============================================================================= 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 -2.058 -10.389 -0.719 -99.200 -91.000 HIS 8 0.900 -5.941 -1.936 -3.714 -99.200 -91.000 PHE 9 1.000 -2.284 2.033 1.956 -99.200 -91.000 TYR 15 0.840 3.891 11.144 -5.656 -99.200 -91.000 PHE 25 1.000 4.977 -2.002 1.988 -99.200 -91.000 PHE 34 1.000 8.153 -1.781 -12.889 -99.200 -91.000 HIS 36 0.900 3.696 -6.403 -10.948 -99.200 -91.000 HIS 38 0.900 6.566 1.249 -8.888 -99.200 -91.000 PHE 40 1.000 5.529 -8.803 -4.719 -99.200 -91.000 TYR 53 0.840 12.662 1.725 -11.109 -99.200 -91.000 TYR 58 0.840 4.793 2.176 0.679 -99.200 -91.000 TYR 60 0.840 3.866 -2.057 11.168 -99.200 -91.000 TYR 66 0.840 -2.336 -4.817 9.894 -99.200 -91.000 TYR 76 0.840 -8.309 4.615 -6.514 -99.200 -91.000 HIS 82 0.900 -15.233 -3.518 -4.009 -99.200 -91.000 HIS 83 0.900 -19.493 -7.286 -9.466 -99.200 -91.000 HIS 84 0.900 -12.127 -12.175 -11.712 -99.200 -91.000 HIS 85 0.900 -8.927 -7.735 -6.340 -99.200 -91.000 HIS 86 0.900 -7.967 -11.651 -13.476 -99.200 -91.000 HIS 87 0.900 -13.199 -9.907 -19.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A4 MET 1 HA 0.01 -0.03 0.19 -0.75 4.52 3.94 2jz8A4 MET 1 HB2 0.00 -0.01 0.04 -0.04 2.15 2.15 2jz8A4 MET 1 HB3 -0.00 -0.05 0.06 -0.04 2.03 2.00 2jz8A4 MET 1 HG2 -0.00 0.01 -0.27 -0.04 2.63 2.32 2jz8A4 MET 1 HG3 -0.00 -0.01 -0.01 -0.04 2.56 2.50 2jz8A4 MET 1 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2jz8A4 ALA 2 H 0.00 0.23 0.07 -0.55 8.40 8.16 2jz8A4 ALA 2 HA 0.00 0.16 0.91 -0.75 4.34 4.66 2jz8A4 ALA 2 HB3 0.01 0.00 -0.05 -0.04 1.41 1.33 2jz8A4 ASP 3 H -0.01 0.21 0.07 -0.55 8.40 8.11 2jz8A4 ASP 3 HA -0.08 0.14 0.90 -0.75 4.63 4.84 2jz8A4 ASP 3 HB2 -0.02 0.04 0.03 -0.04 2.71 2.72 2jz8A4 ASP 3 HB3 -0.03 0.01 0.17 -0.04 2.70 2.81 2jz8A4 TYR 4 H -0.03 0.22 0.01 -0.55 8.29 7.94 2jz8A4 TYR 4 HA -0.10 0.09 0.40 -0.75 4.56 4.19 2jz8A4 TYR 4 HB2 -0.12 0.02 0.04 -0.04 3.06 2.96 2jz8A4 TYR 4 HB3 -0.14 0.01 0.19 -0.04 2.98 2.99 2jz8A4 TYR 4 HD2 -0.09 -0.01 -0.08 -0.04 7.15 6.93 2jz8A4 TYR 4 HE2 -0.08 -0.01 -0.11 -0.04 6.85 6.61 2jz8A4 ASN 5 H -0.22 0.40 0.21 -0.55 8.53 8.38 2jz8A4 ASN 5 HA -0.03 0.16 0.94 -0.75 4.76 5.08 2jz8A4 ASN 5 HB2 0.04 -0.03 -0.10 -0.04 2.88 2.74 2jz8A4 ASN 5 HB3 -0.05 0.01 0.16 -0.04 2.79 2.87 2jz8A4 ASN 5 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.98 2jz8A4 ASN 5 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.62 2jz8A4 ILE 6 H -0.19 0.19 0.04 -0.55 8.25 7.74 2jz8A4 ILE 6 HA -0.22 0.20 0.91 -0.75 4.18 4.32 2jz8A4 ILE 6 HB -0.11 0.10 0.09 -0.04 1.89 1.93 2jz8A4 ILE 6 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.38 2jz8A4 ILE 6 HG13 -0.16 0.05 -0.16 -0.04 1.21 0.90 2jz8A4 ILE 6 HG23 -0.39 -0.02 -0.12 -0.04 0.93 0.35 2jz8A4 ILE 6 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.88 2jz8A4 PRO 7 HA -0.21 -0.01 0.41 -0.51 4.44 4.12 2jz8A4 PRO 7 HB2 0.07 0.02 -0.00 -0.04 2.28 2.34 2jz8A4 PRO 7 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 2jz8A4 PRO 7 HG2 0.12 -0.04 0.14 -0.04 2.03 2.21 2jz8A4 PRO 7 HG3 0.15 0.22 0.16 -0.04 2.03 2.51 2jz8A4 PRO 7 HD2 -0.05 0.05 0.26 -0.04 3.68 3.90 2jz8A4 PRO 7 HD3 -0.05 0.14 0.19 -0.04 3.65 3.90 2jz8A4 HIS 8 H -0.26 0.12 0.26 -0.55 8.41 7.99 2jz8A4 HIS 8 HA -0.42 0.16 0.92 -0.75 4.63 4.53 2jz8A4 HIS 8 HB2 0.02 0.25 0.25 -0.04 3.26 3.74 2jz8A4 HIS 8 HB3 0.06 -0.04 0.15 -0.04 3.20 3.33 2jz8A4 HIS 8 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.89 