============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 -0.256 -10.955 4.766 -99.200 -91.000 HIS 8 0.900 -6.243 -0.771 -5.370 -99.200 -91.000 PHE 9 1.000 -1.174 1.916 0.433 -99.200 -91.000 TYR 15 0.840 -0.677 12.369 -0.934 -99.200 -91.000 PHE 25 1.000 3.808 -1.506 1.222 -99.200 -91.000 PHE 34 1.000 8.116 -4.325 -12.176 -99.200 -91.000 HIS 36 0.900 -2.932 -1.811 -16.042 -99.200 -91.000 HIS 38 0.900 7.587 0.611 -8.247 -99.200 -91.000 PHE 40 1.000 6.031 -8.895 -5.037 -99.200 -91.000 TYR 53 0.840 13.856 0.881 -9.554 -99.200 -91.000 TYR 58 0.840 5.156 2.618 0.233 -99.200 -91.000 TYR 60 0.840 4.916 -2.259 10.460 -99.200 -91.000 TYR 66 0.840 -5.713 -4.514 7.719 -99.200 -91.000 TYR 76 0.840 -8.678 4.630 -6.637 -99.200 -91.000 HIS 82 0.900 -19.010 12.467 -10.473 -99.200 -91.000 HIS 83 0.900 -20.213 7.265 -12.270 -99.200 -91.000 HIS 84 0.900 -26.278 12.012 -16.042 -99.200 -91.000 HIS 85 0.900 -27.928 4.472 -19.753 -99.200 -91.000 HIS 86 0.900 -32.295 7.972 -20.083 -99.200 -91.000 HIS 87 0.900 -33.787 9.731 -13.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A14 MET 1 HA -0.04 0.03 0.20 -0.75 4.52 3.96 2jz8A14 MET 1 HB2 -0.05 -0.16 0.14 -0.04 2.15 2.04 2jz8A14 MET 1 HB3 -0.04 0.05 0.02 -0.04 2.03 2.02 2jz8A14 MET 1 HG2 -0.02 0.03 0.03 -0.04 2.63 2.62 2jz8A14 MET 1 HG3 -0.03 -0.00 0.04 -0.04 2.56 2.53 2jz8A14 MET 1 HE3 -0.02 0.01 0.01 -0.04 2.10 2.05 2jz8A14 ALA 2 H -0.07 0.12 0.05 -0.55 8.40 7.95 2jz8A14 ALA 2 HA -0.11 0.21 0.70 -0.75 4.34 4.39 2jz8A14 ALA 2 HB3 -0.08 -0.01 0.12 -0.04 1.41 1.39 2jz8A14 ASP 3 H -0.14 0.22 -0.64 -0.55 8.40 7.29 2jz8A14 ASP 3 HA -0.52 0.23 0.85 -0.75 4.63 4.43 2jz8A14 ASP 3 HB2 -0.11 -0.17 0.15 -0.04 2.71 2.54 2jz8A14 ASP 3 HB3 -0.13 0.04 -0.06 -0.04 2.70 2.51 2jz8A14 TYR 4 H -0.09 0.09 0.10 -0.55 8.29 7.83 2jz8A14 TYR 4 HA -0.03 0.23 0.66 -0.75 4.56 4.67 2jz8A14 TYR 4 HB2 0.07 0.04 -0.06 -0.04 3.06 3.07 2jz8A14 TYR 4 HB3 0.07 0.02 0.13 -0.04 2.98 3.16 2jz8A14 TYR 4 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.09 2jz8A14 TYR 4 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 2jz8A14 ASN 5 H 0.06 -0.08 -0.16 -0.55 8.53 7.80 2jz8A14 ASN 5 HA 0.08 -0.05 0.32 -0.75 4.76 4.35 2jz8A14 ASN 5 HB2 0.10 -0.00 -0.10 -0.04 2.88 2.84 2jz8A14 ASN 5 HB3 0.28 0.26 0.29 -0.04 2.79 3.58 2jz8A14 ASN 5 HD21 0.21 0.03 -0.00 -0.04 7.03 7.23 2jz8A14 ASN 5 HD22 0.06 -0.03 -0.08 -0.04 7.74 7.65 2jz8A14 ILE 6 H 0.07 0.05 0.05 -0.55 8.25 7.86 2jz8A14 ILE 6 HA 0.10 0.21 0.60 -0.75 4.18 4.33 2jz8A14 ILE 6 HB 0.01 -0.02 0.14 -0.04 1.89 1.98 2jz8A14 ILE 6 HG12 0.08 -0.13 -0.01 -0.04 1.49 1.39 2jz8A14 ILE 6 HG13 0.04 -0.00 -0.07 -0.04 1.21 1.14 2jz8A14 ILE 6 HG23 0.05 0.04 -0.06 -0.04 0.93 0.92 2jz8A14 ILE 6 HD13 0.15 0.00 -0.26 -0.04 0.88 0.73 2jz8A14 PRO 7 HA -0.07 0.10 0.44 -0.51 4.44 4.39 2jz8A14 PRO 7 HB2 -0.42 0.01 0.08 -0.04 2.28 1.91 2jz8A14 PRO 7 HB3 -0.17 0.07 0.08 -0.04 2.02 1.96 2jz8A14 PRO 7 HG2 -0.53 -0.05 -0.05 -0.04 2.03 1.36 2jz8A14 PRO 7 HG3 -0.15 0.10 0.06 -0.04 2.03 2.00 2jz8A14 PRO 7 HD2 0.07 -0.04 0.25 -0.04 3.68 3.91 2jz8A14 PRO 7 HD3 0.04 0.52 0.38 -0.04 3.65 4.55 2jz8A14 HIS 8 H -0.11 0.19 0.21 -0.55 8.41 8.15 2jz8A14 HIS 8 HA -0.09 0.18 1.03 -0.75 4.63 4.99 2jz8A14 HIS 8 HB2 0.07 0.11 0.22 -0.04 3.26 3.62 2jz8A14 HIS 8 HB3 0.23 0.04 0.08 -0.04 3.20 3.50 2jz8A14 HIS 8 HD2 0.10 -0.03 0.02 -0.04 6.97 7.01 2jz8A14 HIS 8 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.71 2jz8A14 PHE 9 H 0.18 0.16 0.17 -0.55 8.34 8.29 2jz8A14 PHE 9 HA 0.09 0.09 0.87 -0.75 4.62 4.91 2jz8A14 