============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 4 0.840 -9.468 45.918 -3.001 -99.200 -91.000 TRP 12 1.040 -15.564 33.433 2.584 -99.200 -91.000 TRP6 12 1.020 -14.699 33.143 0.399 -99.200 -91.000 PHE 20 1.000 -20.491 36.871 -5.934 -99.200 -91.000 TYR 21 0.840 -17.069 34.705 -3.503 -99.200 -91.000 TRP 24 1.040 -15.683 41.223 -4.991 -99.200 -91.000 TRP6 24 1.020 -13.530 40.951 -4.039 -99.200 -91.000 PHE 30 1.000 -7.723 41.884 -5.200 -99.200 -91.000 PHE 38 1.000 -11.580 36.404 2.625 -99.200 -91.000 PHE 40 1.000 -16.618 33.950 8.159 -99.200 -91.000 HIS 45 0.900 -20.491 30.632 4.296 -99.200 -91.000 PHE 55 1.000 -8.507 28.580 -6.129 -99.200 -91.000 HIS 66 0.900 -9.693 26.560 9.529 -99.200 -91.000 TYR 83 0.840 -3.588 30.118 -5.778 -99.200 -91.000 TYR 84 0.840 -6.949 34.613 0.205 -99.200 -91.000 HIS 91 0.900 -20.646 26.399 2.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9rA1 MET 0 HA 0.02 -0.14 0.11 -0.75 4.52 3.75 1x9rA1 MET 0 HB2 -0.00 -0.07 0.02 -0.04 2.15 2.06 1x9rA1 MET 0 HB3 0.01 0.08 -0.05 -0.04 2.03 2.04 1x9rA1 MET 0 HG2 0.02 0.01 -0.03 -0.04 2.63 2.59 1x9rA1 MET 0 HG3 0.01 -0.05 0.02 -0.04 2.56 2.50 1x9rA1 MET 0 HE3 0.02 0.07 0.10 -0.04 2.10 2.24 1x9rA1 GLU 1 H 0.02 0.10 0.09 -0.55 8.60 8.27 1x9rA1 GLU 1 HA -0.14 0.30 0.96 -0.75 4.29 4.65 1x9rA1 GLU 1 HB2 -0.10 -0.06 0.04 -0.04 2.09 1.94 1x9rA1 GLU 1 HB3 -0.50 0.02 0.04 -0.04 1.99 1.52 1x9rA1 GLU 1 HG2 -0.08 0.17 -0.25 -0.04 2.34 2.14 1x9rA1 GLU 1 HG3 -0.00 0.00 -0.10 -0.04 2.34 2.20 1x9rA1 ASP 2 H -0.23 0.23 0.12 -0.55 8.40 7.98 1x9rA1 ASP 2 HA -0.02 0.21 1.02 -0.75 4.63 5.09 1x9rA1 ASP 2 HB2 -0.08 -0.02 0.12 -0.04 2.71 2.70 1x9rA1 ASP 2 HB3 -0.03 0.02 -0.04 -0.04 2.70 2.60 1x9rA1 TYR 3 H 0.20 0.75 0.32 -0.55 8.29 9.01 1x9rA1 TYR 3 HA 0.15 0.18 1.01 -0.75 4.56 5.15 1x9rA1 TYR 3 HB2 0.29 -0.03 0.05 -0.04 3.06 3.33 1x9rA1 TYR 3 HB3 0.59 0.01 -0.11 -0.04 2.98 3.42 1x9rA1 TYR 3 HD2 0.12 0.04 -0.12 -0.04 7.15 7.14 1x9rA1 TYR 3 HE2 -0.13 0.00 -0.07 -0.04 6.85 6.62 1x9rA1 ASP 4 H 0.29 0.21 0.12 -0.55 8.40 8.48 1x9rA1 ASP 4 HA -0.03 0.22 0.87 -0.75 4.63 4.93 1x9rA1 ASP 4 HB2 0.13 -0.07 0.20 -0.04 2.71 2.93 1x9rA1 ASP 4 HB3 0.02 0.10 0.05 -0.04 2.70 2.82 1x9rA1 VAL 5 H -0.44 0.43 0.14 -0.55 8.24 7.82 1x9rA1 VAL 5 HA -2.05 0.01 0.30 -0.75 4.13 1.63 1x9rA1 VAL 5 HB -0.95 -0.02 0.03 -0.04 2.12 1.13 1x9rA1 VAL 5 HG13 -0.79 0.02 -0.20 -0.04 0.97 -0.04 1x9rA1 VAL 5 HG23 -1.35 0.00 -0.12 -0.04 0.95 -0.56 1x9rA1 GLY 6 H -2.65 0.13 0.14 -0.55 8.43 5.50 1x9rA1 GLY 6 HA2 -0.16 -0.03 0.32 -0.51 4.01 3.63 1x9rA1 GLY 6 HA3 0.16 0.44 0.43 -0.51 4.01 4.54 1x9rA1 GLY 7 H -0.08 0.59 -0.24 -0.55 8.43 8.16 1x9rA1 GLY 7 HA2 0.20 0.05 0.33 -0.51 4.01 4.08 1x9rA1 GLY 7 HA3 0.22 0.04 0.56 -0.51 4.01 4.33 1x9rA1 ASP 8 H 0.12 0.16 0.20 -0.55 8.40 8.32 1x9rA1 ASP 8 HA 0.06 0.15 0.74 -0.75 4.63 4.82 1x9rA1 ASP 8 HB2 0.06 -0.01 0.11 -0.04 2.71 2.83 1x9rA1 ASP 8 HB3 0.04 0.02 0.10 -0.04 2.70 2.82 1x9rA1 MET 9 H 0.13 0.16 -0.09 -0.55 8.47 8.12 1x9rA1 MET 9 HA -0.02 0.02 0.38 -0.75 4.52 4.15 1x9rA1 MET 9 HB2 0.24 0.31 0.19 -0.04 2.15 2.84 1x9rA1 MET 9 HB3 -0.26 -0.00 0.00 -0.04 2.03 1.72 1x9rA1 MET 9 HG2 0.00 -0.09 0.02 -0.04 2.63 2.53 1x9rA1 MET 9 HG3 -0.28 -0.03 0.05 -0.04 2.56 2.26 1x9rA1 MET 9 HE3 -0.61 -0.01 0.01 -0.04 2.10 1.45 1x9rA1 GLU 10 H 0.08 0.09 -1.04 -0.55 8.60 7.20 1x9rA1 GLU 10 HA 0.07 0.14 0.19 -0.75 4.29 3.94 1x9rA1 GLU 10 HB2 0.11 0.15 -0.10 -0.04 2.09 2.21 1x9rA1 GLU 10 HB3 0.14 -0.09 0.13 -0.04 1.99 2.13 1x9rA1 GLU 10 HG2 0.06 0.03 -0.12 -0.04 2.34 2.26 1x9rA1 GLU 10 HG3 0.06 0.33 -0.60 -0.04 2.34 2.09 1x9rA1 TRP 11 H 0.33 0.43 0.22 -0.55 7.97 8.40 1x9rA1 TRP 11 HA 0.04 0.06 0.60 -0.75 4.62 4.56 1x9rA1 TRP 11 HB2 0.15 -0.13 0.03 -0.04 3.23 3.24 1x9rA1 TRP 11 HB3 0.23 0.10 0.06 -0.04 3.23 3.57 1x9rA1 TRP 11 HD1 -0.27 -0.07 -0.24 -0.04 7.22 6.60 1x9rA1 TRP 11 HE1 -0.23 0.46 -0.01 -0.04 10.20 10.37 1x9rA1 TRP 11 HE3 -0.57 0.06 -0.12 -0.04 7.59 6.92 1x9rA1 TRP 11 HZ2 -0.06 -0.04 -0.55 -0.04 7.44 6.74 1x9rA1 TRP 11 HZ3 -1.18 0.03 -0.21 -0.04 