============================================================================= 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 -5.962 -10.026 -5.102 -99.200 -91.000 TYR 16 0.840 -1.752 5.558 3.901 -99.200 -91.000 PHE 19 1.000 -4.767 4.749 -5.603 -99.200 -91.000 TRP 29 1.040 -16.532 -3.531 -5.964 -99.200 -91.000 TRP6 29 1.020 -16.209 -2.958 -8.230 -99.200 -91.000 PHE 45 1.000 -1.521 -4.294 5.668 -99.200 -91.000 HIS 52 0.900 1.522 -11.855 0.978 -99.200 -91.000 TRP 62 1.040 0.151 10.769 -1.588 -99.200 -91.000 TRP6 62 1.020 0.389 11.241 0.711 -99.200 -91.000 PHE 68 1.000 4.213 7.710 -2.452 -99.200 -91.000 HIS 69 0.900 10.851 11.428 -1.499 -99.200 -91.000 TRP 84 1.040 -1.029 -6.752 -7.657 -99.200 -91.000 TRP6 84 1.020 -2.506 -6.999 -5.832 -99.200 -91.000 TYR 92 0.840 -11.826 -12.708 -10.988 -99.200 -91.000 TYR 100 0.840 1.549 -3.571 -12.548 -99.200 -91.000 HIS 107 0.900 23.652 2.505 -5.968 -99.200 -91.000 HIS 109 0.900 27.186 -1.342 -2.569 -99.200 -91.000 TYR 110 0.840 21.132 -8.574 -4.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqaA9 GLY 1 HA2 0.02 -0.09 0.19 -0.51 4.01 3.62 1oqaA9 GLY 1 HA3 0.03 0.00 0.18 -0.51 4.01 3.71 1oqaA9 SER 2 H 0.02 0.09 0.07 -0.55 8.46 8.09 1oqaA9 SER 2 HA 0.01 -0.02 0.31 -0.75 4.49 4.04 1oqaA9 SER 2 HB2 0.02 0.21 0.24 -0.04 3.95 4.38 1oqaA9 SER 2 HB3 0.02 -0.05 0.13 -0.04 3.93 3.99 1oqaA9 GLN 3 H 0.02 0.10 -0.07 -0.55 8.47 7.97 1oqaA9 GLN 3 HA 0.01 0.14 0.80 -0.75 4.36 4.57 1oqaA9 GLN 3 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 1oqaA9 GLN 3 HB3 0.02 0.02 -0.06 -0.04 2.02 1.96 1oqaA9 GLN 3 HG2 0.03 0.12 -0.29 -0.04 2.40 2.23 1oqaA9 GLN 3 HG3 0.02 -0.01 -0.18 -0.04 2.39 2.18 1oqaA9 GLN 3 HE21 0.05 0.10 -0.01 -0.04 6.97 7.06 1oqaA9 GLN 3 HE22 0.05 -0.05 0.01 -0.04 7.69 7.66 1oqaA9 ASP 4 H -0.00 0.19 0.06 -0.55 8.40 8.10 1oqaA9 ASP 4 HA -0.01 0.15 0.66 -0.75 4.63 4.68 1oqaA9 ASP 4 HB2 -0.01 0.02 0.06 -0.04 2.71 2.74 1oqaA9 ASP 4 HB3 -0.03 -0.02 0.03 -0.04 2.70 2.64 1oqaA9 ARG 5 H -0.03 -0.03 -0.00 -0.55 8.46 7.84 1oqaA9 ARG 5 HA -0.04 0.19 0.64 -0.75 4.34 4.38 1oqaA9 ARG 5 HB2 -0.08 -0.09 -0.17 -0.04 1.90 1.52 1oqaA9 ARG 5 HB3 -0.15 -0.03 0.11 -0.04 1.80 1.69 1oqaA9 ARG 5 HG2 -0.06 0.09 0.14 -0.04 1.67 1.80 1oqaA9 ARG 5 HG3 -0.08 -0.06 -0.01 -0.04 1.67 1.48 1oqaA9 ARG 5 HD2 -0.16 -0.00 -0.07 -0.04 3.22 2.95 1oqaA9 ARG 5 HD3 -0.08 0.07 -0.02 -0.04 3.22 3.14 1oqaA9 LYS 6 H -0.13 0.04 0.12 -0.55 8.42 7.90 1oqaA9 LYS 6 HA -0.11 0.07 0.37 -0.75 4.32 3.89 1oqaA9 LYS 6 HB2 0.00 0.08 0.00 -0.04 1.87 1.91 1oqaA9 LYS 6 HB3 -0.02 0.05 -0.41 -0.04 1.79 1.36 1oqaA9 LYS 6 HG2 -0.03 -0.29 -0.19 -0.04 1.46 0.91 1oqaA9 LYS 6 HG3 0.01 0.04 -0.22 -0.04 1.46 1.25 1oqaA9 LYS 6 HD2 0.01 -0.06 -0.29 -0.04 1.69 1.31 1oqaA9 LYS 6 HD3 0.00 0.08 -0.01 -0.04 1.68 1.72 1oqaA9 LYS 6 HE2 0.02 0.12 0.06 -0.04 2.99 3.15 1oqaA9 LYS 6 HE3 0.01 -0.02 0.13 -0.04 2.99 3.07 1oqaA9 ILE 7 H -0.12 0.21 0.28 -0.55 8.25 8.07 1oqaA9 ILE 7 HA -0.06 0.26 0.84 -0.75 4.18 4.46 1oqaA9 ILE 7 HB -0.09 -0.15 -0.05 -0.04 1.89 1.56 1oqaA9 ILE 7 HG12 0.05 0.03 0.00 -0.04 1.49 1.54 1oqaA9 ILE 7 HG13 -0.64 0.06 0.10 -0.04 1.21 0.69 1oqaA9 ILE 7 HG23 -0.10 0.05 -0.38 -0.04 0.93 0.46 1oqaA9 ILE 7 HD13 -0.63 -0.02 -0.26 -0.04 0.88 -0.07 1oqaA9 PHE 8 H -0.02 0.65 0.31 -0.55 8.34 8.73 1oqaA9 PHE 8 HA 0.06 0.14 0.66 -0.75 4.62 4.74 1oqaA9 PHE 8 HB2 0.04 -0.04 -0.28 -0.04 3.15 2.83 1oqaA9 PHE 8 HB3 0.09 -0.02 -0.34 -0.04 3.06 2.75 1oqaA9 PHE 8 HD2 0.05 0.02 -0.19 -0.04 7.28 7.13 1oqaA9 PHE 8 HE2 -0.20 -0.05 -0.10 -0.04 7.38 6.99 1oqaA9 PHE 8 HZ -1.33 -0.04 -0.14 -0.04 7.32 5.77 1oqaA9 ARG 9 H 0.15 0.05 0.09 -0.55 8.46 8.20 1oqaA9 ARG 9 HA 0.08 -0.04 0.32 -0.75 4.34 3.96 1oqaA9 ARG 9 HB2 0.05 0.12 -0.18 -0.04 1.90 1.85 1oqaA9 ARG 9 HB3 0.08 0.14 -0.12 -0.04 1.80 1.86 1oqaA9 ARG 9 HG2 0.05 0.01 -0.17 -0.04 1.67 1.52 1oqaA9 ARG 9 HG3 0.04 -0.03 -0.06 -0.04 1.67 1.58 1oqaA9 ARG 9 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 1oqaA9 ARG 9 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.10 1oqaA9 GLY 10 H 0.10 0.18 -0.01 -0.55 8.43 8.15 1oqaA9 GLY 10 HA2 0.07 -0.02 0.40 -0.51 4.01 3.95 1oqaA9 GLY 10 HA3 0.06 0.29 0.58 -0.51 4.01 4.43 1oqaA9 LEU 11 H 0.10 0.28 0.08 -0.55 8.37 8.28 1oqaA9 LEU 11 