PHE 9 HB2 0.13 -0.01 0.09 -0.04 3.15 3.32 2jz8A14 PHE 9 HB3 0.09 -0.06 0.19 -0.04 3.06 3.23 2jz8A14 PHE 9 HD2 0.04 0.02 0.01 -0.04 7.28 7.31 2jz8A14 PHE 9 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.22 2jz8A14 PHE 9 HZ -0.14 0.04 -0.10 -0.04 7.32 7.07 2jz8A14 GLN 10 H 0.27 0.14 0.16 -0.55 8.47 8.49 2jz8A14 GLN 10 HA 0.16 0.23 0.75 -0.75 4.36 4.75 2jz8A14 GLN 10 HB2 0.05 -0.01 0.06 -0.04 2.15 2.21 2jz8A14 GLN 10 HB3 0.30 -0.03 0.09 -0.04 2.02 2.35 2jz8A14 GLN 10 HG2 0.13 -0.20 -0.43 -0.04 2.40 1.85 2jz8A14 GLN 10 HG3 0.03 -0.01 -0.06 -0.04 2.39 2.30 2jz8A14 GLN 10 HE21 0.23 -0.03 -0.02 -0.04 6.97 7.10 2jz8A14 GLN 10 HE22 0.17 -0.02 -0.01 -0.04 7.69 7.78 2jz8A14 ASN 11 H 0.17 0.13 0.14 -0.55 8.53 8.43 2jz8A14 ASN 11 HA 0.12 0.13 0.28 -0.75 4.76 4.54 2jz8A14 ASN 11 HB2 0.07 0.01 0.13 -0.04 2.88 3.06 2jz8A14 ASN 11 HB3 0.05 -0.13 0.04 -0.04 2.79 2.71 2jz8A14 ASN 11 HD21 0.05 -0.12 -0.03 -0.04 7.03 6.90 2jz8A14 ASN 11 HD22 0.04 0.27 0.01 -0.04 7.74 8.03 2jz8A14 ASP 12 H 0.08 0.18 0.16 -0.55 8.40 8.28 2jz8A14 ASP 12 HA 0.06 0.48 0.44 -0.75 4.63 4.85 2jz8A14 ASP 12 HB2 0.02 0.42 -0.02 -0.04 2.71 3.08 2jz8A14 ASP 12 HB3 0.06 -0.08 0.03 -0.04 2.70 2.66 2jz8A14 LEU 13 H 0.03 -0.04 -0.28 -0.55 8.37 7.53 2jz8A14 LEU 13 HA -0.02 0.14 0.37 -0.75 4.35 4.09 2jz8A14 LEU 13 HB2 -0.01 -0.05 -0.02 -0.04 1.64 1.51 2jz8A14 LEU 13 HB3 -0.02 0.04 0.01 -0.04 1.64 1.63 2jz8A14 LEU 13 HG -0.00 0.07 0.01 -0.04 1.64 1.67 2jz8A14 LEU 13 HD13 0.02 -0.04 0.01 -0.04 0.93 0.88 2jz8A14 LEU 13 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2jz8A14 GLY 14 H -0.04 0.11 -0.45 -0.55 8.43 7.51 2jz8A14 GLY 14 HA2 -0.20 0.18 0.82 -0.51 4.01 4.29 2jz8A14 GLY 14 HA3 -0.37 -0.03 0.23 -0.51 4.01 3.34 2jz8A14 TYR 15 H 0.00 0.34 -0.01 -0.55 8.29 8.07 2jz8A14 TYR 15 HA -0.02 0.14 0.95 -0.75 4.56 4.87 2jz8A14 TYR 15 HB2 -0.02 0.03 0.04 -0.04 3.06 3.07 2jz8A14 TYR 15 HB3 -0.04 0.03 -0.04 -0.04 2.98 2.89 2jz8A14 TYR 15 HD2 0.01 0.06 -0.04 -0.04 7.15 7.14 2jz8A14 TYR 15 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 2jz8A14 LYS 16 H 0.01 0.18 0.03 -0.55 8.42 8.10 2jz8A14 LYS 16 HA -0.02 0.51 0.63 -0.75 4.32 4.68 2jz8A14 LYS 16 HB2 -0.02 -0.06 -0.01 -0.04 1.87 1.74 2jz8A14 LYS 16 HB3 -0.03 -0.09 0.06 -0.04 1.79 1.69 2jz8A14 LYS 16 HG2 -0.02 0.34 -0.04 -0.04 1.46 1.70 2jz8A14 LYS 16 HG3 -0.03 -0.02 -0.14 -0.04 1.46 1.23 2jz8A14 LYS 16 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2jz8A14 LYS 16 HD3 -0.02 -0.08 -0.01 -0.04 1.68 1.53 2jz8A14 LYS 16 HE2 -0.02 -0.11 0.04 -0.04 2.99 2.86 2jz8A14 LYS 16 HE3 -0.01 0.15 0.07 -0.04 2.99 3.16 2jz8A14 ILE 17 H 0.00 0.12 -0.32 -0.55 8.25 7.51 2jz8A14 ILE 17 HA -0.14 0.03 0.39 -0.75 4.18 3.71 2jz8A14 ILE 17 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 2jz8A14 ILE 17 HG12 -0.05 -0.01 -0.02 -0.04 1.49 1.37 2jz8A14 ILE 17 HG13 -0.03 -0.08 -0.54 -0.04 1.21 0.51 2jz8A14 ILE 17 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.70 2jz8A14 ILE 17 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 2jz8A14 ILE 18 H -0.35 0.37 -0.52 -0.55 8.25 7.20 2jz8A14 ILE 18 HA -0.14 0.12 0.97 -0.75 4.18 4.38 2jz8A14 ILE 18 HB -0.59 0.07 0.02 -0.04 1.89 1.34 2jz8A14 ILE 18 HG12 -0.26 -0.01 -0.29 -0.04 1.49 0.90 2jz8A14 ILE 18 HG13 -0.21 -0.04 -0.05 -0.04 1.21 0.88 2jz8A14 ILE 18 HG23 -0.27 -0.02 -0.18 -0.04 0.93 0.42 2jz8A14 ILE 18 HD13 -0.10 0.03 -0.08 -0.04 0.88 0.69 2jz8A14 GLU 19 H -0.08 0.14 0.15 -0.55 8.60 8.27 2jz8A14 GLU 19 HA -0.03 0.11 1.08 -0.75 4.29 4.70 2jz8A14 GLU 19 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.10 