============================================================================= 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 -7.444 -12.877 -2.417 -99.200 -91.000 HIS 8 0.900 -6.809 -2.112 -3.022 -99.200 -91.000 PHE 9 1.000 -3.787 2.408 2.232 -99.200 -91.000 TYR 15 0.840 -0.281 11.953 -0.969 -99.200 -91.000 PHE 25 1.000 0.776 0.142 -0.073 -99.200 -91.000 PHE 34 1.000 6.439 -5.645 -11.992 -99.200 -91.000 HIS 36 0.900 3.259 1.679 -16.588 -99.200 -91.000 HIS 38 0.900 6.880 0.306 -9.186 -99.200 -91.000 PHE 40 1.000 5.858 -9.172 -4.691 -99.200 -91.000 TYR 53 0.840 13.284 1.599 -10.130 -99.200 -91.000 TYR 58 0.840 5.627 2.404 0.093 -99.200 -91.000 TYR 60 0.840 4.517 -2.170 11.109 -99.200 -91.000 TYR 66 0.840 -1.441 -4.203 13.130 -99.200 -91.000 TYR 76 0.840 -7.979 1.996 -7.272 -99.200 -91.000 HIS 82 0.900 -20.571 0.237 -14.535 -99.200 -91.000 HIS 83 0.900 -23.162 -6.406 -14.732 -99.200 -91.000 HIS 84 0.900 -26.798 -9.027 -8.715 -99.200 -91.000 HIS 85 0.900 -18.161 -10.372 -7.915 -99.200 -91.000 HIS 86 0.900 -22.643 -7.314 -2.356 -99.200 -91.000 HIS 87 0.900 -19.088 -12.861 0.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A19 MET 1 HA 0.03 -0.04 0.20 -0.75 4.52 3.96 2jz8A19 MET 1 HB2 0.02 -0.10 0.14 -0.04 2.15 2.17 2jz8A19 MET 1 HB3 0.01 -0.00 -0.01 -0.04 2.03 1.99 2jz8A19 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 2jz8A19 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.56 2jz8A19 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2jz8A19 ALA 2 H 0.08 0.12 0.11 -0.55 8.40 8.16 2jz8A19 ALA 2 HA 0.03 0.21 0.90 -0.75 4.34 4.73 2jz8A19 ALA 2 HB3 0.05 -0.00 -0.03 -0.04 1.41 1.38 2jz8A19 ASP 3 H 0.02 0.16 0.09 -0.55 8.40 8.13 2jz8A19 ASP 3 HA -0.06 0.18 0.85 -0.75 4.63 4.84 2jz8A19 ASP 3 HB2 -0.08 0.05 0.09 -0.04 2.71 2.73 2jz8A19 ASP 3 HB3 -0.03 0.00 0.23 -0.04 2.70 2.86 2jz8A19 TYR 4 H -0.10 0.34 -0.00 -0.55 8.29 7.97 2jz8A19 TYR 4 HA -0.01 0.20 0.70 -0.75 4.56 4.70 2jz8A19 TYR 4 HB2 -0.03 -0.01 0.15 -0.04 3.06 3.14 2jz8A19 TYR 4 HB3 -0.02 -0.01 -0.03 -0.04 2.98 2.87 2jz8A19 TYR 4 HD2 -0.03 0.06 0.05 -0.04 7.15 7.18 2jz8A19 TYR 4 HE2 -0.03 0.04 0.03 -0.04 6.85 6.85 2jz8A19 ASN 5 H -0.07 0.18 -0.71 -0.55 8.53 7.39 2jz8A19 ASN 5 HA -0.09 0.09 0.51 -0.75 4.76 