HA 0.04 0.05 0.75 -0.75 4.35 4.44 1oqaA9 LEU 11 HB2 0.11 -0.05 -0.47 -0.04 1.64 1.18 1oqaA9 LEU 11 HB3 -0.04 -0.13 -0.16 -0.04 1.64 1.27 1oqaA9 LEU 11 HG 0.01 0.09 0.09 -0.04 1.64 1.79 1oqaA9 LEU 11 HD13 -0.24 0.03 -0.15 -0.04 0.93 0.52 1oqaA9 LEU 11 HD23 -0.24 -0.05 -0.10 -0.04 0.89 0.46 1oqaA9 GLU 12 H -0.03 0.77 0.19 -0.55 8.60 8.98 1oqaA9 GLU 12 HA 0.13 0.21 0.93 -0.75 4.29 4.81 1oqaA9 GLU 12 HB2 0.08 -0.05 -0.21 -0.04 2.09 1.87 1oqaA9 GLU 12 HB3 0.33 -0.04 0.05 -0.04 1.99 2.29 1oqaA9 GLU 12 HG2 0.28 -0.05 -0.12 -0.04 2.34 2.40 1oqaA9 GLU 12 HG3 0.16 0.16 0.00 -0.04 2.34 2.62 1oqaA9 ILE 13 H 0.15 0.43 0.17 -0.55 8.25 8.45 1oqaA9 ILE 13 HA 0.13 0.42 0.95 -0.75 4.18 4.93 1oqaA9 ILE 13 HB 0.19 -0.05 -0.07 -0.04 1.89 1.92 1oqaA9 ILE 13 HG12 -0.04 0.04 -0.20 -0.04 1.49 1.25 1oqaA9 ILE 13 HG13 -0.03 -0.03 -0.69 -0.04 1.21 0.42 1oqaA9 ILE 13 HG23 0.14 0.01 -0.31 -0.04 0.93 0.72 1oqaA9 ILE 13 HD13 0.11 -0.00 -0.18 -0.04 0.88 0.76 1oqaA9 CYS 14 H 0.24 0.41 0.25 -0.55 8.50 8.85 1oqaA9 CYS 14 HA 0.16 0.17 0.98 -0.75 4.58 5.14 1oqaA9 CYS 14 HB2 0.11 0.03 -0.12 -0.04 2.97 2.95 1oqaA9 CYS 14 HB3 0.04 0.10 -0.09 -0.04 2.97 2.98 1oqaA9 CYS 15 H 0.20 0.26 0.11 -0.55 8.50 8.52 1oqaA9 CYS 15 HA 0.39 0.11 0.88 -0.75 4.58 5.20 1oqaA9 CYS 15 HB2 0.36 0.02 -0.08 -0.04 2.97 3.23 1oqaA9 CYS 15 HB3 0.19 -0.03 -0.06 -0.04 2.97 3.02 1oqaA9 TYR 16 H 0.41 0.39 0.14 -0.55 8.29 8.69 1oqaA9 TYR 16 HA 0.13 0.11 0.78 -0.75 4.56 4.83 1oqaA9 TYR 16 HB2 0.18 0.10 0.17 -0.04 3.06 3.48 1oqaA9 TYR 16 HB3 0.33 -0.06 0.02 -0.04 2.98 3.23 1oqaA9 TYR 16 HD2 0.21 0.00 -0.11 -0.04 7.15 7.22 1oqaA9 TYR 16 HE2 0.09 0.04 0.00 -0.04 6.85 6.95 1oqaA9 GLY 17 H -0.21 0.14 0.13 -0.55 8.43 7.94 1oqaA9 GLY 17 HA2 -0.59 0.09 0.36 -0.51 4.01 3.36 1oqaA9 GLY 17 HA3 -0.25 0.05 0.58 -0.51 4.01 3.88 1oqaA9 PRO 18 HA 0.07 0.06 0.37 -0.51 4.44 4.43 1oqaA9 PRO 18 HB2 -0.00 0.08 -0.10 -0.04 2.28 2.22 1oqaA9 PRO 18 HB3 -0.06 0.03 0.05 -0.04 2.02 2.00 1oqaA9 PRO 18 HG2 -0.08 0.04 -0.10 -0.04 2.03 1.85 1oqaA9 PRO 18 HG3 -0.15 0.10 0.07 -0.04 2.03 2.01 1oqaA9 PRO 18 HD2 -0.41 0.01 0.04 -0.04 3.68 3.28 1oqaA9 PRO 18 HD3 -0.42 0.11 0.16 -0.04 3.65 3.45 1oqaA9 PHE 19 H 0.06 0.07 -0.62 -0.55 8.34 7.30 1oqaA9 PHE 19 HA 0.07 0.10 0.31 -0.75 4.62 4.35 1oqaA9 PHE 19 HB2 0.03 0.07 -0.19 -0.04 3.15 3.03 1oqaA9 PHE 19 HB3 0.04 -0.00 0.05 -0.04 3.06 3.11 1oqaA9 PHE 19 HD2 0.06 0.06 -0.26 -0.04 7.28 7.10 1oqaA9 PHE 19 HE2 0.12 -0.07 -0.14 -0.04 7.38 7.25 1oqaA9 PHE 19 HZ 0.15 -0.04 -0.15 -0.04 7.32 7.24 1oqaA9 THR 20 H 0.21 0.21 0.37 -0.55 8.28 8.52 1oqaA9 THR 20 HA 0.07 0.15 0.70 -0.75 4.39 4.55 1oqaA9 THR 20 HB 0.09 0.05 -0.13 -0.04 4.32 4.30 1oqaA9 THR 20 HG23 0.09 -0.01 0.04 -0.04 1.22 1.30 1oqaA9 ASN 21 H 0.07 -0.07 0.20 -0.55 8.53 8.17 1oqaA9 ASN 21 HA 0.02 0.28 1.00 -0.75 4.76 5.30 1oqaA9 ASN 21 HB2 0.01 -0.16 0.19 -0.04 2.88 2.89 1oqaA9 ASN 21 HB3 0.00 0.07 0.06 -0.04 2.79 2.87 1oqaA9 ASN 21 HD21 0.01 0.06 0.06 -0.04 7.03 7.12 1oqaA9 ASN 21 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1oqaA9 MET 22 H 0.00 0.04 0.13 -0.55 8.47 8.09 1oqaA9 MET 22 HA 0.00 0.14 0.51 -0.75 4.52 4.42 1oqaA9 MET 22 HB2 -0.02 -0.07 0.24 -0.04 2.15 2.26 1oqaA9 MET 22 HB3 -0.01 0.27 0.08 -0.04 2.03 2.33 1oqaA9 MET 22 HG2 -0.02 -0.06 -0.01 -0.04 2.63 2.50 1oqaA9 MET 22 HG3 -0.03 0.02 0.04 -0.04 2.56 2.56 1oqaA9 MET 22 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.03 1oqaA9 PRO 23 HA -0.07 0.14 0.58 -0.51 4.44 4.58 1oqaA9 PRO 23 HB2 -0.34 0.03 0.12 -0.04 2.28 2.05 1oqaA9 PRO 23 HB3 -0.12 0.07 0.09 -0.04 2.02 2.03 1oqaA9 PRO 23 HG2 -0.76 0.12 -0.16 -0.04 2.03 1.19 1oqaA9 PRO 23 HG3 -0.13 0.01 0.05 -0.04 2.03 1.92 1oqaA9 PRO 23 HD2 0.02 0.32 0.01 -0.04 3.68 3.99 1oqaA9 PRO 23 HD3 0.01 -0.18 0.25 -0.04 3.65 3.69 1oqaA9 THR 24 H -0.05 0.16 -0.56 -0.55 8.28 7.28 1oqaA9 THR 24 HA -0.03 0.13 0.38 -0.75 4.39 4.12 1oqaA9 THR 24 HB 0.02 0.06 -0.07 -0.04 4.32 4.29 1oqaA9 THR 24 HG23 0.07 0.03 -0.02 -0.04 1.22 1.26 1oqaA9 ASP 25 H -0.01 0.18 -0.10 -0.55 8.40 7.92 1oqaA9 ASP 25 HA 0.05 0.20 0.65 -0.75 4.63 4.78 1oqaA9 ASP 25 HB2 -0.01 0.01 0.08 -0.04 2.71 2.75 1oqaA9 ASP 25 HB3 -0.02 0.06 -0.05 -0.04 2.70 2.64 1oqaA9 GLN 26 H 0.01 0.01 -0.25 -0.55 8.47 7.69 1oqaA9 GLN 26 HA 0.20 