7.13 5.72 1x9rA1 TRP 11 HH2 -0.06 -0.06 -0.43 -0.04 7.19 6.60 1x9rA1 LYS 12 H 0.05 0.26 0.05 -0.55 8.42 8.23 1x9rA1 LYS 12 HA -0.91 0.13 0.83 -0.75 4.32 3.62 1x9rA1 LYS 12 HB2 -0.10 -0.09 0.05 -0.04 1.87 1.69 1x9rA1 LYS 12 HB3 -0.07 0.11 -0.23 -0.04 1.79 1.56 1x9rA1 LYS 12 HG2 -0.12 0.05 -0.18 -0.04 1.46 1.17 1x9rA1 LYS 12 HG3 -0.21 -0.05 -0.61 -0.04 1.46 0.55 1x9rA1 LYS 12 HD2 -0.10 0.25 -0.02 -0.04 1.69 1.79 1x9rA1 LYS 12 HD3 -0.28 -0.13 -0.07 -0.04 1.68 1.15 1x9rA1 LYS 12 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.80 1x9rA1 LYS 12 HE3 -0.10 -0.06 -0.03 -0.04 2.99 2.76 1x9rA1 ARG 13 H -0.14 0.12 0.10 -0.55 8.46 7.98 1x9rA1 ARG 13 HA -0.28 0.11 0.62 -0.75 4.34 4.04 1x9rA1 ARG 13 HB2 -0.61 -0.03 0.14 -0.04 1.90 1.35 1x9rA1 ARG 13 HB3 -0.22 -0.03 0.15 -0.04 1.80 1.65 1x9rA1 ARG 13 HG2 -0.17 0.16 -0.21 -0.04 1.67 1.41 1x9rA1 ARG 13 HG3 -0.27 -0.01 0.01 -0.04 1.67 1.36 1x9rA1 ARG 13 HD2 -0.44 -0.07 -0.01 -0.04 3.22 2.65 1x9rA1 ARG 13 HD3 -0.19 -0.02 -0.02 -0.04 3.22 2.95 1x9rA1 PRO 14 HA -0.24 -0.03 0.44 -0.51 4.44 4.10 1x9rA1 PRO 14 HB2 -0.04 0.19 0.03 -0.04 2.28 2.42 1x9rA1 PRO 14 HB3 -0.13 -0.04 0.07 -0.04 2.02 1.88 1x9rA1 PRO 14 HG2 -0.00 0.27 -0.07 -0.04 2.03 2.19 1x9rA1 PRO 14 HG3 0.12 0.04 -0.25 -0.04 2.03 1.90 1x9rA1 PRO 14 HD2 -0.10 0.02 0.14 -0.04 3.68 3.70 1x9rA1 PRO 14 HD3 -0.02 0.34 0.25 -0.04 3.65 4.18 1x9rA1 SER 15 H -0.16 0.06 0.20 -0.55 8.46 8.01 1x9rA1 SER 15 HA -0.06 0.13 0.54 -0.75 4.49 4.35 1x9rA1 SER 15 HB2 -0.08 -0.07 0.14 -0.04 3.95 3.90 1x9rA1 SER 15 HB3 -0.04 -0.00 0.05 -0.04 3.93 3.90 1x9rA1 ASP 16 H -0.05 0.00 0.06 -0.55 8.40 7.87 1x9rA1 ASP 16 HA 0.02 0.23 0.77 -0.75 4.63 4.89 1x9rA1 ASP 16 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 1x9rA1 ASP 16 HB3 0.09 -0.09 0.17 -0.04 2.70 2.84 1x9rA1 PRO 17 HA 0.06 0.36 0.46 -0.51 4.44 4.81 1x9rA1 PRO 17 HB2 0.05 -0.05 -0.02 -0.04 2.28 2.22 1x9rA1 PRO 17 HB3 0.04 0.10 0.01 -0.04 2.02 2.12 1x9rA1 PRO 17 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 1x9rA1 PRO 17 HG3 0.02 0.16 0.07 -0.04 2.03 2.23 1x9rA1 PRO 17 HD2 0.04 0.01 0.20 -0.04 3.68 3.88 1x9rA1 PRO 17 HD3 0.02 0.24 0.31 -0.04 3.65 4.18 1x9rA1 LYS 18 H 0.08 0.06 -0.30 -0.55 8.42 7.70 1x9rA1 LYS 18 HA 0.12 0.28 0.96 -0.75 4.32 4.92 1x9rA1 LYS 18 HB2 0.07 -0.04 0.16 -0.04 1.87 2.02 1x9rA1 LYS 18 HB3 0.07 0.06 0.03 -0.04 1.79 1.92 1x9rA1 LYS 18 HG2 0.05 0.04 0.00 -0.04 1.46 1.51 1x9rA1 LYS 18 HG3 0.06 -0.04 0.02 -0.04 1.46 1.46 1x9rA1 LYS 18 HD2 0.08 0.01 -0.33 -0.04 1.69 1.41 1x9rA1 LYS 18 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.59 1x9rA1 LYS 18 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1x9rA1 LYS 18 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1x9rA1 PHE 19 H 0.18 0.46 -0.22 -0.55 8.34 8.20 1x9rA1 PHE 19 HA -0.03 0.00 0.35 -0.75 4.62 4.19 1x9rA1 PHE 19 HB2 -0.13 -0.02 0.20 -0.04 3.15 3.16 1x9rA1 PHE 19 HB3 -0.30 0.09 0.17 -0.04 3.06 2.98 1x9rA1 PHE 19 HD2 -0.99 0.00 0.00 -0.04 7.28 6.25 1x9rA1 PHE 19 HE2 -0.24 0.03 0.02 -0.04 7.38 7.15 1x9rA1 PHE 19 HZ -0.05 0.14 0.09 -0.04 7.32 7.46 1x9rA1 TYR 20 H 0.18 0.31 -0.06 -0.55 8.29 8.17 1x9rA1 TYR 20 HA 0.05 0.00 0.52 -0.75 4.56 4.37 1x9rA1 TYR 20 HB2 0.28 0.25 0.25 -0.04 3.06 3.80 1x9rA1 TYR 20 HB3 0.34 -0.06 0.14 -0.04 2.98 3.36 1x9rA1 TYR 20 HD2 0.15 0.12 0.12 -0.04 7.15 7.50 1x9rA1 TYR 20 HE2 0.02 0.11 -0.03 -0.04 6.85 6.91 1x9rA1 ILE 21 H 0.18 0.23 -0.24 -0.55 8.25 7.88 1x9rA1 ILE 21 HA 0.19 0.05 0.54 -0.75 4.18 4.21 1x9rA1 ILE 21 HB 0.10 0.11 0.21 -0.04 1.89 2.28 1x9rA1 ILE 21 HG12 0.21 -0.01 0.08 -0.04 1.49 1.72 1x9rA1 ILE 21 HG13 0.21 0.02 0.13 -0.04 1.21 1.52 1x9rA1 ILE 21 HG23 0.09 -0.01 -0.03 -0.04 0.93 0.94 1x9rA1 ILE 21 HD13 0.13 -0.01 0.05 -0.04 0.88 1.02 1x9rA1 THR 22 H 0.03 0.56 -0.05 -0.55 8.28 8.27 1x9rA1 THR 22 HA -0.01 -0.00 0.42 -0.75 4.39 4.04 1x9rA1 THR 22 HB -0.13 0.23 0.22 -0.04 4.32 4.60 1x9rA1 THR 22 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 1x9rA1 TRP 23 H -0.05 0.46 0.01 -0.55 7.97 7.84 1x9rA1 TRP 23 HA -0.16 0.04 0.37 -0.75 