4.52 2jz8A19 ASN 5 HB2 -0.09 -0.04 0.04 -0.04 2.88 2.75 2jz8A19 ASN 5 HB3 -0.03 0.00 0.13 -0.04 2.79 2.85 2jz8A19 ASN 5 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2jz8A19 ASN 5 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.66 2jz8A19 ILE 6 H 0.04 0.39 0.24 -0.55 8.25 8.37 2jz8A19 ILE 6 HA 0.05 0.08 0.45 -0.75 4.18 4.01 2jz8A19 ILE 6 HB 0.04 0.06 0.00 -0.04 1.89 1.95 2jz8A19 ILE 6 HG12 0.05 0.08 0.16 -0.04 1.49 1.74 2jz8A19 ILE 6 HG13 0.06 -0.02 -0.05 -0.04 1.21 1.15 2jz8A19 ILE 6 HG23 0.06 0.02 -0.02 -0.04 0.93 0.95 2jz8A19 ILE 6 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.75 2jz8A19 PRO 7 HA -0.24 0.03 0.40 -0.51 4.44 4.12 2jz8A19 PRO 7 HB2 -0.26 -0.04 -0.01 -0.04 2.28 1.94 2jz8A19 PRO 7 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 2jz8A19 PRO 7 HG2 0.16 0.02 0.17 -0.04 2.03 2.34 2jz8A19 PRO 7 HG3 0.14 0.08 0.13 -0.04 2.03 2.34 2jz8A19 PRO 7 HD2 0.08 0.05 0.25 -0.04 3.68 4.02 2jz8A19 PRO 7 HD3 0.06 0.19 0.24 -0.04 3.65 4.09 2jz8A19 HIS 8 H -0.68 0.24 0.24 -0.55 8.41 7.67 2jz8A19 HIS 8 HA -0.16 0.11 0.91 -0.75 4.63 4.73 2jz8A19 HIS 8 HB2 -0.13 -0.03 0.13 -0.04 3.26 3.19 2jz8A19 HIS 8 HB3 -0.18 0.04 0.03 -0.04 3.20 3.04 2jz8A19 HIS 8 HD2 0.21 -0.09 0.13 -0.04 6.97 7.17 2jz8A19 HIS 8 HE1 -0.02 -0.06 0.04 -0.04 7.75 7.67 2jz8A19 PHE 9 H 0.31 0.18 0.12 -0.55 8.34 8.40 2jz8A19 PHE 9 HA 0.17 -0.04 0.77 -0.75 4.62 4.76 2jz8A19 PHE 9 HB2 0.20 0.04 -0.07 -0.04 3.15 3.29 2jz8A19 PHE 9 HB3 0.10 -0.09 -0.16 -0.04 3.06 2.86 2jz8A19 PHE 9 HD2 -0.07 0.01 -0.03 -0.04 7.28 7.14 2jz8A19 PHE 9 HE2 -0.07 0.03 -0.09 -0.04 7.38 7.22 2jz8A19 PHE 9 HZ 0.02 0.06 -0.19 -0.04 7.32 7.17 2jz8A19 GLN 10 H 0.35 0.05 -0.01 -0.55 8.47 8.31 2jz8A19 GLN 10 HA 0.27 0.27 0.84 -0.75 4.36 4.98 2jz8A19 GLN 10 HB2 0.22 0.04 -0.07 -0.04 2.15 2.31 2jz8A19 GLN 10 HB3 0.32 0.08 -0.20 -0.04 2.02 2.19 2jz8A19 GLN 10 HG2 0.21 -0.22 0.00 -0.04 2.40 2.35 2jz8A19 GLN 10 HG3 0.20 -0.07 -0.04 -0.04 2.39 2.44 2jz8A19 GLN 10 HE21 0.15 -0.14 -0.13 -0.04 6.97 6.81 2jz8A19 GLN 10 HE22 0.09 0.05 -0.02 -0.04 7.69 7.77 2jz8A19 ASN 11 H 0.19 0.28 0.04 -0.55 8.53 8.50 2jz8A19 ASN 11 HA 0.43 0.10 0.91 -0.75 4.76 5.44 2jz8A19 ASN 11 HB2 0.12 0.11 0.12 -0.04 2.88 3.18 2jz8A19 ASN 11 HB3 0.03 -0.07 0.04 -0.04 