============================================================================= 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 -8.065 -13.839 4.731 -99.200 -91.000 HIS 8 0.900 -6.537 -1.987 -2.601 -99.200 -91.000 PHE 9 1.000 -3.319 3.220 2.659 -99.200 -91.000 TYR 15 0.840 -0.412 12.470 0.223 -99.200 -91.000 PHE 25 1.000 -0.273 -0.381 -0.179 -99.200 -91.000 PHE 34 1.000 7.971 0.576 -13.914 -99.200 -91.000 HIS 36 0.900 5.530 -3.655 -15.208 -99.200 -91.000 HIS 38 0.900 4.163 2.114 -9.648 -99.200 -91.000 PHE 40 1.000 7.994 -7.748 -4.461 -99.200 -91.000 TYR 53 0.840 11.227 1.314 -11.148 -99.200 -91.000 TYR 58 0.840 4.353 2.648 -0.022 -99.200 -91.000 TYR 60 0.840 4.275 -1.038 12.197 -99.200 -91.000 TYR 66 0.840 -1.560 -4.725 12.630 -99.200 -91.000 TYR 76 0.840 -7.604 3.961 -6.424 -99.200 -91.000 HIS 82 0.900 -8.123 13.696 -5.774 -99.200 -91.000 HIS 83 0.900 -11.715 19.329 -1.181 -99.200 -91.000 HIS 84 0.900 -12.514 18.546 -8.944 -99.200 -91.000 HIS 85 0.900 -19.738 21.448 -6.969 -99.200 -91.000 HIS 86 0.900 -14.992 24.128 -1.477 -99.200 -91.000 HIS 87 0.900 -24.662 25.821 -2.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A9 MET 1 HA -0.08 -0.08 0.18 -0.75 4.52 3.79 2jz8A9 MET 1 HB2 -0.10 -0.01 0.12 -0.04 2.15 2.12 2jz8A9 MET 1 HB3 -0.14 0.01 -0.01 -0.04 2.03 1.85 2jz8A9 MET 1 HG2 -0.05 -0.01 0.04 -0.04 2.63 2.57 2jz8A9 MET 1 HG3 -0.08 0.00 0.02 -0.04 2.56 2.46 2jz8A9 MET 1 HE3 -0.08 0.00 -0.02 -0.04 2.10 1.96 2jz8A9 ALA 2 H -0.09 0.14 -0.02 -0.55 8.40 7.89 2jz8A9 ALA 2 HA -0.20 0.20 0.92 -0.75 4.34 4.51 2jz8A9 ALA 2 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2jz8A9 ASP 3 H -0.51 0.34 -0.25 -0.55 8.40 7.44 2jz8A9 ASP 3 HA -0.07 0.00 0.39 -0.75 4.63 4.19 2jz8A9 ASP 3 HB2 -0.07 0.15 -0.02 -0.04 2.71 2.74 2jz8A9 ASP 3 HB3 -0.11 0.01 0.02 -0.04 2.70 2.57 2jz8A9 TYR 4 H 0.10 0.16 0.08 -0.55 8.29 8.08 2jz8A9 TYR 4 HA -0.01 0.25 0.77 -0.75 4.56 4.82 2jz8A9 TYR 4 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 2jz8A9 TYR 4 HB3 -0.01 0.02 0.15 -0.04 2.98 3.11 2jz8A9 TYR 4 HD2 -0.01 0.00 -0.02 -0.04 7.15 7.07 2jz8A9 TYR 4 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 2jz8A9 ASN 5 H 0.05 0.04 -0.20 -0.55 8.53 7.88 2jz8A9 ASN 5 HA 0.09 0.13 0.86 -0.75 4.76 5.08 2jz8A9 ASN 5 HB2 0.10 -0.04 0.02 -0.04 2.88 2.92 2jz8A9 ASN 5 HB3 0.09 -0.01 0.08 -0.04 2.79 2.91 2jz8A9 ASN 5 HD21 0.12 -0.05 -0.03 -0.04 7.03 7.03 2jz8A9 ASN 5 HD22 0.25 0.02 -0.03 -0.04 7.74 7.94 2jz8A9 ILE 6 H 0.02 0.10 0.13 -0.55 8.25 7.95 2jz8A9 ILE 6 HA 0.01 0.11 0.36 -0.75 4.18 3.91 2jz8A9 ILE 6 HB 0.15 0.09 0.08 -0.04 1.89 2.17 2jz8A9 ILE 6 HG12 -0.04 -0.06 0.14 -0.04 1.49 1.48 2jz8A9 ILE 6 HG13 -0.16 0.02 -0.06 -0.04 1.21 0.97 2jz8A9 ILE 6 HG23 0.06 0.02 0.05 -0.04 0.93 1.02 2jz8A9 ILE 6 HD13 -0.01 -0.01 0.06 -0.04 0.88 0.88 2jz8A9 PRO 7 HA -0.14 0.00 0.39 -0.51 4.44 4.19 2jz8A9 PRO 7 HB2 -0.45 -0.03 0.06 -0.04 2.28 1.82 2jz8A9 PRO 7 HB3 -0.24 0.03 0.06 -0.04 2.02 1.83 2jz8A9 PRO 7 HG2 0.05 0.10 0.11 -0.04 2.03 2.25 2jz8A9 PRO 7 HG3 -0.02 0.05 0.11 -0.04 2.03 2.13 2jz8A9 PRO 7 HD2 0.02 0.06 0.20 -0.04 3.68 3.93 2jz8A9 PRO 7 HD3 0.00 0.16 0.22 -0.04 3.65 4.00 2jz8A9 HIS 8 H -0.04 0.12 0.21 -0.55 8.41 8.16 2jz8A9 HIS 8 HA 0.04 0.15 0.79 -0.75 4.63 4.86 2jz8A9 HIS 8 HB2 0.07 0.07 0.17 -0.04 3.26 3.53 2jz8A9 HIS 8 HB3 0.13 0.01 0.08 -0.04 3.20 3.38 2jz8A9 HIS 8 HD2 0.01 -0.06 0.03 -0.04 6.97 6.91 2jz8A9 HIS 8 HE1 0.03 -0.05 -0.00 -0.04 7.75 7.68 2jz8A9 PHE 9 H 0.26 