============================================================================= 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 6 0.840 12.405 -4.398 0.178 -99.200 -91.000 TYR 8 0.840 7.469 -0.656 -7.833 -99.200 -91.000 TYR 30 0.840 0.869 7.351 -3.866 -99.200 -91.000 HIS 32 0.900 3.654 2.879 6.113 -99.200 -91.000 TYR 37 0.840 11.401 3.165 2.779 -99.200 -91.000 TYR 39 0.840 16.313 10.439 -0.215 -99.200 -91.000 TYR 40 0.840 11.101 6.024 -2.280 -99.200 -91.000 TRP 47 1.040 7.720 7.449 -5.044 -99.200 -91.000 TRP6 47 1.020 6.180 7.166 -3.229 -99.200 -91.000 HIS 53 0.900 -0.170 -1.097 -13.262 -99.200 -91.000 TYR 60 0.840 -3.093 -10.369 -1.103 -99.200 -91.000 PHE 61 1.000 -3.419 -4.422 -0.964 -99.200 -91.000 PHE 76 1.000 -9.880 3.367 3.076 -99.200 -91.000 TRP 77 1.040 -6.750 1.405 -3.486 -99.200 -91.000 TRP6 77 1.020 -7.077 -0.197 -5.239 -99.200 -91.000 PHE 92 1.000 4.470 -9.061 7.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxsA9 ASP 1 HA -0.01 -0.02 0.18 -0.75 4.63 4.03 1jxsA9 ASP 1 HB2 0.01 -0.02 0.16 -0.04 2.71 2.81 1jxsA9 ASP 1 HB3 -0.01 0.02 0.08 -0.04 2.70 2.74 1jxsA9 SER 2 H -0.00 0.07 0.10 -0.55 8.46 8.08 1jxsA9 SER 2 HA 0.07 0.13 0.71 -0.75 4.49 4.64 1jxsA9 SER 2 HB2 -0.00 -0.01 -0.06 -0.04 3.95 3.83 1jxsA9 SER 2 HB3 0.15 -0.04 0.08 -0.04 3.93 4.07 1jxsA9 LYS 3 H -0.21 0.08 0.15 -0.55 8.42 7.88 1jxsA9 LYS 3 HA -0.25 0.21 0.85 -0.75 4.32 4.39 1jxsA9 LYS 3 HB2 -0.27 -0.02 0.14 -0.04 1.87 1.69 1jxsA9 LYS 3 HB3 -0.41 -0.03 0.25 -0.04 1.79 1.56 1jxsA9 LYS 3 HG2 -0.90 -0.06 0.06 -0.04 1.46 0.52 1jxsA9 LYS 3 HG3 -1.08 0.13 -0.06 -0.04 1.46 0.40 1jxsA9 LYS 3 HD2 -0.46 0.05 0.07 -0.04 1.69 1.31 1jxsA9 LYS 3 HD3 -0.28 0.01 0.02 -0.04 1.68 1.39 1jxsA9 LYS 3 HE2 -0.19 -0.00 -0.03 -0.04 2.99 2.72 1jxsA9 LYS 3 HE3 -0.45 -0.03 -0.02 -0.04 2.99 2.45 1jxsA9 PRO 4 HA -0.09 0.03 0.47 -0.51 4.44 4.33 1jxsA9 PRO 4 HB2 -0.00 0.12 0.06 -0.04 2.28 2.42 1jxsA9 PRO 4 HB3 -0.04 -0.05 0.09 -0.04 2.02 1.98 1jxsA9 PRO 4 HG2 -0.07 0.03 0.04 -0.04 2.03 1.99 1jxsA9 PRO 4 HG3 -0.05 0.01 0.07 -0.04 2.03 2.02 1jxsA9 PRO 4 HD2 -0.23 0.06 0.26 -0.04 3.68 3.73 1jxsA9 PRO 4 HD3 -0.13 0.47 0.25 -0.04 3.65 4.21 1jxsA9 PRO 5 HA 0.22 0.10 0.47 -0.51 4.44 4.72 1jxsA9 PRO 5 HB2 0.15 0.08 0.03 -0.04 2.28 2.50 1jxsA9 PRO 5 HB3 0.30 -0.00 0.11 -0.04 2.02 2.39 1jxsA9 PRO 5 HG2 0.06 0.02 0.04 -0.04 2.03 2.11 1jxsA9 PRO 5 HG3 0.09 -0.00 0.08 -0.04 2.03 2.16 1jxsA9 PRO 5 HD2 0.02 0.10 0.22 -0.04 3.68 3.97 1jxsA9 PRO 5 HD3 -0.01 0.13 0.23 -0.04 3.65 3.96 1jxsA9 TYR 6 H 0.17 0.08 0.09 -0.55 8.29 8.08 1jxsA9 TYR 6 HA -0.06 0.22 0.83 -0.75 4.56 4.79 1jxsA9 TYR 6 HB2 0.02 0.06 -0.02 -0.04 3.06 3.08 1jxsA9 TYR 6 HB3 -0.01 -0.04 0.15 -0.04 2.98 3.04 1jxsA9 TYR 6 HD2 -0.02 0.12 0.04 -0.04 7.15 7.26 1jxsA9 TYR 6 HE2 -0.02 0.17 0.10 -0.04 6.85 7.07 1jxsA9 SER 7 H -0.18 0.18 0.14 -0.55 8.46 8.06 1jxsA9 SER 7 HA -0.36 0.15 0.58 -0.75 4.49 4.11 1jxsA9 SER 7 HB2 -0.08 0.04 0.09 -0.04 3.95 3.96 1jxsA9 SER 7 HB3 -0.10 -0.05 0.10 -0.04 3.93 3.83 1jxsA9 TYR 8 H -0.32 0.23 0.18 -0.55 8.29 7.83 1jxsA9 TYR 8 HA 0.05 0.13 0.48 -0.75 4.56 4.47 1jxsA9 TYR 8 HB2 0.02 0.01 0.07 -0.04 3.06 3.12 1jxsA9 TYR 8 HB3 0.04 0.12 -0.00 -0.04 2.98 3.09 1jxsA9 TYR 8 HD2 0.07 0.01 -0.06 -0.04 7.15 7.13 1jxsA9 TYR 8 HE2 0.11 0.01 -0.01 -0.04 6.85 6.91 1jxsA9 ALA 9 H 0.05 0.02 -0.49 -0.55 8.40 7.43 1jxsA9 ALA 9 HA 0.09 0.25 0.78 -0.75 4.34 4.70 1jxsA9 ALA 9 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 1jxsA9 GLN 10 H 0.07 0.17 -0.27 -0.55 8.47 7.89 1jxsA9 GLN 10 HA 0.09 0.13 0.71 -0.75 4.36 4.54 1jxsA9 GLN 10 HB2 0.17 0.12 0.18 -0.04 2.15 2.58 1jxsA9 GLN 10 HB3 0.11 0.07 0.06 -0.04 2.02 2.22 1jxsA9 GLN 10 HG2 0.33 -0.15 0.09 -0.04 2.40 2.63 1jxsA9 GLN 10 HG3 0.15 -0.01 0.08 -0.04 2.39 2.57 1jxsA9 GLN 10 HE21 0.25 -0.08 -0.03 -0.04 6.97 7.06 1jxsA9 GLN 10 HE22 0.04 0.07 -0.07 -0.04 7.69 7.68 1jxsA9 LEU 11 H 0.08 0.21 -0.08 -0.55 8.37 8.04 1jxsA9 LEU 11 HA -0.05 0.15 0.35 -0.75 4.35 4.04 1jxsA9 LEU 11 HB2 0.11 -0.01 0.00 -0.04 1.64 1.70 1jxsA9 LEU 11 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 1jxsA9 LEU 11 HG 0.11 -0.03 0.01 -0.04 1.64 1.69 1jxsA9 LEU 11 HD13 0.17 