============================================================================= 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 -6.045 -10.045 -5.198 -99.200 -91.000 TYR 16 0.840 -1.592 6.850 3.283 -99.200 -91.000 PHE 19 1.000 -4.807 4.836 -5.452 -99.200 -91.000 TRP 29 1.040 -16.946 -3.786 -5.740 -99.200 -91.000 TRP6 29 1.020 -16.862 -3.266 -8.039 -99.200 -91.000 PHE 45 1.000 -1.519 -3.931 5.345 -99.200 -91.000 HIS 52 0.900 -0.605 -14.429 1.649 -99.200 -91.000 TRP 62 1.040 -0.822 11.734 -2.513 -99.200 -91.000 TRP6 62 1.020 0.769 11.694 -0.772 -99.200 -91.000 PHE 68 1.000 4.363 7.672 -2.354 -99.200 -91.000 HIS 69 0.900 11.556 10.801 -1.204 -99.200 -91.000 TRP 84 1.040 -0.951 -6.765 -7.574 -99.200 -91.000 TRP6 84 1.020 -2.555 -7.037 -5.866 -99.200 -91.000 TYR 92 0.840 -12.010 -12.319 -11.092 -99.200 -91.000 TYR 100 0.840 1.764 -3.819 -12.361 -99.200 -91.000 HIS 107 0.900 16.902 -4.994 4.160 -99.200 -91.000 HIS 109 0.900 19.314 -9.444 6.160 -99.200 -91.000 TYR 110 0.840 13.189 -15.361 0.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqaA6 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 1oqaA6 GLY 1 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68 1oqaA6 SER 2 H -0.00 0.20 0.05 -0.55 8.46 8.16 1oqaA6 SER 2 HA -0.00 0.16 0.94 -0.75 4.49 4.83 1oqaA6 SER 2 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 1oqaA6 SER 2 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 1oqaA6 GLN 3 H -0.01 0.24 0.07 -0.55 8.47 8.22 1oqaA6 GLN 3 HA -0.01 0.17 1.00 -0.75 4.36 4.76 1oqaA6 GLN 3 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.11 1oqaA6 GLN 3 HB3 -0.02 0.03 -0.03 -0.04 2.02 1.96 1oqaA6 GLN 3 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 1oqaA6 GLN 3 HG3 -0.01 -0.03 -0.18 -0.04 2.39 2.13 1oqaA6 GLN 3 HE21 -0.02 0.03 0.00 -0.04 6.97 6.95 1oqaA6 GLN 3 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1oqaA6 ASP 4 H -0.02 0.24 0.17 -0.55 8.40 8.24 1oqaA6 ASP 4 HA -0.05 0.21 0.77 -0.75 4.63 4.80 1oqaA6 ASP 4 HB2 -0.02 -0.00 -0.05 -0.04 2.71 2.59 1oqaA6 ASP 4 HB3 -0.04 -0.07 0.07 -0.04 2.70 2.62 1oqaA6 ARG 5 H -0.10 0.18 -0.01 -0.55 8.46 7.98 1oqaA6 ARG 5 HA -0.06 0.06 0.52 -0.75 4.34 4.11 1oqaA6 ARG 5 HB2 -0.10 -0.05 -0.35 -0.04 1.90 1.36 1oqaA6 ARG 5 HB3 -0.14 0.02 0.09 -0.04 1.80 1.72 1oqaA6 ARG 5 HG2 -0.05 0.11 0.19 -0.04 1.67 1.88 1oqaA6 ARG 5 HG3 -0.06 -0.04 -0.01 -0.04 1.67 1.52 1oqaA6 ARG 5 HD2 -0.06 -0.01 -0.09 -0.04 3.22 3.02 1oqaA6 ARG 5 HD3 -0.05 0.06 -0.05 -0.04 3.22 3.14 1oqaA6 LYS 6 H -0.04 0.10 0.07 -0.55 8.42 8.00 1oqaA6 LYS 6 HA -0.09 0.12 0.53 -0.75 4.32 4.13 1oqaA6 LYS 6 HB2 0.03 -0.07 0.12 -0.04 1.87 1.92 1oqaA6 LYS 6 HB3 0.02 0.11 -0.43 -0.04 1.79 1.45 1oqaA6 LYS 6 HG2 -0.02 -0.12 0.03 -0.04 1.46 1.31 1oqaA6 LYS 6 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1oqaA6 LYS 6 HD2 0.03 -0.05 -0.29 -0.04 1.69 1.34 1oqaA6 LYS 6 HD3 0.00 0.08 -0.08 -0.04 1.68 1.64 1oqaA6 LYS 6 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 1oqaA6 LYS 6 HE3 0.04 0.03 0.04 -0.04 2.99 3.06 1oqaA6 ILE 7 H -0.13 0.15 0.27 -0.55 8.25 8.00 1oqaA6 ILE 7 HA -0.06 0.14 0.47 -0.75 4.18 3.97 1oqaA6 ILE 7 HB -0.14 -0.20 0.01 -0.04 1.89 1.51 1oqaA6 ILE 7 HG12 -0.16 0.06 0.00 -0.04 1.49 1.35 1oqaA6 ILE 7 HG13 -0.57 0.05 0.19 -0.04 1.21 0.84 1oqaA6 ILE 7 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.62 1oqaA6 ILE 7 HD13 -1.29 -0.03 -0.28 -0.04 0.88 -0.77 1oqaA6 PHE 8 H -0.03 0.72 0.06 -0.55 8.34 8.54 1oqaA6 PHE 8 HA 0.11 0.15 0.64 -0.75 4.62 4.76 1oqaA6 PHE 8 HB2 0.08 -0.10 -0.36 -0.04 3.15 2.74 1oqaA6 PHE 8 HB3 0.15 -0.02 -0.36 -0.04 3.06 2.80 1oqaA6 PHE 8 HD2 0.10 0.02 -0.17 -0.04 7.28 7.20 1oqaA6 PHE 8 HE2 -0.15 -0.05 -0.09 -0.04 7.38 7.06 1oqaA6 PHE 8 HZ -1.14 -0.03 -0.13 -0.04 7.32 5.98 1oqaA6 ARG 9 H 0.18 0.03 -0.01 -0.55 8.46 8.10 1oqaA6 ARG 9 HA 0.10 -0.08 0.37 -0.75 4.34 3.98 1oqaA6 ARG 9 HB2 0.07 0.06 -0.07 -0.04 1.90 1.91 1oqaA6 ARG 9 HB3 0.11 0.17 -0.14 -0.04 1.80 1.90 1oqaA6 ARG 9 HG2 0.07 0.05 -0.12 -0.04 1.67 1.63 1oqaA6 ARG 9 HG3 0.05 -0.08 0.01 -0.04 1.67 1.61 1oqaA6 ARG 9 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 1oqaA6 ARG 9 HD3 0.06 0.03 0.01 -0.04 3.22 3.28 1oqaA6 GLY 10 H 0.12 0.19 0.02 -0.55 8.43 8.21 1oqaA6 GLY 10 HA2 0.06 -0.05 0.31 -0.51 4.01 3.83 1oqaA6 GLY 