============================================================================= 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 -4.333 -7.889 -7.727 -99.200 -91.000 HIS 8 0.900 -9.576 -2.900 -3.688 -99.200 -91.000 PHE 9 1.000 -3.951 1.008 1.977 -99.200 -91.000 TYR 15 0.840 0.132 12.901 -0.207 -99.200 -91.000 PHE 25 1.000 0.628 -0.203 -0.493 -99.200 -91.000 PHE 34 1.000 9.748 -0.663 -13.015 -99.200 -91.000 HIS 36 0.900 3.086 -10.304 -11.369 -99.200 -91.000 HIS 38 0.900 6.328 0.765 -8.418 -99.200 -91.000 PHE 40 1.000 8.344 -8.465 -4.939 -99.200 -91.000 TYR 53 0.840 12.856 2.029 -10.726 -99.200 -91.000 TYR 58 0.840 4.786 2.665 0.748 -99.200 -91.000 TYR 60 0.840 3.564 -1.021 11.992 -99.200 -91.000 TYR 66 0.840 -0.728 -5.089 10.792 -99.200 -91.000 TYR 76 0.840 -8.952 2.866 -6.907 -99.200 -91.000 HIS 82 0.900 -25.344 8.353 -8.923 -99.200 -91.000 HIS 83 0.900 -24.051 -1.662 -9.524 -99.200 -91.000 HIS 84 0.900 -20.741 3.206 -5.151 -99.200 -91.000 HIS 85 0.900 -19.993 -6.567 -4.372 -99.200 -91.000 HIS 86 0.900 -26.243 -3.891 0.943 -99.200 -91.000 HIS 87 0.900 -19.808 -6.216 2.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A6 MET 1 HA 0.04 -0.01 0.19 -0.75 4.52 3.98 2jz8A6 MET 1 HB2 0.00 -0.12 0.06 -0.04 2.15 2.06 2jz8A6 MET 1 HB3 -0.06 0.04 -0.04 -0.04 2.03 1.93 2jz8A6 MET 1 HG2 0.08 -0.01 0.01 -0.04 2.63 2.67 2jz8A6 MET 1 HG3 0.13 0.00 -0.01 -0.04 2.56 2.64 2jz8A6 MET 1 HE3 0.18 -0.00 -0.03 -0.04 2.10 2.20 2jz8A6 ALA 2 H -0.02 0.15 -0.10 -0.55 8.40 7.88 2jz8A6 ALA 2 HA 0.09 0.11 0.69 -0.75 4.34 4.47 2jz8A6 ALA 2 HB3 0.00 0.06 -0.01 -0.04 1.41 1.42 2jz8A6 ASP 3 H -0.02 0.19 0.02 -0.55 8.40 8.05 2jz8A6 ASP 3 HA -0.13 0.08 0.49 -0.75 4.63 4.31 2jz8A6 ASP 3 HB2 -0.11 0.02 0.08 -0.04 2.71 2.65 2jz8A6 ASP 3 HB3 -0.22 0.01 0.06 -0.04 2.70 2.51 2jz8A6 TYR 4 H 0.13 0.09 -0.09 -0.55 8.29 7.87 2jz8A6 TYR 4 HA -0.01 0.16 0.93 -0.75 4.56 4.89 2jz8A6 TYR 4 HB2 0.07 0.07 0.06 -0.04 3.06 3.22 2jz8A6 TYR 4 HB3 0.01 -0.08 0.04 -0.04 2.98 2.91 2jz8A6 TYR 4 HD2 -0.03 -0.03 0.01 -0.04 7.15 7.05 2jz8A6 TYR 4 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.73 2jz8A6 ASN 5 H 0.08 0.11 0.11 -0.55 8.53 8.29 2jz8A6 ASN 5 HA -0.03 0.17 0.35 -0.75 4.76 4.49 2jz8A6 ASN 5 HB2 -0.02 0.03 0.04 -0.04 2.88 2.89 2jz8A6 ASN 5 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 2jz8A6 ASN 5 HD21 -0.05 0.04 -0.01 -0.04 7.03 6.98 2jz8A6 ASN 5 HD22 -0.05 -0.03 0.01 -0.04 7.74 7.63 2jz8A6 ILE 6 H 0.07 -0.08 -0.20 -0.55 8.25 7.49 2jz8A6 ILE 6 HA 0.01 0.09 0.48 -0.75 4.18 4.00 2jz8A6 ILE 6 HB 0.08 0.08 0.09 -0.04 1.89 2.11 2jz8A6 ILE 6 HG12 0.07 -0.16 -0.01 -0.04 1.49 1.36 2jz8A6 ILE 6 HG13 0.07 0.14 -0.19 -0.04 1.21 1.19 2jz8A6 ILE 6 HG23 0.03 -0.03 0.01 -0.04 0.93 0.90 2jz8A6 ILE 6 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.73 2jz8A6 PRO 7 HA -0.20 0.05 0.39 -0.51 4.44 4.17 2jz8A6 PRO 7 HB2 0.11 -0.01 0.00 -0.04 2.28 2.34 2jz8A6 PRO 7 HB3 -0.15 0.04 0.08 -0.04 2.02 1.95 2jz8A6 PRO 7 HG2 0.18 0.04 0.11 -0.04 2.03 2.31 2jz8A6 PRO 7 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 2jz8A6 PRO 7 HD2 0.15 0.07 0.22 -0.04 3.68 4.07 2jz8A6 PRO 7 HD3 0.03 0.13 0.24 -0.04 3.65 4.02 2jz8A6 HIS 8 H -0.22 0.13 0.19 -0.55 8.41 7.97 2jz8A6 HIS 8 HA 0.04 0.11 0.77 -0.75 4.63 4.80 2jz8A6 HIS 8 HB2 -0.00 0.05 0.30 -0.04 3.26 3.57 2jz8A6 HIS 8 HB3 -0.01 0.02 0.15 -0.04 3.20 3.31 2jz8A6 HIS 8 HD2 -0.01 0.00 -0.09 -0.04 6.97 6.82 2jz8A6 HIS 8 HE1 -0.05 0.04 0.12 -0.04 7.75 7.81 2jz8A6 PHE 9 H 0.42 0.20 0.26 -0.55 8.34 8.67 2jz8A6 PHE 9 HA 0.21 0.10 1.08 -0.75 4.62 5.25 2jz8A6 PHE 9 HB2 0.54 -0.01 0.13 -0.04 3.15 3.77 2jz8A6 PHE 9 HB3 0.25 -0.03 0.25 -0.04 3.06 3.48 2jz8A6 PHE 9 HD2 0.25 0.12 -0.04 -0.04 7.28 7.57 2jz8A6 PHE 9 HE2 0.09 -0.01 -0.09 -0.04 7.38 7.34 2jz8A6 PHE 9 HZ 0.05 0.07 -0.07 -0.04 7.32 7.33 2jz8A6 GLN 10 H 0.44 0.33 0.17 -0.55 8.47 8.87 2jz8A6 GLN 10 HA 0.35 0.20 0.62 -0.75 4.36 4.79 2jz8A6 GLN 10 HB2 0.21 0.03 -0.02 -0.04 2.15 2.34 2jz8A6 GLN 10 HB3 0.15 -0.18 0.12 -0.04 2.02 2.07 2jz8A6 GLN 10 HG2 0.16 -0.12 -1.08 -0.04 2.40 1.32 2jz8A6 GLN 10 HG3 0.08 0.10 -0.27 -0.04 2.39 2.27 2jz8A6 GLN 10 HE21 -0.10 0.12 -0.03 -0.04 6.97 6.93 2jz8A6 GLN 10 HE22 -0.33 -0.02 0.01 -0.04 7.69 7.30 2jz8A6 ASN 11 H 0.16 0.16 0.12 -0.55 8.53 8.42 2jz8A6 ASN 11 HA 0.16 0.02 0.38 -0.75 4.76 4.56 2jz8A6 ASN 11 HB2 0.10 0.08 0.13 -0.04 2.88 3.15 2jz8A6 ASN 11 HB3 0.07 0.04 0.12 -0.04 2.79 2.98 2jz8A6 ASN 11 HD21 0.05 0.05 0.01 -0.04 7.03 7.11 2jz8A6 ASN 11 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 2jz8A6 ASP 12 H 0.17 0.14 0.17 -0.55 8.40 8.33 2jz8A6 ASP 12 HA 0.16 0.15 0.47 -0.75 4.63 4.65 2jz8A6 ASP 12 HB2 0.23 0.03 0.06 -0.04 2.71 2.99 2jz8A6 ASP 12 HB3 0.39 0.06 0.03 -0.04 2.70 3.14 2jz8A6 LEU 13 H 0.06 -0.02 -0.54 -0.55 8.37 7.33 2jz8A6 LEU 13 HA 0.01 0.34 0.61 -0.75 4.35 4.56 2jz8A6 LEU 13 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 2jz8A6 LEU 13 HB3 -0.01 0.05 0.17 -0.04 1.64 1.81 2jz8A6 LEU 13 HG -0.00 -0.16 -0.06 -0.04 1.64 1.38 2jz8A6 LEU 13 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 2jz8A6 LEU 13 HD23 -0.02 0.06 0.03 -0.04 0.89 0.93 2jz8A6 GLY 14 H 0.00 0.07 -0.70 -0.55 8.43 7.25 2jz8A6 GLY 14 HA2 -0.16 0.18 0.84 -0.51 4.01 4.36 2jz8A6 GLY 14 HA3 -0.24 -0.01 0.26 -0.51 4.01 3.50 2jz8A6 TYR 15 H 0.03 0.10 0.05 -0.55 8.29 7.92 2jz8A6 TYR 15 HA -0.03 0.11 0.71 -0.75 4.56 4.60 2jz8A6 TYR 15 HB2 -0.05 0.00 0.02 -0.04 3.06 3.00 2jz8A6 TYR 15 HB3 -0.04 0.03 -0.01 -0.04 2.98 2.91 2jz8A6 TYR 15 HD2 -0.01 0.00 0.01 -0.04 7.15 7.11 2jz8A6 TYR 15 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 2jz8A6 LYS 16 H 0.04 0.14 0.13 -0.55 8.42 8.17 2jz8A6 LYS 16 HA -0.03 0.74 0.06 -0.75 4.32 4.33 2jz8A6 LYS 16 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.82 2jz8A6 LYS 16 HB3 -0.03 -0.12 0.05 -0.04 1.79 1.65 2jz8A6 LYS 16 HG2 -0.02 0.27 -0.06 -0.04 1.46 1.61 2jz8A6 LYS 16 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 2jz8A6 LYS 16 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 2jz8A6 LYS 16 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.56 2jz8A6 LYS 16 HE2 -0.02 0.13 -0.01 -0.04 2.99 3.05 2jz8A6 LYS 16 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2jz8A6 ILE 17 H 0.01 0.10 -0.42 -0.55 8.25 7.39 2jz8A6 ILE 17 HA -0.11 0.05 0.48 -0.75 4.18 3.85 2jz8A6 ILE 17 HB -0.03 -0.04 0.07 -0.04 1.89 1.84 2jz8A6 ILE 17 HG12 -0.05 0.04 0.03 -0.04 1.49 1.48 2jz8A6 ILE 17 HG13 -0.03 -0.10 -0.50 -0.04 1.21 0.53 2jz8A6 ILE 17 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.72 2jz8A6 ILE 17 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 2jz8A6 ILE 18 H -0.24 0.36 -0.53 -0.55 8.25 7.29 2jz8A6 ILE 18 HA -0.12 0.09 0.93 -0.75 4.18 4.33 2jz8A6 ILE 18 HB -0.34 0.11 -0.07 -0.04 1.89 1.54 2jz8A6 ILE 18 HG12 -0.10 0.00 -0.06 -0.04 1.49 1.29 2jz8A6 ILE 18 HG13 -0.04 0.02 -0.44 -0.04 1.21 0.71 2jz8A6 ILE 18 HG23 -0.08 -0.03 -0.22 -0.04 0.93 0.56 2jz8A6 ILE 18 HD13 0.09 -0.03 -0.03 -0.04 0.88 0.87 2jz8A6 GLU 19 H -0.09 0.09 0.14 -0.55 8.60 8.19 2jz8A6 GLU 19 HA -0.03 0.16 0.94 -0.75 4.29 4.60 2jz8A6 GLU 19 HB2 -0.07 -0.08 0.02 -0.04 2.09 1.92 2jz8A6 GLU 19 HB3 -0.07 0.06 0.04 -0.04 1.99 1.98 2jz8A6 GLU 19 HG2 -0.07 -0.04 -0.01 -0.04 2.34 2.18 2jz8A6 GLU 19 HG3 -0.05 0.07 0.03 -0.04 2.34 2.34 2jz8A6 ILE 20 H -0.00 0.45 0.10 -0.55 8.25 8.25 2jz8A6 ILE 20 HA -0.08 0.09 0.91 -0.75 4.18 4.34 2jz8A6 ILE 20 HB -0.26 -0.11 0.08 -0.04 1.89 1.57 2jz8A6 ILE 20 HG12 0.03 -0.07 -0.19 -0.04 1.49 1.22 2jz8A6 ILE 20 HG13 -0.04 0.13 -0.25 -0.04 1.21 1.01 2jz8A6 ILE 20 HG23 -0.32 -0.00 -0.27 -0.04 0.93 0.30 2jz8A6 ILE 20 HD13 -0.35 -0.01 -0.19 -0.04 0.88 0.29 2jz8A6 GLY 21 H -0.03 0.47 0.21 -0.55 8.43 8.54 2jz8A6 GLY 21 HA2 0.19 0.14 0.60 -0.51 4.01 4.42 2jz8A6 GLY 21 HA3 0.01 0.39 0.12 -0.51 4.01 4.02 2jz8A6 VAL 22 H -0.10 0.02 0.00 -0.55 8.24 7.61 2jz8A6 VAL 22 HA -0.12 0.07 0.71 -0.75 4.13 4.03 2jz8A6 VAL 22 HB 0.09 0.04 0.11 -0.04 2.12 2.33 2jz8A6 VAL 22 HG13 0.23 0.02 0.11 -0.04 0.97 1.30 2jz8A6 VAL 22 HG23 -0.15 -0.02 -0.05 -0.04 0.95 0.68 2jz8A6 LYS 23 H 0.05 0.15 0.18 -0.55 8.42 8.25 2jz8A6 LYS 23 HA -0.19 0.23 0.64 -0.75 4.32 4.24 2jz8A6 LYS 23 HB2 -0.20 0.08 0.04 -0.04 1.87 1.75 2jz8A6 LYS 23 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 2jz8A6 LYS 23 HG2 -0.05 -0.21 0.11 -0.04 1.46 1.26 2jz8A6 LYS 23 HG3 -0.18 0.07 0.05 -0.04 1.46 1.36 2jz8A6 LYS 23 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2jz8A6 LYS 23 HD3 -0.08 0.07 -0.06 -0.04 1.68 1.57 2jz8A6 LYS 23 HE2 -0.60 0.04 -0.08 -0.04 2.99 2.30 2jz8A6 LYS 23 HE3 -0.30 0.01 -0.03 -0.04 2.99 2.62 2jz8A6 GLU 24 H 0.04 0.09 -0.05 -0.55 8.60 8.14 2jz8A6 GLU 24 HA 0.01 0.18 0.82 -0.75 4.29 4.54 2jz8A6 GLU 24 HB2 0.05 -0.04 0.10 -0.04 2.09 2.16 2jz8A6 GLU 24 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 2jz8A6 GLU 24 HG2 0.02 0.03 0.08 -0.04 2.34 2.43 2jz8A6 GLU 24 HG3 0.03 -0.10 -0.27 -0.04 2.34 1.96 2jz8A6 PHE 25 H 0.03 0.81 0.27 -0.55 8.34 8.89 2jz8A6 PHE 25 HA -0.09 0.13 0.76 -0.75 4.62 4.67 2jz8A6 PHE 25 HB2 -0.28 0.04 -0.30 -0.04 3.15 2.56 2jz8A6 PHE 25 HB3 -0.43 -0.02 -0.14 -0.04 3.06 2.43 2jz8A6 PHE 25 HD2 -0.44 0.01 -0.10 -0.04 7.28 6.71 2jz8A6 PHE 25 HE2 0.06 -0.03 -0.07 -0.04 7.38 7.29 2jz8A6 PHE 25 HZ 0.09 -0.01 -0.05 -0.04 7.32 7.31 2jz8A6 MET 26 H -1.07 0.29 0.15 -0.55 8.47 7.29 2jz8A6 MET 26 HA -0.34 0.16 0.73 -0.75 4.52 4.31 2jz8A6 MET 26 HB2 -0.15 -0.06 -0.12 -0.04 2.15 1.78 2jz8A6 MET 26 HB3 -0.29 -0.01 -0.03 -0.04 2.03 1.66 2jz8A6 MET 26 HG2 -0.17 0.22 -0.13 -0.04 2.63 2.51 2jz8A6 MET 26 HG3 -0.07 0.23 -0.06 -0.04 2.56 2.62 2jz8A6 MET 26 HE3 0.08 -0.02 -0.26 -0.04 2.10 1.86 2jz8A6 CYS 27 H -0.17 0.30 0.14 -0.55 8.50 8.21 2jz8A6 CYS 27 HA -0.08 0.01 0.45 -0.75 4.58 4.20 2jz8A6 CYS 27 HB2 0.12 0.09 -0.08 -0.04 2.97 3.06 2jz8A6 CYS 27 HB3 0.12 -0.10 -0.08 -0.04 2.97 2.87 2jz8A6 VAL 28 H 0.01 0.12 0.16 -0.55 8.24 7.98 2jz8A6 VAL 28 HA -0.18 0.09 0.27 -0.75 4.13 3.55 2jz8A6 VAL 28 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 2jz8A6 VAL 28 HG13 -0.18 0.01 -0.05 -0.04 0.97 0.70 2jz8A6 VAL 28 HG23 0.17 0.03 0.18 -0.04 0.95 1.29 2jz8A6 GLY 29 H 0.02 0.08 -0.13 -0.55 8.43 7.85 2jz8A6 GLY 29 HA2 0.01 -0.08 0.21 -0.51 4.01 3.65 2jz8A6 GLY 29 HA3 -0.02 0.19 0.47 -0.51 4.01 4.15 2jz8A6 ALA 30 H 0.04 0.06 -0.05 -0.55 8.40 7.90 2jz8A6 ALA 30 HA 0.06 0.19 0.52 -0.75 4.34 4.35 2jz8A6 ALA 30 HB3 0.05 -0.01 0.02 -0.04 1.41 1.43 2jz8A6 THR 31 H 0.03 -0.07 0.18 -0.55 8.28 7.87 2jz8A6 THR 31 HA 0.01 0.28 0.92 -0.75 4.39 4.84 2jz8A6 