0.26 0.24 -0.55 8.34 8.55 2jz8A9 PHE 9 HA 0.16 -0.08 1.10 -0.75 4.62 5.04 2jz8A9 PHE 9 HB2 0.09 0.05 0.06 -0.04 3.15 3.31 2jz8A9 PHE 9 HB3 0.07 0.01 0.12 -0.04 3.06 3.22 2jz8A9 PHE 9 HD2 -0.36 -0.13 0.01 -0.04 7.28 6.76 2jz8A9 PHE 9 HE2 -0.36 0.02 -0.07 -0.04 7.38 6.94 2jz8A9 PHE 9 HZ -0.13 0.05 -0.04 -0.04 7.32 7.16 2jz8A9 GLN 10 H 0.36 -0.07 0.04 -0.55 8.47 8.25 2jz8A9 GLN 10 HA 0.32 0.26 0.90 -0.75 4.36 5.08 2jz8A9 GLN 10 HB2 0.40 0.04 0.03 -0.04 2.15 2.58 2jz8A9 GLN 10 HB3 0.61 -0.04 -0.19 -0.04 2.02 2.36 2jz8A9 GLN 10 HG2 0.26 -0.13 -0.79 -0.04 2.40 1.70 2jz8A9 GLN 10 HG3 0.29 0.14 -0.22 -0.04 2.39 2.55 2jz8A9 GLN 10 HE21 0.17 0.05 -0.10 -0.04 6.97 7.06 2jz8A9 GLN 10 HE22 0.24 0.08 -0.16 -0.04 7.69 7.81 2jz8A9 ASN 11 H 0.25 0.26 0.12 -0.55 8.53 8.62 2jz8A9 ASN 11 HA 0.23 0.09 0.90 -0.75 4.76 5.22 2jz8A9 ASN 11 HB2 0.10 0.12 0.06 -0.04 2.88 3.12 2jz8A9 ASN 11 HB3 -0.01 -0.07 -0.08 -0.04 2.79 2.59 2jz8A9 ASN 11 HD21 0.15 0.28 0.00 -0.04 7.03 7.43 2jz8A9 ASN 11 HD22 0.18 -0.05 -0.09 -0.04 7.74 7.74 2jz8A9 ASP 12 H -0.07 0.10 0.12 -0.55 8.40 8.01 2jz8A9 ASP 12 HA -0.40 0.18 0.71 -0.75 4.63 4.36 2jz8A9 ASP 12 HB2 -0.25 0.11 0.14 -0.04 2.71 2.67 2jz8A9 ASP 12 HB3 -0.20 -0.11 0.17 -0.04 2.70 2.51 2jz8A9 LEU 13 H -0.33 -0.13 0.10 -0.55 8.37 7.46 2jz8A9 LEU 13 HA -0.09 0.26 0.88 -0.75 4.35 4.64 2jz8A9 LEU 13 HB2 -0.11 0.04 0.06 -0.04 1.64 1.59 2jz8A9 LEU 13 HB3 -0.14 -0.00 -0.05 -0.04 1.64 1.42 2jz8A9 LEU 13 HG -0.33 0.14 -0.23 -0.04 1.64 1.18 2jz8A9 LEU 13 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.73 2jz8A9 LEU 13 HD23 -0.36 -0.05 0.01 -0.04 0.89 0.45 2jz8A9 GLY 14 H -0.40 -0.26 0.00 -0.55 8.43 7.23 2jz8A9 GLY 14 HA2 -0.09 -0.03 0.35 -0.51 4.01 3.74 2jz8A9 GLY 14 HA3 -0.08 0.32 0.86 -0.51 4.01 4.59 2jz8A9 TYR 15 H -0.00 0.09 0.10 -0.55 8.29 7.93 2jz8A9 TYR 15 HA -0.03 0.12 0.62 -0.75 4.56 4.52 2jz8A9 TYR 15 HB2 -0.07 0.03 -0.05 -0.04 3.06 2.92 2jz8A9 TYR 15 HB3 -0.07 -0.00 -0.03 -0.04 2.98 2.84 2jz8A9 TYR 15 HD2 -0.02 0.03 0.02 -0.04 7.15 7.14 2jz8A9 TYR 15 HE2 0.00 0.10 -0.06 -0.04 6.85 6.85 2jz8A9 LYS 16 H 0.08 0.07 0.13 -0.55 8.42 8.15 2jz8A9 LYS 16 HA -0.01 0.45 0.67 -0.75 4.32 4.67 2jz8A9 LYS 16 HB2 -0.00 0.04 0.07 -0.04 1.87 1.94 2jz8A9 LYS 16 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.73 2jz8A9 LYS 16 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2jz8A9 LYS 16 HG3 -0.02 -0.08 -0.08 -0.04 1.46 1.24 2jz8A9 LYS 16 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.60 2jz8A9 LYS 16 HD3 -0.02 0.32 0.12 -0.04 1.68 2.07 2jz8A9 LYS 16 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2jz8A9 LYS 16 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.87 2jz8A9 ILE 17 H -0.01 0.07 -0.01 -0.55 8.25 7.76 2jz8A9 ILE 17 HA -0.11 0.08 0.63 -0.75 4.18 4.02 2jz8A9 ILE 17 HB -0.05 -0.05 0.10 -0.04 1.89 1.85 2jz8A9 ILE 17 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.34 2jz8A9 ILE 17 HG13 -0.04 -0.09 -0.42 -0.04 1.21 0.62 2jz8A9 ILE 17 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.68 2jz8A9 ILE 17 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 2jz8A9 ILE 18 H -0.27 0.33 -0.57 -0.55 8.25 7.19 2jz8A9 ILE 18 HA -0.22 0.08 0.97 -0.75 4.18 4.26 2jz8A9 ILE 18 HB -0.45 0.13 -0.02 -0.04 1.89 1.51 2jz8A9 ILE 18 HG12 -0.19 -0.00 -0.15 -0.04 1.49 1.11 2jz8A9 ILE 18 HG13 -0.10 -0.03 -0.35 -0.04 1.21 0.69 2jz8A9 ILE 18 HG23 -0.29 -0.02 -0.20 -0.04 0.93 0.38 2jz8A9 ILE 18 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 