============================================================================= 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 -9.978 -16.099 4.296 -99.200 -91.000 HIS 8 0.900 -9.848 -3.090 -3.290 -99.200 -91.000 PHE 9 1.000 -4.189 0.093 2.005 -99.200 -91.000 TYR 15 0.840 0.001 11.452 0.085 -99.200 -91.000 PHE 25 1.000 0.491 0.420 1.008 -99.200 -91.000 PHE 34 1.000 3.235 -6.947 -9.778 -99.200 -91.000 HIS 36 0.900 10.846 -0.765 -16.266 -99.200 -91.000 HIS 38 0.900 5.151 2.670 -9.115 -99.200 -91.000 PHE 40 1.000 6.770 -8.128 -4.471 -99.200 -91.000 TYR 53 0.840 11.661 0.415 -10.329 -99.200 -91.000 TYR 58 0.840 4.804 2.533 0.374 -99.200 -91.000 TYR 60 0.840 4.101 -0.687 12.652 -99.200 -91.000 TYR 66 0.840 -1.017 -3.900 13.143 -99.200 -91.000 TYR 76 0.840 -9.015 3.878 -7.725 -99.200 -91.000 HIS 82 0.900 -22.644 8.693 -6.765 -99.200 -91.000 HIS 83 0.900 -29.011 13.397 -1.520 -99.200 -91.000 HIS 84 0.900 -24.258 14.152 2.613 -99.200 -91.000 HIS 85 0.900 -31.638 9.729 2.637 -99.200 -91.000 HIS 86 0.900 -25.953 4.099 5.026 -99.200 -91.000 HIS 87 0.900 -24.855 10.151 10.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A3 MET 1 HA -0.02 -0.04 0.15 -0.75 4.52 3.86 2jz8A3 MET 1 HB2 -0.02 -0.02 -0.00 -0.04 2.15 2.07 2jz8A3 MET 1 HB3 -0.03 -0.02 0.14 -0.04 2.03 2.08 2jz8A3 MET 1 HG2 -0.02 -0.01 0.04 -0.04 2.63 2.59 2jz8A3 MET 1 HG3 -0.02 0.01 0.03 -0.04 2.56 2.54 2jz8A3 MET 1 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 2jz8A3 ALA 2 H -0.02 0.20 0.14 -0.55 8.40 8.17 2jz8A3 ALA 2 HA -0.01 0.20 0.79 -0.75 4.34 4.57 2jz8A3 ALA 2 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 2jz8A3 ASP 3 H -0.06 0.03 0.18 -0.55 8.40 7.99 2jz8A3 ASP 3 HA -0.16 0.28 0.97 -0.75 4.63 4.97 2jz8A3 ASP 3 HB2 -0.51 -0.03 0.07 -0.04 2.71 2.21 2jz8A3 ASP 3 HB3 -0.46 0.04 0.05 -0.04 2.70 2.29 2jz8A3 TYR 4 H -0.03 -0.05 0.12 -0.55 8.29 7.78 2jz8A3 TYR 4 HA -0.00 0.28 0.80 -0.75 4.56 4.88 2jz8A3 TYR 4 HB2 -0.01 -0.02 0.13 -0.04 3.06 3.12 2jz8A3 TYR 4 HB3 -0.01 0.04 0.18 -0.04 2.98 3.15 2jz8A3 TYR 4 HD2 -0.00 0.02 0.01 -0.04 7.15 7.13 2jz8A3 TYR 4 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 2jz8A3 ASN 5 H 0.01 0.14 -0.59 -0.55 8.53 7.55 2jz8A3 ASN 5 HA 0.04 0.08 0.63 -0.75 4.76 4.76 2jz8A3 ASN 5 HB2 0.06 0.13 -0.05 -0.04 2.88 2.98 2jz8A3 ASN 5 HB3 0.04 -0.10 -0.05 -0.04 2.79 2.63 2jz8A3 ASN 5 HD21 0.04 0.03 -0.09 -0.04 7.03 6.96 2jz8A3 ASN 5 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.65 2jz8A3 ILE 6 H -0.02 0.08 0.14 -0.55 8.25 7.90 2jz8A3 ILE 6 HA -0.00 0.16 0.66 -0.75 4.18 4.25 2jz8A3 ILE 6 HB -0.01 0.09 0.08 -0.04 1.89 2.02 2jz8A3 ILE 6 HG12 -0.09 -0.07 0.10 -0.04 1.49 1.39 2jz8A3 ILE 6 HG13 -0.20 0.05 -0.15 -0.04 1.21 0.88 2jz8A3 ILE 6 HG23 0.01 0.00 0.00 -0.04 0.93 0.90 2jz8A3 ILE 6 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.71 2jz8A3 PRO 7 HA -0.13 0.03 0.40 -0.51 4.44 4.24 2jz8A3 PRO 7 HB2 -0.97 -0.03 -0.08 -0.04 2.28 1.16 2jz8A3 PRO 7 HB3 -0.28 0.05 0.04 -0.04 2.02 1.79 2jz8A3 PRO 7 HG2 0.08 0.07 0.06 -0.04 2.03 2.19 2jz8A3 PRO 7 HG3 -0.03 0.06 0.09 -0.04 2.03 2.12 2jz8A3 PRO 7 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 2jz8A3 PRO 7 HD3 0.01 0.17 0.24 -0.04 3.65 4.04 2jz8A3 HIS 8 H -0.07 0.13 0.14 -0.55 8.41 8.07 2jz8A3 HIS 8 HA -0.19 0.12 0.80 -0.75 4.63 4.60 2jz8A3 HIS 8 HB2 -0.12 -0.06 0.14 -0.04 3.26 3.17 2jz8A3 HIS 8 HB3 -0.04 0.21 0.08 -0.04 3.20 3.40 2jz8A3 HIS 8 HD2 -0.10 0.02 0.02 -0.04 6.97 6.86 2jz8A3 HIS 8 