============================================================================= 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 -5.880 -10.136 -5.214 -99.200 -91.000 TYR 16 0.840 -0.566 5.858 3.959 -99.200 -91.000 PHE 19 1.000 -4.471 4.292 -5.260 -99.200 -91.000 TRP 29 1.040 -16.543 -4.040 -5.975 -99.200 -91.000 TRP6 29 1.020 -16.402 -3.470 -8.259 -99.200 -91.000 PHE 45 1.000 -1.532 -4.109 5.830 -99.200 -91.000 HIS 52 0.900 1.396 -13.704 2.344 -99.200 -91.000 TRP 62 1.040 -1.067 9.835 -2.370 -99.200 -91.000 TRP6 62 1.020 -0.029 10.041 -0.261 -99.200 -91.000 PHE 68 1.000 3.846 8.100 -2.226 -99.200 -91.000 HIS 69 0.900 11.164 10.496 -0.991 -99.200 -91.000 TRP 84 1.040 -0.880 -6.826 -7.682 -99.200 -91.000 TRP6 84 1.020 -2.403 -7.093 -5.899 -99.200 -91.000 TYR 92 0.840 -11.165 -14.301 -10.643 -99.200 -91.000 TYR 100 0.840 1.778 -3.636 -12.646 -99.200 -91.000 HIS 107 0.900 23.704 0.109 -10.687 -99.200 -91.000 HIS 109 0.900 25.610 -4.355 -15.259 -99.200 -91.000 TYR 110 0.840 28.804 -6.047 -6.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqaA12 GLY 1 HA2 0.03 -0.09 0.19 -0.51 4.01 3.64 1oqaA12 GLY 1 HA3 0.05 -0.01 0.15 -0.51 4.01 3.69 1oqaA12 SER 2 H 0.02 0.12 0.02 -0.55 8.46 8.07 1oqaA12 SER 2 HA 0.02 0.18 0.79 -0.75 4.49 4.73 1oqaA12 SER 2 HB2 0.02 0.05 0.01 -0.04 3.95 3.99 1oqaA12 SER 2 HB3 0.02 -0.04 0.18 -0.04 3.93 4.04 1oqaA12 GLN 3 H 0.02 0.14 0.02 -0.55 8.47 8.11 1oqaA12 GLN 3 HA 0.02 0.18 0.78 -0.75 4.36 4.59 1oqaA12 GLN 3 HB2 0.02 -0.05 -0.04 -0.04 2.15 2.04 1oqaA12 GLN 3 HB3 0.02 0.00 -0.03 -0.04 2.02 1.97 1oqaA12 GLN 3 HG2 0.02 0.15 -0.67 -0.04 2.40 1.86 1oqaA12 GLN 3 HG3 0.03 0.01 -0.19 -0.04 2.39 2.19 1oqaA12 GLN 3 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1oqaA12 GLN 3 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.63 1oqaA12 ASP 4 H 0.02 0.04 0.07 -0.55 8.40 7.98 1oqaA12 ASP 4 HA 0.02 0.18 0.70 -0.75 4.63 4.78 1oqaA12 ASP 4 HB2 0.01 0.04 -0.23 -0.04 2.71 2.50 1oqaA12 ASP 4 HB3 0.02 -0.14 0.10 -0.04 2.70 2.65 1oqaA12 ARG 5 H 0.04 0.04 0.08 -0.55 8.46 8.06 1oqaA12 ARG 5 HA 0.03 0.16 0.61 -0.75 4.34 4.39 1oqaA12 ARG 5 HB2 0.05 -0.06 -0.28 -0.04 1.90 1.57 1oqaA12 ARG 5 HB3 0.08 -0.05 0.05 -0.04 1.80 1.84 1oqaA12 ARG 5 HG2 0.02 0.07 0.18 -0.04 1.67 1.89 1oqaA12 ARG 5 HG3 0.02 -0.04 0.01 -0.04 1.67 1.61 1oqaA12 ARG 5 HD2 -0.02 0.16 -0.17 -0.04 3.22 3.16 1oqaA12 ARG 5 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1oqaA12 LYS 6 H 0.13 0.04 0.11 -0.55 8.42 8.15 1oqaA12 LYS 6 HA 0.18 0.00 0.39 -0.75 4.32 4.14 1oqaA12 LYS 6 HB2 0.07 0.16 0.24 -0.04 1.87 2.29 1oqaA12 LYS 6 HB3 0.06 0.07 -0.39 -0.04 1.79 1.48 1oqaA12 LYS 6 HG2 0.05 -0.37 -0.52 -0.04 1.46 0.57 1oqaA12 LYS 6 HG3 0.05 0.09 -0.08 -0.04 1.46 1.48 1oqaA12 LYS 6 HD2 0.01 0.09 -0.17 -0.04 1.69 1.59 1oqaA12 LYS 6 HD3 0.02 0.03 0.00 -0.04 1.68 1.70 1oqaA12 LYS 6 HE2 0.02 -0.14 -0.05 -0.04 2.99 2.78 1oqaA12 LYS 6 HE3 0.01 0.09 -0.03 -0.04 2.99 3.02 1oqaA12 ILE 7 H 0.04 0.12 0.22 -0.55 8.25 8.08 1oqaA12 ILE 7 HA -0.20 0.14 0.48 -0.75 4.18 3.84 1oqaA12 ILE 7 HB -0.30 -0.18 0.01 -0.04 1.89 1.38 1oqaA12 ILE 7 HG12 -0.18 0.03 -0.03 -0.04 1.49 1.27 1oqaA12 ILE 7 HG13 -0.54 0.09 0.18 -0.04 1.21 0.89 1oqaA12 ILE 7 HG23 -1.00 -0.02 -0.27 -0.04 0.93 -0.39 1oqaA12 ILE 7 HD13 -1.18 -0.03 -0.29 -0.04 0.88 -0.66 1oqaA12 PHE 8 H -0.02 0.64 0.06 -0.55 8.34 8.47 1oqaA12 PHE 8 HA 0.08 0.13 0.64 -0.75 4.62 4.72 1oqaA12 PHE 8 HB2 0.06 -0.09 -0.31 -0.04 3.15 2.77 1oqaA12 PHE 8 HB3 0.12 -0.01 -0.35 -0.04 3.06 2.78 1oqaA12 PHE 8 HD2 0.08 0.03 -0.18 -0.04 7.28 7.18 1oqaA12 PHE 8 HE2 -0.15 -0.06 -0.08 -0.04 7.38 7.05 1oqaA12 PHE 8 HZ -1.24 -0.04 -0.13 -0.04 7.32 5.86 1oqaA12 ARG 9 H 0.17 -0.04 0.04 -0.55 8.46 8.08 1oqaA12 ARG 9 HA 0.09 -0.00 0.43 -0.75 4.34 4.11 1oqaA12 ARG 9 HB2 0.06 0.26 0.07 -0.04 1.90 2.25 1oqaA12 ARG 9 HB3 0.08 0.05 -0.10 -0.04 1.80 1.79 1oqaA12 ARG 9 HG2 0.04 0.01 -0.10 -0.04 1.67 1.59 1oqaA12 ARG 9 HG3 0.04 0.16 0.06 -0.04 1.67 1.89 1oqaA12 ARG 9 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 1oqaA12 ARG 9 HD3 0.03 -0.07 0.01 -0.04 3.22 3.14 1oqaA12 GLY 10 H 0.10 0.13 0.05 -0.55 8.43 8.16 1oqaA12 GLY 10 HA2 0.06 -0.13 0.39 -0.51 4.01 3.81 1oqaA12 GLY 10 HA3 0.04 0.39 0.73 -0.51 4.01 4.66 1oqaA12 LEU 11 H 0.10 0.24 0.12 -0.55 8.37 8.29 1oqaA12 LEU 11 HA 0.07 0.10 0.76 -0.75 4.35 