============================================================================= 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 -15.651 -4.111 0.360 -99.200 -91.000 HIS 8 0.900 -5.397 -1.944 -4.014 -99.200 -91.000 PHE 9 1.000 -2.070 2.651 1.462 -99.200 -91.000 TYR 15 0.840 0.037 13.252 0.708 -99.200 -91.000 PHE 25 1.000 3.929 -1.523 1.483 -99.200 -91.000 PHE 34 1.000 8.094 -2.160 -12.393 -99.200 -91.000 HIS 36 0.900 0.493 1.013 -18.411 -99.200 -91.000 HIS 38 0.900 5.175 1.953 -9.837 -99.200 -91.000 PHE 40 1.000 3.710 -7.937 -1.565 -99.200 -91.000 TYR 53 0.840 11.772 2.145 -11.074 -99.200 -91.000 TYR 58 0.840 5.052 2.992 0.654 -99.200 -91.000 TYR 60 0.840 4.027 -1.971 10.866 -99.200 -91.000 TYR 66 0.840 -5.874 -4.271 7.198 -99.200 -91.000 TYR 76 0.840 -8.542 3.055 -5.992 -99.200 -91.000 HIS 82 0.900 -17.024 3.014 -10.393 -99.200 -91.000 HIS 83 0.900 -17.436 8.268 -16.763 -99.200 -91.000 HIS 84 0.900 -23.651 4.368 -14.339 -99.200 -91.000 HIS 85 0.900 -16.211 -0.747 -19.535 -99.200 -91.000 HIS 86 0.900 -24.363 -3.734 -20.675 -99.200 -91.000 HIS 87 0.900 -23.024 -2.456 -12.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A10 MET 1 HA -0.03 -0.03 0.13 -0.75 4.52 3.84 2jz8A10 MET 1 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 2jz8A10 MET 1 HB3 -0.02 -0.01 -0.04 -0.04 2.03 1.91 2jz8A10 MET 1 HG2 -0.09 -0.01 0.06 -0.04 2.63 2.56 2jz8A10 MET 1 HG3 -0.04 -0.00 0.06 -0.04 2.56 2.54 2jz8A10 MET 1 HE3 -0.14 0.01 -0.00 -0.04 2.10 1.92 2jz8A10 ALA 2 H -0.06 0.29 0.10 -0.55 8.40 8.18 2jz8A10 ALA 2 HA -0.18 0.15 0.95 -0.75 4.34 4.50 2jz8A10 ALA 2 HB3 -0.25 -0.00 0.01 -0.04 1.41 1.12 2jz8A10 ASP 3 H -0.24 0.21 0.13 -0.55 8.40 7.95 2jz8A10 ASP 3 HA -0.12 0.17 0.92 -0.75 4.63 4.85 2jz8A10 ASP 3 HB2 -0.07 0.04 -0.06 -0.04 2.71 2.57 2jz8A10 ASP 3 HB3 -0.10 -0.01 0.10 -0.04 2.70 2.65 2jz8A10 TYR 4 H 0.03 0.20 0.07 -0.55 8.29 8.04 2jz8A10 TYR 4 HA 0.02 0.16 0.92 -0.75 4.56 4.90 2jz8A10 TYR 4 HB2 0.02 -0.02 0.18 -0.04 3.06 3.20 2jz8A10 TYR 4 HB3 0.04 0.06 0.05 -0.04 2.98 3.08 2jz8A10 TYR 4 HD2 0.02 0.03 -0.01 -0.04 7.15 7.14 2jz8A10 TYR 4 HE2 0.02 0.01 -0.04 -0.04 6.85 6.79 2jz8A10 ASN 5 H 0.10 0.21 0.02 -0.55 8.53 8.31 2jz8A10 ASN 5 HA 0.10 0.19 0.83 -0.75 4.76 5.12 2jz8A10 ASN 5 HB2 0.07 -0.17 0.20 -0.04 2.88 2.93 2jz8A10 ASN 5 HB3 0.05 0.01 -0.05 -0.04 2.79 2.76 2jz8A10 ASN 5 HD21 0.01 -0.08 -0.21 -0.04 7.03 6.71 2jz8A10 ASN 5 HD22 0.02 0.03 -0.02 -0.04 7.74 7.74 2jz8A10 ILE 6 H 0.07 0.06 0.11 -0.55 8.25 7.94 2jz8A10 ILE 6 HA 0.16 0.11 0.41 -0.75 4.18 4.11 2jz8A10 ILE 6 HB -0.01 0.12 0.07 -0.04 1.89 2.03 2jz8A10 ILE 6 HG12 0.01 -0.09 0.10 -0.04 1.49 1.47 2jz8A10 ILE 6 HG13 -0.21 0.03 -0.10 -0.04 1.21 0.89 2jz8A10 ILE 6 HG23 0.17 -0.01 0.05 -0.04 0.93 1.10 2jz8A10 ILE 6 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 2jz8A10 PRO 7 HA -0.13 0.01 0.42 -0.51 4.44 4.23 2jz8A10 PRO 7 HB2 -0.57 -0.01 0.03 -0.04 2.28 1.69 2jz8A10 PRO 7 HB3 -0.24 -0.01 0.11 -0.04 2.02 1.84 2jz8A10 PRO 7 HG2 -0.41 0.09 0.10 -0.04 2.03 1.76 2jz8A10 PRO 7 HG3 -0.21 0.05 0.11 -0.04 2.03 1.94 2jz8A10 PRO 7 HD2 -0.22 0.08 0.20 -0.04 3.68 3.70 2jz8A10 PRO 7 HD3 -0.05 0.12 0.26 -0.04 3.65 3.93 2jz8A10 HIS 8 H -0.04 0.09 0.22 -0.55 8.41 8.14 2jz8A10 HIS 8 HA -0.32 0.21 0.83 -0.75 4.63 4.59 2jz8A10 HIS 8 HB2 -0.26 -0.04 0.08 -0.04 3.26 3.00 2jz8A10 HIS 8 HB3 -0.11 -0.01 0.09 -0.04 3.20 3.13 2jz8A10 HIS 8 HD2 -0.08 -0.08 0.05 -0.04 6.97 6.82 2jz8A10 HIS 8 HE1 -0.10 -0.06 -0.00 -0.04 7.75 7.55 2jz8A10 PHE 9 H 0.17 0.17 0.12 -0.55 8.34 8.25 2jz8A10 PHE 9 HA 0.11 0.16 0.73 -0.75 4.62 4.87 