0.01 -0.11 -0.04 0.93 0.97 1jxsA9 LEU 11 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 1jxsA9 ILE 12 H -0.02 -0.03 -0.99 -0.55 8.25 6.66 1jxsA9 ILE 12 HA -0.19 0.17 0.74 -0.75 4.18 4.15 1jxsA9 ILE 12 HB -0.56 0.02 -0.09 -0.04 1.89 1.22 1jxsA9 ILE 12 HG12 -0.21 -0.02 -0.13 -0.04 1.49 1.09 1jxsA9 ILE 12 HG13 -0.08 -0.20 -0.23 -0.04 1.21 0.67 1jxsA9 ILE 12 HG23 -0.71 0.00 -0.09 -0.04 0.93 0.09 1jxsA9 ILE 12 HD13 -0.30 -0.03 -0.02 -0.04 0.88 0.49 1jxsA9 VAL 13 H 0.07 0.17 -0.17 -0.55 8.24 7.77 1jxsA9 VAL 13 HA 0.30 0.01 0.26 -0.75 4.13 3.94 1jxsA9 VAL 13 HB 0.07 -0.03 0.16 -0.04 2.12 2.28 1jxsA9 VAL 13 HG13 -0.09 0.04 -0.53 -0.04 0.97 0.34 1jxsA9 VAL 13 HG23 0.22 0.10 0.07 -0.04 0.95 1.30 1jxsA9 GLN 14 H 0.05 0.32 -0.05 -0.55 8.47 8.24 1jxsA9 GLN 14 HA 0.13 0.02 0.20 -0.75 4.36 3.96 1jxsA9 GLN 14 HB2 0.08 0.03 0.03 -0.04 2.15 2.25 1jxsA9 GLN 14 HB3 -0.01 0.24 0.06 -0.04 2.02 2.26 1jxsA9 GLN 14 HG2 -0.14 -0.00 -0.23 -0.04 2.40 1.98 1jxsA9 GLN 14 HG3 -0.12 0.01 -0.12 -0.04 2.39 2.11 1jxsA9 GLN 14 HE21 -0.14 -0.05 -0.44 -0.04 6.97 6.30 1jxsA9 GLN 14 HE22 -0.30 0.32 -0.40 -0.04 7.69 7.27 1jxsA9 ALA 15 H -0.11 0.12 -1.33 -0.55 8.40 6.53 1jxsA9 ALA 15 HA -0.19 0.10 0.48 -0.75 4.34 3.98 1jxsA9 ALA 15 HB3 -0.12 0.01 -0.09 -0.04 1.41 1.17 1jxsA9 ILE 16 H 0.06 0.53 0.16 -0.55 8.25 8.45 1jxsA9 ILE 16 HA 0.12 0.03 0.34 -0.75 4.18 3.91 1jxsA9 ILE 16 HB 0.25 0.06 0.05 -0.04 1.89 2.22 1jxsA9 ILE 16 HG12 0.16 0.02 -0.09 -0.04 1.49 1.55 1jxsA9 ILE 16 HG13 0.31 -0.01 -0.11 -0.04 1.21 1.36 1jxsA9 ILE 16 HG23 0.15 -0.01 -0.18 -0.04 0.93 0.84 1jxsA9 ILE 16 HD13 0.18 0.04 -0.53 -0.04 0.88 0.53 1jxsA9 THR 17 H 0.08 0.53 -0.14 -0.55 8.28 8.21 1jxsA9 THR 17 HA 0.06 0.04 0.43 -0.75 4.39 4.17 1jxsA9 THR 17 HB 0.10 0.03 -0.06 -0.04 4.32 4.34 1jxsA9 THR 17 HG23 -0.05 -0.06 0.03 -0.04 1.22 1.09 1jxsA9 MET 18 H 0.10 0.10 -0.86 -0.55 8.47 7.26 1jxsA9 MET 18 HA 0.10 0.05 0.59 -0.75 4.52 4.50 1jxsA9 MET 18 HB2 0.16 0.02 0.12 -0.04 2.15 2.40 1jxsA9 MET 18 HB3 0.25 0.07 0.22 -0.04 2.03 2.52 1jxsA9 MET 18 HG2 0.25 -0.05 -0.01 -0.04 2.63 2.78 1jxsA9 MET 18 HG3 0.13 -0.03 -0.19 -0.04 2.56 2.42 1jxsA9 MET 18 HE3 0.02 -0.02 0.03 -0.04 2.10 2.09 1jxsA9 ALA 19 H 0.11 0.23 -0.24 -0.55 8.40 7.95 1jxsA9 ALA 19 HA 0.08 0.09 0.53 -0.75 4.34 4.29 1jxsA9 ALA 19 HB3 0.11 -0.02 0.07 -0.04 1.41 1.53 1jxsA9 PRO 20 HA 0.05 0.12 0.46 -0.51 4.44 4.55 1jxsA9 PRO 20 HB2 0.03 -0.01 0.21 -0.04 2.28 2.47 1jxsA9 PRO 20 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1jxsA9 PRO 20 HG2 0.04 -0.01 0.15 -0.04 2.03 2.16 1jxsA9 PRO 20 HG3 0.03 0.04 0.12 -0.04 2.03 2.19 1jxsA9 PRO 20 HD2 0.06 0.05 0.16 -0.04 3.68 3.90 1jxsA9 PRO 20 HD3 0.05 0.25 0.28 -0.04 3.65 4.18 1jxsA9 ASP 21 H 0.06 0.36 0.20 -0.55 8.40 8.47 1jxsA9 ASP 21 HA 0.04 0.01 0.31 -0.75 4.63 4.24 1jxsA9 ASP 21 HB2 0.07 0.03 -0.58 -0.04 2.71 2.19 1jxsA9 ASP 21 HB3 0.07 -0.08 -0.09 -0.04 2.70 2.56 1jxsA9 LYS 22 H 0.08 0.32 0.09 -0.55 8.42 8.37 1jxsA9 LYS 22 HA 0.09 0.16 0.33 -0.75 4.32 4.15 1jxsA9 LYS 22 HB2 0.05 0.04 -0.53 -0.04 1.87 1.39 1jxsA9 LYS 22 HB3 0.07 -0.00 0.32 -0.04 1.79 2.13 1jxsA9 LYS 22 HG2 0.03 -0.07 0.04 -0.04 1.46 1.43 1jxsA9 LYS 22 HG3 0.05 -0.00 0.06 -0.04 1.46 1.53 1jxsA9 LYS 22 HD2 0.04 -0.02 -0.14 -0.04 1.69 1.53 1jxsA9 LYS 22 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.56 1jxsA9 LYS 22 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 1jxsA9 LYS 22 HE3 0.05 0.17 0.04 -0.04 2.99 3.21 1jxsA9 GLN 23 H 0.16 0.14 -0.21 -0.55 8.47 8.02 1jxsA9 GLN 23 HA 0.42 0.07 0.81 -0.75 4.36 4.90 1jxsA9 GLN 23 HB2 0.17 -0.02 -0.10 -0.04 2.15 2.15 1jxsA9 GLN 23 HB3 0.15 -0.04 -0.11 -0.04 2.02 1.98 1jxsA9 GLN 23 HG2 0.09 -0.00 -0.07 -0.04 2.40 2.38 1jxsA9 GLN 23 HG3 0.10 0.10 -0.90 -0.04 2.39 1.65 1jxsA9 GLN 23 HE21 0.03 0.00 -0.12 -0.04 6.97 6.84 1jxsA9 GLN 23 HE22 -0.03 -0.05 -0.04 -0.04 7.69 7.53 1jxsA9 LEU 24 H 0.26 0.47 0.11 -0.55 8.37 8.66 1jxsA9 LEU 24 HA -0.00 0.10 0.70 -0.75 4.35 4.39 1jxsA9 LEU 24 HB2 0.07 -0.05 -0.30 -0.04 1.64 1.33 1jxsA9 LEU 24 HB3 -0.08 0.04 -0.11 -0.04 1.64 1.45 1jxsA9 LEU 24 HG 0.05 0.02 -0.18 -0.04 1.64 1.49 1jxsA9 LEU 24 HD13 -0.04 0.03 0.08 -0.04 0.93 