============================================================================= 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 10.312 -4.910 2.384 -99.200 -91.000 TYR 8 0.840 7.346 -1.340 -7.765 -99.200 -91.000 TYR 30 0.840 0.627 6.917 -3.783 -99.200 -91.000 HIS 32 0.900 3.133 2.716 6.116 -99.200 -91.000 TYR 37 0.840 11.971 -0.254 4.579 -99.200 -91.000 TYR 39 0.840 15.238 10.420 2.729 -99.200 -91.000 TYR 40 0.840 11.230 6.050 -2.850 -99.200 -91.000 TRP 47 1.040 7.530 6.826 -5.173 -99.200 -91.000 TRP6 47 1.020 6.037 6.713 -3.302 -99.200 -91.000 HIS 53 0.900 0.522 -1.160 -13.019 -99.200 -91.000 TYR 60 0.840 -3.439 -10.665 -2.126 -99.200 -91.000 PHE 61 1.000 -3.478 -4.967 -1.131 -99.200 -91.000 PHE 76 1.000 -10.135 4.146 2.882 -99.200 -91.000 TRP 77 1.040 -6.902 1.509 -3.600 -99.200 -91.000 TRP6 77 1.020 -7.252 -0.107 -5.336 -99.200 -91.000 PHE 92 1.000 4.322 -7.570 7.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxsA13 ASP 1 HA 0.02 -0.09 0.17 -0.75 4.63 3.97 1jxsA13 ASP 1 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1jxsA13 ASP 1 HB3 0.02 0.04 0.19 -0.04 2.70 2.91 1jxsA13 SER 2 H 0.02 0.12 -0.01 -0.55 8.46 8.06 1jxsA13 SER 2 HA 0.09 0.22 0.80 -0.75 4.49 4.85 1jxsA13 SER 2 HB2 -0.01 0.15 0.18 -0.04 3.95 4.23 1jxsA13 SER 2 HB3 0.02 -0.08 0.02 -0.04 3.93 3.85 1jxsA13 LYS 3 H -0.05 0.12 -0.42 -0.55 8.42 7.51 1jxsA13 LYS 3 HA -0.31 0.03 0.63 -0.75 4.32 3.92 1jxsA13 LYS 3 HB2 -0.09 -0.04 0.02 -0.04 1.87 1.72 1jxsA13 LYS 3 HB3 -0.07 0.06 0.01 -0.04 1.79 1.74 1jxsA13 LYS 3 HG2 -0.10 -0.02 -0.01 -0.04 1.46 1.29 1jxsA13 LYS 3 HG3 -0.15 -0.05 0.04 -0.04 1.46 1.26 1jxsA13 LYS 3 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1jxsA13 LYS 3 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 1jxsA13 LYS 3 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 1jxsA13 LYS 3 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1jxsA13 PRO 4 HA -0.12 0.04 0.51 -0.51 4.44 4.36 1jxsA13 PRO 4 HB2 -0.17 0.11 0.07 -0.04 2.28 2.24 1jxsA13 PRO 4 HB3 -0.10 -0.05 0.08 -0.04 2.02 1.91 1jxsA13 PRO 4 HG2 -0.07 0.11 0.11 -0.04 2.03 2.15 1jxsA13 PRO 4 HG3 -0.06 -0.01 0.07 -0.04 2.03 1.98 1jxsA13 PRO 4 HD2 -0.02 0.16 -0.05 -0.04 3.68 3.72 1jxsA13 PRO 4 HD3 -0.06 0.01 0.09 -0.04 3.65 3.66 1jxsA13 PRO 5 HA -0.19 0.13 0.44 -0.51 4.44 4.31 1jxsA13 PRO 5 HB2 -0.08 -0.13 0.23 -0.04 2.28 2.26 1jxsA13 PRO 5 HB3 -0.35 0.08 0.16 -0.04 2.02 1.86 1jxsA13 PRO 5 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1jxsA13 PRO 5 HG3 -0.08 -0.02 0.12 -0.04 2.03 2.01 1jxsA13 PRO 5 HD2 -0.09 0.01 0.20 -0.04 3.68 3.75 1jxsA13 PRO 5 HD3 -0.16 0.50 0.48 -0.04 3.65 4.42 1jxsA13 TYR 6 H 0.03 0.05 0.12 -0.55 8.29 7.94 1jxsA13 TYR 6 HA -0.24 0.27 0.86 -0.75 4.56 4.69 1jxsA13 TYR 6 HB2 -0.06 -0.00 0.05 -0.04 3.06 3.01 1jxsA13 TYR 6 HB3 -0.08 -0.19 0.18 -0.04 2.98 2.85 1jxsA13 TYR 6 HD2 -0.39 -0.08 -0.11 -0.04 7.15 6.52 1jxsA13 TYR 6 HE2 -0.09 0.07 -0.17 -0.04 6.85 6.62 1jxsA13 SER 7 H 0.02 0.16 0.17 -0.55 8.46 8.26 1jxsA13 SER 7 HA -0.41 0.21 0.57 -0.75 4.49 4.11 1jxsA13 SER 7 HB2 -0.06 -0.21 0.09 -0.04 3.95 3.72 1jxsA13 SER 7 HB3 -0.18 0.08 0.18 -0.04 3.93 3.96 1jxsA13 TYR 8 H -0.44 0.21 0.18 -0.55 8.29 7.69 1jxsA13 TYR 8 HA 0.08 0.15 0.52 -0.75 4.56 4.56 1jxsA13 TYR 8 HB2 0.01 0.02 0.05 -0.04 3.06 3.11 1jxsA13 TYR 8 HB3 0.05 0.06 -0.07 -0.04 2.98 2.97 1jxsA13 TYR 8 HD2 0.09 0.01 0.01 -0.04 7.15 7.22 1jxsA13 TYR 8 HE2 0.08 0.02 0.01 -0.04 6.85 6.92 1jxsA13 ALA 9 H 0.07 0.09 -0.07 -0.55 8.40 7.95 1jxsA13 ALA 9 HA 0.04 0.17 0.53 -0.75 4.34 4.32 1jxsA13 ALA 9 HB3 0.10 0.03 0.07 -0.04 1.41 1.56 1jxsA13 GLN 10 H 0.05 0.06 -0.74 -0.55 8.47 7.30 1jxsA13 GLN 10 HA 0.00 0.18 0.75 -0.75 4.36 4.54 1jxsA13 GLN 10 HB2 0.20 0.01 0.07 -0.04 2.15 2.39 1jxsA13 GLN 10 HB3 0.15 0.16 0.13 -0.04 2.02 2.42 1jxsA13 GLN 10 HG2 0.06 -0.27 -0.03 -0.04 2.40 2.12 1jxsA13 GLN 10 HG3 0.22 0.05 0.11 -0.04 2.39 2.72 1jxsA13 GLN 10 HE21 0.01 -0.14 -0.00 -0.04 6.97 6.80 1jxsA13 GLN 10 HE22 0.02 -0.03 -0.11 -0.04 7.69 7.53 1jxsA13 LEU 11 H 0.07 0.43 -0.02 -0.55 8.37 8.30 1jxsA13 LEU 11 HA 0.00 0.08 0.26 -0.75 4.35 3.93 1jxsA13 LEU 11 HB2 0.13 0.02 0.06 -0.04 1.64 1.81 1jxsA13 LEU 11 HB3 0.12 0.01 0.09 -0.04 1.64 1.83 1jxsA13 LEU 11 HG 0.10 0.24 0.03 -0.04 1.64 1.97 