2jz8A14 GLU 19 HB3 -0.02 0.10 0.09 -0.04 1.99 2.12 2jz8A14 GLU 19 HG2 -0.02 -0.00 -0.04 -0.04 2.34 2.23 2jz8A14 GLU 19 HG3 -0.04 -0.01 -0.07 -0.04 2.34 2.18 2jz8A14 ILE 20 H 0.02 0.62 0.27 -0.55 8.25 8.60 2jz8A14 ILE 20 HA 0.02 0.22 0.72 -0.75 4.18 4.38 2jz8A14 ILE 20 HB 0.03 -0.04 0.03 -0.04 1.89 1.88 2jz8A14 ILE 20 HG12 -0.15 -0.04 -0.26 -0.04 1.49 1.00 2jz8A14 ILE 20 HG13 -0.03 0.07 -0.17 -0.04 1.21 1.04 2jz8A14 ILE 20 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2jz8A14 ILE 20 HD13 -0.86 -0.01 -0.19 -0.04 0.88 -0.23 2jz8A14 GLY 21 H 0.07 0.49 0.21 -0.55 8.43 8.66 2jz8A14 GLY 21 HA2 0.14 0.17 0.75 -0.51 4.01 4.55 2jz8A14 GLY 21 HA3 0.10 -0.04 0.27 -0.51 4.01 3.82 2jz8A14 VAL 22 H 0.21 0.16 -0.45 -0.55 8.24 7.61 2jz8A14 VAL 22 HA 0.21 0.16 0.86 -0.75 4.13 4.60 2jz8A14 VAL 22 HB 0.14 -0.02 -0.12 -0.04 2.12 2.09 2jz8A14 VAL 22 HG13 0.19 -0.03 0.04 -0.04 0.97 1.13 2jz8A14 VAL 22 HG23 0.15 -0.00 -0.11 -0.04 0.95 0.95 2jz8A14 LYS 23 H -0.07 0.12 0.14 -0.55 8.42 8.05 2jz8A14 LYS 23 HA -0.40 0.16 0.69 -0.75 4.32 4.03 2jz8A14 LYS 23 HB2 -0.26 -0.07 0.15 -0.04 1.87 1.65 2jz8A14 LYS 23 HB3 -0.27 0.16 0.13 -0.04 1.79 1.78 2jz8A14 LYS 23 HG2 -0.65 0.09 -0.00 -0.04 1.46 0.85 2jz8A14 LYS 23 HG3 -0.36 -0.06 -0.09 -0.04 1.46 0.92 2jz8A14 LYS 23 HD2 -0.09 -0.06 0.04 -0.04 1.69 1.53 2jz8A14 LYS 23 HD3 -0.14 0.06 0.08 -0.04 1.68 1.65 2jz8A14 LYS 23 HE2 0.13 -0.02 -0.03 -0.04 2.99 3.04 2jz8A14 LYS 23 HE3 0.03 -0.05 0.02 -0.04 2.99 2.94 2jz8A14 GLU 24 H -0.17 0.05 0.10 -0.55 8.60 8.03 2jz8A14 GLU 24 HA -0.20 0.24 1.03 -0.75 4.29 4.60 2jz8A14 GLU 24 HB2 -0.53 -0.03 0.09 -0.04 2.09 1.59 2jz8A14 GLU 24 HB3 -0.17 0.02 -0.02 -0.04 1.99 1.78 2jz8A14 GLU 24 HG2 -0.46 0.01 -0.04 -0.04 2.34 1.80 2jz8A14 GLU 24 HG3 -0.28 0.04 -0.15 -0.04 2.34 1.90 2jz8A14 PHE 25 H -0.41 0.62 0.31 -0.55 8.34 8.31 2jz8A14 PHE 25 HA 0.05 0.09 0.51 -0.75 4.62 4.52 2jz8A14 PHE 25 HB2 0.24 -0.04 0.06 -0.04 3.15 3.38 2jz8A14 PHE 25 HB3 0.09 0.11 -0.27 -0.04 3.06 2.95 2jz8A14 PHE 25 HD2 -0.17 -0.03 -0.56 -0.04 7.28 6.48 2jz8A14 PHE 25 HE2 -0.82 -0.01 -0.21 -0.04 7.38 6.30 2jz8A14 PHE 25 HZ -0.70 -0.01 -0.16 -0.04 7.32 6.41 2jz8A14 MET 26 H 0.35 0.30 0.12 -0.55 8.47 8.70 2jz8A14 MET 26 HA -0.04 0.07 0.94 -0.75 4.52 4.73 2jz8A14 MET 26 HB2 0.07 -0.01 -0.16 -0.04 2.15 2.02 2jz8A14 MET 26 HB3 0.08 0.05 -0.04 -0.04 2.03 2.08 2jz8A14 MET 26 HG2 0.11 0.12 -0.40 -0.04 2.63 2.43 2jz8A14 MET 26 HG3 0.08 -0.09 -0.61 -0.04 2.56 1.89 2jz8A14 MET 26 HE3 0.12 -0.04 -0.31 -0.04 2.10 1.83 2jz8A14 CYS 27 H 0.03 0.68 0.23 -0.55 8.50 8.90 2jz8A14 CYS 27 HA 0.32 0.07 0.55 -0.75 4.58 4.77 2jz8A14 CYS 27 HB2 0.23 0.03 0.09 -0.04 2.97 3.27 2jz8A14 CYS 27 HB3 0.13 -0.17 0.23 -0.04 2.97 3.11 2jz8A14 VAL 28 H 0.32 0.14 0.18 -0.55 8.24 8.33 2jz8A14 VAL 28 HA 0.20 0.05 0.52 -0.75 4.13 4.15 2jz8A14 VAL 28 HB 0.22 0.03 -0.09 -0.04 2.12 2.24 2jz8A14 VAL 28 HG13 0.13 0.09 0.00 -0.04 0.97 1.15 2jz8A14 VAL 28 HG23 0.29 0.08 0.05 -0.04 0.95 1.33 2jz8A14 GLY 29 H 0.15 0.16 0.09 -0.55 8.43 8.29 2jz8A14 GLY 29 HA2 0.10 0.17 0.76 -0.51 4.01 4.52 2jz8A14 GLY 29 HA3 0.12 0.08 0.27 -0.51 4.01 3.97 2jz8A14 ALA 30 H 0.06 0.12 0.01 -0.55 8.40 8.04 2jz8A14 ALA 30 HA 0.05 0.17 0.79 -0.75 4.34 4.59 2jz8A14 ALA 30 HB3 0.02 -0.03 0.01 -0.04 1.41 1.37 2jz8A14 THR 31 H 0.01 0.02 0.10 -0.55 8.28 7.86 2jz8A14 THR 31 HA 0.03 0.17 0.61 -0.75 4.39 4.45 2jz8A14 THR 31 HB -0.03 0.09 0.08 -0.04 4.32 4.43 2jz8A14 THR 31 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 2jz8A14 GLN 32 H -0.05 