0.96 1jxsA9 LEU 24 HD23 0.11 0.01 0.05 -0.04 0.89 1.02 1jxsA9 THR 25 H -0.32 0.14 0.11 -0.55 8.28 7.66 1jxsA9 THR 25 HA -0.72 0.07 0.65 -0.75 4.39 3.64 1jxsA9 THR 25 HB -0.10 0.07 0.15 -0.04 4.32 4.40 1jxsA9 THR 25 HG23 -0.03 0.04 -0.01 -0.04 1.22 1.17 1jxsA9 LEU 26 H 0.03 0.31 0.20 -0.55 8.37 8.37 1jxsA9 LEU 26 HA -0.23 0.15 0.38 -0.75 4.35 3.89 1jxsA9 LEU 26 HB2 0.32 0.09 0.13 -0.04 1.64 2.14 1jxsA9 LEU 26 HB3 -0.12 -0.04 0.07 -0.04 1.64 1.51 1jxsA9 LEU 26 HG -0.30 0.08 -0.01 -0.04 1.64 1.37 1jxsA9 LEU 26 HD13 -0.07 -0.00 -0.04 -0.04 0.93 0.77 1jxsA9 LEU 26 HD23 -0.61 -0.01 -0.08 -0.04 0.89 0.15 1jxsA9 ASN 27 H -0.18 0.11 -0.12 -0.55 8.53 7.79 1jxsA9 ASN 27 HA -0.61 0.03 0.33 -0.75 4.76 3.75 1jxsA9 ASN 27 HB2 -0.07 0.01 -0.01 -0.04 2.88 2.77 1jxsA9 ASN 27 HB3 -0.02 0.04 0.01 -0.04 2.79 2.78 1jxsA9 ASN 27 HD21 -0.01 0.03 0.02 -0.04 7.03 7.04 1jxsA9 ASN 27 HD22 -0.01 0.04 0.02 -0.04 7.74 7.74 1jxsA9 GLY 28 H -0.16 0.12 -0.85 -0.55 8.43 6.98 1jxsA9 GLY 28 HA2 -0.00 0.01 0.21 -0.51 4.01 3.72 1jxsA9 GLY 28 HA3 -0.06 0.11 0.20 -0.51 4.01 3.75 1jxsA9 ILE 29 H -0.18 0.30 -0.17 -0.55 8.25 7.66 1jxsA9 ILE 29 HA 0.00 0.12 0.43 -0.75 4.18 3.97 1jxsA9 ILE 29 HB -0.03 -0.05 0.04 -0.04 1.89 1.80 1jxsA9 ILE 29 HG12 -0.31 0.03 0.04 -0.04 1.49 1.20 1jxsA9 ILE 29 HG13 -0.22 -0.09 -0.07 -0.04 1.21 0.78 1jxsA9 ILE 29 HG23 0.09 -0.05 -0.16 -0.04 0.93 0.77 1jxsA9 ILE 29 HD13 -0.16 0.01 0.04 -0.04 0.88 0.74 1jxsA9 TYR 30 H -0.05 0.19 -0.25 -0.55 8.29 7.62 1jxsA9 TYR 30 HA 0.57 0.00 0.42 -0.75 4.56 4.81 1jxsA9 TYR 30 HB2 0.02 0.04 0.24 -0.04 3.06 3.32 1jxsA9 TYR 30 HB3 0.03 -0.02 0.03 -0.04 2.98 2.97 1jxsA9 TYR 30 HD2 -0.03 -0.01 -0.07 -0.04 7.15 7.00 1jxsA9 TYR 30 HE2 -0.19 0.00 0.02 -0.04 6.85 6.64 1jxsA9 THR 31 H 0.19 0.47 0.03 -0.55 8.28 8.42 1jxsA9 THR 31 HA 0.15 0.01 0.36 -0.75 4.39 4.15 1jxsA9 THR 31 HB 0.07 0.04 -0.05 -0.04 4.32 4.34 1jxsA9 THR 31 HG23 0.04 0.00 0.08 -0.04 1.22 1.30 1jxsA9 HIS 32 H 0.20 0.21 -1.08 -0.55 8.41 7.19 1jxsA9 HIS 32 HA -0.03 0.16 0.84 -0.75 4.63 4.84 1jxsA9 HIS 32 HB2 -0.02 0.07 -0.03 -0.04 3.26 3.25 1jxsA9 HIS 32 HB3 -0.04 0.00 0.15 -0.04 3.20 3.28 1jxsA9 HIS 32 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.85 1jxsA9 HIS 32 HE1 -0.07 -0.00 -0.13 -0.04 7.75 7.51 1jxsA9 ILE 33 H 0.06 0.59 0.21 -0.55 8.25 8.56 1jxsA9 ILE 33 HA -0.49 0.01 0.39 -0.75 4.18 3.34 1jxsA9 ILE 33 HB -0.40 -0.03 0.16 -0.04 1.89 1.57 1jxsA9 ILE 33 HG12 -0.96 -0.01 0.00 -0.04 1.49 0.48 1jxsA9 ILE 33 HG13 -1.30 -0.06 -0.02 -0.04 1.21 -0.21 1jxsA9 ILE 33 HG23 -0.25 0.01 0.19 -0.04 0.93 0.85 1jxsA9 ILE 33 HD13 -0.82 0.00 -0.37 -0.04 0.88 -0.35 1jxsA9 THR 34 H -0.03 0.28 -0.44 -0.55 8.28 7.54 1jxsA9 THR 34 HA -0.04 0.05 0.23 -0.75 4.39 3.88 1jxsA9 THR 34 HB 0.07 0.06 -0.14 -0.04 4.32 4.27 1jxsA9 THR 34 HG23 0.16 -0.04 -0.08 -0.04 1.22 1.23 1jxsA9 LYS 35 H -0.07 0.13 -0.48 -0.55 8.42 7.45 1jxsA9 LYS 35 HA -0.04 -0.01 0.37 -0.75 4.32 3.88 1jxsA9 LYS 35 HB2 -0.12 0.05 0.18 -0.04 1.87 1.94 1jxsA9 LYS 35 HB3 -0.25 0.09 0.13 -0.04 1.79 1.73 1jxsA9 LYS 35 HG2 -0.16 -0.03 -0.08 -0.04 1.46 1.14 1jxsA9 LYS 35 HG3 -0.08 0.01 0.12 -0.04 1.46 1.47 1jxsA9 LYS 35 HD2 -0.14 0.02 0.05 -0.04 1.69 1.58 1jxsA9 LYS 35 HD3 -0.09 -0.05 0.02 -0.04 1.68 1.51 1jxsA9 LYS 35 HE2 -0.04 -0.06 0.03 -0.04 2.99 2.87 1jxsA9 LYS 35 HE3 -0.04 0.04 0.05 -0.04 2.99 3.01 1jxsA9 ASN 36 H -0.19 0.21 -0.45 -0.55 8.53 7.56 1jxsA9 ASN 36 HA -0.04 0.07 0.69 -0.75 4.76 4.71 1jxsA9 ASN 36 HB2 -0.46 -0.02 0.14 -0.04 2.88 2.50 1jxsA9 ASN 36 HB3 -0.06 -0.05 -0.02 -0.04 2.79 2.62 1jxsA9 ASN 36 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 1jxsA9 ASN 36 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 1jxsA9 TYR 37 H -0.49 0.26 0.12 -0.55 8.29 7.64 1jxsA9 TYR 37 HA -0.07 0.00 0.41 -0.75 4.56 4.15 1jxsA9 TYR 37 HB2 -0.07 0.01 -0.06 -0.04 3.06 2.90 1jxsA9 TYR 37 HB3 -0.11 -0.05 0.13 -0.04 2.98 2.91 1jxsA9 TYR 37 HD2 -0.20 -0.02 -0.11 -0.04 7.15 6.79 1jxsA9 TYR 37 HE2 -0.23 -0.07 -0.02 -0.04 6.85 6.49 1jxsA9 PRO 38 HA 0.08 0.16 0.47 -0.51 4.44 4.64 1jxsA9 PRO 38 HB2 0.31 -0.04 0.07 -0.04 2.28 2.57 1jxsA9 PRO 38 HB3 0.11 0.05 0.12 -0.04 2.02 2.26 1jxsA9 PRO 