2jz8A10 PHE 9 HB2 0.12 -0.01 -0.01 -0.04 3.15 3.21 2jz8A10 PHE 9 HB3 0.06 0.00 -0.02 -0.04 3.06 3.07 2jz8A10 PHE 9 HD2 0.02 -0.10 -0.04 -0.04 7.28 7.12 2jz8A10 PHE 9 HE2 -0.14 -0.04 -0.07 -0.04 7.38 7.10 2jz8A10 PHE 9 HZ -0.17 -0.02 -0.06 -0.04 7.32 7.03 2jz8A10 GLN 10 H 0.23 0.29 0.18 -0.55 8.47 8.62 2jz8A10 GLN 10 HA 0.15 0.15 0.94 -0.75 4.36 4.84 2jz8A10 GLN 10 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 2jz8A10 GLN 10 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.93 2jz8A10 GLN 10 HG2 -0.02 -0.41 -0.11 -0.04 2.40 1.82 2jz8A10 GLN 10 HG3 0.08 -0.07 -0.09 -0.04 2.39 2.27 2jz8A10 GLN 10 HE21 0.11 -0.05 -0.24 -0.04 6.97 6.75 2jz8A10 GLN 10 HE22 0.08 -0.08 -0.12 -0.04 7.69 7.53 2jz8A10 ASN 11 H 0.10 0.27 0.12 -0.55 8.53 8.47 2jz8A10 ASN 11 HA 0.23 0.15 0.80 -0.75 4.76 5.19 2jz8A10 ASN 11 HB2 0.18 -0.15 -0.00 -0.04 2.88 2.87 2jz8A10 ASN 11 HB3 0.20 0.08 -0.13 -0.04 2.79 2.90 2jz8A10 ASN 11 HD21 0.12 -0.03 -0.04 -0.04 7.03 7.03 2jz8A10 ASN 11 HD22 0.07 0.06 0.03 -0.04 7.74 7.86 2jz8A10 ASP 12 H 0.12 0.18 0.08 -0.55 8.40 8.23 2jz8A10 ASP 12 HA 0.01 0.19 0.71 -0.75 4.63 4.79 2jz8A10 ASP 12 HB2 0.01 -0.12 0.21 -0.04 2.71 2.77 2jz8A10 ASP 12 HB3 -0.00 0.06 0.05 -0.04 2.70 2.77 2jz8A10 LEU 13 H -0.08 0.10 0.13 -0.55 8.37 7.97 2jz8A10 LEU 13 HA -0.08 0.17 0.59 -0.75 4.35 4.28 2jz8A10 LEU 13 HB2 -0.12 0.02 0.15 -0.04 1.64 1.65 2jz8A10 LEU 13 HB3 -0.09 -0.03 0.09 -0.04 1.64 1.58 2jz8A10 LEU 13 HG -0.46 0.24 -0.13 -0.04 1.64 1.25 2jz8A10 LEU 13 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.76 2jz8A10 LEU 13 HD23 -0.11 -0.06 0.08 -0.04 0.89 0.77 2jz8A10 GLY 14 H -0.15 -0.16 -0.46 -0.55 8.43 7.11 2jz8A10 GLY 14 HA2 -0.04 0.00 0.21 -0.51 4.01 3.67 2jz8A10 GLY 14 HA3 -0.11 0.23 0.57 -0.51 4.01 4.18 2jz8A10 TYR 15 H 0.05 0.27 0.05 -0.55 8.29 8.11 2jz8A10 TYR 15 HA -0.03 0.12 0.71 -0.75 4.56 4.60 2jz8A10 TYR 15 HB2 -0.05 -0.00 -0.03 -0.04 3.06 2.93 2jz8A10 TYR 15 HB3 -0.07 0.05 -0.15 -0.04 2.98 2.77 2jz8A10 TYR 15 HD2 -0.02 -0.03 -0.06 -0.04 7.15 7.00 2jz8A10 TYR 15 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.79 2jz8A10 LYS 16 H 0.03 0.16 0.06 -0.55 8.42 8.12 2jz8A10 LYS 16 HA -0.01 0.39 0.43 -0.75 4.32 4.37 2jz8A10 LYS 16 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 2jz8A10 LYS 16 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 2jz8A10 LYS 16 HG2 -0.02 -0.05 -0.15 -0.04 1.46 1.20 2jz8A10 LYS 16 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2jz8A10 LYS 16 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2jz8A10 LYS 16 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2jz8A10 LYS 16 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2jz8A10 LYS 16 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2jz8A10 ILE 17 H 0.01 0.08 -0.20 -0.55 8.25 7.59 2jz8A10 ILE 17 HA -0.12 0.13 0.55 -0.75 4.18 3.99 2jz8A10 ILE 17 HB -0.03 -0.05 0.06 -0.04 1.89 1.83 2jz8A10 ILE 17 HG12 -0.04 0.03 -0.11 -0.04 1.49 1.33 2jz8A10 ILE 17 HG13 -0.03 -0.14 -0.50 -0.04 1.21 0.50 2jz8A10 ILE 17 HG23 -0.06 0.03 -0.17 -0.04 0.93 0.69 2jz8A10 ILE 17 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2jz8A10 ILE 18 H -0.30 0.46 -0.43 -0.55 8.25 7.44 2jz8A10 ILE 18 HA -0.19 0.09 0.96 -0.75 4.18 4.29 2jz8A10 ILE 18 HB -0.41 0.11 -0.02 -0.04 1.89 1.54 2jz8A10 ILE 18 HG12 -0.24 0.01 -0.16 -0.04 1.49 1.06 2jz8A10 ILE 18 HG13 -0.11 -0.02 -0.42 -0.04 1.21 0.61 2jz8A10 ILE 18 HG23 -0.34 -0.02 -0.21 -0.04 0.93 0.32 2jz8A10 ILE 18 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.62 2jz8A10 GLU 19 H -0.16 0.08 0.13 -0.55 8.60 8.10 2jz8A10 