============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 3 0.900 10.333 -10.726 -2.757 -99.200 -91.000 TYR 15 0.840 -5.091 -26.424 3.379 -99.200 -91.000 TRP 19 1.040 -1.729 -29.785 9.973 -99.200 -91.000 TRP6 19 1.020 -0.743 -28.456 8.290 -99.200 -91.000 TYR 21 0.840 -4.197 -30.330 13.632 -99.200 -91.000 TYR 40 0.840 -13.453 -29.141 13.512 -99.200 -91.000 PHE 44 1.000 -11.233 -38.234 16.124 -99.200 -91.000 PHE 48 1.000 1.631 -42.315 25.234 -99.200 -91.000 PHE 57 1.000 7.068 -31.761 29.403 -99.200 -91.000 TYR 58 0.840 1.672 -38.803 30.335 -99.200 -91.000 PHE 60 1.000 -2.093 -38.449 24.406 -99.200 -91.000 PHE 76 1.000 -1.520 -24.376 16.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2joqA9 GLN 1 HA 0.00 -0.01 0.11 -0.75 4.36 3.71 2joqA9 GLN 1 HB2 0.00 -0.11 0.09 -0.04 2.15 2.08 2joqA9 GLN 1 HB3 -0.00 0.05 -0.10 -0.04 2.02 1.93 2joqA9 GLN 1 HG2 -0.01 -0.00 -0.00 -0.04 2.40 2.35 2joqA9 GLN 1 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 2joqA9 GLN 1 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 2joqA9 GLN 1 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 2joqA9 GLY 2 H 0.01 0.08 0.02 -0.55 8.43 8.00 2joqA9 GLY 2 HA2 0.03 -0.02 0.33 -0.51 4.01 3.84 2joqA9 GLY 2 HA3 0.04 0.01 0.39 -0.51 4.01 3.94 2joqA9 HIS 3 H 0.12 0.15 0.22 -0.55 8.41 8.35 2joqA9 HIS 3 HA 0.00 0.05 0.71 -0.75 4.63 4.63 2joqA9 HIS 3 HB2 0.00 -0.07 0.07 -0.04 3.26 3.23 2joqA9 HIS 3 HB3 0.00 -0.02 0.16 -0.04 3.20 3.30 2joqA9 HIS 3 HD2 0.00 -0.05 0.01 -0.04 6.97 6.89 2joqA9 HIS 3 HE1 0.00 -0.06 -0.09 -0.04 7.75 7.55 2joqA9 MET 4 H -0.21 0.12 0.07 -0.55 8.47 7.90 2joqA9 MET 4 HA -0.10 0.11 0.37 -0.75 4.52 4.15 2joqA9 MET 4 HB2 -0.17 0.13 0.02 -0.04 2.15 2.09 2joqA9 MET 4 HB3 -0.10 -0.09 0.06 -0.04 2.03 1.87 2joqA9 MET 4 HG2 -0.07 0.06 0.00 -0.04 2.63 2.58 2joqA9 MET 4 HG3 -0.05 -0.04 0.02 -0.04 2.56 2.44 2joqA9 MET 4 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.98 2joqA9 PRO 5 HA -0.01 0.08 0.37 -0.51 4.44 4.37 2joqA9 PRO 5 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.20 2joqA9 PRO 5 HB3 -0.00 0.02 0.08 -0.04 2.02 2.07 2joqA9 PRO 5 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 2joqA9 PRO 5 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2joqA9 PRO 5 HD2 -0.05 0.05 0.18 -0.04 3.68 3.81 2joqA9 PRO 5 HD3 -0.04 0.21 0.18 -0.04 3.65 3.95 2joqA9 SER 6 H -0.08 0.08 -0.28 -0.55 8.46 7.63 2joqA9 SER 6 HA -0.03 0.01 0.59 -0.75 4.49 4.31 2joqA9 SER 6 HB2 -0.06 0.01 0.06 -0.04 3.95 3.93 2joqA9 SER 6 HB3 -0.03 0.06 0.01 -0.04 3.93 3.93 2joqA9 ASP 7 H 0.01 0.20 0.17 -0.55 8.40 8.22 2joqA9 ASP 7 HA 0.07 0.14 0.36 -0.75 4.63 4.44 2joqA9 ASP 7 HB2 0.17 0.07 0.11 -0.04 2.71 3.01 2joqA9 ASP 7 HB3 0.07 -0.07 0.06 -0.04 2.70 2.72 2joqA9 SER 8 H 0.00 -0.01 -0.25 -0.55 8.46 7.66 2joqA9 SER 8 HA 0.01 0.03 0.52 -0.75 4.49 4.30 2joqA9 SER 8 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.93 2joqA9 SER 8 HB3 0.00 0.07 -0.01 -0.04 3.93 3.95 2joqA9 LYS 9 H 0.01 0.13 0.20 -0.55 8.42 8.21 2joqA9 LYS 9 HA -0.02 0.06 0.35 -0.75 4.32 3.96 2joqA9 LYS 9 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 2joqA9 LYS 9 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 2joqA9 LYS 9 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 2joqA9 LYS 9 HG3 0.03 0.15 0.17 -0.04 1.46 1.76 2joqA9 LYS 9 HD2 0.04 0.00 0.05 -0.04 1.69 1.74 2joqA9 LYS 9 HD3 0.02 -0.04 0.04 -0.04 1.68 1.66 2joqA9 LYS 9 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2joqA9 LYS 9 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 2joqA9 LYS 10 H -0.01 0.08 0.13 -0.55 8.42 8.07 2joqA9 LYS 10 HA 0.01 0.12 0.45 -0.75 4.32 4.14 2joqA9 LYS 10 HB2 0.00 -0.05 0.14 -0.04 1.87 1.92 2joqA9 LYS 10 HB3 0.02 0.04 -0.08 -0.04 1.79 1.73 2joqA9 LYS 10 HG2 0.00 -0.04 0.02 -0.04 1.46 1.41 2joqA9 LYS 10 HG3 0.01 0.03 0.03 -0.04 1.46 1.48 2joqA9 LYS 