10 HA3 0.05 0.21 0.49 -0.51 4.01 4.25 1oqaA6 LEU 11 H 0.11 0.25 0.11 -0.55 8.37 8.30 1oqaA6 LEU 11 HA 0.09 0.03 0.80 -0.75 4.35 4.51 1oqaA6 LEU 11 HB2 0.17 -0.04 -0.48 -0.04 1.64 1.24 1oqaA6 LEU 11 HB3 -0.02 -0.13 -0.16 -0.04 1.64 1.30 1oqaA6 LEU 11 HG 0.18 0.09 0.13 -0.04 1.64 2.00 1oqaA6 LEU 11 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.75 1oqaA6 LEU 11 HD23 -0.12 -0.04 -0.09 -0.04 0.89 0.59 1oqaA6 GLU 12 H 0.04 0.76 0.20 -0.55 8.60 9.06 1oqaA6 GLU 12 HA 0.12 0.25 0.96 -0.75 4.29 4.86 1oqaA6 GLU 12 HB2 0.16 0.01 -0.21 -0.04 2.09 2.01 1oqaA6 GLU 12 HB3 0.43 -0.07 -0.00 -0.04 1.99 2.31 1oqaA6 GLU 12 HG2 0.11 0.09 -0.12 -0.04 2.34 2.38 1oqaA6 GLU 12 HG3 0.10 0.04 -0.18 -0.04 2.34 2.26 1oqaA6 ILE 13 H 0.13 0.42 0.17 -0.55 8.25 8.43 1oqaA6 ILE 13 HA 0.15 0.43 1.06 -0.75 4.18 5.08 1oqaA6 ILE 13 HB 0.17 -0.06 -0.04 -0.04 1.89 1.92 1oqaA6 ILE 13 HG12 -0.04 0.05 -0.17 -0.04 1.49 1.28 1oqaA6 ILE 13 HG13 -0.02 -0.05 -0.58 -0.04 1.21 0.53 1oqaA6 ILE 13 HG23 0.16 -0.01 -0.30 -0.04 0.93 0.75 1oqaA6 ILE 13 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.70 1oqaA6 CYS 14 H 0.25 0.55 0.31 -0.55 8.50 9.07 1oqaA6 CYS 14 HA 0.09 0.16 1.01 -0.75 4.58 5.09 1oqaA6 CYS 14 HB2 0.00 0.08 -0.10 -0.04 2.97 2.91 1oqaA6 CYS 14 HB3 -0.05 0.01 -0.10 -0.04 2.97 2.78 1oqaA6 CYS 15 H 0.11 0.24 0.12 -0.55 8.50 8.42 1oqaA6 CYS 15 HA 0.38 0.16 0.90 -0.75 4.58 5.26 1oqaA6 CYS 15 HB2 0.11 0.03 -0.11 -0.04 2.97 2.95 1oqaA6 CYS 15 HB3 0.08 -0.02 -0.08 -0.04 2.97 2.90 1oqaA6 TYR 16 H 0.45 0.63 0.22 -0.55 8.29 9.03 1oqaA6 TYR 16 HA 0.22 0.10 0.78 -0.75 4.56 4.90 1oqaA6 TYR 16 HB2 0.19 0.01 0.08 -0.04 3.06 3.30 1oqaA6 TYR 16 HB3 0.27 -0.05 0.16 -0.04 2.98 3.32 1oqaA6 TYR 16 HD2 0.20 0.01 -0.10 -0.04 7.15 7.22 1oqaA6 TYR 16 HE2 0.05 -0.00 -0.01 -0.04 6.85 6.84 1oqaA6 GLY 17 H 0.37 0.16 0.13 -0.55 8.43 8.55 1oqaA6 GLY 17 HA2 0.34 0.07 0.33 -0.51 4.01 4.24 1oqaA6 GLY 17 HA3 0.64 0.13 0.77 -0.51 4.01 5.03 1oqaA6 PRO 18 HA 0.23 0.06 0.41 -0.51 4.44 4.64 1oqaA6 PRO 18 HB2 0.14 0.12 -0.17 -0.04 2.28 2.33 1oqaA6 PRO 18 HB3 0.10 0.03 0.04 -0.04 2.02 2.15 1oqaA6 PRO 18 HG2 0.21 0.07 -0.18 -0.04 2.03 2.09 1oqaA6 PRO 18 HG3 0.07 0.13 0.05 -0.04 2.03 2.23 1oqaA6 PRO 18 HD2 0.43 0.04 0.09 -0.04 3.68 4.20 1oqaA6 PRO 18 HD3 0.04 0.12 0.15 -0.04 3.65 3.92 1oqaA6 PHE 19 H 0.36 0.12 -0.34 -0.55 8.34 7.93 1oqaA6 PHE 19 HA 0.11 0.12 0.34 -0.75 4.62 4.43 1oqaA6 PHE 19 HB2 0.09 0.08 -0.11 -0.04 3.15 3.17 1oqaA6 PHE 19 HB3 0.07 -0.01 0.01 -0.04 3.06 3.09 1oqaA6 PHE 19 HD2 0.11 -0.02 -0.44 -0.04 7.28 6.89 1oqaA6 PHE 19 HE2 0.15 -0.03 -0.33 -0.04 7.38 7.13 1oqaA6 PHE 19 HZ 0.15 -0.04 -0.32 -0.04 7.32 7.08 1oqaA6 THR 20 H 0.26 0.30 0.34 -0.55 8.28 8.63 1oqaA6 THR 20 HA 0.11 0.19 0.91 -0.75 4.39 4.84 1oqaA6 THR 20 HB 0.07 0.06 0.03 -0.04 4.32 4.44 1oqaA6 THR 20 HG23 0.10 0.03 -0.16 -0.04 1.22 1.14 1oqaA6 ASN 21 H 0.09 -0.04 0.18 -0.55 8.53 8.22 1oqaA6 ASN 21 HA 0.05 0.28 0.97 -0.75 4.76 5.31 1oqaA6 ASN 21 HB2 0.04 -0.03 0.09 -0.04 2.88 2.94 1oqaA6 ASN 21 HB3 0.03 -0.08 0.13 -0.04 2.79 2.84 1oqaA6 ASN 21 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.98 1oqaA6 ASN 21 HD22 0.02 0.03 -0.00 -0.04 7.74 7.74 1oqaA6 MET 22 H 0.04 0.02 0.13 -0.55 8.47 8.11 1oqaA6 MET 22 HA 0.05 0.15 0.53 -0.75 4.52 4.50 1oqaA6 MET 22 HB2 0.02 0.23 -0.14 -0.04 2.15 2.23 1oqaA6 MET 22 HB3 0.01 -0.02 0.12 -0.04 2.03 2.10 1oqaA6 MET 22 HG2 0.02 -0.09 0.15 -0.04 2.63 2.66 1oqaA6 MET 22 HG3 0.01 0.09 0.10 -0.04 2.56 2.73 1oqaA6 MET 22 HE3 -0.01 0.02 0.04 -0.04 2.10 2.11 1oqaA6 PRO 23 HA -0.02 0.13 0.60 -0.51 4.44 4.63 1oqaA6 PRO 23 HB2 -0.16 0.03 0.13 -0.04 2.28 2.23 1oqaA6 PRO 23 HB3 -0.03 0.07 0.11 -0.04 2.02 2.12 1oqaA6 PRO 23 HG2 -0.38 0.11 -0.14 -0.04 2.03 1.58 1oqaA6 PRO 23 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 1oqaA6 PRO 23 HD2 0.07 0.36 0.08 -0.04 3.68 4.15 1oqaA6 PRO 23 HD3 0.06 -0.19 0.25 -0.04 3.65 3.73 1oqaA6 THR 24 H -0.02 0.17 -0.57 -0.55 8.28 7.31 1oqaA6 THR 24 HA -0.08 0.13 0.41 -0.75 4.39 4.10 1oqaA6 THR 24 HB 0.01 0.06 -0.05 -0.04 4.32 4.29 1oqaA6 THR 24 HG23 0.07 0.05 0.03 -0.04 1.22 1.33 1oqaA6 ASP 25 H -0.00 0.19 -0.09 -0.55 8.40 7.94 1oqaA6 ASP 25 HA 0.04 0.20 0.67 -0.75 4.63 4.78 1oqaA6 ASP 25 HB2 -0.00 0.03 0.05 -0.04 2.71 2.76 1oqaA6 ASP 25 HB3 -0.01 0.04 0.04 -0.04 2.70 2.72 1oqaA6 GLN 26 H 0.02 -0.00 -0.24 -0.55 8.47 7.70 1oqaA6 GLN 26 HA 0.16 0.18 0.55 -0.75 4.36 4.50 1oqaA6 GLN 26 HB2 0.01 0.00 0.14 -0.04 2.15 2.27 1oqaA6 GLN 26 HB3 0.06 0.03 0.01 -0.04 2.02 2.08 1oqaA6 GLN 26 HG2 0.17 0.02 0.09 -0.04 2.40 2.64 1oqaA6 GLN 26 HG3 -0.05 0.03 0.03 -0.04 2.39 2.36 1oqaA6 GLN 26 HE21 0.02 -0.06 0.00 -0.04 6.97 6.89 1oqaA6 GLN 26 HE22 0.03 0.02 -0.02 -0.04 7.69 7.69 1oqaA6 LEU 27 H 0.01 0.51 -0.20 -0.55 8.37 8.15 1oqaA6 LEU 27 HA 0.04 0.08 0.51 -0.75 4.35 4.22 1oqaA6 LEU 27 HB2 -0.18 0.03 0.11 -0.04 1.64 1.56 1oqaA6 LEU 27 HB3 -0.10 0.05 0.10 -0.04 1.64 1.65 1oqaA6 LEU 27 HG 0.04 -0.02 -0.20 -0.04 1.64 1.42 1oqaA6 LEU 27 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 1oqaA6 LEU 27 HD23 -0.19 -0.00 -0.11 -0.04 0.89 0.54 1oqaA6 GLU 28 H 0.07 0.31 -0.23 -0.55 8.60 8.20 1oqaA6 GLU 28 HA 0.10 0.06 0.35 -0.75 4.29 4.04 1oqaA6 GLU 28 HB2 0.09 -0.05 0.08 -0.04 2.09 2.16 1oqaA6 GLU 28 HB3 0.07 0.06 0.16 -0.04 1.99 2.23 1oqaA6 GLU 28 HG2 0.06 0.16 0.23 -0.04 2.34 2.75 1oqaA6 GLU 28 HG3 0.12 -0.04 0.02 -0.04 2.34 2.40 1oqaA6 TRP 29 H 0.27 0.15 -0.71 -0.55 7.97 7.13 1oqaA6 TRP 29 HA 0.02 0.07 0.40 -0.75 4.62 4.36 1oqaA6 TRP 29 HB2 -0.00 0.07 0.11 -0.04 3.23 3.36 1oqaA6 TRP 29 HB3 -0.01 0.07 0.14 -0.04 3.23 3.39 1oqaA6 TRP 29 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.17 1oqaA6 TRP 29 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 1oqaA6 TRP 29 HE3 -0.03 0.15 0.10 -0.04 7.59 7.77 1oqaA6 TRP 29 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 1oqaA6 TRP 29 HZ3 -0.04 -0.03 0.00 -0.04 7.13 7.03 1oqaA6 TRP 29 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.11 1oqaA6 MET 30 H 0.07 0.37 -0.19 -0.55 8.47 8.18 1oqaA6 MET 30 HA -0.89 0.08 0.35 -0.75 4.52 3.31 1oqaA6 MET 30 HB2 -0.10 0.05 0.14 -0.04 2.15 2.19 1oqaA6 MET 30 HB3 -0.30 0.01 0.01 -0.04 2.03 1.71 1oqaA6 MET 30 HG2 -0.47 -0.04 0.07 -0.04 2.63 2.15 1oqaA6 MET 30 HG3 0.08 0.21 0.15 -0.04 2.56 2.96 1oqaA6 MET 30 HE3 -0.08 -0.01 -0.08 -0.04 2.10 1.89 1oqaA6 VAL 31 H 0.00 0.50 -0.23 -0.55 8.24 7.96 1oqaA6 VAL 31 HA 0.24 0.03 0.32 -0.75 4.13 3.98 1oqaA6 VAL 31 HB 0.28 -0.08 -0.12 -0.04 2.12 2.15 1oqaA6 VAL 31 HG13 0.25 -0.01 -0.07 -0.04 0.97 1.10 1oqaA6 VAL 31 HG23 0.13 0.03 -0.06 -0.04 0.95 1.01 1oqaA6 GLN 32 H 0.04 0.49 -0.39 -0.55 8.47 8.07 1oqaA6 GLN 32 HA 0.10 0.33 0.27 -0.75 4.36 4.30 1oqaA6 GLN 32 HB2 0.08 0.17 0.27 -0.04 2.15 2.64 1oqaA6 GLN 32 HB3 0.07 -0.03 -0.01 -0.04 2.02 2.01 1oqaA6 GLN 32 HG2 0.09 0.09 0.09 -0.04 2.40 2.63 1oqaA6 GLN 32 HG3 0.10 -0.05 0.04 -0.04 2.39 2.44 1oqaA6 GLN 32 HE21 0.09 -0.06 0.03 -0.04 6.97 6.99 1oqaA6 GLN 32 HE22 0.08 0.00 0.03 -0.04 7.69 7.75 1oqaA6 LEU 33 H -0.21 0.43 -0.49 -0.55 8.37 7.55 1oqaA6 LEU 33 HA -0.10 0.02 0.46 -0.75 4.35 3.98 1oqaA6 LEU 33 HB2 -0.63 0.09 0.23 -0.04 1.64 1.29 1oqaA6 LEU 33 HB3 -0.36 -0.02 0.02 -0.04 1.64 1.23 1oqaA6 LEU 33 HG -0.60 -0.04 0.01 -0.04 1.64 0.96 1oqaA6 LEU 33 HD13 -0.04 -0.01 0.07 -0.04 0.93 0.91 1oqaA6 LEU 33 HD23 -0.69 -0.04 -0.10 -0.04 0.89 0.03 1oqaA6 CYS 34 H -0.07 0.43 -0.40 -0.55 8.50 7.91 1oqaA6 CYS 34 HA -0.01 0.14 0.76 -0.75 4.58 4.72 1oqaA6 CYS 34 HB2 -0.33 0.12 0.15 -0.04 2.97 2.87 1oqaA6 CYS 34 HB3 -1.36 -0.17 0.08 -0.04 2.97 1.47 1oqaA6 GLY 35 H 0.07 0.48 -0.35 -0.55 8.43 8.08 1oqaA6 GLY 35 HA2 0.09 0.11 0.36 -0.51 4.01 4.06 1oqaA6 GLY 35 HA3 0.14 -0.20 0.93 -0.51 4.01 4.38 1oqaA6 ALA 36 H 0.43 0.24 -0.17 -0.55 8.40 8.36 1oqaA6 ALA 36 HA 0.18 -0.01 0.38 -0.75 4.34 4.13 1oqaA6 ALA 36 HB3 0.17 -0.04 -0.22 -0.04 1.41 1.28 1oqaA6 SER 37 H 0.11 0.24 0.04 -0.55 8.46 8.30 1oqaA6 SER 37 HA 0.09 0.15 0.90 -0.75 4.49 4.88 1oqaA6 SER 37 HB2 0.08 0.14 0.08 -0.04 3.95 4.20 1oqaA6 SER 37 HB3 0.07 -0.04 -0.05 -0.04 3.93 3.87 1oqaA6 VAL 38 H 0.07 0.16 0.13 -0.55 8.24 8.05 1oqaA6 VAL 38 HA 0.08 0.18 0.60 -0.75 4.13 4.23 1oqaA6 VAL 38 HB 0.08 0.02 0.10 -0.04 2.12 2.28 1oqaA6 VAL 38 HG13 0.04 -0.01 0.05 -0.04 0.97 1.01 1oqaA6 VAL 38 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 1oqaA6 VAL 39 H 0.04 0.35 0.13 -0.55 8.24 8.21 1oqaA6 VAL 39 HA -0.06 0.12 0.68 -0.75 4.13 4.12 1oqaA6 VAL 39 HB -0.22 -0.05 -0.13 -0.04 2.12 1.67 1oqaA6 VAL 39 HG13 -0.55 -0.04 -0.10 -0.04 0.97 0.24 1oqaA6 VAL 39 HG23 0.16 0.02 -0.35 -0.04 0.95 0.74 1oqaA6 