THR 31 HB -0.02 -0.02 -0.02 -0.04 4.32 4.22 2jz8A6 THR 31 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 2jz8A6 GLN 32 H 0.03 -0.21 0.15 -0.55 8.47 7.90 2jz8A6 GLN 32 HA 0.09 -0.12 0.45 -0.75 4.36 4.02 2jz8A6 GLN 32 HB2 0.03 0.22 -0.02 -0.04 2.15 2.34 2jz8A6 GLN 32 HB3 0.05 0.18 0.09 -0.04 2.02 2.30 2jz8A6 GLN 32 HG2 0.09 0.05 -0.24 -0.04 2.40 2.26 2jz8A6 GLN 32 HG3 0.09 -0.14 -0.12 -0.04 2.39 2.18 2jz8A6 GLN 32 HE21 0.06 0.10 -0.16 -0.04 6.97 6.92 2jz8A6 GLN 32 HE22 0.04 0.01 -0.21 -0.04 7.69 7.49 2jz8A6 PRO 33 HA -0.21 0.16 0.53 -0.51 4.44 4.40 2jz8A6 PRO 33 HB2 -0.70 0.04 0.08 -0.04 2.28 1.65 2jz8A6 PRO 33 HB3 -0.22 0.00 0.06 -0.04 2.02 1.82 2jz8A6 PRO 33 HG2 -0.05 0.09 -0.01 -0.04 2.03 2.03 2jz8A6 PRO 33 HG3 -0.09 0.03 0.06 -0.04 2.03 1.99 2jz8A6 PRO 33 HD2 0.17 0.08 0.25 -0.04 3.68 4.13 2jz8A6 PRO 33 HD3 -0.00 -0.08 0.17 -0.04 3.65 3.70 2jz8A6 PHE 34 H 0.07 0.04 -0.30 -0.55 8.34 7.59 2jz8A6 PHE 34 HA -0.04 0.16 0.78 -0.75 4.62 4.77 2jz8A6 PHE 34 HB2 0.03 0.29 0.03 -0.04 3.15 3.46 2jz8A6 PHE 34 HB3 -0.03 -0.17 0.18 -0.04 3.06 3.00 2jz8A6 PHE 34 HD2 0.09 -0.04 -0.03 -0.04 7.28 7.26 2jz8A6 PHE 34 HE2 -0.22 -0.01 -0.02 -0.04 7.38 7.08 2jz8A6 PHE 34 HZ -1.18 -0.05 -0.04 -0.04 7.32 6.02 2jz8A6 ASP 35 H 0.20 0.08 0.12 -0.55 8.40 8.25 2jz8A6 ASP 35 HA -0.05 -0.00 0.49 -0.75 4.63 4.32 2jz8A6 ASP 35 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 2jz8A6 ASP 35 HB3 0.07 0.00 0.18 -0.04 2.70 2.91 2jz8A6 HIS 36 H -0.08 0.08 0.19 -0.55 8.41 8.06 2jz8A6 HIS 36 HA 0.06 0.00 0.27 -0.75 4.63 4.22 2jz8A6 HIS 36 HB2 0.08 0.24 -0.14 -0.04 3.26 3.41 2jz8A6 HIS 36 HB3 0.05 0.04 0.07 -0.04 3.20 3.32 2jz8A6 HIS 36 HD2 0.06 0.02 0.02 -0.04 6.97 7.03 2jz8A6 HIS 36 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.65 2jz8A6 PRO 37 HA 0.08 -0.15 0.33 -0.51 4.44 4.19 2jz8A6 PRO 37 HB2 -0.09 -0.01 0.09 -0.04 2.28 2.23 2jz8A6 PRO 37 HB3 -0.07 0.17 -0.10 -0.04 2.02 1.98 2jz8A6 PRO 37 HG2 -0.29 0.03 0.06 -0.04 2.03 1.78 2jz8A6 PRO 37 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 2jz8A6 PRO 37 HD2 0.07 0.09 0.11 -0.04 3.68 3.91 2jz8A6 PRO 37 HD3 0.18 0.07 0.11 -0.04 3.65 3.96 2jz8A6 HIS 38 H 0.18 -0.00 0.25 -0.55 8.41 8.29 2jz8A6 HIS 38 HA 0.21 -0.08 0.34 -0.75 4.63 4.34 2jz8A6 HIS 38 HB2 0.10 -0.13 0.03 -0.04 3.26 3.22 2jz8A6 HIS 38 HB3 0.06 0.01 0.14 -0.04 3.20 3.38 2jz8A6 HIS 38 HD2 0.50 -0.08 -0.09 -0.04 6.97 7.27 2jz8A6 HIS 38 HE1 0.13 -0.05 -0.43 -0.04 7.75 7.35 2jz8A6 ILE 39 H -0.12 0.17 0.34 -0.55 8.25 8.10 2jz8A6 ILE 39 HA -0.12 0.18 0.63 -0.75 4.18 4.12 2jz8A6 ILE 39 HB -0.69 0.01 -0.25 -0.04 1.89 0.92 2jz8A6 ILE 39 HG12 -0.43 -0.04 0.02 -0.04 1.49 1.01 2jz8A6 ILE 39 HG13 -0.65 0.10 0.11 -0.04 1.21 0.73 2jz8A6 ILE 39 HG23 -0.48 -0.01 -0.17 -0.04 0.93 0.22 2jz8A6 ILE 39 HD13 -0.30 0.01 0.12 -0.04 0.88 0.66 2jz8A6 PHE 40 H -0.29 0.13 0.14 -0.55 8.34 7.77 2jz8A6 PHE 40 HA -0.12 0.14 0.87 -0.75 4.62 4.75 2jz8A6 PHE 40 HB2 -0.07 0.01 -0.01 -0.04 3.15 3.04 2jz8A6 PHE 40 HB3 -0.06 0.03 0.03 -0.04 3.06 3.01 2jz8A6 PHE 40 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.17 2jz8A6 PHE 40 HE2 -0.01 0.00 0.01 -0.04 7.38 7.34 2jz8A6 PHE 40 HZ -0.01 -0.01 0.02 -0.04 7.32 7.27 2jz8A6 ILE 41 H -0.00 0.55 0.37 -0.55 8.25 8.61 2jz8A6 ILE 41 HA -0.07 0.13 0.95 -0.75 4.18 4.44 2jz8A6 ILE 41 HB -0.06 0.06 0.06 -0.04 1.89 1.90 2jz8A6 ILE 41 HG12 -0.06 0.06 -0.21 -0.04 1.49 1.23 2jz8A6 ILE 41 HG13 -0.09 -0.00 -0.47 -0.04 1.21 0.61 2jz8A6 ILE 41 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2jz8A6 