GLU 19 HA -0.08 -0.07 1.02 -0.75 4.29 4.40 2jz8A10 GLU 19 HB2 -0.11 -0.04 0.17 -0.04 2.09 2.07 2jz8A10 GLU 19 HB3 -0.09 0.11 0.12 -0.04 1.99 2.09 2jz8A10 GLU 19 HG2 -0.06 -0.02 -0.02 -0.04 2.34 2.20 2jz8A10 GLU 19 HG3 -0.08 -0.03 -0.04 -0.04 2.34 2.15 2jz8A10 ILE 20 H -0.08 0.80 0.46 -0.55 8.25 8.89 2jz8A10 ILE 20 HA -0.16 0.04 0.85 -0.75 4.18 4.15 2jz8A10 ILE 20 HB -0.20 -0.08 0.03 -0.04 1.89 1.61 2jz8A10 ILE 20 HG12 -0.17 -0.02 -0.05 -0.04 1.49 1.21 2jz8A10 ILE 20 HG13 -0.09 0.04 -0.07 -0.04 1.21 1.05 2jz8A10 ILE 20 HG23 -0.62 -0.01 -0.29 -0.04 0.93 -0.03 2jz8A10 ILE 20 HD13 -1.12 -0.01 -0.18 -0.04 0.88 -0.47 2jz8A10 GLY 21 H -0.05 0.12 0.16 -0.55 8.43 8.12 2jz8A10 GLY 21 HA2 -0.13 0.15 0.88 -0.51 4.01 4.40 2jz8A10 GLY 21 HA3 -0.03 0.31 0.24 -0.51 4.01 4.02 2jz8A10 VAL 22 H 0.14 0.20 -0.43 -0.55 8.24 7.61 2jz8A10 VAL 22 HA 0.24 0.14 0.82 -0.75 4.13 4.58 2jz8A10 VAL 22 HB 0.13 -0.02 0.03 -0.04 2.12 2.22 2jz8A10 VAL 22 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.79 2jz8A10 VAL 22 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 2jz8A10 LYS 23 H 0.08 0.14 0.13 -0.55 8.42 8.22 2jz8A10 LYS 23 HA -0.22 0.22 0.71 -0.75 4.32 4.29 2jz8A10 LYS 23 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 2jz8A10 LYS 23 HB3 -0.13 -0.06 -0.00 -0.04 1.79 1.56 2jz8A10 LYS 23 HG2 -0.85 0.09 -0.12 -0.04 1.46 0.54 2jz8A10 LYS 23 HG3 -0.19 0.00 -0.08 -0.04 1.46 1.16 2jz8A10 LYS 23 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 2jz8A10 LYS 23 HD3 -0.14 0.00 -0.07 -0.04 1.68 1.43 2jz8A10 LYS 23 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2jz8A10 LYS 23 HE3 -0.11 0.03 -0.07 -0.04 2.99 2.80 2jz8A10 GLU 24 H 0.12 0.06 0.01 -0.55 8.60 8.24 2jz8A10 GLU 24 HA -0.00 0.21 1.02 -0.75 4.29 4.76 2jz8A10 GLU 24 HB2 0.15 -0.02 0.12 -0.04 2.09 2.31 2jz8A10 GLU 24 HB3 0.31 0.05 0.01 -0.04 1.99 2.31 2jz8A10 GLU 24 HG2 0.13 0.05 -0.08 -0.04 2.34 2.40 2jz8A10 GLU 24 HG3 0.07 -0.15 -0.31 -0.04 2.34 1.91 2jz8A10 PHE 25 H -0.72 0.58 0.25 -0.55 8.34 7.90 2jz8A10 PHE 25 HA -0.21 0.10 0.55 -0.75 4.62 4.31 2jz8A10 PHE 25 HB2 -0.13 0.03 0.03 -0.04 3.15 3.04 2jz8A10 PHE 25 HB3 -0.10 0.04 -0.31 -0.04 3.06 2.65 2jz8A10 PHE 25 HD2 -0.25 -0.07 -0.48 -0.04 7.28 6.44 2jz8A10 PHE 25 HE2 -0.78 -0.02 -0.32 -0.04 7.38 6.22 2jz8A10 PHE 25 HZ -0.52 -0.01 -0.26 -0.04 7.32 6.50 2jz8A10 MET 26 H -0.04 0.29 0.12 -0.55 8.47 8.30 2jz8A10 MET 26 HA -0.43 0.02 0.89 -0.75 4.52 4.24 2jz8A10 MET 26 HB2 0.15 -0.07 -0.22 -0.04 2.15 1.98 2jz8A10 MET 26 HB3 0.06 0.03 -0.09 -0.04 2.03 1.99 2jz8A10 MET 26 HG2 0.13 0.27 -0.34 -0.04 2.63 2.65 2jz8A10 MET 26 HG3 0.13 -0.08 -0.44 -0.04 2.56 2.13 2jz8A10 MET 26 HE3 0.18 0.01 -0.10 -0.04 2.10 2.15 2jz8A10 CYS 27 H 0.02 0.53 0.14 -0.55 8.50 8.65 2jz8A10 CYS 27 HA 0.22 0.00 0.45 -0.75 4.58 4.50 2jz8A10 CYS 27 HB2 0.24 -0.00 0.10 -0.04 2.97 3.27 2jz8A10 CYS 27 HB3 0.30 -0.08 0.05 -0.04 2.97 3.20 2jz8A10 VAL 28 H 0.16 0.06 0.17 -0.55 8.24 8.08 2jz8A10 VAL 28 HA 0.18 -0.01 0.33 -0.75 4.13 3.88 2jz8A10 VAL 28 HB 0.03 0.00 0.17 -0.04 2.12 2.28 2jz8A10 VAL 28 HG13 0.10 -0.01 -0.03 -0.04 0.97 0.99 2jz8A10 VAL 28 HG23 0.20 -0.03 0.20 -0.04 0.95 1.27 2jz8A10 GLY 29 H 0.13 0.20 0.24 -0.55 8.43 8.45 2jz8A10 GLY 29 HA2 0.02 -0.01 0.31 -0.51 4.01 3.81 2jz8A10 GLY 29 HA3 0.06 0.10 0.74 -0.51 4.01 4.39 2jz8A10 ALA 30 H 0.03 0.11 0.17 -0.55 8.40 8.17 2jz8A10 ALA 30 HA 0.04 0.20 0.87 -0.75 4.34 4.70 2jz8A10 ALA 30 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2jz8A10 THR 31 H 0.04 0.12 0.06 -0.55 8.28 7.95 2jz8A10 THR 31 HA 0.07 0.15 0.50 -0.75 4.39 4.35 2jz8A10 THR 