1jxsA13 LEU 11 HD13 0.14 0.00 0.01 -0.04 0.93 1.04 1jxsA13 LEU 11 HD23 0.11 -0.05 0.05 -0.04 0.89 0.96 1jxsA13 ILE 12 H -0.06 0.00 -1.13 -0.55 8.25 6.52 1jxsA13 ILE 12 HA -0.18 0.11 0.56 -0.75 4.18 3.91 1jxsA13 ILE 12 HB -0.49 0.02 -0.15 -0.04 1.89 1.24 1jxsA13 ILE 12 HG12 -0.23 -0.04 -0.06 -0.04 1.49 1.11 1jxsA13 ILE 12 HG13 -0.13 -0.08 -0.18 -0.04 1.21 0.77 1jxsA13 ILE 12 HG23 -0.61 0.00 -0.09 -0.04 0.93 0.19 1jxsA13 ILE 12 HD13 -0.56 -0.02 -0.11 -0.04 0.88 0.14 1jxsA13 VAL 13 H -0.01 0.17 -0.16 -0.55 8.24 7.69 1jxsA13 VAL 13 HA 0.14 -0.01 0.30 -0.75 4.13 3.80 1jxsA13 VAL 13 HB -0.16 -0.05 0.11 -0.04 2.12 1.98 1jxsA13 VAL 13 HG13 -0.22 -0.02 -0.40 -0.04 0.97 0.29 1jxsA13 VAL 13 HG23 0.05 0.04 0.13 -0.04 0.95 1.12 1jxsA13 GLN 14 H -0.08 0.34 -0.12 -0.55 8.47 8.06 1jxsA13 GLN 14 HA 0.14 -0.02 0.22 -0.75 4.36 3.95 1jxsA13 GLN 14 HB2 -0.07 0.07 -0.14 -0.04 2.15 1.97 1jxsA13 GLN 14 HB3 0.11 0.01 -0.04 -0.04 2.02 2.06 1jxsA13 GLN 14 HG2 -0.15 -0.09 -0.31 -0.04 2.40 1.81 1jxsA13 GLN 14 HG3 -0.22 0.05 -0.19 -0.04 2.39 1.99 1jxsA13 GLN 14 HE21 -0.03 -0.12 -0.11 -0.04 6.97 6.67 1jxsA13 GLN 14 HE22 -0.21 0.10 -0.22 -0.04 7.69 7.31 1jxsA13 ALA 15 H -0.22 0.15 -1.18 -0.55 8.40 6.60 1jxsA13 ALA 15 HA -0.32 0.06 0.37 -0.75 4.34 3.70 1jxsA13 ALA 15 HB3 -0.17 0.03 -0.04 -0.04 1.41 1.19 1jxsA13 ILE 16 H 0.00 0.55 0.09 -0.55 8.25 8.34 1jxsA13 ILE 16 HA 0.07 -0.00 0.27 -0.75 4.18 3.76 1jxsA13 ILE 16 HB 0.13 0.01 0.16 -0.04 1.89 2.15 1jxsA13 ILE 16 HG12 0.10 -0.01 -0.09 -0.04 1.49 1.46 1jxsA13 ILE 16 HG13 0.37 -0.07 -0.14 -0.04 1.21 1.33 1jxsA13 ILE 16 HG23 0.09 -0.04 -0.14 -0.04 0.93 0.80 1jxsA13 ILE 16 HD13 0.15 0.06 0.02 -0.04 0.88 1.07 1jxsA13 THR 17 H 0.05 0.32 -0.06 -0.55 8.28 8.04 1jxsA13 THR 17 HA 0.07 0.00 0.32 -0.75 4.39 4.03 1jxsA13 THR 17 HB 0.15 0.03 -0.08 -0.04 4.32 4.38 1jxsA13 THR 17 HG23 0.04 -0.05 -0.06 -0.04 1.22 1.11 1jxsA13 MET 18 H 0.09 0.28 -0.42 -0.55 8.47 7.88 1jxsA13 MET 18 HA 0.09 -0.05 0.32 -0.75 4.52 4.13 1jxsA13 MET 18 HB2 0.20 -0.09 0.11 -0.04 2.15 2.33 1jxsA13 MET 18 HB3 0.26 0.11 0.14 -0.04 2.03 2.50 1jxsA13 MET 18 HG2 0.21 -0.04 -0.05 -0.04 2.63 2.71 1jxsA13 MET 18 HG3 0.15 -0.03 -0.22 -0.04 2.56 2.42 1jxsA13 MET 18 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 1jxsA13 ALA 19 H 0.09 0.24 -0.70 -0.55 8.40 7.49 1jxsA13 ALA 19 HA 0.10 -0.02 0.39 -0.75 4.34 4.05 1jxsA13 ALA 19 HB3 0.09 -0.09 0.10 -0.04 1.41 1.47 1jxsA13 PRO 20 HA 0.05 0.18 0.48 -0.51 4.44 4.64 1jxsA13 PRO 20 HB2 0.04 -0.02 0.12 -0.04 2.28 2.38 1jxsA13 PRO 20 HB3 0.04 0.05 0.15 -0.04 2.02 2.22 1jxsA13 PRO 20 HG2 0.07 -0.01 0.05 -0.04 2.03 2.09 1jxsA13 PRO 20 HG3 0.05 0.03 0.10 -0.04 2.03 2.17 1jxsA13 PRO 20 HD2 0.09 0.05 0.23 -0.04 3.68 4.01 1jxsA13 PRO 20 HD3 0.07 0.21 0.25 -0.04 3.65 4.14 1jxsA13 ASP 21 H 0.09 0.02 -0.46 -0.55 8.40 7.50 1jxsA13 ASP 21 HA 0.06 0.23 0.84 -0.75 4.63 5.00 1jxsA13 ASP 21 HB2 0.08 -0.00 -0.12 -0.04 2.71 2.62 1jxsA13 ASP 21 HB3 0.12 -0.01 0.03 -0.04 2.70 2.80 1jxsA13 LYS 22 H 0.08 0.26 -0.17 -0.55 8.42 8.03 1jxsA13 LYS 22 HA 0.08 0.17 0.26 -0.75 4.32 4.08 1jxsA13 LYS 22 HB2 0.06 0.01 -0.59 -0.04 1.87 1.31 1jxsA13 LYS 22 HB3 0.07 0.00 0.17 -0.04 1.79 2.00 1jxsA13 LYS 22 HG2 0.05 -0.10 0.07 -0.04 1.46 1.44 1jxsA13 LYS 22 HG3 0.05 0.07 -0.01 -0.04 1.46 1.53 1jxsA13 LYS 22 HD2 0.04 0.04 -0.04 -0.04 1.69 1.69 1jxsA13 LYS 22 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 1jxsA13 LYS 22 HE2 0.04 0.07 -0.07 -0.04 2.99 2.99 1jxsA13 LYS 22 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1jxsA13 GLN 23 H 0.15 0.00 -0.68 -0.55 8.47 7.40 1jxsA13 GLN 23 HA 0.19 0.09 0.91 -0.75 4.36 4.79 1jxsA13 GLN 23 HB2 0.38 -0.03 -0.10 -0.04 2.15 2.35 1jxsA13 GLN 23 HB3 0.49 -0.03 -0.03 -0.04 2.02 2.40 1jxsA13 GLN 23 HG2 0.15 -0.00 -0.11 -0.04 2.40 2.39 1jxsA13 GLN 23 HG3 0.13 -0.02 -0.77 -0.04 2.39 1.69 1jxsA13 GLN 23 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 1jxsA13 GLN 23 HE22 0.07 -0.00 -0.04 -0.04 7.69 7.67 1jxsA13 LEU 24 H -0.14 0.44 0.09 -0.55 8.37 8.21 1jxsA13 LEU 24 HA 0.09 0.10 0.57 -0.75 4.35 4.36 1jxsA13 LEU 24 HB2 -0.03 -0.12 0.13 -0.04 1.64 1.58 1jxsA13 LEU 24 HB3 0.04 0.14 -0.28 -0.04 1.64 1.50 1jxsA13 LEU 24 HG -0.01 0.07 -0.34 -0.04 1.64 1.31 1jxsA13 LEU 24 HD13 -0.06 -0.06 -0.02 -0.04 0.93 0.76 1jxsA13 LEU 24 HD23 -0.12 -0.11 -0.22 -0.04 0.89 0.40 1jxsA13 THR 25 H -0.20 0.13 0.15 -0.55 8.28 7.81 1jxsA13 THR 25 HA -0.58 0.15 0.77 -0.75 4.39 3.98 1jxsA13 THR 25 HB 0.04 -0.18 0.05 -0.04 4.32 4.18 1jxsA13 THR 25 HG23 0.22 0.09 0.06 -0.04 1.22 1.56 1jxsA13 LEU 26 H 0.15 0.39 0.23 -0.55 8.37 8.60 1jxsA13 LEU 26 HA -0.16 0.08 0.32 -0.75 4.35 3.84 1jxsA13 LEU 26 HB2 0.38 0.09 0.16 -0.04 1.64 2.23 1jxsA13 LEU 26 HB3 0.05 -0.00 0.02 -0.04 1.64 1.68 1jxsA13 LEU 26 HG -0.45 0.06 0.02 -0.04 1.64 1.23 1jxsA13 LEU 26 HD13 0.08 0.01 0.00 -0.04 0.93 0.99 1jxsA13 LEU 26 HD23 -0.63 -0.02 0.00 -0.04 0.89 0.19 1jxsA13 ASN 27 H -0.01 0.05 -0.44 -0.55 8.53 7.59 1jxsA13 ASN 27 HA 0.01 0.03 0.33 -0.75 4.76 4.37 1jxsA13 ASN 27 HB2 0.06 -0.04 0.03 -0.04 2.88 2.88 1jxsA13 ASN 27 HB3 0.10 0.04 -0.05 -0.04 2.79 2.84 1jxsA13 ASN 27 HD21 0.09 0.03 0.00 -0.04 7.03 7.12 1jxsA13 ASN 27 HD22 0.10 0.04 0.01 -0.04 7.74 7.85 1jxsA13 GLY 28 H -0.05 0.21 -0.26 -0.55 8.43 7.78 1jxsA13 GLY 28 HA2 0.06 0.02 0.24 -0.51 4.01 3.82 1jxsA13 GLY 28 HA3 -0.02 0.08 0.22 -0.51 4.01 3.77 1jxsA13 ILE 29 H -0.20 0.23 -0.26 -0.55 8.25 7.46 1jxsA13 ILE 29 HA 0.02 0.09 0.40 -0.75 4.18 3.93 1jxsA13 ILE 29 HB -0.37 -0.02 0.07 -0.04 1.89 1.53 1jxsA13 ILE 29 HG12 -0.37 0.15 0.05 -0.04 1.49 1.28 1jxsA13 ILE 29 HG13 -0.30 -0.08 -0.05 -0.04 1.21 0.74 1jxsA13 ILE 29 HG23 0.08 0.07 -0.19 -0.04 0.93 0.86 1jxsA13 ILE 29 HD13 -0.16 0.02 0.02 -0.04 0.88 0.72 1jxsA13 TYR 30 H -0.42 0.25 -0.05 -0.55 8.29 7.52 1jxsA13 TYR 30 HA 0.71 -0.01 0.42 -0.75 4.56 4.92 1jxsA13 TYR 30 HB2 0.08 0.01 0.19 -0.04 3.06 3.29 1jxsA13 TYR 30 HB3 0.07 -0.01 0.05 -0.04 2.98 3.05 1jxsA13 TYR 30 HD2 -0.03 -0.02 -0.01 -0.04 7.15 7.04 1jxsA13 TYR 30 HE2 -0.15 -0.05 0.04 -0.04 6.85 6.65 1jxsA13 THR 31 H 0.24 0.44 -0.11 -0.55 8.28 8.30 1jxsA13 THR 31 HA 0.21 0.05 0.42 -0.75 4.39 4.32 1jxsA13 THR 31 HB 0.12 0.03 -0.07 -0.04 4.32 4.36 1jxsA13 THR 31 HG23 0.08 -0.00 0.08 -0.04 1.22 1.34 1jxsA13 HIS 32 H 0.29 0.27 -0.96 -0.55 8.41 7.46 1jxsA13 HIS 32 HA 0.05 0.13 0.77 -0.75 4.63 4.83 1jxsA13 HIS 32 HB2 0.05 0.14 -0.04 -0.04 3.26 3.36 1jxsA13 HIS 32 HB3 0.07 -0.09 0.22 -0.04 3.20 3.36 1jxsA13 HIS 32 HD2 0.00 -0.05 -0.48 -0.04 6.97 6.40 1jxsA13 HIS 32 HE1 0.02 0.07 -0.12 -0.04 7.75 7.67 1jxsA13 ILE 33 H 0.30 0.51 0.23 -0.55 8.25 8.74 1jxsA13 ILE 33 HA 0.13 -0.07 0.34 -0.75 4.18 3.83 1jxsA13 ILE 33 HB 0.08 -0.10 0.16 -0.04 1.89 1.99 1jxsA13 ILE 33 HG12 -0.25 -0.07 0.04 -0.04 1.49 1.17 1jxsA13 ILE 33 HG13 -0.40 -0.12 -0.01 -0.04 1.21 0.65 1jxsA13 ILE 33 HG23 0.15 -0.03 0.09 -0.04 0.93 1.09 1jxsA13 ILE 33 HD13 -0.56 0.07 -0.42 -0.04 0.88 -0.07 1jxsA13 THR 34 H 0.14 0.15 -0.73 -0.55 8.28 7.29 1jxsA13 THR 34 HA -0.01 0.26 0.37 -0.75 4.39 4.25 1jxsA13 THR 34 HB 0.11 -0.07 0.01 -0.04 4.32 4.33 1jxsA13 THR 34 HG23 0.27 -0.01 -0.02 -0.04 1.22 1.41 1jxsA13 LYS 35 H -0.01 0.25 -0.14 -0.55 8.42 7.97 1jxsA13 LYS 35 HA -0.03 0.04 0.43 -0.75 4.32 4.00 1jxsA13 LYS 35 HB2 -0.11 0.08 0.13 -0.04 1.87 1.93 1jxsA13 LYS 35 HB3 -0.13 -0.04 0.09 -0.04 1.79 1.67 1jxsA13 LYS 35 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1jxsA13 LYS 35 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 1jxsA13 LYS 35 HD2 -0.04 -0.07 0.03 -0.04 1.69 1.57 1jxsA13 LYS 35 HD3 -0.07 0.05 0.09 -0.04 1.68 1.71 1jxsA13 LYS 35 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 1jxsA13 LYS 35 HE3 -0.02 -0.07 0.00 -0.04 2.99 2.85 1jxsA13 ASN 36 H -0.06 0.25 -1.12 -0.55 8.53 7.05 1jxsA13 ASN 36 HA -0.23 0.08 0.73 -0.75 4.76 4.59 1jxsA13 ASN 36 HB2 0.09 -0.04 -0.05 -0.04 2.88 2.84 1jxsA13 ASN 36 HB3 -0.06 -0.08 -0.02 -0.04 2.79 2.59 1jxsA13 ASN 36 HD21 0.33 -0.03 -0.16 -0.04 7.03 7.13 1jxsA13 ASN 36 HD22 0.11 -0.07 -0.13 -0.04 7.74 7.61 1jxsA13 TYR 37 H -0.05 0.24 0.11 -0.55 8.29 8.04 1jxsA13 TYR 37 HA -0.09 0.16 0.95 -0.75 4.56 4.82 1jxsA13 TYR 37 HB2 -0.18 -0.19 0.11 -0.04 3.06 2.76 1jxsA13 TYR 37 HB3 -0.17 0.06 -0.43 -0.04 2.98 2.40 1jxsA13 TYR 37 HD2 -0.03 -0.06 -0.04 -0.04 7.15 6.98 1jxsA13 TYR 37 HE2 -0.08 -0.06 -0.06 -0.04 6.85 6.60 1jxsA13 PRO 38 HA -0.58 0.27 0.68 -0.51 4.44 4.29 1jxsA13 PRO 38 HB2 -1.23 -0.29 0.06 -0.04 2.28 0.79 1jxsA13 PRO 38 HB3 -0.64 0.31 0.28 -0.04 2.02 1.93 1jxsA13 PRO 38 HG2 -2.44 -0.09 -0.03 -0.04 2.03 -0.57 1jxsA13 PRO 38 HG3 -1.23 0.04 0.11 -0.04 2.03 0.91 1jxsA13 PRO 38 HD2 -0.36 0.00 0.17 -0.04 3.68 3.45 1jxsA13 PRO 38 HD3 -0.24 0.07 -0.14 -0.04 3.65 3.29 1jxsA13 TYR 39 H -0.98 0.04 0.19 -0.55 8.29 6.98 1jxsA13 TYR 39 HA -0.03 0.31 0.51 -0.75 4.56 4.59 1jxsA13 TYR 39 HB2 0.07 -0.19 0.06 -0.04 3.06 2.96 1jxsA13 TYR 39 HB3 0.03 0.06 0.06 -0.04 2.98 3.10 1jxsA13 TYR 39 HD2 0.00 0.07 -0.04 -0.04 7.15 7.15 1jxsA13 TYR 39 HE2 -0.01 0.03 -0.00 -0.04 6.85 6.84 1jxsA13 TYR 40 H 0.24 0.05 -0.03 -0.55 8.29 8.00 1jxsA13 TYR 40 HA 0.06 -0.07 0.25 -0.75 4.56 4.04 1jxsA13 TYR 40 HB2 -0.45 0.26 -0.47 -0.04 3.06 2.35 1jxsA13 TYR 40 HB3 -0.58 -0.08 0.15 -0.04 2.98 2.44 1jxsA13 TYR 40 HD2 -1.14 -0.06 0.03 -0.04 7.15 5.94 1jxsA13 TYR 40 HE2 -0.30 -0.00 0.06 -0.04 6.85 6.56 1jxsA13 ARG 41 H 0.29 -0.03 -0.89 -0.55 8.46 7.27 1jxsA13 ARG 41 HA 0.27 0.13 0.78 -0.75 4.34 4.76 1jxsA13 ARG 41 HB2 0.22 0.33 -0.06 -0.04 1.90 2.35 1jxsA13 ARG 41 HB3 0.15 -0.05 0.18 -0.04 1.80 2.03 1jxsA13 ARG 41 HG2 0.18 -0.06 0.05 -0.04 1.67 1.80 1jxsA13 ARG 41 HG3 0.20 0.05 -0.01 -0.04 1.67 1.87 1jxsA13 ARG 41 HD2 0.10 -0.00 0.05 -0.04 3.22 3.33 1jxsA13 ARG 41 HD3 0.09 -0.05 -0.03 -0.04 3.22 3.19 1jxsA13 THR 42 H 0.18 -0.01 -0.20 -0.55 8.28 7.71 1jxsA13 THR 42 HA 0.08 0.14 0.47 -0.75 4.39 4.32 1jxsA13 THR 42 HB 0.10 0.01 -0.11 -0.04 4.32 4.28 1jxsA13 THR 42 HG23 0.06 0.05 0.10 -0.04 1.22 1.39 1jxsA13 ALA 43 H 0.13 0.05 -0.08 -0.55 8.40 7.96 1jxsA13 ALA 43 HA 0.04 0.07 0.50 -0.75 4.34 4.20 1jxsA13 ALA 43 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 1jxsA13 ASP 44 H 0.04 0.18 -0.07 -0.55 8.40 8.00 1jxsA13 ASP 44 HA 0.03 0.07 0.40 -0.75 4.63 4.38 1jxsA13 ASP 44 HB2 0.12 -0.00 -0.48 -0.04 2.71 2.30 1jxsA13 ASP 44 HB3 0.25 -0.06 0.22 -0.04 2.70 3.07 1jxsA13 LYS 45 H -0.05 0.24 0.09 -0.55 8.42 8.14 1jxsA13 LYS 45 HA -0.33 0.17 0.66 -0.75 4.32 4.07 1jxsA13 LYS 45 HB2 -0.12 0.02 0.09 -0.04 1.87 1.82 1jxsA13 LYS 45 HB3 -0.11 0.05 0.12 -0.04 1.79 1.81 1jxsA13 LYS 45 HG2 -0.17 0.02 0.17 -0.04 1.46 1.43 1jxsA13 LYS 45 HG3 -0.30 -0.04 0.14 -0.04 1.46 1.22 1jxsA13 LYS 45 HD2 -0.18 0.03 0.02 -0.04 1.69 1.52 1jxsA13 LYS 45 HD3 -0.12 0.00 0.03 -0.04 1.68 1.55 1jxsA13 LYS 45 HE2 -0.09 0.03 0.01 -0.04 2.99 2.91 1jxsA13 LYS 45 HE3 -0.10 -0.00 0.03 -0.04 2.99 2.88 1jxsA13 GLY 46 H -0.06 0.12 -0.73 -0.55 8.43 7.21 1jxsA13 GLY 46 HA2 -0.10 0.22 0.70 -0.51 4.01 4.32 1jxsA13 GLY 46 HA3 -0.02 0.08 0.28 -0.51 4.01 3.85 1jxsA13 TRP 47 H 0.24 0.18 0.08 -0.55 7.97 7.92 1jxsA13 TRP 47 HA -0.06 0.09 0.43 -0.75 4.62 4.33 1jxsA13 TRP 47 HB2 0.15 0.02 0.11 -0.04 3.23 3.47 1jxsA13 TRP 47 HB3 -0.05 0.04 0.13 -0.04 3.23 3.31 1jxsA13 TRP 47 HD1 -0.35 -0.14 0.13 -0.04 7.22 6.82 1jxsA13 TRP 47 HE1 -0.15 0.05 0.13 -0.04 10.20 10.18 1jxsA13 TRP 47 HE3 0.26 -0.10 -0.10 -0.04 7.59 7.61 1jxsA13 TRP 47 HZ2 0.14 0.43 0.16 -0.04 7.44 8.12 1jxsA13 TRP 47 HZ3 0.41 -0.00 -0.15 -0.04 7.13 7.35 1jxsA13 TRP 47 HH2 0.27 0.20 0.16 -0.04 7.19 7.78 1jxsA13 GLN 48 H -0.88 0.03 -0.72 -0.55 8.47 6.35 1jxsA13 GLN 48 HA -1.51 0.10 0.38 -0.75 4.36 2.57 1jxsA13 GLN 48 HB2 -0.65 -0.01 -0.04 -0.04 2.15 1.42 1jxsA13 GLN 48 HB3 -0.72 0.05 -0.06 -0.04 2.02 1.25 1jxsA13 GLN 48 HG2 -1.40 0.02 0.04 -0.04 2.40 1.02 1jxsA13 GLN 48 HG3 -1.57 0.05 0.06 -0.04 2.39 0.89 1jxsA13 GLN 48 HE21 -0.46 0.01 -0.01 -0.04 6.97 6.47 1jxsA13 GLN 48 HE22 -0.26 0.00 -0.01 -0.04 7.69 7.38 1jxsA13 ASN 49 H -0.31 0.30 -0.22 -0.55 8.53 7.75 1jxsA13 ASN 49 HA -0.13 0.07 0.46 -0.75 4.76 4.41 1jxsA13 ASN 49 HB2 -0.17 0.01 0.08 -0.04 2.88 2.76 1jxsA13 ASN 49 HB3 -0.15 0.09 0.04 -0.04 2.79 2.72 1jxsA13 ASN 49 HD21 -0.14 0.01 0.01 -0.04 7.03 6.87 1jxsA13 ASN 49 HD22 -0.20 0.01 0.01 -0.04 7.74 7.52 1jxsA13 SER 50 H -0.12 0.15 -0.95 -0.55 8.46 6.99 1jxsA13 SER 50 HA -0.14 0.09 0.50 -0.75 4.49 4.19 1jxsA13 SER 50 HB2 -0.15 0.01 0.13 -0.04 3.95 3.90 1jxsA13 SER 50 HB3 0.08 0.09 0.19 -0.04 3.93 4.25 1jxsA13 ILE 51 H 0.16 0.49 0.04 -0.55 8.25 8.39 1jxsA13 ILE 51 HA 0.04 0.07 0.41 -0.75 4.18 3.95 1jxsA13 ILE 51 HB 0.15 0.05 0.16 -0.04 1.89 2.21 1jxsA13 ILE 51 HG12 0.51 0.08 0.12 -0.04 1.49 2.16 1jxsA13 ILE 51 HG13 0.45 0.02 -0.04 -0.04 1.21 1.60 1jxsA13 ILE 51 HG23 -0.28 -0.00 -0.15 -0.04 0.93 0.46 1jxsA13 ILE 51 HD13 0.21 -0.01 0.00 -0.04 0.88 1.04 1jxsA13 ARG 52 H -0.01 0.29 -0.17 -0.55 8.46 8.01 1jxsA13 ARG 52 HA -0.48 0.02 0.32 -0.75 4.34 3.44 1jxsA13 ARG 52 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 1jxsA13 ARG 52 HB3 -0.08 0.09 -0.03 -0.04 1.80 1.75 1jxsA13 ARG 52 HG2 -0.14 -0.02 0.08 -0.04 1.67 1.55 1jxsA13 ARG 52 HG3 0.05 -0.02 0.00 -0.04 1.67 1.67 1jxsA13 ARG 52 HD2 -0.08 0.03 -0.13 -0.04 3.22 3.00 1jxsA13 ARG 52 HD3 -0.04 -0.01 -0.25 -0.04 3.22 2.89 1jxsA13 HIS 53 H -0.03 0.24 -0.89 -0.55 8.41 7.19 1jxsA13 HIS 53 HA -0.09 0.02 0.45 -0.75 4.63 4.26 1jxsA13 HIS 53 HB2 -0.13 0.20 0.27 -0.04 3.26 3.56 1jxsA13 HIS 53 HB3 -0.11 -0.04 0.08 -0.04 3.20 3.08 1jxsA13 HIS 53 HD2 -0.04 -0.04 0.15 -0.04 6.97 7.01 1jxsA13 HIS 53 HE1 -0.04 -0.02 0.01 -0.04 7.75 7.65 1jxsA13 ASN 54 H -0.06 0.53 -0.00 -0.55 8.53 8.45 1jxsA13 ASN 54 HA -0.03 -0.02 0.60 -0.75 4.76 4.56 1jxsA13 ASN 54 HB2 -0.14 0.08 -0.08 -0.04 2.88 2.70 1jxsA13 ASN 54 HB3 0.02 -0.13 -0.01 -0.04 2.79 2.64 1jxsA13 ASN 54 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.86 1jxsA13 ASN 54 HD22 0.07 -0.01 -0.05 -0.04 7.74 7.70 1jxsA13 LEU 55 H -0.41 0.40 -0.29 -0.55 8.37 7.53 1jxsA13 LEU 55 HA -0.72 -0.00 0.35 -0.75 4.35 3.21 1jxsA13 LEU 55 HB2 -1.33 0.10 0.12 -0.04 1.64 0.48 1jxsA13 LEU 55 HB3 -3.92 0.01 -0.01 -0.04 1.64 -2.33 1jxsA13 LEU 55 HG -1.45 -0.09 -0.07 -0.04 1.64 -0.01 1jxsA13 LEU 55 HD13 -0.77 -0.00 -0.05 -0.04 0.93 0.07 1jxsA13 LEU 55 HD23 -0.71 0.06 -0.12 -0.04 0.89 0.07 1jxsA13 SER 56 H -0.16 0.12 -0.65 -0.55 8.46 7.22 1jxsA13 SER 56 HA 0.30 0.18 0.69 -0.75 4.49 4.90 1jxsA13 SER 56 HB2 0.16 0.00 0.03 -0.04 3.95 4.10 1jxsA13 SER 56 HB3 0.12 -0.02 0.09 -0.04 3.93 4.08 1jxsA13 LEU 57 H 0.04 0.38 0.08 -0.55 8.37 8.32 1jxsA13 LEU 57 HA 0.03 -0.02 0.35 -0.75 4.35 3.96 1jxsA13 LEU 57 HB2 -0.04 0.05 0.18 -0.04 1.64 1.79 1jxsA13 LEU 57 HB3 0.01 -0.13 0.25 -0.04 1.64 1.73 1jxsA13 LEU 57 HG 0.01 0.01 -0.13 -0.04 1.64 1.49 1jxsA13 LEU 57 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 1jxsA13 LEU 57 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 1jxsA13 ASN 58 H 0.09 0.27 -0.04 -0.55 8.53 8.30 1jxsA13 ASN 58 HA -0.02 -0.04 0.55 -0.75 4.76 4.50 1jxsA13 ASN 58 HB2 0.47 0.25 0.18 -0.04 2.88 3.74 1jxsA13 ASN 58 HB3 0.86 -0.15 0.06 -0.04 2.79 3.52 1jxsA13 ASN 58 HD21 0.22 -0.02 0.00 -0.04 7.03 7.20 1jxsA13 ASN 58 HD22 0.21 0.03 0.03 -0.04 7.74 7.97 1jxsA13 ARG 59 H -0.27 0.12 0.24 -0.55 8.46 8.00 1jxsA13 ARG 59 HA 0.16 0.36 0.61 -0.75 4.34 4.72 1jxsA13 ARG 59 HB2 -0.15 -0.10 0.12 -0.04 1.90 1.74 1jxsA13 ARG 59 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.80 1jxsA13 ARG 59 HG2 0.03 -0.10 0.06 -0.04 1.67 1.61 1jxsA13 ARG 59 HG3 0.08 0.34 -0.04 -0.04 1.67 2.00 1jxsA13 ARG 59 HD2 0.01 -0.02 0.09 -0.04 3.22 3.26 1jxsA13 ARG 59 HD3 -0.07 0.10 0.23 -0.04 3.22 3.45 1jxsA13 TYR 60 H -0.74 0.04 -0.22 -0.55 8.29 6.81 1jxsA13 TYR 60 HA -0.13 0.03 0.33 -0.75 4.56 4.04 1jxsA13 TYR 60 HB2 -0.98 0.03 -0.17 -0.04 3.06 1.90 1jxsA13 TYR 60 HB3 -0.32 -0.16 0.04 -0.04 2.98 2.50 1jxsA13 TYR 60 HD2 -0.19 0.05 0.02 -0.04 7.15 6.99 1jxsA13 TYR 60 HE2 0.02 0.03 0.03 -0.04 6.85 6.88 1jxsA13 PHE 61 H 0.07 0.14 -0.76 -0.55 8.34 7.24 1jxsA13 PHE 61 HA 0.19 0.05 0.44 -0.75 4.62 4.54 1jxsA13 PHE 61 HB2 0.37 0.27 0.18 -0.04 3.15 3.93 1jxsA13 PHE 61 HB3 0.36 -0.07 -0.12 -0.04 3.06 3.19 1jxsA13 PHE 61 HD2 0.13 0.33 -0.15 -0.04 7.28 7.54 1jxsA13 PHE 61 HE2 0.11 -0.04 -0.13 -0.04 7.38 7.28 1jxsA13 PHE 61 HZ -0.04 -0.00 -0.05 -0.04 7.32 7.19 1jxsA13 ILE 62 H 0.15 0.25 0.37 -0.55 8.25 8.47 1jxsA13 ILE 62 HA 0.10 0.12 0.56 -0.75 4.18 4.21 1jxsA13 ILE 62 HB 0.03 -0.04 0.07 -0.04 1.89 1.92 1jxsA13 ILE 62 HG12 0.06 -0.11 -0.11 -0.04 1.49 1.29 1jxsA13 ILE 62 HG13 0.11 0.21 0.06 -0.04 1.21 1.55 1jxsA13 ILE 62 HG23 0.04 0.01 0.04 -0.04 0.93 0.97 1jxsA13 ILE 62 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.83 1jxsA13 LYS 63 H 0.04 0.48 0.28 -0.55 8.42 8.67 1jxsA13 LYS 63 HA -0.21 0.17 0.97 -0.75 4.32 4.49 1jxsA13 LYS 63 HB2 -1.24 -0.16 0.02 -0.04 1.87 0.44 1jxsA13 LYS 63 HB3 -1.65 0.04 0.12 -0.04 1.79 0.26 1jxsA13 LYS 63 HG2 -0.78 0.17 -0.08 -0.04 1.46 0.73 1jxsA13 LYS 63 HG3 -2.48 -0.19 -0.36 -0.04 1.46 -1.61 1jxsA13 LYS 63 HD2 -0.97 0.03 -0.15 -0.04 1.69 0.56 1jxsA13 