38 HG2 -0.26 -0.12 0.22 -0.04 2.03 1.83 1jxsA9 PRO 38 HG3 0.03 0.10 0.14 -0.04 2.03 2.26 1jxsA9 PRO 38 HD2 -0.13 0.10 0.26 -0.04 3.68 3.87 1jxsA9 PRO 38 HD3 0.00 0.16 0.22 -0.04 3.65 4.00 1jxsA9 TYR 39 H -0.37 0.13 0.13 -0.55 8.29 7.63 1jxsA9 TYR 39 HA 0.07 0.23 0.87 -0.75 4.56 4.98 1jxsA9 TYR 39 HB2 0.01 -0.14 0.02 -0.04 3.06 2.91 1jxsA9 TYR 39 HB3 0.02 0.07 -0.07 -0.04 2.98 2.96 1jxsA9 TYR 39 HD2 -0.05 -0.04 -0.11 -0.04 7.15 6.91 1jxsA9 TYR 39 HE2 -0.09 0.03 0.02 -0.04 6.85 6.76 1jxsA9 TYR 40 H 0.25 0.07 -0.01 -0.55 8.29 8.05 1jxsA9 TYR 40 HA -0.08 0.05 0.39 -0.75 4.56 4.17 1jxsA9 TYR 40 HB2 -0.24 0.20 -0.65 -0.04 3.06 2.33 1jxsA9 TYR 40 HB3 -0.47 -0.04 -0.14 -0.04 2.98 2.29 1jxsA9 TYR 40 HD2 -1.07 0.02 -0.01 -0.04 7.15 6.05 1jxsA9 TYR 40 HE2 -0.39 0.05 -0.07 -0.04 6.85 6.40 1jxsA9 ARG 41 H 0.34 0.27 0.01 -0.55 8.46 8.53 1jxsA9 ARG 41 HA 0.63 0.11 0.57 -0.75 4.34 4.89 1jxsA9 ARG 41 HB2 0.62 0.03 0.05 -0.04 1.90 2.56 1jxsA9 ARG 41 HB3 0.27 0.06 0.14 -0.04 1.80 2.22 1jxsA9 ARG 41 HG2 0.12 0.03 0.11 -0.04 1.67 1.89 1jxsA9 ARG 41 HG3 0.05 -0.05 0.02 -0.04 1.67 1.65 1jxsA9 ARG 41 HD2 0.17 0.03 -0.01 -0.04 3.22 3.37 1jxsA9 ARG 41 HD3 0.10 0.03 0.06 -0.04 3.22 3.38 1jxsA9 THR 42 H 0.27 0.17 -0.66 -0.55 8.28 7.51 1jxsA9 THR 42 HA 0.11 0.26 0.92 -0.75 4.39 4.92 1jxsA9 THR 42 HB 0.08 0.06 -0.08 -0.04 4.32 4.33 1jxsA9 THR 42 HG23 0.08 0.03 -0.03 -0.04 1.22 1.26 1jxsA9 ALA 43 H 0.14 0.02 0.03 -0.55 8.40 8.05 1jxsA9 ALA 43 HA 0.07 0.12 0.43 -0.75 4.34 4.22 1jxsA9 ALA 43 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1jxsA9 ASP 44 H 0.21 0.13 0.14 -0.55 8.40 8.33 1jxsA9 ASP 44 HA 0.07 0.19 0.84 -0.75 4.63 4.97 1jxsA9 ASP 44 HB2 0.16 0.18 0.23 -0.04 2.71 3.23 1jxsA9 ASP 44 HB3 0.04 0.05 0.09 -0.04 2.70 2.84 1jxsA9 LYS 45 H 0.10 0.12 0.13 -0.55 8.42 8.21 1jxsA9 LYS 45 HA 0.09 0.01 0.33 -0.75 4.32 4.00 1jxsA9 LYS 45 HB2 0.09 0.04 0.12 -0.04 1.87 2.08 1jxsA9 LYS 45 HB3 0.17 -0.00 0.04 -0.04 1.79 1.96 1jxsA9 LYS 45 HG2 0.12 0.01 -0.10 -0.04 1.46 1.46 1jxsA9 LYS 45 HG3 0.10 0.04 -0.23 -0.04 1.46 1.32 1jxsA9 LYS 45 HD2 0.05 -0.03 0.03 -0.04 1.69 1.71 1jxsA9 LYS 45 HD3 0.06 0.01 0.05 -0.04 1.68 1.76 1jxsA9 LYS 45 HE2 0.06 0.02 0.01 -0.04 2.99 3.03 1jxsA9 LYS 45 HE3 0.09 0.00 -0.02 -0.04 2.99 3.02 1jxsA9 GLY 46 H 0.05 0.11 0.15 -0.55 8.43 8.19 1jxsA9 GLY 46 HA2 -0.09 0.05 0.41 -0.51 4.01 3.87 1jxsA9 GLY 46 HA3 -0.05 -0.00 0.43 -0.51 4.01 3.88 1jxsA9 TRP 47 H -0.16 0.27 0.29 -0.55 7.97 7.83 1jxsA9 TRP 47 HA -0.12 0.13 0.72 -0.75 4.62 4.60 1jxsA9 TRP 47 HB2 0.06 -0.04 0.16 -0.04 3.23 3.36 1jxsA9 TRP 47 HB3 0.19 0.11 0.04 -0.04 3.23 3.53 1jxsA9 TRP 47 HD1 0.15 0.26 -0.03 -0.04 7.22 7.56 1jxsA9 TRP 47 HE1 0.16 0.21 -0.18 -0.04 10.20 10.36 1jxsA9 TRP 47 HE3 -0.10 -0.05 0.01 -0.04 7.59 7.40 1jxsA9 TRP 47 HZ2 0.01 -0.06 -0.17 -0.04 7.44 7.18 1jxsA9 TRP 47 HZ3 0.03 0.04 -0.13 -0.04 7.13 7.03 1jxsA9 TRP 47 HH2 -0.03 0.14 0.11 -0.04 7.19 7.37 1jxsA9 GLN 48 H -0.51 0.07 -0.35 -0.55 8.47 7.13 1jxsA9 GLN 48 HA -1.05 0.21 0.66 -0.75 4.36 3.43 1jxsA9 GLN 48 HB2 -0.43 -0.04 0.09 -0.04 2.15 1.73 1jxsA9 GLN 48 HB3 -0.87 0.05 0.02 -0.04 2.02 1.18 1jxsA9 GLN 48 HG2 -1.18 0.08 -0.01 -0.04 2.40 1.25 1jxsA9 GLN 48 HG3 -1.57 -0.09 -0.08 -0.04 2.39 0.61 1jxsA9 GLN 48 HE21 -0.22 0.05 0.01 -0.04 6.97 6.77 1jxsA9 GLN 48 HE22 -0.33 0.02 0.00 -0.04 7.69 7.35 1jxsA9 ASN 49 H -0.22 0.15 0.01 -0.55 8.53 7.92 1jxsA9 ASN 49 HA -0.09 0.07 0.35 -0.75 4.76 4.33 1jxsA9 ASN 49 HB2 -0.11 -0.02 0.11 -0.04 2.88 2.82 1jxsA9 ASN 49 HB3 -0.09 0.08 -0.09 -0.04 2.79 2.64 1jxsA9 ASN 49 HD21 -0.09 -0.06 0.01 -0.04 7.03 6.85 1jxsA9 ASN 49 HD22 -0.07 0.06 0.00 -0.04 7.74 7.68 1jxsA9 SER 50 H -0.18 0.03 -0.75 -0.55 8.46 7.02 1jxsA9 SER 50 HA -0.17 0.08 0.34 -0.75 4.49 3.98 1jxsA9 SER 50 HB2 -1.66 -0.01 0.01 -0.04 3.95 2.25 1jxsA9 SER 50 HB3 -0.48 0.07 0.03 -0.04 3.93 3.51 1jxsA9 ILE 51 H -0.06 0.30 -0.33 -0.55 8.25 7.61 1jxsA9 ILE 51 HA -0.02 0.12 0.46 -0.75 4.18 3.99 1jxsA9 ILE 51 HB 0.20 0.05 0.15 -0.04 1.89 2.25 1jxsA9 ILE 51 HG12 0.23 0.12 0.09 -0.04 1.49 1.88 1jxsA9 ILE 51 HG13 0.41 0.01 -0.02 -0.04 1.21 1.57 1jxsA9 ILE 51 HG23 -0.16 -0.01 -0.18 -0.04 0.93 0.53 1jxsA9 