ILE 41 HD13 0.11 -0.04 -0.19 -0.04 0.88 0.72 2jz8A6 ASP 42 H 0.02 0.26 0.15 -0.55 8.40 8.28 2jz8A6 ASP 42 HA 0.01 0.15 0.89 -0.75 4.63 4.93 2jz8A6 ASP 42 HB2 0.03 -0.01 0.06 -0.04 2.71 2.75 2jz8A6 ASP 42 HB3 0.07 0.00 -0.10 -0.04 2.70 2.64 2jz8A6 MET 43 H -0.01 0.64 0.24 -0.55 8.47 8.79 2jz8A6 MET 43 HA 0.00 0.13 0.64 -0.75 4.52 4.54 2jz8A6 MET 43 HB2 -0.05 0.01 0.21 -0.04 2.15 2.27 2jz8A6 MET 43 HB3 -0.02 0.04 -0.19 -0.04 2.03 1.82 2jz8A6 MET 43 HG2 -0.03 -0.01 -0.00 -0.04 2.63 2.55 2jz8A6 MET 43 HG3 0.01 0.09 -0.06 -0.04 2.56 2.57 2jz8A6 MET 43 HE3 0.01 -0.00 -0.18 -0.04 2.10 1.89 2jz8A6 GLY 44 H -0.01 0.16 0.04 -0.55 8.43 8.07 2jz8A6 GLY 44 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 2jz8A6 GLY 44 HA3 0.01 0.08 0.49 -0.51 4.01 4.07 2jz8A6 SER 45 H 0.01 0.39 0.24 -0.55 8.46 8.55 2jz8A6 SER 45 HA 0.01 0.21 0.90 -0.75 4.49 4.85 2jz8A6 SER 45 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 2jz8A6 SER 45 HB3 0.01 -0.00 0.11 -0.04 3.93 4.00 2jz8A6 THR 46 H 0.01 0.18 0.14 -0.55 8.28 8.06 2jz8A6 THR 46 HA 0.02 0.07 0.68 -0.75 4.39 4.41 2jz8A6 THR 46 HB 0.02 0.06 0.04 -0.04 4.32 4.40 2jz8A6 THR 46 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 2jz8A6 ASP 47 H 0.04 0.15 0.20 -0.55 8.40 8.24 2jz8A6 ASP 47 HA 0.06 0.11 0.36 -0.75 4.63 4.41 2jz8A6 ASP 47 HB2 0.06 -0.04 0.12 -0.04 2.71 2.81 2jz8A6 ASP 47 HB3 0.16 0.13 0.15 -0.04 2.70 3.10 2jz8A6 GLU 48 H 0.03 0.03 -0.14 -0.55 8.60 7.97 2jz8A6 GLU 48 HA 0.05 0.46 1.24 -0.75 4.29 5.29 2jz8A6 GLU 48 HB2 0.01 0.02 -0.09 -0.04 2.09 1.99 2jz8A6 GLU 48 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 2jz8A6 GLU 48 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 2jz8A6 GLU 48 HG3 0.02 -0.09 -0.05 -0.04 2.34 2.18 2jz8A6 LYS 49 H 0.08 0.81 0.23 -0.55 8.42 8.98 2jz8A6 LYS 49 HA 0.03 0.15 0.72 -0.75 4.32 4.46 2jz8A6 LYS 49 HB2 0.07 0.04 -0.05 -0.04 1.87 1.89 2jz8A6 LYS 49 HB3 0.05 -0.06 0.17 -0.04 1.79 1.91 2jz8A6 LYS 49 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 2jz8A6 LYS 49 HG3 0.02 0.03 -0.32 -0.04 1.46 1.15 2jz8A6 LYS 49 HD2 0.01 0.06 -0.08 -0.04 1.69 1.64 2jz8A6 LYS 49 HD3 0.00 -0.05 0.06 -0.04 1.68 1.65 2jz8A6 LYS 49 HE2 0.00 -0.09 0.09 -0.04 2.99 2.95 2jz8A6 LYS 49 HE3 0.01 0.02 0.16 -0.04 2.99 3.14 2jz8A6 ILE 50 H 0.04 0.29 0.18 -0.55 8.25 8.21 2jz8A6 ILE 50 HA 0.04 0.00 0.64 -0.75 4.18 4.10 2jz8A6 ILE 50 HB -0.01 0.09 -0.11 -0.04 1.89 1.81 2jz8A6 ILE 50 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 2jz8A6 ILE 50 HG13 -0.05 -0.16 0.17 -0.04 1.21 1.13 2jz8A6 ILE 50 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 2jz8A6 ILE 50 HD13 -0.04 0.03 0.02 -0.04 0.88 0.86 2jz8A6 CYS 51 H 0.05 0.02 -0.03 -0.55 8.50 7.99 2jz8A6 CYS 51 HA 0.14 0.29 0.79 -0.75 4.58 5.05 2jz8A6 CYS 51 HB2 0.67 0.06 -0.06 -0.04 2.97 3.59 2jz8A6 CYS 51 HB3 0.22 -0.09 0.02 -0.04 2.97 3.08 2jz8A6 PRO 52 HA -0.10 -0.04 0.38 -0.51 4.44 4.17 2jz8A6 PRO 52 HB2 -0.15 0.06 -0.05 -0.04 2.28 2.11 2jz8A6 PRO 52 HB3 -0.15 0.02 0.07 -0.04 2.02 1.92 2jz8A6 PRO 52 HG2 -0.12 0.05 0.07 -0.04 2.03 1.98 2jz8A6 PRO 52 HG3 -0.12 0.07 0.08 -0.04 2.03 2.02 2jz8A6 PRO 52 HD2 -0.03 0.10 0.23 -0.04 3.68 3.93 2jz8A6 PRO 52 HD3 -0.03 0.31 0.15 -0.04 3.65 4.05 2jz8A6 TYR 53 H -0.20 0.11 0.16 -0.55 8.29 7.81 2jz8A6 TYR 53 HA 0.09 0.02 0.29 -0.75 4.56 4.21 2jz8A6 TYR 53 HB2 0.44 0.27 0.21 -0.04 3.06 3.93 2jz8A6 TYR 53 HB3 0.30 -0.01 0.18 -0.04 2.98 3.41 2jz8A6 TYR 53 HD2 -0.03 0.08 -0.17 -0.04 7.15 6.98 2jz8A6 TYR 53 