2jz8A9 GLU 19 H -0.20 0.11 0.16 -0.55 8.60 8.13 2jz8A9 GLU 19 HA -0.06 0.12 0.88 -0.75 4.29 4.47 2jz8A9 GLU 19 HB2 -0.13 -0.06 -0.00 -0.04 2.09 1.85 2jz8A9 GLU 19 HB3 -0.09 0.10 0.01 -0.04 1.99 1.97 2jz8A9 GLU 19 HG2 -0.07 0.03 -0.08 -0.04 2.34 2.18 2jz8A9 GLU 19 HG3 -0.11 -0.02 -0.10 -0.04 2.34 2.07 2jz8A9 ILE 20 H -0.00 0.57 0.23 -0.55 8.25 8.49 2jz8A9 ILE 20 HA -0.13 0.13 0.92 -0.75 4.18 4.35 2jz8A9 ILE 20 HB 0.02 -0.10 0.08 -0.04 1.89 1.84 2jz8A9 ILE 20 HG12 0.10 -0.07 -0.12 -0.04 1.49 1.36 2jz8A9 ILE 20 HG13 0.11 0.16 -0.17 -0.04 1.21 1.27 2jz8A9 ILE 20 HG23 -0.41 -0.01 -0.26 -0.04 0.93 0.22 2jz8A9 ILE 20 HD13 0.10 -0.02 -0.17 -0.04 0.88 0.75 2jz8A9 GLY 21 H 0.06 0.40 0.20 -0.55 8.43 8.54 2jz8A9 GLY 21 HA2 0.19 0.12 0.55 -0.51 4.01 4.36 2jz8A9 GLY 21 HA3 0.06 0.33 0.10 -0.51 4.01 3.99 2jz8A9 VAL 22 H 0.13 0.04 -0.14 -0.55 8.24 7.71 2jz8A9 VAL 22 HA 0.21 0.17 0.89 -0.75 4.13 4.65 2jz8A9 VAL 22 HB 0.17 0.08 0.07 -0.04 2.12 2.40 2jz8A9 VAL 22 HG13 0.12 -0.01 -0.10 -0.04 0.97 0.94 2jz8A9 VAL 22 HG23 0.11 -0.08 0.07 -0.04 0.95 1.01 2jz8A9 LYS 23 H 0.03 0.16 0.11 -0.55 8.42 8.16 2jz8A9 LYS 23 HA -0.02 0.22 0.52 -0.75 4.32 4.29 2jz8A9 LYS 23 HB2 -0.07 -0.01 0.05 -0.04 1.87 1.79 2jz8A9 LYS 23 HB3 -0.08 0.03 0.15 -0.04 1.79 1.85 2jz8A9 LYS 23 HG2 -0.61 0.04 -0.13 -0.04 1.46 0.72 2jz8A9 LYS 23 HG3 -0.50 0.00 -0.07 -0.04 1.46 0.84 2jz8A9 LYS 23 HD2 -0.62 -0.01 -0.03 -0.04 1.69 0.99 2jz8A9 LYS 23 HD3 -0.19 -0.02 0.00 -0.04 1.68 1.43 2jz8A9 LYS 23 HE2 -0.08 0.12 0.09 -0.04 2.99 3.08 2jz8A9 LYS 23 HE3 -0.12 -0.06 0.03 -0.04 2.99 2.81 2jz8A9 GLU 24 H 0.07 0.06 -0.22 -0.55 8.60 7.97 2jz8A9 GLU 24 HA 0.06 0.30 0.97 -0.75 4.29 4.87 2jz8A9 GLU 24 HB2 0.04 -0.03 0.12 -0.04 2.09 2.19 2jz8A9 GLU 24 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 2jz8A9 GLU 24 HG2 0.01 0.00 -0.04 -0.04 2.34 2.28 2jz8A9 GLU 24 HG3 0.03 0.04 -0.06 -0.04 2.34 2.31 2jz8A9 PHE 25 H 0.09 0.63 0.16 -0.55 8.34 8.66 2jz8A9 PHE 25 HA -0.05 0.08 0.60 -0.75 4.62 4.50 2jz8A9 PHE 25 HB2 0.01 0.08 -0.23 -0.04 3.15 2.97 2jz8A9 PHE 25 HB3 -0.13 -0.02 -0.12 -0.04 3.06 2.74 2jz8A9 PHE 25 HD2 -0.36 -0.04 -0.14 -0.04 7.28 6.71 2jz8A9 PHE 25 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.21 2jz8A9 PHE 25 HZ 0.14 -0.16 0.11 -0.04 7.32 7.37 2jz8A9 MET 26 H -0.72 0.20 0.10 -0.55 8.47 7.51 2jz8A9 MET 26 HA -0.23 -0.02 1.00 -0.75 4.52 4.51 2jz8A9 MET 26 HB2 -0.10 -0.04 -0.03 -0.04 2.15 1.94 2jz8A9 MET 26 HB3 -0.26 0.02 -0.00 -0.04 2.03 1.75 2jz8A9 MET 26 HG2 -0.07 0.18 -0.40 -0.04 2.63 2.30 2jz8A9 MET 26 HG3 0.06 -0.08 -0.36 -0.04 2.56 2.14 2jz8A9 MET 26 HE3 0.17 -0.03 -0.22 -0.04 2.10 1.99 2jz8A9 CYS 27 H -0.18 0.54 0.22 -0.55 8.50 8.53 2jz8A9 CYS 27 HA -0.09 -0.01 0.37 -0.75 4.58 4.08 2jz8A9 CYS 27 HB2 0.13 -0.03 0.05 -0.04 2.97 3.08 2jz8A9 CYS 27 HB3 0.07 0.04 0.24 -0.04 2.97 3.28 2jz8A9 VAL 28 H -0.03 0.12 0.14 -0.55 8.24 7.92 2jz8A9 VAL 28 HA -0.10 0.12 0.78 -0.75 4.13 4.18 2jz8A9 VAL 28 HB -0.04 -0.10 0.27 -0.04 2.12 2.22 2jz8A9 VAL 28 HG13 -0.14 0.01 -0.04 -0.04 0.97 0.76 2jz8A9 VAL 28 HG23 -0.03 0.03 0.05 -0.04 0.95 0.96 2jz8A9 GLY 29 H -0.06 0.21 0.12 -0.55 8.43 8.15 2jz8A9 GLY 29 HA2 -0.27 0.21 0.75 -0.51 4.01 4.20 2jz8A9 GLY 29 HA3 -0.08 0.04 0.17 -0.51 4.01 3.62 2jz8A9 ALA 30 H -0.06 0.26 -0.11 -0.55 8.40 7.94 2jz8A9 ALA 30 HA 0.06 0.12 0.69 -0.75 4.34 4.46 2jz8A9 ALA 30 HB3 0.07 0.00 -0.07 -0.04 1.41 1.37 2jz8A9 THR 31 H 0.08 0.15 0.04 -0.55 8.28 8.00 2jz8A9 THR 31 HA 