31 HB 0.02 -0.02 0.22 -0.04 4.32 4.50 2jz8A10 THR 31 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 2jz8A10 GLN 32 H 0.06 0.62 0.24 -0.55 8.47 8.84 2jz8A10 GLN 32 HA 0.02 0.12 0.66 -0.75 4.36 4.41 2jz8A10 GLN 32 HB2 0.02 -0.01 -0.08 -0.04 2.15 2.04 2jz8A10 GLN 32 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 2jz8A10 GLN 32 HG2 0.01 0.06 -0.04 -0.04 2.40 2.38 2jz8A10 GLN 32 HG3 0.01 -0.14 -0.74 -0.04 2.39 1.48 2jz8A10 GLN 32 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 2jz8A10 GLN 32 HE22 -0.00 -0.03 -0.10 -0.04 7.69 7.52 2jz8A10 PRO 33 HA 0.07 -0.03 0.36 -0.51 4.44 4.33 2jz8A10 PRO 33 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 2jz8A10 PRO 33 HB3 0.03 0.03 0.06 -0.04 2.02 2.11 2jz8A10 PRO 33 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2jz8A10 PRO 33 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2jz8A10 PRO 33 HD2 0.00 0.09 0.17 -0.04 3.68 3.91 2jz8A10 PRO 33 HD3 0.01 0.13 0.17 -0.04 3.65 3.93 2jz8A10 PHE 34 H 0.20 0.02 0.15 -0.55 8.34 8.15 2jz8A10 PHE 34 HA 0.04 0.26 0.38 -0.75 4.62 4.55 2jz8A10 PHE 34 HB2 0.02 -0.02 0.09 -0.04 3.15 3.19 2jz8A10 PHE 34 HB3 -0.01 -0.08 0.15 -0.04 3.06 3.08 2jz8A10 PHE 34 HD2 -0.01 -0.02 -0.20 -0.04 7.28 7.01 2jz8A10 PHE 34 HE2 -0.23 -0.07 -0.02 -0.04 7.38 7.03 2jz8A10 PHE 34 HZ -0.50 -0.02 -0.05 -0.04 7.32 6.71 2jz8A10 ASP 35 H -0.35 0.46 0.13 -0.55 8.40 8.08 2jz8A10 ASP 35 HA -0.25 0.02 0.47 -0.75 4.63 4.11 2jz8A10 ASP 35 HB2 -0.10 0.14 -0.12 -0.04 2.71 2.59 2jz8A10 ASP 35 HB3 -0.18 -0.09 0.05 -0.04 2.70 2.44 2jz8A10 HIS 36 H -0.10 0.15 0.18 -0.55 8.41 8.09 2jz8A10 HIS 36 HA -0.07 0.16 0.93 -0.75 4.63 4.90 2jz8A10 HIS 36 HB2 -0.04 0.00 0.17 -0.04 3.26 3.35 2jz8A10 HIS 36 HB3 -0.03 -0.02 0.03 -0.04 3.20 3.14 2jz8A10 HIS 36 HD2 -0.05 0.12 -0.17 -0.04 6.97 6.83 2jz8A10 HIS 36 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2jz8A10 PRO 37 HA 0.05 0.19 0.77 -0.51 4.44 4.93 2jz8A10 PRO 37 HB2 0.08 0.20 0.00 -0.04 2.28 2.52 2jz8A10 PRO 37 HB3 0.07 -0.09 0.23 -0.04 2.02 2.19 2jz8A10 PRO 37 HG2 0.03 0.09 0.03 -0.04 2.03 2.15 2jz8A10 PRO 37 HG3 0.04 -0.15 0.14 -0.04 2.03 2.02 2jz8A10 PRO 37 HD2 -0.02 0.17 0.26 -0.04 3.68 4.05 2jz8A10 PRO 37 HD3 0.07 0.03 0.23 -0.04 3.65 3.93 2jz8A10 HIS 38 H 0.18 0.27 -0.03 -0.55 8.41 8.28 2jz8A10 HIS 38 HA 0.11 0.17 0.76 -0.75 4.63 4.91 2jz8A10 HIS 38 HB2 0.17 0.00 -0.00 -0.04 3.26 3.39 2jz8A10 HIS 38 HB3 0.30 -0.26 0.24 -0.04 3.20 3.43 2jz8A10 HIS 38 HD2 -0.18 0.07 -0.62 -0.04 6.97 6.19 2jz8A10 HIS 38 HE1 0.17 -0.10 -0.09 -0.04 7.75 7.68 2jz8A10 ILE 39 H 0.42 0.17 0.16 -0.55 8.25 8.44 2jz8A10 ILE 39 HA 0.23 0.16 0.57 -0.75 4.18 4.38 2jz8A10 ILE 39 HB 0.05 0.00 0.05 -0.04 1.89 1.95 2jz8A10 ILE 39 HG12 0.05 0.19 0.12 -0.04 1.49 1.81 2jz8A10 ILE 39 HG13 0.04 -0.03 0.11 -0.04 1.21 1.29 2jz8A10 ILE 39 HG23 0.09 0.02 -0.06 -0.04 0.93 0.94 2jz8A10 ILE 39 HD13 -0.08 -0.01 0.04 -0.04 0.88 0.78 2jz8A10 PHE 40 H 0.18 0.11 0.18 -0.55 8.34 8.26 2jz8A10 PHE 40 HA -0.11 0.06 0.82 -0.75 4.62 4.64 2jz8A10 PHE 40 HB2 -0.03 0.01 0.08 -0.04 3.15 3.17 2jz8A10 PHE 40 HB3 -0.06 -0.04 0.09 -0.04 3.06 3.01 2jz8A10 PHE 40 HD2 -0.08 -0.05 -0.23 -0.04 7.28 6.87 2jz8A10 PHE 40 HE2 -0.06 -0.05 -0.17 -0.04 7.38 7.05 2jz8A10 PHE 40 HZ -0.04 -0.07 -0.11 -0.04 7.32 7.06 2jz8A10 ILE 41 H -1.20 0.67 0.35 -0.55 8.25 7.52 2jz8A10 ILE 41 HA -0.28 0.12 0.97 -0.75 4.18 4.23 2jz8A10 ILE 41 HB -1.71 -0.04 -0.09 -0.04 1.89 0.01 2jz8A10 ILE 41 HG12 -0.14 0.06 -0.15 -0.04 1.49 1.22 2jz8A10 ILE 41 HG13 -0.28 -0.03 -0.47 -0.04 1.21 0.38 2jz8A10 ILE 41 HG23 -0.18 0.01 -0.23 -0.04 0.93 