0.17 0.53 -0.75 4.36 4.50 1oqaA9 GLN 26 HB2 -0.00 0.02 0.14 -0.04 2.15 2.26 1oqaA9 GLN 26 HB3 0.05 0.02 0.01 -0.04 2.02 2.05 1oqaA9 GLN 26 HG2 0.26 0.02 0.07 -0.04 2.40 2.71 1oqaA9 GLN 26 HG3 -0.08 0.04 0.02 -0.04 2.39 2.33 1oqaA9 GLN 26 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.90 1oqaA9 GLN 26 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1oqaA9 LEU 27 H 0.00 0.56 -0.19 -0.55 8.37 8.19 1oqaA9 LEU 27 HA 0.02 0.07 0.50 -0.75 4.35 4.19 1oqaA9 LEU 27 HB2 -0.25 0.02 0.12 -0.04 1.64 1.49 1oqaA9 LEU 27 HB3 -0.07 0.06 0.08 -0.04 1.64 1.66 1oqaA9 LEU 27 HG 0.07 -0.01 -0.16 -0.04 1.64 1.50 1oqaA9 LEU 27 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 1oqaA9 LEU 27 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 1oqaA9 GLU 28 H 0.08 0.31 -0.24 -0.55 8.60 8.21 1oqaA9 GLU 28 HA 0.12 0.06 0.35 -0.75 4.29 4.07 1oqaA9 GLU 28 HB2 0.12 -0.05 0.08 -0.04 2.09 2.19 1oqaA9 GLU 28 HB3 0.11 0.06 0.14 -0.04 1.99 2.25 1oqaA9 GLU 28 HG2 0.08 0.17 0.23 -0.04 2.34 2.77 1oqaA9 GLU 28 HG3 0.14 0.03 0.03 -0.04 2.34 2.51 1oqaA9 TRP 29 H 0.28 0.16 -0.68 -0.55 7.97 7.18 1oqaA9 TRP 29 HA 0.02 0.08 0.43 -0.75 4.62 4.39 1oqaA9 TRP 29 HB2 -0.01 0.04 0.11 -0.04 3.23 3.33 1oqaA9 TRP 29 HB3 -0.02 0.04 0.18 -0.04 3.23 3.38 1oqaA9 TRP 29 HD1 -0.00 -0.00 -0.01 -0.04 7.22 7.17 1oqaA9 TRP 29 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.12 1oqaA9 TRP 29 HE3 -0.05 0.18 0.13 -0.04 7.59 7.82 1oqaA9 TRP 29 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 1oqaA9 TRP 29 HZ3 -0.06 -0.03 -0.00 -0.04 7.13 7.00 1oqaA9 TRP 29 HH2 -0.05 0.00 -0.02 -0.04 7.19 7.08 1oqaA9 MET 30 H 0.02 0.39 -0.19 -0.55 8.47 8.14 1oqaA9 MET 30 HA -1.02 0.08 0.37 -0.75 4.52 3.19 1oqaA9 MET 30 HB2 -0.15 0.04 0.14 -0.04 2.15 2.14 1oqaA9 MET 30 HB3 -0.36 0.03 0.01 -0.04 2.03 1.66 1oqaA9 MET 30 HG2 -0.82 -0.04 0.06 -0.04 2.63 1.78 1oqaA9 MET 30 HG3 0.04 0.17 0.11 -0.04 2.56 2.83 1oqaA9 MET 30 HE3 -0.04 -0.03 -0.10 -0.04 2.10 1.89 1oqaA9 VAL 31 H -0.02 0.50 -0.24 -0.55 8.24 7.93 1oqaA9 VAL 31 HA 0.17 0.03 0.33 -0.75 4.13 3.91 1oqaA9 VAL 31 HB 0.31 -0.08 -0.13 -0.04 2.12 2.18 1oqaA9 VAL 31 HG13 0.26 -0.00 -0.08 -0.04 0.97 1.11 1oqaA9 VAL 31 HG23 0.14 0.03 -0.06 -0.04 0.95 1.01 1oqaA9 GLN 32 H 0.03 0.46 -0.39 -0.55 8.47 8.03 1oqaA9 GLN 32 HA 0.09 0.35 0.25 -0.75 4.36 4.29 1oqaA9 GLN 32 HB2 0.07 0.17 0.27 -0.04 2.15 2.63 1oqaA9 GLN 32 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.02 1oqaA9 GLN 32 HG2 0.10 0.03 0.06 -0.04 2.40 2.55 1oqaA9 GLN 32 HG3 0.11 -0.06 0.04 -0.04 2.39 2.44 1oqaA9 GLN 32 HE21 0.09 -0.13 0.08 -0.04 6.97 6.97 1oqaA9 GLN 32 HE22 0.08 0.02 0.05 -0.04 7.69 7.79 1oqaA9 LEU 33 H -0.25 0.42 -0.47 -0.55 8.37 7.53 1oqaA9 LEU 33 HA -0.12 0.04 0.48 -0.75 4.35 3.99 1oqaA9 LEU 33 HB2 -0.67 0.10 0.22 -0.04 1.64 1.25 1oqaA9 LEU 33 HB3 -0.42 -0.03 0.03 -0.04 1.64 1.17 1oqaA9 LEU 33 HG -0.53 -0.05 0.01 -0.04 1.64 1.03 1oqaA9 LEU 33 HD13 -0.05 -0.01 0.09 -0.04 0.93 0.92 1oqaA9 LEU 33 HD23 -0.42 -0.00 -0.07 -0.04 0.89 0.35 1oqaA9 CYS 34 H -0.16 0.41 -0.44 -0.55 8.50 7.76 1oqaA9 CYS 34 HA -0.12 0.10 0.76 -0.75 4.58 4.57 1oqaA9 CYS 34 HB2 -0.62 0.13 0.16 -0.04 2.97 2.59 1oqaA9 CYS 34 HB3 -1.57 -0.17 0.10 -0.04 2.97 1.29 1oqaA9 GLY 35 H 0.02 0.48 -0.36 -0.55 8.43 8.03 1oqaA9 GLY 35 HA2 0.07 0.15 0.36 -0.51 4.01 4.07 1oqaA9 GLY 35 HA3 0.12 -0.19 0.95 -0.51 4.01 4.38 1oqaA9 ALA 36 H 0.41 0.19 -0.21 -0.55 8.40 8.25 1oqaA9 ALA 36 HA 0.17 -0.03 0.33 -0.75 4.34 4.06 1oqaA9 ALA 36 HB3 0.23 -0.04 -0.22 -0.04 1.41 1.34 1oqaA9 SER 37 H 0.12 0.22 0.03 -0.55 8.46 8.28 1oqaA9 SER 37 HA 0.10 0.18 0.92 -0.75 4.49 4.93 1oqaA9 SER 37 HB2 0.09 0.14 0.09 -0.04 3.95 4.24 1oqaA9 SER 37 HB3 0.10 -0.07 -0.06 -0.04 3.93 3.86 1oqaA9 VAL 38 H 0.10 0.18 0.12 -0.55 8.24 8.09 1oqaA9 VAL 38 HA 0.12 0.17 0.58 -0.75 4.13 4.25 1oqaA9 VAL 38 HB 0.11 0.03 0.10 -0.04 2.12 2.31 1oqaA9 VAL 38 HG13 0.08 -0.01 0.09 -0.04 0.97 1.08 1oqaA9 VAL 38 HG23 0.09 -0.00 -0.08 -0.04 0.95 0.92 1oqaA9 VAL 39 H 0.13 0.37 0.11 -0.55 8.24 8.29 1oqaA9 VAL 39 HA 0.05 0.10 0.67 -0.75 4.13 4.19 1oqaA9 VAL 39 HB 0.00 -0.04 -0.12 -0.04 2.12 1.92 1oqaA9 VAL 39 HG13 -0.32 -0.03 -0.16 -0.04 0.97 0.42 1oqaA9 VAL 39 HG23 0.36 0.01 -0.29 -0.04 0.95 0.99 1oqaA9 LYS 40 H 0.01 0.20 0.12 -0.55 8.42 8.19 1oqaA9 LYS 40 HA 0.04 0.06 0.36 -0.75 4.32 4.03 1oqaA9 LYS 40 HB2 -0.00 -0.05 0.11 -0.04 1.87 1.88 1oqaA9 LYS 40 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1oqaA9 LYS 40 HG2 0.02 0.05 0.09 -0.04 1.46 1.58 1oqaA9 LYS 40 HG3 0.01 0.02 0.03 -0.04 1.46 1.49 1oqaA9 LYS 40 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1oqaA9 LYS 40 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1oqaA9 LYS 40 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1oqaA9 LYS 40 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1oqaA9 GLU 41 H -0.08 0.08 -0.10 -0.55 8.60 7.95 1oqaA9 GLU 41 HA 0.02 0.27 0.79 -0.75 4.29 4.61 1oqaA9 GLU 41 HB2 -0.06 -0.00 -0.04 -0.04 2.09 1.94 1oqaA9 GLU 41 HB3 -0.05 -0.12 0.12 -0.04 1.99 1.90 1oqaA9 GLU 41 HG2 0.02 -0.00 -0.51 -0.04 2.34 1.81 1oqaA9 GLU 41 HG3 0.01 0.04 -0.08 -0.04 2.34 2.26 1oqaA9 LEU 42 H -0.16 0.20 0.11 -0.55 8.37 7.98 1oqaA9 LEU 42 HA -0.69 0.16 0.46 -0.75 4.35 3.53 1oqaA9 LEU 42 HB2 -0.15 0.08 0.09 -0.04 1.64 1.61 1oqaA9 LEU 42 HB3 -0.13 -0.04 0.08 -0.04 1.64 1.50 1oqaA9 LEU 42 HG -0.36 -0.07 0.06 -0.04 1.64 1.23 1oqaA9 LEU 42 HD13 -0.25 0.05 -0.15 -0.04 0.93 0.54 1oqaA9 LEU 42 HD23 -0.36 0.01 -0.05 -0.04 0.89 0.45 1oqaA9 SER 43 H -0.15 0.07 -0.03 -0.55 8.46 7.81 1oqaA9 SER 43 HA -0.06 0.19 0.47 -0.75 4.49 4.35 1oqaA9 SER 43 HB2 -0.05 -0.04 0.09 -0.04 3.95 3.92 1oqaA9 SER 43 HB3 -0.04 0.02 -0.06 -0.04 3.93 3.80 1oqaA9 SER 44 H -0.28 0.00 -0.95 -0.55 8.46 6.68 1oqaA9 SER 44 HA -0.05 0.13 0.34 -0.75 4.49 4.15 1oqaA9 SER 44 HB2 -0.19 0.11 -0.01 -0.04 3.95 3.82 1oqaA9 SER 44 HB3 -0.07 0.01 -0.03 -0.04 3.93 3.80 1oqaA9 PHE 45 H -0.36 0.21 -0.51 -0.55 8.34 7.13 1oqaA9 PHE 45 HA 0.01 -0.08 0.29 -0.75 4.62 4.08 1oqaA9 PHE 45 HB2 -0.01 0.09 0.03 -0.04 3.15 3.22 1oqaA9 PHE 45 HB3 -0.01 -0.08 -0.03 -0.04 3.06 2.90 1oqaA9 PHE 45 HD2 -0.01 -0.04 -0.02 -0.04 7.28 7.17 1oqaA9 PHE 45 HE2 -0.03 -0.11 -0.15 -0.04 7.38 7.05 1oqaA9 PHE 45 HZ -0.04 0.08 0.01 -0.04 7.32 7.33 1oqaA9 THR 46 H 0.17 0.07 0.13 -0.55 8.28 8.09 1oqaA9 THR 46 HA 0.06 0.14 0.35 -0.75 4.39 4.19 1oqaA9 THR 46 HB 0.06 -0.12 0.02 -0.04 4.32 4.24 1oqaA9 THR 46 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 1oqaA9 LEU 47 H 0.07 -0.02 -0.30 -0.55 8.37 7.58 1oqaA9 LEU 47 HA -0.01 0.05 0.24 -0.75 4.35 3.87 1oqaA9 LEU 47 HB2 0.04 0.24 -0.25 -0.04 1.64 1.62 1oqaA9 LEU 47 HB3 0.01 -0.03 0.23 -0.04 1.64 1.81 1oqaA9 LEU 47 HG 0.09 -0.11 -0.14 -0.04 1.64 1.43 1oqaA9 LEU 47 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 1oqaA9 LEU 47 HD23 0.00 0.00 0.04 -0.04 0.89 0.90 1oqaA9 GLY 48 H 0.01 -0.12 -0.42 -0.55 8.43 7.36 1oqaA9 GLY 48 HA2 -0.00 0.19 0.44 -0.51 4.01 4.13 1oqaA9 GLY 48 HA3 0.01 -0.13 0.28 -0.51 4.01 3.65 1oqaA9 THR 49 H -0.00 -0.01 0.13 -0.55 8.28 7.85 1oqaA9 THR 49 HA -0.03 0.30 0.93 -0.75 4.39 4.84 1oqaA9 THR 49 HB -0.00 -0.01 0.03 -0.04 4.32 4.29 1oqaA9 THR 49 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 1oqaA9 GLY 50 H 0.00 -0.07 0.08 -0.55 8.43 7.90 1oqaA9 GLY 50 HA2 0.01 0.28 0.76 -0.51 4.01 4.55 1oqaA9 GLY 50 HA3 0.02 -0.00 0.36 -0.51 4.01 3.88 1oqaA9 VAL 51 H -0.01 0.22 -0.73 -0.55 8.24 7.17 1oqaA9 VAL 51 HA 0.04 0.34 0.35 -0.75 4.13 4.10 1oqaA9 VAL 51 HB 0.01 -0.17 -0.17 -0.04 2.12 1.75 1oqaA9 VAL 51 HG13 0.05 -0.02 -0.41 -0.04 0.97 0.54 1oqaA9 VAL 51 HG23 0.04 0.01 -0.35 -0.04 0.95 0.60 1oqaA9 HIS 52 H 0.08 0.50 0.13 -0.55 8.41 8.57 1oqaA9 HIS 52 HA -0.10 0.23 0.84 -0.75 4.63 4.85 1oqaA9 HIS 52 HB2 -0.04 0.11 0.06 -0.04 3.26 3.35 1oqaA9 HIS 52 HB3 -0.10 -0.11 0.09 -0.04 3.20 3.04 1oqaA9 HIS 52 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 1oqaA9 HIS 52 HE1 -0.13 -0.03 0.05 -0.04 7.75 7.60 1oqaA9 PRO 53 HA -0.61 0.07 0.63 -0.51 4.44 4.02 1oqaA9 PRO 53 HB2 -1.03 0.04 -0.00 -0.04 2.28 1.24 1oqaA9 PRO 53 HB3 -0.68 -0.09 0.08 -0.04 2.02 1.30 1oqaA9 PRO 53 HG2 -0.21 0.03 0.20 -0.04 2.03 2.02 1oqaA9 PRO 53 HG3 -0.21 0.07 0.12 -0.04 2.03 1.97 1oqaA9 PRO 53 HD2 -0.26 0.09 0.27 -0.04 3.68 3.75 1oqaA9 PRO 53 HD3 -0.19 0.25 0.22 -0.04 3.65 3.89 1oqaA9 ILE 54 H -0.51 0.81 0.54 -0.55 8.25 8.55 1oqaA9 ILE 54 HA -0.29 0.17 0.85 -0.75 4.18 4.15 1oqaA9 ILE 54 HB -0.25 -0.13 -0.06 -0.04 1.89 1.41 1oqaA9 ILE 54 HG12 -0.27 0.06 -0.53 -0.04 1.49 0.72 