2jz8A4 HIS 8 HE1 0.03 -0.07 0.05 -0.04 7.75 7.72 2jz8A4 PHE 9 H -0.03 0.15 0.20 -0.55 8.34 8.11 2jz8A4 PHE 9 HA 0.14 0.19 0.84 -0.75 4.62 5.03 2jz8A4 PHE 9 HB2 0.14 -0.06 -0.02 -0.04 3.15 3.17 2jz8A4 PHE 9 HB3 0.10 0.13 0.12 -0.04 3.06 3.37 2jz8A4 PHE 9 HD2 0.16 0.06 -0.06 -0.04 7.28 7.39 2jz8A4 PHE 9 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.31 2jz8A4 PHE 9 HZ 0.06 -0.06 -0.02 -0.04 7.32 7.26 2jz8A4 GLN 10 H 0.26 0.29 -0.23 -0.55 8.47 8.23 2jz8A4 GLN 10 HA 0.06 0.20 0.77 -0.75 4.36 4.63 2jz8A4 GLN 10 HB2 0.04 0.03 -0.11 -0.04 2.15 2.07 2jz8A4 GLN 10 HB3 0.15 0.07 -0.37 -0.04 2.02 1.83 2jz8A4 GLN 10 HG2 0.16 -0.14 -0.21 -0.04 2.40 2.16 2jz8A4 GLN 10 HG3 0.09 -0.05 -0.19 -0.04 2.39 2.19 2jz8A4 GLN 10 HE21 0.07 0.00 -0.11 -0.04 6.97 6.89 2jz8A4 GLN 10 HE22 0.09 0.01 -0.02 -0.04 7.69 7.73 2jz8A4 ASN 11 H 0.01 0.18 0.01 -0.55 8.53 8.18 2jz8A4 ASN 11 HA 0.08 0.23 0.80 -0.75 4.76 5.12 2jz8A4 ASN 11 HB2 0.21 -0.07 -0.28 -0.04 2.88 2.71 2jz8A4 ASN 11 HB3 0.10 0.03 -0.09 -0.04 2.79 2.80 2jz8A4 ASN 11 HD21 0.14 -0.00 -0.06 -0.04 7.03 7.06 2jz8A4 ASN 11 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2jz8A4 ASP 12 H 0.05 0.28 0.11 -0.55 8.40 8.28 2jz8A4 ASP 12 HA 0.03 0.20 0.82 -0.75 4.63 4.93 2jz8A4 ASP 12 HB2 0.03 -0.03 0.19 -0.04 2.71 2.85 2jz8A4 ASP 12 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 2jz8A4 LEU 13 H 0.01 0.14 0.15 -0.55 8.37 8.14 2jz8A4 LEU 13 HA 0.00 0.14 0.49 -0.75 4.35 4.24 2jz8A4 LEU 13 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 2jz8A4 LEU 13 HB3 -0.01 -0.00 0.08 -0.04 1.64 1.67 2jz8A4 LEU 13 HG -0.01 -0.07 0.14 -0.04 1.64 1.67 2jz8A4 LEU 13 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.72 2jz8A4 LEU 13 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 2jz8A4 GLY 14 H 0.03 0.04 -0.37 -0.55 8.43 7.59 2jz8A4 GLY 14 HA2 0.02 0.09 0.17 -0.51 4.01 3.78 2jz8A4 GLY 14 HA3 -0.06 0.13 0.61 -0.51 4.01 4.18 2jz8A4 TYR 15 H -0.32 0.02 0.15 -0.55 8.29 7.59 2jz8A4 TYR 15 HA -0.05 0.22 0.57 -0.75 4.56 4.54 2jz8A4 TYR 15 HB2 -0.01 0.08 0.04 -0.04 3.06 3.12 2jz8A4 TYR 15 HB3 -0.01 0.01 -0.20 -0.04 2.98 2.74 2jz8A4 TYR 15 HD2 -0.01 0.04 -0.20 -0.04 7.15 6.95 2jz8A4 TYR 15 HE2 0.00 0.06 -0.04 -0.04 6.85 6.83 2jz8A4 LYS 16 H -0.35 -0.06 0.15 -0.55 8.42 7.61 2jz8A4 LYS 16 HA -0.14 0.17 0.65 -0.75 4.32 4.25 2jz8A4 LYS 16 HB2 -0.19 0.01 0.13 -0.04 1.87 1.78 2jz8A4 LYS 16 HB3 -0.13 0.01 0.09 -0.04 1.79 1.72 2jz8A4 LYS 16 HG2 -0.28 0.11 0.01 -0.04 1.46 1.26 2jz8A4 LYS 16 HG3 -0.52 -0.06 0.07 -0.04 1.46 0.90 2jz8A4 LYS 16 HD2 -0.16 0.01 0.02 -0.04 1.69 1.53 2jz8A4 LYS 16 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.53 2jz8A4 LYS 16 HE2 -0.12 0.04 -0.03 -0.04 2.99 2.84 2jz8A4 LYS 16 HE3 -0.18 0.00 -0.00 -0.04 2.99 2.77 2jz8A4 ILE 17 H -0.12 0.10 -0.24 -0.55 8.25 7.44 2jz8A4 ILE 17 HA -0.12 -0.02 0.78 -0.75 4.18 4.06 2jz8A4 ILE 17 HB -0.08 -0.02 0.06 -0.04 1.89 1.81 2jz8A4 ILE 17 HG12 -0.07 0.06 -0.01 -0.04 1.49 1.43 2jz8A4 ILE 17 HG13 -0.08 -0.14 -0.47 -0.04 1.21 0.48 2jz8A4 ILE 17 HG23 -0.07 0.03 -0.14 -0.04 0.93 0.71 2jz8A4 ILE 17 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 2jz8A4 ILE 18 H -0.22 0.29 -0.19 -0.55 8.25 7.58 2jz8A4 ILE 18 HA -0.12 0.12 0.90 -0.75 4.18 4.32 2jz8A4 ILE 18 HB -0.35 -0.00 -0.12 -0.04 1.89 1.37 2jz8A4 ILE 18 HG12 -0.05 0.09 -0.18 -0.04 1.49 1.30 2jz8A4 ILE 18 HG13 -0.10 -0.18 -0.54 -0.04 1.21 0.36 2jz8A4 ILE 18 HG23 -0.14 0.03 -0.18 -0.04 0.93 0.60 2jz8A4 ILE 18 