============================================================================= 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 9.869 -4.457 1.112 -99.200 -91.000 TYR 8 0.840 7.421 -2.242 -6.899 -99.200 -91.000 TYR 30 0.840 0.906 7.263 -3.885 -99.200 -91.000 HIS 32 0.900 3.656 2.430 6.018 -99.200 -91.000 TYR 37 0.840 12.062 2.160 2.208 -99.200 -91.000 TYR 39 0.840 17.190 8.504 0.172 -99.200 -91.000 TYR 40 0.840 10.415 3.915 -2.173 -99.200 -91.000 TRP 47 1.040 7.928 5.786 -4.695 -99.200 -91.000 TRP6 47 1.020 6.319 5.912 -2.922 -99.200 -91.000 HIS 53 0.900 0.147 -1.506 -13.040 -99.200 -91.000 TYR 60 0.840 -2.734 -10.702 -1.451 -99.200 -91.000 PHE 61 1.000 -3.632 -4.860 -0.511 -99.200 -91.000 PHE 76 1.000 -9.858 3.637 2.744 -99.200 -91.000 TRP 77 1.040 -6.776 1.732 -3.423 -99.200 -91.000 TRP6 77 1.020 -7.173 0.488 -5.429 -99.200 -91.000 PHE 92 1.000 4.615 -7.812 7.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxsA19 ASP 1 HA -0.00 -0.01 0.14 -0.75 4.63 4.01 1jxsA19 ASP 1 HB2 0.00 -0.03 0.08 -0.04 2.71 2.72 1jxsA19 ASP 1 HB3 -0.01 0.00 0.12 -0.04 2.70 2.77 1jxsA19 SER 2 H 0.01 0.17 0.07 -0.55 8.46 8.17 1jxsA19 SER 2 HA 0.01 0.16 0.90 -0.75 4.49 4.81 1jxsA19 SER 2 HB2 0.07 0.01 -0.03 -0.04 3.95 3.96 1jxsA19 SER 2 HB3 0.27 -0.08 0.03 -0.04 3.93 4.12 1jxsA19 LYS 3 H -0.27 0.05 0.07 -0.55 8.42 7.72 1jxsA19 LYS 3 HA -0.69 0.04 0.29 -0.75 4.32 3.21 1jxsA19 LYS 3 HB2 -0.60 -0.05 0.05 -0.04 1.87 1.22 1jxsA19 LYS 3 HB3 -0.27 -0.03 0.13 -0.04 1.79 1.57 1jxsA19 LYS 3 HG2 -1.22 0.18 -0.19 -0.04 1.46 0.18 1jxsA19 LYS 3 HG3 -3.02 -0.05 -0.00 -0.04 1.46 -1.65 1jxsA19 LYS 3 HD2 -0.62 -0.03 0.01 -0.04 1.69 1.00 1jxsA19 LYS 3 HD3 -0.37 -0.07 0.08 -0.04 1.68 1.29 1jxsA19 LYS 3 HE2 -0.06 -0.06 -0.05 -0.04 2.99 2.79 1jxsA19 LYS 3 HE3 -0.22 0.09 0.05 -0.04 2.99 2.87 1jxsA19 PRO 4 HA -0.06 0.08 0.55 -0.51 4.44 4.50 1jxsA19 PRO 4 HB2 0.02 0.07 -0.04 -0.04 2.28 2.29 1jxsA19 PRO 4 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 1jxsA19 PRO 4 HG2 0.12 0.01 -0.13 -0.04 2.03 1.99 1jxsA19 PRO 4 HG3 0.05 0.02 -0.07 -0.04 2.03 2.00 1jxsA19 PRO 4 HD2 -0.24 -0.02 0.03 -0.04 3.68 3.41 1jxsA19 PRO 4 HD3 -0.02 0.07 -0.60 -0.04 3.65 3.05 1jxsA19 PRO 5 HA 0.08 -0.04 0.46 -0.51 4.44 4.44 1jxsA19 PRO 5 HB2 0.16 0.01 0.05 -0.04 2.28 2.46 1jxsA19 PRO 5 HB3 0.13 -0.00 0.09 -0.04 2.02 2.19 1jxsA19 PRO 5 HG2 0.07 0.07 0.13 -0.04 2.03 2.26 1jxsA19 PRO 5 HG3 0.06 0.03 0.09 -0.04 2.03 2.17 1jxsA19 PRO 5 HD2 0.03 0.16 0.18 -0.04 3.68 4.00 1jxsA19 PRO 5 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 1jxsA19 TYR 6 H -0.10 0.08 0.01 -0.55 8.29 7.73 1jxsA19 TYR 6 HA -0.08 -0.05 0.29 -0.75 4.56 3.96 1jxsA19 TYR 6 HB2 0.02 0.28 0.18 -0.04 3.06 3.50 1jxsA19 TYR 6 HB3 0.03 -0.01 -0.30 -0.04 2.98 2.66 1jxsA19 TYR 6 HD2 0.12 -0.12 0.06 -0.04 7.15 7.17 1jxsA19 TYR 6 HE2 0.08 0.15 -0.04 -0.04 6.85 7.01 1jxsA19 SER 7 H -0.94 0.03 0.05 -0.55 8.46 7.06 1jxsA19 SER 7 HA -0.49 0.36 0.81 -0.75 4.49 4.41 1jxsA19 SER 7 HB2 -0.56 -0.06 0.07 -0.04 3.95 3.36 1jxsA19 SER 7 HB3 -0.34 -0.02 0.12 -0.04 3.93 3.65 1jxsA19 TYR 8 H -0.90 0.16 0.11 -0.55 8.29 7.10 1jxsA19 TYR 8 HA -0.04 0.04 0.31 -0.75 4.56 4.13 1jxsA19 TYR 8 HB2 -0.01 0.08 -0.06 -0.04 3.06 3.04 1jxsA19 TYR 8 HB3 -0.00 0.14 -0.22 -0.04 2.98 2.85 1jxsA19 TYR 8 HD2 0.04 0.01 0.02 -0.04 7.15 7.17 1jxsA19 TYR 8 HE2 0.07 0.07 -0.01 -0.04 6.85 6.95 1jxsA19 ALA 9 H 0.14 0.01 -0.21 -0.55 8.40 7.79 1jxsA19 ALA 9 HA 0.05 0.18 0.80 -0.75 4.34 4.62 1jxsA19 ALA 9 HB3 0.12 0.02 0.03 -0.04 1.41 1.54 1jxsA19 GLN 10 H -0.29 0.08 -0.12 -0.55 8.47 7.60 1jxsA19 GLN 10 HA -0.16 0.10 0.67 -0.75 4.36 4.22 1jxsA19 GLN 10 HB2 -0.90 0.11 0.06 -0.04 2.15 1.38 1jxsA19 GLN 10 HB3 -0.35 0.15 0.10 -0.04 2.02 1.87 1jxsA19 GLN 10 HG2 -0.75 0.09 -0.36 -0.04 2.40 1.34 1jxsA19 GLN 10 HG3 -2.72 0.29 -0.38 -0.04 2.39 -0.46 1jxsA19 GLN 10 HE21 0.14 -0.05 0.01 -0.04 6.97 7.03 1jxsA19 GLN 10 HE22 0.16 0.27 0.00 -0.04 7.69 8.08 1jxsA19 LEU 11 H -0.22 0.25 -0.53 -0.55 8.37 7.33 1jxsA19 LEU 11 HA -0.22 0.25 0.73 -0.75 4.35 4.35 1jxsA19 LEU 11 HB2 -0.17 -0.01 -0.12 -0.04 1.64 1.30 1jxsA19 LEU 11 HB3 -0.14 -0.03 -0.11 -0.04 1.64 1.32 1jxsA19 LEU 11 HG -0.36 0.06 -0.10 -0.04 1.64 1.21 1jxsA19 LEU 11 HD13 -0.29 -0.04 -0.12 -0.04 0.93 0.43 1jxsA19 LEU 11 HD23 -0.17 0.07 -0.11 -0.04 0.89 0.64 1jxsA19 ILE 12 H -0.23 0.29 -0.04 -0.55 8.25 7.72 1jxsA19 ILE 12 HA -0.36 -0.00 0.24 -0.75 4.18 3.30 1jxsA19 ILE 12 HB -1.45 0.04 -0.14 -0.04 1.89 0.30 1jxsA19 ILE 12 HG12 -0.36 -0.07 0.08 -0.04 1.49 1.10 1jxsA19 ILE 12 HG13 -0.23 -0.10 0.11 -0.04 1.21 0.94 1jxsA19 ILE 12 HG23 -0.88 0.01 -0.01 -0.04 0.93 0.00 1jxsA19 ILE 12 HD13 -0.37 -0.06 -0.06 -0.04 0.88 0.36 1jxsA19 VAL 13 H -0.10 0.05 -1.08 -0.55 8.24 6.56 1jxsA19 VAL 13 HA 0.17 0.05 0.39 -0.75 4.13 3.98 1jxsA19 VAL 13 HB -0.10 -0.01 -0.10 -0.04 2.12 1.87 1jxsA19 VAL 13 HG13 -0.26 0.04 -0.53 -0.04 0.97 0.18 1jxsA19 VAL 13 HG23 0.04 0.05 -0.11 -0.04 0.95 0.89 1jxsA19 GLN 14 H -0.05 0.27 -0.17 -0.55 8.47 7.98 1jxsA19 GLN 14 HA 0.19 0.02 0.31 -0.75 4.36 4.12 1jxsA19 GLN 14 HB2 0.13 0.01 0.09 -0.04 2.15 2.34 1jxsA19 GLN 14 HB3 0.28 0.01 0.08 -0.04 2.02 2.35 1jxsA19 GLN 14 HG2 -0.14 -0.01 0.20 -0.04 2.40 2.41 1jxsA19 GLN 14 HG3 -0.39 -0.07 -0.18 -0.04 2.39 1.71 1jxsA19 GLN 14 HE21 0.22 -0.17 0.02 -0.04 6.97 7.00 1jxsA19 GLN 14 HE22 0.35 -0.02 -0.03 -0.04 7.69 7.95 1jxsA19 ALA 15 H -0.16 0.28 -1.05 -0.55 8.40 6.92 1jxsA19 ALA 15 HA -0.27 0.19 0.62 -0.75 4.34 4.12 1jxsA19 ALA 15 HB3 -0.21 -0.01 -0.24 -0.04 1.41 0.91 1jxsA19 ILE 16 H 0.01 0.37 -0.14 -0.55 8.25 7.95 1jxsA19 ILE 16 HA 0.09 0.12 0.64 -0.75 4.18 4.28 1jxsA19 ILE 16 HB 0.14 0.28 0.15 -0.04 1.89 2.41 1jxsA19 ILE 16 HG12 0.19 0.05 -0.26 -0.04 1.49 1.42 1jxsA19 ILE 16 HG13 0.13 -0.05 -0.25 -0.04 1.21 0.99 1jxsA19 ILE 16 HG23 0.14 -0.05 -0.09 -0.04 0.93 0.89 1jxsA19 ILE 16 HD13 0.17 0.02 -0.07 -0.04 0.88 0.96 1jxsA19 THR 17 H 0.09 0.44 0.15 -0.55 8.28 8.41 1jxsA19 THR 17 HA 0.08 0.03 0.37 -0.75 4.39 4.12 1jxsA19 THR 17 HB 0.15 0.03 -0.01 -0.04 4.32 4.45 1jxsA19 THR 17 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 1jxsA19 MET 18 H 0.11 -0.06 -1.04 -0.55 8.47 6.94 1jxsA19 MET 18 HA 0.11 0.09 0.58 -0.75 4.52 4.54 1jxsA19 MET 18 HB2 0.21 -0.05 0.04 -0.04 2.15 2.31 1jxsA19 MET 18 HB3 0.28 0.07 -0.02 -0.04 2.03 2.32 1jxsA19 MET 18 HG2 0.24 -0.01 0.00 -0.04 2.63 2.82 1jxsA19 MET 18 HG3 0.14 -0.04 -0.19 -0.04 2.56 2.42 1jxsA19 MET 18 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 1jxsA19 ALA 19 H 0.12 0.06 -0.42 -0.55 8.40 7.61 1jxsA19 ALA 19 HA 0.09 0.09 0.47 -0.75 4.34 4.24 1jxsA19 ALA 19 HB3 0.11 0.04 0.10 -0.04 1.41 1.61 1jxsA19 PRO 20 HA 0.05 0.12 0.43 -0.51 4.44 4.53 1jxsA19 PRO 20 HB2 0.04 -0.01 0.23 -0.04 2.28 2.50 1jxsA19 PRO 20 HB3 0.04 0.05 0.13 -0.04 2.02 2.19 1jxsA19 PRO 20 HG2 0.04 -0.00 0.13 -0.04 2.03 2.16 1jxsA19 PRO 20 HG3 0.04 0.04 0.12 -0.04 2.03 2.18 1jxsA19 PRO 20 HD2 0.07 0.06 0.15 -0.04 3.68 3.91 1jxsA19 PRO 20 HD3 0.06 0.23 0.25 -0.04 3.65 4.14 1jxsA19 ASP 21 H 0.07 0.43 0.15 -0.55 8.40 8.50 1jxsA19 ASP 21 HA 0.04 0.03 0.34 -0.75 4.63 4.29 1jxsA19 ASP 21 HB2 0.07 0.12 -0.58 -0.04 2.71 2.28 1jxsA19 ASP 21 HB3 0.09 -0.11 -0.10 -0.04 2.70 2.54 1jxsA19 LYS 22 H 0.09 0.34 0.07 -0.55 8.42 8.37 1jxsA19 LYS 22 HA 0.10 0.11 0.26 -0.75 4.32 4.03 1jxsA19 LYS 22 HB2 0.06 -0.04 -0.44 -0.04 1.87 1.41 1jxsA19 LYS 22 HB3 0.07 0.07 0.32 -0.04 1.79 2.21 1jxsA19 LYS 22 HG2 0.05 -0.00 0.07 -0.04 1.46 1.54 1jxsA19 LYS 22 HG3 0.08 -0.12 0.16 -0.04 1.46 1.54 1jxsA19 LYS 22 HD2 0.06 -0.10 -0.02 -0.04 1.69 1.58 1jxsA19 LYS 22 HD3 0.07 0.13 -0.01 -0.04 1.68 1.83 1jxsA19 LYS 22 HE2 0.04 0.03 -0.04 -0.04 2.99 2.98 1jxsA19 LYS 22 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 1jxsA19 GLN 23 H 0.16 0.11 -0.35 -0.55 8.47 7.84 1jxsA19 GLN 23 HA 0.42 0.06 0.86 -0.75 4.36 4.94 1jxsA19 GLN 23 HB2 0.14 -0.02 -0.04 -0.04 2.15 2.20 1jxsA19 GLN 23 HB3 0.06 -0.02 -0.09 -0.04 2.02 1.93 1jxsA19 GLN 23 HG2 0.05 -0.02 -0.09 -0.04 2.40 2.30 1jxsA19 GLN 23 HG3 0.10 0.05 -0.81 -0.04 2.39 1.70 1jxsA19 GLN 23 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.82 1jxsA19 GLN 23 HE22 -0.08 -0.01 -0.04 -0.04 7.69 7.51 1jxsA19 LEU 24 H 0.23 0.41 0.09 -0.55 8.37 8.55 1jxsA19 LEU 24 HA 0.03 0.12 0.85 -0.75 4.35 4.60 1jxsA19 LEU 24 HB2 0.03 -0.04 -0.20 -0.04 1.64 1.38 1jxsA19 LEU 24 HB3 -0.13 0.03 -0.08 -0.04 1.64 1.43 1jxsA19 LEU 24 HG 0.02 0.08 -0.14 -0.04 1.64 1.56 1jxsA19 LEU 24 HD13 -0.03 0.01 0.06 -0.04 0.93 