0.04 -0.04 -0.55 8.47 7.87 2jz8A14 GLN 32 HA -0.10 0.12 0.20 -0.75 4.36 3.82 2jz8A14 GLN 32 HB2 -0.14 -0.02 -0.01 -0.04 2.15 1.94 2jz8A14 GLN 32 HB3 -0.24 0.25 -0.06 -0.04 2.02 1.92 2jz8A14 GLN 32 HG2 -0.08 -0.12 -0.13 -0.04 2.40 2.04 2jz8A14 GLN 32 HG3 -0.09 -0.01 0.09 -0.04 2.39 2.34 2jz8A14 GLN 32 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 2jz8A14 GLN 32 HE22 -0.05 -0.04 -0.03 -0.04 7.69 7.53 2jz8A14 PRO 33 HA -0.21 0.10 0.57 -0.51 4.44 4.39 2jz8A14 PRO 33 HB2 0.18 0.11 0.09 -0.04 2.28 2.62 2jz8A14 PRO 33 HB3 -0.11 0.02 0.06 -0.04 2.02 1.95 2jz8A14 PRO 33 HG2 0.11 0.10 -0.23 -0.04 2.03 1.97 2jz8A14 PRO 33 HG3 -0.03 -0.06 -0.02 -0.04 2.03 1.88 2jz8A14 PRO 33 HD2 0.08 0.16 -0.14 -0.04 3.68 3.74 2jz8A14 PRO 33 HD3 0.01 0.02 -0.22 -0.04 3.65 3.42 2jz8A14 PHE 34 H 0.18 0.20 0.06 -0.55 8.34 8.23 2jz8A14 PHE 34 HA 0.00 0.22 0.79 -0.75 4.62 4.88 2jz8A14 PHE 34 HB2 0.06 0.14 0.05 -0.04 3.15 3.36 2jz8A14 PHE 34 HB3 0.04 -0.04 0.11 -0.04 3.06 3.12 2jz8A14 PHE 34 HD2 0.07 0.08 -0.00 -0.04 7.28 7.39 2jz8A14 PHE 34 HE2 0.06 -0.05 -0.08 -0.04 7.38 7.27 2jz8A14 PHE 34 HZ -0.07 -0.04 -0.05 -0.04 7.32 7.12 2jz8A14 ASP 35 H 0.09 -0.06 -0.12 -0.55 8.40 7.76 2jz8A14 ASP 35 HA -0.03 0.10 0.37 -0.75 4.63 4.32 2jz8A14 ASP 35 HB2 0.12 0.22 0.01 -0.04 2.71 3.02 2jz8A14 ASP 35 HB3 0.16 -0.16 0.00 -0.04 2.70 2.66 2jz8A14 HIS 36 H 0.17 0.14 0.12 -0.55 8.41 8.29 2jz8A14 HIS 36 HA 0.06 0.41 0.55 -0.75 4.63 4.90 2jz8A14 HIS 36 HB2 0.08 -0.07 0.03 -0.04 3.26 3.26 2jz8A14 HIS 36 HB3 0.06 -0.01 -0.02 -0.04 3.20 3.20 2jz8A14 HIS 36 HD2 0.03 0.07 0.16 -0.04 6.97 7.18 2jz8A14 HIS 36 HE1 0.03 -0.06 -0.02 -0.04 7.75 7.66 2jz8A14 PRO 37 HA 0.18 -0.10 0.60 -0.51 4.44 4.61 2jz8A14 PRO 37 HB2 0.17 0.09 -0.15 -0.04 2.28 2.35 2jz8A14 PRO 37 HB3 0.17 0.02 0.05 -0.04 2.02 2.22 2jz8A14 PRO 37 HG2 0.15 0.07 -0.06 -0.04 2.03 2.15 2jz8A14 PRO 37 HG3 0.17 0.07 -0.02 -0.04 2.03 2.22 2jz8A14 PRO 37 HD2 0.20 0.03 0.10 -0.04 3.68 3.97 2jz8A14 PRO 37 HD3 0.26 0.19 0.13 -0.04 3.65 4.19 2jz8A14 HIS 38 H 0.27 0.69 -0.04 -0.55 8.41 8.77 2jz8A14 HIS 38 HA 0.23 0.06 0.56 -0.75 4.63 4.73 2jz8A14 HIS 38 HB2 0.16 0.12 -0.16 -0.04 3.26 3.34 2jz8A14 HIS 38 HB3 0.15 -0.09 0.07 -0.04 3.20 3.29 2jz8A14 HIS 38 HD2 0.40 -0.01 -0.15 -0.04 6.97 7.16 2jz8A14 HIS 38 HE1 0.28 -0.20 -0.20 -0.04 7.75 7.58 2jz8A14 ILE 39 H -0.06 0.20 0.17 -0.55 8.25 8.01 2jz8A14 ILE 39 HA -0.23 0.17 0.73 -0.75 4.18 4.09 2jz8A14 ILE 39 HB -0.58 0.05 -0.26 -0.04 1.89 1.06 2jz8A14 ILE 39 HG12 -0.94 0.21 0.04 -0.04 1.49 0.77 2jz8A14 ILE 39 HG13 -0.80 -0.01 0.13 -0.04 1.21 0.49 2jz8A14 ILE 39 HG23 -0.65 -0.01 -0.16 -0.04 0.93 0.06 2jz8A14 ILE 39 HD13 -0.60 -0.01 -0.01 -0.04 0.88 0.23 2jz8A14 PHE 40 H -0.30 0.16 0.14 -0.55 8.34 7.79 2jz8A14 PHE 40 HA -0.23 0.05 0.92 -0.75 4.62 4.61 2jz8A14 PHE 40 HB2 -0.19 0.11 0.04 -0.04 3.15 3.07 2jz8A14 PHE 40 HB3 -0.13 -0.03 0.08 -0.04 3.06 2.95 2jz8A14 PHE 40 HD2 -0.16 0.00 -0.05 -0.04 7.28 7.03 2jz8A14 PHE 40 HE2 -0.13 0.01 0.00 -0.04 7.38 7.23 2jz8A14 PHE 40 HZ -0.11 0.01 0.01 -0.04 7.32 7.19 2jz8A14 ILE 41 H -0.59 0.54 0.30 -0.55 8.25 7.96 2jz8A14 ILE 41 HA -0.37 0.14 0.89 -0.75 4.18 4.09 2jz8A14 ILE 41 HB -1.17 -0.02 -0.04 -0.04 1.89 0.62 2jz8A14 ILE 41 HG12 -0.28 0.06 -0.18 -0.04 1.49 1.04 2jz8A14 ILE 41 HG13 -0.35 0.00 -0.42 -0.04 1.21 0.40 2jz8A14 ILE 41 HG23 -0.19 0.02 -0.14 -0.04 0.93 0.58 2jz8A14 ILE 41 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 2jz8A14 ASP 42 H -0.24 0.19 0.16 -0.55 8.40 7.97 2jz8A14 ASP 42 HA -0.28 0.54 1.03 -0.75 4.63 5.17 2jz8A14 