10 HD2 -0.02 -0.03 0.08 -0.04 1.69 1.69 2joqA9 LYS 10 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2joqA9 LYS 10 HE2 -0.00 0.04 -0.28 -0.04 2.99 2.71 2joqA9 LYS 10 HE3 -0.01 0.08 -0.04 -0.04 2.99 2.98 2joqA9 PRO 11 HA 0.02 0.01 0.32 -0.51 4.44 4.27 2joqA9 PRO 11 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 2joqA9 PRO 11 HB3 0.01 0.03 0.03 -0.04 2.02 2.04 2joqA9 PRO 11 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 2joqA9 PRO 11 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2joqA9 PRO 11 HD2 0.02 0.04 0.16 -0.04 3.68 3.86 2joqA9 PRO 11 HD3 0.01 0.25 0.24 -0.04 3.65 4.10 2joqA9 THR 12 H 0.03 0.11 0.18 -0.55 8.28 8.05 2joqA9 THR 12 HA 0.07 0.02 0.48 -0.75 4.39 4.20 2joqA9 THR 12 HB 0.04 -0.04 0.15 -0.04 4.32 4.43 2joqA9 THR 12 HG23 0.06 0.00 -0.10 -0.04 1.22 1.14 2joqA9 ILE 13 H 0.14 0.12 0.22 -0.55 8.25 8.18 2joqA9 ILE 13 HA 0.04 0.06 0.51 -0.75 4.18 4.03 2joqA9 ILE 13 HB 0.25 -0.07 0.05 -0.04 1.89 2.08 2joqA9 ILE 13 HG12 0.13 0.26 0.07 -0.04 1.49 1.90 2joqA9 ILE 13 HG13 0.25 -0.04 -0.01 -0.04 1.21 1.37 2joqA9 ILE 13 HG23 -0.09 0.02 -0.18 -0.04 0.93 0.63 2joqA9 ILE 13 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 2joqA9 ILE 14 H -0.01 0.12 0.12 -0.55 8.25 7.93 2joqA9 ILE 14 HA 0.09 0.06 0.54 -0.75 4.18 4.12 2joqA9 ILE 14 HB -0.01 -0.03 0.13 -0.04 1.89 1.93 2joqA9 ILE 14 HG12 0.02 0.02 0.05 -0.04 1.49 1.53 2joqA9 ILE 14 HG13 0.01 -0.02 0.02 -0.04 1.21 1.19 2joqA9 ILE 14 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 2joqA9 ILE 14 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 2joqA9 TYR 15 H 0.23 0.16 0.20 -0.55 8.29 8.33 2joqA9 TYR 15 HA 0.05 0.09 0.73 -0.75 4.56 4.67 2joqA9 TYR 15 HB2 0.02 -0.04 0.12 -0.04 3.06 3.12 2joqA9 TYR 15 HB3 0.02 0.24 -0.03 -0.04 2.98 3.16 2joqA9 TYR 15 HD2 0.02 0.13 -0.36 -0.04 7.15 6.89 2joqA9 TYR 15 HE2 -0.05 -0.01 -0.19 -0.04 6.85 6.56 2joqA9 PRO 16 HA 0.17 0.23 0.56 -0.51 4.44 4.89 2joqA9 PRO 16 HB2 0.07 -0.03 -0.03 -0.04 2.28 2.24 2joqA9 PRO 16 HB3 0.10 -0.07 0.12 -0.04 2.02 2.13 2joqA9 PRO 16 HG2 0.05 0.01 0.00 -0.04 2.03 2.05 2joqA9 PRO 16 HG3 0.06 0.00 0.08 -0.04 2.03 2.13 2joqA9 PRO 16 HD2 0.05 0.06 0.16 -0.04 3.68 3.92 2joqA9 PRO 16 HD3 0.07 0.09 0.38 -0.04 3.65 4.16 2joqA9 CYS 17 H 0.03 0.41 0.35 -0.55 8.50 8.75 2joqA9 CYS 17 HA -0.01 0.09 0.59 -0.75 4.58 4.49 2joqA9 CYS 17 HB2 -0.13 0.43 -0.14 -0.04 2.97 3.10 2joqA9 CYS 17 HB3 -0.12 -0.08 -0.08 -0.04 2.97 2.65 2joqA9 LEU 18 H 0.00 0.17 0.09 -0.55 8.37 8.09 2joqA9 LEU 18 HA 0.09 0.16 0.59 -0.75 4.35 4.43 2joqA9 LEU 18 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.72 2joqA9 LEU 18 HB3 0.03 0.03 -0.11 -0.04 1.64 1.55 2joqA9 LEU 18 HG 0.03 -0.05 -0.07 -0.04 1.64 1.50 2joqA9 LEU 18 HD13 0.02 0.00 -0.05 -0.04 0.93 0.85 2joqA9 LEU 18 HD23 0.07 0.01 -0.26 -0.04 0.89 0.66 2joqA9 TRP 19 H 0.23 0.56 0.37 -0.55 7.97 8.58 2joqA9 TRP 19 HA -0.15 0.08 0.69 -0.75 4.62 4.48 2joqA9 TRP 19 HB2 -0.12 -0.02 0.01 -0.04 3.23 3.06 2joqA9 TRP 19 HB3 -0.16 0.01 0.02 -0.04 3.23 3.05 2joqA9 TRP 19 HD1 -1.57 -0.04 -0.40 -0.04 7.22 5.17 2joqA9 TRP 19 HE1 -0.36 -0.05 0.06 -0.04 10.20 9.81 2joqA9 TRP 19 HE3 -0.19 -0.01 -0.10 -0.04 7.59 7.25 2joqA9 TRP 19 HZ2 -0.13 0.00 -0.14 -0.04 7.44 7.13 2joqA9 TRP 19 HZ3 -0.11 -0.01 -0.06 -0.04 7.13 6.90 2joqA9 TRP 19 HH2 -0.06 0.01 -0.04 -0.04 7.19 7.05 2joqA9 ASP 20 H -0.80 0.15 0.19 -0.55 8.40 7.39 2joqA9 ASP 20 HA 0.01 0.30 1.01 -0.75 4.63 5.19 2joqA9 ASP 20 HB2 -0.08 -0.03 -0.06 -0.04 2.71 2.50 2joqA9 ASP 20 HB3 -0.14 0.01 -0.02 -0.04 2.70 2.51 2joqA9 TYR 21 H 0.24 0.73 0.34 -0.55 8.29 9.05 2joqA9 TYR 21 HA 0.25 0.34 1.06 -0.75 4.56 5.46 2joqA9 TYR 21 HB2 0.15 -0.05 0.18 -0.04 3.06 3.30 2joqA9 TYR 21 HB3 0.18 -0.02 -0.06 -0.04 2.98 3.04 2joqA9 TYR 21 HD2 0.26 0.05 -0.07 -0.04 7.15 7.35 2joqA9 TYR 21 HE2 0.06 0.09 -0.05 -0.04 6.85 6.91 2joqA9 ARG 22 