0.49 2jz8A10 ILE 41 HD13 0.04 -0.00 -0.20 -0.04 0.88 0.68 2jz8A10 ASP 42 H -0.13 0.15 0.15 -0.55 8.40 8.02 2jz8A10 ASP 42 HA -0.14 0.28 1.07 -0.75 4.63 5.09 2jz8A10 ASP 42 HB2 0.03 -0.02 0.15 -0.04 2.71 2.82 2jz8A10 ASP 42 HB3 0.11 0.02 0.07 -0.04 2.70 2.86 2jz8A10 MET 43 H -0.01 0.71 0.28 -0.55 8.47 8.90 2jz8A10 MET 43 HA 0.02 0.19 0.82 -0.75 4.52 4.79 2jz8A10 MET 43 HB2 0.10 0.05 -0.03 -0.04 2.15 2.23 2jz8A10 MET 43 HB3 -0.17 -0.05 0.13 -0.04 2.03 1.90 2jz8A10 MET 43 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.61 2jz8A10 MET 43 HG3 0.01 0.09 0.07 -0.04 2.56 2.69 2jz8A10 MET 43 HE3 0.14 0.00 -0.20 -0.04 2.10 2.00 2jz8A10 GLY 44 H -0.01 0.05 -0.26 -0.55 8.43 7.66 2jz8A10 GLY 44 HA2 -0.04 0.19 0.55 -0.51 4.01 4.21 2jz8A10 GLY 44 HA3 -0.02 -0.02 0.35 -0.51 4.01 3.81 2jz8A10 SER 45 H -0.01 0.52 -0.49 -0.55 8.46 7.94 2jz8A10 SER 45 HA 0.00 0.07 0.45 -0.75 4.49 4.26 2jz8A10 SER 45 HB2 0.00 0.12 -0.18 -0.04 3.95 3.85 2jz8A10 SER 45 HB3 0.01 -0.15 0.00 -0.04 3.93 3.75 2jz8A10 THR 46 H 0.01 0.09 0.03 -0.55 8.28 7.86 2jz8A10 THR 46 HA 0.02 0.16 0.76 -0.75 4.39 4.58 2jz8A10 THR 46 HB 0.03 -0.11 0.17 -0.04 4.32 4.37 2jz8A10 THR 46 HG23 0.01 0.00 0.04 -0.04 1.22 1.23 2jz8A10 ASP 47 H 0.03 0.08 0.19 -0.55 8.40 8.15 2jz8A10 ASP 47 HA 0.06 0.19 0.50 -0.75 4.63 4.63 2jz8A10 ASP 47 HB2 0.04 -0.01 0.14 -0.04 2.71 2.83 2jz8A10 ASP 47 HB3 0.04 -0.03 0.11 -0.04 2.70 2.78 2jz8A10 GLU 48 H 0.04 -0.00 0.03 -0.55 8.60 8.12 2jz8A10 GLU 48 HA 0.09 0.32 1.06 -0.75 4.29 5.00 2jz8A10 GLU 48 HB2 0.05 0.10 -0.03 -0.04 2.09 2.17 2jz8A10 GLU 48 HB3 0.04 -0.02 -0.04 -0.04 1.99 1.93 2jz8A10 GLU 48 HG2 0.03 -0.12 0.10 -0.04 2.34 2.31 2jz8A10 GLU 48 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 2jz8A10 LYS 49 H 0.14 0.57 0.22 -0.55 8.42 8.81 2jz8A10 LYS 49 HA 0.09 0.09 0.91 -0.75 4.32 4.66 2jz8A10 LYS 49 HB2 0.20 0.01 -0.01 -0.04 1.87 2.03 2jz8A10 LYS 49 HB3 0.12 0.06 -0.03 -0.04 1.79 1.91 2jz8A10 LYS 49 HG2 0.07 -0.05 -0.39 -0.04 1.46 1.04 2jz8A10 LYS 49 HG3 0.05 0.37 0.08 -0.04 1.46 1.92 2jz8A10 LYS 49 HD2 0.03 0.00 0.07 -0.04 1.69 1.75 2jz8A10 LYS 49 HD3 0.04 0.04 0.08 -0.04 1.68 1.79 2jz8A10 LYS 49 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2jz8A10 LYS 49 HE3 0.02 -0.17 -0.07 -0.04 2.99 2.73 2jz8A10 ILE 50 H 0.09 0.16 0.13 -0.55 8.25 8.08 2jz8A10 ILE 50 HA 0.15 0.05 0.89 -0.75 4.18 4.52 2jz8A10 ILE 50 HB 0.04 0.03 0.01 -0.04 1.89 1.93 2jz8A10 ILE 50 HG12 0.04 0.04 0.07 -0.04 1.49 1.59 2jz8A10 ILE 50 HG13 -0.00 -0.11 0.16 -0.04 1.21 1.22 2jz8A10 ILE 50 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 2jz8A10 ILE 50 HD13 -0.00 0.02 0.04 -0.04 0.88 0.89 2jz8A10 CYS 51 H 0.15 -0.03 0.02 -0.55 8.50 8.10 2jz8A10 CYS 51 HA 0.22 0.27 0.71 -0.75 4.58 5.02 2jz8A10 CYS 51 HB2 0.64 0.06 -0.09 -0.04 2.97 3.53 2jz8A10 CYS 51 HB3 0.26 -0.18 -0.03 -0.04 2.97 2.98 2jz8A10 PRO 52 HA -0.17 -0.04 0.50 -0.51 4.44 4.22 2jz8A10 PRO 52 HB2 0.06 0.03 0.14 -0.04 2.28 2.47 2jz8A10 PRO 52 HB3 -0.14 0.02 0.08 -0.04 2.02 1.94 2jz8A10 PRO 52 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 2jz8A10 PRO 52 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 2jz8A10 PRO 52 HD2 0.08 0.09 0.17 -0.04 3.68 3.98 2jz8A10 PRO 52 HD3 0.05 0.41 0.18 -0.04 3.65 4.25 2jz8A10 TYR 53 H -0.26 0.05 0.17 -0.55 8.29 7.70 2jz8A10 TYR 53 HA 0.07 -0.06 0.39 -0.75 4.56 4.22 2jz8A10 TYR 53 HB2 -0.17 0.24 0.28 -0.04 3.06 3.36 2jz8A10 TYR 53 HB3 0.01 0.03 0.08 -0.04 2.98 3.06 2jz8A10 TYR 53 HD2 0.05 0.07 -0.14 -0.04 7.15 7.08 2jz8A10 TYR 53 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.73 2jz8A10 