ASP 42 HB2 -0.15 0.04 -0.09 -0.04 2.71 2.47 2jz8A14 ASP 42 HB3 -0.15 -0.03 -0.09 -0.04 2.70 2.39 2jz8A14 MET 43 H -0.16 0.66 0.25 -0.55 8.47 8.68 2jz8A14 MET 43 HA -0.07 0.07 0.91 -0.75 4.52 4.68 2jz8A14 MET 43 HB2 -0.28 0.06 0.15 -0.04 2.15 2.04 2jz8A14 MET 43 HB3 -0.09 -0.06 -0.08 -0.04 2.03 1.75 2jz8A14 MET 43 HG2 0.07 0.08 -0.07 -0.04 2.63 2.67 2jz8A14 MET 43 HG3 0.03 -0.07 -0.09 -0.04 2.56 2.39 2jz8A14 MET 43 HE3 0.29 -0.01 -0.08 -0.04 2.10 2.26 2jz8A14 GLY 44 H -0.05 0.13 0.02 -0.55 8.43 7.98 2jz8A14 GLY 44 HA2 -0.06 0.18 0.77 -0.51 4.01 4.39 2jz8A14 GLY 44 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 2jz8A14 SER 45 H 0.00 0.11 -0.02 -0.55 8.46 8.01 2jz8A14 SER 45 HA 0.07 0.25 0.75 -0.75 4.49 4.80 2jz8A14 SER 45 HB2 0.02 -0.03 0.21 -0.04 3.95 4.12 2jz8A14 SER 45 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 2jz8A14 THR 46 H 0.10 0.35 -0.18 -0.55 8.28 8.00 2jz8A14 THR 46 HA 0.05 0.14 0.92 -0.75 4.39 4.74 2jz8A14 THR 46 HB 0.06 0.04 -0.05 -0.04 4.32 4.33 2jz8A14 THR 46 HG23 0.05 -0.03 -0.17 -0.04 1.22 1.02 2jz8A14 ASP 47 H 0.06 0.14 0.13 -0.55 8.40 8.18 2jz8A14 ASP 47 HA 0.08 0.30 0.50 -0.75 4.63 4.75 2jz8A14 ASP 47 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 2jz8A14 ASP 47 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 2jz8A14 GLU 48 H 0.06 0.09 -0.07 -0.55 8.60 8.13 2jz8A14 GLU 48 HA 0.09 0.14 0.66 -0.75 4.29 4.43 2jz8A14 GLU 48 HB2 0.03 0.01 -0.17 -0.04 2.09 1.92 2jz8A14 GLU 48 HB3 0.03 0.11 -0.16 -0.04 1.99 1.93 2jz8A14 GLU 48 HG2 0.03 -0.10 -0.07 -0.04 2.34 2.15 2jz8A14 GLU 48 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.26 2jz8A14 LYS 49 H 0.12 0.93 0.18 -0.55 8.42 9.10 2jz8A14 LYS 49 HA 0.06 0.11 0.95 -0.75 4.32 4.68 2jz8A14 LYS 49 HB2 0.07 -0.05 -0.13 -0.04 1.87 1.72 2jz8A14 LYS 49 HB3 0.14 0.05 0.05 -0.04 1.79 1.99 2jz8A14 LYS 49 HG2 0.06 0.10 -0.11 -0.04 1.46 1.47 2jz8A14 LYS 49 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 2jz8A14 LYS 49 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 2jz8A14 LYS 49 HD3 -0.01 -0.02 -0.14 -0.04 1.68 1.48 2jz8A14 LYS 49 HE2 -0.06 0.11 0.08 -0.04 2.99 3.07 2jz8A14 LYS 49 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.92 2jz8A14 ILE 50 H 0.05 0.16 0.12 -0.55 8.25 8.03 2jz8A14 ILE 50 HA 0.06 -0.06 0.51 -0.75 4.18 3.94 2jz8A14 ILE 50 HB 0.01 0.05 0.02 -0.04 1.89 1.93 2jz8A14 ILE 50 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 2jz8A14 ILE 50 HG13 -0.02 -0.08 0.13 -0.04 1.21 1.19 2jz8A14 ILE 50 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 2jz8A14 ILE 50 HD13 -0.01 0.03 0.00 -0.04 0.88 0.86 2jz8A14 CYS 51 H 0.07 -0.01 0.05 -0.55 8.50 8.07 2jz8A14 CYS 51 HA 0.15 0.28 0.85 -0.75 4.58 5.11 2jz8A14 CYS 51 HB2 0.55 0.11 -0.02 -0.04 2.97 3.58 2jz8A14 CYS 51 HB3 0.18 -0.10 0.08 -0.04 2.97 3.09 2jz8A14 PRO 52 HA -0.09 0.07 0.22 -0.51 4.44 4.13 2jz8A14 PRO 52 HB2 -0.70 0.07 0.04 -0.04 2.28 1.66 2jz8A14 PRO 52 HB3 -0.22 0.06 0.08 -0.04 2.02 1.89 2jz8A14 PRO 52 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.03 2jz8A14 PRO 52 HG3 -0.10 0.10 0.07 -0.04 2.03 2.07 2jz8A14 PRO 52 HD2 0.06 0.11 0.21 -0.04 3.68 4.01 2jz8A14 PRO 52 HD3 -0.01 0.29 0.08 -0.04 3.65 3.97 2jz8A14 TYR 53 H 0.13 0.14 -0.10 -0.55 8.29 7.91 2jz8A14 TYR 53 HA 0.04 0.14 0.31 -0.75 4.56 4.29 2jz8A14 TYR 53 HB2 0.15 -0.01 0.06 -0.04 3.06 3.22 2jz8A14 TYR 53 HB3 -0.00 0.04 0.16 -0.04 2.98 3.14 2jz8A14 TYR 53 HD2 0.15 0.01 -0.01 -0.04 7.15 7.27 2jz8A14 TYR 53 HE2 0.06 0.02 -0.01 -0.04 6.85 6.87 2jz8A14 CYS 54 H 0.08 0.36 -0.73 -0.55 8.50 