H 0.20 0.49 0.25 -0.55 8.46 8.85 2joqA9 ARG 22 HA 0.14 0.23 0.89 -0.75 4.34 4.84 2joqA9 ARG 22 HB2 0.06 0.02 0.11 -0.04 1.90 2.05 2joqA9 ARG 22 HB3 0.11 -0.10 0.27 -0.04 1.80 2.04 2joqA9 ARG 22 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.60 2joqA9 ARG 22 HG3 0.07 -0.02 -0.21 -0.04 1.67 1.47 2joqA9 ARG 22 HD2 0.05 0.29 0.01 -0.04 3.22 3.54 2joqA9 ARG 22 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 2joqA9 VAL 23 H 0.20 0.63 0.23 -0.55 8.24 8.75 2joqA9 VAL 23 HA 0.15 0.16 0.89 -0.75 4.13 4.59 2joqA9 VAL 23 HB 0.25 -0.06 0.15 -0.04 2.12 2.42 2joqA9 VAL 23 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 2joqA9 VAL 23 HG23 0.13 0.05 -0.18 -0.04 0.95 0.91 2joqA9 ILE 24 H 0.14 0.65 0.31 -0.55 8.25 8.79 2joqA9 ILE 24 HA 0.20 0.34 1.03 -0.75 4.18 4.99 2joqA9 ILE 24 HB 0.11 -0.03 0.25 -0.04 1.89 2.19 2joqA9 ILE 24 HG12 0.05 -0.02 -0.15 -0.04 1.49 1.33 2joqA9 ILE 24 HG13 0.08 0.02 -0.20 -0.04 1.21 1.07 2joqA9 ILE 24 HG23 0.18 -0.01 -0.19 -0.04 0.93 0.87 2joqA9 ILE 24 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.70 2joqA9 MET 25 H 0.36 0.62 0.37 -0.55 8.47 9.27 2joqA9 MET 25 HA 0.18 0.08 1.12 -0.75 4.52 5.14 2joqA9 MET 25 HB2 0.39 0.20 0.10 -0.04 2.15 2.80 2joqA9 MET 25 HB3 0.18 -0.04 0.01 -0.04 2.03 2.14 2joqA9 MET 25 HG2 0.12 -0.04 -0.26 -0.04 2.63 2.41 2joqA9 MET 25 HG3 0.22 0.03 -0.22 -0.04 2.56 2.55 2joqA9 MET 25 HE3 -0.12 0.04 -0.16 -0.04 2.10 1.82 2joqA9 THR 26 H 0.14 0.70 0.37 -0.55 8.28 8.93 2joqA9 THR 26 HA 0.05 0.41 0.85 -0.75 4.39 4.95 2joqA9 THR 26 HB 0.00 -0.04 0.23 -0.04 4.32 4.48 2joqA9 THR 26 HG23 -0.09 0.03 0.06 -0.04 1.22 1.18 2joqA9 THR 27 H 0.26 0.08 -0.17 -0.55 8.28 7.89 2joqA9 THR 27 HA 0.16 0.24 0.86 -0.75 4.39 4.90 2joqA9 THR 27 HB 0.07 0.11 -0.04 -0.04 4.32 4.42 2joqA9 THR 27 HG23 0.06 0.00 -0.08 -0.04 1.22 1.16 2joqA9 LYS 28 H -0.12 0.22 0.09 -0.55 8.42 8.06 2joqA9 LYS 28 HA 0.35 0.22 0.74 -0.75 4.32 4.88 2joqA9 LYS 28 HB2 -0.22 0.01 0.05 -0.04 1.87 1.67 2joqA9 LYS 28 HB3 -0.11 0.01 0.14 -0.04 1.79 1.79 2joqA9 LYS 28 HG2 -0.64 0.03 -0.08 -0.04 1.46 0.73 2joqA9 LYS 28 HG3 -1.29 0.01 -0.13 -0.04 1.46 0.00 2joqA9 LYS 28 HD2 -0.60 -0.00 -0.02 -0.04 1.69 1.03 2joqA9 LYS 28 HD3 -0.76 0.04 -0.06 -0.04 1.68 0.86 2joqA9 LYS 28 HE2 -0.36 0.02 -0.02 -0.04 2.99 2.59 2joqA9 LYS 28 HE3 -0.26 -0.03 -0.01 -0.04 2.99 2.65 2joqA9 ASP 29 H -0.00 0.02 -0.29 -0.55 8.40 7.58 2joqA9 ASP 29 HA -0.04 0.16 0.54 -0.75 4.63 4.54 2joqA9 ASP 29 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 2joqA9 ASP 29 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 2joqA9 THR 30 H -0.11 0.61 0.00 -0.55 8.28 8.24 2joqA9 THR 30 HA -0.18 0.02 0.78 -0.75 4.39 4.26 2joqA9 THR 30 HB -0.68 0.06 -0.04 -0.04 4.32 3.62 2joqA9 THR 30 HG23 -0.15 0.07 0.11 -0.04 1.22 1.21 2joqA9 SER 31 H -0.08 0.14 0.10 -0.55 8.46 8.08 2joqA9 SER 31 HA -0.03 0.25 0.79 -0.75 4.49 4.74 2joqA9 SER 31 HB2 -0.02 0.06 -0.01 -0.04 3.95 3.93 2joqA9 SER 31 HB3 -0.03 0.10 -0.18 -0.04 3.93 3.78 2joqA9 THR 32 H -0.04 0.24 0.17 -0.55 8.28 8.10 2joqA9 THR 32 HA -0.04 0.12 0.44 -0.75 4.39 4.16 2joqA9 THR 32 HB -0.05 0.00 0.06 -0.04 4.32 4.30 2joqA9 THR 32 HG23 -0.04 0.04 0.03 -0.04 1.22 1.22 2joqA9 LEU 33 H -0.08 -0.04 -0.28 -0.55 8.37 7.42 2joqA9 LEU 33 HA -0.10 0.15 0.29 -0.75 4.35 3.94 2joqA9 LEU 33 HB2 -0.11 0.03 0.02 -0.04 1.64 1.54 2joqA9 LEU 33 HB3 -0.14 -0.06 -0.07 -0.04 1.64 1.33 2joqA9 LEU 33 HG -0.12 0.03 -0.26 -0.04 1.64 1.24 2joqA9 LEU 33 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.79 2joqA9 LEU 33 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 2joqA9 LYS 34 H -0.08 0.11 -0.44 -0.55 8.42 7.47 2joqA9 LYS 34 HA -0.26 0.08 0.35 -0.75 4.32 3.74 2joqA9 LYS 34 HB2 0.01 0.12 0.08 -0.04 1.87 2.04 2joqA9 LYS 34 HB3 0.13 0.02 -0.02 -0.04 1.79 1.88 2joqA9 LYS 34 HG2 0.16 -0.01 -0.08 -0.04 1.46 1.49 2joqA9 LYS 34 