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.66 2jz8A3 PHE 9 H -0.01 0.21 0.20 -0.55 8.34 8.18 2jz8A3 PHE 9 HA 0.09 -0.02 0.86 -0.75 4.62 4.80 2jz8A3 PHE 9 HB2 -0.09 0.08 0.11 -0.04 3.15 3.20 2jz8A3 PHE 9 HB3 0.17 -0.05 0.24 -0.04 3.06 3.38 2jz8A3 PHE 9 HD2 -0.11 -0.05 0.02 -0.04 7.28 7.11 2jz8A3 PHE 9 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 2jz8A3 PHE 9 HZ 0.11 0.04 -0.07 -0.04 7.32 7.35 2jz8A3 GLN 10 H 0.29 0.11 0.18 -0.55 8.47 8.51 2jz8A3 GLN 10 HA 0.11 0.22 0.80 -0.75 4.36 4.74 2jz8A3 GLN 10 HB2 0.08 0.07 -0.31 -0.04 2.15 1.96 2jz8A3 GLN 10 HB3 0.05 -0.03 -0.06 -0.04 2.02 1.94 2jz8A3 GLN 10 HG2 0.22 -0.01 -0.48 -0.04 2.40 2.09 2jz8A3 GLN 10 HG3 0.15 -0.10 -1.28 -0.04 2.39 1.13 2jz8A3 GLN 10 HE21 0.08 0.17 -0.10 -0.04 6.97 7.08 2jz8A3 GLN 10 HE22 0.08 -0.04 0.02 -0.04 7.69 7.71 2jz8A3 ASN 11 H -0.04 0.12 0.10 -0.55 8.53 8.17 2jz8A3 ASN 11 HA 0.00 0.09 0.29 -0.75 4.76 4.39 2jz8A3 ASN 11 HB2 -0.10 0.07 0.09 -0.04 2.88 2.90 2jz8A3 ASN 11 HB3 -0.05 -0.04 0.04 -0.04 2.79 2.69 2jz8A3 ASN 11 HD21 -0.09 0.09 -0.03 -0.04 7.03 6.96 2jz8A3 ASN 11 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 2jz8A3 ASP 12 H -0.06 0.19 0.12 -0.55 8.40 8.10 2jz8A3 ASP 12 HA 0.08 0.15 0.37 -0.75 4.63 4.48 2jz8A3 ASP 12 HB2 0.09 0.08 0.10 -0.04 2.71 2.93 2jz8A3 ASP 12 HB3 0.19 -0.01 0.06 -0.04 2.70 2.89 2jz8A3 LEU 13 H 0.01 0.03 -0.57 -0.55 8.37 7.30 2jz8A3 LEU 13 HA 0.06 0.20 0.43 -0.75 4.35 4.29 2jz8A3 LEU 13 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 2jz8A3 LEU 13 HB3 0.04 0.05 0.06 -0.04 1.64 1.74 2jz8A3 LEU 13 HG -0.02 -0.12 -0.03 -0.04 1.64 1.42 2jz8A3 LEU 13 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 2jz8A3 LEU 13 HD23 0.14 0.03 -0.04 -0.04 0.89 0.98 2jz8A3 GLY 14 H 0.10 0.10 -0.27 -0.55 8.43 7.81 2jz8A3 GLY 14 HA2 0.04 0.20 0.70 -0.51 4.01 4.44 2jz8A3 GLY 14 HA3 0.13 -0.02 0.22 -0.51 4.01 3.83 2jz8A3 TYR 15 H 0.18 0.13 -0.20 -0.55 8.29 7.85 2jz8A3 TYR 15 HA -0.03 0.17 0.95 -0.75 4.56 4.89 2jz8A3 TYR 15 HB2 -0.02 0.00 -0.02 -0.04 3.06 2.98 2jz8A3 TYR 15 HB3 -0.08 -0.05 -0.21 -0.04 2.98 2.61 2jz8A3 TYR 15 HD2 -0.02 -0.01 -0.18 -0.04 7.15 6.89 2jz8A3 TYR 15 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.82 2jz8A3 LYS 16 H -0.06 0.05 0.15 -0.55 8.42 8.01 2jz8A3 LYS 16 HA -0.03 0.82 1.09 -0.75 4.32 5.44 2jz8A3 LYS 16 HB2 -0.06 -0.07 0.05 -0.04 1.87 1.74 2jz8A3 LYS 16 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.65 2jz8A3 LYS 16 HG2 -0.03 0.24 0.00 -0.04 1.46 1.64 2jz8A3 LYS 16 HG3 -0.05 -0.04 -0.17 -0.04 1.46 1.16 2jz8A3 LYS 16 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.53 2jz8A3 LYS 16 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.56 2jz8A3 LYS 16 HE2 -0.02 0.08 0.00 -0.04 2.99 3.01 2jz8A3 LYS 16 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.90 2jz8A3 ILE 17 H -0.00 0.05 0.03 -0.55 8.25 7.78 2jz8A3 ILE 17 HA -0.14 0.10 0.39 -0.75 4.18 3.76 2jz8A3 ILE 17 HB -0.03 -0.04 0.11 -0.04 1.89 1.88 2jz8A3 ILE 17 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.33 2jz8A3 ILE 17 HG13 -0.07 0.11 -0.08 -0.04 1.21 1.13 2jz8A3 ILE 17 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.67 2jz8A3 ILE 17 HD13 -0.05 -0.05 -0.23 -0.04 0.88 0.51 2jz8A3 ILE 18 H -0.35 0.39 -0.51 -0.55 8.25 7.22 2jz8A3 ILE 18 HA -0.10 0.12 1.02 -0.75 4.18 4.47 2jz8A3 ILE 18 HB -0.52 0.11 0.00 -0.04 1.89 1.44 2jz8A3 ILE 18 HG12 -0.21 0.03 -0.07 -0.04 1.49 1.20 2jz8A3 ILE 18 HG13 -0.09 -0.08 -0.31 -0.04 1.21 0.68 2jz8A3 ILE 18 HG23 -0.22 -0.03 -0.20 -0.04 0.93 0.44 2jz8A3 ILE 18 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 2jz8A3 GLU 19 H -0.10 0.13 0.12 -0.55 8.60 8.21 2jz8A3 GLU 19 HA -0.09 0.12 0.89 -0.75 4.29 4.45 2jz8A3 GLU 19 HB2 -0.07 0.01 0.03 -0.04 2.09 2.02 2jz8A3 GLU 19 HB3 -0.09 0.04 0.05 -0.04 1.99 1.95 2jz8A3 GLU 19 HG2 -0.06 0.01 -0.08 -0.04 2.34 2.18 2jz8A3 GLU 19 HG3 -0.05 -0.01 -0.06 -0.04 2.34 2.18 2jz8A3 ILE 20 H -0.09 0.77 0.37 -0.55 8.25 8.75 2jz8A3 ILE 20 HA -0.14 0.11 0.97 -0.75 4.18 4.36 2jz8A3 ILE 20 HB -0.14 -0.11 0.05 -0.04 1.89 1.66 2jz8A3 ILE 20 HG12 -0.07 -0.04 -0.14 -0.04 1.49 1.21 2jz8A3 ILE 20 HG13 0.01 0.07 -0.20 -0.04 1.21 1.05 2jz8A3 ILE 20 HG23 -0.73 -0.01 -0.27 -0.04 0.93 -0.12 2jz8A3 ILE 20 HD13 -0.16 0.01 -0.21 -0.04 0.88 0.48 2jz8A3 GLY 21 H -0.05 0.32 0.22 -0.55 8.43 8.38 2jz8A3 GLY 21 HA2 -0.20 0.15 0.78 -0.51 4.01 4.23 2jz8A3 GLY 21 HA3 -0.17 0.20 0.25 -0.51 4.01 3.79 2jz8A3 VAL 22 H 0.04 0.09 -0.20 -0.55 8.24 7.61 2jz8A3 VAL 22 HA 0.08 0.19 0.83 -0.75 4.13 4.48 2jz8A3 VAL 22 HB 0.13 -0.16 0.15 -0.04 2.12 2.20 2jz8A3 VAL 22 HG13 0.23 0.01 -0.08 -0.04 0.97 1.09 2jz8A3 VAL 22 HG23 0.13 -0.00 -0.10 -0.04 0.95 0.94 2jz8A3 LYS 23 H 0.06 0.13 0.15 -0.55 8.42 8.21 2jz8A3 LYS 23 HA -0.01 0.23 0.80 -0.75 4.32 4.58 2jz8A3 LYS 23 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.88 2jz8A3 LYS 23 HB3 -0.02 0.10 0.18 -0.04 1.79 2.01 2jz8A3 LYS 23 HG2 -0.14 0.05 -0.04 -0.04 1.46 1.29 2jz8A3 LYS 23 HG3 -0.17 -0.08 -0.11 -0.04 1.46 1.06 2jz8A3 LYS 23 HD2 -0.06 -0.09 0.03 -0.04 1.69 1.53 2jz8A3 LYS 23 HD3 -0.06 0.36 0.13 -0.04 1.68 2.07 2jz8A3 LYS 23 HE2 -0.27 -0.06 -0.04 -0.04 2.99 2.58 2jz8A3 LYS 23 HE3 -0.10 -0.03 -0.00 -0.04 2.99 2.82 2jz8A3 GLU 24 H 0.06 0.01 0.02 -0.55 8.60 8.14 2jz8A3 GLU 24 HA 0.04 0.26 1.04 -0.75 4.29 4.87 2jz8A3 GLU 24 HB2 0.04 -0.02 0.17 -0.04 2.09 2.24 2jz8A3 GLU 24 HB3 0.00 0.04 0.02 -0.04 1.99 2.00 2jz8A3 GLU 24 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2jz8A3 GLU 24 HG3 0.02 0.04 -0.08 -0.04 2.34 2.28 2jz8A3 PHE 25 H 0.04 0.76 0.27 -0.55 8.34 8.87 2jz8A3 PHE 25 HA -0.16 0.16 0.71 -0.75 4.62 4.58 2jz8A3 PHE 25 HB2 -0.27 0.03 -0.36 -0.04 3.15 2.50 2jz8A3 PHE 25 HB3 -0.51 -0.02 -0.12 -0.04 3.06 2.37 2jz8A3 PHE 25 HD2 -0.65 -0.01 -0.15 -0.04 7.28 6.43 2jz8A3 PHE 25 HE2 -0.97 -0.01 -0.05 -0.04 7.38 6.31 2jz8A3 PHE 25 HZ -0.36 -0.02 0.03 -0.04 7.32 6.92 2jz8A3 MET 26 H -1.04 0.28 0.12 -0.55 8.47 7.28 2jz8A3 MET 26 HA -0.08 0.02 0.81 -0.75 4.52 4.52 2jz8A3 MET 26 HB2 -0.19 0.01 -0.31 -0.04 2.15 1.62 2jz8A3 MET 26 HB3 -0.24 0.01 -0.10 -0.04 2.03 1.66 2jz8A3 MET 26 HG2 -0.05 -0.09 0.05 -0.04 2.63 2.50 2jz8A3 MET 26 HG3 -0.26 0.01 -0.09 -0.04 2.56 2.18 2jz8A3 MET 26 HE3 -0.59 -0.01 -0.12 -0.04 2.10 1.35 2jz8A3 CYS 27 H 0.00 0.25 -0.01 -0.55 8.50 8.20 2jz8A3 CYS 27 HA 0.05 0.04 0.58 -0.75 4.58 4.50 2jz8A3 CYS 27 HB2 0.09 0.05 0.03 -0.04 2.97 3.09 2jz8A3 CYS 27 HB3 -0.19 -0.01 -0.02 -0.04 2.97 2.71 2jz8A3 VAL 28 H -0.04 0.19 0.14 -0.55 8.24 7.98 2jz8A3 VAL 28 HA -0.06 -0.00 0.16 -0.75 4.13 3.47 2jz8A3 VAL 28 HB -0.02 -0.12 -0.02 -0.04 2.12 1.91 2jz8A3 VAL 28 HG13 0.04 0.02 -0.15 -0.04 0.97 0.84 2jz8A3 VAL 28 HG23 0.03 0.05 -0.16 -0.04 0.95 0.82 2jz8A3 GLY 29 H -0.01 0.20 0.12 -0.55 8.43 8.20 2jz8A3 GLY 29 HA2 0.07 0.04 0.51 -0.51 4.01 4.11 2jz8A3 GLY 29 HA3 0.12 0.12 0.33 -0.51 4.01 4.07 2jz8A3 ALA 30 H 0.11 0.10 0.10 -0.55 8.40 8.17 2jz8A3 ALA 30 HA 0.11 0.11 0.62 -0.75 4.34 4.43 2jz8A3 ALA 30 HB3 0.07 0.00 0.07 -0.04 