0.05 0.20 0.96 -0.75 4.39 4.85 2jz8A9 THR 31 HB 0.10 -0.07 0.20 -0.04 4.32 4.51 2jz8A9 THR 31 HG23 0.05 -0.00 -0.00 -0.04 1.22 1.23 2jz8A9 GLN 32 H 0.07 0.20 -0.21 -0.55 8.47 7.98 2jz8A9 GLN 32 HA 0.08 0.02 0.28 -0.75 4.36 4.00 2jz8A9 GLN 32 HB2 0.11 0.20 -0.08 -0.04 2.15 2.33 2jz8A9 GLN 32 HB3 0.08 0.05 0.09 -0.04 2.02 2.20 2jz8A9 GLN 32 HG2 0.06 -0.09 -0.31 -0.04 2.40 2.02 2jz8A9 GLN 32 HG3 0.06 -0.00 -0.10 -0.04 2.39 2.31 2jz8A9 GLN 32 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 2jz8A9 GLN 32 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 2jz8A9 PRO 33 HA 0.26 0.14 0.62 -0.51 4.44 4.95 2jz8A9 PRO 33 HB2 0.05 -0.07 -0.02 -0.04 2.28 2.21 2jz8A9 PRO 33 HB3 0.08 0.08 0.04 -0.04 2.02 2.18 2jz8A9 PRO 33 HG2 0.05 0.04 0.06 -0.04 2.03 2.14 2jz8A9 PRO 33 HG3 0.07 0.05 0.02 -0.04 2.03 2.13 2jz8A9 PRO 33 HD2 0.07 0.11 0.21 -0.04 3.68 4.03 2jz8A9 PRO 33 HD3 0.07 0.08 0.17 -0.04 3.65 3.93 2jz8A9 PHE 34 H 0.24 0.26 0.05 -0.55 8.34 8.33 2jz8A9 PHE 34 HA -0.24 0.18 0.72 -0.75 4.62 4.52 2jz8A9 PHE 34 HB2 -1.02 0.02 0.03 -0.04 3.15 2.14 2jz8A9 PHE 34 HB3 -0.60 0.26 0.07 -0.04 3.06 2.75 2jz8A9 PHE 34 HD2 -0.52 0.13 0.03 -0.04 7.28 6.87 2jz8A9 PHE 34 HE2 -0.37 -0.01 0.02 -0.04 7.38 6.97 2jz8A9 PHE 34 HZ -0.66 -0.04 0.01 -0.04 7.32 6.59 2jz8A9 ASP 35 H -0.06 0.09 -0.67 -0.55 8.40 7.21 2jz8A9 ASP 35 HA -0.06 -0.02 0.31 -0.75 4.63 4.10 2jz8A9 ASP 35 HB2 -0.19 -0.03 -0.09 -0.04 2.71 2.36 2jz8A9 ASP 35 HB3 -0.35 0.23 0.29 -0.04 2.70 2.84 2jz8A9 HIS 36 H -0.59 0.76 -0.09 -0.55 8.41 7.94 2jz8A9 HIS 36 HA 0.01 0.15 0.82 -0.75 4.63 4.86 2jz8A9 HIS 36 HB2 0.02 0.02 0.15 -0.04 3.26 3.42 2jz8A9 HIS 36 HB3 -0.03 -0.07 0.04 -0.04 3.20 3.09 2jz8A9 HIS 36 HD2 -0.21 -0.09 0.06 -0.04 6.97 6.68 2jz8A9 HIS 36 HE1 0.18 -0.07 0.02 -0.04 7.75 7.84 2jz8A9 PRO 37 HA 0.16 0.01 0.43 -0.51 4.44 4.53 2jz8A9 PRO 37 HB2 0.16 0.12 -0.05 -0.04 2.28 2.46 2jz8A9 PRO 37 HB3 0.10 -0.01 0.10 -0.04 2.02 2.16 2jz8A9 PRO 37 HG2 0.16 0.03 0.09 -0.04 2.03 2.26 2jz8A9 PRO 37 HG3 0.09 0.01 0.08 -0.04 2.03 2.17 2jz8A9 PRO 37 HD2 0.19 0.06 0.24 -0.04 3.68 4.13 2jz8A9 PRO 37 HD3 0.11 0.12 0.13 -0.04 3.65 3.97 2jz8A9 HIS 38 H 0.25 0.19 0.19 -0.55 8.41 8.50 2jz8A9 HIS 38 HA 0.04 0.11 0.48 -0.75 4.63 4.52 2jz8A9 HIS 38 HB2 0.02 0.50 0.17 -0.04 3.26 3.90 2jz8A9 HIS 38 HB3 0.00 -0.45 0.30 -0.04 3.20 3.01 2jz8A9 HIS 38 HD2 0.06 -0.06 0.07 -0.04 6.97 7.00 2jz8A9 HIS 38 HE1 0.04 0.09 -0.05 -0.04 7.75 7.79 2jz8A9 ILE 39 H 0.16 0.12 0.20 -0.55 8.25 8.18 2jz8A9 ILE 39 HA -0.03 0.19 0.78 -0.75 4.18 4.37 2jz8A9 ILE 39 HB -0.03 -0.07 0.11 -0.04 1.89 1.86 2jz8A9 ILE 39 HG12 0.05 -0.02 0.01 -0.04 1.49 1.48 2jz8A9 ILE 39 HG13 0.03 -0.09 0.06 -0.04 1.21 1.18 2jz8A9 ILE 39 HG23 -0.32 0.06 0.06 -0.04 0.93 0.69 2jz8A9 ILE 39 HD13 0.06 0.05 -0.05 -0.04 0.88 0.90 2jz8A9 PHE 40 H -0.55 0.15 0.18 -0.55 8.34 7.58 2jz8A9 PHE 40 HA -0.10 0.01 0.74 -0.75 4.62 4.51 2jz8A9 PHE 40 HB2 -0.04 0.03 -0.09 -0.04 3.15 3.00 2jz8A9 PHE 40 HB3 -0.04 0.05 0.01 -0.04 3.06 3.03 2jz8A9 PHE 40 HD2 0.00 0.02 -0.10 -0.04 7.28 7.16 2jz8A9 PHE 40 HE2 0.02 0.01 0.02 -0.04 7.38 7.39 2jz8A9 PHE 40 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 2jz8A9 ILE 41 H 0.02 0.38 0.17 -0.55 8.25 8.26 2jz8A9 ILE 41 HA 0.04 0.13 0.94 -0.75 4.18 4.53 2jz8A9 ILE 41 HB -0.12 0.38 0.21 -0.04 1.89 2.33 2jz8A9 ILE 41 HG12 0.10 -0.03 -0.24 -0.04 1.49 1.28 2jz8A9 ILE 41 HG13 0.04 0.02 -0.22 -0.04 1.21 1.01 2jz8A9 ILE 41 HG23 0.07 -0.02 -0.24 -0.04 0.93 0.70 