LYS 40 H -0.08 0.18 0.13 -0.55 8.42 8.09 1oqaA6 LYS 40 HA -0.06 0.09 0.41 -0.75 4.32 4.01 1oqaA6 LYS 40 HB2 -0.05 0.04 0.14 -0.04 1.87 1.96 1oqaA6 LYS 40 HB3 -0.07 -0.03 0.00 -0.04 1.79 1.65 1oqaA6 LYS 40 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.38 1oqaA6 LYS 40 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.40 1oqaA6 LYS 40 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1oqaA6 LYS 40 HD3 -0.02 0.03 0.00 -0.04 1.68 1.64 1oqaA6 LYS 40 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 1oqaA6 LYS 40 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1oqaA6 GLU 41 H -0.18 0.10 -0.06 -0.55 8.60 7.91 1oqaA6 GLU 41 HA -0.16 0.25 0.59 -0.75 4.29 4.22 1oqaA6 GLU 41 HB2 -0.10 -0.00 -0.09 -0.04 2.09 1.85 1oqaA6 GLU 41 HB3 -0.09 -0.17 0.12 -0.04 1.99 1.81 1oqaA6 GLU 41 HG2 -0.10 0.29 -0.28 -0.04 2.34 2.21 1oqaA6 GLU 41 HG3 -0.07 0.01 -0.08 -0.04 2.34 2.17 1oqaA6 LEU 42 H -0.08 0.21 0.12 -0.55 8.37 8.07 1oqaA6 LEU 42 HA -0.35 0.15 0.46 -0.75 4.35 3.86 1oqaA6 LEU 42 HB2 0.05 0.04 0.09 -0.04 1.64 1.78 1oqaA6 LEU 42 HB3 0.15 0.03 0.02 -0.04 1.64 1.80 1oqaA6 LEU 42 HG 0.10 -0.07 0.04 -0.04 1.64 1.67 1oqaA6 LEU 42 HD13 0.20 0.03 -0.06 -0.04 0.93 1.06 1oqaA6 LEU 42 HD23 0.23 0.01 -0.07 -0.04 0.89 1.02 1oqaA6 SER 43 H -0.06 0.07 -0.04 -0.55 8.46 7.89 1oqaA6 SER 43 HA 0.03 0.18 0.45 -0.75 4.49 4.40 1oqaA6 SER 43 HB2 0.00 0.04 0.08 -0.04 3.95 4.04 1oqaA6 SER 43 HB3 -0.03 -0.05 0.00 -0.04 3.93 3.81 1oqaA6 SER 44 H -0.21 -0.00 -0.90 -0.55 8.46 6.80 1oqaA6 SER 44 HA -0.06 0.12 0.36 -0.75 4.49 4.15 1oqaA6 SER 44 HB2 -0.25 0.10 0.03 -0.04 3.95 3.79 1oqaA6 SER 44 HB3 -0.14 0.02 -0.01 -0.04 3.93 3.76 1oqaA6 PHE 45 H -0.25 0.23 -0.46 -0.55 8.34 7.31 1oqaA6 PHE 45 HA -0.00 -0.05 0.30 -0.75 4.62 4.11 1oqaA6 PHE 45 HB2 -0.00 0.07 0.10 -0.04 3.15 3.27 1oqaA6 PHE 45 HB3 -0.01 0.00 -0.07 -0.04 3.06 2.94 1oqaA6 PHE 45 HD2 -0.00 0.04 0.04 -0.04 7.28 7.31 1oqaA6 PHE 45 HE2 0.00 -0.01 -0.11 -0.04 7.38 7.23 1oqaA6 PHE 45 HZ 0.01 0.10 -0.06 -0.04 7.32 7.32 1oqaA6 THR 46 H 0.14 0.11 0.18 -0.55 8.28 8.15 1oqaA6 THR 46 HA 0.05 0.16 0.91 -0.75 4.39 4.76 1oqaA6 THR 46 HB 0.02 -0.01 -0.08 -0.04 4.32 4.21 1oqaA6 THR 46 HG23 0.02 0.04 -0.05 -0.04 1.22 1.20 1oqaA6 LEU 47 H 0.03 0.20 0.14 -0.55 8.37 8.18 1oqaA6 LEU 47 HA -0.02 0.20 0.85 -0.75 4.35 4.62 1oqaA6 LEU 47 HB2 0.01 0.04 0.11 -0.04 1.64 1.76 1oqaA6 LEU 47 HB3 -0.00 -0.00 0.08 -0.04 1.64 1.68 1oqaA6 LEU 47 HG -0.03 -0.10 0.11 -0.04 1.64 1.58 1oqaA6 LEU 47 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 1oqaA6 LEU 47 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 1oqaA6 GLY 48 H -0.04 0.11 0.21 -0.55 8.43 8.16 1oqaA6 GLY 48 HA2 -0.01 0.22 0.71 -0.51 4.01 4.42 1oqaA6 GLY 48 HA3 -0.01 0.06 0.29 -0.51 4.01 3.83 1oqaA6 THR 49 H -0.04 0.09 0.08 -0.55 8.28 7.86 1oqaA6 THR 49 HA -0.04 0.04 0.31 -0.75 4.39 3.94 1oqaA6 THR 49 HB -0.01 0.15 0.23 -0.04 4.32 4.65 1oqaA6 THR 49 HG23 0.00 -0.00 0.07 -0.04 1.22 1.25 1oqaA6 GLY 50 H -0.13 -0.16 -0.17 -0.55 8.43 7.41 1oqaA6 GLY 50 HA2 -0.09 0.17 0.56 -0.51 4.01 4.13 1oqaA6 GLY 50 HA3 -0.06 0.05 0.21 -0.51 4.01 3.70 1oqaA6 VAL 51 H -0.12 -0.10 0.05 -0.55 8.24 7.52 1oqaA6 VAL 51 HA -0.09 0.37 0.43 -0.75 4.13 4.08 1oqaA6 VAL 51 HB -0.02 0.08 0.10 -0.04 2.12 2.24 1oqaA6 VAL 51 HG13 0.04 0.01 -0.38 -0.04 0.97 0.61 1oqaA6 VAL 51 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1oqaA6 HIS 52 H -0.04 0.49 0.23 -0.55 8.41 8.55 1oqaA6 HIS 52 HA -0.06 0.14 0.76 -0.75 4.63 4.72 1oqaA6 HIS 52 HB2 -0.06 -0.06 0.14 -0.04 3.26 3.24 1oqaA6 HIS 52 HB3 -0.09 0.02 0.04 -0.04 3.20 3.13 1oqaA6 HIS 52 HD2 0.04 0.25 0.14 -0.04 6.97 7.35 1oqaA6 HIS 52 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.58 1oqaA6 PRO 53 HA -0.31 0.11 0.61 -0.51 4.44 4.33 1oqaA6 PRO 53 HB2 -1.23 -0.01 -0.03 -0.04 2.28 0.97 1oqaA6 PRO 53 HB3 -0.40 -0.02 0.02 -0.04 2.02 1.57 1oqaA6 PRO 53 HG2 -0.28 0.03 0.17 -0.04 2.03 1.91 1oqaA6 PRO 53 HG3 -0.17 0.04 0.03 -0.04 2.03 1.90 1oqaA6 PRO 53 HD2 -0.06 0.06 0.25 -0.04 3.68 3.89 1oqaA6 PRO 53 HD3 -0.07 0.24 0.24 -0.04 3.65 4.01 1oqaA6 ILE 54 H -0.28 0.79 0.52 -0.55 8.25 8.74 1oqaA6 ILE 54 HA -0.33 0.15 0.93 -0.75 4.18 4.17 1oqaA6 ILE 54 HB -0.22 -0.13 0.00 -0.04 1.89 1.50 1oqaA6 ILE 54 HG12 -0.19 0.11 -0.40 -0.04 1.49 0.97 1oqaA6 ILE 54 