CYS 54 H 0.13 0.04 0.02 -0.55 8.50 8.14 2jz8A10 CYS 54 HA 0.18 0.05 0.22 -0.75 4.58 4.28 2jz8A10 CYS 54 HB2 0.25 -0.05 -0.12 -0.04 2.97 3.01 2jz8A10 CYS 54 HB3 0.15 0.00 -0.17 -0.04 2.97 2.91 2jz8A10 SER 55 H 0.08 0.24 0.06 -0.55 8.46 8.29 2jz8A10 SER 55 HA 0.00 -0.11 0.47 -0.75 4.49 4.09 2jz8A10 SER 55 HB2 0.02 0.26 0.48 -0.04 3.95 4.67 2jz8A10 SER 55 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 2jz8A10 THR 56 H -0.09 -0.08 0.17 -0.55 8.28 7.73 2jz8A10 THR 56 HA -0.15 0.28 0.41 -0.75 4.39 4.19 2jz8A10 THR 56 HB -0.45 -0.07 -0.08 -0.04 4.32 3.68 2jz8A10 THR 56 HG23 -0.22 0.03 -0.05 -0.04 1.22 0.94 2jz8A10 LEU 57 H -0.13 0.31 0.20 -0.55 8.37 8.21 2jz8A10 LEU 57 HA -0.07 -0.09 0.36 -0.75 4.35 3.80 2jz8A10 LEU 57 HB2 -0.04 -0.03 0.16 -0.04 1.64 1.68 2jz8A10 LEU 57 HB3 -0.07 -0.02 0.19 -0.04 1.64 1.69 2jz8A10 LEU 57 HG -0.02 0.08 -0.33 -0.04 1.64 1.33 2jz8A10 LEU 57 HD13 0.02 0.01 -0.22 -0.04 0.93 0.69 2jz8A10 LEU 57 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2jz8A10 TYR 58 H 0.10 0.48 0.34 -0.55 8.29 8.67 2jz8A10 TYR 58 HA -0.10 0.78 0.84 -0.75 4.56 5.33 2jz8A10 TYR 58 HB2 0.08 0.01 0.16 -0.04 3.06 3.26 2jz8A10 TYR 58 HB3 -0.19 -0.02 0.00 -0.04 2.98 2.73 2jz8A10 TYR 58 HD2 -0.12 0.04 -0.19 -0.04 7.15 6.84 2jz8A10 TYR 58 HE2 -0.03 -0.09 -0.17 -0.04 6.85 6.51 2jz8A10 ARG 59 H -0.00 0.36 0.42 -0.55 8.46 8.69 2jz8A10 ARG 59 HA 0.07 0.17 1.06 -0.75 4.34 4.89 2jz8A10 ARG 59 HB2 -0.03 -0.00 0.01 -0.04 1.90 1.84 2jz8A10 ARG 59 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.69 2jz8A10 ARG 59 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 2jz8A10 ARG 59 HG3 0.01 0.03 -0.18 -0.04 1.67 1.49 2jz8A10 ARG 59 HD2 -0.02 0.03 -0.15 -0.04 3.22 3.03 2jz8A10 ARG 59 HD3 -0.02 -0.02 -0.08 -0.04 3.22 3.07 2jz8A10 TYR 60 H 0.13 0.31 0.29 -0.55 8.29 8.47 2jz8A10 TYR 60 HA -0.03 0.38 1.14 -0.75 4.56 5.30 2jz8A10 TYR 60 HB2 0.00 0.01 -0.00 -0.04 3.06 3.03 2jz8A10 TYR 60 HB3 0.01 0.04 0.16 -0.04 2.98 3.15 2jz8A10 TYR 60 HD2 -0.01 0.04 -0.14 -0.04 7.15 7.00 2jz8A10 TYR 60 HE2 0.02 -0.08 -0.43 -0.04 6.85 6.32 2jz8A10 ASP 61 H -0.63 0.38 0.24 -0.55 8.40 7.84 2jz8A10 ASP 61 HA -0.13 0.21 0.83 -0.75 4.63 4.79 2jz8A10 ASP 61 HB2 -0.10 0.07 -0.19 -0.04 2.71 2.45 2jz8A10 ASP 61 HB3 -0.16 -0.03 0.02 -0.04 2.70 2.49 2jz8A10 PRO 62 HA -0.09 0.13 0.37 -0.51 4.44 4.34 2jz8A10 PRO 62 HB2 -0.02 0.04 -0.04 -0.04 2.28 2.22 2jz8A10 PRO 62 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2jz8A10 PRO 62 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.03 2jz8A10 PRO 62 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2jz8A10 PRO 62 HD2 -0.06 0.10 0.26 -0.04 3.68 3.94 2jz8A10 PRO 62 HD3 -0.00 0.19 0.14 -0.04 3.65 3.93 2jz8A10 SER 63 H -0.10 0.06 -0.36 -0.55 8.46 7.51 2jz8A10 SER 63 HA -0.04 0.12 0.46 -0.75 4.49 4.27 2jz8A10 SER 63 HB2 -0.06 0.00 -0.04 -0.04 3.95 3.81 2jz8A10 SER 63 HB3 -0.04 0.00 0.06 -0.04 3.93 3.91 2jz8A10 LEU 64 H -0.18 0.32 -0.47 -0.55 8.37 7.49 2jz8A10 LEU 64 HA -0.08 -0.00 0.70 -0.75 4.35 4.22 2jz8A10 LEU 64 HB2 -0.30 0.10 0.25 -0.04 1.64 1.65 2jz8A10 LEU 64 HB3 -0.13 0.21 -0.03 -0.04 1.64 1.64 2jz8A10 LEU 64 HG -0.14 -0.18 -0.09 -0.04 1.64 1.19 2jz8A10 LEU 64 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.65 2jz8A10 LEU 64 HD23 -0.08 0.00 -0.24 -0.04 0.89 0.52 2jz8A10 SER 65 H -0.03 0.12 0.15 -0.55 8.46 8.15 2jz8A10 SER 65 HA 0.04 0.18 0.60 -0.75 4.49 4.55 2jz8A10 SER 65 HB2 0.03 -0.07 0.04 -0.04 3.95 3.90 2jz8A10 SER 65 HB3 0.06 -0.08 0.17 -0.04 3.93 4.03 2jz8A10 TYR 66 H 0.18 0.12 0.20 -0.55 8.29 8.24 2jz8A10 TYR 66 HA 0.05 