0.92 1jxsA19 LEU 24 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.94 1jxsA19 THR 25 H -0.29 0.13 0.10 -0.55 8.28 7.68 1jxsA19 THR 25 HA -0.86 0.09 0.64 -0.75 4.39 3.51 1jxsA19 THR 25 HB -0.05 0.13 0.11 -0.04 4.32 4.47 1jxsA19 THR 25 HG23 -0.06 -0.04 -0.10 -0.04 1.22 0.98 1jxsA19 LEU 26 H 0.05 0.26 0.16 -0.55 8.37 8.30 1jxsA19 LEU 26 HA -0.30 0.15 0.42 -0.75 4.35 3.87 1jxsA19 LEU 26 HB2 0.43 0.05 0.12 -0.04 1.64 2.20 1jxsA19 LEU 26 HB3 -0.09 0.00 0.05 -0.04 1.64 1.56 1jxsA19 LEU 26 HG -0.42 0.05 0.02 -0.04 1.64 1.26 1jxsA19 LEU 26 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 1jxsA19 LEU 26 HD23 -0.71 -0.01 -0.02 -0.04 0.89 0.10 1jxsA19 ASN 27 H -0.15 0.11 -0.13 -0.55 8.53 7.82 1jxsA19 ASN 27 HA -0.47 0.06 0.29 -0.75 4.76 3.89 1jxsA19 ASN 27 HB2 -0.04 -0.01 -0.01 -0.04 2.88 2.79 1jxsA19 ASN 27 HB3 0.02 0.06 -0.00 -0.04 2.79 2.82 1jxsA19 ASN 27 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 1jxsA19 ASN 27 HD22 0.03 0.05 0.01 -0.04 7.74 7.78 1jxsA19 GLY 28 H -0.18 0.25 -1.11 -0.55 8.43 6.85 1jxsA19 GLY 28 HA2 0.01 0.06 0.25 -0.51 4.01 3.81 1jxsA19 GLY 28 HA3 -0.08 0.15 0.20 -0.51 4.01 3.77 1jxsA19 ILE 29 H -0.19 0.28 -0.11 -0.55 8.25 7.69 1jxsA19 ILE 29 HA 0.03 0.05 0.22 -0.75 4.18 3.73 1jxsA19 ILE 29 HB -0.12 0.08 0.02 -0.04 1.89 1.83 1jxsA19 ILE 29 HG12 -0.16 -0.12 -0.13 -0.04 1.49 1.03 1jxsA19 ILE 29 HG13 -0.17 0.05 -0.32 -0.04 1.21 0.73 1jxsA19 ILE 29 HG23 0.29 -0.02 -0.12 -0.04 0.93 1.04 1jxsA19 ILE 29 HD13 -0.35 0.06 -0.02 -0.04 0.88 0.53 1jxsA19 TYR 30 H -0.01 0.17 -0.75 -0.55 8.29 7.15 1jxsA19 TYR 30 HA 0.33 0.01 0.47 -0.75 4.56 4.61 1jxsA19 TYR 30 HB2 0.00 0.19 0.16 -0.04 3.06 3.36 1jxsA19 TYR 30 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.95 1jxsA19 TYR 30 HD2 -0.11 -0.04 -0.19 -0.04 7.15 6.77 1jxsA19 TYR 30 HE2 -0.25 0.05 -0.00 -0.04 6.85 6.61 1jxsA19 THR 31 H 0.19 0.67 0.04 -0.55 8.28 8.64 1jxsA19 THR 31 HA 0.16 0.11 0.74 -0.75 4.39 4.64 1jxsA19 THR 31 HB 0.10 0.04 0.03 -0.04 4.32 4.45 1jxsA19 THR 31 HG23 0.07 -0.00 0.05 -0.04 1.22 1.30 1jxsA19 HIS 32 H 0.25 0.26 -0.30 -0.55 8.41 8.08 1jxsA19 HIS 32 HA 0.05 0.20 0.75 -0.75 4.63 4.87 1jxsA19 HIS 32 HB2 0.03 0.00 -0.11 -0.04 3.26 3.15 1jxsA19 HIS 32 HB3 0.04 -0.06 -0.09 -0.04 3.20 3.04 1jxsA19 HIS 32 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 1jxsA19 HIS 32 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.67 1jxsA19 ILE 33 H 0.22 0.20 -0.17 -0.55 8.25 7.95 1jxsA19 ILE 33 HA 0.16 0.13 0.63 -0.75 4.18 4.34 1jxsA19 ILE 33 HB -0.10 0.09 0.22 -0.04 1.89 2.06 1jxsA19 ILE 33 HG12 -0.01 -0.00 0.00 -0.04 1.49 1.44 1jxsA19 ILE 33 HG13 -0.64 -0.08 0.01 -0.04 1.21 0.46 1jxsA19 ILE 33 HG23 -0.80 -0.01 -0.13 -0.04 0.93 -0.04 1jxsA19 ILE 33 HD13 -0.12 -0.00 -0.01 -0.04 0.88 0.71 1jxsA19 THR 34 H 0.16 0.27 -0.01 -0.55 8.28 8.14 1jxsA19 THR 34 HA 0.11 -0.12 0.16 -0.75 4.39 3.79 1jxsA19 THR 34 HB 0.12 -0.00 -0.01 -0.04 4.32 4.39 1jxsA19 THR 34 HG23 0.26 0.09 0.06 -0.04 1.22 1.59 1jxsA19 LYS 35 H 0.06 -0.09 -1.14 -0.55 8.42 6.69 1jxsA19 LYS 35 HA 0.01 0.07 0.50 -0.75 4.32 4.16 1jxsA19 LYS 35 HB2 -0.01 0.07 -0.07 -0.04 1.87 1.82 1jxsA19 LYS 35 HB3 -0.08 0.04 -0.11 -0.04 1.79 1.60 1jxsA19 LYS 35 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.34 1jxsA19 LYS 35 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1jxsA19 LYS 35 HD2 0.03 -0.03 -0.10 -0.04 1.69 1.54 1jxsA19 LYS 35 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1jxsA19 LYS 35 HE2 0.02 0.12 -0.04 -0.04 2.99 3.05 1jxsA19 LYS 35 HE3 0.03 -0.06 -0.06 -0.04 2.99 2.86 1jxsA19 ASN 36 H 0.00 0.11 -0.15 -0.55 8.53 7.95 1jxsA19 ASN 36 HA -0.09 0.04 0.58 -0.75 4.76 4.54 1jxsA19 ASN 36 HB2 0.05 0.06 0.32 -0.04 2.88 3.27 1jxsA19 ASN 36 HB3 -0.14 -0.06 0.04 -0.04 2.79 2.58 1jxsA19 ASN 36 HD21 -0.32 0.26 0.11 -0.04 7.03 7.05 1jxsA19 ASN 36 HD22 -0.30 -0.06 0.00 -0.04 7.74 7.34 1jxsA19 TYR 37 H 0.14 0.09 0.10 -0.55 8.29 8.08 1jxsA19 TYR 37 HA -0.11 0.07 0.33 -0.75 4.56 4.09 1jxsA19 TYR 37 HB2 -0.03 -0.04 -0.06 -0.04 3.06 2.90 1jxsA19 TYR 37 HB3 -0.23 -0.19 -0.05 -0.04 2.98 2.47 1jxsA19 TYR 37 HD2 -0.13 -0.04 0.02 -0.04 7.15 6.96 1jxsA19 TYR 37 HE2 0.01 0.04 -0.06 -0.04 6.85 6.80 1jxsA19 PRO 38 HA -0.03 0.22 0.47 -0.51 4.44 4.59 1jxsA19 