1.41 1.51 2jz8A3 THR 31 H 0.10 0.08 0.13 -0.55 8.28 8.04 2jz8A3 THR 31 HA 0.26 0.04 0.37 -0.75 4.39 4.31 2jz8A3 THR 31 HB 0.02 0.01 0.08 -0.04 4.32 4.38 2jz8A3 THR 31 HG23 0.07 0.01 0.01 -0.04 1.22 1.27 2jz8A3 GLN 32 H -0.58 0.29 0.26 -0.55 8.47 7.90 2jz8A3 GLN 32 HA -0.19 0.04 0.39 -0.75 4.36 3.84 2jz8A3 GLN 32 HB2 -0.12 -0.02 0.15 -0.04 2.15 2.12 2jz8A3 GLN 32 HB3 -0.06 0.11 -0.12 -0.04 2.02 1.91 2jz8A3 GLN 32 HG2 0.03 0.26 -0.18 -0.04 2.40 2.48 2jz8A3 GLN 32 HG3 -0.16 0.12 -0.28 -0.04 2.39 2.04 2jz8A3 GLN 32 HE21 0.19 0.06 -0.04 -0.04 6.97 7.13 2jz8A3 GLN 32 HE22 0.10 -0.04 -0.01 -0.04 7.69 7.69 2jz8A3 PRO 33 HA -0.24 0.01 0.61 -0.51 4.44 4.32 2jz8A3 PRO 33 HB2 -0.08 0.02 0.10 -0.04 2.28 2.27 2jz8A3 PRO 33 HB3 -0.07 0.02 0.11 -0.04 2.02 2.03 2jz8A3 PRO 33 HG2 -0.09 0.06 0.10 -0.04 2.03 2.06 2jz8A3 PRO 33 HG3 -0.10 0.05 0.09 -0.04 2.03 2.03 2jz8A3 PRO 33 HD2 -0.13 0.13 0.23 -0.04 3.68 3.87 2jz8A3 PRO 33 HD3 -0.14 0.13 0.16 -0.04 3.65 3.76 2jz8A3 PHE 34 H -0.02 0.14 0.23 -0.55 8.34 8.13 2jz8A3 PHE 34 HA 0.07 0.23 0.71 -0.75 4.62 4.87 2jz8A3 PHE 34 HB2 0.25 -0.07 0.11 -0.04 3.15 3.41 2jz8A3 PHE 34 HB3 0.20 0.10 0.25 -0.04 3.06 3.57 2jz8A3 PHE 34 HD2 0.16 -0.01 0.01 -0.04 7.28 7.39 2jz8A3 PHE 34 HE2 0.03 0.08 -0.05 -0.04 7.38 7.40 2jz8A3 PHE 34 HZ 0.02 -0.08 -0.07 -0.04 7.32 7.16 2jz8A3 ASP 35 H 0.08 0.04 -0.14 -0.55 8.40 7.82 2jz8A3 ASP 35 HA 0.12 0.16 0.47 -0.75 4.63 4.63 2jz8A3 ASP 35 HB2 0.09 0.05 0.14 -0.04 2.71 2.95 2jz8A3 ASP 35 HB3 0.09 -0.03 0.06 -0.04 2.70 2.78 2jz8A3 HIS 36 H -0.02 0.04 -0.68 -0.55 8.41 7.20 2jz8A3 HIS 36 HA -0.53 0.21 0.83 -0.75 4.63 4.39 2jz8A3 HIS 36 HB2 -0.11 -0.06 -0.20 -0.04 3.26 2.85 2jz8A3 HIS 36 HB3 -0.15 0.05 -0.01 -0.04 3.20 3.04 2jz8A3 HIS 36 HD2 -0.04 -0.00 -0.01 -0.04 6.97 6.88 2jz8A3 HIS 36 HE1 -0.06 -0.01 -0.05 -0.04 7.75 7.59 2jz8A3 PRO 37 HA -0.24 0.09 0.45 -0.51 4.44 4.23 2jz8A3 PRO 37 HB2 0.12 -0.02 0.15 -0.04 2.28 2.49 2jz8A3 PRO 37 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 2jz8A3 PRO 37 HG2 0.04 0.19 0.11 -0.04 2.03 2.34 2jz8A3 PRO 37 HG3 0.04 -0.01 0.06 -0.04 2.03 2.09 2jz8A3 PRO 37 HD2 0.02 0.04 0.05 -0.04 3.68 3.75 2jz8A3 PRO 37 HD3 0.04 0.03 0.08 -0.04 3.65 3.76 2jz8A3 HIS 38 H 0.12 0.20 0.00 -0.55 8.41 8.18 2jz8A3 HIS 38 HA 0.16 0.04 0.55 -0.75 4.63 4.62 2jz8A3 HIS 38 HB2 0.11 0.02 -0.04 -0.04 3.26 3.32 2jz8A3 HIS 38 HB3 0.11 -0.03 -0.05 -0.04 3.20 3.19 2jz8A3 HIS 38 HD2 0.06 -0.08 -0.23 -0.04 6.97 6.68 2jz8A3 HIS 38 HE1 0.09 0.06 -0.14 -0.04 7.75 7.71 2jz8A3 ILE 39 H 0.28 0.01 0.07 -0.55 8.25 8.06 2jz8A3 ILE 39 HA 0.09 0.21 0.68 -0.75 4.18 4.41 2jz8A3 ILE 39 HB 0.14 0.04 0.07 -0.04 1.89 2.10 2jz8A3 ILE 39 HG12 -0.21 -0.02 0.04 -0.04 1.49 1.25 2jz8A3 ILE 39 HG13 -0.54 0.22 0.08 -0.04 1.21 0.93 2jz8A3 ILE 39 HG23 0.05 -0.03 -0.02 -0.04 0.93 0.89 2jz8A3 ILE 39 HD13 -0.31 -0.03 -0.01 -0.04 0.88 0.50 2jz8A3 PHE 40 H -0.40 0.10 0.18 -0.55 8.34 7.66 2jz8A3 PHE 40 HA -0.08 0.00 0.77 -0.75 4.62 4.56 2jz8A3 PHE 40 HB2 -0.11 0.10 0.01 -0.04 3.15 3.10 2jz8A3 PHE 40 HB3 -0.25 0.02 0.08 -0.04 3.06 2.87 2jz8A3 PHE 40 HD2 -0.08 0.03 -0.10 -0.04 7.28 7.09 2jz8A3 PHE 40 HE2 0.10 -0.02 -0.00 -0.04 7.38 7.42 2jz8A3 PHE 40 HZ 0.06 -0.00 0.00 -0.04 7.32 7.34 2jz8A3 ILE 41 H 0.07 0.61 0.29 -0.55 8.25 8.66 2jz8A3 ILE 41 HA 0.02 0.12 0.76 -0.75 4.18 4.33 2jz8A3 ILE 41 HB -0.13 -0.01 -0.04 -0.04 1.89 1.67 2jz8A3 ILE 41 HG12 0.15 0.02 -0.34 -0.04 1.49 1.28 2jz8A3 ILE 41 HG13 0.07 0.04 -0.37 -0.04 1.21 0.91 2jz8A3 ILE 41 