4.62 4.11 1x9rA1 TRP 23 HB2 -0.58 -0.00 0.09 -0.04 3.23 2.70 1x9rA1 TRP 23 HB3 -0.10 0.05 0.08 -0.04 3.23 3.23 1x9rA1 TRP 23 HD1 -0.03 0.03 -0.05 -0.04 7.22 7.13 1x9rA1 TRP 23 HE1 0.08 0.03 0.02 -0.04 10.20 10.29 1x9rA1 TRP 23 HE3 0.12 0.16 -0.21 -0.04 7.59 7.62 1x9rA1 TRP 23 HZ2 0.16 -0.04 -0.27 -0.04 7.44 7.25 1x9rA1 TRP 23 HZ3 -0.07 0.01 -0.11 -0.04 7.13 6.92 1x9rA1 TRP 23 HH2 0.06 -0.02 -0.18 -0.04 7.19 7.01 1x9rA1 ALA 24 H 0.08 0.33 -0.54 -0.55 8.40 7.72 1x9rA1 ALA 24 HA -0.50 0.07 0.63 -0.75 4.34 3.79 1x9rA1 ALA 24 HB3 0.21 -0.01 0.12 -0.04 1.41 1.69 1x9rA1 THR 25 H -0.05 0.28 0.05 -0.55 8.28 8.01 1x9rA1 THR 25 HA -0.06 -0.07 0.47 -0.75 4.39 3.96 1x9rA1 THR 25 HB -0.05 -0.08 0.01 -0.04 4.32 4.16 1x9rA1 THR 25 HG23 0.00 0.14 0.15 -0.04 1.22 1.47 1x9rA1 GLY 26 H -0.11 0.11 0.23 -0.55 8.43 8.11 1x9rA1 GLY 26 HA2 -0.11 -0.05 0.34 -0.51 4.01 3.67 1x9rA1 GLY 26 HA3 -0.14 0.19 0.82 -0.51 4.01 4.38 1x9rA1 LYS 27 H -0.27 0.27 0.16 -0.55 8.42 8.02 1x9rA1 LYS 27 HA -0.37 0.11 0.92 -0.75 4.32 4.23 1x9rA1 LYS 27 HB2 -0.81 0.36 0.19 -0.04 1.87 1.57 1x9rA1 LYS 27 HB3 -1.35 -0.12 -0.07 -0.04 1.79 0.21 1x9rA1 LYS 27 HG2 -0.39 -0.01 -0.21 -0.04 1.46 0.81 1x9rA1 LYS 27 HG3 -0.58 0.14 -0.36 -0.04 1.46 0.62 1x9rA1 LYS 27 HD2 -1.14 -0.08 -0.04 -0.04 1.69 0.39 1x9rA1 LYS 27 HD3 -0.32 -0.09 -0.05 -0.04 1.68 1.18 1x9rA1 LYS 27 HE2 -1.86 0.69 0.16 -0.04 2.99 1.94 1x9rA1 LYS 27 HE3 -1.29 -0.18 -0.01 -0.04 2.99 1.47 1x9rA1 THR 28 H -0.31 0.22 0.07 -0.55 8.28 7.71 1x9rA1 THR 28 HA -0.18 0.16 0.88 -0.75 4.39 4.50 1x9rA1 THR 28 HB -0.10 0.00 0.16 -0.04 4.32 4.34 1x9rA1 THR 28 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.02 1x9rA1 PHE 29 H -0.05 0.25 0.09 -0.55 8.34 8.08 1x9rA1 PHE 29 HA -0.04 0.07 0.62 -0.75 4.62 4.52 1x9rA1 PHE 29 HB2 -0.08 0.02 0.01 -0.04 3.15 3.06 1x9rA1 PHE 29 HB3 -0.06 0.02 -0.06 -0.04 3.06 2.91 1x9rA1 PHE 29 HD2 -0.27 0.01 -0.04 -0.04 7.28 6.94 1x9rA1 PHE 29 HE2 -0.44 0.01 -0.05 -0.04 7.38 6.86 1x9rA1 PHE 29 HZ -0.63 0.05 -0.02 -0.04 7.32 6.67 1x9rA1 ARG 30 H 0.14 0.14 0.16 -0.55 8.46 8.35 1x9rA1 ARG 30 HA 0.06 0.25 0.89 -0.75 4.34 4.79 1x9rA1 ARG 30 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.86 1x9rA1 ARG 30 HB3 0.04 0.01 -0.09 -0.04 1.80 1.72 1x9rA1 ARG 30 HG2 0.02 0.02 -0.18 -0.04 1.67 1.49 1x9rA1 ARG 30 HG3 0.02 -0.03 -0.34 -0.04 1.67 1.28 1x9rA1 ARG 30 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1x9rA1 ARG 30 HD3 0.01 0.24 0.08 -0.04 3.22 3.51 1x9rA1 VAL 31 H 0.04 0.23 -0.03 -0.55 8.24 7.93 1x9rA1 VAL 31 HA 0.05 0.15 0.34 -0.75 4.13 3.91 1x9rA1 VAL 31 HB 0.03 -0.16 0.07 -0.04 2.12 2.01 1x9rA1 VAL 31 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.86 1x9rA1 VAL 31 HG23 0.03 0.02 -0.35 -0.04 0.95 0.61 1x9rA1 GLY 32 H 0.05 0.84 0.41 -0.55 8.43 9.19 1x9rA1 GLY 32 HA2 0.04 -0.05 0.36 -0.51 4.01 3.85 1x9rA1 GLY 32 HA3 0.04 0.13 0.73 -0.51 4.01 4.39 1x9rA1 ASP 33 H 0.09 0.46 -0.11 -0.55 8.40 8.29 1x9rA1 ASP 33 HA 0.09 0.08 0.66 -0.75 4.63 4.71 1x9rA1 ASP 33 HB2 0.21 0.09 0.16 -0.04 2.71 3.13 1x9rA1 ASP 33 HB3 0.36 0.02 0.07 -0.04 2.70 3.11 1x9rA1 GLU 34 H 0.13 0.62 0.41 -0.55 8.60 9.21 1x9rA1 GLU 34 HA 0.09 0.25 1.16 -0.75 4.29 5.03 1x9rA1 GLU 34 HB2 0.05 0.03 -0.15 -0.04 2.09 1.98 1x9rA1 GLU 34 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 1x9rA1 GLU 34 HG2 0.04 0.10 -0.38 -0.04 2.34 2.05 1x9rA1 GLU 34 HG3 0.04 -0.05 -0.36 -0.04 2.34 1.93 1x9rA1 LEU 35 H 0.05 0.75 0.33 -0.55 8.37 8.95 1x9rA1 LEU 35 HA 0.05 0.15 0.87 -0.75 4.35 4.67 1x9rA1 LEU 35 HB2 -0.07 -0.04 0.09 -0.04 1.64 1.58 1x9rA1 LEU 35 HB3 -0.51 -0.02 -0.06 -0.04 1.64 1.01 1x9rA1 LEU 35 HG -0.05 0.03 -0.11 -0.04 1.64 1.46 1x9rA1 LEU 35 HD13 -0.46 -0.01 -0.14 -0.04 0.93 0.27 1x9rA1 LEU 35 HD23 -0.07 -0.00 -0.15 -0.04 0.89 0.63 1x9rA1 GLU 36 H -0.16 0.58 0.36 -0.55 8.60 8.84 1x9rA1 GLU 36 HA 0.00 0.37 1.10 -0.75 4.29 5.01 1x9rA1 GLU 36 HB2 -0.01 -0.00 -0.15 -0.04 2.09 1.89 1x9rA1 GLU 36 HB3 -0.04 -0.02 0.11 -0.04 1.99 2.00 1x9rA1 GLU 36 HG2 -0.02 -0.04 -0.39 -0.04 2.34 1.85 1x9rA1 GLU 36 HG3 0.00 