1oqaA9 ILE 54 HG13 -0.46 -0.07 -0.18 -0.04 1.21 0.46 1oqaA9 ILE 54 HG23 -0.62 0.03 0.07 -0.04 0.93 0.36 1oqaA9 ILE 54 HD13 -0.47 0.01 -0.13 -0.04 0.88 0.25 1oqaA9 VAL 55 H -0.16 0.81 0.38 -0.55 8.24 8.71 1oqaA9 VAL 55 HA 0.13 0.02 1.00 -0.75 4.13 4.52 1oqaA9 VAL 55 HB -0.01 -0.03 -0.30 -0.04 2.12 1.74 1oqaA9 VAL 55 HG13 0.01 0.01 0.02 -0.04 0.97 0.98 1oqaA9 VAL 55 HG23 0.16 0.04 -0.48 -0.04 0.95 0.63 1oqaA9 VAL 56 H 0.16 0.59 0.44 -0.55 8.24 8.88 1oqaA9 VAL 56 HA 0.15 0.32 1.23 -0.75 4.13 5.07 1oqaA9 VAL 56 HB 0.44 -0.10 0.08 -0.04 2.12 2.50 1oqaA9 VAL 56 HG13 0.44 0.03 -0.01 -0.04 0.97 1.39 1oqaA9 VAL 56 HG23 0.23 -0.00 -0.37 -0.04 0.95 0.77 1oqaA9 VAL 57 H 0.17 0.66 0.41 -0.55 8.24 8.93 1oqaA9 VAL 57 HA 0.02 0.26 0.73 -0.75 4.13 4.38 1oqaA9 VAL 57 HB 0.26 -0.13 0.12 -0.04 2.12 2.33 1oqaA9 VAL 57 HG13 0.36 0.06 -0.05 -0.04 0.97 1.30 1oqaA9 VAL 57 HG23 0.16 0.00 -0.29 -0.04 0.95 0.78 1oqaA9 GLN 58 H -0.09 0.14 0.07 -0.55 8.47 8.04 1oqaA9 GLN 58 HA -0.11 0.09 0.38 -0.75 4.36 3.96 1oqaA9 GLN 58 HB2 -0.34 0.14 0.28 -0.04 2.15 2.19 1oqaA9 GLN 58 HB3 -1.06 -0.07 -0.04 -0.04 2.02 0.80 1oqaA9 GLN 58 HG2 0.07 -0.06 0.02 -0.04 2.40 2.39 1oqaA9 GLN 58 HG3 -0.01 0.10 -0.10 -0.04 2.39 2.34 1oqaA9 GLN 58 HE21 0.26 -0.06 -0.21 -0.04 6.97 6.91 1oqaA9 GLN 58 HE22 0.22 0.02 -0.04 -0.04 7.69 7.85 1oqaA9 PRO 59 HA -0.22 -0.08 0.42 -0.51 4.44 4.05 1oqaA9 PRO 59 HB2 -0.26 0.09 0.23 -0.04 2.28 2.31 1oqaA9 PRO 59 HB3 -0.59 0.01 0.12 -0.04 2.02 1.52 1oqaA9 PRO 59 HG2 -0.42 0.12 0.09 -0.04 2.03 1.78 1oqaA9 PRO 59 HG3 -1.74 0.02 0.12 -0.04 2.03 0.39 1oqaA9 PRO 59 HD2 -0.15 0.18 0.13 -0.04 3.68 3.79 1oqaA9 PRO 59 HD3 -0.21 -0.02 0.17 -0.04 3.65 3.55 1oqaA9 ASP 60 H 0.06 -0.05 0.42 -0.55 8.40 8.28 1oqaA9 ASP 60 HA 0.00 0.11 0.64 -0.75 4.63 4.63 1oqaA9 ASP 60 HB2 0.01 -0.02 -0.35 -0.04 2.71 2.31 1oqaA9 ASP 60 HB3 0.04 0.17 0.08 -0.04 2.70 2.94 1oqaA9 ALA 61 H 0.06 0.29 0.24 -0.55 8.40 8.44 1oqaA9 ALA 61 HA 0.04 0.24 0.90 -0.75 4.34 4.77 1oqaA9 ALA 61 HB3 0.02 0.06 -0.17 -0.04 1.41 1.27 1oqaA9 TRP 62 H 0.20 0.11 -0.21 -0.55 7.97 7.52 1oqaA9 TRP 62 HA -0.01 0.20 0.68 -0.75 4.62 4.74 1oqaA9 TRP 62 HB2 -0.08 -0.02 0.11 -0.04 3.23 3.20 1oqaA9 TRP 62 HB3 -0.01 -0.17 -0.01 -0.04 3.23 3.01 1oqaA9 TRP 62 HD1 -0.10 -0.06 -0.07 -0.04 7.22 6.96 1oqaA9 TRP 62 HE1 0.28 0.10 -0.11 -0.04 10.20 10.43 1oqaA9 TRP 62 HE3 0.03 -0.14 0.03 -0.04 7.59 7.47 1oqaA9 TRP 62 HZ2 0.16 0.05 -0.07 -0.04 7.44 7.54 1oqaA9 TRP 62 HZ3 0.02 -0.09 0.02 -0.04 7.13 7.04 1oqaA9 TRP 62 HH2 0.03 0.10 -0.06 -0.04 7.19 7.22 1oqaA9 THR 63 H 0.15 0.09 -0.08 -0.55 8.28 7.90 1oqaA9 THR 63 HA 0.07 0.08 0.25 -0.75 4.39 4.04 1oqaA9 THR 63 HB 0.08 0.11 0.16 -0.04 4.32 4.63 1oqaA9 THR 63 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1oqaA9 GLU 64 H 0.27 -0.13 -0.67 -0.55 8.60 7.53 1oqaA9 GLU 64 HA 0.09 -0.18 0.27 -0.75 4.29 3.72 1oqaA9 GLU 64 HB2 0.03 -0.07 -0.24 -0.04 2.09 1.77 1oqaA9 GLU 64 HB3 0.03 0.19 0.19 -0.04 1.99 2.35 1oqaA9 GLU 64 HG2 -0.06 -0.10 -0.03 -0.04 2.34 2.11 1oqaA9 GLU 64 HG3 -0.06 -0.02 -0.02 -0.04 2.34 2.20 1oqaA9 ASP 65 H 0.24 -0.18 0.01 -0.55 8.40 7.92 1oqaA9 ASP 65 HA 0.07 0.27 0.79 -0.75 4.63 5.01 1oqaA9 ASP 65 HB2 0.17 -0.10 0.03 -0.04 2.71 2.76 1oqaA9 ASP 65 HB3 0.08 0.04 -0.03 -0.04 2.70 2.75 1oqaA9 ASN 66 H 0.34 0.03 0.13 -0.55 8.53 8.48 1oqaA9 ASN 66 HA 0.10 0.21 0.59 -0.75 4.76 4.91 1oqaA9 ASN 66 HB2 0.38 -0.04 0.11 -0.04 2.88 3.29 1oqaA9 ASN 66 HB3 0.33 0.05 -0.05 -0.04 2.79 3.07 1oqaA9 ASN 66 HD21 0.16 -0.04 0.01 -0.04 7.03 7.13 1oqaA9 ASN 66 HD22 0.10 0.02 0.01 -0.04 7.74 7.84 1oqaA9 GLY 67 H -0.02 -0.20 -0.13 -0.55 8.43 7.53 1oqaA9 GLY 67 HA2 -0.17 -0.06 0.29 -0.51 4.01 3.56 1oqaA9 GLY 67 HA3 -0.10 0.34 0.75 -0.51 4.01 4.49 1oqaA9 PHE 68 H -0.29 0.16 0.10 -0.55 8.34 7.75 1oqaA9 PHE 68 HA -0.65 0.19 0.57 -0.75 4.62 3.97 1oqaA9 PHE 68 HB2 -0.94 -0.08 0.09 -0.04 3.15 2.18 1oqaA9 PHE 68 HB3 -0.37 0.07 0.05 -0.04 3.06 2.77 1oqaA9 PHE 68 HD2 -0.76 0.02 -0.00 -0.04 7.28 6.50 1oqaA9 PHE 68 HE2 0.03 0.07 0.05 -0.04 7.38 7.48 1oqaA9 PHE 68 HZ -0.02 0.00 0.04 -0.04 7.32 7.31 1oqaA9 HIS 69 H -0.12 0.04 -0.38 -0.55 8.41 7.40 1oqaA9 HIS 69 HA -0.08 0.15 0.60 -0.75 4.63 4.54 1oqaA9 HIS 69 HB2 -0.05 0.01 0.11 -0.04 3.26 3.29 1oqaA9 HIS 69 