4.53 1oqaA12 LEU 11 HB2 0.13 -0.03 -0.47 -0.04 1.64 1.23 1oqaA12 LEU 11 HB3 -0.01 -0.16 -0.16 -0.04 1.64 1.28 1oqaA12 LEU 11 HG 0.06 0.11 0.10 -0.04 1.64 1.87 1oqaA12 LEU 11 HD13 -0.15 0.03 -0.14 -0.04 0.93 0.63 1oqaA12 LEU 11 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.64 1oqaA12 GLU 12 H 0.08 0.69 0.21 -0.55 8.60 9.03 1oqaA12 GLU 12 HA 0.12 0.21 0.97 -0.75 4.29 4.84 1oqaA12 GLU 12 HB2 0.24 0.07 -0.07 -0.04 2.09 2.28 1oqaA12 GLU 12 HB3 0.38 -0.03 0.01 -0.04 1.99 2.31 1oqaA12 GLU 12 HG2 0.10 0.06 0.02 -0.04 2.34 2.48 1oqaA12 GLU 12 HG3 0.12 -0.03 -0.34 -0.04 2.34 2.04 1oqaA12 ILE 13 H 0.12 0.40 0.17 -0.55 8.25 8.39 1oqaA12 ILE 13 HA 0.17 0.41 1.04 -0.75 4.18 5.04 1oqaA12 ILE 13 HB 0.16 -0.07 -0.02 -0.04 1.89 1.92 1oqaA12 ILE 13 HG12 0.04 0.04 -0.17 -0.04 1.49 1.36 1oqaA12 ILE 13 HG13 0.03 -0.00 -0.57 -0.04 1.21 0.62 1oqaA12 ILE 13 HG23 0.17 -0.01 -0.31 -0.04 0.93 0.74 1oqaA12 ILE 13 HD13 0.12 -0.01 -0.17 -0.04 0.88 0.78 1oqaA12 CYS 14 H 0.20 0.63 0.32 -0.55 8.50 9.10 1oqaA12 CYS 14 HA 0.02 0.16 1.01 -0.75 4.58 5.01 1oqaA12 CYS 14 HB2 -0.04 0.05 -0.09 -0.04 2.97 2.84 1oqaA12 CYS 14 HB3 -0.23 0.01 -0.09 -0.04 2.97 2.62 1oqaA12 CYS 15 H 0.04 0.24 0.13 -0.55 8.50 8.36 1oqaA12 CYS 15 HA 0.34 0.17 0.95 -0.75 4.58 5.29 1oqaA12 CYS 15 HB2 0.12 0.10 -0.12 -0.04 2.97 3.03 1oqaA12 CYS 15 HB3 -0.11 -0.06 -0.08 -0.04 2.97 2.68 1oqaA12 TYR 16 H 0.54 0.59 0.27 -0.55 8.29 9.14 1oqaA12 TYR 16 HA 0.14 0.06 0.80 -0.75 4.56 4.81 1oqaA12 TYR 16 HB2 0.28 0.02 0.15 -0.04 3.06 3.47 1oqaA12 TYR 16 HB3 0.65 -0.04 0.13 -0.04 2.98 3.69 1oqaA12 TYR 16 HD2 0.27 -0.00 -0.07 -0.04 7.15 7.30 1oqaA12 TYR 16 HE2 0.11 -0.04 0.01 -0.04 6.85 6.89 1oqaA12 GLY 17 H -0.23 0.11 0.13 -0.55 8.43 7.89 1oqaA12 GLY 17 HA2 -0.70 0.04 0.41 -0.51 4.01 3.25 1oqaA12 GLY 17 HA3 -1.88 0.07 0.44 -0.51 4.01 2.13 1oqaA12 PRO 18 HA 0.13 -0.04 0.32 -0.51 4.44 4.35 1oqaA12 PRO 18 HB2 0.02 0.27 -0.10 -0.04 2.28 2.42 1oqaA12 PRO 18 HB3 0.03 0.07 0.09 -0.04 2.02 2.16 1oqaA12 PRO 18 HG2 -0.09 0.11 0.06 -0.04 2.03 2.07 1oqaA12 PRO 18 HG3 -0.08 0.02 0.09 -0.04 2.03 2.02 1oqaA12 PRO 18 HD2 -0.45 0.18 0.20 -0.04 3.68 3.58 1oqaA12 PRO 18 HD3 -0.33 0.06 0.20 -0.04 3.65 3.53 1oqaA12 PHE 19 H 0.36 0.03 0.13 -0.55 8.34 8.30 1oqaA12 PHE 19 HA 0.16 0.26 0.88 -0.75 4.62 5.17 1oqaA12 PHE 19 HB2 0.08 -0.13 0.17 -0.04 3.15 3.23 1oqaA12 PHE 19 HB3 0.09 0.01 0.02 -0.04 3.06 3.14 1oqaA12 PHE 19 HD2 0.11 -0.05 -0.15 -0.04 7.28 7.15 1oqaA12 PHE 19 HE2 0.18 0.01 -0.17 -0.04 7.38 7.36 1oqaA12 PHE 19 HZ 0.21 -0.08 -0.50 -0.04 7.32 6.89 1oqaA12 THR 20 H 0.24 0.04 0.14 -0.55 8.28 8.15 1oqaA12 THR 20 HA 0.10 0.21 0.64 -0.75 4.39 4.59 1oqaA12 THR 20 HB 0.08 0.03 0.20 -0.04 4.32 4.60 1oqaA12 THR 20 HG23 0.09 0.02 -0.05 -0.04 1.22 1.24 1oqaA12 ASN 21 H 0.11 0.17 0.12 -0.55 8.53 8.38 1oqaA12 ASN 21 HA 0.04 0.17 0.47 -0.75 4.76 4.68 1oqaA12 ASN 21 HB2 0.06 -0.02 -0.37 -0.04 2.88 2.50 1oqaA12 ASN 21 HB3 0.03 -0.17 -0.07 -0.04 2.79 2.54 1oqaA12 ASN 21 HD21 0.03 -0.07 -0.01 -0.04 7.03 6.94 1oqaA12 ASN 21 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 1oqaA12 MET 22 H 0.02 0.15 0.16 -0.55 8.47 8.25 1oqaA12 MET 22 HA 0.01 0.18 0.62 -0.75 4.52 4.57 1oqaA12 MET 22 HB2 0.00 -0.01 0.12 -0.04 2.15 2.21 1oqaA12 MET 22 HB3 -0.00 0.02 0.09 -0.04 2.03 2.10 1oqaA12 MET 22 HG2 -0.01 0.01 -0.01 -0.04 2.63 2.58 1oqaA12 MET 22 HG3 -0.01 0.03 0.06 -0.04 2.56 2.60 1oqaA12 MET 22 HE3 -0.01 0.01 0.00 -0.04 2.10 2.06 1oqaA12 PRO 23 HA -0.02 0.16 0.39 -0.51 4.44 4.47 1oqaA12 PRO 23 HB2 -0.01 -0.26 0.17 -0.04 2.28 2.14 1oqaA12 PRO 23 HB3 -0.02 0.12 0.11 -0.04 2.02 2.19 1oqaA12 PRO 23 HG2 -0.01 0.07 0.11 -0.04 2.03 2.15 1oqaA12 PRO 23 HG3 -0.02 0.14 0.11 -0.04 2.03 2.23 1oqaA12 PRO 23 HD2 0.01 -0.03 0.16 -0.04 3.68 3.78 1oqaA12 PRO 23 HD3 -0.00 0.17 0.23 -0.04 3.65 4.00 1oqaA12 THR 24 H 0.01 0.08 -0.13 -0.55 8.28 7.68 1oqaA12 THR 24 HA -0.02 -0.06 0.26 -0.75 4.39 3.81 1oqaA12 THR 24 HB -0.02 0.17 0.20 -0.04 4.32 4.63 1oqaA12 THR 24 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 1oqaA12 ASP 25 H -0.00 0.04 -0.65 -0.55 8.40 7.25 1oqaA12 ASP 25 HA 0.03 0.19 0.52 -0.75 4.63 4.62 1oqaA12 ASP 25 HB2 -0.02 -0.04 -0.02 -0.04 2.71 2.59 1oqaA12 ASP 25 HB3 0.01 0.06 0.00 -0.04 2.70 2.73 1oqaA12 GLN 26 H 0.03 -0.02 -0.15 -0.55 8.47 7.78 1oqaA12 GLN 26 HA 0.21 0.19 0.39 -0.75 4.36 