0.02 -0.20 -0.04 2.34 2.12 1x9rA1 PHE 37 H 0.23 0.73 0.25 -0.55 8.34 9.01 1x9rA1 PHE 37 HA -0.16 0.13 0.83 -0.75 4.62 4.67 1x9rA1 PHE 37 HB2 -0.06 -0.06 0.11 -0.04 3.15 3.10 1x9rA1 PHE 37 HB3 -0.32 0.05 -0.09 -0.04 3.06 2.66 1x9rA1 PHE 37 HD2 -1.42 0.14 -0.12 -0.04 7.28 5.84 1x9rA1 PHE 37 HE2 -1.13 0.01 -0.18 -0.04 7.38 6.04 1x9rA1 PHE 37 HZ -1.38 0.00 -0.16 -0.04 7.32 5.74 1x9rA1 ASP 38 H 0.16 0.22 0.17 -0.55 8.40 8.40 1x9rA1 ASP 38 HA -0.07 0.11 0.92 -0.75 4.63 4.83 1x9rA1 ASP 38 HB2 0.07 0.02 0.09 -0.04 2.71 2.84 1x9rA1 ASP 38 HB3 0.03 0.04 -0.03 -0.04 2.70 2.69 1x9rA1 PHE 39 H -0.28 0.30 0.20 -0.55 8.34 8.01 1x9rA1 PHE 39 HA 0.16 0.12 0.44 -0.75 4.62 4.58 1x9rA1 PHE 39 HB2 0.36 -0.04 0.04 -0.04 3.15 3.47 1x9rA1 PHE 39 HB3 0.26 0.33 -0.08 -0.04 3.06 3.54 1x9rA1 PHE 39 HD2 0.27 0.09 -0.58 -0.04 7.28 7.02 1x9rA1 PHE 39 HE2 0.09 0.06 -0.26 -0.04 7.38 7.22 1x9rA1 PHE 39 HZ 0.06 -0.01 -0.57 -0.04 7.32 6.76 1x9rA1 ALA 40 H 0.36 0.16 0.12 -0.55 8.40 8.49 1x9rA1 ALA 40 HA 0.08 0.12 0.73 -0.75 4.34 4.51 1x9rA1 ALA 40 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1x9rA1 ALA 41 H 0.07 0.13 0.21 -0.55 8.40 8.25 1x9rA1 ALA 41 HA 0.20 0.11 0.47 -0.75 4.34 4.37 1x9rA1 ALA 41 HB3 0.05 0.02 0.16 -0.04 1.41 1.60 1x9rA1 GLY 42 H 0.19 0.28 0.27 -0.55 8.43 8.62 1x9rA1 GLY 42 HA2 0.05 0.01 0.41 -0.51 4.01 3.97 1x9rA1 GLY 42 HA3 0.04 0.08 0.48 -0.51 4.01 4.11 1x9rA1 MET 43 H 0.11 0.47 -0.48 -0.55 8.47 8.03 1x9rA1 MET 43 HA -0.11 0.08 0.59 -0.75 4.52 4.34 1x9rA1 MET 43 HB2 0.08 0.04 0.08 -0.04 2.15 2.31 1x9rA1 MET 43 HB3 -0.21 -0.05 0.07 -0.04 2.03 1.80 1x9rA1 MET 43 HG2 0.05 0.09 -0.14 -0.04 2.63 2.59 1x9rA1 MET 43 HG3 0.02 -0.05 0.00 -0.04 2.56 2.49 1x9rA1 MET 43 HE3 -0.05 -0.01 0.04 -0.04 2.10 2.03 1x9rA1 HIS 44 H 0.06 0.28 0.01 -0.55 8.41 8.21 1x9rA1 HIS 44 HA -0.12 0.06 0.54 -0.75 4.63 4.35 1x9rA1 HIS 44 HB2 -0.44 -0.02 -0.12 -0.04 3.26 2.64 1x9rA1 HIS 44 HB3 -0.37 -0.02 0.06 -0.04 3.20 2.83 1x9rA1 HIS 44 HD2 0.14 -0.14 -0.03 -0.04 6.97 6.89 1x9rA1 HIS 44 HE1 -0.44 -0.11 0.04 -0.04 7.75 7.19 1x9rA1 ASP 45 H -0.09 0.28 0.21 -0.55 8.40 8.25 1x9rA1 ASP 45 HA -0.41 0.15 0.41 -0.75 4.63 4.03 1x9rA1 ASP 45 HB2 0.05 0.22 0.23 -0.04 2.71 3.18 1x9rA1 ASP 45 HB3 0.02 0.09 -0.18 -0.04 2.70 2.59 1x9rA1 VAL 46 H 0.02 0.72 0.33 -0.55 8.24 8.77 1x9rA1 VAL 46 HA 0.05 0.33 0.99 -0.75 4.13 4.74 1x9rA1 VAL 46 HB -0.20 -0.07 0.04 -0.04 2.12 1.85 1x9rA1 VAL 46 HG13 -0.57 -0.00 -0.20 -0.04 0.97 0.16 1x9rA1 VAL 46 HG23 -0.63 0.01 -0.26 -0.04 0.95 0.02 1x9rA1 ALA 47 H 0.09 0.53 0.29 -0.55 8.40 8.77 1x9rA1 ALA 47 HA 0.13 0.25 1.05 -0.75 4.34 5.02 1x9rA1 ALA 47 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1x9rA1 VAL 48 H 0.05 0.57 0.28 -0.55 8.24 8.59 1x9rA1 VAL 48 HA -0.09 0.24 0.91 -0.75 4.13 4.44 1x9rA1 VAL 48 HB 0.00 -0.15 0.20 -0.04 2.12 2.13 1x9rA1 VAL 48 HG13 -0.17 0.02 -0.02 -0.04 0.97 0.76 1x9rA1 VAL 48 HG23 0.11 0.00 -0.10 -0.04 0.95 0.93 1x9rA1 VAL 49 H -0.03 0.60 0.28 -0.55 8.24 8.55 1x9rA1 VAL 49 HA -0.00 0.09 0.99 -0.75 4.13 4.45 1x9rA1 VAL 49 HB 0.02 -0.12 0.00 -0.04 2.12 1.98 1x9rA1 VAL 49 HG13 0.02 0.05 -0.42 -0.04 0.97 0.58 1x9rA1 VAL 49 HG23 0.14 0.07 -0.31 -0.04 0.95 0.82 1x9rA1 THR 50 H -0.02 0.12 0.13 -0.55 8.28 7.96 1x9rA1 THR 50 HA -0.04 0.26 0.73 -0.75 4.39 4.59 1x9rA1 THR 50 HB -0.08 -0.07 0.23 -0.04 4.32 4.35 1x9rA1 THR 50 HG23 -0.02 0.06 0.05 -0.04 1.22 1.27 1x9rA1 LYS 51 H -0.29 0.20 0.16 -0.55 8.42 7.94 1x9rA1 LYS 51 HA -1.31 0.18 0.43 -0.75 4.32 2.86 1x9rA1 LYS 51 HB2 -0.66 0.08 0.10 -0.04 1.87 1.35 1x9rA1 LYS 51 HB3 -0.25 -0.03 0.13 -0.04 1.79 1.60 1x9rA1 LYS 51 HG2 -0.17 -0.02 -0.23 -0.04 1.46 1.00 1x9rA1 LYS 51 HG3 -0.33 0.05 0.01 -0.04 1.46 1.15 1x9rA1 LYS 51 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.65 1x9rA1 LYS 51 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 1x9rA1 LYS 51 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1x9rA1 LYS 51 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1x9rA1 ASP 52 H -0.13 0.08 -0.08 -0.55 8.40 7.73 1x9rA1 ASP 52 HA -0.04 