0.28 0.40 -0.75 4.56 4.54 2jz8A10 TYR 66 HB2 0.04 0.03 0.20 -0.04 3.06 3.28 2jz8A10 TYR 66 HB3 0.02 -0.06 0.11 -0.04 2.98 3.02 2jz8A10 TYR 66 HD2 0.04 0.01 -0.04 -0.04 7.15 7.12 2jz8A10 TYR 66 HE2 0.03 0.01 0.01 -0.04 6.85 6.85 2jz8A10 ASN 67 H 0.11 0.02 -0.30 -0.55 8.53 7.82 2jz8A10 ASN 67 HA 0.00 0.17 0.57 -0.75 4.76 4.75 2jz8A10 ASN 67 HB2 0.05 -0.02 0.01 -0.04 2.88 2.88 2jz8A10 ASN 67 HB3 0.03 0.01 0.15 -0.04 2.79 2.94 2jz8A10 ASN 67 HD21 0.07 0.02 -0.00 -0.04 7.03 7.08 2jz8A10 ASN 67 HD22 0.05 -0.00 0.01 -0.04 7.74 7.76 2jz8A10 GLN 68 H -0.01 0.58 -0.68 -0.55 8.47 7.82 2jz8A10 GLN 68 HA -0.02 0.08 0.84 -0.75 4.36 4.51 2jz8A10 GLN 68 HB2 -0.03 -0.08 0.14 -0.04 2.15 2.15 2jz8A10 GLN 68 HB3 -0.04 0.02 -0.08 -0.04 2.02 1.87 2jz8A10 GLN 68 HG2 -0.01 0.05 -0.06 -0.04 2.40 2.33 2jz8A10 GLN 68 HG3 -0.00 -0.10 -0.37 -0.04 2.39 1.88 2jz8A10 GLN 68 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 2jz8A10 GLN 68 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 2jz8A10 THR 69 H -0.02 0.08 0.03 -0.55 8.28 7.82 2jz8A10 THR 69 HA -0.07 0.05 0.99 -0.75 4.39 4.61 2jz8A10 THR 69 HB 0.13 0.03 0.01 -0.04 4.32 4.45 2jz8A10 THR 69 HG23 0.07 -0.01 0.15 -0.04 1.22 1.38 2jz8A10 ASN 70 H -0.07 0.09 0.19 -0.55 8.53 8.19 2jz8A10 ASN 70 HA -0.11 0.21 0.78 -0.75 4.76 4.89 2jz8A10 ASN 70 HB2 -0.18 0.03 0.07 -0.04 2.88 2.76 2jz8A10 ASN 70 HB3 -0.20 0.44 -0.15 -0.04 2.79 2.84 2jz8A10 ASN 70 HD21 -0.36 0.08 -0.06 -0.04 7.03 6.65 2jz8A10 ASN 70 HD22 -0.41 -0.05 -0.13 -0.04 7.74 7.11 2jz8A10 PRO 71 HA -0.05 0.08 0.68 -0.51 4.44 4.63 2jz8A10 PRO 71 HB2 -0.04 0.05 0.10 -0.04 2.28 2.35 2jz8A10 PRO 71 HB3 -0.04 0.04 0.06 -0.04 2.02 2.03 2jz8A10 PRO 71 HG2 -0.05 0.05 0.12 -0.04 2.03 2.11 2jz8A10 PRO 71 HG3 -0.05 0.05 0.04 -0.04 2.03 2.03 2jz8A10 PRO 71 HD2 -0.10 0.13 0.19 -0.04 3.68 3.86 2jz8A10 PRO 71 HD3 -0.09 0.17 0.23 -0.04 3.65 3.92 2jz8A10 THR 72 H -0.06 0.19 0.01 -0.55 8.28 7.88 2jz8A10 THR 72 HA -0.01 0.05 0.36 -0.75 4.39 4.03 2jz8A10 THR 72 HB -0.10 0.06 -0.05 -0.04 4.32 4.20 2jz8A10 THR 72 HG23 0.10 0.06 0.17 -0.04 1.22 1.51 2jz8A10 GLY 73 H -0.14 0.11 -0.10 -0.55 8.43 7.76 2jz8A10 GLY 73 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.82 2jz8A10 GLY 73 HA3 0.00 0.24 0.84 -0.51 4.01 4.58 2jz8A10 CYS 74 H 0.00 0.06 0.05 -0.55 8.50 8.06 2jz8A10 CYS 74 HA 0.05 0.25 0.91 -0.75 4.58 5.04 2jz8A10 CYS 74 HB2 0.06 -0.18 0.24 -0.04 2.97 3.05 2jz8A10 CYS 74 HB3 0.11 0.17 0.27 -0.04 2.97 3.49 2jz8A10 LEU 75 H 0.24 0.06 0.21 -0.55 8.37 8.35 2jz8A10 LEU 75 HA 0.10 0.13 0.39 -0.75 4.35 4.22 2jz8A10 LEU 75 HB2 0.05 0.15 0.11 -0.04 1.64 1.91 2jz8A10 LEU 75 HB3 0.04 -0.01 0.16 -0.04 1.64 1.79 2jz8A10 LEU 75 HG 0.05 -0.19 -0.52 -0.04 1.64 0.93 2jz8A10 LEU 75 HD13 0.03 0.02 -0.05 -0.04 0.93 0.89 2jz8A10 LEU 75 HD23 0.07 0.01 0.04 -0.04 0.89 0.97 2jz8A10 TYR 76 H 0.10 0.13 0.09 -0.55 8.29 8.06 2jz8A10 TYR 76 HA 0.02 0.15 0.70 -0.75 4.56 4.68 2jz8A10 TYR 76 HB2 -0.01 -0.02 -0.15 -0.04 3.06 2.85 2jz8A10 TYR 76 HB3 -0.02 -0.03 0.20 -0.04 2.98 3.09 2jz8A10 TYR 76 HD2 -0.03 0.01 -0.09 -0.04 7.15 7.01 2jz8A10 TYR 76 HE2 -0.08 0.00 -0.05 -0.04 6.85 6.68 2jz8A10 ASN 77 H -0.11 0.24 -0.22 -0.55 8.53 7.89 2jz8A10 ASN 77 HA -0.05 0.18 0.65 -0.75 4.76 4.79 2jz8A10 ASN 77 HB2 -0.01 0.13 -0.01 -0.04 2.88 2.95 2jz8A10 ASN 77 HB3 -0.04 -0.04 -0.07 -0.04 2.79 2.60 2jz8A10 ASN 77 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 2jz8A10 ASN 77 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.66 2jz8A10 PRO 78 HA -0.13 0.05 0.38 -0.51 4.44 4.24 2jz8A10 PRO 78 HB2 -0.02 0.01 0.18 -0.04 2.28 