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.61 2jz8A3 ILE 41 HD13 0.08 -0.06 -0.42 -0.04 0.88 0.43 2jz8A3 ASP 42 H 0.07 0.22 0.09 -0.55 8.40 8.24 2jz8A3 ASP 42 HA 0.06 0.25 0.99 -0.75 4.63 5.18 2jz8A3 ASP 42 HB2 0.17 -0.00 0.00 -0.04 2.71 2.84 2jz8A3 ASP 42 HB3 0.10 -0.03 0.16 -0.04 2.70 2.89 2jz8A3 MET 43 H 0.02 0.81 0.14 -0.55 8.47 8.90 2jz8A3 MET 43 HA 0.01 0.01 0.55 -0.75 4.52 4.35 2jz8A3 MET 43 HB2 0.01 -0.00 0.01 -0.04 2.15 2.13 2jz8A3 MET 43 HB3 -0.02 -0.10 0.28 -0.04 2.03 2.15 2jz8A3 MET 43 HG2 -0.03 0.08 -0.16 -0.04 2.63 2.49 2jz8A3 MET 43 HG3 0.01 -0.04 -0.25 -0.04 2.56 2.24 2jz8A3 MET 43 HE3 0.05 -0.02 -0.18 -0.04 2.10 1.92 2jz8A3 GLY 44 H 0.01 0.23 0.16 -0.55 8.43 8.28 2jz8A3 GLY 44 HA2 0.00 0.16 0.59 -0.51 4.01 4.26 2jz8A3 GLY 44 HA3 0.01 -0.04 0.38 -0.51 4.01 3.85 2jz8A3 SER 45 H 0.00 0.12 0.11 -0.55 8.46 8.14 2jz8A3 SER 45 HA -0.00 0.22 0.58 -0.75 4.49 4.53 2jz8A3 SER 45 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2jz8A3 SER 45 HB3 0.00 0.02 0.19 -0.04 3.93 4.10 2jz8A3 THR 46 H -0.00 0.24 -0.66 -0.55 8.28 7.31 2jz8A3 THR 46 HA 0.00 0.16 0.88 -0.75 4.39 4.68 2jz8A3 THR 46 HB 0.01 0.23 0.04 -0.04 4.32 4.56 2jz8A3 THR 46 HG23 0.01 -0.08 0.12 -0.04 1.22 1.23 2jz8A3 ASP 47 H 0.01 0.15 0.14 -0.55 8.40 8.16 2jz8A3 ASP 47 HA 0.03 0.16 0.54 -0.75 4.63 4.60 2jz8A3 ASP 47 HB2 0.03 -0.02 0.05 -0.04 2.71 2.72 2jz8A3 ASP 47 HB3 0.06 0.07 0.15 -0.04 2.70 2.93 2jz8A3 GLU 48 H 0.02 0.02 -0.20 -0.55 8.60 7.90 2jz8A3 GLU 48 HA 0.04 0.36 0.97 -0.75 4.29 4.90 2jz8A3 GLU 48 HB2 0.01 0.01 -0.10 -0.04 2.09 1.97 2jz8A3 GLU 48 HB3 0.01 0.00 -0.16 -0.04 1.99 1.80 2jz8A3 GLU 48 HG2 0.01 -0.10 -0.03 -0.04 2.34 2.18 2jz8A3 GLU 48 HG3 0.01 -0.00 -0.16 -0.04 2.34 2.14 2jz8A3 LYS 49 H 0.07 0.81 0.28 -0.55 8.42 9.02 2jz8A3 LYS 49 HA 0.04 0.05 0.48 -0.75 4.32 4.13 2jz8A3 LYS 49 HB2 0.06 0.04 -0.14 -0.04 1.87 1.78 2jz8A3 LYS 49 HB3 0.06 -0.01 -0.11 -0.04 1.79 1.69 2jz8A3 LYS 49 HG2 0.02 0.24 -0.05 -0.04 1.46 1.64 2jz8A3 LYS 49 HG3 0.02 0.04 -0.18 -0.04 1.46 1.31 2jz8A3 LYS 49 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 2jz8A3 LYS 49 HD3 0.02 -0.08 0.17 -0.04 1.68 1.74 2jz8A3 LYS 49 HE2 0.01 -0.08 0.10 -0.04 2.99 2.98 2jz8A3 LYS 49 HE3 0.00 -0.02 0.08 -0.04 2.99 3.01 2jz8A3 ILE 50 H 0.04 0.24 0.13 -0.55 8.25 8.11 2jz8A3 ILE 50 HA 0.12 0.13 0.90 -0.75 4.18 4.59 2jz8A3 ILE 50 HB -0.02 0.00 -0.14 -0.04 1.89 1.69 2jz8A3 ILE 50 HG12 -0.01 0.09 -0.25 -0.04 1.49 1.29 2jz8A3 ILE 50 HG13 -0.08 -0.17 0.01 -0.04 1.21 0.93 2jz8A3 ILE 50 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 2jz8A3 ILE 50 HD13 -0.05 0.03 0.01 -0.04 0.88 0.83 2jz8A3 CYS 51 H 0.15 0.14 0.03 -0.55 8.50 8.27 2jz8A3 CYS 51 HA 0.09 0.27 0.88 -0.75 4.58 5.07 2jz8A3 CYS 51 HB2 0.28 0.14 0.03 -0.04 2.97 3.38 2jz8A3 CYS 51 HB3 0.27 -0.02 0.14 -0.04 2.97 3.32 2jz8A3 PRO 52 HA -0.11 0.05 0.26 -0.51 4.44 4.13 2jz8A3 PRO 52 HB2 -0.58 0.09 -0.03 -0.04 2.28 1.72 2jz8A3 PRO 52 HB3 -0.22 0.04 0.09 -0.04 2.02 1.89 2jz8A3 PRO 52 HG2 -0.23 0.07 0.07 -0.04 2.03 1.90 2jz8A3 PRO 52 HG3 -0.12 0.03 0.04 -0.04 2.03 1.95 2jz8A3 PRO 52 HD2 -0.13 0.09 0.18 -0.04 3.68 3.78 2jz8A3 PRO 52 HD3 -0.04 0.44 0.29 -0.04 3.65 4.31 2jz8A3 TYR 53 H -0.03 0.00 -0.60 -0.55 8.29 7.11 2jz8A3 TYR 53 HA -0.09 0.16 0.53 -0.75 4.56 4.40 2jz8A3 TYR 53 HB2 -0.24 -0.12 0.04 -0.04 3.06 2.71 2jz8A3 TYR 53 HB3 -0.32 0.15 0.24 -0.04 2.98 3.01 2jz8A3 TYR 53 HD2 -0.13 -0.12 -0.08 -0.04 7.15 6.78 2jz8A3 TYR 53 HE2 -0.11 -0.06 -0.12 -0.04 