0.14 0.45 -0.75 4.63 4.43 1x9rA1 ASP 52 HB2 -0.05 -0.04 0.06 -0.04 2.71 2.65 1x9rA1 ASP 52 HB3 -0.03 0.08 -0.02 -0.04 2.70 2.69 1x9rA1 ALA 53 H -0.05 0.01 -0.28 -0.55 8.40 7.53 1x9rA1 ALA 53 HA -0.02 0.05 0.31 -0.75 4.34 3.93 1x9rA1 ALA 53 HB3 -0.01 0.08 0.02 -0.04 1.41 1.46 1x9rA1 PHE 54 H 0.05 0.28 -0.58 -0.55 8.34 7.54 1x9rA1 PHE 54 HA 0.01 0.05 0.30 -0.75 4.62 4.22 1x9rA1 PHE 54 HB2 -0.09 0.04 -0.04 -0.04 3.15 3.02 1x9rA1 PHE 54 HB3 -0.27 0.12 0.17 -0.04 3.06 3.04 1x9rA1 PHE 54 HD2 0.10 -0.01 -0.16 -0.04 7.28 7.17 1x9rA1 PHE 54 HE2 0.19 -0.02 -0.19 -0.04 7.38 7.32 1x9rA1 PHE 54 HZ 0.19 -0.01 -0.21 -0.04 7.32 7.24 1x9rA1 ASP 55 H 0.12 0.56 -0.04 -0.55 8.40 8.49 1x9rA1 ASP 55 HA -0.02 0.04 0.34 -0.75 4.63 4.24 1x9rA1 ASP 55 HB2 0.02 0.03 0.14 -0.04 2.71 2.85 1x9rA1 ASP 55 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 1x9rA1 ASN 56 H -0.03 0.41 -0.31 -0.55 8.53 8.06 1x9rA1 ASN 56 HA -0.04 0.21 0.80 -0.75 4.76 4.98 1x9rA1 ASN 56 HB2 -0.02 -0.01 -0.02 -0.04 2.88 2.78 1x9rA1 ASN 56 HB3 -0.03 -0.03 0.07 -0.04 2.79 2.76 1x9rA1 ASN 56 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.86 1x9rA1 ASN 56 HD22 -0.02 0.09 -0.03 -0.04 7.74 7.73 1x9rA1 CYS 57 H -0.09 0.32 -0.53 -0.55 8.50 7.65 1x9rA1 CYS 57 HA -0.07 0.06 0.23 -0.75 4.58 4.04 1x9rA1 CYS 57 HB2 -0.06 0.12 -0.31 -0.04 2.97 2.69 1x9rA1 CYS 57 HB3 -0.05 -0.11 0.12 -0.04 2.97 2.89 1x9rA1 LYS 58 H -0.03 0.40 -0.02 -0.55 8.42 8.22 1x9rA1 LYS 58 HA -0.03 0.03 0.63 -0.75 4.32 4.19 1x9rA1 LYS 58 HB2 -0.03 0.02 -0.05 -0.04 1.87 1.78 1x9rA1 LYS 58 HB3 -0.02 -0.12 0.08 -0.04 1.79 1.69 1x9rA1 LYS 58 HG2 -0.03 0.21 -0.18 -0.04 1.46 1.42 1x9rA1 LYS 58 HG3 -0.03 -0.08 0.02 -0.04 1.46 1.33 1x9rA1 LYS 58 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.56 1x9rA1 LYS 58 HD3 -0.02 -0.07 -0.07 -0.04 1.68 1.48 1x9rA1 LYS 58 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.81 1x9rA1 LYS 58 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1x9rA1 LYS 59 H -0.05 0.11 0.18 -0.55 8.42 8.11 1x9rA1 LYS 59 HA -0.07 0.15 0.60 -0.75 4.32 4.25 1x9rA1 LYS 59 HB2 -0.07 -0.04 -0.01 -0.04 1.87 1.71 1x9rA1 LYS 59 HB3 -0.11 -0.06 0.03 -0.04 1.79 1.61 1x9rA1 LYS 59 HG2 -0.06 0.01 -0.13 -0.04 1.46 1.24 1x9rA1 LYS 59 HG3 -0.05 0.10 0.07 -0.04 1.46 1.54 1x9rA1 LYS 59 HD2 -0.06 -0.09 0.04 -0.04 1.69 1.53 1x9rA1 LYS 59 HD3 -0.08 0.07 0.10 -0.04 1.68 1.73 1x9rA1 LYS 59 HE2 -0.06 -0.06 -0.00 -0.04 2.99 2.82 1x9rA1 LYS 59 HE3 -0.05 -0.02 0.05 -0.04 2.99 2.93 1x9rA1 GLU 60 H -0.05 -0.02 -0.00 -0.55 8.60 7.98 1x9rA1 GLU 60 HA -0.06 0.11 0.49 -0.75 4.29 4.07 1x9rA1 GLU 60 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.03 1x9rA1 GLU 60 HB3 -0.03 0.01 0.04 -0.04 1.99 1.96 1x9rA1 GLU 60 HG2 -0.03 0.02 0.01 -0.04 2.34 2.31 1x9rA1 GLU 60 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.28 1x9rA1 ASN 61 H -0.03 0.06 0.11 -0.55 8.53 8.12 1x9rA1 ASN 61 HA -0.01 0.02 0.33 -0.75 4.76 4.34 1x9rA1 ASN 61 HB2 -0.02 -0.09 -0.17 -0.04 2.88 2.56 1x9rA1 ASN 61 HB3 -0.02 0.06 0.10 -0.04 2.79 2.89 1x9rA1 ASN 61 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.97 1x9rA1 ASN 61 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.64 1x9rA1 PRO 62 HA -0.01 0.07 0.51 -0.51 4.44 4.50 1x9rA1 PRO 62 HB2 0.03 -0.09 -0.24 -0.04 2.28 1.94 1x9rA1 PRO 62 HB3 0.02 0.15 0.03 -0.04 2.02 2.18 1x9rA1 PRO 62 HG2 -0.18 -0.06 -0.02 -0.04 2.03 1.73 1x9rA1 PRO 62 HG3 -0.09 0.05 -0.08 -0.04 2.03 1.86 1x9rA1 PRO 62 HD2 -0.07 -0.10 -0.11 -0.04 3.68 3.36 1x9rA1 PRO 62 HD3 -0.05 0.32 -1.15 -0.04 3.65 2.73 1x9rA1 ILE 63 H 0.00 0.61 0.41 -0.55 8.25 8.73 1x9rA1 ILE 63 HA 0.01 0.05 0.63 -0.75 4.18 4.10 1x9rA1 ILE 63 HB -0.01 0.05 0.07 -0.04 1.89 1.96 1x9rA1 ILE 63 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.45 1x9rA1 ILE 63 HG13 -0.01 -0.02 0.09 -0.04 1.21 1.22 1x9rA1 ILE 63 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.84 1x9rA1 ILE 63 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.60 1x9rA1 SER 64 H 0.03 0.33 0.24 -0.55 8.46 8.52 1x9rA1 SER 64 HA 0.05 0.18 0.60 -0.75 