2.41 2jz8A10 PRO 78 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2jz8A10 PRO 78 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2jz8A10 PRO 78 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2jz8A10 PRO 78 HD2 -0.02 0.09 0.14 -0.04 3.68 3.84 2jz8A10 PRO 78 HD3 -0.02 0.20 0.27 -0.04 3.65 4.06 2jz8A10 LYS 79 H -0.14 0.43 0.35 -0.55 8.42 8.50 2jz8A10 LYS 79 HA -0.04 0.18 0.79 -0.75 4.32 4.50 2jz8A10 LYS 79 HB2 -0.08 0.06 0.08 -0.04 1.87 1.89 2jz8A10 LYS 79 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.77 2jz8A10 LYS 79 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.33 2jz8A10 LYS 79 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 2jz8A10 LYS 79 HD2 -0.04 0.07 -0.55 -0.04 1.69 1.12 2jz8A10 LYS 79 HD3 -0.06 0.09 -0.25 -0.04 1.68 1.43 2jz8A10 LYS 79 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2jz8A10 LYS 79 HE3 -0.01 -0.00 -0.15 -0.04 2.99 2.79 2jz8A10 LEU 80 H -0.07 0.08 -0.08 -0.55 8.37 7.75 2jz8A10 LEU 80 HA -0.03 0.17 0.79 -0.75 4.35 4.53 2jz8A10 LEU 80 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.62 2jz8A10 LEU 80 HB3 0.00 0.04 -0.08 -0.04 1.64 1.56 2jz8A10 LEU 80 HG -0.04 -0.07 -0.36 -0.04 1.64 1.13 2jz8A10 LEU 80 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 2jz8A10 LEU 80 HD23 -0.00 0.05 0.01 -0.04 0.89 0.91 2jz8A10 GLU 81 H -0.07 0.18 -0.04 -0.55 8.60 8.13 2jz8A10 GLU 81 HA -0.09 0.07 0.48 -0.75 4.29 3.99 2jz8A10 GLU 81 HB2 -0.13 0.02 0.03 -0.04 2.09 1.97 2jz8A10 GLU 81 HB3 -0.27 -0.03 0.12 -0.04 1.99 1.77 2jz8A10 GLU 81 HG2 -0.46 0.04 -0.38 -0.04 2.34 1.50 2jz8A10 GLU 81 HG3 -0.22 0.03 -0.06 -0.04 2.34 2.04 2jz8A10 HIS 82 H 0.11 0.23 0.23 -0.55 8.41 8.44 2jz8A10 HIS 82 HA -0.04 -0.00 0.60 -0.75 4.63 4.43 2jz8A10 HIS 82 HB2 0.00 0.03 0.06 -0.04 3.26 3.32 2jz8A10 HIS 82 HB3 -0.01 0.02 0.12 -0.04 3.20 3.28 2jz8A10 HIS 82 HD2 -0.05 0.01 0.14 -0.04 6.97 7.03 2jz8A10 HIS 82 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.66 2jz8A10 HIS 83 H 0.09 0.09 0.16 -0.55 8.41 8.21 2jz8A10 HIS 83 HA -0.28 0.09 0.28 -0.75 4.63 3.96 2jz8A10 HIS 83 HB2 -0.05 -0.01 -0.00 -0.04 3.26 3.17 2jz8A10 HIS 83 HB3 -0.06 -0.06 0.05 -0.04 3.20 3.09 2jz8A10 HIS 83 HD2 -0.06 -0.03 0.01 -0.04 6.97 6.84 2jz8A10 HIS 83 HE1 -0.02 -0.03 0.03 -0.04 7.75 7.68 2jz8A10 HIS 84 H -0.04 0.12 0.09 -0.55 8.41 8.03 2jz8A10 HIS 84 HA 0.12 0.19 0.50 -0.75 4.63 4.68 2jz8A10 HIS 84 HB2 0.07 -0.04 0.24 -0.04 3.26 3.49 2jz8A10 HIS 84 HB3 0.09 -0.11 0.10 -0.04 3.20 3.24 2jz8A10 HIS 84 HD2 0.10 0.12 -0.02 -0.04 6.97 7.13 2jz8A10 HIS 84 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2jz8A10 HIS 85 H 0.27 0.40 0.10 -0.55 8.41 8.63 2jz8A10 HIS 85 HA 0.12 0.08 0.55 -0.75 4.63 4.63 2jz8A10 HIS 85 HB2 0.10 0.06 0.06 -0.04 3.26 3.44 2jz8A10 HIS 85 HB3 0.10 0.03 0.16 -0.04 3.20 3.45 2jz8A10 HIS 85 HD2 0.08 0.02 -0.12 -0.04 6.97 6.90 2jz8A10 HIS 85 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 2jz8A10 HIS 86 H 0.25 0.54 -0.23 -0.55 8.41 8.43 2jz8A10 HIS 86 HA 0.10 -0.02 0.26 -0.75 4.63 4.22 2jz8A10 HIS 86 HB2 0.13 -0.03 -0.08 -0.04 3.26 3.24 2jz8A10 HIS 86 HB3 0.12 0.15 0.32 -0.04 3.20 3.76 2jz8A10 HIS 86 HD2 0.04 -0.01 0.01 -0.04 6.97 6.97 2jz8A10 HIS 86 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.72 2jz8A10 HIS 87 H 0.15 0.10 -0.21 -0.55 8.41 7.91 2jz8A10 HIS 87 HA -0.08 0.21 0.34 -0.75 4.63 4.35 2jz8A10 HIS 87 HB2 0.08 0.19 -0.31 -0.04 3.26 3.18 2jz8A10 HIS 87 HB3 0.15 -0.09 -0.13 -0.04 3.20 3.09 2jz8A10 HIS 87 HD2 0.14 -0.02 -0.02 -0.04 6.97 7.02 2jz8A10 HIS 87 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73