LYS 63 HD3 -0.51 -0.05 -0.73 -0.04 1.68 0.35 1jxsA13 LYS 63 HE2 -0.31 -0.04 -0.14 -0.04 2.99 2.45 1jxsA13 LYS 63 HE3 -0.83 -0.07 -0.15 -0.04 2.99 1.89 1jxsA13 VAL 64 H -0.15 0.21 0.30 -0.55 8.24 8.05 1jxsA13 VAL 64 HA -0.12 0.20 0.91 -0.75 4.13 4.36 1jxsA13 VAL 64 HB -0.06 0.05 0.08 -0.04 2.12 2.16 1jxsA13 VAL 64 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.80 1jxsA13 VAL 64 HG23 -0.04 -0.02 0.05 -0.04 0.95 0.90 1jxsA13 PRO 65 HA -0.11 0.06 0.53 -0.51 4.44 4.41 1jxsA13 PRO 65 HB2 -0.04 0.03 0.01 -0.04 2.28 2.24 1jxsA13 PRO 65 HB3 -0.07 0.02 0.10 -0.04 2.02 2.03 1jxsA13 PRO 65 HG2 -0.04 0.00 0.09 -0.04 2.03 2.04 1jxsA13 PRO 65 HG3 -0.05 0.04 0.10 -0.04 2.03 2.08 1jxsA13 PRO 65 HD2 -0.06 0.07 0.26 -0.04 3.68 3.90 1jxsA13 PRO 65 HD3 -0.10 0.27 0.29 -0.04 3.65 4.07 1jxsA13 ARG 66 H -0.04 0.26 0.25 -0.55 8.46 8.38 1jxsA13 ARG 66 HA -0.03 0.06 0.63 -0.75 4.34 4.25 1jxsA13 ARG 66 HB2 -0.03 0.03 -0.14 -0.04 1.90 1.71 1jxsA13 ARG 66 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 1jxsA13 ARG 66 HG2 -0.03 0.05 0.22 -0.04 1.67 1.86 1jxsA13 ARG 66 HG3 -0.04 0.02 -0.13 -0.04 1.67 1.48 1jxsA13 ARG 66 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1jxsA13 ARG 66 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 1jxsA13 SER 67 H -0.02 0.07 0.13 -0.55 8.46 8.10 1jxsA13 SER 67 HA -0.01 -0.00 0.38 -0.75 4.49 4.11 1jxsA13 SER 67 HB2 0.00 -0.09 0.04 -0.04 3.95 3.86 1jxsA13 SER 67 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 1jxsA13 GLN 68 H -0.00 0.11 0.10 -0.55 8.47 8.14 1jxsA13 GLN 68 HA -0.00 0.13 0.58 -0.75 4.36 4.32 1jxsA13 GLN 68 HB2 -0.00 -0.05 0.19 -0.04 2.15 2.25 1jxsA13 GLN 68 HB3 -0.00 0.04 0.14 -0.04 2.02 2.17 1jxsA13 GLN 68 HG2 -0.00 0.04 -0.02 -0.04 2.40 2.38 1jxsA13 GLN 68 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.34 1jxsA13 GLN 68 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 1jxsA13 GLN 68 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1jxsA13 GLU 69 H -0.00 0.43 0.10 -0.55 8.60 8.58 1jxsA13 GLU 69 HA 0.01 0.06 0.30 -0.75 4.29 3.89 1jxsA13 GLU 69 HB2 0.00 -0.07 -0.12 -0.04 2.09 1.86 1jxsA13 GLU 69 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 1jxsA13 GLU 69 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 1jxsA13 GLU 69 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 1jxsA13 GLU 70 H 0.00 -0.01 -0.69 -0.55 8.60 7.35 1jxsA13 GLU 70 HA 0.01 0.06 0.33 -0.75 4.29 3.93 1jxsA13 GLU 70 HB2 0.01 0.03 0.00 -0.04 2.09 2.09 1jxsA13 GLU 70 HB3 0.01 -0.18 -0.17 -0.04 1.99 1.61 1jxsA13 GLU 70 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 1jxsA13 GLU 70 HG3 0.01 0.08 0.05 -0.04 2.34 2.43 1jxsA13 PRO 71 HA 0.02 0.17 0.41 -0.51 4.44 4.54 1jxsA13 PRO 71 HB2 0.01 0.00 0.12 -0.04 2.28 2.37 1jxsA13 PRO 71 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1jxsA13 PRO 71 HG2 0.01 -0.09 0.16 -0.04 2.03 2.08 1jxsA13 PRO 71 HG3 0.01 0.10 0.11 -0.04 2.03 2.20 1jxsA13 PRO 71 HD2 0.01 0.04 0.16 -0.04 3.68 3.85 1jxsA13 PRO 71 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 1jxsA13 GLY 72 H 0.02 0.15 0.08 -0.55 8.43 8.13 1jxsA13 GLY 72 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 1jxsA13 GLY 72 HA3 0.03 0.02 0.29 -0.51 4.01 3.83 1jxsA13 LYS 73 H 0.02 -0.07 -1.02 -0.55 8.42 6.81 1jxsA13 LYS 73 HA 0.04 0.13 0.73 -0.75 4.32 4.46 1jxsA13 LYS 73 HB2 0.02 -0.07 0.03 -0.04 1.87 1.80 1jxsA13 LYS 73 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 1jxsA13 LYS 73 HG2 0.02 -0.04 -0.40 -0.04 1.46 1.00 1jxsA13 LYS 73 HG3 0.01 -0.05 -0.09 -0.04 1.46 1.29 1jxsA13 LYS 73 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 1jxsA13 LYS 73 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1jxsA13 LYS 73 HE2 0.02 -0.01 -0.13 -0.04 2.99 2.83 1jxsA13 LYS 73 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1jxsA13 GLY 74 H 0.06 0.14 -0.27 -0.55 8.43 7.81 1jxsA13 GLY 74 HA2 0.05 0.21 0.36 -0.51 4.01 4.12 1jxsA13 GLY 74 HA3 0.08 -0.13 0.38 -0.51 4.01 3.83 1jxsA13 SER 75 H 0.08 0.03 0.15 -0.55 8.46 8.18 1jxsA13 SER 75 HA -0.03 0.27 0.87 -0.75 4.49 4.85 1jxsA13 SER 75 HB2 -0.23 -0.08 -0.03 -0.04 3.95 3.57 1jxsA13 SER 75 HB3 -0.34 0.16 -0.01 -0.04 3.93 3.71 1jxsA13 PHE 76 H -0.07 0.39 0.19 -0.55 8.34 8.30 1jxsA13 PHE 76 HA -0.01 0.02 0.95 -0.75 