HG13 -0.38 -0.06 -0.16 -0.04 1.21 0.57 1oqaA6 ILE 54 HG23 -0.61 0.02 0.07 -0.04 0.93 0.37 1oqaA6 ILE 54 HD13 -0.27 -0.00 -0.19 -0.04 0.88 0.38 1oqaA6 VAL 55 H -0.15 0.92 0.33 -0.55 8.24 8.79 1oqaA6 VAL 55 HA 0.21 0.10 1.09 -0.75 4.13 4.78 1oqaA6 VAL 55 HB 0.03 -0.04 -0.33 -0.04 2.12 1.75 1oqaA6 VAL 55 HG13 0.19 -0.02 -0.04 -0.04 0.97 1.06 1oqaA6 VAL 55 HG23 0.18 -0.02 -0.39 -0.04 0.95 0.69 1oqaA6 VAL 56 H 0.22 0.54 0.41 -0.55 8.24 8.86 1oqaA6 VAL 56 HA 0.15 0.27 1.08 -0.75 4.13 4.88 1oqaA6 VAL 56 HB 0.39 -0.12 0.07 -0.04 2.12 2.42 1oqaA6 VAL 56 HG13 0.42 -0.01 -0.07 -0.04 0.97 1.26 1oqaA6 VAL 56 HG23 0.20 0.02 -0.29 -0.04 0.95 0.84 1oqaA6 VAL 57 H 0.13 0.28 -0.15 -0.55 8.24 7.94 1oqaA6 VAL 57 HA 0.02 0.34 0.86 -0.75 4.13 4.59 1oqaA6 VAL 57 HB 0.07 -0.12 0.12 -0.04 2.12 2.15 1oqaA6 VAL 57 HG13 0.24 0.02 -0.16 -0.04 0.97 1.03 1oqaA6 VAL 57 HG23 0.12 -0.01 -0.23 -0.04 0.95 0.80 1oqaA6 GLN 58 H -0.40 0.16 0.03 -0.55 8.47 7.72 1oqaA6 GLN 58 HA -0.32 0.09 0.37 -0.75 4.36 3.75 1oqaA6 GLN 58 HB2 -1.79 0.04 -0.46 -0.04 2.15 -0.10 1oqaA6 GLN 58 HB3 -0.50 -0.09 0.20 -0.04 2.02 1.60 1oqaA6 GLN 58 HG2 -0.11 0.03 0.22 -0.04 2.40 2.49 1oqaA6 GLN 58 HG3 0.10 -0.12 0.19 -0.04 2.39 2.51 1oqaA6 GLN 58 HE21 -0.11 -0.02 -0.14 -0.04 6.97 6.65 1oqaA6 GLN 58 HE22 0.04 0.07 -0.11 -0.04 7.69 7.64 1oqaA6 PRO 59 HA -0.91 0.02 0.51 -0.51 4.44 3.55 1oqaA6 PRO 59 HB2 -0.59 0.08 0.18 -0.04 2.28 1.91 1oqaA6 PRO 59 HB3 -1.39 -0.00 0.14 -0.04 2.02 0.73 1oqaA6 PRO 59 HG2 -0.41 0.09 0.17 -0.04 2.03 1.84 1oqaA6 PRO 59 HG3 -0.79 0.07 0.11 -0.04 2.03 1.38 1oqaA6 PRO 59 HD2 -0.36 0.14 0.13 -0.04 3.68 3.55 1oqaA6 PRO 59 HD3 -0.71 0.04 0.16 -0.04 3.65 3.09 1oqaA6 ASP 60 H -0.14 0.18 0.33 -0.55 8.40 8.22 1oqaA6 ASP 60 HA -0.07 0.18 0.77 -0.75 4.63 4.74 1oqaA6 ASP 60 HB2 -0.08 -0.04 -0.31 -0.04 2.71 2.24 1oqaA6 ASP 60 HB3 0.00 0.17 0.09 -0.04 2.70 2.92 1oqaA6 ALA 61 H 0.08 0.30 0.24 -0.55 8.40 8.47 1oqaA6 ALA 61 HA 0.09 0.19 0.80 -0.75 4.34 4.67 1oqaA6 ALA 61 HB3 0.12 0.01 -0.01 -0.04 1.41 1.49 1oqaA6 TRP 62 H 0.25 0.11 -0.51 -0.55 7.97 7.27 1oqaA6 TRP 62 HA 0.01 0.12 0.62 -0.75 4.62 4.62 1oqaA6 TRP 62 HB2 -0.07 -0.06 0.01 -0.04 3.23 3.08 1oqaA6 TRP 62 HB3 -0.02 0.24 -0.08 -0.04 3.23 3.33 1oqaA6 TRP 62 HD1 -0.02 -0.05 -0.10 -0.04 7.22 7.00 1oqaA6 TRP 62 HE1 0.05 0.02 -0.01 -0.04 10.20 10.22 1oqaA6 TRP 62 HE3 0.00 0.14 0.03 -0.04 7.59 7.71 1oqaA6 TRP 62 HZ2 -0.01 0.03 -0.09 -0.04 7.44 7.32 1oqaA6 TRP 62 HZ3 0.06 -0.31 -0.11 -0.04 7.13 6.73 1oqaA6 TRP 62 HH2 -0.00 0.09 -0.13 -0.04 7.19 7.11 1oqaA6 THR 63 H 0.16 0.09 -0.14 -0.55 8.28 7.84 1oqaA6 THR 63 HA 0.07 0.03 0.34 -0.75 4.39 4.07 1oqaA6 THR 63 HB 0.03 0.13 0.14 -0.04 4.32 4.59 1oqaA6 THR 63 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.12 1oqaA6 GLU 64 H 0.03 0.51 0.41 -0.55 8.60 9.01 1oqaA6 GLU 64 HA 0.04 0.09 0.49 -0.75 4.29 4.16 1oqaA6 GLU 64 HB2 -0.03 0.08 0.15 -0.04 2.09 2.26 1oqaA6 GLU 64 HB3 -0.00 -0.04 -0.09 -0.04 1.99 1.81 1oqaA6 GLU 64 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1oqaA6 GLU 64 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1oqaA6 ASP 65 H 0.06 0.19 0.05 -0.55 8.40 8.15 1oqaA6 ASP 65 HA 0.22 0.11 0.85 -0.75 4.63 5.06 1oqaA6 ASP 65 HB2 0.05 0.03 0.18 -0.04 2.71 2.93 1oqaA6 ASP 65 HB3 0.06 -0.03 0.02 -0.04 2.70 2.71 1oqaA6 ASN 66 H 0.28 0.19 -0.08 -0.55 8.53 8.37 1oqaA6 ASN 66 HA 0.05 0.16 0.57 -0.75 4.76 4.79 1oqaA6 ASN 66 HB2 0.01 -0.05 0.05 -0.04 2.88 2.85 1oqaA6 ASN 66 HB3 0.05 0.07 -0.08 -0.04 2.79 2.79 1oqaA6 ASN 66 HD21 -0.23 -0.01 -0.03 -0.04 7.03 6.72 1oqaA6 ASN 66 HD22 -0.12 0.02 -0.03 -0.04 7.74 7.56 1oqaA6 GLY 67 H 0.43 -0.01 -0.09 -0.55 8.43 8.22 1oqaA6 GLY 67 HA2 0.07 -0.00 0.27 -0.51 4.01 3.84 1oqaA6 GLY 67 HA3 0.09 0.27 0.70 -0.51 4.01 4.57 1oqaA6 PHE 68 H 0.12 0.20 0.09 -0.55 8.34 8.20 1oqaA6 PHE 68 HA -0.07 0.20 0.66 -0.75 4.62 4.65 1oqaA6 PHE 68 HB2 -0.58 -0.02 0.08 -0.04 3.15 2.59 1oqaA6 PHE 68 HB3 -0.21 0.07 0.07 -0.04 3.06 2.95 1oqaA6 PHE 68 HD2 -0.56 0.04 0.03 -0.04 7.28 6.75 1oqaA6 PHE 68 HE2 -0.24 0.05 0.04 -0.04 7.38 7.19 1oqaA6 PHE 68 HZ -0.19 -0.01 0.01 -0.04 7.32 7.09 1oqaA6 HIS 69 H 0.10 0.08 -0.43 -0.55 8.41 7.61 1oqaA6 HIS 69 HA -0.08 0.17 0.69 -0.75 4.63 4.65 1oqaA6 HIS 69 HB2 -0.00 -0.01 0.10 -0.04 3.26 3.31 1oqaA6 HIS 69 HB3 -0.03 0.06 0.21 -0.04 3.20 3.40 1oqaA6 HIS 69 HD2 0.06 -0.02 -0.26 -0.04 6.97 6.70 1oqaA6 HIS 69 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.73 1oqaA6 ALA 70 H -0.22 0.26 -0.54 -0.55 8.40 7.36 1oqaA6 ALA 70 HA -0.09 0.07 0.36 -0.75 4.34 3.92 1oqaA6 ALA 70 HB3 -0.04 0.06 -0.05 -0.04 1.41 1.34 1oqaA6 ILE 71 H -0.31 0.19 0.14 -0.55 8.25 7.72 1oqaA6 ILE 71 HA -0.26 0.15 0.55 -0.75 4.18 3.87 1oqaA6 ILE 71 HB -0.30 0.01 0.19 -0.04 1.89 1.75 1oqaA6 ILE 71 HG12 -0.98 0.09 0.22 -0.04 1.49 0.79 1oqaA6 ILE 71 HG13 -1.62 0.02 0.11 -0.04 1.21 -0.32 1oqaA6 ILE 71 HG23 -0.18 0.01 -0.05 -0.04 0.93 0.68 1oqaA6 ILE 71 HD13 -1.09 -0.01 0.01 -0.04 0.88 -0.25 1oqaA6 GLY 72 H -0.15 0.10 0.10 -0.55 8.43 7.93 1oqaA6 GLY 72 HA2 -0.07 0.24 0.60 -0.51 4.01 4.26 1oqaA6 GLY 72 HA3 -0.09 0.07 0.34 -0.51 4.01 3.81 1oqaA6 GLN 73 H -0.10 -0.10 -0.43 -0.55 8.47 7.29 1oqaA6 GLN 73 HA -0.07 0.18 0.51 -0.75 4.36 4.23 1oqaA6 GLN 73 HB2 -0.07 -0.14 0.00 -0.04 2.15 1.90 1oqaA6 GLN 73 HB3 -0.05 0.06 -0.04 -0.04 2.02 1.95 1oqaA6 GLN 73 HG2 -0.06 0.02 -0.00 -0.04 2.40 2.33 1oqaA6 GLN 73 HG3 -0.08 0.06 -0.02 -0.04 2.39 2.31 1oqaA6 GLN 73 HE21 -0.10 -0.14 -0.19 -0.04 6.97 6.51 1oqaA6 GLN 73 HE22 -0.10 0.02 -0.07 -0.04 7.69 7.50 1oqaA6 MET 74 H -0.06 0.07 -0.55 -0.55 8.47 7.39 1oqaA6 MET 74 HA -0.01 0.12 0.69 -0.75 4.52 4.58 1oqaA6 MET 74 HB2 -0.02 0.04 0.11 -0.04 2.15 2.23 1oqaA6 MET 74 HB3 -0.02 0.06 0.16 -0.04 2.03 2.19 1oqaA6 MET 74 HG2 0.06 -0.08 -0.09 -0.04 2.63 2.47 1oqaA6 MET 74 HG3 0.03 -0.01 0.10 -0.04 2.56 2.64 1oqaA6 MET 74 HE3 0.00 0.01 -0.02 -0.04 2.10 2.06 1oqaA6 CYS 75 H -0.01 0.21 -0.18 -0.55 8.50 7.97 1oqaA6 CYS 75 HA 0.06 0.16 0.79 -0.75 4.58 4.84 1oqaA6 CYS 75 HB2 0.12 -0.05 -0.12 -0.04 2.97 2.89 1oqaA6 CYS 75 HB3 0.07 0.09 0.03 -0.04 2.97 3.13 1oqaA6 GLU 76 H 0.05 0.15 0.04 -0.55 8.60 8.30 1oqaA6 GLU 76 HA -0.04 0.27 0.80 -0.75 4.29 4.57 1oqaA6 GLU 76 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 1oqaA6 GLU 76 HB3 -0.04 -0.00 0.22 -0.04 1.99 2.13 1oqaA6 GLU 76 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 1oqaA6 GLU 76 HG3 -0.03 0.10 -0.14 -0.04 2.34 2.23 1oqaA6 ALA 77 H -0.04 0.10 -0.47 -0.55 8.40 7.44 1oqaA6 ALA 77 HA -0.20 0.29 0.88 -0.75 4.34 4.54 1oqaA6 ALA 77 HB3 -0.43 -0.01 -0.24 -0.04 1.41 0.69 1oqaA6 PRO 78 HA -0.12 0.06 0.52 -0.51 4.44 4.39 1oqaA6 PRO 78 HB2 -0.22 -0.01 -0.01 -0.04 2.28 2.00 1oqaA6 PRO 78 HB3 -0.16 0.03 0.09 -0.04 2.02 1.93 1oqaA6 PRO 78 HG2 -0.31 -0.09 0.30 -0.04 2.03 1.89 1oqaA6 PRO 78 HG3 -0.23 0.07 0.15 -0.04 2.03 1.98 1oqaA6 PRO 78 HD2 -0.31 0.22 0.28 -0.04 3.68 3.82 1oqaA6 PRO 78 HD3 -0.21 0.17 0.25 -0.04 3.65 3.83 1oqaA6 VAL 79 H -0.08 0.17 0.21 -0.55 8.24 7.99 1oqaA6 VAL 79 HA -0.02 0.22 0.63 -0.75 4.13 4.21 1oqaA6 VAL 79 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 1oqaA6 VAL 79 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 1oqaA6 VAL 79 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1oqaA6 VAL 80 H -0.00 0.84 0.45 -0.55 8.24 8.98 1oqaA6 VAL 80 HA 0.06 0.33 1.03 -0.75 4.13 4.79 1oqaA6 VAL 80 HB 0.16 -0.05 -0.05 -0.04 2.12 2.14 1oqaA6 VAL 80 HG13 -0.15 -0.04 -0.40 -0.04 0.97 0.35 1oqaA6 VAL 80 HG23 -0.27 0.05 0.05 -0.04 0.95 0.74 1oqaA6 THR 81 H 0.13 0.60 0.30 -0.55 8.28 8.76 1oqaA6 THR 81 HA 0.10 0.32 0.50 -0.75 4.39 4.56 1oqaA6 THR 81 HB 0.05 -0.03 0.23 -0.04 4.32 4.54 1oqaA6 THR 81 HG23 0.05 0.07 0.09 -0.04 1.22 1.39 1oqaA6 ARG 82 H 0.28 0.27 0.26 -0.55 8.46 8.71 1oqaA6 ARG 82 HA 0.27 0.11 0.44 -0.75 4.34 4.41 1oqaA6 ARG 82 HB2 0.11 -0.01 0.05 -0.04 1.90 2.02 1oqaA6 ARG 82 HB3 0.34 0.06 0.09 -0.04 1.80 2.25 1oqaA6 ARG 82 HG2 0.53 0.05 0.07 -0.04 1.67 2.27 1oqaA6 ARG 82 HG3 0.18 -0.10 0.10 -0.04 1.67 1.82 1oqaA6 ARG 82 HD2 0.10 -0.00 -0.06 -0.04 3.22 3.22 1oqaA6 ARG 82 HD3 0.17 0.02 -0.03 -0.04 3.22 3.33 1oqaA6 GLU 83 H 0.04 0.07 -0.47 -0.55 8.60 7.69 1oqaA6 GLU 83 HA -0.15 0.06 0.31 -0.75 4.29 3.76 1oqaA6 GLU 83 HB2 -0.13 -0.02 0.06 -0.04 2.09 1.96 1oqaA6 GLU 83 HB3 -1.08 0.08 -0.08 -0.04 1.99 0.87 1oqaA6 GLU 83 HG2 -0.35 0.07 -0.04 -0.04 2.34 1.97 1oqaA6 GLU 83 HG3 -0.21 -0.03 0.05 -0.04 2.34 2.11 1oqaA6 TRP 84 H 0.05 0.34 -0.37 -0.55 7.97 7.45 1oqaA6 TRP 84 HA -0.09 0.09 0.32 -0.75 4.62 4.18 1oqaA6 TRP 84 HB2 0.25 0.01 0.01 -0.04 3.23 3.46 1oqaA6 TRP 84 HB3 0.08 0.05 0.03 -0.04 