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 2jz8A4 GLU 19 H -0.12 0.09 0.14 -0.55 8.60 8.17 2jz8A4 GLU 19 HA -0.08 -0.07 0.90 -0.75 4.29 4.29 2jz8A4 GLU 19 HB2 -0.10 -0.05 0.19 -0.04 2.09 2.09 2jz8A4 GLU 19 HB3 -0.09 0.14 0.21 -0.04 1.99 2.21 2jz8A4 GLU 19 HG2 -0.07 0.01 -0.01 -0.04 2.34 2.24 2jz8A4 GLU 19 HG3 -0.08 -0.07 -0.02 -0.04 2.34 2.14 2jz8A4 ILE 20 H -0.07 0.77 0.39 -0.55 8.25 8.79 2jz8A4 ILE 20 HA -0.22 0.13 0.91 -0.75 4.18 4.24 2jz8A4 ILE 20 HB -0.07 -0.13 0.06 -0.04 1.89 1.71 2jz8A4 ILE 20 HG12 -0.05 -0.10 -0.25 -0.04 1.49 1.05 2jz8A4 ILE 20 HG13 0.04 0.02 -0.27 -0.04 1.21 0.96 2jz8A4 ILE 20 HG23 -0.16 0.01 -0.32 -0.04 0.93 0.41 2jz8A4 ILE 20 HD13 -0.55 0.01 -0.20 -0.04 0.88 0.09 2jz8A4 GLY 21 H -0.09 0.17 0.16 -0.55 8.43 8.13 2jz8A4 GLY 21 HA2 -0.13 0.17 0.85 -0.51 4.01 4.39 2jz8A4 GLY 21 HA3 -0.16 0.22 0.34 -0.51 4.01 3.90 2jz8A4 VAL 22 H 0.06 0.10 -0.17 -0.55 8.24 7.68 2jz8A4 VAL 22 HA -0.32 0.17 0.86 -0.75 4.13 4.09 2jz8A4 VAL 22 HB 0.23 -0.00 0.06 -0.04 2.12 2.37 2jz8A4 VAL 22 HG13 0.24 0.00 -0.07 -0.04 0.97 1.10 2jz8A4 VAL 22 HG23 0.23 -0.01 -0.20 -0.04 0.95 0.93 2jz8A4 LYS 23 H 0.13 0.09 0.13 -0.55 8.42 8.22 2jz8A4 LYS 23 HA -0.13 0.25 0.81 -0.75 4.32 4.51 2jz8A4 LYS 23 HB2 0.01 -0.01 0.04 -0.04 1.87 1.86 2jz8A4 LYS 23 HB3 -0.08 -0.05 -0.03 -0.04 1.79 1.58 2jz8A4 LYS 23 HG2 -0.71 0.09 -0.13 -0.04 1.46 0.67 2jz8A4 LYS 23 HG3 -0.39 -0.01 -0.22 -0.04 1.46 0.80 2jz8A4 LYS 23 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.57 2jz8A4 LYS 23 HD3 -0.10 0.01 -0.08 -0.04 1.68 1.47 2jz8A4 LYS 23 HE2 -0.19 0.04 -0.09 -0.04 2.99 2.71 2jz8A4 LYS 23 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 2jz8A4 GLU 24 H 0.16 0.02 0.11 -0.55 8.60 8.34 2jz8A4 GLU 24 HA -0.08 0.23 1.00 -0.75 4.29 4.69 2jz8A4 GLU 24 HB2 0.13 -0.02 0.13 -0.04 2.09 2.28 2jz8A4 GLU 24 HB3 0.09 0.06 -0.00 -0.04 1.99 2.10 2jz8A4 GLU 24 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 2jz8A4 GLU 24 HG3 0.05 -0.10 -0.18 -0.04 2.34 2.07 2jz8A4 PHE 25 H -0.49 0.57 0.24 -0.55 8.34 8.10 2jz8A4 PHE 25 HA 0.04 0.16 0.76 -0.75 4.62 4.83 2jz8A4 PHE 25 HB2 -0.05 0.01 -0.04 -0.04 3.15 3.02 2jz8A4 PHE 25 HB3 0.03 0.02 -0.31 -0.04 3.06 2.76 2jz8A4 PHE 25 HD2 -0.33 -0.09 -0.51 -0.04 7.28 6.31 2jz8A4 PHE 25 HE2 -0.29 0.02 -0.23 -0.04 7.38 6.83 2jz8A4 PHE 25 HZ -0.09 0.01 -0.24 -0.04 7.32 6.96 2jz8A4 MET 26 H 0.20 0.28 0.11 -0.55 8.47 8.51 2jz8A4 MET 26 HA 0.08 0.10 0.92 -0.75 4.52 4.88 2jz8A4 MET 26 HB2 0.11 -0.02 -0.17 -0.04 2.15 2.03 2jz8A4 MET 26 HB3 0.14 -0.00 -0.01 -0.04 2.03 2.12 2jz8A4 MET 26 HG2 0.11 0.13 -0.38 -0.04 2.63 2.45 2jz8A4 MET 26 HG3 0.10 -0.02 -0.74 -0.04 2.56 1.86 2jz8A4 MET 26 HE3 -0.17 -0.05 -0.28 -0.04 2.10 1.56 2jz8A4 CYS 27 H 0.16 0.52 0.29 -0.55 8.50 8.93 2jz8A4 CYS 27 HA 0.36 0.01 0.55 -0.75 4.58 4.75 2jz8A4 CYS 27 HB2 0.44 0.00 0.13 -0.04 2.97 3.49 2jz8A4 CYS 27 HB3 0.25 -0.08 0.19 -0.04 2.97 3.29 2jz8A4 VAL 28 H 0.21 0.06 0.17 -0.55 8.24 8.13 2jz8A4 VAL 28 HA 0.11 0.10 0.40 -0.75 4.13 3.99 2jz8A4 VAL 28 HB 0.03 -0.09 0.16 -0.04 2.12 2.18 2jz8A4 VAL 28 HG13 0.10 0.03 0.09 -0.04 0.97 1.14 2jz8A4 VAL 28 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95 2jz8A4 GLY 29 H 0.03 0.21 0.13 -0.55 8.43 8.25 2jz8A4 GLY 29 HA2 -0.04 -0.04 0.26 -0.51 4.01 3.68 2jz8A4 GLY 29 HA3 -0.00 0.31 0.30 -0.51 4.01 4.11 2jz8A4 ALA 30 H -0.03 0.09 0.05 -0.55 8.40 7.96 2jz8A4 ALA 30 HA 0.01 0.21 0.89 -0.75 4.34 4.70 2jz8A4 ALA 30 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 