4.39 1oqaA12 GLN 26 HB2 0.03 -0.06 0.08 -0.04 2.15 2.15 1oqaA12 GLN 26 HB3 0.11 0.02 -0.08 -0.04 2.02 2.03 1oqaA12 GLN 26 HG2 0.28 0.05 0.03 -0.04 2.40 2.72 1oqaA12 GLN 26 HG3 -0.09 0.04 0.01 -0.04 2.39 2.30 1oqaA12 GLN 26 HE21 0.28 0.02 -0.05 -0.04 6.97 7.18 1oqaA12 GLN 26 HE22 0.10 0.04 -0.04 -0.04 7.69 7.75 1oqaA12 LEU 27 H 0.05 0.02 -0.43 -0.55 8.37 7.46 1oqaA12 LEU 27 HA 0.04 0.13 0.40 -0.75 4.35 4.16 1oqaA12 LEU 27 HB2 -0.12 -0.05 0.02 -0.04 1.64 1.44 1oqaA12 LEU 27 HB3 -0.13 0.12 0.07 -0.04 1.64 1.66 1oqaA12 LEU 27 HG -0.13 0.05 -0.32 -0.04 1.64 1.20 1oqaA12 LEU 27 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.79 1oqaA12 LEU 27 HD23 -0.87 0.01 -0.07 -0.04 0.89 -0.09 1oqaA12 GLU 28 H 0.03 0.33 -0.13 -0.55 8.60 8.29 1oqaA12 GLU 28 HA 0.05 0.05 0.31 -0.75 4.29 3.95 1oqaA12 GLU 28 HB2 0.06 -0.01 0.02 -0.04 2.09 2.12 1oqaA12 GLU 28 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 1oqaA12 GLU 28 HG2 0.02 0.18 0.13 -0.04 2.34 2.62 1oqaA12 GLU 28 HG3 0.08 -0.04 0.11 -0.04 2.34 2.45 1oqaA12 TRP 29 H 0.25 0.20 -0.75 -0.55 7.97 7.13 1oqaA12 TRP 29 HA 0.00 0.04 0.37 -0.75 4.62 4.28 1oqaA12 TRP 29 HB2 -0.01 0.01 0.06 -0.04 3.23 3.25 1oqaA12 TRP 29 HB3 -0.02 0.05 0.17 -0.04 3.23 3.39 1oqaA12 TRP 29 HD1 -0.01 -0.01 -0.03 -0.04 7.22 7.13 1oqaA12 TRP 29 HE1 -0.03 0.02 -0.05 -0.04 10.20 10.09 1oqaA12 TRP 29 HE3 -0.02 0.18 0.11 -0.04 7.59 7.81 1oqaA12 TRP 29 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.34 1oqaA12 TRP 29 HZ3 -0.03 -0.03 -0.02 -0.04 7.13 7.01 1oqaA12 TRP 29 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 1oqaA12 MET 30 H 0.01 0.41 -0.19 -0.55 8.47 8.16 1oqaA12 MET 30 HA -1.01 0.05 0.34 -0.75 4.52 3.15 1oqaA12 MET 30 HB2 -0.12 0.04 0.13 -0.04 2.15 2.15 1oqaA12 MET 30 HB3 -0.30 0.01 0.03 -0.04 2.03 1.73 1oqaA12 MET 30 HG2 -0.24 -0.03 0.10 -0.04 2.63 2.43 1oqaA12 MET 30 HG3 0.04 0.02 0.19 -0.04 2.56 2.76 1oqaA12 MET 30 HE3 0.11 -0.04 -0.10 -0.04 2.10 2.03 1oqaA12 VAL 31 H -0.03 0.38 -0.21 -0.55 8.24 7.83 1oqaA12 VAL 31 HA 0.19 0.04 0.33 -0.75 4.13 3.94 1oqaA12 VAL 31 HB 0.29 -0.06 -0.12 -0.04 2.12 2.19 1oqaA12 VAL 31 HG13 0.24 0.00 -0.07 -0.04 0.97 1.11 1oqaA12 VAL 31 HG23 0.10 0.03 -0.05 -0.04 0.95 0.99 1oqaA12 GLN 32 H 0.01 0.55 -0.31 -0.55 8.47 8.18 1oqaA12 GLN 32 HA 0.08 0.33 0.23 -0.75 4.36 4.25 1oqaA12 GLN 32 HB2 0.07 0.16 0.21 -0.04 2.15 2.55 1oqaA12 GLN 32 HB3 0.07 -0.03 -0.03 -0.04 2.02 1.99 1oqaA12 GLN 32 HG2 0.08 0.01 -0.01 -0.04 2.40 2.44 1oqaA12 GLN 32 HG3 0.08 -0.07 0.01 -0.04 2.39 2.37 1oqaA12 GLN 32 HE21 0.06 -0.11 0.08 -0.04 6.97 6.96 1oqaA12 GLN 32 HE22 0.05 0.02 0.05 -0.04 7.69 7.77 1oqaA12 LEU 33 H -0.27 0.56 -0.36 -0.55 8.37 7.76 1oqaA12 LEU 33 HA -0.14 0.02 0.46 -0.75 4.35 3.94 1oqaA12 LEU 33 HB2 -0.74 -0.02 0.07 -0.04 1.64 0.90 1oqaA12 LEU 33 HB3 -0.59 0.20 0.15 -0.04 1.64 1.36 1oqaA12 LEU 33 HG -0.34 -0.01 0.00 -0.04 1.64 1.25 1oqaA12 LEU 33 HD13 -0.07 -0.02 0.06 -0.04 0.93 0.86 1oqaA12 LEU 33 HD23 -0.52 -0.01 -0.00 -0.04 0.89 0.31 1oqaA12 CYS 34 H -0.14 0.40 -0.44 -0.55 8.50 7.77 1oqaA12 CYS 34 HA -0.14 0.10 0.75 -0.75 4.58 4.54 1oqaA12 CYS 34 HB2 -0.48 0.14 0.14 -0.04 2.97 2.74 1oqaA12 CYS 34 HB3 -1.31 -0.15 0.07 -0.04 2.97 1.54 1oqaA12 GLY 35 H 0.03 0.46 -0.37 -0.55 8.43 8.00 1oqaA12 GLY 35 HA2 0.08 0.09 0.35 -0.51 4.01 4.02 1oqaA12 GLY 35 HA3 0.14 -0.15 0.96 -0.51 4.01 4.45 1oqaA12 ALA 36 H 0.42 0.21 -0.15 -0.55 8.40 8.33 1oqaA12 ALA 36 HA 0.18 0.02 0.33 -0.75 4.34 4.11 1oqaA12 ALA 36 HB3 0.22 -0.03 -0.21 -0.04 1.41 1.34 1oqaA12 SER 37 H 0.11 0.21 0.01 -0.55 8.46 8.25 1oqaA12 SER 37 HA 0.08 0.14 0.91 -0.75 4.49 4.86 1oqaA12 SER 37 HB2 0.08 0.16 0.09 -0.04 3.95 4.24 1oqaA12 SER 37 HB3 0.06 -0.06 -0.02 -0.04 3.93 3.88 1oqaA12 VAL 38 H 0.06 0.16 0.12 -0.55 8.24 8.02 1oqaA12 VAL 38 HA 0.04 0.17 0.59 -0.75 4.13 4.17 1oqaA12 VAL 38 HB 0.05 0.01 0.08 -0.04 2.12 2.22 1oqaA12 VAL 38 HG13 0.03 -0.01 0.07 -0.04 0.97 1.02 1oqaA12 VAL 38 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 1oqaA12 VAL 39 H -0.02 0.36 0.14 -0.55 8.24 8.17 1oqaA12 VAL 39 HA -0.09 0.15 0.74 -0.75 4.13 4.17 1oqaA12 VAL 39 HB -0.36 -0.09 -0.09 -0.04 2.12 1.54 1oqaA12 VAL 39 HG13 -0.57 0.00 -0.15 -0.04 0.97 0.21 1oqaA12 VAL 39 HG23 -0.03 0.05 -0.22 -0.04 0.95 0.71 1oqaA12 LYS 40 H -0.09 0.24 0.17 -0.55 8.42 8.18 1oqaA12 LYS 40 HA -0.07 0.07 0.34 -0.75 