 3.27 1oqaA8 PHE 45 HB3 -0.04 0.01 -0.07 -0.04 3.06 2.93 1oqaA8 PHE 45 HD2 -0.02 0.03 -0.00 -0.04 7.28 7.24 1oqaA8 PHE 45 HE2 -0.02 -0.08 -0.14 -0.04 7.38 7.09 1oqaA8 PHE 45 HZ -0.02 0.18 -0.17 -0.04 7.32 7.27 1oqaA8 THR 46 H 0.14 0.07 0.20 -0.55 8.28 8.14 1oqaA8 THR 46 HA 0.06 0.16 0.88 -0.75 4.39 4.73 1oqaA8 THR 46 HB 0.04 -0.01 -0.11 -0.04 4.32 4.20 1oqaA8 THR 46 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1oqaA8 LEU 47 H 0.03 0.17 0.12 -0.55 8.37 8.14 1oqaA8 LEU 47 HA 0.00 0.10 0.58 -0.75 4.35 4.27 1oqaA8 LEU 47 HB2 -0.00 0.01 0.12 -0.04 1.64 1.73 1oqaA8 LEU 47 HB3 0.00 -0.02 0.19 -0.04 1.64 1.77 1oqaA8 LEU 47 HG -0.00 0.12 -0.06 -0.04 1.64 1.65 1oqaA8 LEU 47 HD13 -0.05 0.00 0.02 -0.04 0.93 0.86 1oqaA8 LEU 47 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1oqaA8 GLY 48 H 0.02 0.21 0.12 -0.55 8.43 8.23 1oqaA8 GLY 48 HA2 0.02 0.22 0.86 -0.51 4.01 4.60 1oqaA8 GLY 48 HA3 0.03 -0.08 0.32 -0.51 4.01 3.76 1oqaA8 THR 49 H 0.03 0.02 0.12 -0.55 8.28 7.90 1oqaA8 THR 49 HA 0.02 0.26 0.96 -0.75 4.39 4.88 1oqaA8 THR 49 HB 0.02 0.04 0.03 -0.04 4.32 4.37 1oqaA8 THR 49 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1oqaA8 GLY 50 H 0.04 -0.02 0.06 -0.55 8.43 7.96 1oqaA8 GLY 50 HA2 0.05 0.27 0.92 -0.51 4.01 4.74 1oqaA8 GLY 50 HA3 0.04 0.04 0.39 -0.51 4.01 3.97 1oqaA8 VAL 51 H 0.07 0.21 -0.25 -0.55 8.24 7.72 1oqaA8 VAL 51 HA 0.08 0.24 0.14 -0.75 4.13 3.84 1oqaA8 VAL 51 HB 0.07 -0.01 -0.13 -0.04 2.12 2.00 1oqaA8 VAL 51 HG13 0.06 -0.03 -0.08 -0.04 0.97 0.89 1oqaA8 VAL 51 HG23 0.05 -0.06 -0.10 -0.04 0.95 0.80 1oqaA8 HIS 52 H 0.13 0.40 0.18 -0.55 8.41 8.57 1oqaA8 HIS 52 HA -0.07 0.20 0.81 -0.75 4.63 4.81 1oqaA8 HIS 52 HB2 -0.02 0.08 0.14 -0.04 3.26 3.43 1oqaA8 HIS 52 HB3 -0.08 -0.02 0.00 -0.04 3.20 3.06 1oqaA8 HIS 52 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.85 1oqaA8 HIS 52 HE1 -0.08 -0.06 0.02 -0.04 7.75 7.59 1oqaA8 PRO 53 HA -0.25 0.08 0.59 -0.51 4.44 4.35 1oqaA8 PRO 53 HB2 -1.56 0.00 -0.03 -0.04 2.28 0.65 1oqaA8 PRO 53 HB3 -0.76 -0.02 0.05 -0.04 2.02 1.24 1oqaA8 PRO 53 HG2 -0.55 0.02 0.18 -0.04 2.03 1.63 1oqaA8 PRO 53 HG3 -0.42 0.06 0.08 -0.04 2.03 1.71 1oqaA8 PRO 53 HD2 -0.85 0.06 0.27 -0.04 3.68 3.12 1oqaA8 PRO 53 HD3 -0.32 0.24 0.27 -0.04 3.65 3.80 1oqaA8 ILE 54 H -0.03 0.42 0.39 -0.55 8.25 8.49 1oqaA8 ILE 54 HA -0.24 0.14 0.83 -0.75 4.18 4.15 1oqaA8 ILE 54 HB -0.16 -0.12 -0.01 -0.04 1.89 1.56 1oqaA8 ILE 54 HG12 -0.14 0.13 -0.70 -0.04 1.49 0.73 1oqaA8 ILE 54 HG13 -0.32 -0.07 -0.22 -0.04 1.21 0.55 1oqaA8 ILE 54 HG23 -0.56 0.00 -0.02 -0.04 0.93 0.31 1oqaA8 ILE 54 HD13 -0.19 -0.01 -0.07 -0.04 0.88 0.58 1oqaA8 VAL 55 H -0.11 0.76 0.26 -0.55 8.24 8.61 1oqaA8 VAL 55 HA 0.17 0.23 1.07 -0.75 4.13 4.85 1oqaA8 VAL 55 HB -0.00 0.00 -0.28 -0.04 2.12 1.80 1oqaA8 VAL 55 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 1oqaA8 VAL 55 HG23 0.22 -0.02 -0.45 -0.04 0.95 0.66 1oqaA8 VAL 56 H 0.20 0.65 0.43 -0.55 8.24 8.97 1oqaA8 VAL 56 HA 0.16 0.39 1.14 -0.75 4.13 5.06 1oqaA8 VAL 56 HB 0.49 -0.07 -0.01 -0.04 2.12 2.49 1oqaA8 VAL 56 HG13 0.29 -0.03 -0.11 -0.04 0.97 1.08 1oqaA8 VAL 56 HG23 0.27 0.01 -0.19 -0.04 0.95 1.00 1oqaA8 VAL 57 H 0.24 0.35 0.12 -0.55 8.24 8.41 1oqaA8 VAL 57 HA 0.08 0.27 0.66 -0.75 4.13 4.39 1oqaA8 VAL 57 HB 0.29 -0.12 0.12 -0.04 2.12 2.37 1oqaA8 VAL 57 HG13 0.14 0.04 -0.18 -0.04 0.97 0.92 1oqaA8 VAL 57 HG23 0.12 -0.01 -0.28 -0.04 0.95 0.74 1oqaA8 GLN 58 H -0.09 0.20 0.05 -0.55 8.47 8.08 1oqaA8 GLN 58 HA 0.02 0.07 0.45 -0.75 4.36 4.14 1oqaA8 GLN 58 HB2 0.14 0.09 -0.30 -0.04 2.15 2.04 1oqaA8 GLN 58 HB3 0.02 -0.05 0.25 -0.04 2.02 2.20 1oqaA8 GLN 58 HG2 0.11 0.05 0.15 -0.04 2.40 2.67 1oqaA8 GLN 58 HG3 0.29 -0.12 0.21 -0.04 2.39 2.73 1oqaA8 GLN 58 HE21 0.08 0.03 -0.03 -0.04 6.97 7.00 1oqaA8 GLN 58 HE22 0.06 0.05 -0.12 -0.04 7.69 7.64 1oqaA8 PRO 59 HA -0.43 0.05 0.42 -0.51 4.44 3.97 1oqaA8 PRO 59 HB2 -0.13 0.07 0.22 -0.04 2.28 2.39 1oqaA8 PRO 59 HB3 -0.35 0.03 0.12 -0.04 2.02 1.78 1oqaA8 PRO 59 HG2 -0.05 0.05 0.09 -0.04 2.03 2.08 1oqaA8 PRO 59 HG3 -0.06 0.09 0.07 -0.04 2.03 2.10 1oqaA8 PRO 59 HD2 -0.03 0.10 0.15 -0.04 3.68 3.86 1oqaA8 PRO 59 HD3 -0.10 0.10 0.14 -0.04 3.65 3.75 1oqaA8 ASP 60 H -0.04 0.51 0.32 -0.55 8.40 8.64 1oqaA8 ASP 60 HA -0.00 0.21 0.94 -0.75 4.63 5.03 1oqaA8 ASP 60 HB2 0.03 -0.07 -0.05 -0.04 2.71 2.57 1oqaA8 ASP 60 HB3 0.04 0.19 0.25 -0.04 2.70 3.15 1oqaA8 ALA 61 H 0.04 0.46 0.22 -0.55 8.40 8.57 1oqaA8 ALA 61 HA 0.02 0.18 0.59 -0.75 4.34 4.37 1oqaA8 ALA 61 HB3 0.02 -0.02 -0.23 -0.04 1.41 1.14 1oqaA8 TRP 62 H 0.11 0.01 -0.11 -0.55 7.97 7.44 1oqaA8 TRP 62 HA -0.07 0.04 0.31 -0.75 4.62 4.14 1oqaA8 TRP 62 HB2 -0.33 -0.01 0.11 -0.04 3.23 2.96 1oqaA8 TRP 62 HB3 -0.27 0.04 -0.09 -0.04 3.23 2.86 1oqaA8 TRP 62 HD1 -0.20 0.13 0.03 -0.04 7.22 7.15 1oqaA8 TRP 62 HE1 0.22 0.36 -0.23 -0.04 10.20 10.51 1oqaA8 TRP 62 HE3 0.06 0.32 -0.06 -0.04 7.59 7.87 1oqaA8 TRP 62 HZ2 0.14 -0.01 -0.09 -0.04 7.44 7.44 1oqaA8 TRP 62 HZ3 0.13 -0.27 0.03 -0.04 7.13 6.97 1oqaA8 TRP 62 HH2 0.14 0.02 -0.03 -0.04 7.19 7.29 1oqaA8 THR 63 H 0.12 0.01 -0.54 -0.55 8.28 7.33 1oqaA8 THR 63 HA 0.08 0.02 0.22 -0.75 4.39 3.95 1oqaA8 THR 63 HB 0.06 0.16 -0.06 -0.04 4.32 4.44 1oqaA8 THR 63 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 1oqaA8 GLU 64 H 0.08 0.17 0.04 -0.55 8.60 8.35 1oqaA8 GLU 64 HA 0.17 -0.01 0.63 -0.75 4.29 4.32 1oqaA8 GLU 64 HB2 0.06 0.02 0.17 -0.04 2.09 2.30 1oqaA8 GLU 64 HB3 0.07 0.07 0.04 -0.04 1.99 2.13 1oqaA8 GLU 64 HG2 0.05 -0.03 -0.10 -0.04 2.34 2.22 1oqaA8 GLU 64 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 1oqaA8 ASP 65 H 0.29 0.14 0.08 -0.55 8.40 8.37 1oqaA8 ASP 65 HA 0.09 0.25 0.91 -0.75 4.63 5.12 1oqaA8 ASP 65 HB2 0.12 0.12 -0.03 -0.04 2.71 2.89 1oqaA8 ASP 65 HB3 0.15 -0.06 0.09 -0.04 2.70 2.83 1oqaA8 ASN 66 H 0.34 0.05 0.16 -0.55 8.53 8.53 1oqaA8 ASN 66 HA 0.11 0.24 0.83 -0.75 4.76 5.20 1oqaA8 ASN 66 HB2 0.17 0.00 0.03 -0.04 2.88 3.04 1oqaA8 ASN 66 HB3 0.31 0.00 0.07 -0.04 2.79 3.13 1oqaA8 ASN 66 HD21 0.08 0.02 0.08 -0.04 7.03 7.18 1oqaA8 ASN 66 HD22 0.07 -0.00 0.04 -0.04 7.74 7.80 1oqaA8 GLY 67 H 0.25 -0.10 -0.00 -0.55 8.43 8.04 1oqaA8 GLY 67 HA2 0.09 -0.04 0.30 -0.51 4.01 3.85 1oqaA8 GLY 67 HA3 0.06 0.32 0.84 -0.51 4.01 4.72 1oqaA8 PHE 68 H 0.09 0.19 0.09 -0.55 8.34 8.16 1oqaA8 PHE 68 HA -0.45 0.24 0.75 -0.75 4.62 4.41 1oqaA8 PHE 68 HB2 -0.36 0.02 0.01 -0.04 3.15 2.78 1oqaA8 PHE 68 HB3 -0.21 0.05 0.02 -0.04 3.06 2.88 1oqaA8 PHE 68 HD2 -1.21 0.04 0.01 -0.04 7.28 6.08 1oqaA8 PHE 68 HE2 -0.91 0.07 0.02 -0.04 7.38 6.52 1oqaA8 PHE 68 HZ -0.28 -0.02 0.07 -0.04 7.32 7.05 1oqaA8 HIS 69 H 0.06 0.09 -0.29 -0.55 8.41 7.72 1oqaA8 HIS 69 HA -0.10 0.16 0.67 -0.75 4.63 4.60 1oqaA8 HIS 69 HB2 -0.02 -0.05 0.07 -0.04 3.26 3.22 1oqaA8 HIS 69 HB3 -0.04 0.06 0.16 -0.04 3.20 3.33 1oqaA8 HIS 69 HD2 -0.04 0.02 0.08 -0.04 6.97 6.97 1oqaA8 HIS 69 HE1 -0.02 0.04 0.01 -0.04 7.75 7.73 1oqaA8 ALA 70 H -0.35 0.26 -0.60 -0.55 8.40 7.15 1oqaA8 ALA 70 HA -0.20 0.08 0.32 -0.75 4.34 3.78 1oqaA8 ALA 70 HB3 -0.10 0.09 -0.09 -0.04 1.41 1.27 1oqaA8 ILE 71 H -0.44 0.18 0.11 -0.55 8.25 7.55 1oqaA8 ILE 71 HA -0.61 0.16 0.54 -0.75 4.18 3.51 1oqaA8 ILE 71 HB -0.41 -0.07 0.20 -0.04 1.89 1.57 1oqaA8 ILE 71 HG12 -0.95 0.11 0.20 -0.04 1.49 0.82 1oqaA8 ILE 71 HG13 -1.26 0.00 0.10 -0.04 1.21 0.02 1oqaA8 ILE 71 HG23 -0.44 0.01 -0.05 -0.04 0.93 0.40 1oqaA8 