2jz8A4 THR 31 H -0.02 0.07 0.07 -0.55 8.28 7.86 2jz8A4 THR 31 HA 0.01 0.24 0.95 -0.75 4.39 4.84 2jz8A4 THR 31 HB -0.01 -0.03 0.19 -0.04 4.32 4.43 2jz8A4 THR 31 HG23 -0.02 0.00 -0.07 -0.04 1.22 1.10 2jz8A4 GLN 32 H 0.04 0.37 -0.03 -0.55 8.47 8.30 2jz8A4 GLN 32 HA 0.01 0.15 0.63 -0.75 4.36 4.40 2jz8A4 GLN 32 HB2 0.19 0.27 -0.05 -0.04 2.15 2.53 2jz8A4 GLN 32 HB3 0.38 0.00 -0.06 -0.04 2.02 2.30 2jz8A4 GLN 32 HG2 -0.02 0.01 0.03 -0.04 2.40 2.37 2jz8A4 GLN 32 HG3 -0.02 -0.18 -0.53 -0.04 2.39 1.62 2jz8A4 GLN 32 HE21 -0.04 -0.22 -0.12 -0.04 6.97 6.54 2jz8A4 GLN 32 HE22 -0.19 0.15 -0.04 -0.04 7.69 7.56 2jz8A4 PRO 33 HA -0.16 0.03 0.39 -0.51 4.44 4.19 2jz8A4 PRO 33 HB2 -0.48 0.04 0.25 -0.04 2.28 2.05 2jz8A4 PRO 33 HB3 -0.21 0.01 0.12 -0.04 2.02 1.90 2jz8A4 PRO 33 HG2 -0.23 0.04 0.08 -0.04 2.03 1.88 2jz8A4 PRO 33 HG3 -0.14 0.02 0.04 -0.04 2.03 1.92 2jz8A4 PRO 33 HD2 -0.24 0.14 0.08 -0.04 3.68 3.62 2jz8A4 PRO 33 HD3 -0.08 0.15 0.16 -0.04 3.65 3.84 2jz8A4 PHE 34 H 0.02 0.69 0.19 -0.55 8.34 8.68 2jz8A4 PHE 34 HA -0.11 0.10 0.61 -0.75 4.62 4.46 2jz8A4 PHE 34 HB2 0.07 0.29 -0.12 -0.04 3.15 3.35 2jz8A4 PHE 34 HB3 -0.02 -0.03 0.16 -0.04 3.06 3.14 2jz8A4 PHE 34 HD2 0.07 -0.02 -0.18 -0.04 7.28 7.11 2jz8A4 PHE 34 HE2 -0.01 -0.05 -0.08 -0.04 7.38 7.20 2jz8A4 PHE 34 HZ -0.44 -0.06 -0.08 -0.04 7.32 6.69 2jz8A4 ASP 35 H -0.06 0.04 0.15 -0.55 8.40 7.99 2jz8A4 ASP 35 HA -0.04 -0.02 0.41 -0.75 4.63 4.22 2jz8A4 ASP 35 HB2 -0.09 -0.06 -0.04 -0.04 2.71 2.48 2jz8A4 ASP 35 HB3 -0.24 0.22 0.33 -0.04 2.70 2.97 2jz8A4 HIS 36 H -0.60 0.69 -0.08 -0.55 8.41 7.88 2jz8A4 HIS 36 HA 0.07 0.13 0.70 -0.75 4.63 4.77 2jz8A4 HIS 36 HB2 0.09 -0.03 -0.06 -0.04 3.26 3.22 2jz8A4 HIS 36 HB3 0.06 -0.05 0.06 -0.04 3.20 3.22 2jz8A4 HIS 36 HD2 0.07 -0.08 0.05 -0.04 6.97 6.97 2jz8A4 HIS 36 HE1 0.12 -0.04 0.14 -0.04 7.75 7.92 2jz8A4 PRO 37 HA 0.11 0.16 0.17 -0.51 4.44 4.37 2jz8A4 PRO 37 HB2 0.14 -0.01 0.05 -0.04 2.28 2.41 2jz8A4 PRO 37 HB3 0.09 -0.16 0.11 -0.04 2.02 2.01 2jz8A4 PRO 37 HG2 0.09 0.02 0.03 -0.04 2.03 2.12 2jz8A4 PRO 37 HG3 0.05 0.05 0.12 -0.04 2.03 2.21 2jz8A4 PRO 37 HD2 0.18 0.05 0.15 -0.04 3.68 4.02 2jz8A4 PRO 37 HD3 0.11 0.15 0.20 -0.04 3.65 4.08 2jz8A4 HIS 38 H 0.21 0.07 -0.27 -0.55 8.41 7.88 2jz8A4 HIS 38 HA -0.01 0.12 0.35 -0.75 4.63 4.33 2jz8A4 HIS 38 HB2 0.04 0.17 -0.30 -0.04 3.26 3.13 2jz8A4 HIS 38 HB3 0.03 -0.15 0.13 -0.04 3.20 3.17 2jz8A4 HIS 38 HD2 -0.78 -0.02 -0.11 -0.04 6.97 6.02 2jz8A4 HIS 38 HE1 0.15 0.36 0.01 -0.04 7.75 8.23 2jz8A4 ILE 39 H -0.03 0.29 0.19 -0.55 8.25 8.15 2jz8A4 ILE 39 HA -0.16 0.15 0.73 -0.75 4.18 4.15 2jz8A4 ILE 39 HB -0.53 0.07 -0.24 -0.04 1.89 1.16 2jz8A4 ILE 39 HG12 -0.49 0.14 0.05 -0.04 1.49 1.16 2jz8A4 ILE 39 HG13 -0.31 0.01 0.16 -0.04 1.21 1.02 2jz8A4 ILE 39 HG23 -0.40 -0.01 -0.13 -0.04 0.93 0.35 2jz8A4 ILE 39 HD13 -0.25 -0.01 0.00 -0.04 0.88 0.58 2jz8A4 PHE 40 H -0.35 0.18 0.19 -0.55 8.34 7.80 2jz8A4 PHE 40 HA -0.17 0.11 1.18 -0.75 4.62 4.98 2jz8A4 PHE 40 HB2 -0.20 0.12 0.05 -0.04 3.15 3.08 2jz8A4 PHE 40 HB3 -0.16 -0.03 0.02 -0.04 3.06 2.84 2jz8A4 PHE 40 HD2 -0.26 0.00 -0.06 -0.04 7.28 6.92 2jz8A4 PHE 40 HE2 -0.15 0.00 0.01 -0.04 7.38 7.20 2jz8A4 PHE 40 HZ -0.10 -0.01 0.02 -0.04 7.32 7.19 2jz8A4 ILE 41 H -0.49 0.57 0.33 -0.55 8.25 8.11 2jz8A4 ILE 41 HA -0.35 0.14 0.97 -0.75 4.18 4.17 2jz8A4 ILE 41 HB -0.55 -0.00 -0.04 -0.04 1.89 1.26 2jz8A4 ILE 41 HG12 -0.18 0.05 -0.19 -0.04 1.49 1.12 2jz8A4 ILE 41 HG13 -0.15 -0.09 -0.44 -0.04 1.21 0.49 2jz8A4 ILE 41 HG23 -0.07 