4.32 3.90 1oqaA12 LYS 40 HB2 -0.06 0.04 0.16 -0.04 1.87 1.97 1oqaA12 LYS 40 HB3 -0.07 -0.02 -0.05 -0.04 1.79 1.61 1oqaA12 LYS 40 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.38 1oqaA12 LYS 40 HG3 -0.06 0.01 0.11 -0.04 1.46 1.48 1oqaA12 LYS 40 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 1oqaA12 LYS 40 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1oqaA12 LYS 40 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1oqaA12 LYS 40 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 1oqaA12 GLU 41 H -0.21 0.15 -0.43 -0.55 8.60 7.57 1oqaA12 GLU 41 HA -0.15 0.15 0.24 -0.75 4.29 3.78 1oqaA12 GLU 41 HB2 -0.10 0.20 -0.43 -0.04 2.09 1.72 1oqaA12 GLU 41 HB3 -0.07 -0.18 -0.08 -0.04 1.99 1.63 1oqaA12 GLU 41 HG2 -0.03 -0.02 0.08 -0.04 2.34 2.33 1oqaA12 GLU 41 HG3 -0.11 -0.04 0.17 -0.04 2.34 2.32 1oqaA12 LEU 42 H 0.02 0.20 0.09 -0.55 8.37 8.13 1oqaA12 LEU 42 HA -0.01 0.14 0.38 -0.75 4.35 4.11 1oqaA12 LEU 42 HB2 0.14 0.01 0.07 -0.04 1.64 1.82 1oqaA12 LEU 42 HB3 0.23 0.05 0.04 -0.04 1.64 1.92 1oqaA12 LEU 42 HG 0.33 -0.07 0.08 -0.04 1.64 1.94 1oqaA12 LEU 42 HD13 0.17 0.05 -0.15 -0.04 0.93 0.96 1oqaA12 LEU 42 HD23 0.32 0.01 -0.07 -0.04 0.89 1.10 1oqaA12 SER 43 H 0.02 0.08 -0.09 -0.55 8.46 7.92 1oqaA12 SER 43 HA 0.07 0.17 0.42 -0.75 4.49 4.40 1oqaA12 SER 43 HB2 0.02 -0.06 0.03 -0.04 3.95 3.90 1oqaA12 SER 43 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1oqaA12 SER 44 H -0.11 0.07 -1.00 -0.55 8.46 6.87 1oqaA12 SER 44 HA -0.02 0.20 0.59 -0.75 4.49 4.50 1oqaA12 SER 44 HB2 -0.16 -0.13 -0.00 -0.04 3.95 3.62 1oqaA12 SER 44 HB3 -0.09 -0.04 0.20 -0.04 3.93 3.96 1oqaA12 PHE 45 H 0.09 0.25 -0.67 -0.55 8.34 7.46 1oqaA12 PHE 45 HA 0.02 0.02 0.63 -0.75 4.62 4.54 1oqaA12 PHE 45 HB2 0.02 0.14 0.18 -0.04 3.15 3.44 1oqaA12 PHE 45 HB3 0.02 0.05 0.04 -0.04 3.06 3.13 1oqaA12 PHE 45 HD2 0.02 0.10 0.08 -0.04 7.28 7.44 1oqaA12 PHE 45 HE2 0.03 0.02 -0.04 -0.04 7.38 7.35 1oqaA12 PHE 45 HZ 0.02 0.20 -0.06 -0.04 7.32 7.44 1oqaA12 THR 46 H 0.13 0.17 0.12 -0.55 8.28 8.15 1oqaA12 THR 46 HA 0.07 0.07 0.33 -0.75 4.39 4.11 1oqaA12 THR 46 HB 0.06 -0.04 -0.06 -0.04 4.32 4.25 1oqaA12 THR 46 HG23 0.03 -0.03 -0.01 -0.04 1.22 1.18 1oqaA12 LEU 47 H 0.04 0.12 0.02 -0.55 8.37 8.00 1oqaA12 LEU 47 HA 0.03 0.21 0.80 -0.75 4.35 4.63 1oqaA12 LEU 47 HB2 0.02 -0.04 0.20 -0.04 1.64 1.79 1oqaA12 LEU 47 HB3 0.01 0.03 0.12 -0.04 1.64 1.77 1oqaA12 LEU 47 HG 0.06 0.10 -0.65 -0.04 1.64 1.10 1oqaA12 LEU 47 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 1oqaA12 LEU 47 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1oqaA12 GLY 48 H 0.02 0.12 -0.12 -0.55 8.43 7.90 1oqaA12 GLY 48 HA2 0.01 0.14 0.48 -0.51 4.01 4.12 1oqaA12 GLY 48 HA3 0.01 -0.06 0.37 -0.51 4.01 3.82 1oqaA12 THR 49 H -0.01 0.10 0.07 -0.55 8.28 7.89 1oqaA12 THR 49 HA -0.02 0.24 0.71 -0.75 4.39 4.56 1oqaA12 THR 49 HB -0.01 0.05 -0.12 -0.04 4.32 4.20 1oqaA12 THR 49 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 1oqaA12 GLY 50 H -0.04 -0.09 0.01 -0.55 8.43 7.77 1oqaA12 GLY 50 HA2 -0.10 0.10 0.30 -0.51 4.01 3.80 1oqaA12 GLY 50 HA3 -0.03 0.12 0.45 -0.51 4.01 4.03 1oqaA12 VAL 51 H -0.08 0.02 0.01 -0.55 8.24 7.65 1oqaA12 VAL 51 HA -0.01 0.48 0.61 -0.75 4.13 4.46 1oqaA12 VAL 51 HB 0.05 0.06 -0.29 -0.04 2.12 1.91 1oqaA12 VAL 51 HG13 0.03 0.02 -0.28 -0.04 0.97 0.70 1oqaA12 VAL 51 HG23 0.02 -0.03 -0.05 -0.04 0.95 0.84 1oqaA12 HIS 52 H 0.04 0.47 0.15 -0.55 8.41 8.52 1oqaA12 HIS 52 HA -0.05 0.19 0.78 -0.75 4.63 4.78 1oqaA12 HIS 52 HB2 -0.02 0.08 0.15 -0.04 3.26 3.42 1oqaA12 HIS 52 HB3 -0.08 0.02 -0.04 -0.04 3.20 3.05 1oqaA12 HIS 52 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.96 1oqaA12 HIS 52 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1oqaA12 PRO 53 HA -0.11 0.12 0.67 -0.51 4.44 4.61 1oqaA12 PRO 53 HB2 -1.09 -0.04 -0.01 -0.04 2.28 1.10 1oqaA12 PRO 53 HB3 -0.67 0.06 0.08 -0.04 2.02 1.45 1oqaA12 PRO 53 HG2 -0.27 0.00 0.19 -0.04 2.03 1.91 1oqaA12 PRO 53 HG3 -0.22 0.07 0.10 -0.04 2.03 1.94 1oqaA12 PRO 53 HD2 0.02 0.05 0.26 -0.04 3.68 3.98 1oqaA12 PRO 53 HD3 0.04 0.24 0.29 -0.04 3.65 4.17 1oqaA12 ILE 54 H 0.11 0.80 0.54 -0.55 8.25 9.15 1oqaA12 ILE 54 HA -0.18 0.18 0.94 -0.75 4.18 4.36 1oqaA12 ILE 54 HB -0.12 -0.14 -0.01 -0.04 1.89 1.58 1oqaA12 ILE 54 HG12 -0.10 0.08 -0.41 -0.04 1.49 1.01 1oqaA12 ILE 54 HG13 -0.32 -0.06 -0.17 -0.04 1.21 