2jz8A9 ILE 41 HD13 -0.09 -0.06 -0.41 -0.04 0.88 0.27 2jz8A9 ASP 42 H 0.12 0.22 0.06 -0.55 8.40 8.26 2jz8A9 ASP 42 HA 0.07 0.24 0.97 -0.75 4.63 5.15 2jz8A9 ASP 42 HB2 0.13 -0.03 0.14 -0.04 2.71 2.92 2jz8A9 ASP 42 HB3 0.06 0.02 -0.01 -0.04 2.70 2.73 2jz8A9 MET 43 H 0.04 0.66 0.12 -0.55 8.47 8.74 2jz8A9 MET 43 HA 0.05 0.02 0.60 -0.75 4.52 4.43 2jz8A9 MET 43 HB2 -0.00 -0.03 0.25 -0.04 2.15 2.33 2jz8A9 MET 43 HB3 0.03 0.17 0.20 -0.04 2.03 2.39 2jz8A9 MET 43 HG2 0.07 -0.10 -0.32 -0.04 2.63 2.25 2jz8A9 MET 43 HG3 0.06 0.09 -0.10 -0.04 2.56 2.57 2jz8A9 MET 43 HE3 0.15 0.02 -0.24 -0.04 2.10 1.98 2jz8A9 GLY 44 H 0.04 0.37 -0.17 -0.55 8.43 8.12 2jz8A9 GLY 44 HA2 0.02 0.17 0.67 -0.51 4.01 4.36 2jz8A9 GLY 44 HA3 0.03 -0.03 0.26 -0.51 4.01 3.76 2jz8A9 SER 45 H 0.03 0.02 0.13 -0.55 8.46 8.10 2jz8A9 SER 45 HA 0.02 0.13 0.58 -0.75 4.49 4.48 2jz8A9 SER 45 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 2jz8A9 SER 45 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 2jz8A9 THR 46 H 0.03 0.01 0.07 -0.55 8.28 7.84 2jz8A9 THR 46 HA 0.03 0.24 0.79 -0.75 4.39 4.70 2jz8A9 THR 46 HB 0.04 -0.17 0.22 -0.04 4.32 4.36 2jz8A9 THR 46 HG23 0.02 0.00 -0.02 -0.04 1.22 1.19 2jz8A9 ASP 47 H 0.05 0.15 0.15 -0.55 8.40 8.20 2jz8A9 ASP 47 HA 0.09 0.25 0.82 -0.75 4.63 5.03 2jz8A9 ASP 47 HB2 0.10 -0.02 0.09 -0.04 2.71 2.84 2jz8A9 ASP 47 HB3 0.25 0.06 0.19 -0.04 2.70 3.16 2jz8A9 GLU 48 H 0.06 0.02 -0.12 -0.55 8.60 8.01 2jz8A9 GLU 48 HA 0.08 0.28 1.01 -0.75 4.29 4.91 2jz8A9 GLU 48 HB2 0.03 0.03 -0.08 -0.04 2.09 2.04 2jz8A9 GLU 48 HB3 0.04 0.05 -0.08 -0.04 1.99 1.96 2jz8A9 GLU 48 HG2 0.03 -0.16 0.08 -0.04 2.34 2.26 2jz8A9 GLU 48 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 2jz8A9 LYS 49 H 0.11 0.82 0.25 -0.55 8.42 9.04 2jz8A9 LYS 49 HA 0.05 0.12 0.76 -0.75 4.32 4.49 2jz8A9 LYS 49 HB2 0.11 0.07 -0.10 -0.04 1.87 1.91 2jz8A9 LYS 49 HB3 0.08 0.01 -0.03 -0.04 1.79 1.82 2jz8A9 LYS 49 HG2 0.06 0.02 -0.40 -0.04 1.46 1.09 2jz8A9 LYS 49 HG3 0.06 0.01 -0.21 -0.04 1.46 1.27 2jz8A9 LYS 49 HD2 0.02 0.01 0.11 -0.04 1.69 1.80 2jz8A9 LYS 49 HD3 0.03 0.04 0.20 -0.04 1.68 1.91 2jz8A9 LYS 49 HE2 0.03 -0.11 0.11 -0.04 2.99 2.99 2jz8A9 LYS 49 HE3 0.04 0.10 0.13 -0.04 2.99 3.22 2jz8A9 ILE 50 H 0.05 0.26 0.16 -0.55 8.25 8.17 2jz8A9 ILE 50 HA 0.12 0.05 0.86 -0.75 4.18 4.45 2jz8A9 ILE 50 HB 0.01 0.04 -0.17 -0.04 1.89 1.72 2jz8A9 ILE 50 HG12 -0.01 0.10 -0.14 -0.04 1.49 1.40 2jz8A9 ILE 50 HG13 -0.03 -0.14 0.09 -0.04 1.21 1.09 2jz8A9 ILE 50 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 2jz8A9 ILE 50 HD13 -0.03 0.03 -0.02 -0.04 0.88 0.82 2jz8A9 CYS 51 H 0.12 0.08 -0.02 -0.55 8.50 8.13 2jz8A9 CYS 51 HA 0.02 0.26 0.84 -0.75 4.58 4.95 2jz8A9 CYS 51 HB2 0.25 0.07 -0.03 -0.04 2.97 3.21 2jz8A9 CYS 51 HB3 0.20 -0.06 -0.00 -0.04 2.97 3.07 2jz8A9 PRO 52 HA -0.19 0.06 0.34 -0.51 4.44 4.15 2jz8A9 PRO 52 HB2 -0.83 0.03 0.06 -0.04 2.28 1.50 2jz8A9 PRO 52 HB3 -0.38 0.05 0.08 -0.04 2.02 1.73 2jz8A9 PRO 52 HG2 -0.23 0.06 0.10 -0.04 2.03 1.92 2jz8A9 PRO 52 HG3 -0.17 0.05 0.08 -0.04 2.03 1.95 2jz8A9 PRO 52 HD2 -0.13 0.07 0.22 -0.04 3.68 3.80 2jz8A9 PRO 52 HD3 -0.09 0.43 0.22 -0.04 3.65 4.18 2jz8A9 TYR 53 H -0.26 0.11 -0.26 -0.55 8.29 7.33 2jz8A9 TYR 53 HA -0.14 0.19 0.76 -0.75 4.56 4.62 2jz8A9 TYR 53 HB2 -0.53 -0.05 0.19 -0.04 3.06 2.62 2jz8A9 TYR 53 HB3 -0.59 0.11 0.10 -0.04 2.98 2.56 2jz8A9 TYR 53 HD2 -0.36 0.01 0.00 -0.04 7.15 6.77 2jz8A9 TYR 53 HE2 -0.09 0.01 -0.01 -0.04 6.85 6.71 2jz8A9 CYS 54 H 0.01 0.38 -0.18 -0.55 8.50 8.16 2jz8A9 CYS 54 HA 0.09 0.05 0.23 -0.75 4.58 4.19 2jz8A9 CYS 54 HB2 0.14 -0.07 -0.06 -0.04 2.97 2.94 2jz8A9 CYS 54 HB3 0.07 -0.00 -0.17 -0.04 2.97 2.83 2jz8A9 SER 55 H -0.00 0.52 0.04 -0.55 8.46 8.48 2jz8A9 SER 55 HA -0.03 -0.14 0.39 -0.75 4.49 3.96 2jz8A9 SER 55 HB2 -0.03 -0.03 0.16 -0.04 3.95 4.01 2jz8A9 SER 55 HB3 -0.03 -0.02 0.11 -0.04 3.93 3.95 2jz8A9 THR 56 H -0.08 -0.07 0.02 -0.55 8.28 7.60 2jz8A9 THR 56 HA -0.12 0.29 0.36 -0.75 4.39 4.17 2jz8A9 THR 56 HB -0.28 -0.11 -0.06 -0.04 4.32 3.84 2jz8A9 THR 56 HG23 -0.12 0.06 -0.12 -0.04 1.22 0.99 2jz8A9 LEU 57 H -0.11 0.48 0.18 -0.55 8.37 8.37 2jz8A9 LEU 57 HA -0.06 -0.08 0.36 -0.75 4.35 3.82 2jz8A9 LEU 57 HB2 -0.05 0.01 0.13 -0.04 1.64 1.69 2jz8A9 LEU 57 HB3 -0.06 -0.04 0.12 -0.04 1.64 1.62 2jz8A9 LEU 57 HG 0.01 -0.01 -0.28 -0.04 1.64 1.32 2jz8A9 LEU 57 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2jz8A9 LEU 57 HD23 0.01 0.01 -0.44 -0.04 0.89 0.43 2jz8A9 TYR 58 H 0.12 0.23 0.29 -0.55 8.29 8.38 2jz8A9 TYR 58 HA -0.01 0.68 0.90 -0.75 4.56 5.38 2jz8A9 TYR 58 HB2 0.08 -0.10 0.13 -0.04 3.06 3.14 2jz8A9 TYR 58 HB3 0.07 0.02 -0.00 -0.04 2.98 3.03 2jz8A9 TYR 58 HD2 0.04 -0.04 -0.12 -0.04 7.15 6.98 2jz8A9 TYR 58 HE2 0.17 -0.08 -0.12 -0.04 6.85 6.78 2jz8A9 ARG 59 H 0.02 0.42 0.28 -0.55 8.46 8.63 2jz8A9 ARG 59 HA 0.08 0.13 1.08 -0.75 4.34 4.88 2jz8A9 ARG 59 HB2 -0.00 -0.04 -0.17 -0.04 1.90 1.65 2jz8A9 ARG 59 HB3 -0.03 -0.04 -0.00 -0.04 1.80 1.69 2jz8A9 ARG 59 HG2 -0.02 0.07 -0.37 -0.04 1.67 1.32 2jz8A9 ARG 59 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 2jz8A9 ARG 59 HD2 -0.02 -0.00 -0.10 -0.04 3.22 3.05 2jz8A9 ARG 59 HD3 -0.02 -0.04 -0.10 -0.04 3.22 3.02 2jz8A9 TYR 60 H 0.16 0.69 0.36 -0.55 8.29 8.95 2jz8A9 TYR 60 HA -0.03 0.32 0.96 -0.75 4.56 5.06 2jz8A9 TYR 60 HB2 0.01 0.02 -0.04 -0.04 3.06 3.01 2jz8A9 TYR 60 HB3 0.01 0.04 0.21 -0.04 2.98 3.19 2jz8A9 TYR 60 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.03 2jz8A9 TYR 60 HE2 -0.14 0.05 -0.05 -0.04 6.85 6.66 2jz8A9 ASP 61 H -0.46 0.31 0.17 -0.55 8.40 7.87 2jz8A9 ASP 61 HA -0.30 0.25 0.94 -0.75 4.63 4.77 2jz8A9 ASP 61 HB2 -0.15 0.06 -0.14 -0.04 2.71 2.44 2jz8A9 ASP 61 HB3 -0.21 -0.03 0.06 -0.04 2.70 2.48 2jz8A9 PRO 62 HA -0.30 0.14 0.31 -0.51 4.44 4.08 2jz8A9 PRO 62 HB2 -0.10 0.01 -0.03 -0.04 2.28 2.12 2jz8A9 PRO 62 HB3 -0.07 0.04 0.10 -0.04 2.02 2.06 2jz8A9 PRO 62 HG2 -0.07 0.03 0.06 -0.04 2.03 2.00 2jz8A9 PRO 62 HG3 -0.08 0.07 0.05 -0.04 2.03 2.03 2jz8A9 PRO 62 HD2 -0.15 0.07 0.17 -0.04 3.68 3.73 2jz8A9 PRO 62 HD3 -0.20 0.23 0.22 -0.04 3.65 3.86 2jz8A9 SER 63 H -0.20 0.00 -0.66 -0.55 8.46 7.06 2jz8A9 SER 63 HA -0.09 0.15 0.68 -0.75 4.49 4.48 2jz8A9 SER 63 HB2 -0.10 0.02 -0.08 -0.04 3.95 3.75 2jz8A9 SER 63 HB3 -0.07 0.00 0.06 -0.04 3.93 3.88 2jz8A9 LEU 64 H -0.25 0.47 -0.14 -0.55 8.37 7.90 2jz8A9 LEU 64 HA -0.09 0.02 0.65 -0.75 4.35 4.17 2jz8A9 LEU 64 HB2 -0.22 0.11 0.14 -0.04 1.64 1.63 2jz8A9 LEU 64 HB3 -0.08 0.05 -0.19 -0.04 1.64 1.38 2jz8A9 LEU 64 HG -0.14 -0.14 -0.09 -0.04 1.64 1.23 2jz8A9 LEU 64 HD13 -0.11 -0.03 -0.21 -0.04 0.93 0.54 2jz8A9 LEU 64 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.66 2jz8A9 SER 65 H -0.05 0.09 0.17 -0.55 8.46 8.12 2jz8A9 SER 65 HA -0.14 0.24 0.71 -0.75 4.49 4.55 2jz8A9 SER 65 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 2jz8A9 SER 65 HB3 0.03 -0.05 0.16 -0.04 3.93 4.03 2jz8A9 TYR 66 H 0.02 0.16 0.17 -0.55 8.29 8.08 2jz8A9 TYR 66 HA 0.08 0.17 0.12 -0.75 4.56 4.17 