HB3 -0.04 0.07 0.18 -0.04 3.20 3.37 1oqaA9 HIS 69 HD2 0.06 0.01 -0.21 -0.04 6.97 6.78 1oqaA9 HIS 69 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 1oqaA9 ALA 70 H -0.25 0.38 -0.41 -0.55 8.40 7.57 1oqaA9 ALA 70 HA -0.08 0.04 0.29 -0.75 4.34 3.83 1oqaA9 ALA 70 HB3 -0.06 0.06 -0.04 -0.04 1.41 1.33 1oqaA9 ILE 71 H -0.29 0.19 0.17 -0.55 8.25 7.78 1oqaA9 ILE 71 HA -0.26 0.13 0.54 -0.75 4.18 3.83 1oqaA9 ILE 71 HB -0.24 -0.02 0.25 -0.04 1.89 1.84 1oqaA9 ILE 71 HG12 -0.84 0.11 0.28 -0.04 1.49 1.00 1oqaA9 ILE 71 HG13 -1.17 0.01 0.13 -0.04 1.21 0.14 1oqaA9 ILE 71 HG23 -0.17 0.01 -0.04 -0.04 0.93 0.69 1oqaA9 ILE 71 HD13 -1.40 -0.01 0.06 -0.04 0.88 -0.52 1oqaA9 GLY 72 H -0.13 0.15 0.11 -0.55 8.43 8.01 1oqaA9 GLY 72 HA2 -0.07 0.20 0.47 -0.51 4.01 4.10 1oqaA9 GLY 72 HA3 -0.07 0.05 0.31 -0.51 4.01 3.79 1oqaA9 GLN 73 H -0.08 -0.11 -0.57 -0.55 8.47 7.16 1oqaA9 GLN 73 HA -0.04 0.12 0.37 -0.75 4.36 4.06 1oqaA9 GLN 73 HB2 -0.06 -0.18 -0.03 -0.04 2.15 1.84 1oqaA9 GLN 73 HB3 -0.04 0.08 -0.10 -0.04 2.02 1.92 1oqaA9 GLN 73 HG2 -0.03 0.05 0.01 -0.04 2.40 2.39 1oqaA9 GLN 73 HG3 -0.04 -0.06 -0.04 -0.04 2.39 2.21 1oqaA9 GLN 73 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 1oqaA9 GLN 73 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 1oqaA9 MET 74 H -0.07 0.17 -0.46 -0.55 8.47 7.57 1oqaA9 MET 74 HA -0.03 0.11 0.71 -0.75 4.52 4.56 1oqaA9 MET 74 HB2 -0.06 0.17 0.24 -0.04 2.15 2.45 1oqaA9 MET 74 HB3 -0.03 -0.13 0.01 -0.04 2.03 1.84 1oqaA9 MET 74 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 1oqaA9 MET 74 HG3 -0.03 0.13 0.05 -0.04 2.56 2.67 1oqaA9 MET 74 HE3 0.12 0.01 -0.02 -0.04 2.10 2.17 1oqaA9 CYS 75 H -0.08 0.47 0.09 -0.55 8.50 8.44 1oqaA9 CYS 75 HA -0.03 0.06 0.76 -0.75 4.58 4.62 1oqaA9 CYS 75 HB2 0.04 -0.04 0.01 -0.04 2.97 2.94 1oqaA9 CYS 75 HB3 -0.15 -0.06 0.04 -0.04 2.97 2.76 1oqaA9 GLU 76 H 0.10 0.11 0.02 -0.55 8.60 8.29 1oqaA9 GLU 76 HA 0.01 0.26 0.73 -0.75 4.29 4.52 1oqaA9 GLU 76 HB2 0.05 -0.01 0.03 -0.04 2.09 2.11 1oqaA9 GLU 76 HB3 0.08 0.01 0.16 -0.04 1.99 2.19 1oqaA9 GLU 76 HG2 0.01 -0.01 0.08 -0.04 2.34 2.37 1oqaA9 GLU 76 HG3 -0.00 0.04 0.06 -0.04 2.34 2.39 1oqaA9 ALA 77 H 0.02 0.19 -0.56 -0.55 8.40 7.51 1oqaA9 ALA 77 HA -0.10 0.22 0.62 -0.75 4.34 4.33 1oqaA9 ALA 77 HB3 -0.19 -0.01 -0.35 -0.04 1.41 0.82 1oqaA9 PRO 78 HA -0.10 0.05 0.50 -0.51 4.44 4.38 1oqaA9 PRO 78 HB2 -0.22 -0.00 -0.02 -0.04 2.28 2.00 1oqaA9 PRO 78 HB3 -0.13 0.03 0.09 -0.04 2.02 1.97 1oqaA9 PRO 78 HG2 -0.30 -0.11 0.28 -0.04 2.03 1.86 1oqaA9 PRO 78 HG3 -0.20 0.07 0.14 -0.04 2.03 2.00 1oqaA9 PRO 78 HD2 -0.21 0.25 0.20 -0.04 3.68 3.88 1oqaA9 PRO 78 HD3 -0.11 0.16 0.21 -0.04 3.65 3.87 1oqaA9 VAL 79 H -0.07 0.15 0.21 -0.55 8.24 7.99 1oqaA9 VAL 79 HA -0.04 0.23 0.71 -0.75 4.13 4.29 1oqaA9 VAL 79 HB -0.01 0.02 0.09 -0.04 2.12 2.17 1oqaA9 VAL 79 HG13 0.07 -0.02 -0.23 -0.04 0.97 0.75 1oqaA9 VAL 79 HG23 -0.06 0.00 -0.12 -0.04 0.95 0.73 1oqaA9 VAL 80 H 0.02 0.48 0.35 -0.55 8.24 8.54 1oqaA9 VAL 80 HA 0.06 0.20 0.98 -0.75 4.13 4.62 1oqaA9 VAL 80 HB 0.13 -0.04 0.04 -0.04 2.12 2.21 1oqaA9 VAL 80 HG13 -0.17 -0.01 -0.42 -0.04 0.97 0.33 1oqaA9 VAL 80 HG23 -0.21 0.00 -0.04 -0.04 0.95 0.66 1oqaA9 THR 81 H 0.19 0.72 0.38 -0.55 8.28 9.03 1oqaA9 THR 81 HA 0.15 0.34 0.67 -0.75 4.39 4.80 1oqaA9 THR 81 HB 0.13 -0.01 0.20 -0.04 4.32 4.60 1oqaA9 THR 81 HG23 0.13 0.05 0.04 -0.04 1.22 1.40 1oqaA9 ARG 82 H 0.36 0.34 0.31 -0.55 8.46 8.92 1oqaA9 ARG 82 HA 0.27 0.07 0.39 -0.75 4.34 4.32 1oqaA9 ARG 82 HB2 0.08 -0.00 0.04 -0.04 1.90 1.97 1oqaA9 ARG 82 HB3 0.26 0.06 0.13 -0.04 1.80 2.20 1oqaA9 ARG 82 HG2 0.47 0.03 0.07 -0.04 1.67 2.20 1oqaA9 ARG 82 HG3 0.25 -0.11 0.17 -0.04 1.67 1.94 1oqaA9 ARG 82 HD2 0.06 -0.00 -0.20 -0.04 3.22 3.04 1oqaA9 ARG 82 HD3 0.06 0.01 -0.07 -0.04 3.22 3.18 1oqaA9 GLU 83 H 0.04 0.07 -0.53 -0.55 8.60 7.63 1oqaA9 GLU 83 HA -0.15 0.05 0.31 -0.75 4.29 3.74 1oqaA9 GLU 83 HB2 -0.32 -0.00 0.03 -0.04 2.09 1.76 1oqaA9 GLU 83 HB3 -1.08 0.08 -0.06 -0.04 1.99 0.88 1oqaA9 GLU 83 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.24 1oqaA9 GLU 83 HG3 0.07 0.05 0.03 -0.04 2.34 2.44 1oqaA9 TRP 84 H -0.01 0.48 -0.36 -0.55 7.97 7.53 1oqaA9 TRP 84 HA -0.19 0.08 0.36 -0.75 4.62 4.11 1oqaA9 TRP 84 HB2 0.14 0.02 0.01 -0.04 3.23 3.36 