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.71 2jz8A6 CYS 54 H 0.09 -0.03 -0.10 -0.55 8.50 7.92 2jz8A6 CYS 54 HA 0.04 0.10 0.45 -0.75 4.58 4.41 2jz8A6 CYS 54 HB2 0.22 -0.00 -0.23 -0.04 2.97 2.92 2jz8A6 CYS 54 HB3 0.10 0.16 -0.27 -0.04 2.97 2.92 2jz8A6 SER 55 H 0.04 0.44 0.19 -0.55 8.46 8.59 2jz8A6 SER 55 HA -0.03 -0.14 0.45 -0.75 4.49 4.02 2jz8A6 SER 55 HB2 -0.01 0.31 0.39 -0.04 3.95 4.60 2jz8A6 SER 55 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 2jz8A6 THR 56 H -0.10 -0.08 0.14 -0.55 8.28 7.68 2jz8A6 THR 56 HA -0.17 0.34 0.49 -0.75 4.39 4.30 2jz8A6 THR 56 HB -0.71 -0.13 0.03 -0.04 4.32 3.47 2jz8A6 THR 56 HG23 -0.17 0.03 0.04 -0.04 1.22 1.09 2jz8A6 LEU 57 H -0.14 0.70 0.13 -0.55 8.37 8.51 2jz8A6 LEU 57 HA -0.09 -0.01 0.50 -0.75 4.35 4.00 2jz8A6 LEU 57 HB2 -0.07 0.07 0.27 -0.04 1.64 1.88 2jz8A6 LEU 57 HB3 -0.08 -0.10 0.25 -0.04 1.64 1.68 2jz8A6 LEU 57 HG -0.03 0.03 -0.08 -0.04 1.64 1.52 2jz8A6 LEU 57 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 2jz8A6 LEU 57 HD23 -0.02 0.02 -0.33 -0.04 0.89 0.51 2jz8A6 TYR 58 H 0.02 0.06 0.05 -0.55 8.29 7.87 2jz8A6 TYR 58 HA -0.07 0.60 0.76 -0.75 4.56 5.10 2jz8A6 TYR 58 HB2 -0.02 -0.14 0.01 -0.04 3.06 2.87 2jz8A6 TYR 58 HB3 -0.07 0.01 -0.07 -0.04 2.98 2.80 2jz8A6 TYR 58 HD2 -0.11 -0.06 -0.23 -0.04 7.15 6.71 2jz8A6 TYR 58 HE2 -0.15 -0.07 -0.13 -0.04 6.85 6.46 2jz8A6 ARG 59 H 0.01 0.48 0.33 -0.55 8.46 8.73 2jz8A6 ARG 59 HA 0.04 0.22 1.10 -0.75 4.34 4.95 2jz8A6 ARG 59 HB2 -0.01 -0.01 -0.11 -0.04 1.90 1.74 2jz8A6 ARG 59 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.74 2jz8A6 ARG 59 HG2 -0.04 -0.02 -0.46 -0.04 1.67 1.11 2jz8A6 ARG 59 HG3 -0.01 0.01 -0.15 -0.04 1.67 1.48 2jz8A6 ARG 59 HD2 -0.04 -0.01 -0.11 -0.04 3.22 3.03 2jz8A6 ARG 59 HD3 -0.02 -0.01 -0.09 -0.04 3.22 3.06 2jz8A6 TYR 60 H 0.12 0.86 0.24 -0.55 8.29 8.96 2jz8A6 TYR 60 HA -0.08 0.34 0.87 -0.75 4.56 4.93 2jz8A6 TYR 60 HB2 -0.09 0.04 0.01 -0.04 3.06 2.99 2jz8A6 TYR 60 HB3 -0.05 -0.07 0.20 -0.04 2.98 3.02 2jz8A6 TYR 60 HD2 -0.12 0.06 -0.05 -0.04 7.15 7.00 2jz8A6 TYR 60 HE2 -0.18 -0.03 -0.10 -0.04 6.85 6.49 2jz8A6 ASP 61 H -0.28 0.25 0.17 -0.55 8.40 7.99 2jz8A6 ASP 61 HA -0.24 0.20 0.78 -0.75 4.63 4.61 2jz8A6 ASP 61 HB2 -0.14 0.06 0.02 -0.04 2.71 2.61 2jz8A6 ASP 61 HB3 -0.19 -0.03 0.08 -0.04 2.70 2.51 2jz8A6 PRO 62 HA -0.33 0.14 0.30 -0.51 4.44 4.05 2jz8A6 PRO 62 HB2 -0.08 0.01 -0.03 -0.04 2.28 2.14 2jz8A6 PRO 62 HB3 -0.05 0.04 0.11 -0.04 2.02 2.07 2jz8A6 PRO 62 HG2 -0.06 0.01 0.07 -0.04 2.03 2.01 2jz8A6 PRO 62 HG3 -0.08 0.09 0.08 -0.04 2.03 2.07 2jz8A6 PRO 62 HD2 -0.13 0.05 0.18 -0.04 3.68 3.73 2jz8A6 PRO 62 HD3 -0.17 0.27 0.29 -0.04 3.65 4.00 2jz8A6 SER 63 H -0.17 0.01 -0.58 -0.55 8.46 7.16 2jz8A6 SER 63 HA -0.06 0.15 0.64 -0.75 4.49 4.46 2jz8A6 SER 63 HB2 -0.08 -0.00 -0.06 -0.04 3.95 3.77 2jz8A6 SER 63 HB3 -0.05 -0.00 0.08 -0.04 3.93 3.92 2jz8A6 LEU 64 H -0.23 0.48 -0.25 -0.55 8.37 7.82 2jz8A6 LEU 64 HA -0.04 0.05 0.68 -0.75 4.35 4.28 2jz8A6 LEU 64 HB2 -0.20 0.18 -0.01 -0.04 1.64 1.56 2jz8A6 LEU 64 HB3 -0.05 -0.02 -0.15 -0.04 1.64 1.38 2jz8A6 LEU 64 HG -0.14 -0.14 -0.09 -0.04 1.64 1.23 2jz8A6 LEU 64 HD13 -0.09 -0.03 -0.22 -0.04 0.93 0.55 2jz8A6 LEU 64 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 2jz8A6 SER 65 H 0.02 0.06 0.15 -0.55 8.46 8.14 2jz8A6 SER 65 HA 0.14 0.28 0.82 -0.75 4.49 4.97 2jz8A6 SER 65 HB2 0.08 -0.07 0.06 -0.04 3.95 3.97 2jz8A6 SER 65 HB3 0.12 -0.03 0.15 -0.04 3.93 4.13 2jz8A6 TYR 66 H 0.36 0.18 0.15 -0.55 8.29 8.43 2jz8A6 