HG3 -0.01 -0.09 -0.18 -0.04 1.46 1.14 2joqA9 LYS 34 HD2 0.16 -0.01 -0.01 -0.04 1.69 1.79 2joqA9 LYS 34 HD3 0.08 0.01 -0.00 -0.04 1.68 1.73 2joqA9 LYS 34 HE2 -0.00 0.35 0.17 -0.04 2.99 3.48 2joqA9 LYS 34 HE3 0.03 -0.04 0.05 -0.04 2.99 3.00 2joqA9 GLU 35 H -0.05 0.49 -0.12 -0.55 8.60 8.37 2joqA9 GLU 35 HA -0.02 0.03 0.31 -0.75 4.29 3.86 2joqA9 GLU 35 HB2 -0.05 0.11 0.14 -0.04 2.09 2.26 2joqA9 GLU 35 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 2joqA9 GLU 35 HG2 -0.02 0.09 -0.00 -0.04 2.34 2.37 2joqA9 GLU 35 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.22 2joqA9 LEU 36 H -0.08 0.41 -0.29 -0.55 8.37 7.86 2joqA9 LEU 36 HA -0.07 0.04 0.34 -0.75 4.35 3.91 2joqA9 LEU 36 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.57 2joqA9 LEU 36 HB3 -0.06 0.05 0.05 -0.04 1.64 1.64 2joqA9 LEU 36 HG -0.11 0.29 0.03 -0.04 1.64 1.81 2joqA9 LEU 36 HD13 -0.08 -0.02 -0.26 -0.04 0.93 0.53 2joqA9 LEU 36 HD23 -0.08 -0.02 -0.26 -0.04 0.89 0.49 2joqA9 LEU 37 H -0.18 0.27 -0.44 -0.55 8.37 7.48 2joqA9 LEU 37 HA -0.01 0.03 0.41 -0.75 4.35 4.03 2joqA9 LEU 37 HB2 -0.97 0.12 0.13 -0.04 1.64 0.89 2joqA9 LEU 37 HB3 -0.94 -0.03 -0.03 -0.04 1.64 0.59 2joqA9 LEU 37 HG -0.30 0.31 0.08 -0.04 1.64 1.68 2joqA9 LEU 37 HD13 -0.52 -0.06 -0.15 -0.04 0.93 0.16 2joqA9 LEU 37 HD23 -0.23 -0.02 -0.09 -0.04 0.89 0.51 2joqA9 GLU 38 H -0.10 0.57 -0.10 -0.55 8.60 8.42 2joqA9 GLU 38 HA 0.20 0.08 0.31 -0.75 4.29 4.12 2joqA9 GLU 38 HB2 0.04 0.08 0.06 -0.04 2.09 2.23 2joqA9 GLU 38 HB3 0.10 -0.04 0.04 -0.04 1.99 2.05 2joqA9 GLU 38 HG2 0.48 -0.02 -0.03 -0.04 2.34 2.73 2joqA9 GLU 38 HG3 0.10 0.28 -0.03 -0.04 2.34 2.65 2joqA9 THR 39 H -0.06 0.33 -0.46 -0.55 8.28 7.54 2joqA9 THR 39 HA -0.09 0.03 0.33 -0.75 4.39 3.91 2joqA9 THR 39 HB -0.29 -0.05 0.04 -0.04 4.32 3.97 2joqA9 THR 39 HG23 -0.12 0.07 0.04 -0.04 1.22 1.17 2joqA9 TYR 40 H 0.05 0.34 -0.40 -0.55 8.29 7.73 2joqA9 TYR 40 HA 0.01 0.06 0.44 -0.75 4.56 4.32 2joqA9 TYR 40 HB2 0.03 0.13 0.07 -0.04 3.06 3.24 2joqA9 TYR 40 HB3 0.03 -0.07 0.13 -0.04 2.98 3.02 2joqA9 TYR 40 HD2 -0.03 0.11 0.09 -0.04 7.15 7.28 2joqA9 TYR 40 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.76 2joqA9 GLN 41 H 0.10 0.43 -0.60 -0.55 8.47 7.85 2joqA9 GLN 41 HA 0.09 0.07 0.29 -0.75 4.36 4.05 2joqA9 GLN 41 HB2 0.06 0.11 -0.21 -0.04 2.15 2.07 2joqA9 GLN 41 HB3 0.05 -0.08 0.17 -0.04 2.02 2.12 2joqA9 GLN 41 HG2 0.01 0.20 -0.15 -0.04 2.40 2.42 2joqA9 GLN 41 HG3 0.02 -0.08 -0.04 -0.04 2.39 2.25 2joqA9 GLN 41 HE21 0.03 0.46 0.14 -0.04 6.97 7.55 2joqA9 GLN 41 HE22 0.03 -0.15 0.01 -0.04 7.69 7.54 2joqA9 ARG 42 H 0.19 0.06 -0.48 -0.55 8.46 7.67 2joqA9 ARG 42 HA 0.10 0.19 0.88 -0.75 4.34 4.76 2joqA9 ARG 42 HB2 0.11 -0.03 0.09 -0.04 1.90 2.03 2joqA9 ARG 42 HB3 0.12 0.06 -0.06 -0.04 1.80 1.89 2joqA9 ARG 42 HG2 0.18 -0.05 -0.07 -0.04 1.67 1.70 2joqA9 ARG 42 HG3 0.18 0.04 -0.24 -0.04 1.67 1.61 2joqA9 ARG 42 HD2 0.01 0.05 0.04 -0.04 3.22 3.28 2joqA9 ARG 42 HD3 0.08 -0.16 0.06 -0.04 3.22 3.17 2joqA9 PRO 43 HA 0.01 0.05 0.46 -0.51 4.44 4.46 2joqA9 PRO 43 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 2joqA9 PRO 43 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2joqA9 PRO 43 HG2 0.06 -0.03 0.10 -0.04 2.03 2.12 2joqA9 PRO 43 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 2joqA9 PRO 43 HD2 0.08 0.05 0.24 -0.04 3.68 4.01 2joqA9 PRO 43 HD3 0.06 0.18 0.19 -0.04 3.65 4.04 2joqA9 PHE 44 H -0.29 0.22 0.24 -0.55 8.34 7.95 2joqA9 PHE 44 HA 0.06 0.32 0.77 -0.75 4.62 5.02 2joqA9 PHE 44 HB2 0.07 -0.05 -0.09 -0.04 3.15 3.05 2joqA9 PHE 44 HB3 0.06 0.09 -0.20 -0.04 3.06 2.97 2joqA9 PHE 44 HD2 0.05 0.13 -0.30 -0.04 7.28 7.12 2joqA9 PHE 44 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.25 2joqA9 PHE 44 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 2joqA9 LYS 45 H 0.22 0.48 0.24 -0.55 8.42 8.81 2joqA9 LYS 45 HA 0.01 0.16 1.01 -0.75 4.32 4.75 2joqA9 LYS 45 HB2 0.04 0.04 0.01 -0.04 1.87 1.92 2joqA9 LYS 45 HB3 0.09 -0.09 0.19 -0.04 1.79 1.94 2joqA9 LYS 45 HG2 0.08 0.01 -0.25 -0.04 1.46 1.25 2joqA9 LYS 45 HG3 0.03 0.03 0.03 -0.04 1.46 1.50 2joqA9 LYS 45 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 2joqA9 LYS 45 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.61 2joqA9 LYS 45 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 2joqA9 LYS 45 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2joqA9 LEU 46 H 0.10 0.21 0.14 -0.55 8.37 8.27 2joqA9 LEU 46 HA 0.21 0.17 0.92 -0.75 4.35 4.89 2joqA9 LEU 46 HB2 0.31 -0.01 -0.02 -0.04 1.64 1.88 2joqA9 LEU 46 HB3 0.15 0.01 0.17 -0.04 1.64 1.92 2joqA9 LEU 46 HG 0.14 0.02 -0.24 -0.04 1.64 1.53 2joqA9 LEU 46 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2joqA9 LEU 46 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2joqA9 GLU 47 H 0.21 0.52 0.35 -0.55 8.60 9.13 2joqA9 GLU 47 HA 0.18 0.18 0.96 -0.75 4.29 4.86 2joqA9 GLU 47 HB2 0.12 -0.03 0.07 -0.04 2.09 2.21 2joqA9 GLU 47 HB3 0.10 0.04 -0.03 -0.04 1.99 2.06 2joqA9 GLU 47 HG2 0.09 0.05 -0.18 -0.04 2.34 2.26 2joqA9 GLU 47 HG3 0.11 0.01 -0.36 -0.04 2.34 2.05 2joqA9 PHE 48 H 0.28 0.22 0.14 -0.55 8.34 8.43 2joqA9 PHE 48 HA -0.06 0.15 0.99 -0.75 4.62 4.95 2joqA9 PHE 48 HB2 0.13 -0.01 0.04 -0.04 3.15 3.27 2joqA9 PHE 48 HB3 0.04 0.00 0.17 -0.04 3.06 3.23 2joqA9 PHE 48 HD2 -0.61 -0.01 -0.11 -0.04 7.28 6.51 2joqA9 PHE 48 HE2 -0.05 -0.05 -0.12 -0.04 7.38 7.12 2joqA9 PHE 48 HZ 0.12 -0.04 -0.19 -0.04 7.32 7.17 2joqA9 LYS 49 H -0.38 0.58 0.25 -0.55 8.42 8.32 2joqA9 LYS 49 HA -0.14 0.08 0.53 -0.75 4.32 4.05 2joqA9 LYS 49 HB2 -0.20 -0.03 0.11 -0.04 1.87 1.70 2joqA9 LYS 49 HB3 -0.13 -0.02 -0.02 -0.04 1.79 1.58 2joqA9 LYS 49 HG2 -0.03 -0.05 -0.23 -0.04 1.46 1.11 2joqA9 LYS 49 HG3 -0.04 -0.00 -0.19 -0.04 1.46 1.19 2joqA9 LYS 49 HD2 -0.00 -0.01 -0.11 -0.04 1.69 1.52 2joqA9 LYS 49 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.54 2joqA9 LYS 49 HE2 -0.02 0.10 -0.18 -0.04 2.99 2.85 2joqA9 LYS 49 HE3 0.03 -0.08 -0.26 -0.04 2.99 2.64 2joqA9 ASN 50 H -0.51 0.26 0.25 -0.55 8.53 7.98 2joqA9 ASN 50 HA -0.28 0.23 0.82 -0.75 4.76 4.77 2joqA9 ASN 50 HB2 -0.15 -0.06 -0.05 -0.04 2.88 2.58 2joqA9 ASN 50 HB3 -0.10 -0.00 0.09 -0.04 2.79 2.74 2joqA9 ASN 50 HD21 -0.06 0.00 0.02 -0.04 7.03 6.95 2joqA9 ASN 50 HD22 -0.06 -0.00 -0.06 -0.04 7.74 7.58 2joqA9 THR 51 H -0.06 0.28 0.19 -0.55 8.28 8.14 2joqA9 THR 51 HA -0.02 0.17 0.78 -0.75 4.39 4.57 2joqA9 THR 51 HB 0.51 0.01 -0.05 -0.04 4.32 4.74 2joqA9 THR 51 HG23 0.18 0.01 -0.05 -0.04 1.22 1.32 2joqA9 SER 52 H 0.01 0.56 0.27 -0.55 8.46 8.75 2joqA9 SER 52 HA 0.03 0.12 0.50 -0.75 4.49 4.38 2joqA9 SER 52 HB2 0.23 0.12 0.16 -0.04 3.95 4.42 2joqA9 SER 52 HB3 0.12 -0.23 0.14 -0.04 3.93 3.91 2joqA9 LYS 53 H 0.03 0.16 0.21 -0.55 8.42 8.26 2joqA9 LYS 53 HA 0.02 0.18 0.41 -0.75 4.32 4.17 2joqA9 LYS 53 HB2 0.02 -0.05 0.15 -0.04 1.87 1.94 2joqA9 LYS 53 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 2joqA9 LYS 53 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 2joqA9 LYS 53 HG3 0.01 0.06 0.08 -0.04 1.46 1.57 2joqA9 LYS 53 HD2 0.01 -0.05 0.11 -0.04 1.69 1.71 2joqA9 LYS 53 HD3 0.01 -0.02 0.11 -0.04 1.68 1.73 2joqA9 LYS 53 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 2joqA9 LYS 53 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 2joqA9 ASN 54 H 0.02 -0.03 -0.22 -0.55 8.53 7.76 2joqA9 ASN 54 HA -0.01 0.24 0.62 -0.75 4.76 4.86 2joqA9 ASN 54 HB2 -0.03 0.09 0.11 -0.04 2.88 3.02 2joqA9 ASN 54 HB3 0.01 0.02 0.05 -0.04 2.79 2.82 2joqA9 ASN 54 HD21 -0.04 0.08 -0.00 -0.04 7.03 7.03 2joqA9 ASN 54 HD22 -0.10 0.01 -0.03 -0.04 7.74 7.59 2joqA9 ALA 55 H -0.04 0.23 -0.67 -0.55 8.40 7.38 2joqA9 ALA 55 HA -0.18 0.09 0.18 -0.75 4.34 3.67 2joqA9 ALA 55 HB3 0.01 0.06 -0.09 -0.04 1.41 1.35 2joqA9 LYS 56 H -0.21 -0.11 -0.62 -0.55 8.42 6.93 2joqA9 LYS 56 HA -0.32 0.22 0.58 -0.75 4.32 4.04 2joqA9 LYS 56 HB2 -0.31 0.07 0.00 -0.04 1.87 1.59 2joqA9 LYS 56 HB3 -0.74 -0.12 -0.02 -0.04 1.79 0.88 2joqA9 LYS 56 HG2 -0.94 -0.01 -0.14 -0.04 1.46 0.33 2joqA9 LYS 56 HG3 -0.36 0.05 0.06 -0.04 1.46 1.17 2joqA9 LYS 56 HD2 -0.81 -0.05 -0.06 -0.04 1.69 0.72 2joqA9 LYS 56 HD3 -0.36 0.02 -0.03 -0.04 1.68 1.27 2joqA9 LYS 56 HE2 -0.16 0.03 0.00 -0.04 2.99 2.83 2joqA9 LYS 56 HE3 -0.18 -0.02 -0.01 -0.04 2.99 2.73 2joqA9 PHE 57 H -0.23 -0.10 -0.16 -0.55 8.34 7.31 2joqA9 PHE 57 HA -0.10 0.31 0.76 -0.75 4.62 4.84 2joqA9 PHE 57 HB2 -0.09 -0.18 0.11 -0.04 3.15 2.95 2joqA9 PHE 57 HB3 -0.05 0.06 -0.09 -0.04 3.06 2.94 2joqA9 PHE 57 HD2 -0.03 -0.05 -0.08 -0.04 7.28 7.08 2joqA9 PHE 57 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 2joqA9 PHE 57 HZ -0.01 0.04 -0.05 -0.04 7.32 7.25 2joqA9 TYR 58 H 0.13 0.83 0.23 -0.55 8.29 8.92 2joqA9 TYR 58 HA 0.06 0.12 1.02 -0.75 4.56 5.02 2joqA9 TYR 58 HB2 0.19 0.08 0.06 -0.04 3.06 3.36 2joqA9 TYR 58 HB3 0.09 -0.01 -0.05 -0.04 2.98 2.96 2joqA9 TYR 58 HD2 0.23 -0.01 -0.35 -0.04 7.15 6.97 2joqA9 TYR 58 HE2 0.04 0.09 -0.11 -0.04 6.85 6.83 2joqA9 SER 59 H -0.19 0.68 0.28 -0.55 8.46 8.68 2joqA9 SER 59 HA 0.01 0.11 0.71 -0.75 4.49 4.56 2joqA9 SER 59 HB2 -0.23 -0.15 0.20 -0.04 3.95 3.73 2joqA9 SER 59 HB3 -0.08 0.04 -0.02 -0.04 3.93 3.83 2joqA9 PHE 60 H 0.20 0.75 0.43 -0.55 8.34 9.17 2joqA9 PHE 60 HA 0.08 0.15 1.13 -0.75 4.62 5.22 2joqA9 PHE 60 HB2 0.12 0.05 0.24 -0.04 3.15 3.52 2joqA9 PHE 60 HB3 0.13 -0.01 0.17 -0.04 3.06 3.31 2joqA9 PHE 60 HD2 0.19 0.15 -0.00 -0.04 7.28 7.58 2joqA9 PHE 60 HE2 0.16 0.10 -0.01 -0.04 7.38 7.60 2joqA9 PHE 60 HZ -0.01 -0.09 0.05 -0.04 7.32 7.24 2joqA9 ASN 61 H 0.27 0.66 0.35 -0.55 8.53 9.26 2joqA9 ASN 61 HA 0.15 0.24 0.97 -0.75 4.76 5.36 2joqA9 ASN 61 HB2 0.06 0.00 -0.16 -0.04 2.88 2.73 2joqA9 ASN 61 HB3 0.09 -0.04 0.04 -0.04 2.79 2.84 2joqA9 ASN 61 HD21 0.08 -0.03 -0.26 -0.04 7.03 6.78 2joqA9 ASN 61 HD22 0.04 0.00 -0.23 -0.04 7.74 7.51 2joqA9 VAL 62 H 0.20 0.62 0.31 -0.55 8.24 8.82 2joqA9 VAL 62 HA 0.20 0.52 1.18 -0.75 4.13 5.28 2joqA9 VAL 62 HB 0.24 -0.02 0.19 -0.04 2.12 2.50 2joqA9 VAL 62 HG13 0.15 -0.00 -0.20 -0.04 0.97 0.88 2joqA9 VAL 62 HG23 0.11 -0.02 -0.11 -0.04 0.95 0.90 2joqA9 SER 63 H 0.18 0.46 0.27 -0.55 8.46 8.83 2joqA9 SER 63 HA 0.14 0.34 1.04 -0.75 4.49 5.26 2joqA9 SER 63 HB2 0.06 0.04 -0.05 -0.04 3.95 3.95 2joqA9 SER 63 HB3 0.06 -0.02 -0.04 -0.04 3.93 3.89 2joqA9 MET 64 H 0.24 0.70 0.27 -0.55 8.47 9.13 2joqA9 MET 64 HA 0.18 0.23 0.90 -0.75 4.52 5.07 2joqA9 MET 64 HB2 0.16 0.09 0.10 -0.04 2.15 2.46 2joqA9 MET 64 HB3 0.23 -0.10 -0.16 -0.04 2.03 1.96 2joqA9 MET 64 HG2 0.41 0.01 -0.06 -0.04 2.63 2.94 2joqA9 MET 64 HG3 0.20 0.12 -0.27 -0.04 2.56 2.57 2joqA9 MET 64 HE3 -0.12 0.04 -0.01 -0.04 2.10 1.97 2joqA9 GLU 65 H 0.12 0.27 0.17 -0.55 8.60 8.62 2joqA9 GLU 65 HA 0.10 0.13 0.58 -0.75 4.29 4.35 2joqA9 GLU 65 HB2 0.08 0.01 0.04 -0.04 2.09 2.18 2joqA9 GLU 65 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.97 2joqA9 GLU 65 HG2 0.06 -0.02 -0.08 -0.04 2.34 2.26 2joqA9 GLU 65 HG3 0.08 0.07 0.07 -0.04 2.34 2.52 2joqA9 VAL 66 H 0.11 0.61 0.38 -0.55 8.24 8.79 2joqA9 VAL 66 HA 0.05 0.10 0.66 -0.75 4.13 4.18 2joqA9 VAL 66 HB 0.14 -0.05 0.04 -0.04 2.12 2.20 2joqA9 VAL 66 HG13 0.06 0.02 -0.17 -0.04 0.97 0.85 2joqA9 VAL 66 HG23 0.13 0.04 0.06 -0.04 0.95 1.14 2joqA9 SER 67 H 0.07 0.15 0.15 -0.55 8.46 8.29 2joqA9 SER 67 HA 0.15 0.13 0.74 -0.75 4.49 4.76 2joqA9 SER 67 HB2 0.07 0.05 0.06 -0.04 3.95 4.09 2joqA9 SER 67 HB3 0.05 -0.03 0.09 -0.04 3.93 4.00 2joqA9 ASN 68 H 0.04 0.06 0.14 -0.55 8.53 8.22 2joqA9 ASN 68 HA -0.49 0.27 0.48 -0.75 4.76 4.26 2joqA9 ASN 68 HB2 -0.20 -0.06 0.19 -0.04 2.88 2.77 2joqA9 ASN 68 HB3 -0.10 0.24 -0.06 -0.04 2.79 2.83 2joqA9 ASN 68 HD21 -0.03 0.07 -0.01 -0.04 