0.05 0.01 -0.04 0.93 0.87 2jz8A4 ILE 41 HD13 0.15 0.01 -0.11 -0.04 0.88 0.88 2jz8A4 ASP 42 H -0.23 0.14 0.21 -0.55 8.40 7.98 2jz8A4 ASP 42 HA -0.29 0.33 1.11 -0.75 4.63 5.02 2jz8A4 ASP 42 HB2 -0.07 -0.00 0.14 -0.04 2.71 2.75 2jz8A4 ASP 42 HB3 -0.09 0.03 0.03 -0.04 2.70 2.63 2jz8A4 MET 43 H -0.02 0.45 0.21 -0.55 8.47 8.56 2jz8A4 MET 43 HA 0.05 0.19 0.95 -0.75 4.52 4.95 2jz8A4 MET 43 HB2 0.01 0.01 0.19 -0.04 2.15 2.31 2jz8A4 MET 43 HB3 0.01 0.02 0.20 -0.04 2.03 2.21 2jz8A4 MET 43 HG2 0.18 0.09 -0.06 -0.04 2.63 2.80 2jz8A4 MET 43 HG3 0.52 -0.05 -0.34 -0.04 2.56 2.65 2jz8A4 MET 43 HE3 0.02 -0.08 -0.31 -0.04 2.10 1.70 2jz8A4 GLY 44 H -0.02 0.11 -0.19 -0.55 8.43 7.79 2jz8A4 GLY 44 HA2 -0.01 0.13 0.45 -0.51 4.01 4.07 2jz8A4 GLY 44 HA3 -0.01 0.00 0.28 -0.51 4.01 3.77 2jz8A4 SER 45 H 0.00 -0.02 -0.39 -0.55 8.46 7.50 2jz8A4 SER 45 HA 0.01 0.22 0.90 -0.75 4.49 4.87 2jz8A4 SER 45 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 2jz8A4 SER 45 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 2jz8A4 THR 46 H 0.03 0.06 0.08 -0.55 8.28 7.90 2jz8A4 THR 46 HA 0.04 0.22 0.92 -0.75 4.39 4.81 2jz8A4 THR 46 HB 0.05 0.10 0.01 -0.04 4.32 4.43 2jz8A4 THR 46 HG23 0.04 -0.05 0.11 -0.04 1.22 1.27 2jz8A4 ASP 47 H 0.06 0.14 0.17 -0.55 8.40 8.22 2jz8A4 ASP 47 HA 0.11 0.20 0.57 -0.75 4.63 4.75 2jz8A4 ASP 47 HB2 0.19 0.14 0.21 -0.04 2.71 3.21 2jz8A4 ASP 47 HB3 0.13 0.02 0.09 -0.04 2.70 2.90 2jz8A4 GLU 48 H 0.07 0.02 -0.14 -0.55 8.60 8.00 2jz8A4 GLU 48 HA 0.08 0.55 1.09 -0.75 4.29 5.26 2jz8A4 GLU 48 HB2 0.04 -0.08 0.09 -0.04 2.09 2.10 2jz8A4 GLU 48 HB3 0.03 0.01 -0.07 -0.04 1.99 1.92 2jz8A4 GLU 48 HG2 0.03 0.06 -0.04 -0.04 2.34 2.36 2jz8A4 GLU 48 HG3 0.04 -0.10 -0.26 -0.04 2.34 1.98 2jz8A4 LYS 49 H 0.13 0.71 0.19 -0.55 8.42 8.90 2jz8A4 LYS 49 HA 0.09 0.05 0.80 -0.75 4.32 4.51 2jz8A4 LYS 49 HB2 0.28 0.01 -0.04 -0.04 1.87 2.09 2jz8A4 LYS 49 HB3 0.18 0.08 -0.05 -0.04 1.79 1.96 2jz8A4 LYS 49 HG2 0.07 -0.01 0.06 -0.04 1.46 1.53 2jz8A4 LYS 49 HG3 0.11 -0.03 -0.43 -0.04 1.46 1.07 2jz8A4 LYS 49 HD2 0.11 0.19 0.01 -0.04 1.69 1.96 2jz8A4 LYS 49 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 2jz8A4 LYS 49 HE2 0.02 -0.03 0.05 -0.04 2.99 3.00 2jz8A4 LYS 49 HE3 0.04 -0.16 0.10 -0.04 2.99 2.92 2jz8A4 ILE 50 H 0.08 0.10 0.10 -0.55 8.25 7.98 2jz8A4 ILE 50 HA 0.07 0.25 0.64 -0.75 4.18 4.39 2jz8A4 ILE 50 HB 0.02 -0.04 -0.02 -0.04 1.89 1.80 2jz8A4 ILE 50 HG12 0.03 0.20 -0.32 -0.04 1.49 1.36 2jz8A4 ILE 50 HG13 -0.01 -0.06 -0.45 -0.04 1.21 0.64 2jz8A4 ILE 50 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 2jz8A4 ILE 50 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 2jz8A4 CYS 51 H 0.09 0.25 -0.29 -0.55 8.50 8.00 2jz8A4 CYS 51 HA 0.14 0.13 0.81 -0.75 4.58 4.90 2jz8A4 CYS 51 HB2 0.43 -0.07 0.08 -0.04 2.97 3.37 2jz8A4 CYS 51 HB3 0.20 0.51 0.28 -0.04 2.97 3.92 2jz8A4 PRO 52 HA -0.07 -0.03 0.39 -0.51 4.44 4.22 2jz8A4 PRO 52 HB2 -0.15 0.06 -0.02 -0.04 2.28 2.12 2jz8A4 PRO 52 HB3 -0.31 -0.01 0.10 -0.04 2.02 1.75 2jz8A4 PRO 52 HG2 -0.09 0.04 0.06 -0.04 2.03 2.01 2jz8A4 PRO 52 HG3 -0.07 0.03 0.06 -0.04 2.03 2.01 2jz8A4 PRO 52 HD2 -0.07 0.10 0.17 -0.04 3.68 3.84 2jz8A4 PRO 52 HD3 0.01 0.34 0.28 -0.04 3.65 4.24 2jz8A4 TYR 53 H -0.14 0.11 0.15 -0.55 8.29 7.86 2jz8A4 TYR 53 HA 0.11 -0.01 0.36 -0.75 4.56 4.27 2jz8A4 TYR 53 HB2 0.33 0.32 -0.07 -0.04 3.06 3.60 2jz8A4 TYR 53 HB3 0.18 -0.01 0.08 -0.04 2.98 3.19 2jz8A4 TYR 53 HD2 0.14 0.06 -0.12 -0.04 7.15 7.19 2jz8A4 TYR 53 HE2 0.13 0.01 -0.03 -0.04 