6.85 6.52 2jz8A3 CYS 54 H 0.06 0.04 -0.49 -0.55 8.50 7.56 2jz8A3 CYS 54 HA 0.12 0.13 0.55 -0.75 4.58 4.63 2jz8A3 CYS 54 HB2 0.17 0.20 -0.05 -0.04 2.97 3.25 2jz8A3 CYS 54 HB3 0.57 0.07 -0.15 -0.04 2.97 3.41 2jz8A3 SER 55 H 0.04 0.34 0.17 -0.55 8.46 8.45 2jz8A3 SER 55 HA -0.03 -0.17 0.41 -0.75 4.49 3.94 2jz8A3 SER 55 HB2 -0.01 0.34 0.53 -0.04 3.95 4.77 2jz8A3 SER 55 HB3 -0.03 -0.05 0.17 -0.04 3.93 3.97 2jz8A3 THR 56 H -0.12 -0.07 0.07 -0.55 8.28 7.62 2jz8A3 THR 56 HA -0.15 0.04 0.12 -0.75 4.39 3.65 2jz8A3 THR 56 HB -0.28 -0.16 -0.01 -0.04 4.32 3.84 2jz8A3 THR 56 HG23 -0.17 -0.03 -0.14 -0.04 1.22 0.84 2jz8A3 LEU 57 H -0.17 0.48 0.11 -0.55 8.37 8.25 2jz8A3 LEU 57 HA -0.16 -0.09 0.24 -0.75 4.35 3.59 2jz8A3 LEU 57 HB2 -0.09 0.02 0.13 -0.04 1.64 1.65 2jz8A3 LEU 57 HB3 -0.10 0.01 0.13 -0.04 1.64 1.63 2jz8A3 LEU 57 HG -0.04 -0.05 -0.19 -0.04 1.64 1.32 2jz8A3 LEU 57 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.78 2jz8A3 LEU 57 HD23 -0.04 0.01 -0.44 -0.04 0.89 0.38 2jz8A3 TYR 58 H -0.03 0.50 0.32 -0.55 8.29 8.53 2jz8A3 TYR 58 HA -0.16 0.74 1.00 -0.75 4.56 5.38 2jz8A3 TYR 58 HB2 -0.09 0.02 0.24 -0.04 3.06 3.19 2jz8A3 TYR 58 HB3 -0.24 -0.02 0.00 -0.04 2.98 2.68 2jz8A3 TYR 58 HD2 -0.34 0.04 -0.07 -0.04 7.15 6.73 2jz8A3 TYR 58 HE2 -0.15 -0.09 -0.09 -0.04 6.85 6.48 2jz8A3 ARG 59 H -0.04 0.43 0.37 -0.55 8.46 8.67 2jz8A3 ARG 59 HA 0.03 0.21 1.07 -0.75 4.34 4.90 2jz8A3 ARG 59 HB2 -0.02 -0.04 -0.17 -0.04 1.90 1.63 2jz8A3 ARG 59 HB3 -0.04 -0.04 -0.00 -0.04 1.80 1.68 2jz8A3 ARG 59 HG2 -0.00 0.10 -0.31 -0.04 1.67 1.42 2jz8A3 ARG 59 HG3 0.01 -0.00 -0.07 -0.04 1.67 1.57 2jz8A3 ARG 59 HD2 -0.02 -0.04 -0.10 -0.04 3.22 3.02 2jz8A3 ARG 59 HD3 -0.03 -0.03 -0.13 -0.04 3.22 2.99 2jz8A3 TYR 60 H 0.12 0.53 0.28 -0.55 8.29 8.67 2jz8A3 TYR 60 HA -0.08 0.41 0.97 -0.75 4.56 5.11 2jz8A3 TYR 60 HB2 -0.04 0.04 -0.00 -0.04 3.06 3.01 2jz8A3 TYR 60 HB3 -0.03 -0.00 0.21 -0.04 2.98 3.11 2jz8A3 TYR 60 HD2 -0.08 -0.00 -0.21 -0.04 7.15 6.82 2jz8A3 TYR 60 HE2 -0.25 0.10 -0.18 -0.04 6.85 6.48 2jz8A3 ASP 61 H -0.36 0.34 0.18 -0.55 8.40 8.02 2jz8A3 ASP 61 HA -0.18 0.26 0.97 -0.75 4.63 4.93 2jz8A3 ASP 61 HB2 -0.11 0.04 -0.09 -0.04 2.71 2.51 2jz8A3 ASP 61 HB3 -0.16 -0.02 0.07 -0.04 2.70 2.55 2jz8A3 PRO 62 HA -0.27 0.12 0.29 -0.51 4.44 4.08 2jz8A3 PRO 62 HB2 -0.04 0.04 0.04 -0.04 2.28 2.28 2jz8A3 PRO 62 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 2jz8A3 PRO 62 HG2 -0.05 0.02 0.01 -0.04 2.03 1.97 2jz8A3 PRO 62 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 2jz8A3 PRO 62 HD2 -0.10 0.07 0.22 -0.04 3.68 3.84 2jz8A3 PRO 62 HD3 -0.09 0.23 0.16 -0.04 3.65 3.91 2jz8A3 SER 63 H -0.14 0.00 -0.61 -0.55 8.46 7.17 2jz8A3 SER 63 HA -0.06 0.13 0.62 -0.75 4.49 4.43 2jz8A3 SER 63 HB2 -0.07 0.00 -0.06 -0.04 3.95 3.78 2jz8A3 SER 63 HB3 -0.05 0.01 0.09 -0.04 3.93 3.94 2jz8A3 LEU 64 H -0.19 0.33 -0.27 -0.55 8.37 7.69 2jz8A3 LEU 64 HA -0.07 0.12 0.60 -0.75 4.35 4.25 2jz8A3 LEU 64 HB2 -0.25 0.16 0.02 -0.04 1.64 1.53 2jz8A3 LEU 64 HB3 -0.12 -0.15 0.07 -0.04 1.64 1.40 2jz8A3 LEU 64 HG -0.14 -0.12 -0.08 -0.04 1.64 1.26 2jz8A3 LEU 64 HD13 -0.13 0.00 -0.23 -0.04 0.93 0.53 2jz8A3 LEU 64 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.73 2jz8A3 SER 65 H -0.07 0.19 0.14 -0.55 8.46 8.18 2jz8A3 SER 65 HA -0.00 0.25 0.73 -0.75 4.49 4.72 2jz8A3 SER 65 HB2 0.02 0.18 -0.18 -0.04 3.95 3.94 2jz8A3 SER 65 HB3 0.03 -0.07 -0.02 -0.04 3.93 3.83 2jz8A3 TYR 66 H 0.28 0.20 0.16 -0.55 8.29 8.38 2jz8A3 TYR 66 HA 0.11 0.23 0.36 -0.75 4.56 4.50 2jz8A3 TYR 66 HB2 0.06 -0.03 0.13 -0.04 3.06 3.18 2jz8A3 TYR 66 HB3 0.08 0.01 0.18 -0.04 2.98 3.20 2jz8A3 TYR 66 HD2 0.08 -0.08 0.11 -0.04 7.15 7.22 2jz8A3 TYR 66 HE2 0.08 -0.05 0.04 -0.04 6.85 6.87 2jz8A3 ASN 67 H 0.12 -0.04 -0.49 -0.55 8.53 7.58 2jz8A3 ASN 67 HA 0.13 0.25 0.88 -0.75 4.76 5.28 2jz8A3 ASN 67 HB2 0.07 -0.03 -0.02 -0.04 2.88 2.86 2jz8A3 ASN 67 HB3 0.06 0.02 0.14 -0.04 2.79 2.97 2jz8A3 ASN 67 HD21 0.06 0.02 0.04 -0.04 7.03 7.11 2jz8A3 ASN 67 HD22 0.06 -0.00 -0.04 -0.04 7.74 7.72 2jz8A3 GLN 68 H 0.09 0.27 -0.16 -0.55 8.47 8.11 2jz8A3 GLN 68 HA 0.10 0.22 0.84 -0.75 4.36 4.78 2jz8A3 GLN 68 HB2 0.02 -0.11 0.05 -0.04 2.15 2.07 2jz8A3 GLN 68 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2jz8A3 GLN 68 HG2 0.02 0.03 -0.06 -0.04 2.40 2.35 2jz8A3 GLN 68 HG3 0.04 0.07 -0.04 -0.04 2.39 2.41 2jz8A3 GLN 68 HE21 0.03 0.04 -0.10 -0.04 6.97 6.89 2jz8A3 GLN 68 HE22 0.03 -0.02 -0.12 -0.04 7.69 7.54 2jz8A3 THR 69 H 0.05 0.14 -0.04 -0.55 8.28 7.88 2jz8A3 THR 69 HA -0.04 -0.01 0.65 -0.75 4.39 4.24 2jz8A3 THR 69 HB 0.04 0.07 -0.05 -0.04 4.32 4.34 2jz8A3 THR 69 HG23 0.23 0.03 -0.05 -0.04 1.22 1.39 2jz8A3 ASN 70 H -0.05 0.09 0.14 -0.55 8.53 8.17 2jz8A3 ASN 70 HA -0.05 0.19 0.88 -0.75 4.76 5.02 2jz8A3 ASN 70 HB2 -0.08 0.05 0.18 -0.04 2.88 2.98 2jz8A3 ASN 70 HB3 -0.14 -0.03 0.18 -0.04 2.79 2.75 2jz8A3 ASN 70 HD21 -0.16 -0.06 0.05 -0.04 7.03 6.82 2jz8A3 ASN 70 HD22 -0.24 0.47 -0.05 -0.04 7.74 7.88 2jz8A3 PRO 71 HA 0.01 0.04 0.42 -0.51 4.44 4.40 2jz8A3 PRO 71 HB2 0.04 0.04 0.01 -0.04 2.28 2.33 2jz8A3 PRO 71 HB3 0.01 0.04 0.10 -0.04 2.02 2.14 2jz8A3 PRO 71 HG2 0.08 0.03 0.16 -0.04 2.03 2.25 2jz8A3 PRO 71 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 2jz8A3 PRO 71 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 2jz8A3 PRO 71 HD3 -0.01 0.19 0.24 -0.04 3.65 4.03 2jz8A3 THR 72 H 0.02 0.17 0.14 -0.55 8.28 8.06 2jz8A3 THR 72 HA 0.04 0.04 0.43 -0.75 4.39 4.15 2jz8A3 THR 72 HB 0.15 0.18 0.19 -0.04 4.32 4.80 2jz8A3 THR 72 HG23 0.08 -0.00 -0.05 -0.04 1.22 1.21 2jz8A3 GLY 73 H -0.05 0.66 -0.09 -0.55 8.43 8.40 2jz8A3 GLY 73 HA2 0.00 0.10 0.33 -0.51 4.01 3.93 2jz8A3 GLY 73 HA3 -0.57 -0.00 0.31 -0.51 4.01 3.24 2jz8A3 CYS 74 H 0.01 0.74 -0.13 -0.55 8.50 8.58 2jz8A3 CYS 74 HA 0.12 -0.04 0.67 -0.75 4.58 4.57 2jz8A3 CYS 74 HB2 0.29 -0.09 0.08 -0.04 2.97 3.21 2jz8A3 CYS 74 HB3 0.05 0.04 -0.18 -0.04 2.97 2.84 2jz8A3 LEU 75 H 0.27 -0.15 0.18 -0.55 8.37 8.12 2jz8A3 LEU 75 HA 0.04 0.57 0.68 -0.75 4.35 4.88 2jz8A3 LEU 75 HB2 0.05 0.20 0.17 -0.04 1.64 2.02 2jz8A3 LEU 75 HB3 0.00 -0.00 0.04 -0.04 1.64 1.63 2jz8A3 LEU 75 HG 0.11 -0.18 -0.30 -0.04 1.64 1.22 2jz8A3 LEU 75 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 2jz8A3 LEU 75 HD23 -0.09 0.04 -0.04 -0.04 0.89 0.76 2jz8A3 TYR 76 H 0.17 0.27 -0.45 -0.55 8.29 7.73 2jz8A3 TYR 76 HA 0.02 0.19 0.87 -0.75 4.56 4.89 2jz8A3 TYR 76 HB2 0.06 -0.13 -0.11 -0.04 3.06 2.84 2jz8A3 TYR 76 HB3 0.07 0.21 0.16 -0.04 2.98 3.37 2jz8A3 TYR 76 HD2 0.05 0.03 -0.02 -0.04 7.15 7.16 2jz8A3 TYR 76 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.77 2jz8A3 ASN 77 H -0.13 0.30 -0.03 -0.55 8.53 8.12 2jz8A3 ASN 77 HA -0.31 0.22 0.94 -0.75 4.76 4.86 2jz8A3 ASN 77 HB2 -0.12 0.04 0.07 -0.04 2.88 2.83 2jz8A3 ASN 77 HB3 -0.17 -0.03 0.04 -0.04 2.79 2.59 2jz8A3 ASN 77 HD21 -0.09 0.03 -0.02 -0.04 7.03 6.91 2jz8A3 ASN 77 HD22 -0.09 -0.03 -0.01 -0.04 7.74 7.57 2jz8A3 PRO 78 HA -0.22 0.09 0.34 -0.51 4.44 4.14 2jz8A3 PRO 78 HB2 -0.11 0.02 -0.02 -0.04 2.28 2.13 2jz8A3 PRO 78 HB3 -0.13 0.02 0.09 -0.04 2.02 1.97 2jz8A3 PRO 78 HG2 -0.14 0.03 0.04 -0.04 2.03 1.92 2jz8A3 PRO 78 HG3 -0.32 0.05 0.00 -0.04 2.03 1.71 2jz8A3 PRO 78 HD2 -0.23 0.09 0.16 -0.04 3.68 3.66 2jz8A3 PRO 78 HD3 -0.36 0.26 0.20 -0.04 3.65 3.72 2jz8A3 LYS 79 H -0.15 0.06 -0.59 -0.55 8.42 7.18 2jz8A3 LYS 79 HA -0.05 0.17 0.94 -0.75 4.32 4.62 2jz8A3 LYS 79 HB2 -0.07 -0.01 -0.02 -0.04 1.87 1.73 2jz8A3 LYS 79 HB3 -0.09 -0.01 0.12 -0.04 1.79 1.77 2jz8A3 LYS 79 HG2 -0.04 0.00 -0.21 -0.04 1.46 1.17 2jz8A3 LYS 79 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.41 2jz8A3 LYS 79 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 2jz8A3 LYS 79 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.57 2jz8A3 LYS 79 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2jz8A3 LYS 79 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 2jz8A3 LEU 80 H -0.09 0.23 0.10 -0.55 8.37 8.07 2jz8A3 LEU 80 HA -0.10 0.18 0.94 -0.75 4.35 4.61 2jz8A3 LEU 80 HB2 -0.19 -0.00 -0.02 -0.04 1.64 1.38 2jz8A3 LEU 80 HB3 -0.13 0.01 0.10 -0.04 1.64 1.59 2jz8A3 LEU 80 HG -0.09 0.11 -0.29 -0.04 1.64 1.33 2jz8A3 LEU 80 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.61 2jz8A3 LEU 80 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 2jz8A3 GLU 81 H -0.11 0.16 0.17 -0.55 8.60 8.27 2jz8A3 GLU 81 HA -0.12 0.13 0.77 -0.75 4.29 4.32 2jz8A3 GLU 81 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 2jz8A3 GLU 81 HB3 0.03 -0.02 0.01 -0.04 1.99 1.96 2jz8A3 GLU 81 HG2 0.06 0.12 0.06 -0.04 2.34 2.53 2jz8A3 GLU 81 HG3 0.10 0.07 0.09 -0.04 2.34 2.55 2jz8A3 HIS 82 H 0.10 -0.07 0.25 -0.55 8.41 8.15 2jz8A3 HIS 82 HA 0.06 0.30 0.87 -0.75 4.63 5.10 2jz8A3 HIS 82 HB2 0.06 -0.05 0.07 -0.04 3.26 3.31 2jz8A3 HIS 82 HB3 0.06 0.04 0.06 -0.04 3.20 3.32 2jz8A3 HIS 82 HD2 0.03 0.01 -0.05 -0.04 6.97 6.91 2jz8A3 HIS 82 HE1 0.01 0.00 0.04 -0.04 7.75 7.76 2jz8A3 HIS 83 H 0.20 -0.22 0.23 -0.55 8.41 8.07 2jz8A3 HIS 83 HA -0.02 0.34 0.94 -0.75 4.63 5.13 2jz8A3 HIS 83 HB2 0.02 0.04 -0.04 -0.04 3.26 3.24 2jz8A3 HIS 83 HB3 0.03 -0.13 0.06 -0.04 3.20 3.11 2jz8A3 HIS 83 HD2 -0.03 0.04 0.02 -0.04 6.97 6.96 2jz8A3 HIS 83 HE1 -0.07 0.02 0.01 -0.04 7.75 7.65 2jz8A3 HIS 84 H 0.15 -0.19 0.09 -0.55 8.41 7.91 2jz8A3 HIS 84 HA 0.06 0.04 0.27 -0.75 4.63 4.25 2jz8A3 HIS 84 HB2 -0.00 0.07 0.09 -0.04 3.26 3.38 2jz8A3 HIS 84 HB3 -0.00 -0.02 -0.13 -0.04 3.20 3.01 2jz8A3 HIS 84 HD2 -0.04 -0.03 -0.30 -0.04 6.97 6.56 2jz8A3 HIS 84 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.61 2jz8A3 HIS 85 H 0.24 -0.11 -0.40 -0.55 8.41 7.59 2jz8A3 HIS 85 HA 0.07 0.16 0.36 -0.75 4.63 4.47 2jz8A3 HIS 85 HB2 0.35 0.04 0.01 -0.04 3.26 3.62 2jz8A3 HIS 85 HB3 0.13 -0.09 0.03 -0.04 3.20 3.22 2jz8A3 HIS 85 HD2 0.09 0.04 0.03 -0.04 6.97 7.09 2jz8A3 HIS 85 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 2jz8A3 HIS 86 H 0.24 -0.07 -0.16 -0.55 8.41 7.87 2jz8A3 HIS 86 HA -0.06 0.05 0.62 -0.75 4.63 4.48 2jz8A3 HIS 86 HB2 0.04 -0.01 0.06 -0.04 3.26 3.31 2jz8A3 HIS 86 HB3 0.04 -0.05 0.11 -0.04 3.20 3.26 2jz8A3 HIS 86 HD2 0.00 -0.05 -0.02 -0.04 6.97 6.85 2jz8A3 HIS 86 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2jz8A3 HIS 87 H 0.10 0.14 0.09 -0.55 8.41 8.19 2jz8A3 HIS 87 HA -0.10 0.22 0.45 -0.75 4.63 4.44 2jz8A3 HIS 87 HB2 -0.03 0.09 0.02 -0.04 3.26 3.31 2jz8A3 HIS 87 HB3 -0.04 -0.03 0.10 -0.04 3.20 3.19 2jz8A3 HIS 87 HD2 -0.04 -0.02 0.02 -0.04 6.97 6.89 2jz8A3 HIS 87 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68