4.49 4.56 1x9rA1 SER 64 HB2 0.04 -0.10 0.01 -0.04 3.95 3.85 1x9rA1 SER 64 HB3 0.04 0.02 -0.01 -0.04 3.93 3.94 1x9rA1 HIS 65 H 0.09 0.32 0.16 -0.55 8.41 8.42 1x9rA1 HIS 65 HA -0.00 0.27 0.97 -0.75 4.63 5.11 1x9rA1 HIS 65 HB2 0.00 0.04 -0.10 -0.04 3.26 3.17 1x9rA1 HIS 65 HB3 0.01 -0.02 0.06 -0.04 3.20 3.20 1x9rA1 HIS 65 HD2 -0.00 0.19 -0.08 -0.04 6.97 7.03 1x9rA1 HIS 65 HE1 -0.00 -0.01 -0.10 -0.04 7.75 7.60 1x9rA1 MET 66 H -0.02 0.90 0.38 -0.55 8.47 9.19 1x9rA1 MET 66 HA -0.14 0.09 0.86 -0.75 4.52 4.58 1x9rA1 MET 66 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.11 1x9rA1 MET 66 HB3 -0.00 0.03 0.09 -0.04 2.03 2.10 1x9rA1 MET 66 HG2 -0.01 0.05 -0.07 -0.04 2.63 2.55 1x9rA1 MET 66 HG3 -0.02 0.13 -0.48 -0.04 2.56 2.15 1x9rA1 MET 66 HE3 0.02 0.02 -0.14 -0.04 2.10 1.96 1x9rA1 THR 67 H -0.07 0.10 0.19 -0.55 8.28 7.96 1x9rA1 THR 67 HA 0.08 0.20 1.05 -0.75 4.39 4.97 1x9rA1 THR 67 HB 0.03 0.00 0.08 -0.04 4.32 4.38 1x9rA1 THR 67 HG23 -0.23 0.00 -0.16 -0.04 1.22 0.78 1x9rA1 THR 68 H 0.04 0.03 0.11 -0.55 8.28 7.92 1x9rA1 THR 68 HA 0.08 0.23 1.08 -0.75 4.39 5.03 1x9rA1 THR 68 HB -0.00 0.05 0.02 -0.04 4.32 4.35 1x9rA1 THR 68 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 1x9rA1 PRO 69 HA -0.84 0.07 0.22 -0.51 4.44 3.39 1x9rA1 PRO 69 HB2 -0.22 -0.04 0.16 -0.04 2.28 2.14 1x9rA1 PRO 69 HB3 -0.63 0.34 0.19 -0.04 2.02 1.88 1x9rA1 PRO 69 HG2 -0.03 -0.16 0.02 -0.04 2.03 1.82 1x9rA1 PRO 69 HG3 -0.18 0.07 -0.27 -0.04 2.03 1.62 1x9rA1 PRO 69 HD2 -0.04 0.07 0.24 -0.04 3.68 3.91 1x9rA1 PRO 69 HD3 0.09 0.31 0.43 -0.04 3.65 4.44 1x9rA1 PRO 70 HA -0.08 0.19 0.31 -0.51 4.44 4.35 1x9rA1 PRO 70 HB2 -0.03 -0.01 -0.09 -0.04 2.28 2.12 1x9rA1 PRO 70 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.89 1x9rA1 PRO 70 HG2 -0.04 0.01 0.16 -0.04 2.03 2.12 1x9rA1 PRO 70 HG3 -0.05 -0.01 0.01 -0.04 2.03 1.95 1x9rA1 PRO 70 HD2 -0.08 0.46 1.37 -0.04 3.68 5.38 1x9rA1 PRO 70 HD3 -0.11 0.00 -0.90 -0.04 3.65 2.60 1x9rA1 VAL 71 H 0.05 0.57 0.24 -0.55 8.24 8.55 1x9rA1 VAL 71 HA 0.03 0.30 1.07 -0.75 4.13 4.78 1x9rA1 VAL 71 HB 0.11 -0.08 0.11 -0.04 2.12 2.22 1x9rA1 VAL 71 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 1x9rA1 VAL 71 HG23 0.18 0.01 -0.20 -0.04 0.95 0.90 1x9rA1 LYS 72 H 0.03 0.25 0.03 -0.55 8.42 8.18 1x9rA1 LYS 72 HA 0.06 0.37 1.06 -0.75 4.32 5.06 1x9rA1 LYS 72 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 1x9rA1 LYS 72 HB3 0.03 0.01 -0.09 -0.04 1.79 1.69 1x9rA1 LYS 72 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 1x9rA1 LYS 72 HG3 0.01 -0.01 -0.34 -0.04 1.46 1.08 1x9rA1 LYS 72 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 1x9rA1 LYS 72 HD3 0.01 0.00 -0.10 -0.04 1.68 1.55 1x9rA1 LYS 72 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.82 1x9rA1 LYS 72 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.89 1x9rA1 ILE 73 H 0.07 0.70 0.27 -0.55 8.25 8.74 1x9rA1 ILE 73 HA 0.05 0.17 0.97 -0.75 4.18 4.61 1x9rA1 ILE 73 HB 0.09 -0.04 0.03 -0.04 1.89 1.92 1x9rA1 ILE 73 HG12 0.05 0.05 -0.15 -0.04 1.49 1.40 1x9rA1 ILE 73 HG13 0.05 -0.08 -0.58 -0.04 1.21 0.55 1x9rA1 ILE 73 HG23 0.13 0.01 -0.17 -0.04 0.93 0.86 1x9rA1 ILE 73 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 1x9rA1 MET 74 H 0.05 0.14 0.12 -0.55 8.47 8.23 1x9rA1 MET 74 HA 0.06 0.26 0.86 -0.75 4.52 4.95 1x9rA1 MET 74 HB2 0.04 0.00 -0.02 -0.04 2.15 2.12 1x9rA1 MET 74 HB3 0.04 -0.06 0.04 -0.04 2.03 2.01 1x9rA1 MET 74 HG2 0.04 -0.09 -0.36 -0.04 2.63 2.17 1x9rA1 MET 74 HG3 0.05 0.19 -0.15 -0.04 2.56 2.61 1x9rA1 MET 74 HE3 0.03 0.08 -0.09 -0.04 2.10 2.09 1x9rA1 LEU 75 H 0.07 0.85 0.24 -0.55 8.37 9.00 1x9rA1 LEU 75 HA 0.06 0.08 0.75 -0.75 4.35 4.49 1x9rA1 LEU 75 HB2 0.09 0.06 0.13 -0.04 1.64 1.88 1x9rA1 LEU 75 HB3 0.06 0.03 -0.06 -0.04 1.64 1.63 1x9rA1 LEU 75 HG 0.08 0.07 -0.16 -0.04 1.64 1.60 1x9rA1 LEU 75 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 1x9rA1 LEU 75 HD23 0.07 0.01 -0.21 -0.04 0.89 0.72 1x9rA1 ASN 76 H 0.04 0.20 0.09 -0.55 8.53 8.31 1x9rA1 ASN 76 HA 0.03 0.18 1.17 -0.75 4.76 5.39 1x9rA1 ASN 76 HB2 0.02 0.00 0.13 -0.04 2.88 2.99 1x9rA1 ASN 76 HB3 0.03 0.01 -0.16 -0.04 2.79 2.63 1x9rA1 ASN 76 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 1x9rA1 ASN 76 HD22 0.03 -0.02 -0.14 -0.04 7.74 7.57 1x9rA1 THR 77 H 0.02 0.15 0.01 -0.55 8.28 7.91 1x9rA1 THR 77 HA 0.01 0.15 0.68 -0.75 4.39 4.48 1x9rA1 THR 77 HB 0.01 0.11 0.05 -0.04 4.32 4.45 1x9rA1 THR 77 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1x9rA1 THR 78 H 0.01 0.06 0.05 -0.55 8.28 7.85 1x9rA1 THR 78 HA 0.01 0.12 0.26 -0.75 4.39 4.02 1x9rA1 THR 78 HB 0.01 0.08 0.09 -0.04 4.32 4.46 1x9rA1 THR 78 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.97 1x9rA1 GLY 79 H -0.01 0.78 0.35 -0.55 8.43 9.00 1x9rA1 GLY 79 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.82 1x9rA1 GLY 79 HA3 -0.02 0.22 0.89 -0.51 4.01 4.59 1x9rA1 PRO 80 HA -0.24 0.31 0.80 -0.51 4.44 4.80 1x9rA1 PRO 80 HB2 -0.26 0.00 0.01 -0.04 2.28 1.99 1x9rA1 PRO 80 HB3 -0.11 0.00 0.13 -0.04 2.02 2.00 1x9rA1 PRO 80 HG2 0.04 0.02 0.15 -0.04 2.03 2.19 1x9rA1 PRO 80 HG3 0.05 0.01 0.10 -0.04 2.03 2.14 1x9rA1 PRO 80 HD2 -0.01 0.12 0.26 -0.04 3.68 4.00 1x9rA1 PRO 80 HD3 -0.02 0.09 0.20 -0.04 3.65 3.88 1x9rA1 GLN 81 H -0.47 0.57 0.39 -0.55 8.47 8.42 1x9rA1 GLN 81 HA -0.29 0.14 0.81 -0.75 4.36 4.26 1x9rA1 GLN 81 HB2 -0.14 -0.06 0.03 -0.04 2.15 1.94 1x9rA1 GLN 81 HB3 -0.33 -0.01 -0.06 -0.04 2.02 1.58 1x9rA1 GLN 81 HG2 -0.10 0.12 -0.40 -0.04 2.40 1.99 1x9rA1 GLN 81 HG3 -0.00 -0.05 -0.12 -0.04 2.39 2.18 1x9rA1 GLN 81 HE21 -0.03 -0.05 -0.05 -0.04 6.97 6.80 1x9rA1 GLN 81 HE22 -0.03 0.07 -0.16 -0.04 7.69 7.53 1x9rA1 TYR 82 H -0.30 0.25 0.19 -0.55 8.29 7.89 1x9rA1 TYR 82 HA -0.30 0.31 1.18 -0.75 4.56 5.00 1x9rA1 TYR 82 HB2 -0.13 0.15 -0.03 -0.04 3.06 3.01 1x9rA1 TYR 82 HB3 -0.16 0.03 -0.04 -0.04 2.98 2.77 1x9rA1 TYR 82 HD2 -0.94 0.09 -0.08 -0.04 7.15 6.18 1x9rA1 TYR 82 HE2 -0.25 0.03 -0.09 -0.04 6.85 6.51 1x9rA1 TYR 83 H 0.34 0.76 0.42 -0.55 8.29 9.25 1x9rA1 TYR 83 HA 0.10 0.28 1.16 -0.75 4.56 5.34 1x9rA1 TYR 83 HB2 0.03 -0.07 0.02 -0.04 3.06 3.00 1x9rA1 TYR 83 HB3 -0.20 0.01 0.02 -0.04 2.98 2.76 1x9rA1 TYR 83 HD2 -0.09 0.06 -0.16 -0.04 7.15 6.92 1x9rA1 TYR 83 HE2 -0.09 0.00 -0.20 -0.04 6.85 6.53 1x9rA1 ILE 84 H 0.23 0.48 0.36 -0.55 8.25 8.77 1x9rA1 ILE 84 HA 0.38 0.19 0.95 -0.75 4.18 4.94 1x9rA1 ILE 84 HB 0.07 0.10 0.08 -0.04 1.89 2.09 1x9rA1 ILE 84 HG12 0.10 -0.02 -0.11 -0.04 1.49 1.43 1x9rA1 ILE 84 HG13 0.08 -0.11 -0.47 -0.04 1.21 0.67 1x9rA1 ILE 84 HG23 0.12 -0.01 -0.22 -0.04 0.93 0.78 1x9rA1 ILE 84 HD13 0.00 0.04 -0.32 -0.04 0.88 0.56 1x9rA1 CYS 85 H 0.09 0.52 0.22 -0.55 8.50 8.78 1x9rA1 CYS 85 HA 0.18 0.27 0.80 -0.75 4.58 5.07 1x9rA1 CYS 85 HB2 -0.41 0.06 0.02 -0.04 2.97 2.61 1x9rA1 CYS 85 HB3 -0.12 0.01 0.09 -0.04 2.97 2.92 1x9rA1 THR 86 H 0.02 0.12 -0.05 -0.55 8.28 7.81 1x9rA1 THR 86 HA -0.05 0.26 0.72 -0.75 4.39 4.56 1x9rA1 THR 86 HB -0.10 0.00 0.05 -0.04 4.32 4.24 1x9rA1 THR 86 HG23 -0.10 0.03 -0.16 -0.04 1.22 0.94 1x9rA1 VAL 87 H -0.12 -0.03 -0.21 -0.55 8.24 7.33 1x9rA1 VAL 87 HA -0.18 0.07 0.44 -0.75 4.13 3.70 1x9rA1 VAL 87 HB -0.42 -0.02 0.04 -0.04 2.12 1.68 1x9rA1 VAL 87 HG13 -0.33 0.04 -0.13 -0.04 0.97 0.51 1x9rA1 VAL 87 HG23 -0.09 -0.02 -0.27 -0.04 0.95 0.53 1x9rA1 GLY 88 H -0.19 0.12 0.18 -0.55 8.43 8.00 1x9rA1 GLY 88 HA2 -0.12 0.05 0.36 -0.51 4.01 3.79 1x9rA1 GLY 88 HA3 -0.22 -0.03 0.37 -0.51 4.01 3.62 1x9rA1 ASP 89 H 0.03 0.14 0.18 -0.55 8.40 8.20 1x9rA1 ASP 89 HA -0.01 0.20 0.74 -0.75 4.63 4.80 1x9rA1 ASP 89 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 1x9rA1 ASP 89 HB3 0.01 -0.00 0.07 -0.04 2.70 2.73 1x9rA1 HIS 90 H 0.03 0.40 -0.12 -0.55 8.41 8.18 1x9rA1 HIS 90 HA -0.06 0.03 0.32 -0.75 4.63 4.16 1x9rA1 HIS 90 HB2 -0.08 0.08 0.04 -0.04 3.26 3.26 1x9rA1 HIS 90 HB3 -0.14 -0.03 0.03 -0.04 3.20 3.03 1x9rA1 HIS 90 HD2 -0.05 -0.22 0.02 -0.04 6.97 6.68 1x9rA1 HIS 90 HE1 -0.41 0.27 0.11 -0.04 7.75 7.69 1x9rA1 CYS 91 H 0.00 0.24 -0.21 -0.55 8.50 7.98 1x9rA1 CYS 91 HA -0.04 0.17 0.44 -0.75 4.58 4.40 1x9rA1 CYS 91 HB2 -0.02 0.25 0.16 -0.04 2.97 3.32 1x9rA1 CYS 91 HB3 -0.04 -0.02 0.07 -0.04 2.97 2.93 1x9rA1 ARG 92 H -0.02 0.10 -0.19 -0.55 8.46 7.81 1x9rA1 ARG 92 HA -0.04 0.07 0.33 -0.75 4.34 3.95 1x9rA1 ARG 92 HB2 -0.01 -0.01 0.16 -0.04 1.90 1.99 1x9rA1 ARG 92 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.71 1x9rA1 ARG 92 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1x9rA1 ARG 92 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 1x9rA1 ARG 92 HD2 -0.04 0.02 -0.08 -0.04 3.22 3.07 1x9rA1 ARG 92 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.13 1x9rA1 VAL 93 H 0.00 0.30 -0.42 -0.55 8.24 7.57 1x9rA1 VAL 93 HA -0.00 0.16 0.89 -0.75 4.13 4.43 1x9rA1 VAL 93 HB -0.01 0.03 0.14 -0.04 2.12 2.24 1x9rA1 VAL 93 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1x9rA1 VAL 93 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.82 1x9rA1 GLY 94 H -0.00 0.56 -0.30 -0.55 8.43 8.13 1x9rA1 GLY 94 HA2 0.06 0.02 0.36 -0.51 4.01 3.94 1x9rA1 GLY 94 HA3 0.08 0.14 1.01 -0.51 4.01 4.73 1x9rA1 GLN 95 H -0.04 0.67 0.13 -0.55 8.47 8.68 1x9rA1 GLN 95 HA -0.10 0.08 0.70 -0.75 4.36 4.29 1x9rA1 GLN 95 HB2 -0.27 0.04 0.11 -0.04 2.15 1.99 1x9rA1 GLN 95 HB3 -0.27 -0.16 -0.02 -0.04 2.02 1.53 1x9rA1 GLN 95 HG2 -1.98 -0.10 -0.18 -0.04 2.40 0.11 1x9rA1 GLN 95 HG3 -1.32 0.13 -0.02 -0.04 2.39 1.13 1x9rA1 GLN 95 HE21 -1.54 0.01 -0.31 -0.04 6.97 5.09 1x9rA1 GLN 95 HE22 -2.95 -0.04 -0.36 -0.04 7.69 4.30 1x9rA1 LYS 96 H 0.21 0.55 0.28 -0.55 8.42 8.90 1x9rA1 LYS 96 HA 0.48 0.07 0.67 -0.75 4.32 4.79 1x9rA1 LYS 96 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 1x9rA1 LYS 96 HB3 -0.02 0.05 -0.16 -0.04 1.79 1.61 1x9rA1 LYS 96 HG2 0.14 0.07 -0.10 -0.04 1.46 1.53 1x9rA1 LYS 96 HG3 0.12 -0.08 -0.22 -0.04 1.46 1.24 1x9rA1 LYS 96 HD2 -0.14 0.12 -0.09 -0.04 1.69 1.54 1x9rA1 LYS 96 HD3 -0.14 -0.04 -0.06 -0.04 1.68 1.40 1x9rA1 LYS 96 HE2 -1.94 -0.13 -0.15 -0.04 2.99 0.73 1x9rA1 LYS 96 HE3 -0.64 -0.02 -0.05 -0.04 2.99 2.25 1x9rA1 LEU 97 H 0.61 0.80 0.37 -0.55 8.37 9.60 1x9rA1 LEU 97 HA 0.42 0.16 0.92 -0.75 4.35 5.11 1x9rA1 LEU 97 HB2 0.21 0.02 -0.18 -0.04 1.64 1.65 1x9rA1 LEU 97 HB3 0.26 -0.07 0.02 -0.04 1.64 1.81 1x9rA1 LEU 97 HG 0.14 -0.02 -0.37 -0.04 1.64 1.36 1x9rA1 LEU 97 HD13 0.37 -0.02 -0.01 -0.04 0.93 1.23 1x9rA1 LEU 97 HD23 -0.21 -0.02 -0.14 -0.04 0.89 0.48 1x9rA1 SER 98 H 0.22 0.26 0.13 -0.55 8.46 8.53 1x9rA1 SER 98 HA -0.33 0.25 1.07 -0.75 4.49 4.72 1x9rA1 SER 98 HB2 -0.37 -0.00 -0.06 -0.04 3.95 3.48 1x9rA1 SER 98 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 1x9rA1 ILE 99 H -0.32 0.58 0.34 -0.55 8.25 8.31 1x9rA1 ILE 99 HA -0.09 0.24 1.01 -0.75 4.18 4.58 1x9rA1 ILE 99 HB -0.41 0.00 0.02 -0.04 1.89 1.47 1x9rA1 ILE 99 HG12 -0.09 0.03 -0.06 -0.04 1.49 1.33 1x9rA1 ILE 99 HG13 -0.20 -0.03 -0.23 -0.04 1.21 0.70 1x9rA1 ILE 99 HG23 -0.48 -0.00 -0.24 -0.04 0.93 0.16 1x9rA1 ILE 99 HD13 -0.44 -0.00 -0.17 -0.04 0.88 0.23 1x9rA1 ASN 100 H 0.01 0.26 0.15 -0.55 8.53 8.40 1x9rA1 ASN 100 HA -0.09 0.17 0.83 -0.75 4.76 4.92 1x9rA1 ASN 100 HB2 -0.05 -0.01 -0.08 -0.04 2.88 2.71 1x9rA1 ASN 100 HB3 0.00 0.01 0.12 -0.04 2.79 2.87 1x9rA1 ASN 100 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.86 1x9rA1 ASN 100 HD22 -0.00 -0.01 -0.09 -0.04 7.74 7.60 1x9rA1 VAL 101 H -0.03 0.67 0.13 -0.55 8.24 8.46 1x9rA1 VAL 101 HA 0.08 0.31 0.75 -0.75 4.13 4.52 1x9rA1 VAL 101 HB 0.01 0.03 0.14 -0.04 2.12 2.25 1x9rA1 VAL 101 HG13 0.06 -0.00 -0.43 -0.04 0.97 0.56 1x9rA1 VAL 101 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.76 1x9rA1 VAL 102 H 0.05 0.65 0.35 -0.55 8.24 8.74 1x9rA1 VAL 102 HA 0.01 0.10 0.95 -0.75 4.13 4.44 1x9rA1 VAL 102 HB 0.01 -0.13 0.18 -0.04 2.12 2.13 1x9rA1 VAL 102 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 1x9rA1 VAL 102 HG23 0.01 0.10 -0.05 -0.04 0.95 0.97 1x9rA1 GLY 103 H 0.01 0.09 0.14 -0.55 8.43 8.13 1x9rA1 GLY 103 HA2 0.01 0.01 0.36 -0.51 4.01 3.89 1x9rA1 GLY 103 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1x9rA1 ALA 104 H 0.01 0.10 0.10 -0.55 8.40 8.06 1x9rA1 ALA 104 HA 0.02 0.18 0.38 -0.75 4.34 4.17 1x9rA1 ALA 104 HB3 0.02 0.04 0.10 -0.04 1.41 1.52