3.23 3.35 1oqaA6 TRP 84 HD1 0.28 0.15 -0.44 -0.04 7.22 7.17 1oqaA6 TRP 84 HE1 0.12 0.62 -0.11 -0.04 10.20 10.78 1oqaA6 TRP 84 HE3 0.07 -0.05 -0.14 -0.04 7.59 7.42 1oqaA6 TRP 84 HZ2 -0.05 0.06 -0.10 -0.04 7.44 7.31 1oqaA6 TRP 84 HZ3 -0.13 -0.04 -0.14 -0.04 7.13 6.78 1oqaA6 TRP 84 HH2 -1.23 -0.00 -0.13 -0.04 7.19 5.78 1oqaA6 VAL 85 H 0.39 0.19 -0.15 -0.55 8.24 8.12 1oqaA6 VAL 85 HA -0.20 0.05 0.32 -0.75 4.13 3.54 1oqaA6 VAL 85 HB 0.12 0.06 0.12 -0.04 2.12 2.38 1oqaA6 VAL 85 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 1oqaA6 VAL 85 HG23 0.48 0.02 -0.03 -0.04 0.95 1.37 1oqaA6 LEU 86 H -0.04 0.76 -0.19 -0.55 8.37 8.35 1oqaA6 LEU 86 HA -0.11 0.04 0.46 -0.75 4.35 3.99 1oqaA6 LEU 86 HB2 -0.05 0.10 0.03 -0.04 1.64 1.68 1oqaA6 LEU 86 HB3 -0.08 0.04 -0.06 -0.04 1.64 1.49 1oqaA6 LEU 86 HG -0.02 -0.02 -0.05 -0.04 1.64 1.51 1oqaA6 LEU 86 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1oqaA6 LEU 86 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1oqaA6 ASP 87 H -0.18 0.85 0.01 -0.55 8.40 8.52 1oqaA6 ASP 87 HA -0.10 0.00 0.44 -0.75 4.63 4.21 1oqaA6 ASP 87 HB2 -0.16 -0.00 0.12 -0.04 2.71 2.63 1oqaA6 ASP 87 HB3 -0.12 0.04 0.13 -0.04 2.70 2.71 1oqaA6 SER 88 H -0.34 0.59 -0.27 -0.55 8.46 7.89 1oqaA6 SER 88 HA -0.27 0.21 0.61 -0.75 4.49 4.29 1oqaA6 SER 88 HB2 -0.63 0.03 0.10 -0.04 3.95 3.41 1oqaA6 SER 88 HB3 -0.56 -0.09 -0.08 -0.04 3.93 3.16 1oqaA6 VAL 89 H -0.32 0.62 -0.02 -0.55 8.24 7.97 1oqaA6 VAL 89 HA -0.59 0.05 0.45 -0.75 4.13 3.28 1oqaA6 VAL 89 HB -0.27 0.01 0.10 -0.04 2.12 1.92 1oqaA6 VAL 89 HG13 -0.47 -0.00 0.01 -0.04 0.97 0.46 1oqaA6 VAL 89 HG23 -0.27 -0.04 -0.09 -0.04 0.95 0.50 1oqaA6 ALA 90 H -0.22 0.48 -0.26 -0.55 8.40 7.85 1oqaA6 ALA 90 HA -0.16 0.02 0.44 -0.75 4.34 3.89 1oqaA6 ALA 90 HB3 -0.10 -0.02 0.09 -0.04 1.41 1.34 1oqaA6 LEU 91 H -0.13 0.34 -0.11 -0.55 8.37 7.93 1oqaA6 LEU 91 HA -0.03 0.09 0.60 -0.75 4.35 4.26 1oqaA6 LEU 91 HB2 -0.03 -0.09 0.06 -0.04 1.64 1.53 1oqaA6 LEU 91 HB3 -0.05 0.13 0.05 -0.04 1.64 1.73 1oqaA6 LEU 91 HG -0.01 0.09 -0.10 -0.04 1.64 1.58 1oqaA6 LEU 91 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.91 1oqaA6 LEU 91 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 1oqaA6 TYR 92 H -0.17 0.13 -0.44 -0.55 8.29 7.25 1oqaA6 TYR 92 HA -0.24 0.04 0.41 -0.75 4.56 4.01 1oqaA6 TYR 92 HB2 -0.12 0.05 -0.51 -0.04 3.06 2.44 1oqaA6 TYR 92 HB3 -0.12 -0.04 0.32 -0.04 2.98 3.10 1oqaA6 TYR 92 HD2 -0.19 -0.03 -0.01 -0.04 7.15 6.88 1oqaA6 TYR 92 HE2 -0.18 -0.08 0.04 -0.04 6.85 6.60 1oqaA6 GLN 93 H -0.16 0.31 0.14 -0.55 8.47 8.21 1oqaA6 GLN 93 HA -0.05 0.03 0.40 -0.75 4.36 3.98 1oqaA6 GLN 93 HB2 -0.02 0.19 -0.61 -0.04 2.15 1.67 1oqaA6 GLN 93 HB3 -0.02 -0.09 -0.23 -0.04 2.02 1.64 1oqaA6 GLN 93 HG2 -0.02 -0.00 0.15 -0.04 2.40 2.50 1oqaA6 GLN 93 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 1oqaA6 GLN 93 HE21 0.01 -0.02 -0.15 -0.04 6.97 6.78 1oqaA6 GLN 93 HE22 0.03 -0.03 -0.12 -0.04 7.69 7.53 1oqaA6 CYS 94 H 0.02 0.23 0.07 -0.55 8.50 8.28 1oqaA6 CYS 94 HA 0.24 -0.03 0.36 -0.75 4.58 4.39 1oqaA6 CYS 94 HB2 0.21 0.21 0.16 -0.04 2.97 3.51 1oqaA6 CYS 94 HB3 0.17 -0.04 0.19 -0.04 2.97 3.24 1oqaA6 GLN 95 H -0.09 0.16 0.32 -0.55 8.47 8.31 1oqaA6 GLN 95 HA 0.12 0.07 0.42 -0.75 4.36 4.22 1oqaA6 GLN 95 HB2 0.05 -0.04 -0.03 -0.04 2.15 2.08 1oqaA6 GLN 95 HB3 0.20 -0.07 0.05 -0.04 2.02 2.16 1oqaA6 GLN 95 HG2 -0.19 0.18 0.07 -0.04 2.40 2.42 1oqaA6 GLN 95 HG3 -0.07 -0.11 -0.32 -0.04 2.39 1.85 1oqaA6 GLN 95 HE21 0.09 -0.08 -0.03 -0.04 6.97 6.90 1oqaA6 GLN 95 HE22 0.03 0.00 -0.08 -0.04 7.69 7.60 1oqaA6 GLU 96 H 0.18 0.11 0.11 -0.55 8.60 8.45 1oqaA6 GLU 96 HA 0.17 0.12 0.46 -0.75 4.29 4.29 1oqaA6 GLU 96 HB2 0.02 -0.15 0.01 -0.04 2.09 1.93 1oqaA6 GLU 96 HB3 0.06 0.11 0.10 -0.04 1.99 2.22 1oqaA6 GLU 96 HG2 0.02 -0.03 0.10 -0.04 2.34 2.39 1oqaA6 GLU 96 HG3 -0.05 0.00 -0.01 -0.04 2.34 2.24 1oqaA6 LEU 97 H 0.05 0.19 0.19 -0.55 8.37 8.25 1oqaA6 LEU 97 HA 0.06 0.17 0.60 -0.75 4.35 4.42 1oqaA6 LEU 97 HB2 -0.17 0.02 0.11 -0.04 1.64 1.56 1oqaA6 LEU 97 HB3 -0.22 0.01 -0.11 -0.04 1.64 1.28 1oqaA6 LEU 97 HG -1.32 -0.02 -0.08 -0.04 1.64 0.18 1oqaA6 LEU 97 HD13 -0.47 0.03 -0.04 -0.04 0.93 0.41 1oqaA6 LEU 97 HD23 -0.65 0.01 -0.06 -0.04 0.89 0.14 1oqaA6 ASP 98 H -0.04 0.10 0.04 -0.55 8.40 7.95 1oqaA6 ASP 98 HA -0.06 0.09 0.34 -0.75 4.63 4.25 1oqaA6 ASP 98 HB2 -0.04 -0.04 0.07 -0.04 2.71 2.67 1oqaA6 ASP 98 HB3 -0.04 0.08 -0.04 -0.04 2.70 2.66 1oqaA6 THR 99 H -0.16 0.03 -0.81 -0.55 8.28 6.79 1oqaA6 THR 99 HA -0.20 0.14 0.48 -0.75 4.39 4.06 1oqaA6 THR 99 HB -0.87 0.11 -0.07 -0.04 4.32 3.45 1oqaA6 THR 99 HG23 -0.47 0.00 -0.04 -0.04 1.22 0.68 1oqaA6 TYR 100 H -0.13 0.38 -0.26 -0.55 8.29 7.73 1oqaA6 TYR 100 HA 0.05 0.23 0.88 -0.75 4.56 4.96 1oqaA6 TYR 100 HB2 0.15 0.02 0.07 -0.04 3.06 3.26 1oqaA6 TYR 100 HB3 0.11 -0.15 0.17 -0.04 2.98 3.07 1oqaA6 TYR 100 HD2 0.23 0.07 -0.07 -0.04 7.15 7.34 1oqaA6 TYR 100 HE2 0.13 0.04 -0.10 -0.04 6.85 6.88 1oqaA6 LEU 101 H -0.00 0.10 -0.16 -0.55 8.37 7.77 1oqaA6 LEU 101 HA 0.01 0.30 0.88 -0.75 4.35 4.79 1oqaA6 LEU 101 HB2 -0.04 0.01 -0.06 -0.04 1.64 1.50 1oqaA6 LEU 101 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.46 1oqaA6 LEU 101 HG -0.08 0.19 -0.20 -0.04 1.64 1.51 1oqaA6 LEU 101 HD13 -0.11 -0.05 -0.26 -0.04 0.93 0.47 1oqaA6 LEU 101 HD23 -0.06 0.01 0.05 -0.04 0.89 0.85 1oqaA6 ILE 102 H -0.01 0.25 0.20 -0.55 8.25 8.13 1oqaA6 ILE 102 HA 0.01 0.21 0.95 -0.75 4.18 4.60 1oqaA6 ILE 102 HB -0.00 -0.08 0.27 -0.04 1.89 2.03 1oqaA6 ILE 102 HG12 0.05 0.09 -0.09 -0.04 1.49 1.50 1oqaA6 ILE 102 HG13 0.16 -0.10 -0.02 -0.04 1.21 1.22 1oqaA6 ILE 102 HG23 0.07 0.01 0.04 -0.04 0.93 1.00 1oqaA6 ILE 102 HD13 0.04 0.03 -0.18 -0.04 0.88 0.73 1oqaA6 PRO 103 HA -0.03 0.04 0.33 -0.51 4.44 4.27 1oqaA6 PRO 103 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.24 1oqaA6 PRO 103 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.02 1oqaA6 PRO 103 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 1oqaA6 PRO 103 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.01 1oqaA6 PRO 103 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 1oqaA6 PRO 103 HD3 -0.01 0.44 -0.02 -0.04 3.65 4.02 1oqaA6 GLN 104 H -0.03 0.09 0.01 -0.55 8.47 8.00 1oqaA6 GLN 104 HA -0.06 0.07 0.42 -0.75 4.36 4.03 1oqaA6 GLN 104 HB2 -0.08 0.25 -0.23 -0.04 2.15 2.06 1oqaA6 GLN 104 HB3 -0.07 -0.07 0.04 -0.04 2.02 1.88 1oqaA6 GLN 104 HG2 -0.09 -0.01 -0.08 -0.04 2.40 2.18 1oqaA6 GLN 104 HG3 -0.10 -0.01 0.07 -0.04 2.39 2.30 1oqaA6 GLN 104 HE21 -0.20 0.03 0.05 -0.04 6.97 6.81 1oqaA6 GLN 104 HE22 -0.20 -0.12 0.02 -0.04 7.69 7.35 1oqaA6 ILE 105 H -0.03 0.23 0.17 -0.55 8.25 8.06 1oqaA6 ILE 105 HA -0.02 0.18 0.66 -0.75 4.18 4.25 1oqaA6 ILE 105 HB -0.00 0.08 0.01 -0.04 1.89 1.94 1oqaA6 ILE 105 HG12 -0.05 -0.02 -0.14 -0.04 1.49 1.24 1oqaA6 ILE 105 HG13 -0.03 -0.07 -0.05 -0.04 1.21 1.02 1oqaA6 ILE 105 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.72 1oqaA6 ILE 105 HD13 -0.02 0.02 -0.15 -0.04 0.88 0.69 1oqaA6 PRO 106 HA 0.02 0.02 0.45 -0.51 4.44 4.42 1oqaA6 PRO 106 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 1oqaA6 PRO 106 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1oqaA6 PRO 106 HG2 0.01 0.05 0.17 -0.04 2.03 2.21 1oqaA6 PRO 106 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1oqaA6 PRO 106 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 1oqaA6 PRO 106 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 1oqaA6 HIS 107 H 0.06 0.20 0.14 -0.55 8.41 8.28 1oqaA6 HIS 107 HA -0.05 0.17 0.76 -0.75 4.63 4.75 1oqaA6 HIS 107 HB2 -0.06 0.03 -0.26 -0.04 3.26 2.93 1oqaA6 HIS 107 HB3 -0.06 -0.01 0.18 -0.04 3.20 3.27 1oqaA6 HIS 107 HD2 -0.12 0.04 -0.04 -0.04 6.97 6.81 1oqaA6 HIS 107 HE1 -0.20 -0.01 -0.05 -0.04 7.75 7.45 1oqaA6 SER 108 H -0.07 0.25 -0.07 -0.55 8.46 8.02 1oqaA6 SER 108 HA 0.05 0.14 0.98 -0.75 4.49 4.90 1oqaA6 SER 108 HB2 0.04 -0.03 -0.05 -0.04 3.95 3.88 1oqaA6 SER 108 HB3 0.05 0.04 0.14 -0.04 3.93 4.12 1oqaA6 HIS 109 H 0.09 0.12 0.06 -0.55 8.41 8.13 1oqaA6 HIS 109 HA -0.03 0.23 0.86 -0.75 4.63 4.94 1oqaA6 HIS 109 HB2 -0.06 -0.03 0.02 -0.04 3.26 3.16 1oqaA6 HIS 109 HB3 -0.00 0.05 -0.07 -0.04 3.20 3.13 1oqaA6 HIS 109 HD2 -0.15 0.08 -0.15 -0.04 6.97 6.71 1oqaA6 HIS 109 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 1oqaA6 TYR 110 H 0.11 -0.06 0.04 -0.55 8.29 7.83 1oqaA6 TYR 110 HA 0.02 0.05 0.18 -0.75 4.56 4.06 1oqaA6 TYR 110 HB2 0.00 0.00 -0.57 -0.04 3.06 2.46 1oqaA6 TYR 110 HB3 -0.01 0.07 0.11 -0.04 2.98 3.12 1oqaA6 TYR 110 HD2 0.00 -0.01 -0.05 -0.04 7.15 7.05 1oqaA6 TYR 110 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80