PRO 38 HB2 -0.10 -0.01 0.00 -0.04 2.28 2.13 1jxsA19 PRO 38 HB3 -0.08 0.09 0.11 -0.04 2.02 2.10 1jxsA19 PRO 38 HG2 -1.45 -0.14 0.13 -0.04 2.03 0.53 1jxsA19 PRO 38 HG3 -0.30 0.17 0.11 -0.04 2.03 1.97 1jxsA19 PRO 38 HD2 -0.07 -0.03 0.15 -0.04 3.68 3.70 1jxsA19 PRO 38 HD3 -0.14 0.24 0.17 -0.04 3.65 3.88 1jxsA19 TYR 39 H -0.77 0.10 -0.09 -0.55 8.29 6.99 1jxsA19 TYR 39 HA 0.05 0.24 0.64 -0.75 4.56 4.73 1jxsA19 TYR 39 HB2 0.00 -0.22 0.22 -0.04 3.06 3.03 1jxsA19 TYR 39 HB3 0.01 0.18 -0.00 -0.04 2.98 3.13 1jxsA19 TYR 39 HD2 -0.05 0.01 -0.04 -0.04 7.15 7.03 1jxsA19 TYR 39 HE2 -0.05 0.05 0.03 -0.04 6.85 6.84 1jxsA19 TYR 40 H 0.06 0.35 -0.23 -0.55 8.29 7.92 1jxsA19 TYR 40 HA -0.29 0.12 0.59 -0.75 4.56 4.22 1jxsA19 TYR 40 HB2 -0.44 0.04 -0.05 -0.04 3.06 2.58 1jxsA19 TYR 40 HB3 -0.78 -0.01 0.12 -0.04 2.98 2.28 1jxsA19 TYR 40 HD2 -1.44 0.05 -0.02 -0.04 7.15 5.70 1jxsA19 TYR 40 HE2 -0.82 0.01 -0.05 -0.04 6.85 5.96 1jxsA19 ARG 41 H 0.23 0.20 -0.71 -0.55 8.46 7.62 1jxsA19 ARG 41 HA 0.56 0.19 0.54 -0.75 4.34 4.88 1jxsA19 ARG 41 HB2 0.35 0.11 -0.19 -0.04 1.90 2.13 1jxsA19 ARG 41 HB3 0.20 -0.08 -0.06 -0.04 1.80 1.82 1jxsA19 ARG 41 HG2 0.13 -0.03 -0.09 -0.04 1.67 1.64 1jxsA19 ARG 41 HG3 0.12 0.02 -0.06 -0.04 1.67 1.72 1jxsA19 ARG 41 HD2 0.11 -0.06 -0.12 -0.04 3.22 3.12 1jxsA19 ARG 41 HD3 0.09 0.02 -0.65 -0.04 3.22 2.64 1jxsA19 THR 42 H 0.16 0.12 0.02 -0.55 8.28 8.04 1jxsA19 THR 42 HA 0.07 0.09 0.33 -0.75 4.39 4.13 1jxsA19 THR 42 HB 0.02 0.06 -0.03 -0.04 4.32 4.32 1jxsA19 THR 42 HG23 0.04 0.02 0.03 -0.04 1.22 1.27 1jxsA19 ALA 43 H 0.14 0.01 -0.23 -0.55 8.40 7.77 1jxsA19 ALA 43 HA 0.02 0.10 0.47 -0.75 4.34 4.17 1jxsA19 ALA 43 HB3 0.07 0.05 0.11 -0.04 1.41 1.60 1jxsA19 ASP 44 H 0.17 0.09 -0.12 -0.55 8.40 7.99 1jxsA19 ASP 44 HA 0.12 0.22 0.91 -0.75 4.63 5.12 1jxsA19 ASP 44 HB2 0.11 0.10 -0.08 -0.04 2.71 2.79 1jxsA19 ASP 44 HB3 0.38 -0.09 0.07 -0.04 2.70 3.02 1jxsA19 LYS 45 H 0.08 0.25 0.06 -0.55 8.42 8.26 1jxsA19 LYS 45 HA 0.01 0.21 0.76 -0.75 4.32 4.55 1jxsA19 LYS 45 HB2 0.02 0.18 0.02 -0.04 1.87 2.04 1jxsA19 LYS 45 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.75 1jxsA19 LYS 45 HG2 -0.29 -0.10 0.23 -0.04 1.46 1.27 1jxsA19 LYS 45 HG3 -0.09 0.04 0.05 -0.04 1.46 1.42 1jxsA19 LYS 45 HD2 -0.07 0.04 0.02 -0.04 1.69 1.65 1jxsA19 LYS 45 HD3 -0.14 -0.05 0.06 -0.04 1.68 1.51 1jxsA19 LYS 45 HE2 -0.18 -0.04 0.03 -0.04 2.99 2.77 1jxsA19 LYS 45 HE3 -0.08 0.04 0.01 -0.04 2.99 2.91 1jxsA19 GLY 46 H 0.10 0.07 -0.36 -0.55 8.43 7.70 1jxsA19 GLY 46 HA2 -0.14 0.19 0.71 -0.51 4.01 4.25 1jxsA19 GLY 46 HA3 -0.00 0.10 0.27 -0.51 4.01 3.86 1jxsA19 TRP 47 H 0.35 0.18 -0.06 -0.55 7.97 7.88 1jxsA19 TRP 47 HA 0.14 -0.00 0.30 -0.75 4.62 4.30 1jxsA19 TRP 47 HB2 -0.17 -0.07 0.05 -0.04 3.23 2.99 1jxsA19 TRP 47 HB3 0.19 0.06 0.08 -0.04 3.23 3.52 1jxsA19 TRP 47 HD1 0.19 -0.06 -0.05 -0.04 7.22 7.25 1jxsA19 TRP 47 HE1 0.13 0.16 0.01 -0.04 10.20 10.45 1jxsA19 TRP 47 HE3 -0.33 -0.14 -0.29 -0.04 7.59 6.80 1jxsA19 TRP 47 HZ2 -0.07 0.08 0.16 -0.04 7.44 7.57 1jxsA19 TRP 47 HZ3 -0.07 0.04 -0.27 -0.04 7.13 6.79 1jxsA19 TRP 47 HH2 -0.05 0.05 0.17 -0.04 7.19 7.33 1jxsA19 GLN 48 H -1.33 0.08 -1.05 -0.55 8.47 5.62 1jxsA19 GLN 48 HA -1.02 0.04 0.34 -0.75 4.36 2.97 1jxsA19 GLN 48 HB2 -0.85 0.02 0.10 -0.04 2.15 1.39 1jxsA19 GLN 48 HB3 -2.08 -0.01 0.01 -0.04 2.02 -0.10 1jxsA19 GLN 48 HG2 -3.55 -0.03 -0.05 -0.04 2.40 -1.27 1jxsA19 GLN 48 HG3 -1.31 0.09 -0.09 -0.04 2.39 1.04 1jxsA19 GLN 48 HE21 -1.86 -0.06 0.02 -0.04 6.97 5.03 1jxsA19 GLN 48 HE22 -0.66 0.03 0.03 -0.04 7.69 7.05 1jxsA19 ASN 49 H -0.33 0.29 0.06 -0.55 8.53 8.00 1jxsA19 ASN 49 HA -0.03 0.01 0.40 -0.75 4.76 4.40 1jxsA19 ASN 49 HB2 -0.12 0.05 0.12 -0.04 2.88 2.89 1jxsA19 ASN 49 HB3 -0.06 -0.00 0.04 -0.04 2.79 2.73 1jxsA19 ASN 49 HD21 -0.11 0.00 0.08 -0.04 7.03 6.96 1jxsA19 ASN 49 HD22 -0.10 0.02 0.05 -0.04 7.74 7.67 1jxsA19 SER 50 H -0.07 0.41 -0.52 -0.55 8.46 7.73 1jxsA19 SER 50 HA -0.11 0.05 0.36 -0.75 4.49 4.03 1jxsA19 SER 50 HB2 0.04 -0.01 -0.05 -0.04 3.95 3.89 1jxsA19 SER 50 HB3 0.31 0.10 0.11 -0.04 3.93 4.41 1jxsA19 ILE 51 H 0.05 0.57 -0.25 -0.55 8.25 8.07 1jxsA19 ILE 51 HA 0.03 -0.01 0.54 -0.75 4.18 3.99 1jxsA19 ILE 51 HB 0.11 0.25 0.25 -0.04 1.89 2.46 1jxsA19 ILE 51 HG12 -0.05 -0.06 -0.03 -0.04 1.49 1.31 1jxsA19 ILE 51 HG13 -0.06 0.13 0.14 -0.04 1.21 1.38 1jxsA19 ILE 51 HG23 -0.27 -0.04 -0.11 -0.04 0.93 0.47 1jxsA19 ILE 51 HD13 0.16 0.03 -0.19 -0.04 0.88 0.83 1jxsA19 ARG 52 H -0.10 0.36 -0.03 -0.55 8.46 8.14 1jxsA19 ARG 52 HA -0.61 -0.00 0.32 -0.75 4.34 3.30 1jxsA19 ARG 52 HB2 -0.14 -0.02 0.12 -0.04 1.90 1.81 1jxsA19 ARG 52 HB3 -0.04 0.17 0.09 -0.04 1.80 1.97 1jxsA19 ARG 52 HG2 -0.25 -0.06 0.10 -0.04 1.67 1.42 1jxsA19 ARG 52 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 1jxsA19 ARG 52 HD2 0.05 0.05 -0.08 -0.04 3.22 3.20 1jxsA19 ARG 52 HD3 -0.00 -0.03 -0.28 -0.04 3.22 2.86 1jxsA19 HIS 53 H 0.04 0.27 -0.93 -0.55 8.41 7.24 1jxsA19 HIS 53 HA -0.08 -0.01 0.47 -0.75 4.63 4.26 1jxsA19 HIS 53 HB2 -0.07 0.19 0.19 -0.04 3.26 3.54 1jxsA19 HIS 53 HB3 -0.06 -0.02 0.03 -0.04 3.20 3.10 1jxsA19 HIS 53 HD2 -0.04 0.01 -0.02 -0.04 6.97 6.87 1jxsA19 HIS 53 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 1jxsA19 ASN 54 H -0.01 0.48 0.06 -0.55 8.53 8.50 1jxsA19 ASN 54 HA 0.02 -0.00 0.52 -0.75 4.76 4.54 1jxsA19 ASN 54 HB2 -0.04 0.16 0.08 -0.04 2.88 3.04 1jxsA19 ASN 54 HB3 0.09 -0.05 0.13 -0.04 2.79 2.91 1jxsA19 ASN 54 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.95 1jxsA19 ASN 54 HD22 0.09 0.03 -0.04 -0.04 7.74 7.77 1jxsA19 LEU 55 H -0.30 0.23 -1.05 -0.55 8.37 6.70 1jxsA19 LEU 55 HA -0.45 0.14 0.74 -0.75 4.35 4.03 1jxsA19 LEU 55 HB2 -1.22 0.16 0.20 -0.04 1.64 0.74 1jxsA19 LEU 55 HB3 -3.77 -0.05 -0.03 -0.04 1.64 -2.26 1jxsA19 LEU 55 HG -1.05 -0.13 -0.20 -0.04 1.64 0.23 1jxsA19 LEU 55 HD13 -1.36 -0.02 -0.04 -0.04 0.93 -0.52 1jxsA19 LEU 55 HD23 -0.57 0.03 -0.34 -0.04 0.89 -0.03 1jxsA19 SER 56 H -0.20 0.25 0.05 -0.55 8.46 8.02 1jxsA19 SER 56 HA 0.51 0.21 0.71 -0.75 4.49 5.17 1jxsA19 SER 56 HB2 0.40 -0.02 0.06 -0.04 3.95 4.35 1jxsA19 SER 56 HB3 0.06 -0.08 0.18 -0.04 3.93 4.05 1jxsA19 LEU 57 H -0.06 0.20 0.19 -0.55 8.37 8.16 1jxsA19 LEU 57 HA -0.02 0.01 0.36 -0.75 4.35 3.95 1jxsA19 LEU 57 HB2 -0.17 -0.04 0.22 -0.04 1.64 1.61 1jxsA19 LEU 57 HB3 -0.06 0.07 0.10 -0.04 1.64 1.72 1jxsA19 LEU 57 HG -0.06 -0.03 0.03 -0.04 1.64 1.54 1jxsA19 LEU 57 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1jxsA19 LEU 57 HD23 -0.04 -0.01 0.09 -0.04 0.89 0.89 1jxsA19 ASN 58 H 0.03 0.06 -0.71 -0.55 8.53 7.37 1jxsA19 ASN 58 HA 0.02 0.06 0.67 -0.75 4.76 4.77 1jxsA19 ASN 58 HB2 0.11 -0.20 0.13 -0.04 2.88 2.88 1jxsA19 ASN 58 HB3 0.36 0.17 0.19 -0.04 2.79 3.48 1jxsA19 ASN 58 HD21 0.45 0.08 0.10 -0.04 7.03 7.61 1jxsA19 ASN 58 HD22 0.38 -0.02 0.04 -0.04 7.74 8.10 1jxsA19 ARG 59 H 0.00 0.26 0.08 -0.55 8.46 8.25 1jxsA19 ARG 59 HA 0.19 0.25 0.48 -0.75 4.34 4.51 1jxsA19 ARG 59 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.90 1jxsA19 ARG 59 HB3 0.03 -0.04 0.14 -0.04 1.80 1.89 1jxsA19 ARG 59 HG2 0.06 -0.05 0.08 -0.04 1.67 1.71 1jxsA19 ARG 59 HG3 0.10 0.30 -0.01 -0.04 1.67 2.01 1jxsA19 ARG 59 HD2 0.02 0.08 0.03 -0.04 3.22 3.31 1jxsA19 ARG 59 HD3 -0.01 -0.06 0.06 -0.04 3.22 3.17 1jxsA19 TYR 60 H 0.06 0.02 -0.82 -0.55 8.29 7.01 1jxsA19 TYR 60 HA -0.22 -0.03 0.31 -0.75 4.56 3.87 1jxsA19 TYR 60 HB2 -0.29 0.09 0.02 -0.04 3.06 2.84 1jxsA19 TYR 60 HB3 -1.49 -0.04 -0.16 -0.04 2.98 1.24 1jxsA19 TYR 60 HD2 -0.09 -0.03 0.07 -0.04 7.15 7.06 1jxsA19 TYR 60 HE2 -0.05 0.03 0.03 -0.04 6.85 6.81 1jxsA19 PHE 61 H 0.35 0.26 -0.44 -0.55 8.34 7.96 1jxsA19 PHE 61 HA 0.14 0.01 0.97 -0.75 4.62 4.98 1jxsA19 PHE 61 HB2 0.32 0.06 0.06 -0.04 3.15 3.54 1jxsA19 PHE 61 HB3 0.22 0.16 -0.02 -0.04 3.06 3.38 1jxsA19 PHE 61 HD2 0.11 0.22 -0.05 -0.04 7.28 7.52 1jxsA19 PHE 61 HE2 0.04 0.03 -0.14 -0.04 7.38 7.27 1jxsA19 PHE 61 HZ -0.11 -0.05 -0.19 -0.04 7.32 6.92 1jxsA19 ILE 62 H 0.22 0.27 -0.13 -0.55 8.25 8.07 1jxsA19 ILE 62 HA 0.10 0.16 0.55 -0.75 4.18 4.23 1jxsA19 ILE 62 HB 0.08 -0.03 0.16 -0.04 1.89 2.07 1jxsA19 ILE 62 HG12 0.08 -0.03 -0.27 -0.04 1.49 1.22 1jxsA19 ILE 62 HG13 0.14 -0.11 -0.47 -0.04 1.21 0.72 1jxsA19 ILE 62 HG23 0.03 0.01 -0.03 -0.04 0.93 0.91 1jxsA19 ILE 62 HD13 0.05 0.08 -0.05 -0.04 0.88 0.92 1jxsA19 LYS 63 H 0.14 0.47 0.21 -0.55 8.42 8.68 1jxsA19 LYS 63 HA -0.43 0.15 0.62 -0.75 4.32 3.90 1jxsA19 LYS 63 HB2 -1.41 -0.10 -0.04 -0.04 1.87 0.28 1jxsA19 LYS 63 HB3 0.32 0.19 0.08 -0.04 1.79 2.33 