0.62 1oqaA12 ILE 54 HG23 -0.59 0.01 0.04 -0.04 0.93 0.36 1oqaA12 ILE 54 HD13 -0.25 0.01 -0.16 -0.04 0.88 0.44 1oqaA12 VAL 55 H -0.08 0.87 0.40 -0.55 8.24 8.88 1oqaA12 VAL 55 HA 0.20 0.15 1.08 -0.75 4.13 4.81 1oqaA12 VAL 55 HB 0.05 -0.05 -0.30 -0.04 2.12 1.78 1oqaA12 VAL 55 HG13 0.21 0.00 -0.05 -0.04 0.97 1.09 1oqaA12 VAL 55 HG23 0.20 -0.01 -0.48 -0.04 0.95 0.62 1oqaA12 VAL 56 H 0.25 0.66 0.44 -0.55 8.24 9.05 1oqaA12 VAL 56 HA 0.22 0.27 1.12 -0.75 4.13 4.98 1oqaA12 VAL 56 HB 0.41 -0.11 -0.00 -0.04 2.12 2.38 1oqaA12 VAL 56 HG13 0.48 -0.00 -0.05 -0.04 0.97 1.36 1oqaA12 VAL 56 HG23 0.19 0.02 -0.31 -0.04 0.95 0.82 1oqaA12 VAL 57 H 0.26 0.31 -0.07 -0.55 8.24 8.19 1oqaA12 VAL 57 HA 0.30 0.34 0.90 -0.75 4.13 4.91 1oqaA12 VAL 57 HB 0.21 -0.05 0.07 -0.04 2.12 2.31 1oqaA12 VAL 57 HG13 0.27 0.02 -0.13 -0.04 0.97 1.09 1oqaA12 VAL 57 HG23 0.12 -0.02 -0.21 -0.04 0.95 0.81 1oqaA12 GLN 58 H -0.17 0.22 0.02 -0.55 8.47 7.99 1oqaA12 GLN 58 HA -0.26 0.05 0.46 -0.75 4.36 3.86 1oqaA12 GLN 58 HB2 -2.18 0.04 -0.44 -0.04 2.15 -0.47 1oqaA12 GLN 58 HB3 -0.52 0.02 0.25 -0.04 2.02 1.73 1oqaA12 GLN 58 HG2 -0.10 -0.05 0.27 -0.04 2.40 2.48 1oqaA12 GLN 58 HG3 0.07 -0.09 0.06 -0.04 2.39 2.38 1oqaA12 GLN 58 HE21 0.11 -0.08 -0.10 -0.04 6.97 6.86 1oqaA12 GLN 58 HE22 0.03 0.05 -0.06 -0.04 7.69 7.67 1oqaA12 PRO 59 HA -0.59 0.09 0.45 -0.51 4.44 3.87 1oqaA12 PRO 59 HB2 -0.34 0.07 0.25 -0.04 2.28 2.21 1oqaA12 PRO 59 HB3 -0.86 0.01 0.14 -0.04 2.02 1.27 1oqaA12 PRO 59 HG2 -0.22 0.06 0.09 -0.04 2.03 1.92 1oqaA12 PRO 59 HG3 -0.34 0.06 0.09 -0.04 2.03 1.79 1oqaA12 PRO 59 HD2 -0.21 0.10 0.11 -0.04 3.68 3.64 1oqaA12 PRO 59 HD3 -0.41 0.07 0.10 -0.04 3.65 3.37 1oqaA12 ASP 60 H -0.01 0.65 0.19 -0.55 8.40 8.69 1oqaA12 ASP 60 HA -0.02 0.20 0.92 -0.75 4.63 4.97 1oqaA12 ASP 60 HB2 -0.03 -0.05 -0.19 -0.04 2.71 2.40 1oqaA12 ASP 60 HB3 0.03 0.11 0.17 -0.04 2.70 2.97 1oqaA12 ALA 61 H 0.09 0.38 0.21 -0.55 8.40 8.54 1oqaA12 ALA 61 HA 0.07 0.14 0.74 -0.75 4.34 4.53 1oqaA12 ALA 61 HB3 0.09 -0.03 -0.19 -0.04 1.41 1.24 1oqaA12 TRP 62 H 0.26 0.02 -0.44 -0.55 7.97 7.26 1oqaA12 TRP 62 HA 0.03 0.10 0.41 -0.75 4.62 4.40 1oqaA12 TRP 62 HB2 -0.10 -0.12 0.05 -0.04 3.23 3.02 1oqaA12 TRP 62 HB3 -0.00 0.09 -0.09 -0.04 3.23 3.19 1oqaA12 TRP 62 HD1 -0.13 0.31 0.04 -0.04 7.22 7.41 1oqaA12 TRP 62 HE1 0.14 0.38 0.19 -0.04 10.20 10.86 1oqaA12 TRP 62 HE3 0.13 0.06 -0.11 -0.04 7.59 7.64 1oqaA12 TRP 62 HZ2 0.49 -0.01 -0.19 -0.04 7.44 7.69 1oqaA12 TRP 62 HZ3 0.22 -0.09 -0.15 -0.04 7.13 7.07 1oqaA12 TRP 62 HH2 0.25 0.01 -0.05 -0.04 7.19 7.37 1oqaA12 THR 63 H 0.15 -0.02 -0.52 -0.55 8.28 7.34 1oqaA12 THR 63 HA 0.08 -0.01 0.21 -0.75 4.39 3.91 1oqaA12 THR 63 HB 0.04 0.01 -0.12 -0.04 4.32 4.21 1oqaA12 THR 63 HG23 0.00 0.07 -0.24 -0.04 1.22 1.01 1oqaA12 GLU 64 H 0.06 0.04 0.12 -0.55 8.60 8.27 1oqaA12 GLU 64 HA 0.09 -0.00 0.40 -0.75 4.29 4.03 1oqaA12 GLU 64 HB2 0.04 -0.03 0.16 -0.04 2.09 2.22 1oqaA12 GLU 64 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 1oqaA12 GLU 64 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 1oqaA12 GLU 64 HG3 0.04 -0.04 0.06 -0.04 2.34 2.36 1oqaA12 ASP 65 H 0.14 0.17 0.20 -0.55 8.40 8.36 1oqaA12 ASP 65 HA 0.11 0.14 0.61 -0.75 4.63 4.74 1oqaA12 ASP 65 HB2 0.39 0.29 -0.29 -0.04 2.71 3.05 1oqaA12 ASP 65 HB3 0.45 -0.15 -0.09 -0.04 2.70 2.87 1oqaA12 ASN 66 H 0.19 0.14 0.13 -0.55 8.53 8.44 1oqaA12 ASN 66 HA 0.10 0.14 0.61 -0.75 4.76 4.85 1oqaA12 ASN 66 HB2 0.09 0.03 0.03 -0.04 2.88 2.99 1oqaA12 ASN 66 HB3 0.09 0.01 0.10 -0.04 2.79 2.95 1oqaA12 ASN 66 HD21 0.12 0.00 0.10 -0.04 7.03 7.21 1oqaA12 ASN 66 HD22 0.19 0.05 0.07 -0.04 7.74 8.01 1oqaA12 GLY 67 H 0.27 0.11 0.01 -0.55 8.43 8.27 1oqaA12 GLY 67 HA2 0.14 0.05 0.34 -0.51 4.01 4.03 1oqaA12 GLY 67 HA3 0.11 0.13 0.33 -0.51 4.01 4.07 1oqaA12 PHE 68 H 0.14 0.20 0.10 -0.55 8.34 8.23 1oqaA12 PHE 68 HA -0.27 0.23 0.79 -0.75 4.62 4.61 1oqaA12 PHE 68 HB2 -0.72 0.05 -0.00 -0.04 3.15 2.44 1oqaA12 PHE 68 HB3 -0.34 0.04 0.04 -0.04 3.06 2.76 1oqaA12 PHE 68 HD2 -1.70 0.05 -0.05 -0.04 7.28 5.54 1oqaA12 PHE 68 HE2 -0.41 0.06 0.04 -0.04 7.38 7.02 1oqaA12 PHE 68 HZ -0.27 -0.04 0.02 -0.04 7.32 6.99 1oqaA12 HIS 69 H 0.11 0.07 -0.12 -0.55 8.41 7.92 1oqaA12 HIS 69 HA -0.10 0.13 0.59 -0.75 4.63 4.49 1oqaA12 HIS 69 HB2 -0.01 -0.05 0.14 -0.04 3.26 3.31 1oqaA12 HIS 69 HB3 -0.03 0.06 0.24 -0.04 3.20 3.42 1oqaA12 