ILE 51 HD13 0.16 -0.01 -0.08 -0.04 0.88 0.90 1jxsA9 ARG 52 H -0.06 0.37 -0.05 -0.55 8.46 8.16 1jxsA9 ARG 52 HA -0.44 0.03 0.30 -0.75 4.34 3.48 1jxsA9 ARG 52 HB2 -0.10 -0.04 0.06 -0.04 1.90 1.78 1jxsA9 ARG 52 HB3 -0.09 0.04 0.04 -0.04 1.80 1.75 1jxsA9 ARG 52 HG2 -0.07 0.02 -0.13 -0.04 1.67 1.45 1jxsA9 ARG 52 HG3 0.03 -0.03 0.00 -0.04 1.67 1.64 1jxsA9 ARG 52 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.09 1jxsA9 ARG 52 HD3 -0.08 0.02 -0.08 -0.04 3.22 3.03 1jxsA9 HIS 53 H -0.03 0.30 -0.78 -0.55 8.41 7.36 1jxsA9 HIS 53 HA -0.06 0.03 0.45 -0.75 4.63 4.30 1jxsA9 HIS 53 HB2 -0.08 0.27 0.17 -0.04 3.26 3.58 1jxsA9 HIS 53 HB3 -0.04 0.01 -0.00 -0.04 3.20 3.12 1jxsA9 HIS 53 HD2 -0.03 -0.02 -0.03 -0.04 6.97 6.84 1jxsA9 HIS 53 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73 1jxsA9 ASN 54 H -0.04 0.50 -0.17 -0.55 8.53 8.28 1jxsA9 ASN 54 HA 0.00 -0.01 0.65 -0.75 4.76 4.65 1jxsA9 ASN 54 HB2 -0.04 0.06 0.14 -0.04 2.88 3.00 1jxsA9 ASN 54 HB3 0.05 -0.16 0.02 -0.04 2.79 2.66 1jxsA9 ASN 54 HD21 0.11 -0.10 -0.07 -0.04 7.03 6.93 1jxsA9 ASN 54 HD22 0.19 0.02 0.06 -0.04 7.74 7.97 1jxsA9 LEU 55 H -0.26 0.31 -0.83 -0.55 8.37 7.04 1jxsA9 LEU 55 HA -0.52 0.15 0.73 -0.75 4.35 3.95 1jxsA9 LEU 55 HB2 -1.18 0.14 0.08 -0.04 1.64 0.64 1jxsA9 LEU 55 HB3 -3.48 -0.01 0.00 -0.04 1.64 -1.89 1jxsA9 LEU 55 HG -1.43 -0.11 -0.11 -0.04 1.64 -0.05 1jxsA9 LEU 55 HD13 -1.24 0.00 -0.04 -0.04 0.93 -0.39 1jxsA9 LEU 55 HD23 -0.66 -0.01 -0.33 -0.04 0.89 -0.16 1jxsA9 SER 56 H -0.04 0.09 -0.20 -0.55 8.46 7.77 1jxsA9 SER 56 HA 0.32 0.22 0.68 -0.75 4.49 4.96 1jxsA9 SER 56 HB2 0.26 0.01 0.01 -0.04 3.95 4.18 1jxsA9 SER 56 HB3 0.14 0.03 0.13 -0.04 3.93 4.18 1jxsA9 LEU 57 H 0.06 0.14 -0.02 -0.55 8.37 8.00 1jxsA9 LEU 57 HA 0.03 0.06 0.35 -0.75 4.35 4.02 1jxsA9 LEU 57 HB2 0.01 0.08 0.16 -0.04 1.64 1.85 1jxsA9 LEU 57 HB3 0.03 -0.13 0.15 -0.04 1.64 1.65 1jxsA9 LEU 57 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 1jxsA9 LEU 57 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 1jxsA9 LEU 57 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 1jxsA9 ASN 58 H 0.08 0.13 -0.17 -0.55 8.53 8.02 1jxsA9 ASN 58 HA -0.22 0.01 0.40 -0.75 4.76 4.20 1jxsA9 ASN 58 HB2 0.50 0.23 0.20 -0.04 2.88 3.77 1jxsA9 ASN 58 HB3 0.41 -0.11 0.11 -0.04 2.79 3.15 1jxsA9 ASN 58 HD21 0.16 -0.00 0.03 -0.04 7.03 7.17 1jxsA9 ASN 58 HD22 0.20 -0.00 0.03 -0.04 7.74 7.93 1jxsA9 ARG 59 H -0.25 0.28 0.32 -0.55 8.46 8.26 1jxsA9 ARG 59 HA 0.09 0.24 0.21 -0.75 4.34 4.12 1jxsA9 ARG 59 HB2 -0.16 -0.10 0.09 -0.04 1.90 1.70 1jxsA9 ARG 59 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.77 1jxsA9 ARG 59 HG2 0.01 -0.09 0.07 -0.04 1.67 1.62 1jxsA9 ARG 59 HG3 0.03 0.42 0.06 -0.04 1.67 2.14 1jxsA9 ARG 59 HD2 -0.08 0.18 0.22 -0.04 3.22 3.50 1jxsA9 ARG 59 HD3 -0.06 -0.12 0.08 -0.04 3.22 3.07 1jxsA9 TYR 60 H -0.76 0.00 -0.83 -0.55 8.29 6.14 1jxsA9 TYR 60 HA -0.19 -0.04 0.31 -0.75 4.56 3.89 1jxsA9 TYR 60 HB2 -1.37 0.07 -0.08 -0.04 3.06 1.65 1jxsA9 TYR 60 HB3 -0.46 -0.11 -0.11 -0.04 2.98 2.26 1jxsA9 TYR 60 HD2 -0.20 0.04 0.04 -0.04 7.15 6.98 1jxsA9 TYR 60 HE2 -0.03 0.04 -0.00 -0.04 6.85 6.82 1jxsA9 PHE 61 H -0.39 0.28 -0.42 -0.55 8.34 7.25 1jxsA9 PHE 61 HA 0.24 0.05 0.10 -0.75 4.62 4.26 1jxsA9 PHE 61 HB2 0.48 0.19 0.16 -0.04 3.15 3.94 1jxsA9 PHE 61 HB3 0.46 -0.08 -0.15 -0.04 3.06 3.24 1jxsA9 PHE 61 HD2 0.11 0.26 -0.08 -0.04 7.28 7.52 1jxsA9 PHE 61 HE2 0.10 -0.01 -0.08 -0.04 7.38 7.35 1jxsA9 PHE 61 HZ 0.06 -0.07 -0.05 -0.04 7.32 7.22 1jxsA9 ILE 62 H 0.16 0.39 0.35 -0.55 8.25 8.60 1jxsA9 ILE 62 HA 0.12 0.07 0.59 -0.75 4.18 4.21 1jxsA9 ILE 62 HB 0.03 -0.03 0.10 -0.04 1.89 1.95 1jxsA9 ILE 62 HG12 0.06 -0.13 -0.02 -0.04 1.49 1.36 1jxsA9 ILE 62 HG13 0.10 0.21 0.22 -0.04 1.21 1.70 1jxsA9 ILE 62 HG23 0.04 0.01 0.04 -0.04 0.93 0.98 1jxsA9 ILE 62 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 1jxsA9 LYS 63 H -0.02 0.36 0.25 -0.55 8.42 8.46 1jxsA9 LYS 63 HA -0.15 0.25 0.85 -0.75 4.32 4.51 1jxsA9 LYS 63 HB2 -1.21 -0.10 -0.23 -0.04 1.87 0.29 1jxsA9 LYS 63 HB3 -1.69 -0.05 -0.06 -0.04 1.79 -0.05 1jxsA9 LYS 63 HG2 -2.16 0.04 -0.05 -0.04 1.46 -0.76 1jxsA9 LYS 63 HG3 -0.55 -0.02 0.00 -0.04 1.46 0.85 