TYR 66 HA 0.10 0.19 0.01 -0.75 4.56 4.11 2jz8A6 TYR 66 HB2 0.05 -0.04 0.11 -0.04 3.06 3.14 2jz8A6 TYR 66 HB3 0.05 0.01 0.03 -0.04 2.98 3.03 2jz8A6 TYR 66 HD2 0.03 -0.08 0.11 -0.04 7.15 7.17 2jz8A6 TYR 66 HE2 -0.04 -0.10 0.08 -0.04 6.85 6.74 2jz8A6 ASN 67 H 0.16 -0.02 -0.43 -0.55 8.53 7.69 2jz8A6 ASN 67 HA 0.14 0.19 0.67 -0.75 4.76 5.01 2jz8A6 ASN 67 HB2 0.09 -0.02 0.03 -0.04 2.88 2.93 2jz8A6 ASN 67 HB3 0.07 -0.02 -0.02 -0.04 2.79 2.78 2jz8A6 ASN 67 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 2jz8A6 ASN 67 HD22 0.02 0.01 0.01 -0.04 7.74 7.75 2jz8A6 GLN 68 H 0.10 0.39 -0.41 -0.55 8.47 8.01 2jz8A6 GLN 68 HA 0.08 0.20 0.75 -0.75 4.36 4.63 2jz8A6 GLN 68 HB2 0.03 -0.03 0.14 -0.04 2.15 2.26 2jz8A6 GLN 68 HB3 0.02 0.01 0.15 -0.04 2.02 2.15 2jz8A6 GLN 68 HG2 0.05 -0.10 -0.19 -0.04 2.40 2.11 2jz8A6 GLN 68 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 2jz8A6 GLN 68 HE21 0.03 -0.05 -0.10 -0.04 6.97 6.82 2jz8A6 GLN 68 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 2jz8A6 THR 69 H 0.02 0.19 0.08 -0.55 8.28 8.03 2jz8A6 THR 69 HA -0.03 -0.03 0.48 -0.75 4.39 4.06 2jz8A6 THR 69 HB 0.08 0.10 -0.12 -0.04 4.32 4.33 2jz8A6 THR 69 HG23 0.12 0.09 -0.11 -0.04 1.22 1.28 2jz8A6 ASN 70 H -0.04 0.14 0.18 -0.55 8.53 8.26 2jz8A6 ASN 70 HA -0.07 0.17 0.83 -0.75 4.76 4.94 2jz8A6 ASN 70 HB2 -0.12 0.03 0.22 -0.04 2.88 2.98 2jz8A6 ASN 70 HB3 -0.10 -0.14 0.23 -0.04 2.79 2.74 2jz8A6 ASN 70 HD21 -0.40 -0.01 0.00 -0.04 7.03 6.58 2jz8A6 ASN 70 HD22 -0.24 0.04 0.11 -0.04 7.74 7.60 2jz8A6 PRO 71 HA -0.05 -0.01 0.32 -0.51 4.44 4.18 2jz8A6 PRO 71 HB2 -0.19 0.01 0.08 -0.04 2.28 2.15 2jz8A6 PRO 71 HB3 -0.08 0.06 0.05 -0.04 2.02 2.00 2jz8A6 PRO 71 HG2 -0.20 0.04 0.09 -0.04 2.03 1.92 2jz8A6 PRO 71 HG3 -0.09 0.06 0.10 -0.04 2.03 2.05 2jz8A6 PRO 71 HD2 -0.13 0.07 0.24 -0.04 3.68 3.82 2jz8A6 PRO 71 HD3 -0.08 0.14 0.19 -0.04 3.65 3.85 2jz8A6 THR 72 H -0.02 0.08 0.08 -0.55 8.28 7.87 2jz8A6 THR 72 HA 0.02 0.04 0.30 -0.75 4.39 4.00 2jz8A6 THR 72 HB 0.01 0.01 0.11 -0.04 4.32 4.41 2jz8A6 THR 72 HG23 -0.00 -0.00 0.14 -0.04 1.22 1.31 2jz8A6 GLY 73 H 0.02 0.22 0.45 -0.55 8.43 8.58 2jz8A6 GLY 73 HA2 0.03 0.07 0.29 -0.51 4.01 3.89 2jz8A6 GLY 73 HA3 0.03 0.07 0.51 -0.51 4.01 4.11 2jz8A6 CYS 74 H 0.08 0.07 0.19 -0.55 8.50 8.29 2jz8A6 CYS 74 HA 0.15 0.23 0.81 -0.75 4.58 5.02 2jz8A6 CYS 74 HB2 0.08 0.06 -0.01 -0.04 2.97 3.06 2jz8A6 CYS 74 HB3 0.16 0.02 0.08 -0.04 2.97 3.20 2jz8A6 LEU 75 H 0.08 0.09 -0.24 -0.55 8.37 7.75 2jz8A6 LEU 75 HA 0.02 0.18 0.96 -0.75 4.35 4.76 2jz8A6 LEU 75 HB2 -0.07 0.15 -0.04 -0.04 1.64 1.64 2jz8A6 LEU 75 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.52 2jz8A6 LEU 75 HG 0.01 -0.02 -0.00 -0.04 1.64 1.59 2jz8A6 LEU 75 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.76 2jz8A6 LEU 75 HD23 0.02 -0.05 -0.08 -0.04 0.89 0.75 2jz8A6 TYR 76 H 0.14 0.71 0.05 -0.55 8.29 8.64 2jz8A6 TYR 76 HA 0.05 0.04 0.45 -0.75 4.56 4.34 2jz8A6 TYR 76 HB2 0.09 0.33 -0.25 -0.04 3.06 3.20 2jz8A6 TYR 76 HB3 0.08 -0.04 0.08 -0.04 2.98 3.05 2jz8A6 TYR 76 HD2 0.03 0.02 -0.18 -0.04 7.15 6.98 2jz8A6 TYR 76 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 2jz8A6 ASN 77 H -0.08 0.27 0.17 -0.55 8.53 8.34 2jz8A6 ASN 77 HA 0.06 0.25 0.92 -0.75 4.76 5.23 2jz8A6 ASN 77 HB2 -0.04 0.06 -0.04 -0.04 2.88 2.82 2jz8A6 ASN 77 HB3 -0.01 -0.03 -0.09 -0.04 2.79 2.63 2jz8A6 ASN 77 HD21 -0.02 0.13 0.01 -0.04 7.03 7.10 2jz8A6 ASN 77 HD22 -0.04 -0.04 0.04 -0.04 7.74 7.67 2jz8A6 PRO 78 HA 0.09 -0.03 0.51 -0.51 4.44 4.49 2jz8A6 