7.03 7.02 2joqA9 ASN 68 HD22 -0.08 0.08 0.02 -0.04 7.74 7.72 2joqA9 GLU 69 H -0.43 0.28 0.16 -0.55 8.60 8.07 2joqA9 GLU 69 HA -0.23 0.12 0.34 -0.75 4.29 3.76 2joqA9 GLU 69 HB2 -0.30 0.10 0.11 -0.04 2.09 1.95 2joqA9 GLU 69 HB3 -0.20 0.02 0.10 -0.04 1.99 1.87 2joqA9 GLU 69 HG2 -0.13 -0.04 -0.13 -0.04 2.34 2.01 2joqA9 GLU 69 HG3 -0.17 0.03 0.05 -0.04 2.34 2.20 2joqA9 SER 70 H -0.13 0.10 -0.21 -0.55 8.46 7.68 2joqA9 SER 70 HA -0.05 0.11 0.40 -0.75 4.49 4.20 2joqA9 SER 70 HB2 -0.05 0.04 0.09 -0.04 3.95 4.00 2joqA9 SER 70 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 2joqA9 GLU 71 H -0.06 0.19 -0.30 -0.55 8.60 7.89 2joqA9 GLU 71 HA -0.02 0.10 0.58 -0.75 4.29 4.19 2joqA9 GLU 71 HB2 -0.05 0.05 0.21 -0.04 2.09 2.26 2joqA9 GLU 71 HB3 -0.20 0.11 0.09 -0.04 1.99 1.94 2joqA9 GLU 71 HG2 0.05 0.10 0.04 -0.04 2.34 2.49 2joqA9 GLU 71 HG3 0.01 -0.09 0.03 -0.04 2.34 2.25 2joqA9 ARG 72 H -0.10 0.22 -0.03 -0.55 8.46 8.00 2joqA9 ARG 72 HA -0.13 0.06 0.32 -0.75 4.34 3.83 2joqA9 ARG 72 HB2 -0.22 -0.03 0.07 -0.04 1.90 1.68 2joqA9 ARG 72 HB3 -0.29 0.05 0.12 -0.04 1.80 1.64 2joqA9 ARG 72 HG2 -1.51 -0.01 0.06 -0.04 1.67 0.16 2joqA9 ARG 72 HG3 -1.27 -0.01 -0.01 -0.04 1.67 0.33 2joqA9 ARG 72 HD2 -0.47 -0.01 -0.08 -0.04 3.22 2.61 2joqA9 ARG 72 HD3 -1.04 0.11 0.04 -0.04 3.22 2.28 2joqA9 ASN 73 H -0.09 0.54 -0.32 -0.55 8.53 8.12 2joqA9 ASN 73 HA 0.02 0.12 0.62 -0.75 4.76 4.76 2joqA9 ASN 73 HB2 -0.03 0.03 0.13 -0.04 2.88 2.98 2joqA9 ASN 73 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.72 2joqA9 ASN 73 HD21 -0.05 -0.03 -0.07 -0.04 7.03 6.84 2joqA9 ASN 73 HD22 -0.07 -0.02 -0.06 -0.04 7.74 7.55 2joqA9 GLU 74 H -0.00 0.52 0.02 -0.55 8.60 8.59 2joqA9 GLU 74 HA 0.04 0.01 0.32 -0.75 4.29 3.91 2joqA9 GLU 74 HB2 0.04 0.05 0.19 -0.04 2.09 2.34 2joqA9 GLU 74 HB3 0.07 -0.03 0.28 -0.04 1.99 2.26 2joqA9 GLU 74 HG2 0.18 0.01 -0.20 -0.04 2.34 2.28 2joqA9 GLU 74 HG3 0.06 -0.03 0.02 -0.04 2.34 2.34 2joqA9 ILE 75 H -0.05 0.71 -0.04 -0.55 8.25 8.32 2joqA9 ILE 75 HA -0.06 0.02 0.38 -0.75 4.18 3.77 2joqA9 ILE 75 HB -0.31 0.09 0.02 -0.04 1.89 1.66 2joqA9 ILE 75 HG12 -0.58 0.00 0.01 -0.04 1.49 0.88 2joqA9 ILE 75 HG13 -0.33 0.02 0.14 -0.04 1.21 1.00 2joqA9 ILE 75 HG23 -0.60 -0.01 -0.15 -0.04 0.93 0.13 2joqA9 ILE 75 HD13 -0.46 -0.02 -0.07 -0.04 0.88 0.29 2joqA9 PHE 76 H 0.09 0.30 -0.43 -0.55 8.34 7.75 2joqA9 PHE 76 HA -0.04 -0.03 0.30 -0.75 4.62 4.10 2joqA9 PHE 76 HB2 0.13 0.16 0.16 -0.04 3.15 3.56 2joqA9 PHE 76 HB3 0.01 0.19 0.17 -0.04 3.06 3.39 2joqA9 PHE 76 HD2 0.13 0.03 -0.15 -0.04 7.28 7.25 2joqA9 PHE 76 HE2 0.08 -0.04 -0.27 -0.04 7.38 7.11 2joqA9 PHE 76 HZ 0.06 0.04 -0.01 -0.04 7.32 7.37 2joqA9 GLN 77 H 0.07 0.51 -0.36 -0.55 8.47 8.14 2joqA9 GLN 77 HA -0.13 0.03 0.52 -0.75 4.36 4.02 2joqA9 GLN 77 HB2 0.01 0.17 0.15 -0.04 2.15 2.44 2joqA9 GLN 77 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.91 2joqA9 GLN 77 HG2 0.07 -0.05 -0.04 -0.04 2.40 2.35 2joqA9 GLN 77 HG3 0.13 0.26 -0.05 -0.04 2.39 2.69 2joqA9 GLN 77 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 2joqA9 GLN 77 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2joqA9 LYS 78 H -0.04 0.62 -0.00 -0.55 8.42 8.44 2joqA9 LYS 78 HA -0.04 0.01 0.39 -0.75 4.32 3.93 2joqA9 LYS 78 HB2 -0.06 0.15 0.18 -0.04 1.87 2.11 2joqA9 LYS 78 HB3 -0.04 -0.08 0.01 -0.04 1.79 1.64 2joqA9 LYS 78 HG2 0.03 0.34 -0.02 -0.04 1.46 1.77 2joqA9 LYS 78 HG3 0.11 -0.02 -0.06 -0.04 1.46 1.45 2joqA9 LYS 78 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2joqA9 LYS 78 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2joqA9 LYS 78 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.88 2joqA9 LYS 78 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.91 2joqA9 ILE 79 H -0.13 0.61 -0.28 -0.55 8.25 7.89 2joqA9 ILE 79 HA -0.09 -0.02 0.24 -0.75 4.18 3.55 2joqA9 ILE 79 HB -0.17 0.16 -0.02 -0.04 1.89 1.82 