HIS 69 HD2 -0.03 0.01 0.02 -0.04 6.97 6.92 1oqaA12 HIS 69 HE1 -0.00 0.02 0.00 -0.04 7.75 7.72 1oqaA12 ALA 70 H -0.37 0.44 -0.39 -0.55 8.40 7.54 1oqaA12 ALA 70 HA -0.11 0.07 0.33 -0.75 4.34 3.87 1oqaA12 ALA 70 HB3 -0.06 0.07 -0.15 -0.04 1.41 1.22 1oqaA12 ILE 71 H -0.43 0.18 0.17 -0.55 8.25 7.63 1oqaA12 ILE 71 HA -0.47 0.15 0.52 -0.75 4.18 3.63 1oqaA12 ILE 71 HB -0.34 -0.07 0.21 -0.04 1.89 1.65 1oqaA12 ILE 71 HG12 -1.09 0.09 0.27 -0.04 1.49 0.72 1oqaA12 ILE 71 HG13 -1.26 -0.00 0.10 -0.04 1.21 0.01 1oqaA12 ILE 71 HG23 -0.21 0.01 -0.08 -0.04 0.93 0.61 1oqaA12 ILE 71 HD13 -1.44 0.01 0.06 -0.04 0.88 -0.53 1oqaA12 GLY 72 H -0.19 0.12 0.10 -0.55 8.43 7.91 1oqaA12 GLY 72 HA2 -0.09 0.19 0.53 -0.51 4.01 4.14 1oqaA12 GLY 72 HA3 -0.09 0.07 0.33 -0.51 4.01 3.81 1oqaA12 GLN 73 H -0.12 -0.12 -0.58 -0.55 8.47 7.10 1oqaA12 GLN 73 HA -0.05 0.17 0.47 -0.75 4.36 4.20 1oqaA12 GLN 73 HB2 -0.07 -0.12 -0.02 -0.04 2.15 1.90 1oqaA12 GLN 73 HB3 -0.03 0.05 -0.01 -0.04 2.02 1.99 1oqaA12 GLN 73 HG2 -0.05 -0.04 -0.10 -0.04 2.40 2.16 1oqaA12 GLN 73 HG3 -0.03 0.01 -0.04 -0.04 2.39 2.29 1oqaA12 GLN 73 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.85 1oqaA12 GLN 73 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1oqaA12 MET 74 H -0.10 0.16 -0.42 -0.55 8.47 7.56 1oqaA12 MET 74 HA -0.01 0.12 0.70 -0.75 4.52 4.58 1oqaA12 MET 74 HB2 -0.12 0.23 0.21 -0.04 2.15 2.43 1oqaA12 MET 74 HB3 0.00 -0.11 0.02 -0.04 2.03 1.90 1oqaA12 MET 74 HG2 -0.01 0.00 -0.01 -0.04 2.63 2.58 1oqaA12 MET 74 HG3 -0.06 0.07 0.03 -0.04 2.56 2.56 1oqaA12 MET 74 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.08 1oqaA12 CYS 75 H -0.04 0.20 -0.11 -0.55 8.50 8.00 1oqaA12 CYS 75 HA 0.06 0.17 0.89 -0.75 4.58 4.95 1oqaA12 CYS 75 HB2 0.13 -0.05 -0.04 -0.04 2.97 2.97 1oqaA12 CYS 75 HB3 0.03 0.08 0.04 -0.04 2.97 3.08 1oqaA12 GLU 76 H 0.01 0.14 0.06 -0.55 8.60 8.26 1oqaA12 GLU 76 HA -0.05 0.27 0.82 -0.75 4.29 4.58 1oqaA12 GLU 76 HB2 -0.05 0.00 0.18 -0.04 2.09 2.18 1oqaA12 GLU 76 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.94 1oqaA12 GLU 76 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1oqaA12 GLU 76 HG3 -0.10 0.01 -0.10 -0.04 2.34 2.11 1oqaA12 ALA 77 H -0.07 0.07 -0.43 -0.55 8.40 7.42 1oqaA12 ALA 77 HA -0.19 0.28 0.86 -0.75 4.34 4.54 1oqaA12 ALA 77 HB3 -0.32 0.00 -0.22 -0.04 1.41 0.83 1oqaA12 PRO 78 HA -0.11 0.07 0.57 -0.51 4.44 4.46 1oqaA12 PRO 78 HB2 -0.20 -0.01 -0.01 -0.04 2.28 2.02 1oqaA12 PRO 78 HB3 -0.16 0.04 0.09 -0.04 2.02 1.95 1oqaA12 PRO 78 HG2 -0.26 -0.11 0.29 -0.04 2.03 1.91 1oqaA12 PRO 78 HG3 -0.24 0.07 0.16 -0.04 2.03 1.98 1oqaA12 PRO 78 HD2 -0.22 0.16 0.23 -0.04 3.68 3.81 1oqaA12 PRO 78 HD3 -0.20 0.18 0.26 -0.04 3.65 3.85 1oqaA12 VAL 79 H -0.07 0.16 0.22 -0.55 8.24 7.99 1oqaA12 VAL 79 HA 0.00 0.26 0.71 -0.75 4.13 4.35 1oqaA12 VAL 79 HB -0.03 -0.07 0.11 -0.04 2.12 2.10 1oqaA12 VAL 79 HG13 0.07 -0.01 -0.25 -0.04 0.97 0.75 1oqaA12 VAL 79 HG23 -0.05 0.00 -0.16 -0.04 0.95 0.71 1oqaA12 VAL 80 H 0.04 0.64 0.40 -0.55 8.24 8.78 1oqaA12 VAL 80 HA 0.07 0.28 0.94 -0.75 4.13 4.67 1oqaA12 VAL 80 HB 0.14 -0.04 -0.04 -0.04 2.12 2.14 1oqaA12 VAL 80 HG13 -0.15 -0.03 -0.42 -0.04 0.97 0.33 1oqaA12 VAL 80 HG23 -0.27 0.05 0.03 -0.04 0.95 0.72 1oqaA12 THR 81 H 0.16 0.67 0.31 -0.55 8.28 8.87 1oqaA12 THR 81 HA 0.16 0.32 0.52 -0.75 4.39 4.64 1oqaA12 THR 81 HB 0.09 -0.04 0.24 -0.04 4.32 4.57 1oqaA12 THR 81 HG23 0.09 0.04 0.09 -0.04 1.22 1.41 1oqaA12 ARG 82 H 0.30 0.28 0.28 -0.55 8.46 8.77 1oqaA12 ARG 82 HA 0.30 0.11 0.45 -0.75 4.34 4.45 1oqaA12 ARG 82 HB2 0.18 -0.02 0.05 -0.04 1.90 2.07 1oqaA12 ARG 82 HB3 0.51 0.05 0.11 -0.04 1.80 2.43 1oqaA12 ARG 82 HG2 0.46 0.07 0.10 -0.04 1.67 2.26 1oqaA12 ARG 82 HG3 0.19 -0.08 0.09 -0.04 1.67 1.82 1oqaA12 ARG 82 HD2 0.16 -0.02 -0.07 -0.04 3.22 3.25 1oqaA12 ARG 82 HD3 0.22 0.01 -0.04 -0.04 3.22 3.37 1oqaA12 GLU 83 H 0.05 0.08 -0.45 -0.55 8.60 7.73 1oqaA12 GLU 83 HA -0.14 0.05 0.31 -0.75 4.29 3.77 1oqaA12 GLU 83 HB2 -0.36 0.01 0.02 -0.04 2.09 1.72 1oqaA12 GLU 83 HB3 -1.10 0.08 -0.07 -0.04 1.99 0.86 1oqaA12 GLU 83 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.22 1oqaA12 GLU 83 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 1oqaA12 TRP 84 H 0.06 0.36 -0.41 -0.55 7.97 7.43 1oqaA12 TRP 84 HA -0.10 0.09 0.33 -0.75 4.62 4.20 1oqaA12 TRP 84 HB2 0.19 0.02 -0.00 -0.04 3.23 3.39 1oqaA12 