PRO 78 HB2 0.02 0.09 0.20 -0.04 2.28 2.55 2jz8A6 PRO 78 HB3 0.14 0.02 0.11 -0.04 2.02 2.25 2jz8A6 PRO 78 HG2 0.02 0.01 0.13 -0.04 2.03 2.14 2jz8A6 PRO 78 HG3 0.12 0.07 0.09 -0.04 2.03 2.27 2jz8A6 PRO 78 HD2 -0.06 0.08 0.18 -0.04 3.68 3.84 2jz8A6 PRO 78 HD3 0.09 0.26 0.28 -0.04 3.65 4.23 2jz8A6 LYS 79 H -0.01 0.18 0.32 -0.55 8.42 8.35 2jz8A6 LYS 79 HA 0.02 0.14 0.55 -0.75 4.32 4.28 2jz8A6 LYS 79 HB2 -0.04 0.06 0.10 -0.04 1.87 1.95 2jz8A6 LYS 79 HB3 -0.02 -0.06 0.08 -0.04 1.79 1.75 2jz8A6 LYS 79 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2jz8A6 LYS 79 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 2jz8A6 LYS 79 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 2jz8A6 LYS 79 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 2jz8A6 LYS 79 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2jz8A6 LYS 79 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.93 2jz8A6 LEU 80 H 0.07 -0.07 -0.02 -0.55 8.37 7.80 2jz8A6 LEU 80 HA 0.03 0.05 0.53 -0.75 4.35 4.21 2jz8A6 LEU 80 HB2 0.05 -0.02 0.09 -0.04 1.64 1.72 2jz8A6 LEU 80 HB3 0.08 0.02 0.03 -0.04 1.64 1.73 2jz8A6 LEU 80 HG 0.06 0.02 -0.02 -0.04 1.64 1.65 2jz8A6 LEU 80 HD13 0.04 -0.01 0.07 -0.04 0.93 0.99 2jz8A6 LEU 80 HD23 0.06 0.00 -0.00 -0.04 0.89 0.91 2jz8A6 GLU 81 H 0.03 0.00 0.09 -0.55 8.60 8.18 2jz8A6 GLU 81 HA 0.05 -0.12 0.40 -0.75 4.29 3.87 2jz8A6 GLU 81 HB2 -0.02 0.35 -0.13 -0.04 2.09 2.24 2jz8A6 GLU 81 HB3 -0.10 0.12 0.08 -0.04 1.99 2.04 2jz8A6 GLU 81 HG2 0.06 -0.10 -0.05 -0.04 2.34 2.21 2jz8A6 GLU 81 HG3 0.09 0.05 -0.08 -0.04 2.34 2.36 2jz8A6 HIS 82 H 0.15 0.02 0.16 -0.55 8.41 8.20 2jz8A6 HIS 82 HA -0.14 0.27 0.80 -0.75 4.63 4.81 2jz8A6 HIS 82 HB2 -0.02 -0.06 0.08 -0.04 3.26 3.23 2jz8A6 HIS 82 HB3 -0.02 0.02 0.07 -0.04 3.20 3.22 2jz8A6 HIS 82 HD2 -0.01 -0.09 -0.04 -0.04 6.97 6.79 2jz8A6 HIS 82 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2jz8A6 HIS 83 H 0.06 -0.12 0.09 -0.55 8.41 7.90 2jz8A6 HIS 83 HA -0.04 0.09 0.72 -0.75 4.63 4.65 2jz8A6 HIS 83 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 2jz8A6 HIS 83 HB3 -0.02 -0.07 0.18 -0.04 3.20 3.24 2jz8A6 HIS 83 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 2jz8A6 HIS 83 HE1 0.04 -0.00 -0.09 -0.04 7.75 7.66 2jz8A6 HIS 84 H -0.08 0.17 0.15 -0.55 8.41 8.10 2jz8A6 HIS 84 HA -0.17 0.24 0.82 -0.75 4.63 4.77 2jz8A6 HIS 84 HB2 0.01 -0.02 -0.06 -0.04 3.26 3.15 2jz8A6 HIS 84 HB3 0.02 -0.05 0.04 -0.04 3.20 3.17 2jz8A6 HIS 84 HD2 -0.00 -0.09 0.01 -0.04 6.97 6.85 2jz8A6 HIS 84 HE1 -0.04 -0.06 -0.06 -0.04 7.75 7.54 2jz8A6 HIS 85 H 0.19 0.20 0.08 -0.55 8.41 8.34 2jz8A6 HIS 85 HA 0.03 0.08 0.54 -0.75 4.63 4.52 2jz8A6 HIS 85 HB2 0.02 0.02 0.06 -0.04 3.26 3.33 2jz8A6 HIS 85 HB3 0.05 0.01 0.15 -0.04 3.20 3.37 2jz8A6 HIS 85 HD2 0.07 -0.05 -0.48 -0.04 6.97 6.46 2jz8A6 HIS 85 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2jz8A6 HIS 86 H 0.04 0.21 0.22 -0.55 8.41 8.34 2jz8A6 HIS 86 HA 0.10 0.13 0.79 -0.75 4.63 4.90 2jz8A6 HIS 86 HB2 0.03 0.04 0.03 -0.04 3.26 3.33 2jz8A6 HIS 86 HB3 0.00 -0.01 0.12 -0.04 3.20 3.27 2jz8A6 HIS 86 HD2 0.00 0.04 0.01 -0.04 6.97 6.97 2jz8A6 HIS 86 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 2jz8A6 HIS 87 H -0.39 0.24 0.07 -0.55 8.41 7.78 2jz8A6 HIS 87 HA -0.07 0.22 0.51 -0.75 4.63 4.53 2jz8A6 HIS 87 HB2 -0.01 0.00 0.05 -0.04 3.26 3.27 2jz8A6 HIS 87 HB3 0.11 0.07 -0.14 -0.04 3.20 3.19 2jz8A6 HIS 87 HD2 0.04 0.13 -0.05 -0.04 6.97 7.04 2jz8A6 HIS 87 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.67