2jz8A9 TYR 66 HB2 0.02 -0.04 0.08 -0.04 3.06 3.09 2jz8A9 TYR 66 HB3 0.03 0.02 0.04 -0.04 2.98 3.03 2jz8A9 TYR 66 HD2 0.02 -0.05 0.07 -0.04 7.15 7.15 2jz8A9 TYR 66 HE2 -0.03 -0.04 0.06 -0.04 6.85 6.80 2jz8A9 ASN 67 H 0.12 -0.02 -0.34 -0.55 8.53 7.75 2jz8A9 ASN 67 HA 0.09 0.17 0.58 -0.75 4.76 4.84 2jz8A9 ASN 67 HB2 0.06 -0.04 0.01 -0.04 2.88 2.86 2jz8A9 ASN 67 HB3 0.05 0.02 0.10 -0.04 2.79 2.92 2jz8A9 ASN 67 HD21 0.03 0.00 0.01 -0.04 7.03 7.03 2jz8A9 ASN 67 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2jz8A9 GLN 68 H 0.06 0.42 -0.49 -0.55 8.47 7.90 2jz8A9 GLN 68 HA 0.03 0.17 0.73 -0.75 4.36 4.53 2jz8A9 GLN 68 HB2 -0.02 0.06 0.08 -0.04 2.15 2.24 2jz8A9 GLN 68 HB3 -0.03 0.03 0.11 -0.04 2.02 2.10 2jz8A9 GLN 68 HG2 0.01 -0.15 -0.09 -0.04 2.40 2.13 2jz8A9 GLN 68 HG3 -0.02 0.03 0.06 -0.04 2.39 2.42 2jz8A9 GLN 68 HE21 -0.02 0.02 0.01 -0.04 6.97 6.93 2jz8A9 GLN 68 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.63 2jz8A9 THR 69 H -0.03 0.18 0.11 -0.55 8.28 7.98 2jz8A9 THR 69 HA -0.12 0.06 0.55 -0.75 4.39 4.13 2jz8A9 THR 69 HB 0.01 0.09 -0.17 -0.04 4.32 4.21 2jz8A9 THR 69 HG23 0.03 0.06 -0.07 -0.04 1.22 1.20 2jz8A9 ASN 70 H -0.31 0.11 0.21 -0.55 8.53 7.99 2jz8A9 ASN 70 HA -0.16 0.15 0.77 -0.75 4.76 4.77 2jz8A9 ASN 70 HB2 -0.24 0.04 0.25 -0.04 2.88 2.89 2jz8A9 ASN 70 HB3 -0.25 -0.10 0.25 -0.04 2.79 2.65 2jz8A9 ASN 70 HD21 -0.66 -0.03 -0.01 -0.04 7.03 6.28 2jz8A9 ASN 70 HD22 -0.40 0.06 0.11 -0.04 7.74 7.46 2jz8A9 PRO 71 HA -0.08 -0.02 0.36 -0.51 4.44 4.19 2jz8A9 PRO 71 HB2 -0.12 0.12 -0.05 -0.04 2.28 2.19 2jz8A9 PRO 71 HB3 -0.07 0.01 0.14 -0.04 2.02 2.07 2jz8A9 PRO 71 HG2 -0.25 0.01 0.09 -0.04 2.03 1.84 2jz8A9 PRO 71 HG3 -0.10 0.05 0.11 -0.04 2.03 2.05 2jz8A9 PRO 71 HD2 -0.19 0.06 0.29 -0.04 3.68 3.80 2jz8A9 PRO 71 HD3 -0.11 0.14 0.20 -0.04 3.65 3.84 2jz8A9 THR 72 H -0.04 0.06 0.17 -0.55 8.28 7.92 2jz8A9 THR 72 HA -0.01 0.03 0.43 -0.75 4.39 4.09 2jz8A9 THR 72 HB -0.01 0.00 0.09 -0.04 4.32 4.36 2jz8A9 THR 72 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 2jz8A9 GLY 73 H 0.05 0.16 0.21 -0.55 8.43 8.30 2jz8A9 GLY 73 HA2 0.11 0.02 0.37 -0.51 4.01 4.00 2jz8A9 GLY 73 HA3 0.22 0.13 0.69 -0.51 4.01 4.54 2jz8A9 CYS 74 H 0.07 0.05 0.12 -0.55 8.50 8.20 2jz8A9 CYS 74 HA 0.26 0.32 0.78 -0.75 4.58 5.19 2jz8A9 CYS 74 HB2 0.33 -0.32 0.30 -0.04 2.97 3.24 2jz8A9 CYS 74 HB3 0.05 0.12 0.10 -0.04 2.97 3.20 2jz8A9 LEU 75 H 0.46 0.08 0.23 -0.55 8.37 8.59 2jz8A9 LEU 75 HA 0.11 0.26 0.55 -0.75 4.35 4.52 2jz8A9 LEU 75 HB2 0.10 0.23 0.30 -0.04 1.64 2.24 2jz8A9 LEU 75 HB3 0.06 -0.01 0.08 -0.04 1.64 1.73 2jz8A9 LEU 75 HG 0.07 0.00 -0.01 -0.04 1.64 1.67 2jz8A9 LEU 75 HD13 0.10 0.01 0.02 -0.04 0.93 1.03 2jz8A9 LEU 75 HD23 0.15 -0.04 -0.17 -0.04 0.89 0.79 2jz8A9 TYR 76 H 0.18 0.71 -0.14 -0.55 8.29 8.50 2jz8A9 TYR 76 HA 0.09 0.16 0.36 -0.75 4.56 4.41 2jz8A9 TYR 76 HB2 0.15 -0.03 -0.74 -0.04 3.06 2.40 2jz8A9 TYR 76 HB3 0.12 -0.07 -0.12 -0.04 2.98 2.87 2jz8A9 TYR 76 HD2 0.05 -0.08 -0.12 -0.04 7.15 6.95 2jz8A9 TYR 76 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.75 2jz8A9 ASN 77 H -0.10 0.39 0.17 -0.55 8.53 8.45 2jz8A9 ASN 77 HA -0.09 0.17 0.75 -0.75 4.76 4.83 2jz8A9 ASN 77 HB2 -0.09 0.00 0.11 -0.04 2.88 2.86 2jz8A9 ASN 77 HB3 -0.08 -0.04 0.00 -0.04 2.79 2.63 2jz8A9 ASN 77 HD21 -0.01 0.20 0.01 -0.04 7.03 7.19 2jz8A9 ASN 77 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 2jz8A9 PRO 78 HA -0.12 0.07 0.25 -0.51 4.44 4.14 2jz8A9 PRO 78 HB2 -0.07 -0.10 0.07 -0.04 