TRP 84 HB3 0.07 0.05 0.03 -0.04 3.23 3.34 1oqaA12 TRP 84 HD1 0.26 0.19 -0.43 -0.04 7.22 7.19 1oqaA12 TRP 84 HE1 0.12 0.68 -0.15 -0.04 10.20 10.81 1oqaA12 TRP 84 HE3 0.08 -0.05 -0.16 -0.04 7.59 7.42 1oqaA12 TRP 84 HZ2 -0.10 0.07 -0.10 -0.04 7.44 7.27 1oqaA12 TRP 84 HZ3 -0.09 -0.05 -0.14 -0.04 7.13 6.81 1oqaA12 TRP 84 HH2 -1.14 0.01 -0.14 -0.04 7.19 5.88 1oqaA12 VAL 85 H 0.39 0.20 -0.13 -0.55 8.24 8.15 1oqaA12 VAL 85 HA -0.16 0.05 0.30 -0.75 4.13 3.56 1oqaA12 VAL 85 HB 0.12 0.06 0.09 -0.04 2.12 2.35 1oqaA12 VAL 85 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1oqaA12 VAL 85 HG23 0.44 0.01 -0.04 -0.04 0.95 1.33 1oqaA12 LEU 86 H -0.03 0.64 -0.33 -0.55 8.37 8.11 1oqaA12 LEU 86 HA -0.08 0.06 0.51 -0.75 4.35 4.08 1oqaA12 LEU 86 HB2 -0.01 0.03 -0.00 -0.04 1.64 1.61 1oqaA12 LEU 86 HB3 -0.06 0.05 0.03 -0.04 1.64 1.62 1oqaA12 LEU 86 HG -0.03 0.02 -0.06 -0.04 1.64 1.52 1oqaA12 LEU 86 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1oqaA12 LEU 86 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1oqaA12 ASP 87 H -0.15 0.84 0.05 -0.55 8.40 8.59 1oqaA12 ASP 87 HA -0.07 -0.01 0.41 -0.75 4.63 4.21 1oqaA12 ASP 87 HB2 -0.12 0.01 0.14 -0.04 2.71 2.69 1oqaA12 ASP 87 HB3 -0.10 0.03 0.13 -0.04 2.70 2.72 1oqaA12 SER 88 H -0.31 0.59 -0.31 -0.55 8.46 7.88 1oqaA12 SER 88 HA -0.24 0.27 0.60 -0.75 4.49 4.36 1oqaA12 SER 88 HB2 -0.59 0.01 0.06 -0.04 3.95 3.39 1oqaA12 SER 88 HB3 -0.53 -0.07 -0.11 -0.04 3.93 3.18 1oqaA12 VAL 89 H -0.25 0.47 -0.10 -0.55 8.24 7.81 1oqaA12 VAL 89 HA -0.23 0.04 0.44 -0.75 4.13 3.62 1oqaA12 VAL 89 HB -0.19 0.02 0.11 -0.04 2.12 2.02 1oqaA12 VAL 89 HG13 -0.36 -0.03 0.01 -0.04 0.97 0.55 1oqaA12 VAL 89 HG23 -0.25 -0.01 -0.11 -0.04 0.95 0.54 1oqaA12 ALA 90 H -0.13 0.54 -0.29 -0.55 8.40 7.97 1oqaA12 ALA 90 HA -0.07 0.01 0.43 -0.75 4.34 3.96 1oqaA12 ALA 90 HB3 -0.05 -0.03 0.06 -0.04 1.41 1.35 1oqaA12 LEU 91 H -0.07 0.34 -0.15 -0.55 8.37 7.95 1oqaA12 LEU 91 HA -0.01 0.12 0.67 -0.75 4.35 4.38 1oqaA12 LEU 91 HB2 -0.02 -0.08 0.03 -0.04 1.64 1.52 1oqaA12 LEU 91 HB3 -0.04 0.14 0.04 -0.04 1.64 1.73 1oqaA12 LEU 91 HG -0.01 0.01 0.12 -0.04 1.64 1.73 1oqaA12 LEU 91 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.85 1oqaA12 LEU 91 HD23 -0.04 -0.00 -0.25 -0.04 0.89 0.55 1oqaA12 TYR 92 H -0.04 0.05 -0.57 -0.55 8.29 7.18 1oqaA12 TYR 92 HA -0.24 0.00 0.38 -0.75 4.56 3.95 1oqaA12 TYR 92 HB2 -0.14 0.04 -0.15 -0.04 3.06 2.77 1oqaA12 TYR 92 HB3 -0.11 0.16 0.10 -0.04 2.98 3.09 1oqaA12 TYR 92 HD2 -0.18 0.03 0.02 -0.04 7.15 6.98 1oqaA12 TYR 92 HE2 -0.14 -0.13 0.07 -0.04 6.85 6.61 1oqaA12 GLN 93 H -0.21 0.38 0.10 -0.55 8.47 8.19 1oqaA12 GLN 93 HA -0.29 0.01 0.42 -0.75 4.36 3.74 1oqaA12 GLN 93 HB2 -0.14 0.34 -0.26 -0.04 2.15 2.04 1oqaA12 GLN 93 HB3 -0.09 -0.08 -0.21 -0.04 2.02 1.60 1oqaA12 GLN 93 HG2 -0.05 -0.05 -0.16 -0.04 2.40 2.10 1oqaA12 GLN 93 HG3 -0.09 -0.05 0.00 -0.04 2.39 2.21 1oqaA12 GLN 93 HE21 -0.20 -0.03 0.10 -0.04 6.97 6.81 1oqaA12 GLN 93 HE22 -0.13 -0.04 0.05 -0.04 7.69 7.53 1oqaA12 CYS 94 H -0.08 0.22 0.07 -0.55 8.50 8.15 1oqaA12 CYS 94 HA 0.19 -0.04 0.36 -0.75 4.58 4.33 1oqaA12 CYS 94 HB2 0.17 0.22 0.14 -0.04 2.97 3.46 1oqaA12 CYS 94 HB3 0.15 -0.04 0.17 -0.04 2.97 3.21 1oqaA12 GLN 95 H -0.10 0.10 0.27 -0.55 8.47 8.20 1oqaA12 GLN 95 HA 0.12 0.10 0.49 -0.75 4.36 4.32 1oqaA12 GLN 95 HB2 0.06 -0.03 -0.04 -0.04 2.15 2.09 1oqaA12 GLN 95 HB3 0.20 -0.07 0.05 -0.04 2.02 2.16 1oqaA12 GLN 95 HG2 -0.19 0.20 0.06 -0.04 2.40 2.43 1oqaA12 GLN 95 HG3 -0.08 -0.13 -0.35 -0.04 2.39 1.78 1oqaA12 GLN 95 HE21 -0.03 -0.05 -0.18 -0.04 6.97 6.66 1oqaA12 GLN 95 HE22 -0.09 0.45 -0.05 -0.04 7.69 7.95 1oqaA12 GLU 96 H 0.20 0.11 0.11 -0.55 8.60 8.47 1oqaA12 GLU 96 HA 0.20 0.14 0.48 -0.75 4.29 4.36 1oqaA12 GLU 96 HB2 0.05 -0.14 0.03 -0.04 2.09 1.98 1oqaA12 GLU 96 HB3 0.08 0.12 0.09 -0.04 1.99 2.23 1oqaA12 GLU 96 HG2 0.11 -0.03 0.11 -0.04 2.34 2.49 1oqaA12 GLU 96 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.21 1oqaA12 LEU 97 H 0.05 0.19 0.18 -0.55 8.37 8.25 1oqaA12 LEU 97 HA -0.00 0.17 0.58 -0.75 4.35 4.34 1oqaA12 LEU 97 HB2 -0.18 0.02 0.12 -0.04 1.64 1.55 1oqaA12 LEU 97 HB3 -0.23 0.03 -0.10 -0.04 1.64 1.30 1oqaA12 LEU 97 HG -1.39 -0.02 -0.08 -0.04 1.64 0.10 1oqaA12 LEU 97 HD13 -0.40 0.05 -0.05 -0.04 0.93 0.50 1oqaA12 LEU 97 HD23 -0.61 0.01 -0.08 -0.04 0.89 0.17 1oqaA12 ASP 98 H -0.03 0.10 