7.66 2jz8A14 CYS 54 HA 0.04 0.10 0.58 -0.75 4.58 4.54 2jz8A14 CYS 54 HB2 0.17 -0.09 -0.16 -0.04 2.97 2.84 2jz8A14 CYS 54 HB3 0.08 0.02 -0.13 -0.04 2.97 2.90 2jz8A14 SER 55 H 0.05 0.57 0.18 -0.55 8.46 8.71 2jz8A14 SER 55 HA -0.01 -0.15 0.49 -0.75 4.49 4.07 2jz8A14 SER 55 HB2 -0.01 0.29 0.61 -0.04 3.95 4.80 2jz8A14 SER 55 HB3 -0.02 -0.03 0.20 -0.04 3.93 4.05 2jz8A14 THR 56 H -0.08 -0.10 0.19 -0.55 8.28 7.74 2jz8A14 THR 56 HA -0.17 0.19 0.32 -0.75 4.39 3.98 2jz8A14 THR 56 HB -0.45 -0.08 0.03 -0.04 4.32 3.77 2jz8A14 THR 56 HG23 -0.18 0.06 0.02 -0.04 1.22 1.08 2jz8A14 LEU 57 H -0.13 0.57 0.19 -0.55 8.37 8.45 2jz8A14 LEU 57 HA -0.07 -0.17 0.25 -0.75 4.35 3.61 2jz8A14 LEU 57 HB2 -0.06 0.07 0.19 -0.04 1.64 1.81 2jz8A14 LEU 57 HB3 -0.07 0.01 0.13 -0.04 1.64 1.67 2jz8A14 LEU 57 HG -0.00 -0.11 -0.15 -0.04 1.64 1.34 2jz8A14 LEU 57 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 2jz8A14 LEU 57 HD23 0.01 0.05 -0.50 -0.04 0.89 0.41 2jz8A14 TYR 58 H 0.09 0.33 0.18 -0.55 8.29 8.34 2jz8A14 TYR 58 HA -0.12 0.70 0.86 -0.75 4.56 5.24 2jz8A14 TYR 58 HB2 0.09 0.03 0.20 -0.04 3.06 3.34 2jz8A14 TYR 58 HB3 -0.22 0.00 -0.01 -0.04 2.98 2.71 2jz8A14 TYR 58 HD2 -0.27 0.01 -0.10 -0.04 7.15 6.75 2jz8A14 TYR 58 HE2 -0.28 -0.09 -0.07 -0.04 6.85 6.37 2jz8A14 ARG 59 H -0.00 0.60 0.39 -0.55 8.46 8.89 2jz8A14 ARG 59 HA 0.07 -0.00 0.87 -0.75 4.34 4.53 2jz8A14 ARG 59 HB2 0.00 -0.02 -0.03 -0.04 1.90 1.81 2jz8A14 ARG 59 HB3 -0.00 -0.06 0.17 -0.04 1.80 1.87 2jz8A14 ARG 59 HG2 0.00 -0.04 -0.18 -0.04 1.67 1.40 2jz8A14 ARG 59 HG3 0.02 0.12 -0.03 -0.04 1.67 1.74 2jz8A14 ARG 59 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2jz8A14 ARG 59 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2jz8A14 TYR 60 H 0.17 0.27 0.09 -0.55 8.29 8.26 2jz8A14 TYR 60 HA 0.01 0.39 1.01 -0.75 4.56 5.22 2jz8A14 TYR 60 HB2 0.05 -0.00 -0.04 -0.04 3.06 3.02 2jz8A14 TYR 60 HB3 0.04 0.13 0.15 -0.04 2.98 3.26 2jz8A14 TYR 60 HD2 0.03 0.09 -0.10 -0.04 7.15 7.12 2jz8A14 TYR 60 HE2 0.03 0.00 -0.41 -0.04 6.85 6.44 2jz8A14 ASP 61 H -0.13 0.27 0.08 -0.55 8.40 8.07 2jz8A14 ASP 61 HA -0.15 0.24 0.96 -0.75 4.63 4.93 2jz8A14 ASP 61 HB2 -0.05 0.05 -0.03 -0.04 2.71 2.64 2jz8A14 ASP 61 HB3 -0.08 -0.03 0.06 -0.04 2.70 2.61 2jz8A14 PRO 62 HA -0.21 0.13 0.37 -0.51 4.44 4.22 2jz8A14 PRO 62 HB2 -0.06 -0.00 -0.01 -0.04 2.28 2.16 2jz8A14 PRO 62 HB3 -0.06 0.04 0.10 -0.04 2.02 2.06 2jz8A14 PRO 62 HG2 -0.05 0.01 0.07 -0.04 2.03 2.02 2jz8A14 PRO 62 HG3 -0.09 0.07 0.06 -0.04 2.03 2.03 2jz8A14 PRO 62 HD2 -0.09 0.05 0.22 -0.04 3.68 3.82 2jz8A14 PRO 62 HD3 -0.14 0.28 0.24 -0.04 3.65 3.98 2jz8A14 SER 63 H -0.09 -0.00 -0.50 -0.55 8.46 7.32 2jz8A14 SER 63 HA -0.04 0.09 0.51 -0.75 4.49 4.30 2jz8A14 SER 63 HB2 -0.04 0.00 -0.06 -0.04 3.95 3.81 2jz8A14 SER 63 HB3 -0.03 -0.00 0.07 -0.04 3.93 3.93 2jz8A14 LEU 64 H -0.11 0.44 -0.32 -0.55 8.37 7.83 2jz8A14 LEU 64 HA -0.02 0.09 0.70 -0.75 4.35 4.37 2jz8A14 LEU 64 HB2 -0.09 0.18 0.01 -0.04 1.64 1.70 2jz8A14 LEU 64 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2jz8A14 LEU 64 HG -0.05 -0.16 -0.12 -0.04 1.64 1.27 2jz8A14 LEU 64 HD13 -0.02 -0.08 -0.11 -0.04 0.93 0.68 2jz8A14 LEU 64 HD23 -0.01 0.04 -0.13 -0.04 0.89 0.75 2jz8A14 SER 65 H 0.02 0.28 0.24 -0.55 8.46 8.46 2jz8A14 SER 65 HA 0.08 0.24 0.67 -0.75 4.49 4.73 2jz8A14 SER 65 HB2 0.05 -0.07 -0.06 -0.04 3.95 3.82 2jz8A14 SER 65 HB3 0.09 -0.16 0.18 -0.04 3.93 4.00 2jz8A14 TYR 66 H 0.21 0.15 0.19 -0.55 8.29 8.29 2jz8A14 TYR 66 HA 0.08 0.16 0.25 -0.75 4.56 4.29 2jz8A14 TYR 66 HB2 0.07 0.04 0.18 -0.04 3.06 3.31 