1jxsA19 LYS 63 HG2 0.19 0.06 0.10 -0.04 1.46 1.77 1jxsA19 LYS 63 HG3 -0.00 -0.03 0.26 -0.04 1.46 1.65 1jxsA19 LYS 63 HD2 -0.23 0.01 -0.55 -0.04 1.69 0.89 1jxsA19 LYS 63 HD3 -0.21 -0.06 -0.15 -0.04 1.68 1.22 1jxsA19 LYS 63 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.90 1jxsA19 LYS 63 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 1jxsA19 VAL 64 H -0.33 0.23 0.35 -0.55 8.24 7.95 1jxsA19 VAL 64 HA -0.11 0.17 0.88 -0.75 4.13 4.31 1jxsA19 VAL 64 HB -0.08 0.13 0.02 -0.04 2.12 2.15 1jxsA19 VAL 64 HG13 -0.05 0.01 -0.03 -0.04 0.97 0.85 1jxsA19 VAL 64 HG23 -0.08 -0.03 0.23 -0.04 0.95 1.03 1jxsA19 PRO 65 HA -0.11 0.04 0.43 -0.51 4.44 4.28 1jxsA19 PRO 65 HB2 -0.04 -0.08 0.18 -0.04 2.28 2.29 1jxsA19 PRO 65 HB3 -0.06 0.00 0.10 -0.04 2.02 2.03 1jxsA19 PRO 65 HG2 -0.04 0.09 0.04 -0.04 2.03 2.08 1jxsA19 PRO 65 HG3 -0.04 0.02 0.08 -0.04 2.03 2.04 1jxsA19 PRO 65 HD2 -0.07 0.10 0.18 -0.04 3.68 3.85 1jxsA19 PRO 65 HD3 -0.08 0.26 0.27 -0.04 3.65 4.06 1jxsA19 ARG 66 H -0.04 0.02 0.10 -0.55 8.46 7.99 1jxsA19 ARG 66 HA -0.04 0.10 0.29 -0.75 4.34 3.94 1jxsA19 ARG 66 HB2 -0.02 -0.09 0.04 -0.04 1.90 1.79 1jxsA19 ARG 66 HB3 -0.02 0.02 0.09 -0.04 1.80 1.84 1jxsA19 ARG 66 HG2 -0.03 -0.05 0.07 -0.04 1.67 1.63 1jxsA19 ARG 66 HG3 -0.02 -0.01 -0.17 -0.04 1.67 1.42 1jxsA19 ARG 66 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1jxsA19 ARG 66 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 1jxsA19 SER 67 H -0.02 0.05 -0.09 -0.55 8.46 7.85 1jxsA19 SER 67 HA -0.02 -0.05 0.34 -0.75 4.49 4.00 1jxsA19 SER 67 HB2 -0.04 0.19 -0.58 -0.04 3.95 3.48 1jxsA19 SER 67 HB3 -0.03 -0.03 -0.00 -0.04 3.93 3.82 1jxsA19 GLN 68 H -0.02 0.13 0.10 -0.55 8.47 8.14 1jxsA19 GLN 68 HA -0.01 -0.00 0.38 -0.75 4.36 3.98 1jxsA19 GLN 68 HB2 -0.02 -0.02 -0.23 -0.04 2.15 1.84 1jxsA19 GLN 68 HB3 -0.02 0.17 0.30 -0.04 2.02 2.42 1jxsA19 GLN 68 HG2 -0.02 0.05 0.05 -0.04 2.40 2.44 1jxsA19 GLN 68 HG3 -0.01 -0.06 0.11 -0.04 2.39 2.38 1jxsA19 GLN 68 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1jxsA19 GLN 68 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1jxsA19 GLU 69 H -0.01 0.07 -0.08 -0.55 8.60 8.04 1jxsA19 GLU 69 HA -0.01 0.13 0.54 -0.75 4.29 4.20 1jxsA19 GLU 69 HB2 -0.01 0.01 0.00 -0.04 2.09 2.05 1jxsA19 GLU 69 HB3 -0.01 0.10 0.12 -0.04 1.99 2.16 1jxsA19 GLU 69 HG2 -0.02 0.16 -0.21 -0.04 2.34 2.23 1jxsA19 GLU 69 HG3 -0.02 -0.22 -0.11 -0.04 2.34 1.95 1jxsA19 GLU 70 H -0.01 -0.05 -0.70 -0.55 8.60 7.30 1jxsA19 GLU 70 HA -0.00 0.04 0.34 -0.75 4.29 3.92 1jxsA19 GLU 70 HB2 -0.01 -0.09 0.05 -0.04 2.09 2.00 1jxsA19 GLU 70 HB3 -0.01 0.06 -0.08 -0.04 1.99 1.93 1jxsA19 GLU 70 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 1jxsA19 GLU 70 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1jxsA19 PRO 71 HA -0.00 0.09 0.46 -0.51 4.44 4.48 1jxsA19 PRO 71 HB2 -0.01 0.07 0.03 -0.04 2.28 2.33 1jxsA19 PRO 71 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1jxsA19 PRO 71 HG2 -0.01 0.03 0.06 -0.04 2.03 2.06 1jxsA19 PRO 71 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1jxsA19 PRO 71 HD2 -0.01 0.18 -0.23 -0.04 3.68 3.59 1jxsA19 PRO 71 HD3 -0.01 0.01 0.05 -0.04 3.65 3.66 1jxsA19 GLY 72 H -0.01 0.11 -0.12 -0.55 8.43 7.87 1jxsA19 GLY 72 HA2 0.00 0.10 0.34 -0.51 4.01 3.94 1jxsA19 GLY 72 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 1jxsA19 LYS 73 H -0.00 0.20 0.13 -0.55 8.42 8.19 1jxsA19 LYS 73 HA 0.00 0.19 0.85 -0.75 4.32 4.61 1jxsA19 LYS 73 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.72 1jxsA19 LYS 73 HB3 -0.02 0.01 -0.08 -0.04 1.79 1.67 1jxsA19 LYS 73 HG2 -0.03 0.11 0.02 -0.04 1.46 1.52 1jxsA19 LYS 73 HG3 -0.01 -0.12 0.14 -0.04 1.46 1.43 1jxsA19 LYS 73 HD2 -0.03 0.05 0.00 -0.04 1.69 1.67 1jxsA19 LYS 73 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 1jxsA19 LYS 73 HE2 -0.01 0.16 -0.06 -0.04 2.99 3.04 1jxsA19 LYS 73 HE3 -0.02 -0.06 -0.08 -0.04 2.99 2.80 1jxsA19 GLY 74 H 0.01 0.19 0.03 -0.55 8.43 8.11 1jxsA19 GLY 74 HA2 -0.01 0.10 0.55 -0.51 4.01 4.14 1jxsA19 GLY 74 HA3 0.01 -0.04 0.34 -0.51 4.01 3.81 1jxsA19 SER 75 H -0.01 0.06 0.15 -0.55 8.46 8.11 1jxsA19 SER 75 HA -0.17 0.45 0.84 -0.75 4.49 4.86 1jxsA19 SER 75 HB2 -0.44 -0.02 -0.01 -0.04 3.95 3.44 1jxsA19 SER 75 HB3 -0.17 0.07 0.05 -0.04 