1oqaA9 TRP 84 HB3 0.03 -0.00 0.03 -0.04 3.23 3.25 1oqaA9 TRP 84 HD1 0.23 0.10 -0.45 -0.04 7.22 7.06 1oqaA9 TRP 84 HE1 0.07 0.67 -0.17 -0.04 10.20 10.74 1oqaA9 TRP 84 HE3 0.05 -0.07 -0.17 -0.04 7.59 7.37 1oqaA9 TRP 84 HZ2 -0.22 0.07 -0.11 -0.04 7.44 7.14 1oqaA9 TRP 84 HZ3 -0.10 -0.04 -0.16 -0.04 7.13 6.79 1oqaA9 TRP 84 HH2 -1.20 0.01 -0.15 -0.04 7.19 5.81 1oqaA9 VAL 85 H 0.34 0.16 -0.09 -0.55 8.24 8.10 1oqaA9 VAL 85 HA -0.25 0.05 0.30 -0.75 4.13 3.48 1oqaA9 VAL 85 HB 0.08 0.05 0.11 -0.04 2.12 2.33 1oqaA9 VAL 85 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1oqaA9 VAL 85 HG23 0.44 0.00 -0.04 -0.04 0.95 1.32 1oqaA9 LEU 86 H -0.08 0.65 -0.28 -0.55 8.37 8.11 1oqaA9 LEU 86 HA -0.14 0.08 0.51 -0.75 4.35 4.04 1oqaA9 LEU 86 HB2 -0.06 0.01 -0.02 -0.04 1.64 1.52 1oqaA9 LEU 86 HB3 -0.09 0.05 -0.00 -0.04 1.64 1.56 1oqaA9 LEU 86 HG -0.07 0.01 0.00 -0.04 1.64 1.54 1oqaA9 LEU 86 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 1oqaA9 LEU 86 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 1oqaA9 ASP 87 H -0.19 0.81 0.06 -0.55 8.40 8.53 1oqaA9 ASP 87 HA -0.10 -0.00 0.43 -0.75 4.63 4.20 1oqaA9 ASP 87 HB2 -0.14 0.02 0.16 -0.04 2.71 2.71 1oqaA9 ASP 87 HB3 -0.12 0.02 0.15 -0.04 2.70 2.71 1oqaA9 SER 88 H -0.35 0.66 -0.24 -0.55 8.46 7.98 1oqaA9 SER 88 HA -0.24 0.20 0.63 -0.75 4.49 4.33 1oqaA9 SER 88 HB2 -0.68 0.01 0.06 -0.04 3.95 3.30 1oqaA9 SER 88 HB3 -0.50 -0.06 -0.08 -0.04 3.93 3.25 1oqaA9 VAL 89 H -0.36 0.46 -0.12 -0.55 8.24 7.67 1oqaA9 VAL 89 HA -0.60 0.04 0.43 -0.75 4.13 3.25 1oqaA9 VAL 89 HB -0.32 0.03 0.14 -0.04 2.12 1.93 1oqaA9 VAL 89 HG13 -0.53 -0.02 -0.01 -0.04 0.97 0.36 1oqaA9 VAL 89 HG23 -0.39 -0.02 -0.08 -0.04 0.95 0.43 1oqaA9 ALA 90 H -0.24 0.45 -0.35 -0.55 8.40 7.72 1oqaA9 ALA 90 HA -0.18 0.03 0.46 -0.75 4.34 3.90 1oqaA9 ALA 90 HB3 -0.10 -0.03 0.08 -0.04 1.41 1.31 1oqaA9 LEU 91 H -0.12 0.35 -0.05 -0.55 8.37 8.00 1oqaA9 LEU 91 HA -0.03 0.09 0.58 -0.75 4.35 4.23 1oqaA9 LEU 91 HB2 -0.03 -0.08 0.07 -0.04 1.64 1.55 1oqaA9 LEU 91 HB3 -0.04 0.10 0.03 -0.04 1.64 1.69 1oqaA9 LEU 91 HG 0.00 0.08 -0.01 -0.04 1.64 1.67 1oqaA9 LEU 91 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 1oqaA9 LEU 91 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 1oqaA9 TYR 92 H -0.16 0.15 -0.41 -0.55 8.29 7.33 1oqaA9 TYR 92 HA -0.24 0.04 0.36 -0.75 4.56 3.98 1oqaA9 TYR 92 HB2 -0.11 0.07 -0.53 -0.04 3.06 2.45 1oqaA9 TYR 92 HB3 -0.11 -0.05 0.31 -0.04 2.98 3.09 1oqaA9 TYR 92 HD2 -0.18 -0.01 -0.05 -0.04 7.15 6.86 1oqaA9 TYR 92 HE2 -0.19 -0.08 0.03 -0.04 6.85 6.57 1oqaA9 GLN 93 H -0.12 0.34 0.15 -0.55 8.47 8.29 1oqaA9 GLN 93 HA -0.02 0.05 0.40 -0.75 4.36 4.04 1oqaA9 GLN 93 HB2 -0.00 0.29 -0.40 -0.04 2.15 2.00 1oqaA9 GLN 93 HB3 -0.01 -0.10 -0.20 -0.04 2.02 1.67 1oqaA9 GLN 93 HG2 0.02 -0.06 -0.14 -0.04 2.40 2.18 1oqaA9 GLN 93 HG3 0.02 -0.06 -0.00 -0.04 2.39 2.31 1oqaA9 GLN 93 HE21 -0.02 -0.04 0.10 -0.04 6.97 6.98 1oqaA9 GLN 93 HE22 -0.02 -0.03 0.05 -0.04 7.69 7.64 1oqaA9 CYS 94 H 0.06 0.24 0.06 -0.55 8.50 8.30 1oqaA9 CYS 94 HA 0.26 -0.02 0.36 -0.75 4.58 4.43 1oqaA9 CYS 94 HB2 0.26 0.21 0.13 -0.04 2.97 3.52 1oqaA9 CYS 94 HB3 0.16 -0.03 0.20 -0.04 2.97 3.25 1oqaA9 GLN 95 H -0.06 0.23 0.35 -0.55 8.47 8.44 1oqaA9 GLN 95 HA 0.15 0.05 0.33 -0.75 4.36 4.14 1oqaA9 GLN 95 HB2 0.04 -0.04 -0.01 -0.04 2.15 2.10 1oqaA9 GLN 95 HB3 0.28 -0.07 0.05 -0.04 2.02 2.24 1oqaA9 GLN 95 HG2 -0.11 0.30 0.03 -0.04 2.40 2.58 1oqaA9 GLN 95 HG3 -0.03 -0.11 -0.27 -0.04 2.39 1.94 1oqaA9 GLN 95 HE21 0.15 -0.06 -0.02 -0.04 6.97 7.00 1oqaA9 GLN 95 HE22 0.07 0.00 -0.05 -0.04 7.69 7.67 1oqaA9 GLU 96 H 0.21 0.10 0.12 -0.55 8.60 8.48 1oqaA9 GLU 96 HA 0.16 0.16 0.52 -0.75 4.29 4.38 1oqaA9 GLU 96 HB2 0.03 -0.14 0.05 -0.04 2.09 1.98 1oqaA9 GLU 96 HB3 0.06 0.13 0.10 -0.04 1.99 2.24 1oqaA9 GLU 96 HG2 0.09 -0.03 0.13 -0.04 2.34 2.49 1oqaA9 GLU 96 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.21 1oqaA9 LEU 97 H -0.00 0.22 0.17 -0.55 8.37 8.21 1oqaA9 LEU 97 HA -0.06 0.14 0.51 -0.75 4.35 4.18 1oqaA9 LEU 97 HB2 -0.21 0.02 0.10 -0.04 1.64 1.50 1oqaA9 LEU 97 HB3 -0.24 0.03 -0.10 -0.04 1.64 1.29 1oqaA9 LEU 97 HG -1.31 -0.03 -0.10 -0.04 1.64 0.16 1oqaA9 LEU 97 HD13 -0.51 0.02 -0.02 -0.04 0.93 0.38 1oqaA9 LEU 97 HD23 -0.63 0.01 -0.10 -0.04 0.89 0.13 