2.28 2.14 2jz8A9 PRO 78 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 2jz8A9 PRO 78 HG2 -0.05 0.03 0.06 -0.04 2.03 2.03 2jz8A9 PRO 78 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 2jz8A9 PRO 78 HD2 -0.07 0.07 0.17 -0.04 3.68 3.80 2jz8A9 PRO 78 HD3 -0.07 0.19 0.19 -0.04 3.65 3.92 2jz8A9 LYS 79 H -0.11 0.06 -0.28 -0.55 8.42 7.54 2jz8A9 LYS 79 HA -0.16 0.25 0.60 -0.75 4.32 4.25 2jz8A9 LYS 79 HB2 -0.05 -0.06 0.04 -0.04 1.87 1.76 2jz8A9 LYS 79 HB3 -0.05 -0.03 0.16 -0.04 1.79 1.83 2jz8A9 LYS 79 HG2 -0.04 0.06 0.07 -0.04 1.46 1.51 2jz8A9 LYS 79 HG3 -0.05 0.02 -0.34 -0.04 1.46 1.05 2jz8A9 LYS 79 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.61 2jz8A9 LYS 79 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2jz8A9 LYS 79 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.85 2jz8A9 LYS 79 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2jz8A9 LEU 80 H -0.21 0.52 -0.20 -0.55 8.37 7.93 2jz8A9 LEU 80 HA -0.07 0.06 0.79 -0.75 4.35 4.38 2jz8A9 LEU 80 HB2 -0.08 -0.11 0.08 -0.04 1.64 1.49 2jz8A9 LEU 80 HB3 -0.09 0.04 0.23 -0.04 1.64 1.78 2jz8A9 LEU 80 HG -0.01 0.14 -0.13 -0.04 1.64 1.60 2jz8A9 LEU 80 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.87 2jz8A9 LEU 80 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 2jz8A9 GLU 81 H -0.06 0.19 0.08 -0.55 8.60 8.26 2jz8A9 GLU 81 HA -0.29 0.12 0.46 -0.75 4.29 3.82 2jz8A9 GLU 81 HB2 -0.02 0.02 0.08 -0.04 2.09 2.14 2jz8A9 GLU 81 HB3 0.02 0.07 -0.05 -0.04 1.99 1.99 2jz8A9 GLU 81 HG2 -0.06 0.02 -0.02 -0.04 2.34 2.24 2jz8A9 GLU 81 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 2jz8A9 HIS 82 H -0.33 0.11 0.13 -0.55 8.41 7.77 2jz8A9 HIS 82 HA 0.02 0.12 0.66 -0.75 4.63 4.69 2jz8A9 HIS 82 HB2 -0.16 0.00 0.05 -0.04 3.26 3.11 2jz8A9 HIS 82 HB3 0.03 0.02 0.08 -0.04 3.20 3.28 2jz8A9 HIS 82 HD2 0.04 -0.01 0.07 -0.04 6.97 7.03 2jz8A9 HIS 82 HE1 0.09 0.03 -0.15 -0.04 7.75 7.67 2jz8A9 HIS 83 H 0.29 0.11 0.13 -0.55 8.41 8.40 2jz8A9 HIS 83 HA -0.01 -0.02 0.37 -0.75 4.63 4.22 2jz8A9 HIS 83 HB2 -0.02 0.04 -0.02 -0.04 3.26 3.22 2jz8A9 HIS 83 HB3 -0.02 0.01 0.11 -0.04 3.20 3.25 2jz8A9 HIS 83 HD2 0.01 -0.08 0.11 -0.04 6.97 6.96 2jz8A9 HIS 83 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 2jz8A9 HIS 84 H 0.19 0.04 0.16 -0.55 8.41 8.25 2jz8A9 HIS 84 HA 0.03 0.22 0.93 -0.75 4.63 5.06 2jz8A9 HIS 84 HB2 0.18 -0.12 0.22 -0.04 3.26 3.51 2jz8A9 HIS 84 HB3 0.09 -0.01 0.05 -0.04 3.20 3.29 2jz8A9 HIS 84 HD2 0.08 -0.06 0.03 -0.04 6.97 6.98 2jz8A9 HIS 84 HE1 0.08 -0.02 -0.01 -0.04 7.75 7.76 2jz8A9 HIS 85 H 0.48 0.05 0.17 -0.55 8.41 8.57 2jz8A9 HIS 85 HA 0.11 0.19 0.64 -0.75 4.63 4.81 2jz8A9 HIS 85 HB2 0.08 0.04 0.07 -0.04 3.26 3.41 2jz8A9 HIS 85 HB3 0.07 0.00 0.06 -0.04 3.20 3.29 2jz8A9 HIS 85 HD2 0.12 -0.07 0.11 -0.04 6.97 7.10 2jz8A9 HIS 85 HE1 0.02 -0.00 -0.08 -0.04 7.75 7.65 2jz8A9 HIS 86 H 0.21 0.19 0.17 -0.55 8.41 8.44 2jz8A9 HIS 86 HA -0.06 0.15 0.89 -0.75 4.63 4.85 2jz8A9 HIS 86 HB2 0.04 -0.01 0.09 -0.04 3.26 3.34 2jz8A9 HIS 86 HB3 0.02 0.04 -0.02 -0.04 3.20 3.19 2jz8A9 HIS 86 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 2jz8A9 HIS 86 HE1 -0.14 0.05 -0.15 -0.04 7.75 7.47 2jz8A9 HIS 87 H 0.02 0.17 0.05 -0.55 8.41 8.11 2jz8A9 HIS 87 HA 0.04 0.11 0.12 -0.75 4.63 4.15 2jz8A9 HIS 87 HB2 0.07 0.16 -0.18 -0.04 3.26 3.28 2jz8A9 HIS 87 HB3 0.01 -0.01 -0.03 -0.04 3.20 3.14 2jz8A9 HIS 87 HD2 0.05 0.05 0.08 -0.04 6.97 7.11 2jz8A9 HIS 87 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74