3.93 3.83 1jxsA19 PHE 76 H -0.35 0.32 0.24 -0.55 8.34 8.00 1jxsA19 PHE 76 HA -0.12 -0.05 0.77 -0.75 4.62 4.46 1jxsA19 PHE 76 HB2 -0.10 0.02 -0.28 -0.04 3.15 2.75 1jxsA19 PHE 76 HB3 -0.12 0.04 0.04 -0.04 3.06 2.98 1jxsA19 PHE 76 HD2 -0.00 0.00 -0.30 -0.04 7.28 6.94 1jxsA19 PHE 76 HE2 0.04 -0.12 -0.15 -0.04 7.38 7.11 1jxsA19 PHE 76 HZ 0.04 0.23 -0.92 -0.04 7.32 6.64 1jxsA19 TRP 77 H -0.30 0.18 0.16 -0.55 7.97 7.47 1jxsA19 TRP 77 HA 0.07 0.18 0.71 -0.75 4.62 4.83 1jxsA19 TRP 77 HB2 -0.25 0.03 0.10 -0.04 3.23 3.07 1jxsA19 TRP 77 HB3 -0.08 0.08 -0.01 -0.04 3.23 3.18 1jxsA19 TRP 77 HD1 -0.30 -0.09 -0.24 -0.04 7.22 6.54 1jxsA19 TRP 77 HE1 -0.14 -0.08 -0.06 -0.04 10.20 9.88 1jxsA19 TRP 77 HE3 0.04 0.18 -0.04 -0.04 7.59 7.74 1jxsA19 TRP 77 HZ2 -0.05 -0.04 -0.06 -0.04 7.44 7.25 1jxsA19 TRP 77 HZ3 0.02 0.20 -0.51 -0.04 7.13 6.80 1jxsA19 TRP 77 HH2 -0.02 -0.03 -0.12 -0.04 7.19 6.98 1jxsA19 ARG 78 H 0.29 0.35 0.01 -0.55 8.46 8.56 1jxsA19 ARG 78 HA 0.31 0.08 0.95 -0.75 4.34 4.93 1jxsA19 ARG 78 HB2 0.20 0.10 0.32 -0.04 1.90 2.48 1jxsA19 ARG 78 HB3 0.40 -0.07 0.08 -0.04 1.80 2.17 1jxsA19 ARG 78 HG2 0.20 -0.13 0.13 -0.04 1.67 1.82 1jxsA19 ARG 78 HG3 0.12 0.03 0.01 -0.04 1.67 1.78 1jxsA19 ARG 78 HD2 0.32 -0.12 -0.08 -0.04 3.22 3.30 1jxsA19 ARG 78 HD3 0.13 0.38 0.14 -0.04 3.22 3.82 1jxsA19 ILE 79 H 0.18 0.47 0.32 -0.55 8.25 8.67 1jxsA19 ILE 79 HA 0.09 0.15 1.04 -0.75 4.18 4.71 1jxsA19 ILE 79 HB 0.13 0.05 0.14 -0.04 1.89 2.17 1jxsA19 ILE 79 HG12 0.01 -0.05 0.09 -0.04 1.49 1.50 1jxsA19 ILE 79 HG13 -0.10 -0.15 0.20 -0.04 1.21 1.12 1jxsA19 ILE 79 HG23 0.04 0.05 0.02 -0.04 0.93 0.99 1jxsA19 ILE 79 HD13 0.03 0.03 -0.09 -0.04 0.88 0.80 1jxsA19 ASP 80 H -0.03 0.38 0.36 -0.55 8.40 8.56 1jxsA19 ASP 80 HA 0.03 0.20 0.61 -0.75 4.63 4.71 1jxsA19 ASP 80 HB2 -0.00 0.21 0.17 -0.04 2.71 3.05 1jxsA19 ASP 80 HB3 0.01 -0.16 0.07 -0.04 2.70 2.58 1jxsA19 PRO 81 HA 0.01 0.13 0.48 -0.51 4.44 4.55 1jxsA19 PRO 81 HB2 0.01 0.04 0.10 -0.04 2.28 2.38 1jxsA19 PRO 81 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 1jxsA19 PRO 81 HG2 0.01 0.05 0.03 -0.04 2.03 2.07 1jxsA19 PRO 81 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1jxsA19 PRO 81 HD2 0.01 0.11 0.21 -0.04 3.68 3.96 1jxsA19 PRO 81 HD3 0.02 0.21 0.25 -0.04 3.65 4.09 1jxsA19 ALA 82 H 0.00 0.04 -0.57 -0.55 8.40 7.33 1jxsA19 ALA 82 HA 0.00 0.19 0.69 -0.75 4.34 4.47 1jxsA19 ALA 82 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 1jxsA19 SER 83 H -0.01 0.20 -0.15 -0.55 8.46 7.95 1jxsA19 SER 83 HA 0.16 0.22 0.91 -0.75 4.49 5.03 1jxsA19 SER 83 HB2 -0.03 -0.16 0.25 -0.04 3.95 3.98 1jxsA19 SER 83 HB3 -0.08 0.00 0.14 -0.04 3.93 3.95 1jxsA19 GLU 84 H -0.09 0.32 0.20 -0.55 8.60 8.48 1jxsA19 GLU 84 HA -0.20 0.05 0.39 -0.75 4.29 3.78 1jxsA19 GLU 84 HB2 -0.03 0.12 0.18 -0.04 2.09 2.31 1jxsA19 GLU 84 HB3 -0.04 -0.10 0.19 -0.04 1.99 2.00 1jxsA19 GLU 84 HG2 -0.06 -0.06 -0.11 -0.04 2.34 2.07 1jxsA19 GLU 84 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 1jxsA19 SER 85 H -0.05 0.18 -0.03 -0.55 8.46 8.00 1jxsA19 SER 85 HA -0.06 0.04 0.30 -0.75 4.49 4.01 1jxsA19 SER 85 HB2 -0.03 0.06 -0.16 -0.04 3.95 3.78 1jxsA19 SER 85 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 1jxsA19 LYS 86 H -0.12 0.11 -1.04 -0.55 8.42 6.81 1jxsA19 LYS 86 HA -0.06 0.05 0.55 -0.75 4.32 4.11 1jxsA19 LYS 86 HB2 0.04 0.13 0.15 -0.04 1.87 2.15 1jxsA19 LYS 86 HB3 0.18 -0.06 0.00 -0.04 1.79 1.88 1jxsA19 LYS 86 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 1jxsA19 LYS 86 HG3 0.06 0.04 -0.07 -0.04 1.46 1.45 1jxsA19 LYS 86 HD2 0.11 -0.03 0.01 -0.04 1.69 1.74 1jxsA19 LYS 86 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1jxsA19 LYS 86 HE2 0.22 0.10 0.06 -0.04 2.99 3.32 1jxsA19 LYS 86 HE3 0.30 -0.04 0.00 -0.04 2.99 3.21 1jxsA19 LEU 87 H -0.60 0.65 0.26 -0.55 8.37 8.13 1jxsA19 LEU 87 HA -0.56 0.03 0.52 -0.75 4.35 3.59 1jxsA19 LEU 87 HB2 -0.28 -0.06 -0.07 -0.04 1.64 1.19 1jxsA19 LEU 87 HB3 -1.03 0.01 0.06 -0.04 1.64 0.63 1jxsA19 LEU 87 HG -0.45 0.28 0.29 -0.04 1.64 1.72 1jxsA19 LEU 87 HD13 -0.27 -0.02 -0.09 -0.04 0.93 0.51 1jxsA19 LEU 87 HD23 -1.14 -0.06 -0.28 -0.04 0.89 -0.64 1jxsA19 ILE 88 H -0.33 0.57 -0.17 -0.55 8.25 7.76 1jxsA19 ILE 88 HA -0.84 -0.05 0.26 -0.75 4.18 2.80 1jxsA19 ILE 