1jxsA9 LYS 63 HD2 -0.50 0.03 -0.70 -0.04 1.69 0.49 1jxsA9 LYS 63 HD3 -1.05 -0.12 -0.26 -0.04 1.68 0.21 1jxsA9 LYS 63 HE2 -0.23 -0.06 -0.14 -0.04 2.99 2.52 1jxsA9 LYS 63 HE3 -0.32 0.03 -0.10 -0.04 2.99 2.56 1jxsA9 VAL 64 H -0.17 0.19 0.28 -0.55 8.24 8.00 1jxsA9 VAL 64 HA -0.11 0.21 0.89 -0.75 4.13 4.36 1jxsA9 VAL 64 HB -0.07 0.09 0.08 -0.04 2.12 2.18 1jxsA9 VAL 64 HG13 -0.05 0.01 -0.00 -0.04 0.97 0.89 1jxsA9 VAL 64 HG23 -0.05 -0.04 0.20 -0.04 0.95 1.02 1jxsA9 PRO 65 HA -0.12 0.06 0.44 -0.51 4.44 4.32 1jxsA9 PRO 65 HB2 -0.05 0.04 0.06 -0.04 2.28 2.29 1jxsA9 PRO 65 HB3 -0.08 0.04 0.13 -0.04 2.02 2.07 1jxsA9 PRO 65 HG2 -0.05 -0.02 0.11 -0.04 2.03 2.04 1jxsA9 PRO 65 HG3 -0.06 0.05 0.11 -0.04 2.03 2.09 1jxsA9 PRO 65 HD2 -0.07 0.04 0.29 -0.04 3.68 3.90 1jxsA9 PRO 65 HD3 -0.10 0.35 0.30 -0.04 3.65 4.16 1jxsA9 ARG 66 H -0.06 0.09 -0.03 -0.55 8.46 7.90 1jxsA9 ARG 66 HA -0.03 0.11 0.72 -0.75 4.34 4.39 1jxsA9 ARG 66 HB2 -0.04 0.00 0.10 -0.04 1.90 1.93 1jxsA9 ARG 66 HB3 -0.03 -0.01 0.02 -0.04 1.80 1.75 1jxsA9 ARG 66 HG2 -0.03 0.06 -0.11 -0.04 1.67 1.55 1jxsA9 ARG 66 HG3 -0.03 0.00 0.03 -0.04 1.67 1.64 1jxsA9 ARG 66 HD2 -0.02 0.00 0.00 -0.04 3.22 3.16 1jxsA9 ARG 66 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1jxsA9 SER 67 H -0.03 0.03 0.03 -0.55 8.46 7.95 1jxsA9 SER 67 HA -0.03 0.05 0.38 -0.75 4.49 4.13 1jxsA9 SER 67 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.93 1jxsA9 SER 67 HB3 -0.03 0.15 0.26 -0.04 3.93 4.27 1jxsA9 GLN 68 H -0.02 0.31 -0.01 -0.55 8.47 8.20 1jxsA9 GLN 68 HA -0.01 0.19 0.77 -0.75 4.36 4.56 1jxsA9 GLN 68 HB2 -0.01 0.09 0.13 -0.04 2.15 2.32 1jxsA9 GLN 68 HB3 -0.00 0.00 0.16 -0.04 2.02 2.15 1jxsA9 GLN 68 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 1jxsA9 GLN 68 HG3 -0.00 -0.04 -0.15 -0.04 2.39 2.16 1jxsA9 GLN 68 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 1jxsA9 GLN 68 HE22 0.01 -0.07 0.03 -0.04 7.69 7.62 1jxsA9 GLU 69 H -0.01 0.17 -0.49 -0.55 8.60 7.73 1jxsA9 GLU 69 HA -0.01 -0.02 0.29 -0.75 4.29 3.79 1jxsA9 GLU 69 HB2 -0.01 -0.03 -0.13 -0.04 2.09 1.89 1jxsA9 GLU 69 HB3 -0.01 0.09 0.16 -0.04 1.99 2.19 1jxsA9 GLU 69 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 1jxsA9 GLU 69 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.31 1jxsA9 GLU 70 H -0.02 0.09 -0.11 -0.55 8.60 8.02 1jxsA9 GLU 70 HA -0.01 0.15 0.74 -0.75 4.29 4.41 1jxsA9 GLU 70 HB2 -0.01 -0.03 -0.20 -0.04 2.09 1.81 1jxsA9 GLU 70 HB3 -0.01 -0.14 -0.13 -0.04 1.99 1.66 1jxsA9 GLU 70 HG2 -0.01 -0.14 -0.04 -0.04 2.34 2.11 1jxsA9 GLU 70 HG3 -0.01 0.20 0.12 -0.04 2.34 2.61 1jxsA9 PRO 71 HA -0.02 0.12 0.49 -0.51 4.44 4.52 1jxsA9 PRO 71 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 1jxsA9 PRO 71 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 1jxsA9 PRO 71 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.05 1jxsA9 PRO 71 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1jxsA9 PRO 71 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 1jxsA9 PRO 71 HD3 -0.01 0.20 0.16 -0.04 3.65 3.97 1jxsA9 GLY 72 H -0.01 0.13 -0.05 -0.55 8.43 7.95 1jxsA9 GLY 72 HA2 -0.02 0.22 0.71 -0.51 4.01 4.40 1jxsA9 GLY 72 HA3 0.00 -0.00 0.32 -0.51 4.01 3.82 1jxsA9 LYS 73 H -0.02 0.38 -0.19 -0.55 8.42 8.03 1jxsA9 LYS 73 HA 0.02 0.02 0.48 -0.75 4.32 4.09 1jxsA9 LYS 73 HB2 0.01 0.16 -0.04 -0.04 1.87 1.95 1jxsA9 LYS 73 HB3 -0.00 -0.02 -0.15 -0.04 1.79 1.57 1jxsA9 LYS 73 HG2 0.00 0.06 -0.31 -0.04 1.46 1.17 1jxsA9 LYS 73 HG3 0.01 -0.10 0.09 -0.04 1.46 1.42 1jxsA9 LYS 73 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1jxsA9 LYS 73 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 1jxsA9 LYS 73 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1jxsA9 LYS 73 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1jxsA9 GLY 74 H 0.02 0.11 0.12 -0.55 8.43 8.13 1jxsA9 GLY 74 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1jxsA9 GLY 74 HA3 0.00 0.09 0.40 -0.51 4.01 4.00 1jxsA9 SER 75 H -0.02 -0.08 -0.24 -0.55 8.46 7.57 1jxsA9 SER 75 HA -0.07 0.28 0.66 -0.75 4.49 4.60 1jxsA9 SER 75 HB2 -0.49 -0.08 -0.22 -0.04 3.95 3.12 1jxsA9 SER 75 HB3 -0.28 0.38 -0.04 -0.04 3.93 3.94 1jxsA9 PHE 76 H -0.08 0.29 0.17 -0.55 