1oqaA9 ASP 98 H -0.04 0.10 -0.01 -0.55 8.40 7.90 1oqaA9 ASP 98 HA -0.06 0.13 0.40 -0.75 4.63 4.35 1oqaA9 ASP 98 HB2 -0.06 0.08 0.02 -0.04 2.71 2.71 1oqaA9 ASP 98 HB3 -0.06 0.04 0.10 -0.04 2.70 2.75 1oqaA9 THR 99 H -0.11 0.06 -0.62 -0.55 8.28 7.06 1oqaA9 THR 99 HA -0.23 0.12 0.42 -0.75 4.39 3.95 1oqaA9 THR 99 HB -0.96 0.01 -0.02 -0.04 4.32 3.32 1oqaA9 THR 99 HG23 -0.15 -0.01 -0.01 -0.04 1.22 1.01 1oqaA9 TYR 100 H -0.05 0.38 -0.49 -0.55 8.29 7.57 1oqaA9 TYR 100 HA 0.06 0.20 0.74 -0.75 4.56 4.80 1oqaA9 TYR 100 HB2 0.14 0.04 0.09 -0.04 3.06 3.30 1oqaA9 TYR 100 HB3 0.12 -0.18 0.21 -0.04 2.98 3.10 1oqaA9 TYR 100 HD2 0.21 0.07 -0.05 -0.04 7.15 7.33 1oqaA9 TYR 100 HE2 0.13 0.02 -0.09 -0.04 6.85 6.87 1oqaA9 LEU 101 H 0.00 0.19 -0.09 -0.55 8.37 7.92 1oqaA9 LEU 101 HA 0.02 0.21 0.93 -0.75 4.35 4.76 1oqaA9 LEU 101 HB2 -0.04 -0.05 0.08 -0.04 1.64 1.58 1oqaA9 LEU 101 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 1oqaA9 LEU 101 HG -0.08 0.18 -0.06 -0.04 1.64 1.64 1oqaA9 LEU 101 HD13 -0.11 -0.06 -0.31 -0.04 0.93 0.41 1oqaA9 LEU 101 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.78 1oqaA9 ILE 102 H 0.05 0.22 0.14 -0.55 8.25 8.12 1oqaA9 ILE 102 HA 0.06 0.11 0.52 -0.75 4.18 4.11 1oqaA9 ILE 102 HB 0.15 -0.05 0.15 -0.04 1.89 2.10 1oqaA9 ILE 102 HG12 0.11 0.00 -0.03 -0.04 1.49 1.53 1oqaA9 ILE 102 HG13 0.17 -0.11 -0.06 -0.04 1.21 1.17 1oqaA9 ILE 102 HG23 0.19 0.01 -0.03 -0.04 0.93 1.06 1oqaA9 ILE 102 HD13 0.07 0.02 -0.09 -0.04 0.88 0.83 1oqaA9 PRO 103 HA -0.02 0.06 0.30 -0.51 4.44 4.27 1oqaA9 PRO 103 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.25 1oqaA9 PRO 103 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1oqaA9 PRO 103 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 1oqaA9 PRO 103 HG3 -0.01 0.10 0.09 -0.04 2.03 2.16 1oqaA9 PRO 103 HD2 0.03 0.02 0.13 -0.04 3.68 3.82 1oqaA9 PRO 103 HD3 0.02 0.43 0.40 -0.04 3.65 4.46 1oqaA9 GLN 104 H -0.03 0.13 0.04 -0.55 8.47 8.07 1oqaA9 GLN 104 HA -0.05 0.07 0.41 -0.75 4.36 4.04 1oqaA9 GLN 104 HB2 -0.05 -0.04 -0.18 -0.04 2.15 1.84 1oqaA9 GLN 104 HB3 -0.07 0.01 -0.07 -0.04 2.02 1.85 1oqaA9 GLN 104 HG2 -0.08 -0.16 0.04 -0.04 2.40 2.17 1oqaA9 GLN 104 HG3 -0.03 0.18 0.33 -0.04 2.39 2.83 1oqaA9 GLN 104 HE21 -0.07 0.04 -0.02 -0.04 6.97 6.88 1oqaA9 GLN 104 HE22 -0.07 0.02 0.09 -0.04 7.69 7.68 1oqaA9 ILE 105 H -0.04 0.07 0.10 -0.55 8.25 7.83 1oqaA9 ILE 105 HA -0.04 0.15 0.57 -0.75 4.18 4.11 1oqaA9 ILE 105 HB -0.01 0.19 0.03 -0.04 1.89 2.07 1oqaA9 ILE 105 HG12 -0.04 -0.00 0.06 -0.04 1.49 1.47 1oqaA9 ILE 105 HG13 -0.03 -0.10 0.13 -0.04 1.21 1.17 1oqaA9 ILE 105 HG23 -0.03 -0.01 0.03 -0.04 0.93 0.88 1oqaA9 ILE 105 HD13 -0.04 0.06 -0.17 -0.04 0.88 0.69 1oqaA9 PRO 106 HA 0.00 0.04 0.32 -0.51 4.44 4.30 1oqaA9 PRO 106 HB2 0.03 -0.01 0.05 -0.04 2.28 2.31 1oqaA9 PRO 106 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1oqaA9 PRO 106 HG2 -0.02 0.01 0.12 -0.04 2.03 2.10 1oqaA9 PRO 106 HG3 -0.05 0.06 0.12 -0.04 2.03 2.12 1oqaA9 PRO 106 HD2 -0.01 0.05 0.26 -0.04 3.68 3.94 1oqaA9 PRO 106 HD3 -0.06 0.41 0.44 -0.04 3.65 4.39 1oqaA9 HIS 107 H 0.09 0.12 -0.21 -0.55 8.41 7.87 1oqaA9 HIS 107 HA 0.00 0.21 0.89 -0.75 4.63 4.97 1oqaA9 HIS 107 HB2 0.01 0.01 -0.13 -0.04 3.26 3.12 1oqaA9 HIS 107 HB3 0.03 -0.02 -0.02 -0.04 3.20 3.14 1oqaA9 HIS 107 HD2 0.15 -0.02 -0.11 -0.04 6.97 6.94 1oqaA9 HIS 107 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 1oqaA9 SER 108 H -0.45 0.21 0.03 -0.55 8.46 7.71 1oqaA9 SER 108 HA -0.08 0.16 0.89 -0.75 4.49 4.70 1oqaA9 SER 108 HB2 -0.09 0.04 -0.14 -0.04 3.95 3.72 1oqaA9 SER 108 HB3 -0.12 -0.01 0.11 -0.04 3.93 3.87 1oqaA9 HIS 109 H 0.03 0.17 -0.00 -0.55 8.41 8.06 1oqaA9 HIS 109 HA -0.11 0.05 0.46 -0.75 4.63 4.27 1oqaA9 HIS 109 HB2 -0.01 -0.01 0.12 -0.04 3.26 3.32 1oqaA9 HIS 109 HB3 0.00 0.02 0.11 -0.04 3.20 3.29 1oqaA9 HIS 109 HD2 0.17 -0.02 -0.04 -0.04 6.97 7.03 1oqaA9 HIS 109 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1oqaA9 TYR 110 H -0.08 0.29 0.20 -0.55 8.29 8.15 1oqaA9 TYR 110 HA -0.02 0.21 0.60 -0.75 4.56 4.59 1oqaA9 TYR 110 HB2 -0.06 0.03 -0.32 -0.04 3.06 2.67 1oqaA9 TYR 110 HB3 -0.07 0.01 0.04 -0.04 2.98 2.92 1oqaA9 TYR 110 HD2 -0.03 0.04 0.02 -0.04 7.15 7.15 1oqaA9 TYR 110 HE2 -0.02 -0.00 0.00 -0.04 6.85 6.79