88 HB -0.45 -0.01 0.01 -0.04 1.89 1.40 1jxsA19 ILE 88 HG12 -0.34 -0.03 -0.30 -0.04 1.49 0.78 1jxsA19 ILE 88 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.08 1jxsA19 ILE 88 HG23 -0.15 0.01 -0.18 -0.04 0.93 0.56 1jxsA19 ILE 88 HD13 -0.13 -0.07 -0.18 -0.04 0.88 0.45 1jxsA19 GLU 89 H -0.26 0.28 -0.98 -0.55 8.60 7.09 1jxsA19 GLU 89 HA -0.09 0.10 0.62 -0.75 4.29 4.16 1jxsA19 GLU 89 HB2 -0.06 0.04 0.07 -0.04 2.09 2.10 1jxsA19 GLU 89 HB3 -0.06 0.12 0.09 -0.04 1.99 2.11 1jxsA19 GLU 89 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.26 1jxsA19 GLU 89 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1jxsA19 GLN 90 H -0.16 0.27 0.06 -0.55 8.47 8.10 1jxsA19 GLN 90 HA 0.02 0.09 0.48 -0.75 4.36 4.20 1jxsA19 GLN 90 HB2 0.03 0.01 0.10 -0.04 2.15 2.25 1jxsA19 GLN 90 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 1jxsA19 GLN 90 HG2 0.11 -0.05 -0.02 -0.04 2.40 2.41 1jxsA19 GLN 90 HG3 0.07 -0.05 0.03 -0.04 2.39 2.40 1jxsA19 GLN 90 HE21 0.09 0.00 -0.02 -0.04 6.97 7.00 1jxsA19 GLN 90 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 1jxsA19 ALA 91 H -0.20 0.32 -0.50 -0.55 8.40 7.47 1jxsA19 ALA 91 HA -0.01 0.03 0.70 -0.75 4.34 4.31 1jxsA19 ALA 91 HB3 -0.16 0.00 0.04 -0.04 1.41 1.26 1jxsA19 PHE 92 H -0.35 0.26 0.04 -0.55 8.34 7.74 1jxsA19 PHE 92 HA 0.13 -0.00 0.37 -0.75 4.62 4.36 1jxsA19 PHE 92 HB2 0.04 0.04 0.12 -0.04 3.15 3.30 1jxsA19 PHE 92 HB3 0.03 -0.05 0.10 -0.04 3.06 3.11 1jxsA19 PHE 92 HD2 0.05 -0.03 0.02 -0.04 7.28 7.28 1jxsA19 PHE 92 HE2 0.02 -0.06 -0.03 -0.04 7.38 7.27 1jxsA19 PHE 92 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 1jxsA19 ARG 93 H 0.16 -0.04 -1.05 -0.55 8.46 6.98 1jxsA19 ARG 93 HA 0.10 0.01 0.35 -0.75 4.34 4.04 1jxsA19 ARG 93 HB2 0.09 0.36 0.05 -0.04 1.90 2.35 1jxsA19 ARG 93 HB3 0.11 -0.05 0.02 -0.04 1.80 1.84 1jxsA19 ARG 93 HG2 0.06 -0.02 0.03 -0.04 1.67 1.71 1jxsA19 ARG 93 HG3 0.06 -0.02 0.08 -0.04 1.67 1.75 1jxsA19 ARG 93 HD2 0.09 -0.02 -0.06 -0.04 3.22 3.19 1jxsA19 ARG 93 HD3 0.06 0.07 0.03 -0.04 3.22 3.34 1jxsA19 LYS 94 H 0.10 0.15 0.01 -0.55 8.42 8.14 1jxsA19 LYS 94 HA 0.20 0.18 0.83 -0.75 4.32 4.78 1jxsA19 LYS 94 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 1jxsA19 LYS 94 HB3 0.05 -0.05 0.23 -0.04 1.79 1.97 1jxsA19 LYS 94 HG2 -0.08 -0.06 0.04 -0.04 1.46 1.33 1jxsA19 LYS 94 HG3 -0.33 0.13 0.12 -0.04 1.46 1.34 1jxsA19 LYS 94 HD2 -0.06 -0.07 -0.04 -0.04 1.69 1.48 1jxsA19 LYS 94 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.44 1jxsA19 LYS 94 HE2 -0.10 0.07 -0.45 -0.04 2.99 2.47 1jxsA19 LYS 94 HE3 -0.11 -0.09 -0.03 -0.04 2.99 2.72 1jxsA19 ARG 95 H 0.29 0.21 -0.07 -0.55 8.46 8.33 1jxsA19 ARG 95 HA 0.14 -0.04 0.31 -0.75 4.34 4.00 1jxsA19 ARG 95 HB2 0.20 0.04 -0.44 -0.04 1.90 1.67 1jxsA19 ARG 95 HB3 0.14 0.07 -0.04 -0.04 1.80 1.93 1jxsA19 ARG 95 HG2 0.19 -0.03 0.06 -0.04 1.67 1.86 1jxsA19 ARG 95 HG3 0.26 -0.10 -0.08 -0.04 1.67 1.70 1jxsA19 ARG 95 HD2 0.19 0.02 -0.06 -0.04 3.22 3.33 1jxsA19 ARG 95 HD3 0.13 0.04 -0.01 -0.04 3.22 3.33 1jxsA19 ARG 96 H 0.10 0.04 0.07 -0.55 8.46 8.11 1jxsA19 ARG 96 HA 0.07 0.29 0.92 -0.75 4.34 4.87 1jxsA19 ARG 96 HB2 0.07 -0.10 0.09 -0.04 1.90 1.92 1jxsA19 ARG 96 HB3 0.05 -0.02 0.06 -0.04 1.80 1.85 1jxsA19 ARG 96 HG2 0.05 0.07 -0.01 -0.04 1.67 1.74 1jxsA19 ARG 96 HG3 0.06 0.03 -0.11 -0.04 1.67 1.62 1jxsA19 ARG 96 HD2 0.05 0.00 -0.04 -0.04 3.22 3.20 1jxsA19 ARG 96 HD3 0.05 -0.06 -0.02 -0.04 3.22 3.16 1jxsA19 PRO 97 HA 0.05 0.00 0.50 -0.51 4.44 4.47 1jxsA19 PRO 97 HB2 0.03 -0.02 -0.00 -0.04 2.28 2.25 1jxsA19 PRO 97 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1jxsA19 PRO 97 HG2 0.04 -0.01 0.12 -0.04 2.03 2.14 1jxsA19 PRO 97 HG3 0.04 0.11 0.08 -0.04 2.03 2.22 1jxsA19 PRO 97 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 1jxsA19 PRO 97 HD3 0.07 0.54 -0.08 -0.04 3.65 4.14 1jxsA19 ARG 98 H 0.03 0.13 0.11 -0.55 8.46 8.18 1jxsA19 ARG 98 HA 0.02 0.23 0.58 -0.75 4.34 4.42 1jxsA19 ARG 98 HB2 0.02 0.03 0.07 -0.04 1.90 1.98 1jxsA19 ARG 98 HB3 0.02 -0.01 0.09 -0.04 1.80 1.85 1jxsA19 ARG 98 HG2 0.02 -0.02 0.03 -0.04 1.67 1.65 1jxsA19 ARG 98 HG3 0.02 0.06 0.00 -0.04 1.67 1.71 1jxsA19 ARG 98 HD2 0.02 0.01 -0.04 -0.04 3.22 3.18 1jxsA19 ARG 98 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19