4.62 4.83 1jxsA13 PHE 76 HB2 -0.05 0.02 -0.03 -0.04 3.15 3.05 1jxsA13 PHE 76 HB3 -0.07 -0.00 0.04 -0.04 3.06 2.99 1jxsA13 PHE 76 HD2 0.02 -0.01 -0.22 -0.04 7.28 7.03 1jxsA13 PHE 76 HE2 0.05 -0.07 -0.31 -0.04 7.38 7.01 1jxsA13 PHE 76 HZ 0.05 0.12 -0.28 -0.04 7.32 7.16 1jxsA13 TRP 77 H -0.29 0.34 0.22 -0.55 7.97 7.69 1jxsA13 TRP 77 HA 0.03 0.17 0.81 -0.75 4.62 4.88 1jxsA13 TRP 77 HB2 -0.19 -0.04 0.02 -0.04 3.23 2.98 1jxsA13 TRP 77 HB3 -0.02 0.05 -0.07 -0.04 3.23 3.14 1jxsA13 TRP 77 HD1 -0.17 -0.15 -0.07 -0.04 7.22 6.80 1jxsA13 TRP 77 HE1 -0.05 -0.06 -0.07 -0.04 10.20 9.99 1jxsA13 TRP 77 HE3 0.11 0.08 0.02 -0.04 7.59 7.76 1jxsA13 TRP 77 HZ2 -0.01 -0.05 -0.08 -0.04 7.44 7.27 1jxsA13 TRP 77 HZ3 0.07 0.31 0.04 -0.04 7.13 7.52 1jxsA13 TRP 77 HH2 0.02 -0.03 -0.17 -0.04 7.19 6.98 1jxsA13 ARG 78 H 0.17 0.38 -0.16 -0.55 8.46 8.30 1jxsA13 ARG 78 HA 0.18 0.11 1.05 -0.75 4.34 4.92 1jxsA13 ARG 78 HB2 0.18 0.11 0.09 -0.04 1.90 2.24 1jxsA13 ARG 78 HB3 0.35 -0.10 -0.05 -0.04 1.80 1.96 1jxsA13 ARG 78 HG2 0.14 0.15 0.08 -0.04 1.67 2.00 1jxsA13 ARG 78 HG3 0.11 -0.01 -0.11 -0.04 1.67 1.62 1jxsA13 ARG 78 HD2 0.30 -0.12 -0.07 -0.04 3.22 3.29 1jxsA13 ARG 78 HD3 0.10 0.14 0.13 -0.04 3.22 3.55 1jxsA13 ILE 79 H 0.14 0.41 0.28 -0.55 8.25 8.53 1jxsA13 ILE 79 HA 0.05 0.19 1.00 -0.75 4.18 4.67 1jxsA13 ILE 79 HB 0.08 -0.02 0.02 -0.04 1.89 1.94 1jxsA13 ILE 79 HG12 -0.10 -0.25 0.09 -0.04 1.49 1.19 1jxsA13 ILE 79 HG13 -0.10 -0.02 0.15 -0.04 1.21 1.20 1jxsA13 ILE 79 HG23 0.03 0.01 0.06 -0.04 0.93 0.99 1jxsA13 ILE 79 HD13 -0.49 0.01 -0.29 -0.04 0.88 0.07 1jxsA13 ASP 80 H 0.00 0.27 0.28 -0.55 8.40 8.41 1jxsA13 ASP 80 HA 0.03 0.20 0.54 -0.75 4.63 4.64 1jxsA13 ASP 80 HB2 0.02 0.11 0.18 -0.04 2.71 2.98 1jxsA13 ASP 80 HB3 0.01 -0.25 0.02 -0.04 2.70 2.44 1jxsA13 PRO 81 HA 0.01 0.15 0.48 -0.51 4.44 4.57 1jxsA13 PRO 81 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 1jxsA13 PRO 81 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1jxsA13 PRO 81 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 1jxsA13 PRO 81 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1jxsA13 PRO 81 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1jxsA13 PRO 81 HD3 0.02 0.22 0.23 -0.04 3.65 4.08 1jxsA13 ALA 82 H 0.01 0.10 -0.45 -0.55 8.40 7.51 1jxsA13 ALA 82 HA -0.00 0.19 0.76 -0.75 4.34 4.53 1jxsA13 ALA 82 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1jxsA13 SER 83 H -0.02 0.16 -0.23 -0.55 8.46 7.82 1jxsA13 SER 83 HA 0.05 0.22 0.78 -0.75 4.49 4.79 1jxsA13 SER 83 HB2 -0.01 -0.09 0.02 -0.04 3.95 3.82 1jxsA13 SER 83 HB3 -0.08 0.02 0.03 -0.04 3.93 3.86 1jxsA13 GLU 84 H -0.08 0.33 0.11 -0.55 8.60 8.41 1jxsA13 GLU 84 HA -0.22 0.04 0.40 -0.75 4.29 3.76 1jxsA13 GLU 84 HB2 -0.05 0.05 -0.01 -0.04 2.09 2.04 1jxsA13 GLU 84 HB3 -0.05 0.10 0.10 -0.04 1.99 2.11 1jxsA13 GLU 84 HG2 -0.01 0.28 0.08 -0.04 2.34 2.64 1jxsA13 GLU 84 HG3 -0.04 -0.30 0.13 -0.04 2.34 2.08 1jxsA13 SER 85 H -0.06 0.18 -0.10 -0.55 8.46 7.92 1jxsA13 SER 85 HA -0.06 0.06 0.26 -0.75 4.49 3.99 1jxsA13 SER 85 HB2 -0.03 0.06 -0.07 -0.04 3.95 3.87 1jxsA13 SER 85 HB3 -0.02 0.06 0.06 -0.04 3.93 3.99 1jxsA13 LYS 86 H -0.17 0.20 -1.08 -0.55 8.42 6.81 1jxsA13 LYS 86 HA -0.12 0.12 0.64 -0.75 4.32 4.20 1jxsA13 LYS 86 HB2 -0.22 0.20 0.16 -0.04 1.87 1.97 1jxsA13 LYS 86 HB3 -0.25 -0.04 -0.01 -0.04 1.79 1.45 1jxsA13 LYS 86 HG2 0.04 0.02 -0.01 -0.04 1.46 1.47 1jxsA13 LYS 86 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.40 1jxsA13 LYS 86 HD2 -0.06 -0.17 -0.41 -0.04 1.69 1.01 1jxsA13 LYS 86 HD3 -0.01 0.05 -0.25 -0.04 1.68 1.43 1jxsA13 LYS 86 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 1jxsA13 LYS 86 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.80 1jxsA13 LEU 87 H -0.50 0.47 0.27 -0.55 8.37 8.06 1jxsA13 LEU 87 HA -0.35 0.09 0.56 -0.75 4.35 3.89 1jxsA13 LEU 87 HB2 -0.14 -0.03 0.04 -0.04 1.64 1.47 1jxsA13 LEU 87 HB3 -0.50 0.01 0.11 -0.04 1.64 1.22 1jxsA13 LEU 87 HG -0.38 0.20 0.35 -0.04 1.64 1.77 1jxsA13 LEU 87 HD13 -0.40 -0.03 -0.06 -0.04 0.93 0.39 1jxsA13 LEU 87 HD23 -1.08 -0.08 -0.17 -0.04 0.89 -0.49 1jxsA13 ILE 88 H -0.30 0.70 -0.16 -0.55 8.25 7.95 1jxsA13 ILE 88 HA -0.82 -0.01 0.47 -0.75 4.18 3.07 1jxsA13 ILE 88 HB -0.90 0.01 -0.01 -0.04 1.89 0.94 1jxsA13 ILE 88 HG12 -0.16 -0.01 -0.33 -0.04 1.49 0.95 1jxsA13 ILE 88 HG13 0.05 -0.00 -0.12 -0.04 1.21 1.09 1jxsA13 ILE 88 HG23 -0.17 -0.02 -0.31 -0.04 0.93 0.39 1jxsA13 ILE 88 HD13 -0.12 -0.08 -0.18 -0.04 0.88 0.46 1jxsA13 GLU 89 H -0.23 0.24 -0.74 -0.55 8.60 7.33 1jxsA13 GLU 89 HA -0.05 0.08 0.48 -0.75 4.29 4.05 1jxsA13 GLU 89 HB2 -0.06 0.04 0.13 -0.04 2.09 2.16 1jxsA13 GLU 89 HB3 -0.10 0.30 0.18 -0.04 1.99 2.33 1jxsA13 GLU 89 HG2 -0.03 0.01 -0.21 -0.04 2.34 2.07 1jxsA13 GLU 89 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 1jxsA13 GLN 90 H -0.17 0.18 -0.33 -0.55 8.47 7.60 1jxsA13 GLN 90 HA -0.02 0.27 0.76 -0.75 4.36 4.62 1jxsA13 GLN 90 HB2 -0.01 -0.08 0.05 -0.04 2.15 2.07 1jxsA13 GLN 90 HB3 -0.03 0.00 0.03 -0.04 2.02 1.98 1jxsA13 GLN 90 HG2 -0.15 0.13 0.22 -0.04 2.40 2.55 1jxsA13 GLN 90 HG3 -0.11 0.27 0.12 -0.04 2.39 2.62 1jxsA13 GLN 90 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 1jxsA13 GLN 90 HE22 0.11 -0.05 -0.01 -0.04 7.69 7.70 1jxsA13 ALA 91 H -0.23 0.17 -0.27 -0.55 8.40 7.53 1jxsA13 ALA 91 HA 0.05 0.01 0.65 -0.75 4.34 4.29 1jxsA13 ALA 91 HB3 -0.28 -0.02 0.12 -0.04 1.41 1.19 1jxsA13 PHE 92 H -0.38 0.41 0.00 -0.55 8.34 7.81 1jxsA13 PHE 92 HA -0.08 0.04 0.40 -0.75 4.62 4.23 1jxsA13 PHE 92 HB2 0.00 0.10 0.08 -0.04 3.15 3.29 1jxsA13 PHE 92 HB3 -0.00 -0.02 0.04 -0.04 3.06 3.03 1jxsA13 PHE 92 HD2 -0.06 0.02 -0.10 -0.04 7.28 7.09 1jxsA13 PHE 92 HE2 -0.04 -0.03 -0.07 -0.04 7.38 7.20 1jxsA13 PHE 92 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.16 1jxsA13 ARG 93 H 0.13 0.07 -0.65 -0.55 8.46 7.46 1jxsA13 ARG 93 HA 0.15 0.10 0.78 -0.75 4.34 4.62 1jxsA13 ARG 93 HB2 0.09 -0.07 0.02 -0.04 1.90 1.90 1jxsA13 ARG 93 HB3 0.05 0.10 0.20 -0.04 1.80 2.11 1jxsA13 ARG 93 HG2 0.05 0.16 -0.08 -0.04 1.67 1.75 1jxsA13 ARG 93 HG3 0.05 -0.09 0.00 -0.04 1.67 1.59 1jxsA13 ARG 93 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 1jxsA13 ARG 93 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 1jxsA13 LYS 94 H 0.19 0.16 -0.02 -0.55 8.42 8.20 1jxsA13 LYS 94 HA -0.09 -0.02 0.34 -0.75 4.32 3.80 1jxsA13 LYS 94 HB2 -0.48 -0.13 0.14 -0.04 1.87 1.37 1jxsA13 LYS 94 HB3 -0.97 0.02 0.11 -0.04 1.79 0.91 1jxsA13 LYS 94 HG2 -0.06 0.00 0.06 -0.04 1.46 1.42 1jxsA13 LYS 94 HG3 -0.07 0.04 -0.07 -0.04 1.46 1.33 1jxsA13 LYS 94 HD2 -0.20 -0.01 -0.07 -0.04 1.69 1.38 1jxsA13 LYS 94 HD3 -0.23 -0.03 -0.00 -0.04 1.68 1.38 1jxsA13 LYS 94 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1jxsA13 LYS 94 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 1jxsA13 ARG 95 H -0.18 -0.04 0.14 -0.55 8.46 7.83 1jxsA13 ARG 95 HA -0.05 0.10 0.37 -0.75 4.34 4.00 1jxsA13 ARG 95 HB2 -0.10 0.01 0.02 -0.04 1.90 1.79 1jxsA13 ARG 95 HB3 -0.06 -0.06 0.11 -0.04 1.80 1.75 1jxsA13 ARG 95 HG2 -0.07 0.07 0.08 -0.04 1.67 1.71 1jxsA13 ARG 95 HG3 -0.14 -0.04 0.12 -0.04 1.67 1.57 1jxsA13 ARG 95 HD2 -0.08 -0.05 0.04 -0.04 3.22 3.08 1jxsA13 ARG 95 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 1jxsA13 ARG 96 H -0.04 0.07 0.01 -0.55 8.46 7.95 1jxsA13 ARG 96 HA -0.04 0.25 0.77 -0.75 4.34 4.56 1jxsA13 ARG 96 HB2 -0.02 -0.07 0.14 -0.04 1.90 1.91 1jxsA13 ARG 96 HB3 -0.02 0.11 -0.03 -0.04 1.80 1.83 1jxsA13 ARG 96 HG2 -0.02 0.07 -0.08 -0.04 1.67 1.60 1jxsA13 ARG 96 HG3 -0.02 -0.06 0.13 -0.04 1.67 1.68 1jxsA13 ARG 96 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.18 1jxsA13 ARG 96 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1jxsA13 PRO 97 HA -0.03 0.09 0.47 -0.51 4.44 4.46 1jxsA13 PRO 97 HB2 -0.04 0.03 0.18 -0.04 2.28 2.42 1jxsA13 PRO 97 HB3 -0.04 -0.01 0.07 -0.04 2.02 1.99 1jxsA13 PRO 97 HG2 -0.06 0.05 0.03 -0.04 2.03 2.01 1jxsA13 PRO 97 HG3 -0.08 0.01 -0.02 -0.04 2.03 1.91 1jxsA13 PRO 97 HD2 -0.06 0.19 -0.07 -0.04 3.68 3.70 1jxsA13 PRO 97 HD3 -0.07 0.03 -0.50 -0.04 3.65 3.07 1jxsA13 ARG 98 H -0.02 0.41 -0.00 -0.55 8.46 8.29 1jxsA13 ARG 98 HA -0.02 0.10 0.14 -0.75 4.34 3.81 1jxsA13 ARG 98 HB2 -0.01 0.06 0.10 -0.04 1.90 2.00 1jxsA13 ARG 98 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 1jxsA13 ARG 98 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.58 1jxsA13 ARG 98 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1jxsA13 ARG 98 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1jxsA13 ARG 98 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22