6.85 6.92 2jz8A4 CYS 54 H 0.21 0.27 -0.72 -0.55 8.50 7.71 2jz8A4 CYS 54 HA 0.16 0.07 0.63 -0.75 4.58 4.69 2jz8A4 CYS 54 HB2 0.15 -0.09 0.10 -0.04 2.97 3.10 2jz8A4 CYS 54 HB3 0.09 0.05 -0.21 -0.04 2.97 2.86 2jz8A4 SER 55 H 0.10 -0.06 0.05 -0.55 8.46 8.01 2jz8A4 SER 55 HA 0.03 -0.03 0.30 -0.75 4.49 4.04 2jz8A4 SER 55 HB2 0.02 0.26 0.11 -0.04 3.95 4.30 2jz8A4 SER 55 HB3 -0.03 -0.10 0.36 -0.04 3.93 4.12 2jz8A4 THR 56 H -0.04 0.25 0.32 -0.55 8.28 8.27 2jz8A4 THR 56 HA -0.15 0.00 0.05 -0.75 4.39 3.55 2jz8A4 THR 56 HB -0.06 0.03 0.52 -0.04 4.32 4.76 2jz8A4 THR 56 HG23 -0.66 -0.04 -0.08 -0.04 1.22 0.39 2jz8A4 LEU 57 H -0.12 0.51 0.23 -0.55 8.37 8.44 2jz8A4 LEU 57 HA -0.02 0.06 0.50 -0.75 4.35 4.14 2jz8A4 LEU 57 HB2 -0.05 0.02 0.15 -0.04 1.64 1.72 2jz8A4 LEU 57 HB3 -0.07 -0.08 0.18 -0.04 1.64 1.64 2jz8A4 LEU 57 HG 0.01 -0.02 -0.20 -0.04 1.64 1.38 2jz8A4 LEU 57 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2jz8A4 LEU 57 HD23 -0.01 0.03 -0.42 -0.04 0.89 0.45 2jz8A4 TYR 58 H 0.07 0.77 0.29 -0.55 8.29 8.87 2jz8A4 TYR 58 HA -0.14 0.51 0.71 -0.75 4.56 4.89 2jz8A4 TYR 58 HB2 -0.17 0.07 0.20 -0.04 3.06 3.11 2jz8A4 TYR 58 HB3 -0.49 -0.04 -0.07 -0.04 2.98 2.33 2jz8A4 TYR 58 HD2 -0.11 0.10 -0.07 -0.04 7.15 7.02 2jz8A4 TYR 58 HE2 0.18 -0.02 -0.08 -0.04 6.85 6.88 2jz8A4 ARG 59 H -0.03 0.37 0.34 -0.55 8.46 8.59 2jz8A4 ARG 59 HA 0.04 0.25 1.07 -0.75 4.34 4.95 2jz8A4 ARG 59 HB2 -0.02 -0.01 -0.12 -0.04 1.90 1.72 2jz8A4 ARG 59 HB3 -0.04 -0.08 0.14 -0.04 1.80 1.78 2jz8A4 ARG 59 HG2 -0.03 0.02 -0.41 -0.04 1.67 1.21 2jz8A4 ARG 59 HG3 -0.00 0.01 -0.10 -0.04 1.67 1.54 2jz8A4 ARG 59 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.05 2jz8A4 ARG 59 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 2jz8A4 TYR 60 H 0.13 0.86 0.28 -0.55 8.29 9.01 2jz8A4 TYR 60 HA -0.07 0.37 0.80 -0.75 4.56 4.90 2jz8A4 TYR 60 HB2 -0.01 0.05 0.06 -0.04 3.06 3.12 2jz8A4 TYR 60 HB3 0.00 -0.06 0.26 -0.04 2.98 3.13 2jz8A4 TYR 60 HD2 -0.05 -0.04 -0.21 -0.04 7.15 6.80 2jz8A4 TYR 60 HE2 -0.14 0.06 -0.39 -0.04 6.85 6.34 2jz8A4 ASP 61 H -0.26 0.53 0.36 -0.55 8.40 8.48 2jz8A4 ASP 61 HA -0.20 0.21 0.90 -0.75 4.63 4.79 2jz8A4 ASP 61 HB2 -0.12 0.05 0.01 -0.04 2.71 2.61 2jz8A4 ASP 61 HB3 -0.16 -0.01 0.14 -0.04 2.70 2.62 2jz8A4 PRO 62 HA -0.30 0.12 0.33 -0.51 4.44 4.08 2jz8A4 PRO 62 HB2 -0.08 0.01 -0.02 -0.04 2.28 2.15 2jz8A4 PRO 62 HB3 -0.07 0.03 0.11 -0.04 2.02 2.05 2jz8A4 PRO 62 HG2 -0.06 0.01 0.08 -0.04 2.03 2.03 2jz8A4 PRO 62 HG3 -0.08 0.08 0.07 -0.04 2.03 2.05 2jz8A4 PRO 62 HD2 -0.11 0.04 0.21 -0.04 3.68 3.77 2jz8A4 PRO 62 HD3 -0.16 0.31 0.31 -0.04 3.65 4.07 2jz8A4 SER 63 H -0.14 0.01 -0.46 -0.55 8.46 7.33 2jz8A4 SER 63 HA -0.06 0.16 0.70 -0.75 4.49 4.54 2jz8A4 SER 63 HB2 -0.05 -0.00 0.10 -0.04 3.95 3.96 2jz8A4 SER 63 HB3 -0.06 -0.04 0.03 -0.04 3.93 3.82 2jz8A4 LEU 64 H -0.18 0.32 -0.30 -0.55 8.37 7.67 2jz8A4 LEU 64 HA -0.08 0.08 0.67 -0.75 4.35 4.27 2jz8A4 LEU 64 HB2 -0.21 0.19 0.15 -0.04 1.64 1.73 2jz8A4 LEU 64 HB3 -0.12 0.09 0.18 -0.04 1.64 1.75 2jz8A4 LEU 64 HG -0.13 -0.20 -0.06 -0.04 1.64 1.21 2jz8A4 LEU 64 HD13 -0.13 0.10 0.04 -0.04 0.93 0.90 2jz8A4 LEU 64 HD23 -0.08 -0.00 -0.19 -0.04 0.89 0.58 2jz8A4 SER 65 H -0.07 0.53 0.29 -0.55 8.46 8.66 2jz8A4 SER 65 HA -0.03 0.23 0.69 -0.75 4.49 4.63 2jz8A4 SER 65 HB2 0.04 -0.14 0.04 -0.04 3.95 3.84 2jz8A4 SER 65 HB3 0.11 -0.16 0.21 -0.04 3.93 4.06 2jz8A4 TYR 66 H 0.31 0.14 0.19 -0.55 8.29 8.37 2jz8A4 TYR 66 HA 0.11 0.15 0.41 -0.75 4.56 4.48 2jz8A4 TYR 66 HB2 0.05 -0.04 0.11 -0.04 3.06 3.13 2jz8A4 TYR 66 HB3 0.06 0.02 0.09 -0.04 2.98 3.11 2jz8A4 TYR 66 HD2 0.07 -0.06 0.10 -0.04 7.15 7.22 2jz8A4 TYR 66 HE2 0.08 -0.10 0.07 -0.04 6.85 6.85 2jz8A4 ASN 67 H 0.15 -0.03 -0.07 -0.55 8.53 8.03 2jz8A4 ASN 67 HA 0.12 0.19 0.69 -0.75 4.76 5.00 2jz8A4 ASN 67 HB2 0.07 -0.04 0.06 -0.04 2.88 2.92 2jz8A4 ASN 67 HB3 0.06 0.03 -0.01 -0.04 2.79 2.83 2jz8A4 ASN 67 HD21 0.05 0.02 0.02 -0.04 7.03 7.08 2jz8A4 ASN 67 HD22 0.04 0.01 -0.01 -0.04 7.74 7.74 2jz8A4 GLN 68 H 0.05 -0.03 -0.25 -0.55 8.47 7.70 2jz8A4 GLN 68 HA 0.03 0.21 0.92 -0.75 4.36 4.76 2jz8A4 GLN 68 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 2jz8A4 GLN 68 HB3 -0.01 0.04 -0.08 -0.04 2.02 1.94 2jz8A4 GLN 68 HG2 0.03 -0.12 -0.25 -0.04 2.40 2.02 2jz8A4 GLN 68 HG3 0.01 0.02 -0.08 -0.04 2.39 2.30 2jz8A4 GLN 68 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 2jz8A4 GLN 68 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 2jz8A4 THR 69 H -0.04 0.27 0.12 -0.55 8.28 8.08 2jz8A4 THR 69 HA -0.15 -0.01 0.63 -0.75 4.39 4.11 2jz8A4 THR 69 HB -0.44 -0.01 0.03 -0.04 4.32 3.85 2jz8A4 THR 69 HG23 -0.40 0.01 0.22 -0.04 1.22 1.00 2jz8A4 ASN 70 H -0.13 0.25 0.21 -0.55 8.53 8.32 2jz8A4 ASN 70 HA -0.10 0.15 0.76 -0.75 4.76 4.83 2jz8A4 ASN 70 HB2 -0.09 -0.06 0.20 -0.04 2.88 2.90 2jz8A4 ASN 70 HB3 -0.15 0.27 0.01 -0.04 2.79 2.88 2jz8A4 ASN 70 HD21 -0.05 0.11 -0.09 -0.04 7.03 6.96 2jz8A4 ASN 70 HD22 -0.03 -0.12 -0.07 -0.04 7.74 7.48 2jz8A4 PRO 71 HA -0.03 0.04 0.40 -0.51 4.44 4.35 2jz8A4 PRO 71 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 2jz8A4 PRO 71 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 2jz8A4 PRO 71 HG2 -0.04 0.01 0.10 -0.04 2.03 2.07 2jz8A4 PRO 71 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 2jz8A4 PRO 71 HD2 -0.06 0.09 0.26 -0.04 3.68 3.92 2jz8A4 PRO 71 HD3 -0.05 0.16 0.16 -0.04 3.65 3.88 2jz8A4 THR 72 H -0.01 0.16 0.14 -0.55 8.28 8.03 2jz8A4 THR 72 HA 0.00 0.03 0.39 -0.75 4.39 4.06 2jz8A4 THR 72 HB 0.00 0.28 0.36 -0.04 4.32 4.92 2jz8A4 THR 72 HG23 0.02 -0.03 0.07 -0.04 1.22 1.24 2jz8A4 GLY 73 H -0.01 0.38 -0.88 -0.55 8.43 7.37 2jz8A4 GLY 73 HA2 0.01 0.00 0.37 -0.51 4.01 3.89 2jz8A4 GLY 73 HA3 0.03 0.16 0.91 -0.51 4.01 4.60 2jz8A4 CYS 74 H 0.05 0.21 -0.22 -0.55 8.50 7.99 2jz8A4 CYS 74 HA 0.09 -0.02 0.37 -0.75 4.58 4.26 2jz8A4 CYS 74 HB2 0.00 0.11 -0.06 -0.04 2.97 2.99 2jz8A4 CYS 74 HB3 0.08 0.19 0.27 -0.04 2.97 3.47 2jz8A4 LEU 75 H 0.14 0.18 0.13 -0.55 8.37 8.27 2jz8A4 LEU 75 HA 0.32 0.24 0.98 -0.75 4.35 5.15 2jz8A4 LEU 75 HB2 0.16 0.06 0.00 -0.04 1.64 1.82 2jz8A4 LEU 75 HB3 0.20 0.11 -0.17 -0.04 1.64 1.74 2jz8A4 LEU 75 HG 0.11 -0.12 0.05 -0.04 1.64 1.64 2jz8A4 LEU 75 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 2jz8A4 LEU 75 HD23 0.08 0.01 -0.07 -0.04 0.89 0.88 2jz8A4 TYR 76 H 0.25 0.98 0.04 -0.55 8.29 9.01 2jz8A4 TYR 76 HA 0.07 0.14 0.91 -0.75 4.56 4.92 2jz8A4 TYR 76 HB2 0.08 -0.03 -0.42 -0.04 3.06 2.66 2jz8A4 TYR 76 HB3 0.09 0.00 -0.13 -0.04 2.98 2.90 2jz8A4 TYR 76 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 2jz8A4 TYR 76 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.73 2jz8A4 ASN 77 H -0.02 0.19 -0.02 -0.55 8.53 8.13 2jz8A4 ASN 77 HA -0.03 0.21 0.76 -0.75 4.76 4.94 2jz8A4 ASN 77 HB2 0.02 -0.00 -0.01 -0.04 2.88 2.84 2jz8A4 ASN 77 HB3 -0.03 -0.03 0.07 -0.04 2.79 2.76 2jz8A4 ASN 77 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.94 2jz8A4 ASN 77 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 2jz8A4 PRO 78 