8.34 8.17 1jxsA9 PHE 76 HA -0.03 0.01 0.90 -0.75 4.62 4.75 1jxsA9 PHE 76 HB2 -0.05 0.03 -0.06 -0.04 3.15 3.03 1jxsA9 PHE 76 HB3 -0.08 0.02 0.09 -0.04 3.06 3.05 1jxsA9 PHE 76 HD2 0.02 -0.02 -0.41 -0.04 7.28 6.83 1jxsA9 PHE 76 HE2 0.06 -0.07 -0.17 -0.04 7.38 7.16 1jxsA9 PHE 76 HZ 0.05 0.17 -0.90 -0.04 7.32 6.60 1jxsA9 TRP 77 H -0.22 0.19 0.15 -0.55 7.97 7.54 1jxsA9 TRP 77 HA 0.11 0.13 0.61 -0.75 4.62 4.71 1jxsA9 TRP 77 HB2 -0.17 0.05 0.05 -0.04 3.23 3.11 1jxsA9 TRP 77 HB3 0.06 0.03 -0.07 -0.04 3.23 3.21 1jxsA9 TRP 77 HD1 -0.22 -0.15 -0.11 -0.04 7.22 6.71 1jxsA9 TRP 77 HE1 -0.11 -0.09 -0.09 -0.04 10.20 9.87 1jxsA9 TRP 77 HE3 0.17 0.16 0.04 -0.04 7.59 7.93 1jxsA9 TRP 77 HZ2 -0.03 -0.05 -0.10 -0.04 7.44 7.21 1jxsA9 TRP 77 HZ3 0.09 0.28 0.02 -0.04 7.13 7.47 1jxsA9 TRP 77 HH2 0.02 -0.03 -0.20 -0.04 7.19 6.94 1jxsA9 ARG 78 H 0.29 0.39 -0.16 -0.55 8.46 8.43 1jxsA9 ARG 78 HA 0.37 0.07 1.01 -0.75 4.34 5.05 1jxsA9 ARG 78 HB2 0.21 0.16 0.15 -0.04 1.90 2.38 1jxsA9 ARG 78 HB3 0.43 -0.12 -0.09 -0.04 1.80 1.98 1jxsA9 ARG 78 HG2 0.15 0.04 -0.00 -0.04 1.67 1.81 1jxsA9 ARG 78 HG3 0.08 0.01 -0.06 -0.04 1.67 1.65 1jxsA9 ARG 78 HD2 0.23 -0.12 -0.02 -0.04 3.22 3.27 1jxsA9 ARG 78 HD3 0.06 0.23 0.13 -0.04 3.22 3.59 1jxsA9 ILE 79 H 0.18 0.34 0.22 -0.55 8.25 8.44 1jxsA9 ILE 79 HA 0.06 0.41 0.88 -0.75 4.18 4.77 1jxsA9 ILE 79 HB 0.02 0.05 0.11 -0.04 1.89 2.03 1jxsA9 ILE 79 HG12 0.15 0.11 0.02 -0.04 1.49 1.73 1jxsA9 ILE 79 HG13 0.02 -0.05 -0.06 -0.04 1.21 1.09 1jxsA9 ILE 79 HG23 -0.10 -0.03 -0.15 -0.04 0.93 0.61 1jxsA9 ILE 79 HD13 0.07 -0.00 -0.44 -0.04 0.88 0.47 1jxsA9 ASP 80 H 0.02 0.21 0.31 -0.55 8.40 8.40 1jxsA9 ASP 80 HA 0.03 0.22 0.57 -0.75 4.63 4.70 1jxsA9 ASP 80 HB2 0.02 0.09 0.18 -0.04 2.71 2.96 1jxsA9 ASP 80 HB3 0.01 -0.26 0.06 -0.04 2.70 2.48 1jxsA9 PRO 81 HA 0.01 0.16 0.49 -0.51 4.44 4.58 1jxsA9 PRO 81 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 1jxsA9 PRO 81 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 1jxsA9 PRO 81 HG2 0.00 0.03 0.05 -0.04 2.03 2.08 1jxsA9 PRO 81 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 1jxsA9 PRO 81 HD2 0.01 0.08 0.22 -0.04 3.68 3.96 1jxsA9 PRO 81 HD3 0.01 0.22 0.24 -0.04 3.65 4.09 1jxsA9 ALA 82 H 0.01 0.08 -0.50 -0.55 8.40 7.44 1jxsA9 ALA 82 HA -0.00 0.22 0.79 -0.75 4.34 4.59 1jxsA9 ALA 82 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1jxsA9 SER 83 H -0.01 0.20 -0.16 -0.55 8.46 7.95 1jxsA9 SER 83 HA 0.06 0.15 0.71 -0.75 4.49 4.66 1jxsA9 SER 83 HB2 0.03 -0.08 -0.03 -0.04 3.95 3.83 1jxsA9 SER 83 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 1jxsA9 GLU 84 H -0.03 0.40 0.15 -0.55 8.60 8.57 1jxsA9 GLU 84 HA -0.11 0.03 0.34 -0.75 4.29 3.80 1jxsA9 GLU 84 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 1jxsA9 GLU 84 HB3 -0.00 0.13 0.12 -0.04 1.99 2.20 1jxsA9 GLU 84 HG2 -0.00 0.18 0.04 -0.04 2.34 2.51 1jxsA9 GLU 84 HG3 -0.03 -0.42 0.02 -0.04 2.34 1.87 1jxsA9 SER 85 H -0.09 -0.08 -0.76 -0.55 8.46 6.99 1jxsA9 SER 85 HA -0.14 0.19 0.60 -0.75 4.49 4.40 1jxsA9 SER 85 HB2 -0.07 0.06 -0.00 -0.04 3.95 3.90 1jxsA9 SER 85 HB3 -0.05 0.01 -0.04 -0.04 3.93 3.81 1jxsA9 LYS 86 H -0.17 0.04 -0.15 -0.55 8.42 7.59 1jxsA9 LYS 86 HA -0.19 0.12 0.47 -0.75 4.32 3.97 1jxsA9 LYS 86 HB2 -0.09 -0.02 0.22 -0.04 1.87 1.94 1jxsA9 LYS 86 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 1jxsA9 LYS 86 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.31 1jxsA9 LYS 86 HG3 0.04 0.09 0.01 -0.04 1.46 1.56 1jxsA9 LYS 86 HD2 0.05 0.03 0.01 -0.04 1.69 1.73 1jxsA9 LYS 86 HD3 0.12 -0.03 0.00 -0.04 1.68 1.73 1jxsA9 LYS 86 HE2 -0.06 -0.00 0.05 -0.04 2.99 2.93 1jxsA9 LYS 86 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1jxsA9 LEU 87 H -0.79 0.54 -0.02 -0.55 8.37 7.56 1jxsA9 LEU 87 HA -0.94 0.03 0.45 -0.75 4.35 3.14 1jxsA9 LEU 87 HB2 -0.21 -0.02 -0.07 -0.04 1.64 1.30 1jxsA9 LEU 87 HB3 -0.63 -0.00 0.06 -0.04 1.64 1.02 1jxsA9 LEU 87 HG -0.75 0.03 -0.04 -0.04 1.64 0.84 1jxsA9 LEU 87 HD13 -0.27 -0.00 -0.09 -0.04 0.93 0.53 1jxsA9 LEU 87 HD23 -0.69 0.00 -0.18 -0.04 0.89 -0.02 1jxsA9 ILE 88 H -0.40 0.28 -0.46 -0.55 8.25 7.11 1jxsA9 ILE 88 HA -0.55 -0.04 0.22 -0.75 4.18 3.05 1jxsA9 ILE 88 HB -0.79 0.00 0.04 -0.04 1.89 1.11 1jxsA9 ILE 88 HG12 -2.24 -0.04 -0.31 -0.04 1.49 -1.14 1jxsA9 ILE 88 HG13 -0.50 -0.01 -0.05 -0.04 1.21 0.61 1jxsA9 ILE 88 HG23 -0.27 0.04 0.07 -0.04 0.93 0.73 1jxsA9 ILE 88 HD13 -0.35 -0.09 -0.12 -0.04 0.88 0.27 1jxsA9 GLU 89 H -0.40 0.32 -0.94 -0.55 8.60 7.03 1jxsA9 GLU 89 HA -0.18 0.10 0.48 -0.75 4.29 3.94 1jxsA9 GLU 89 HB2 -0.15 -0.00 0.09 -0.04 2.09 1.99 1jxsA9 GLU 89 HB3 -0.16 0.20 0.18 -0.04 1.99 2.17 1jxsA9 GLU 89 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.18 1jxsA9 GLU 89 HG3 -0.03 -0.02 -0.31 -0.04 2.34 1.95 1jxsA9 GLN 90 H -0.19 0.28 0.06 -0.55 8.47 8.08 1jxsA9 GLN 90 HA 0.01 0.04 0.37 -0.75 4.36 4.03 1jxsA9 GLN 90 HB2 0.02 -0.03 0.16 -0.04 2.15 2.25 1jxsA9 GLN 90 HB3 0.04 0.08 0.02 -0.04 2.02 2.12 1jxsA9 GLN 90 HG2 0.11 -0.08 -0.01 -0.04 2.40 2.38 1jxsA9 GLN 90 HG3 0.05 0.00 0.07 -0.04 2.39 2.47 1jxsA9 GLN 90 HE21 0.08 0.01 0.00 -0.04 6.97 7.03 1jxsA9 GLN 90 HE22 0.09 -0.06 0.01 -0.04 7.69 7.69 1jxsA9 ALA 91 H -0.07 0.35 -0.54 -0.55 8.40 7.60 1jxsA9 ALA 91 HA 0.13 0.05 0.77 -0.75 4.34 4.54 1jxsA9 ALA 91 HB3 0.14 0.01 0.11 -0.04 1.41 1.62 1jxsA9 PHE 92 H 0.15 0.23 -0.31 -0.55 8.34 7.87 1jxsA9 PHE 92 HA 0.03 0.09 0.65 -0.75 4.62 4.63 1jxsA9 PHE 92 HB2 -0.00 0.01 0.26 -0.04 3.15 3.38 1jxsA9 PHE 92 HB3 0.01 -0.09 0.24 -0.04 3.06 3.18 1jxsA9 PHE 92 HD2 0.00 -0.12 -0.30 -0.04 7.28 6.81 1jxsA9 PHE 92 HE2 -0.00 -0.05 -0.05 -0.04 7.38 7.23 1jxsA9 PHE 92 HZ -0.00 0.00 -0.04 -0.04 7.32 7.24 1jxsA9 ARG 93 H 0.18 0.12 -1.11 -0.55 8.46 7.10 1jxsA9 ARG 93 HA 0.08 0.11 0.61 -0.75 4.34 4.39 1jxsA9 ARG 93 HB2 0.07 0.12 -0.26 -0.04 1.90 1.79 1jxsA9 ARG 93 HB3 0.03 0.05 0.10 -0.04 1.80 1.93 1jxsA9 ARG 93 HG2 0.03 -0.01 0.11 -0.04 1.67 1.76 1jxsA9 ARG 93 HG3 0.04 0.04 0.04 -0.04 1.67 1.75 1jxsA9 ARG 93 HD2 -0.00 0.08 0.03 -0.04 3.22 3.29 1jxsA9 ARG 93 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1jxsA9 LYS 94 H -0.01 0.18 0.11 -0.55 8.42 8.15 1jxsA9 LYS 94 HA -0.31 0.10 0.69 -0.75 4.32 4.05 1jxsA9 LYS 94 HB2 -0.27 -0.17 0.22 -0.04 1.87 1.62 1jxsA9 LYS 94 HB3 0.02 0.11 -0.13 -0.04 1.79 1.74 1jxsA9 LYS 94 HG2 -0.02 -0.09 -0.05 -0.04 1.46 1.26 1jxsA9 LYS 94 HG3 -0.08 0.30 -0.13 -0.04 1.46 1.51 1jxsA9 LYS 94 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1jxsA9 LYS 94 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1jxsA9 LYS 94 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.95 1jxsA9 LYS 94 HE3 -0.08 0.06 0.07 -0.04 2.99 3.00 1jxsA9 ARG 95 H -0.37 0.12 0.16 -0.55 8.46 7.82 1jxsA9 ARG 95 HA -0.16 0.08 0.60 -0.75 4.34 4.10 1jxsA9 ARG 95 HB2 -0.15 -0.03 0.04 -0.04 1.90 1.72 1jxsA9 ARG 95 HB3 -0.27 -0.04 0.05 -0.04 1.80 1.50 1jxsA9 ARG 95 HG2 -0.18 -0.02 0.10 -0.04 1.67 1.53 1jxsA9 ARG 95 HG3 -0.12 0.01 -0.13 -0.04 1.67 1.40 1jxsA9 ARG 95 HD2 -0.25 -0.03 -0.02 -0.04 3.22 2.88 1jxsA9 ARG 95 HD3 -0.21 0.04 0.04 -0.04 3.22 3.05 1jxsA9 ARG 96 H -0.08 0.09 0.05 -0.55 8.46 7.97 1jxsA9 ARG 96 HA -0.05 0.26 0.89 -0.75 4.34 4.69 1jxsA9 ARG 96 HB2 -0.03 0.04 -0.09 -0.04 1.90 1.77 1jxsA9 ARG 96 HB3 -0.03 -0.06 0.18 -0.04 1.80 1.85 1jxsA9 ARG 96 HG2 -0.02 0.10 -0.08 -0.04 1.67 1.63 1jxsA9 ARG 96 HG3 -0.02 0.00 -0.03 -0.04 1.67 1.59 1jxsA9 ARG 96 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1jxsA9 ARG 96 HD3 -0.02 0.01 -0.21 -0.04 3.22 2.96 1jxsA9 PRO 97 HA -0.03 0.04 0.50 -0.51 4.44 4.43 1jxsA9 PRO 97 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 1jxsA9 PRO 97 HB3 -0.04 0.02 0.04 -0.04 2.02 2.00 1jxsA9 PRO 97 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 1jxsA9 PRO 97 HG3 -0.04 0.05 0.01 -0.04 2.03 2.00 1jxsA9 PRO 97 HD2 -0.04 0.16 0.15 -0.04 3.68 3.91 1jxsA9 PRO 97 HD3 -0.06 0.14 -0.34 -0.04 3.65 3.35 1jxsA9 ARG 98 H -0.02 0.14 0.10 -0.55 8.46 8.13 1jxsA9 ARG 98 HA -0.01 0.12 0.19 -0.75 4.34 3.88 1jxsA9 ARG 98 HB2 -0.01 -0.00 0.08 -0.04 1.90 1.93 1jxsA9 ARG 98 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 1jxsA9 ARG 98 HG2 -0.01 0.03 0.10 -0.04 1.67 1.75 1jxsA9 ARG 98 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 1jxsA9 ARG 98 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1jxsA9 ARG 98 HD3 -0.01 0.01 0.02 -0.04 3.22 3.21