2joqA9 ILE 79 HG12 -0.14 -0.08 -0.05 -0.04 1.49 1.18 2joqA9 ILE 79 HG13 -0.20 0.40 0.01 -0.04 1.21 1.38 2joqA9 ILE 79 HG23 -0.03 -0.04 -0.11 -0.04 0.93 0.72 2joqA9 ILE 79 HD13 -0.17 -0.02 -0.15 -0.04 0.88 0.49 2joqA9 SER 80 H -0.17 0.35 -0.52 -0.55 8.46 7.57 2joqA9 SER 80 HA -0.09 0.04 0.53 -0.75 4.49 4.22 2joqA9 SER 80 HB2 -0.10 -0.04 0.07 -0.04 3.95 3.84 2joqA9 SER 80 HB3 -0.25 -0.00 0.05 -0.04 3.93 3.69 2joqA9 GLN 81 H -0.07 0.44 -0.40 -0.55 8.47 7.89 2joqA9 GLN 81 HA -0.04 0.07 0.36 -0.75 4.36 4.00 2joqA9 GLN 81 HB2 -0.04 0.18 0.12 -0.04 2.15 2.37 2joqA9 GLN 81 HB3 -0.03 -0.07 0.14 -0.04 2.02 2.02 2joqA9 GLN 81 HG2 -0.03 -0.06 -0.01 -0.04 2.40 2.26 2joqA9 GLN 81 HG3 -0.05 0.37 0.05 -0.04 2.39 2.73 2joqA9 GLN 81 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 2joqA9 GLN 81 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 2joqA9 LEU 82 H -0.04 0.22 -0.78 -0.55 8.37 7.22 2joqA9 LEU 82 HA -0.03 0.11 0.49 -0.75 4.35 4.17 2joqA9 LEU 82 HB2 -0.01 -0.10 -0.02 -0.04 1.64 1.47 2joqA9 LEU 82 HB3 -0.03 -0.10 0.08 -0.04 1.64 1.55 2joqA9 LEU 82 HG -0.05 0.38 -0.03 -0.04 1.64 1.90 2joqA9 LEU 82 HD13 -0.04 -0.06 -0.02 -0.04 0.93 0.77 2joqA9 LEU 82 HD23 -0.05 -0.05 -0.26 -0.04 0.89 0.49 2joqA9 ASP 83 H -0.02 0.36 -0.22 -0.55 8.40 7.97 2joqA9 ASP 83 HA -0.00 0.13 0.36 -0.75 4.63 4.37 2joqA9 ASP 83 HB2 -0.01 0.02 -0.11 -0.04 2.71 2.58 2joqA9 ASP 83 HB3 -0.00 0.23 0.20 -0.04 2.70 3.09 2joqA9 LYS 84 H 0.01 0.40 -1.07 -0.55 8.42 7.20 2joqA9 LYS 84 HA 0.03 0.10 0.46 -0.75 4.32 4.16 2joqA9 LYS 84 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.79 2joqA9 LYS 84 HB3 0.05 -0.11 0.08 -0.04 1.79 1.78 2joqA9 LYS 84 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 2joqA9 LYS 84 HG3 0.00 0.28 0.11 -0.04 1.46 1.81 2joqA9 LYS 84 HD2 -0.01 -0.06 0.09 -0.04 1.69 1.66 2joqA9 LYS 84 HD3 -0.00 -0.00 0.07 -0.04 1.68 1.70 2joqA9 LYS 84 HE2 -0.00 -0.01 0.06 -0.04 2.99 2.99 2joqA9 LYS 84 HE3 -0.01 0.12 0.10 -0.04 2.99 3.15 2joqA9 VAL 85 H 0.02 -0.01 -0.47 -0.55 8.24 7.23 2joqA9 VAL 85 HA 0.10 0.03 0.71 -0.75 4.13 4.21 2joqA9 VAL 85 HB 0.03 -0.05 -0.03 -0.04 2.12 2.03 2joqA9 VAL 85 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 2joqA9 VAL 85 HG23 0.06 -0.02 -0.21 -0.04 0.95 0.73 2joqA9 VAL 86 H 0.12 0.58 0.46 -0.55 8.24 8.85 2joqA9 VAL 86 HA 0.07 0.22 0.91 -0.75 4.13 4.58 2joqA9 VAL 86 HB 0.18 -0.03 0.06 -0.04 2.12 2.28 2joqA9 VAL 86 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 2joqA9 VAL 86 HG23 0.33 0.01 -0.08 -0.04 0.95 1.17 2joqA9 GLN 87 H 0.10 0.36 0.29 -0.55 8.47 8.68 2joqA9 GLN 87 HA 0.05 0.15 0.71 -0.75 4.36 4.52 2joqA9 GLN 87 HB2 0.04 0.08 -0.16 -0.04 2.15 2.08 2joqA9 GLN 87 HB3 0.05 -0.07 0.04 -0.04 2.02 2.00 2joqA9 GLN 87 HG2 0.01 -0.03 -0.07 -0.04 2.40 2.27 2joqA9 GLN 87 HG3 0.07 -0.02 -0.27 -0.04 2.39 2.13 2joqA9 GLN 87 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 2joqA9 GLN 87 HE22 0.04 0.01 0.04 -0.04 7.69 7.74 2joqA9 THR 88 H 0.07 0.24 0.13 -0.55 8.28 8.18 2joqA9 THR 88 HA 0.12 0.27 1.00 -0.75 4.39 5.03 2joqA9 THR 88 HB -0.09 0.03 -0.07 -0.04 4.32 4.15 2joqA9 THR 88 HG23 -0.09 -0.01 -0.30 -0.04 1.22 0.78 2joqA9 LEU 89 H 0.23 0.69 0.25 -0.55 8.37 9.00 2joqA9 LEU 89 HA 0.26 0.09 1.04 -0.75 4.35 4.99 2joqA9 LEU 89 HB2 0.13 -0.04 0.29 -0.04 1.64 1.98 2joqA9 LEU 89 HB3 0.10 0.02 0.10 -0.04 1.64 1.82 2joqA9 LEU 89 HG 0.05 0.01 -0.01 -0.04 1.64 1.66 2joqA9 LEU 89 HD13 0.09 0.04 -0.03 -0.04 0.93 0.99 2joqA9 LEU 89 HD23 0.08 -0.04 -0.23 -0.04 0.89 0.66 2joqA9 GLY 90 H 0.21 0.09 0.11 -0.55 8.43 8.31 2joqA9 GLY 90 HA2 0.40 0.20 0.50 -0.51 4.01 4.60 2joqA9 GLY 90 HA3 0.40 0.06 0.36 -0.51 4.01 4.33 2joqA9 SER 91 H -0.02 -0.06 0.10 -0.55 8.46 7.94 2joqA9 SER 91 HA -0.06 0.21 0.45 -0.75 4.49 4.34 2joqA9 SER 91 HB2 -0.28 -0.01 0.03 -0.04 3.95 3.65 2joqA9 SER 91 HB3 -0.17 0.03 0.07 -0.04 3.93 3.82