0.04 -0.55 8.40 7.97 1oqaA12 ASP 98 HA -0.05 0.12 0.38 -0.75 4.63 4.32 1oqaA12 ASP 98 HB2 -0.04 -0.01 0.12 -0.04 2.71 2.74 1oqaA12 ASP 98 HB3 -0.04 0.04 -0.07 -0.04 2.70 2.59 1oqaA12 THR 99 H -0.09 0.04 -0.81 -0.55 8.28 6.87 1oqaA12 THR 99 HA -0.22 0.13 0.44 -0.75 4.39 3.99 1oqaA12 THR 99 HB -0.99 0.02 -0.04 -0.04 4.32 3.26 1oqaA12 THR 99 HG23 -0.15 -0.01 -0.03 -0.04 1.22 1.00 1oqaA12 TYR 100 H -0.04 0.50 -0.35 -0.55 8.29 7.85 1oqaA12 TYR 100 HA 0.06 0.19 0.75 -0.75 4.56 4.80 1oqaA12 TYR 100 HB2 0.16 0.03 0.05 -0.04 3.06 3.26 1oqaA12 TYR 100 HB3 0.12 -0.17 0.17 -0.04 2.98 3.07 1oqaA12 TYR 100 HD2 0.22 0.07 -0.05 -0.04 7.15 7.34 1oqaA12 TYR 100 HE2 0.13 0.02 -0.09 -0.04 6.85 6.87 1oqaA12 LEU 101 H 0.01 0.11 -0.08 -0.55 8.37 7.86 1oqaA12 LEU 101 HA 0.01 0.27 0.86 -0.75 4.35 4.75 1oqaA12 LEU 101 HB2 -0.04 -0.09 0.07 -0.04 1.64 1.54 1oqaA12 LEU 101 HB3 -0.03 0.10 -0.02 -0.04 1.64 1.65 1oqaA12 LEU 101 HG -0.08 0.18 -0.04 -0.04 1.64 1.66 1oqaA12 LEU 101 HD13 -0.10 -0.07 -0.27 -0.04 0.93 0.46 1oqaA12 LEU 101 HD23 -0.06 -0.08 0.13 -0.04 0.89 0.84 1oqaA12 ILE 102 H -0.01 0.26 0.25 -0.55 8.25 8.20 1oqaA12 ILE 102 HA 0.01 0.05 0.48 -0.75 4.18 3.96 1oqaA12 ILE 102 HB -0.03 0.08 0.08 -0.04 1.89 1.98 1oqaA12 ILE 102 HG12 -0.06 -0.11 0.13 -0.04 1.49 1.42 1oqaA12 ILE 102 HG13 -0.04 -0.03 0.24 -0.04 1.21 1.34 1oqaA12 ILE 102 HG23 0.02 -0.03 0.00 -0.04 0.93 0.88 1oqaA12 ILE 102 HD13 -0.07 0.00 -0.01 -0.04 0.88 0.77 1oqaA12 PRO 103 HA -0.01 0.10 0.39 -0.51 4.44 4.41 1oqaA12 PRO 103 HB2 -0.01 -0.04 -0.00 -0.04 2.28 2.19 1oqaA12 PRO 103 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 1oqaA12 PRO 103 HG2 -0.02 0.03 -0.04 -0.04 2.03 1.96 1oqaA12 PRO 103 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 1oqaA12 PRO 103 HD2 -0.01 0.02 0.20 -0.04 3.68 3.84 1oqaA12 PRO 103 HD3 -0.00 0.20 0.21 -0.04 3.65 4.02 1oqaA12 GLN 104 H -0.00 0.03 0.04 -0.55 8.47 7.99 1oqaA12 GLN 104 HA -0.01 0.17 0.75 -0.75 4.36 4.51 1oqaA12 GLN 104 HB2 -0.02 0.07 -0.19 -0.04 2.15 1.97 1oqaA12 GLN 104 HB3 -0.00 -0.06 0.11 -0.04 2.02 2.02 1oqaA12 GLN 104 HG2 -0.01 -0.00 -0.05 -0.04 2.40 2.30 1oqaA12 GLN 104 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 1oqaA12 GLN 104 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1oqaA12 GLN 104 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.60 1oqaA12 ILE 105 H 0.01 0.15 0.10 -0.55 8.25 7.95 1oqaA12 ILE 105 HA 0.03 0.20 0.72 -0.75 4.18 4.38 1oqaA12 ILE 105 HB 0.02 0.07 -0.15 -0.04 1.89 1.78 1oqaA12 ILE 105 HG12 0.05 -0.03 -0.15 -0.04 1.49 1.32 1oqaA12 ILE 105 HG13 0.06 0.07 -0.18 -0.04 1.21 1.12 1oqaA12 ILE 105 HG23 0.02 -0.01 0.05 -0.04 0.93 0.95 1oqaA12 ILE 105 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.85 1oqaA12 PRO 106 HA 0.03 0.00 0.36 -0.51 4.44 4.32 1oqaA12 PRO 106 HB2 0.02 0.03 0.22 -0.04 2.28 2.51 1oqaA12 PRO 106 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1oqaA12 PRO 106 HG2 0.01 0.05 0.08 -0.04 2.03 2.14 1oqaA12 PRO 106 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1oqaA12 PRO 106 HD2 0.03 0.13 0.15 -0.04 3.68 3.95 1oqaA12 PRO 106 HD3 0.02 0.12 0.03 -0.04 3.65 3.78 1oqaA12 HIS 107 H 0.09 0.22 0.32 -0.55 8.41 8.50 1oqaA12 HIS 107 HA 0.02 -0.03 0.44 -0.75 4.63 4.31 1oqaA12 HIS 107 HB2 0.01 0.19 -0.31 -0.04 3.26 3.11 1oqaA12 HIS 107 HB3 0.03 0.02 -0.02 -0.04 3.20 3.18 1oqaA12 HIS 107 HD2 0.01 0.04 0.00 -0.04 6.97 6.97 1oqaA12 HIS 107 HE1 0.12 -0.13 -0.00 -0.04 7.75 7.69 1oqaA12 SER 108 H 0.07 0.17 0.01 -0.55 8.46 8.17 1oqaA12 SER 108 HA 0.17 0.18 0.77 -0.75 4.49 4.86 1oqaA12 SER 108 HB2 0.07 -0.01 0.16 -0.04 3.95 4.13 1oqaA12 SER 108 HB3 0.06 0.04 0.09 -0.04 3.93 4.08 1oqaA12 HIS 109 H 0.34 0.17 -0.07 -0.55 8.41 8.30 1oqaA12 HIS 109 HA 0.09 0.20 0.76 -0.75 4.63 4.93 1oqaA12 HIS 109 HB2 0.18 -0.06 -0.15 -0.04 3.26 3.19 1oqaA12 HIS 109 HB3 0.24 -0.03 0.07 -0.04 3.20 3.43 1oqaA12 HIS 109 HD2 0.01 0.14 0.09 -0.04 6.97 7.16 1oqaA12 HIS 109 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.72 1oqaA12 TYR 110 H 0.39 0.10 0.04 -0.55 8.29 8.27 1oqaA12 TYR 110 HA 0.03 0.17 0.32 -0.75 4.56 4.33 1oqaA12 TYR 110 HB2 0.07 0.00 0.07 -0.04 3.06 3.16 1oqaA12 TYR 110 HB3 -0.03 0.02 0.08 -0.04 2.98 3.01 1oqaA12 TYR 110 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1oqaA12 TYR 110 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82