HA -0.34 0.06 0.34 -0.51 4.44 3.99 2jz8A4 PRO 78 HB2 -0.13 -0.11 0.12 -0.04 2.28 2.12 2jz8A4 PRO 78 HB3 -0.20 0.07 0.08 -0.04 2.02 1.93 2jz8A4 PRO 78 HG2 -0.14 0.00 0.12 -0.04 2.03 1.97 2jz8A4 PRO 78 HG3 -0.14 0.08 0.09 -0.04 2.03 2.01 2jz8A4 PRO 78 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 2jz8A4 PRO 78 HD3 -0.05 0.31 0.23 -0.04 3.65 4.09 2jz8A4 LYS 79 H -0.14 0.31 0.23 -0.55 8.42 8.26 2jz8A4 LYS 79 HA -0.03 0.15 0.65 -0.75 4.32 4.34 2jz8A4 LYS 79 HB2 -0.03 0.01 0.16 -0.04 1.87 1.97 2jz8A4 LYS 79 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 2jz8A4 LYS 79 HG2 -0.07 0.13 0.19 -0.04 1.46 1.67 2jz8A4 LYS 79 HG3 -0.02 -0.04 0.15 -0.04 1.46 1.51 2jz8A4 LYS 79 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.70 2jz8A4 LYS 79 HD3 -0.01 0.00 0.06 -0.04 1.68 1.69 2jz8A4 LYS 79 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 2jz8A4 LYS 79 HE3 0.04 0.03 0.05 -0.04 2.99 3.07 2jz8A4 LEU 80 H -0.02 0.38 -0.41 -0.55 8.37 7.77 2jz8A4 LEU 80 HA -0.03 0.24 0.80 -0.75 4.35 4.61 2jz8A4 LEU 80 HB2 -0.05 -0.12 0.16 -0.04 1.64 1.58 2jz8A4 LEU 80 HB3 -0.03 0.02 0.14 -0.04 1.64 1.73 2jz8A4 LEU 80 HG -0.05 -0.09 -0.35 -0.04 1.64 1.11 2jz8A4 LEU 80 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.85 2jz8A4 LEU 80 HD23 -0.01 0.08 -0.07 -0.04 0.89 0.85 2jz8A4 GLU 81 H -0.06 0.09 0.15 -0.55 8.60 8.22 2jz8A4 GLU 81 HA -0.20 0.25 0.84 -0.75 4.29 4.43 2jz8A4 GLU 81 HB2 -0.04 -0.06 0.17 -0.04 2.09 2.12 2jz8A4 GLU 81 HB3 -0.20 0.02 0.03 -0.04 1.99 1.79 2jz8A4 GLU 81 HG2 0.01 0.07 0.04 -0.04 2.34 2.43 2jz8A4 GLU 81 HG3 0.00 -0.02 0.00 -0.04 2.34 2.29 2jz8A4 HIS 82 H -0.10 -0.02 0.07 -0.55 8.41 7.82 2jz8A4 HIS 82 HA -0.14 0.03 0.25 -0.75 4.63 4.02 2jz8A4 HIS 82 HB2 -0.14 -0.02 -0.30 -0.04 3.26 2.76 2jz8A4 HIS 82 HB3 -0.17 0.19 0.02 -0.04 3.20 3.20 2jz8A4 HIS 82 HD2 -0.01 0.01 0.11 -0.04 6.97 7.04 2jz8A4 HIS 82 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.59 2jz8A4 HIS 83 H -0.05 -0.11 -0.22 -0.55 8.41 7.48 2jz8A4 HIS 83 HA 0.07 0.24 0.73 -0.75 4.63 4.92 2jz8A4 HIS 83 HB2 0.05 -0.10 0.06 -0.04 3.26 3.24 2jz8A4 HIS 83 HB3 0.05 0.02 -0.03 -0.04 3.20 3.19 2jz8A4 HIS 83 HD2 0.06 0.04 -0.09 -0.04 6.97 6.93 2jz8A4 HIS 83 HE1 0.02 -0.04 0.02 -0.04 7.75 7.70 2jz8A4 HIS 84 H 0.14 0.03 0.12 -0.55 8.41 8.15 2jz8A4 HIS 84 HA 0.06 0.21 0.94 -0.75 4.63 5.09 2jz8A4 HIS 84 HB2 0.02 -0.03 -0.14 -0.04 3.26 3.08 2jz8A4 HIS 84 HB3 -0.02 0.15 0.15 -0.04 3.20 3.44 2jz8A4 HIS 84 HD2 -0.01 0.08 0.03 -0.04 6.97 7.03 2jz8A4 HIS 84 HE1 -0.40 -0.01 -0.11 -0.04 7.75 7.19 2jz8A4 HIS 85 H -0.11 0.21 0.09 -0.55 8.41 8.05 2jz8A4 HIS 85 HA -0.04 0.08 0.33 -0.75 4.63 4.24 2jz8A4 HIS 85 HB2 -0.06 -0.00 0.09 -0.04 3.26 3.25 2jz8A4 HIS 85 HB3 0.02 0.04 0.20 -0.04 3.20 3.41 2jz8A4 HIS 85 HD2 -0.07 0.00 -0.09 -0.04 6.97 6.77 2jz8A4 HIS 85 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72 2jz8A4 HIS 86 H -0.10 0.27 -0.98 -0.55 8.41 7.06 2jz8A4 HIS 86 HA 0.07 0.06 0.22 -0.75 4.63 4.23 2jz8A4 HIS 86 HB2 0.08 -0.15 0.18 -0.04 3.26 3.33 2jz8A4 HIS 86 HB3 0.04 0.32 0.29 -0.04 3.20 3.81 2jz8A4 HIS 86 HD2 -0.12 0.02 -0.32 -0.04 6.97 6.50 2jz8A4 HIS 86 HE1 0.12 0.04 -0.09 -0.04 7.75 7.77 2jz8A4 HIS 87 H 0.36 0.16 0.03 -0.55 8.41 8.41 2jz8A4 HIS 87 HA 0.10 0.26 0.79 -0.75 4.63 5.01 2jz8A4 HIS 87 HB2 0.08 0.01 0.00 -0.04 3.26 3.31 2jz8A4 HIS 87 HB3 0.11 0.02 0.08 -0.04 3.20 3.37 2jz8A4 HIS 87 HD2 0.02 0.03 0.05 -0.04 6.97 7.03 2jz8A4 HIS 87 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73