ILE 71 HD13 -1.82 0.00 0.03 -0.04 0.88 -0.95 1oqaA8 GLY 72 H -0.27 0.12 0.08 -0.55 8.43 7.82 1oqaA8 GLY 72 HA2 -0.17 0.15 0.39 -0.51 4.01 3.88 1oqaA8 GLY 72 HA3 -0.16 0.06 0.29 -0.51 4.01 3.69 1oqaA8 GLN 73 H -0.19 -0.12 -0.59 -0.55 8.47 7.02 1oqaA8 GLN 73 HA -0.10 0.15 0.43 -0.75 4.36 4.09 1oqaA8 GLN 73 HB2 -0.12 -0.08 -0.02 -0.04 2.15 1.89 1oqaA8 GLN 73 HB3 -0.11 0.04 -0.09 -0.04 2.02 1.81 1oqaA8 GLN 73 HG2 -0.06 0.00 -0.03 -0.04 2.40 2.27 1oqaA8 GLN 73 HG3 -0.06 0.06 0.09 -0.04 2.39 2.43 1oqaA8 GLN 73 HE21 -0.05 0.04 0.00 -0.04 6.97 6.92 1oqaA8 GLN 73 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 1oqaA8 MET 74 H -0.19 0.11 -0.48 -0.55 8.47 7.36 1oqaA8 MET 74 HA -0.07 0.11 0.73 -0.75 4.52 4.53 1oqaA8 MET 74 HB2 -0.26 0.15 0.29 -0.04 2.15 2.29 1oqaA8 MET 74 HB3 -0.12 -0.13 0.00 -0.04 2.03 1.74 1oqaA8 MET 74 HG2 -0.06 -0.01 -0.03 -0.04 2.63 2.50 1oqaA8 MET 74 HG3 -0.11 0.14 0.06 -0.04 2.56 2.60 1oqaA8 MET 74 HE3 0.07 -0.02 -0.03 -0.04 2.10 2.09 1oqaA8 CYS 75 H -0.20 0.54 0.13 -0.55 8.50 8.43 1oqaA8 CYS 75 HA -0.01 0.03 0.61 -0.75 4.58 4.46 1oqaA8 CYS 75 HB2 0.05 -0.09 0.05 -0.04 2.97 2.93 1oqaA8 CYS 75 HB3 -0.18 -0.05 0.05 -0.04 2.97 2.74 1oqaA8 GLU 76 H 0.12 0.07 0.03 -0.55 8.60 8.27 1oqaA8 GLU 76 HA -0.05 0.29 0.81 -0.75 4.29 4.58 1oqaA8 GLU 76 HB2 0.02 0.01 -0.05 -0.04 2.09 2.03 1oqaA8 GLU 76 HB3 0.06 0.01 0.09 -0.04 1.99 2.11 1oqaA8 GLU 76 HG2 -0.07 -0.00 0.14 -0.04 2.34 2.37 1oqaA8 GLU 76 HG3 -0.03 0.03 0.03 -0.04 2.34 2.32 1oqaA8 ALA 77 H -0.06 0.14 -0.33 -0.55 8.40 7.61 1oqaA8 ALA 77 HA -0.28 0.25 0.64 -0.75 4.34 4.19 1oqaA8 ALA 77 HB3 -0.44 -0.03 -0.29 -0.04 1.41 0.62 1oqaA8 PRO 78 HA -0.13 0.04 0.44 -0.51 4.44 4.28 1oqaA8 PRO 78 HB2 -0.19 -0.00 -0.04 -0.04 2.28 2.01 1oqaA8 PRO 78 HB3 -0.14 0.04 0.09 -0.04 2.02 1.96 1oqaA8 PRO 78 HG2 -0.25 -0.11 0.26 -0.04 2.03 1.90 1oqaA8 PRO 78 HG3 -0.18 0.08 0.14 -0.04 2.03 2.03 1oqaA8 PRO 78 HD2 -0.31 0.22 0.17 -0.04 3.68 3.72 1oqaA8 PRO 78 HD3 -0.23 0.16 0.18 -0.04 3.65 3.72 1oqaA8 VAL 79 H -0.10 0.14 0.18 -0.55 8.24 7.91 1oqaA8 VAL 79 HA -0.05 0.31 0.69 -0.75 4.13 4.33 1oqaA8 VAL 79 HB -0.08 -0.02 0.09 -0.04 2.12 2.07 1oqaA8 VAL 79 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 1oqaA8 VAL 79 HG23 -0.14 -0.00 -0.10 -0.04 0.95 0.67 1oqaA8 VAL 80 H 0.01 0.68 0.42 -0.55 8.24 8.80 1oqaA8 VAL 80 HA 0.06 0.20 1.01 -0.75 4.13 4.65 1oqaA8 VAL 80 HB 0.15 -0.04 -0.07 -0.04 2.12 2.12 1oqaA8 VAL 80 HG13 -0.15 -0.01 -0.44 -0.04 0.97 0.33 1oqaA8 VAL 80 HG23 -0.21 0.05 -0.01 -0.04 0.95 0.74 1oqaA8 THR 81 H 0.16 0.56 0.35 -0.55 8.28 8.80 1oqaA8 THR 81 HA 0.19 0.24 0.52 -0.75 4.39 4.60 1oqaA8 THR 81 HB 0.12 0.01 0.23 -0.04 4.32 4.64 1oqaA8 THR 81 HG23 0.12 0.03 0.13 -0.04 1.22 1.46 1oqaA8 ARG 82 H 0.29 0.39 0.35 -0.55 8.46 8.94 1oqaA8 ARG 82 HA 0.22 0.09 0.42 -0.75 4.34 4.31 1oqaA8 ARG 82 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 1oqaA8 ARG 82 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 1oqaA8 ARG 82 HG2 0.45 0.06 0.11 -0.04 1.67 2.25 1oqaA8 ARG 82 HG3 0.17 -0.10 0.17 -0.04 1.67 1.87 1oqaA8 ARG 82 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1oqaA8 ARG 82 HD3 0.11 0.00 -0.02 -0.04 3.22 3.28 1oqaA8 GLU 83 H 0.02 0.05 -0.58 -0.55 8.60 7.55 1oqaA8 GLU 83 HA -0.16 0.03 0.31 -0.75 4.29 3.71 1oqaA8 GLU 83 HB2 -0.35 0.00 0.02 -0.04 2.09 1.72 1oqaA8 GLU 83 HB3 -1.08 0.08 -0.08 -0.04 1.99 0.87 1oqaA8 GLU 83 HG2 -0.18 0.06 0.02 -0.04 2.34 2.19 1oqaA8 GLU 83 HG3 -0.09 -0.07 0.03 -0.04 2.34 2.17 1oqaA8 TRP 84 H 0.14 0.45 -0.36 -0.55 7.97 7.66 1oqaA8 TRP 84 HA 0.17 0.08 0.31 -0.75 4.62 4.44 1oqaA8 TRP 84 HB2 0.34 0.00 0.01 -0.04 3.23 3.54 1oqaA8 TRP 84 HB3 0.13 -0.01 0.02 -0.04 3.23 3.32 1oqaA8 TRP 84 HD1 0.26 0.19 -0.37 -0.04 7.22 7.26 1oqaA8 TRP 84 HE1 0.14 0.62 -0.18 -0.04 10.20 10.74 1oqaA8 TRP 84 HE3 0.08 -0.08 -0.16 -0.04 7.59 7.39 1oqaA8 TRP 84 HZ2 0.02 0.07 -0.13 -0.04 7.44 7.36 1oqaA8 TRP 84 HZ3 -0.17 -0.04 -0.16 -0.04 7.13 6.71 1oqaA8 TRP 84 HH2 -1.22 0.02 -0.17 -0.04 7.19 5.78 1oqaA8 VAL 85 H 0.38 0.16 -0.12 -0.55 8.24 8.10 1oqaA8 VAL 85 HA -0.28 0.07 0.33 -0.75 4.13 3.50 1oqaA8 VAL 85 HB 0.07 0.03 0.12 -0.04 2.12 2.30 1oqaA8 VAL 85 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1oqaA8 VAL 85 HG23 0.46 0.01 -0.03 -0.04 0.95 1.35 1oqaA8 LEU 86 H -0.05 0.73 -0.17 -0.55 8.37 8.33 1oqaA8 LEU 86 HA -0.13 0.06 0.45 -0.75 4.35 3.97 1oqaA8 LEU 86 HB2 -0.07 0.01 -0.02 -0.04 1.64 1.53 1oqaA8 LEU 86 HB3 -0.10 0.04 0.04 -0.04 1.64 1.58 1oqaA8 LEU 86 HG -0.06 -0.02 -0.02 -0.04 1.64 1.50 1oqaA8 LEU 86 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.77 1oqaA8 LEU 86 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 1oqaA8 ASP 87 H -0.14 0.84 0.09 -0.55 8.40 8.64 1oqaA8 ASP 87 HA -0.09 -0.02 0.39 -0.75 4.63 4.16 1oqaA8 ASP 87 HB2 -0.11 -0.06 0.13 -0.04 2.71 2.63 1oqaA8 ASP 87 HB3 -0.02 0.08 0.10 -0.04 2.70 2.81 1oqaA8 SER 88 H -0.27 0.45 -0.48 -0.55 8.46 7.62 1oqaA8 SER 88 HA -0.24 0.15 0.62 -0.75 4.49 4.26 1oqaA8 SER 88 HB2 -0.60 0.00 0.15 -0.04 3.95 3.45 1oqaA8 SER 88 HB3 -0.58 -0.08 -0.01 -0.04 3.93 3.21 1oqaA8 VAL 89 H -0.33 0.62 0.01 -0.55 8.24 7.99 1oqaA8 VAL 89 HA -0.63 0.03 0.47 -0.75 4.13 3.26 1oqaA8 VAL 89 HB -0.31 0.00 0.13 -0.04 2.12 1.90 1oqaA8 VAL 89 HG13 -0.57 -0.02 0.03 -0.04 0.97 0.37 1oqaA8 VAL 89 HG23 -0.36 -0.01 -0.04 -0.04 0.95 0.49 1oqaA8 ALA 90 H -0.22 0.59 -0.24 -0.55 8.40 7.98 1oqaA8 ALA 90 HA -0.15 0.02 0.44 -0.75 4.34 3.89 1oqaA8 ALA 90 HB3 -0.09 -0.01 0.05 -0.04 1.41 1.31 1oqaA8 LEU 91 H -0.12 0.34 -0.15 -0.55 8.37 7.90 1oqaA8 LEU 91 HA -0.03 0.13 0.71 -0.75 4.35 4.40 1oqaA8 LEU 91 HB2 -0.03 -0.09 0.02 -0.04 1.64 1.51 1oqaA8 LEU 91 HB3 -0.04 0.12 0.04 -0.04 1.64 1.72 1oqaA8 LEU 91 HG -0.00 0.02 0.14 -0.04 1.64 1.75 1oqaA8 LEU 91 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 1oqaA8 LEU 91 HD23 -0.01 -0.00 -0.25 -0.04 0.89 0.59 1oqaA8 TYR 92 H -0.18 0.05 -0.53 -0.55 8.29 7.08 1oqaA8 TYR 92 HA -0.24 0.01 0.40 -0.75 4.56 3.98 1oqaA8 TYR 92 HB2 -0.11 0.01 -0.47 -0.04 3.06 2.44 1oqaA8 TYR 92 HB3 -0.12 -0.03 0.21 -0.04 2.98 3.00 1oqaA8 TYR 92 HD2 -0.19 -0.02 -0.05 -0.04 7.15 6.86 1oqaA8 TYR 92 HE2 -0.17 -0.07 0.05 -0.04 6.85 6.62 1oqaA8 GLN 93 H -0.17 0.33 0.13 -0.55 8.47 8.22 1oqaA8 GLN 93 HA -0.06 0.05 0.40 -0.75 4.36 4.00 1oqaA8 GLN 93 HB2 -0.02 0.36 -0.09 -0.04 2.15 2.35 1oqaA8 GLN 93 HB3 -0.03 -0.08 -0.22 -0.04 2.02 1.64 1oqaA8 GLN 93 HG2 0.01 -0.08 -0.32 -0.04 2.40 1.97 1oqaA8 GLN 93 HG3 -0.00 -0.06 -0.00 -0.04 2.39 2.29 1oqaA8 GLN 93 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.85 1oqaA8 GLN 93 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1oqaA8 CYS 94 H -0.00 0.22 0.06 -0.55 8.50 8.23 1oqaA8 CYS 94 HA 0.16 0.02 0.39 -0.75 4.58 4.40 1oqaA8 CYS 94 HB2 0.20 0.26 0.12 -0.04 2.97 3.51 1oqaA8 CYS 94 HB3 0.14 -0.05 0.20 -0.04 2.97 3.22 1oqaA8 GLN 95 H -0.07 0.49 0.30 -0.55 8.47 8.64 1oqaA8 GLN 95 HA 0.12 0.00 0.27 -0.75 4.36 3.99 1oqaA8 GLN 95 HB2 -0.07 0.06 0.07 -0.04 2.15 2.16 1oqaA8 GLN 95 HB3 0.33 0.03 -0.06 -0.04 2.02 2.29 1oqaA8 GLN 95 HG2 0.13 -0.04 -0.11 -0.04 2.40 2.34 1oqaA8 GLN 95 HG3 0.11 -0.07 -0.01 -0.04 2.39 2.37 1oqaA8 GLN 95 HE21 -0.04 0.01 -0.43 -0.04 6.97 6.47 1oqaA8 GLN 95 HE22 -0.06 -0.01 -0.07 -0.04 7.69 7.51 1oqaA8 GLU 96 H 0.14 0.06 0.11 -0.55 8.60 8.37 1oqaA8 GLU 96 HA 0.15 0.16 0.46 -0.75 4.29 4.31 1oqaA8 