2jz8A14 TYR 66 HB3 0.05 -0.08 0.16 -0.04 2.98 3.07 2jz8A14 TYR 66 HD2 0.06 -0.05 0.01 -0.04 7.15 7.12 2jz8A14 TYR 66 HE2 0.06 0.06 0.07 -0.04 6.85 7.00 2jz8A14 ASN 67 H 0.11 0.05 -0.08 -0.55 8.53 8.06 2jz8A14 ASN 67 HA -0.15 0.18 0.53 -0.75 4.76 4.57 2jz8A14 ASN 67 HB2 0.08 -0.01 0.06 -0.04 2.88 2.96 2jz8A14 ASN 67 HB3 0.03 -0.01 -0.01 -0.04 2.79 2.76 2jz8A14 ASN 67 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 2jz8A14 ASN 67 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 2jz8A14 GLN 68 H 0.01 0.19 -0.75 -0.55 8.47 7.37 2jz8A14 GLN 68 HA -0.00 0.11 0.81 -0.75 4.36 4.53 2jz8A14 GLN 68 HB2 0.02 -0.27 0.20 -0.04 2.15 2.06 2jz8A14 GLN 68 HB3 0.00 0.11 -0.00 -0.04 2.02 2.09 2jz8A14 GLN 68 HG2 0.01 0.05 -0.13 -0.04 2.40 2.29 2jz8A14 GLN 68 HG3 0.02 -0.15 -0.17 -0.04 2.39 2.05 2jz8A14 GLN 68 HE21 0.02 -0.08 -0.08 -0.04 6.97 6.78 2jz8A14 GLN 68 HE22 0.01 0.10 -0.06 -0.04 7.69 7.69 2jz8A14 THR 69 H -0.00 0.11 0.03 -0.55 8.28 7.87 2jz8A14 THR 69 HA 0.03 0.14 0.95 -0.75 4.39 4.75 2jz8A14 THR 69 HB 0.05 0.04 0.01 -0.04 4.32 4.38 2jz8A14 THR 69 HG23 -0.00 0.06 0.05 -0.04 1.22 1.28 2jz8A14 ASN 70 H -0.01 -0.02 0.17 -0.55 8.53 8.13 2jz8A14 ASN 70 HA -0.02 0.17 0.71 -0.75 4.76 4.86 2jz8A14 ASN 70 HB2 -0.05 0.08 0.22 -0.04 2.88 3.09 2jz8A14 ASN 70 HB3 -0.06 -0.09 0.25 -0.04 2.79 2.85 2jz8A14 ASN 70 HD21 -0.06 0.10 -0.65 -0.04 7.03 6.37 2jz8A14 ASN 70 HD22 -0.16 -0.12 0.08 -0.04 7.74 7.49 2jz8A14 PRO 71 HA -0.00 -0.04 0.39 -0.51 4.44 4.28 2jz8A14 PRO 71 HB2 0.01 0.04 0.10 -0.04 2.28 2.39 2jz8A14 PRO 71 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 2jz8A14 PRO 71 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 2jz8A14 PRO 71 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2jz8A14 PRO 71 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 2jz8A14 PRO 71 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 2jz8A14 THR 72 H 0.00 0.03 0.14 -0.55 8.28 7.90 2jz8A14 THR 72 HA 0.01 -0.07 0.42 -0.75 4.39 3.99 2jz8A14 THR 72 HB 0.03 0.26 0.41 -0.04 4.32 4.97 2jz8A14 THR 72 HG23 0.03 -0.00 -0.12 -0.04 1.22 1.09 2jz8A14 GLY 73 H -0.00 0.04 0.09 -0.55 8.43 8.02 2jz8A14 GLY 73 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 2jz8A14 GLY 73 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 2jz8A14 CYS 74 H -0.06 0.13 0.26 -0.55 8.50 8.28 2jz8A14 CYS 74 HA -0.01 0.15 0.74 -0.75 4.58 4.71 2jz8A14 CYS 74 HB2 -0.25 -0.27 0.30 -0.04 2.97 2.71 2jz8A14 CYS 74 HB3 -0.22 0.00 0.13 -0.04 2.97 2.84 2jz8A14 LEU 75 H -0.03 -0.00 0.16 -0.55 8.37 7.95 2jz8A14 LEU 75 HA 0.13 -0.12 0.38 -0.75 4.35 3.98 2jz8A14 LEU 75 HB2 -0.07 0.24 0.27 -0.04 1.64 2.04 2jz8A14 LEU 75 HB3 0.02 -0.09 0.03 -0.04 1.64 1.56 2jz8A14 LEU 75 HG -0.00 0.45 -0.09 -0.04 1.64 1.96 2jz8A14 LEU 75 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.62 2jz8A14 LEU 75 HD23 -0.02 -0.06 -0.25 -0.04 0.89 0.52 2jz8A14 TYR 76 H 0.10 0.61 0.07 -0.55 8.29 8.51 2jz8A14 TYR 76 HA 0.02 0.18 0.91 -0.75 4.56 4.92 2jz8A14 TYR 76 HB2 0.07 0.12 -0.18 -0.04 3.06 3.04 2jz8A14 TYR 76 HB3 0.07 -0.10 0.03 -0.04 2.98 2.94 2jz8A14 TYR 76 HD2 -0.10 0.00 -0.02 -0.04 7.15 6.99 2jz8A14 TYR 76 HE2 -0.09 -0.01 -0.06 -0.04 6.85 6.65 2jz8A14 ASN 77 H -0.05 0.30 -0.05 -0.55 8.53 8.18 2jz8A14 ASN 77 HA -0.24 0.22 0.92 -0.75 4.76 4.90 2jz8A14 ASN 77 HB2 -0.07 0.02 -0.08 -0.04 2.88 2.71 2jz8A14 ASN 77 HB3 -0.06 0.00 0.12 -0.04 2.79 2.80 2jz8A14 ASN 77 HD21 -0.07 0.01 -0.03 -0.04 7.03 6.90 2jz8A14 ASN 77 HD22 -0.06 -0.03 -0.04 -0.04 7.74 7.57 2jz8A14 PRO 78 HA -0.21 0.06 0.37 -0.51 4.44 4.16 2jz8A14 PRO 78 HB2 -0.17 -0.01 0.17 -0.04 2.28 2.23 2jz8A14 PRO 78 HB3 -0.21 0.02 0.04 -0.04 2.02 1.83 2jz8A14 PRO 78 HG2 -0.27 0.03 0.08 -0.04 2.03 1.82 2jz8A14 PRO 78 HG3 -0.76 0.04 -0.02 -0.04 2.03 1.26 2jz8A14 PRO 78 HD2 -0.23 0.08 0.15 -0.04 3.68 3.64 2jz8A14 PRO 78 HD3 -0.48 0.34 0.14 -0.04 3.65 3.60 2jz8A14 LYS 79 H -0.06 0.32 0.23 -0.55 8.42 8.35 2jz8A14 LYS 79 HA -0.05 0.15 0.91 -0.75 4.32 4.58 2jz8A14 LYS 79 HB2 -0.00 -0.01 0.21 -0.04 1.87 2.03 2jz8A14 LYS 79 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 2jz8A14 LYS 79 HG2 -0.04 0.01 -0.10 -0.04 1.46 1.29 2jz8A14 LYS 79 HG3 -0.04 0.15 -0.10 -0.04 1.46 1.43 2jz8A14 LYS 79 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 2jz8A14 LYS 79 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 2jz8A14 LYS 79 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2jz8A14 LYS 79 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 2jz8A14 LEU 80 H -0.05 0.24 0.00 -0.55 8.37 8.01 2jz8A14 LEU 80 HA -0.03 0.09 0.47 -0.75 4.35 4.13 2jz8A14 LEU 80 HB2 -0.11 -0.01 0.12 -0.04 1.64 1.60 2jz8A14 LEU 80 HB3 -0.14 0.03 -0.01 -0.04 1.64 1.47 2jz8A14 LEU 80 HG -0.08 0.06 -0.16 -0.04 1.64 1.42 2jz8A14 LEU 80 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 2jz8A14 LEU 80 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 2jz8A14 GLU 81 H -0.13 0.25 0.21 -0.55 8.60 8.39 2jz8A14 GLU 81 HA 0.00 0.14 0.48 -0.75 4.29 4.15 2jz8A14 GLU 81 HB2 0.02 0.07 -0.16 -0.04 2.09 1.98 2jz8A14 GLU 81 HB3 0.07 0.01 0.10 -0.04 1.99 2.13 2jz8A14 GLU 81 HG2 0.02 0.12 0.14 -0.04 2.34 2.57 2jz8A14 GLU 81 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 2jz8A14 HIS 82 H 0.09 0.16 0.13 -0.55 8.41 8.25 2jz8A14 HIS 82 HA 0.07 0.02 0.28 -0.75 4.63 4.25 2jz8A14 HIS 82 HB2 0.02 0.01 0.18 -0.04 3.26 3.43 2jz8A14 HIS 82 HB3 0.03 -0.02 0.03 -0.04 3.20 3.19 2jz8A14 HIS 82 HD2 -0.17 -0.05 0.02 -0.04 6.97 6.73 2jz8A14 HIS 82 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.71 2jz8A14 HIS 83 H 0.09 -0.03 -0.67 -0.55 8.41 7.25 2jz8A14 HIS 83 HA 0.00 0.18 0.81 -0.75 4.63 4.88 2jz8A14 HIS 83 HB2 -0.07 -0.04 -0.06 -0.04 3.26 3.05 2jz8A14 HIS 83 HB3 -0.04 -0.02 -0.13 -0.04 3.20 2.97 2jz8A14 HIS 83 HD2 -0.04 -0.02 -0.04 -0.04 6.97 6.83 2jz8A14 HIS 83 HE1 -0.09 -0.02 -0.03 -0.04 7.75 7.57 2jz8A14 HIS 84 H -0.07 0.34 0.09 -0.55 8.41 8.23 2jz8A14 HIS 84 HA 0.07 0.04 0.47 -0.75 4.63 4.46 2jz8A14 HIS 84 HB2 0.09 -0.22 -0.29 -0.04 3.26 2.81 2jz8A14 HIS 84 HB3 0.08 0.08 -0.35 -0.04 3.20 2.96 2jz8A14 HIS 84 HD2 0.09 -0.04 -0.74 -0.04 6.97 6.23 2jz8A14 HIS 84 HE1 0.03 0.00 -0.05 -0.04 7.75 7.69 2jz8A14 HIS 85 H 0.15 0.07 0.10 -0.55 8.41 8.18 2jz8A14 HIS 85 HA -0.10 0.24 0.88 -0.75 4.63 4.90 2jz8A14 HIS 85 HB2 -0.08 0.01 0.07 -0.04 3.26 3.23 2jz8A14 HIS 85 HB3 -0.15 -0.05 0.06 -0.04 3.20 3.02 2jz8A14 HIS 85 HD2 -0.08 0.03 0.06 -0.04 6.97 6.93 2jz8A14 HIS 85 HE1 -0.11 -0.00 -0.01 -0.04 7.75 7.59 2jz8A14 HIS 86 H 0.16 -0.13 0.14 -0.55 8.41 8.03 2jz8A14 HIS 86 HA 0.17 0.23 0.47 -0.75 4.63 4.75 2jz8A14 HIS 86 HB2 0.12 -0.05 0.08 -0.04 3.26 3.37 2jz8A14 HIS 86 HB3 0.17 0.03 -0.01 -0.04 3.20 3.35 2jz8A14 HIS 86 HD2 -0.00 0.08 0.17 -0.04 6.97 7.18 2jz8A14 HIS 86 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 2jz8A14 HIS 87 H 0.09 0.06 0.10 -0.55 8.41 8.12 2jz8A14 HIS 87 HA 0.04 0.19 0.17 -0.75 4.63 4.28 2jz8A14 HIS 87 HB2 0.01 0.04 0.08 -0.04 3.26 3.35 2jz8A14 HIS 87 HB3 0.01 0.18 -0.10 -0.04 3.20 3.24 2jz8A14 HIS 87 HD2 0.03 0.02 0.02 -0.04 6.97 7.00 2jz8A14 HIS 87 HE1 0.05 0.01 -0.02 -0.04 7.75 7.76