GLU 96 HB2 -0.00 -0.11 0.09 -0.04 2.09 2.03 1oqaA8 GLU 96 HB3 0.03 0.11 0.11 -0.04 1.99 2.21 1oqaA8 GLU 96 HG2 -0.06 0.00 0.06 -0.04 2.34 2.29 1oqaA8 GLU 96 HG3 -0.14 -0.23 -0.15 -0.04 2.34 1.77 1oqaA8 LEU 97 H 0.00 0.16 0.18 -0.55 8.37 8.17 1oqaA8 LEU 97 HA -0.06 0.19 0.69 -0.75 4.35 4.41 1oqaA8 LEU 97 HB2 -0.17 0.01 0.10 -0.04 1.64 1.55 1oqaA8 LEU 97 HB3 -0.22 0.03 -0.10 -0.04 1.64 1.30 1oqaA8 LEU 97 HG -1.24 -0.02 -0.11 -0.04 1.64 0.23 1oqaA8 LEU 97 HD13 -0.28 0.06 -0.08 -0.04 0.93 0.59 1oqaA8 LEU 97 HD23 -0.60 0.01 -0.08 -0.04 0.89 0.18 1oqaA8 ASP 98 H -0.06 0.08 0.10 -0.55 8.40 7.97 1oqaA8 ASP 98 HA -0.06 0.16 0.39 -0.75 4.63 4.37 1oqaA8 ASP 98 HB2 -0.05 -0.06 0.10 -0.04 2.71 2.67 1oqaA8 ASP 98 HB3 -0.05 0.08 -0.01 -0.04 2.70 2.68 1oqaA8 THR 99 H -0.18 0.01 -0.72 -0.55 8.28 6.84 1oqaA8 THR 99 HA -0.14 0.15 0.42 -0.75 4.39 4.06 1oqaA8 THR 99 HB -0.25 -0.03 -0.04 -0.04 4.32 3.96 1oqaA8 THR 99 HG23 -1.38 0.00 -0.23 -0.04 1.22 -0.43 1oqaA8 TYR 100 H -0.14 0.36 -0.36 -0.55 8.29 7.60 1oqaA8 TYR 100 HA 0.07 0.20 0.78 -0.75 4.56 4.85 1oqaA8 TYR 100 HB2 0.15 0.06 0.05 -0.04 3.06 3.27 1oqaA8 TYR 100 HB3 0.13 -0.17 0.16 -0.04 2.98 3.06 1oqaA8 TYR 100 HD2 0.25 0.09 -0.12 -0.04 7.15 7.32 1oqaA8 TYR 100 HE2 0.13 0.04 -0.13 -0.04 6.85 6.86 1oqaA8 LEU 101 H 0.01 0.17 -0.25 -0.55 8.37 7.76 1oqaA8 LEU 101 HA 0.01 0.21 0.85 -0.75 4.35 4.66 1oqaA8 LEU 101 HB2 -0.05 -0.04 -0.01 -0.04 1.64 1.50 1oqaA8 LEU 101 HB3 -0.04 0.02 0.22 -0.04 1.64 1.80 1oqaA8 LEU 101 HG -0.08 0.13 -0.18 -0.04 1.64 1.46 1oqaA8 LEU 101 HD13 -0.10 -0.07 -0.20 -0.04 0.93 0.52 1oqaA8 LEU 101 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.80 1oqaA8 ILE 102 H 0.05 0.12 0.20 -0.55 8.25 8.07 1oqaA8 ILE 102 HA 0.04 -0.09 0.37 -0.75 4.18 3.74 1oqaA8 ILE 102 HB -0.03 0.19 0.13 -0.04 1.89 2.14 1oqaA8 ILE 102 HG12 -0.03 -0.10 -0.02 -0.04 1.49 1.30 1oqaA8 ILE 102 HG13 -0.04 0.15 -0.22 -0.04 1.21 1.07 1oqaA8 ILE 102 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.85 1oqaA8 ILE 102 HD13 -0.10 -0.03 0.01 -0.04 0.88 0.71 1oqaA8 PRO 103 HA 0.04 0.12 0.31 -0.51 4.44 4.40 1oqaA8 PRO 103 HB2 0.01 0.03 -0.11 -0.04 2.28 2.17 1oqaA8 PRO 103 HB3 0.06 0.03 0.05 -0.04 2.02 2.12 1oqaA8 PRO 103 HG2 0.02 0.05 -0.10 -0.04 2.03 1.96 1oqaA8 PRO 103 HG3 0.04 -0.01 0.01 -0.04 2.03 2.02 1oqaA8 PRO 103 HD2 0.05 0.05 0.15 -0.04 3.68 3.88 1oqaA8 PRO 103 HD3 0.07 0.05 0.10 -0.04 3.65 3.83 1oqaA8 GLN 104 H 0.00 0.06 0.13 -0.55 8.47 8.12 1oqaA8 GLN 104 HA -0.00 0.23 0.87 -0.75 4.36 4.70 1oqaA8 GLN 104 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 1oqaA8 GLN 104 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1oqaA8 GLN 104 HG2 -0.00 -0.01 0.04 -0.04 2.40 2.38 1oqaA8 GLN 104 HG3 -0.00 0.06 0.02 -0.04 2.39 2.42 1oqaA8 GLN 104 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.89 1oqaA8 GLN 104 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1oqaA8 ILE 105 H -0.06 0.06 0.16 -0.55 8.25 7.86 1oqaA8 ILE 105 HA -0.06 0.24 0.95 -0.75 4.18 4.55 1oqaA8 ILE 105 HB -0.18 -0.03 0.07 -0.04 1.89 1.71 1oqaA8 ILE 105 HG12 -0.03 0.03 -0.05 -0.04 1.49 1.41 1oqaA8 ILE 105 HG13 -0.03 -0.07 -0.61 -0.04 1.21 0.46 1oqaA8 ILE 105 HG23 -0.10 0.06 0.02 -0.04 0.93 0.86 1oqaA8 ILE 105 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.80 1oqaA8 PRO 106 HA -0.06 0.04 0.42 -0.51 4.44 4.33 1oqaA8 PRO 106 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.19 1oqaA8 PRO 106 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 1oqaA8 PRO 106 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 1oqaA8 PRO 106 HG3 -0.02 0.05 0.06 -0.04 2.03 2.09 1oqaA8 PRO 106 HD2 -0.06 0.11 0.24 -0.04 3.68 3.92 1oqaA8 PRO 106 HD3 -0.04 0.19 0.13 -0.04 3.65 3.89 1oqaA8 HIS 107 H 0.06 0.13 0.06 -0.55 8.41 8.11 1oqaA8 HIS 107 HA 0.05 0.20 0.85 -0.75 4.63 4.97 1oqaA8 HIS 107 HB2 0.04 -0.04 0.12 -0.04 3.26 3.34 1oqaA8 HIS 107 HB3 0.05 0.00 0.09 -0.04 3.20 3.30 1oqaA8 HIS 107 HD2 0.05 0.01 0.10 -0.04 6.97 7.08 1oqaA8 HIS 107 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 1oqaA8 SER 108 H 0.13 0.20 0.04 -0.55 8.46 8.29 1oqaA8 SER 108 HA 0.11 0.21 0.92 -0.75 4.49 4.99 1oqaA8 SER 108 HB2 0.07 0.02 -0.02 -0.04 3.95 3.99 1oqaA8 SER 108 HB3 0.07 -0.03 0.12 -0.04 3.93 4.05 1oqaA8 HIS 109 H 0.22 0.09 0.12 -0.55 8.41 8.29 1oqaA8 HIS 109 HA 0.09 0.14 0.50 -0.75 4.63 4.61 1oqaA8 HIS 109 HB2 0.09 0.07 -0.35 -0.04 3.26 3.04 1oqaA8 HIS 109 HB3 0.17 0.00 0.03 -0.04 3.20 3.36 1oqaA8 HIS 109 HD2 0.04 0.05 0.03 -0.04 6.97 7.04 1oqaA8 HIS 109 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 1oqaA8 TYR 110 H 0.22 0.04 0.04 -0.55 8.29 8.04 1oqaA8 TYR 110 HA 0.05 0.31 0.78 -0.75 4.56 4.95 1oqaA8 TYR 110 HB2 0.05 -0.08 0.06 -0.04 3.06 3.05 1oqaA8 TYR 110 HB3 0.03 0.05 0.08 -0.04 2.98 3.09 1oqaA8 TYR 110 HD2 0.06 -0.05 -0.29 -0.04 7.15 6.84 1oqaA8 TYR 110 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83