2.79 2.75 2jz8A19 ASN 11 HD21 0.22 0.00 -0.20 -0.04 7.03 7.01 2jz8A19 ASN 11 HD22 0.28 0.05 -0.16 -0.04 7.74 7.87 2jz8A19 ASP 12 H 0.30 0.17 -0.02 -0.55 8.40 8.31 2jz8A19 ASP 12 HA 0.06 0.14 0.42 -0.75 4.63 4.49 2jz8A19 ASP 12 HB2 0.09 -0.11 0.13 -0.04 2.71 2.78 2jz8A19 ASP 12 HB3 0.05 0.08 0.00 -0.04 2.70 2.79 2jz8A19 LEU 13 H -0.37 0.04 -0.01 -0.55 8.37 7.48 2jz8A19 LEU 13 HA -0.10 0.25 0.81 -0.75 4.35 4.55 2jz8A19 LEU 13 HB2 -0.13 0.06 0.12 -0.04 1.64 1.64 2jz8A19 LEU 13 HB3 -0.10 -0.01 0.00 -0.04 1.64 1.49 2jz8A19 LEU 13 HG -0.58 0.03 -0.27 -0.04 1.64 0.77 2jz8A19 LEU 13 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 2jz8A19 LEU 13 HD23 -0.11 -0.04 -0.01 -0.04 0.89 0.69 2jz8A19 GLY 14 H -0.38 -0.17 -0.47 -0.55 8.43 6.87 2jz8A19 GLY 14 HA2 -0.10 -0.04 0.29 -0.51 4.01 3.64 2jz8A19 GLY 14 HA3 -0.12 0.24 0.61 -0.51 4.01 4.23 2jz8A19 TYR 15 H 0.05 0.09 0.08 -0.55 8.29 7.96 2jz8A19 TYR 15 HA -0.01 0.15 0.70 -0.75 4.56 4.64 2jz8A19 TYR 15 HB2 -0.02 0.01 -0.03 -0.04 3.06 2.98 2jz8A19 TYR 15 HB3 -0.03 0.06 -0.04 -0.04 2.98 2.92 2jz8A19 TYR 15 HD2 0.01 0.07 0.03 -0.04 7.15 7.22 2jz8A19 TYR 15 HE2 0.02 -0.01 0.06 -0.04 6.85 6.88 2jz8A19 LYS 16 H 0.05 0.12 0.14 -0.55 8.42 8.19 2jz8A19 LYS 16 HA -0.02 0.70 0.37 -0.75 4.32 4.62 2jz8A19 LYS 16 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 2jz8A19 LYS 16 HB3 -0.02 -0.07 -0.02 -0.04 1.79 1.64 2jz8A19 LYS 16 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 2jz8A19 LYS 16 HG3 -0.02 0.10 0.02 -0.04 1.46 1.52 2jz8A19 LYS 16 HD2 -0.02 -0.09 -0.24 -0.04 1.69 1.30 2jz8A19 LYS 16 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.61 2jz8A19 LYS 16 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 2jz8A19 LYS 16 HE3 -0.04 0.12 -0.00 -0.04 2.99 3.03 2jz8A19 ILE 17 H 0.03 0.10 -0.15 -0.55 8.25 7.67 2jz8A19 ILE 17 HA -0.10 0.00 0.65 -0.75 4.18 3.99 2jz8A19 ILE 17 HB -0.03 -0.03 0.09 -0.04 1.89 1.89 2jz8A19 ILE 17 HG12 -0.05 0.02 -0.01 -0.04 1.49 1.42 2jz8A19 ILE 17 HG13 -0.03 -0.08 -0.46 -0.04 1.21 0.60 2jz8A19 ILE 17 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.69 2jz8A19 ILE 17 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.76 2jz8A19 ILE 18 H -0.18 0.22 -0.52 -0.55 8.25 7.22 2jz8A19 ILE 18 HA -0.11 0.11 0.97 -0.75 4.18 4.39 2jz8A19 ILE 18 HB -0.08 0.07 -0.09 -0.04 1.89 1.75 2jz8A19 ILE 18 HG12 -0.13 0.01 -0.08 -0.04 1.49 1.25 2jz8A19 ILE 18 HG13 0.04 0.00 -0.35 -0.04 1.21 0.86 2jz8A19 ILE 18 HG23 -0.11 -0.02 -0.22 -0.04 0.93 0.54 2jz8A19 ILE 18 HD13 0.16 -0.02 -0.07 -0.04 0.88 0.91 2jz8A19 GLU 19 H -0.12 0.12 0.11 -0.55 8.60 8.16 2jz8A19 GLU 19 HA -0.04 0.04 0.89 -0.75 4.29 4.42 2jz8A19 GLU 19 HB2 -0.11 -0.03 0.08 -0.04 2.09 1.99 2jz8A19 GLU 19 HB3 -0.08 0.07 0.06 -0.04 1.99 2.00 2jz8A19 GLU 19 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.20 2jz8A19 GLU 19 HG3 -0.07 -0.03 -0.08 -0.04 2.34 2.11 2jz8A19 ILE 20 H -0.04 0.79 0.39 -0.55 8.25 8.84 2jz8A19 ILE 20 HA -0.14 0.19 0.78 -0.75 4.18 4.25 2jz8A19 ILE 20 HB 0.03 -0.04 0.13 -0.04 1.89 1.97 2jz8A19 ILE 20 HG12 0.03 -0.03 -0.11 -0.04 1.49 1.34 2jz8A19 ILE 20 HG13 0.08 0.07 -0.12 -0.04 1.21 1.21 2jz8A19 ILE 20 HG23 -0.21 -0.03 -0.22 -0.04 0.93 0.44 2jz8A19 ILE 20 HD13 -0.13 -0.01 -0.14 -0.04 0.88 0.56 2jz8A19 GLY 21 H -0.07 0.62 0.28 -0.55 8.43 8.72 2jz8A19 GLY 21 HA2 -0.41 0.16 0.76 -0.51 4.01 4.01 2jz8A19 GLY 21 HA3 -0.25 0.15 0.11 -0.51 4.01 3.51 2jz8A19 VAL 22 H 0.10 0.10 -0.39 -0.55 8.24 7.50 2jz8A19 VAL 22 HA 0.32 0.15 0.95 -0.75 4.13 4.80 2jz8A19 VAL 22 HB 0.21 -0.00 -0.05 -0.04 2.12 2.24 2jz8A19 VAL 22 HG13 0.20 -0.06 0.07 -0.04 0.97 1.14 2jz8A19 VAL 22 HG23 0.21 0.03 -0.02 -0.04 0.95 1.13 2jz8A19 LYS 23 H 0.25 0.15 0.16 -0.55 8.42 8.42 2jz8A19 LYS 23 HA 0.03 0.21 0.58 -0.75 4.32 4.39 2jz8A19 LYS 23 HB2 -0.22 0.07 0.03 -0.04 1.87 1.70 2jz8A19 LYS 23 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 2jz8A19 LYS 23 HG2 -0.08 -0.22 0.08 -0.04 1.46 1.20 2jz8A19 LYS 23 HG3 -0.30 0.05 0.08 -0.04 1.46 1.26 2jz8A19 LYS 23 HD2 -0.10 -0.04 0.04 -0.04 1.69 1.54 2jz8A19 LYS 23 HD3 -0.16 0.28 0.10 -0.04 1.68 1.85 2jz8A19 LYS 23 HE2 -0.80 0.06 0.00 -0.04 2.99 2.21 2jz8A19 LYS 23 HE3 -0.49 -0.03 -0.01 -0.04 2.99 2.42 2jz8A19 GLU 24 H 0.14 0.05 -0.01 -0.55 8.60 8.24 2jz8A19 GLU 24 HA 0.08 0.21 1.04 -0.75 4.29 4.86 2jz8A19 GLU 24 HB2 0.08 0.00 0.16 -0.04 2.09 2.29 2jz8A19 GLU 24 HB3 0.05 0.03 -0.01 -0.04 1.99 2.02 2jz8A19 GLU 24 HG2 0.04 0.00 -0.04 -0.04 2.34 2.30 2jz8A19 GLU 24 HG3 0.05 -0.10 -0.15 -0.04 2.34 2.09 2jz8A19 PHE 25 H 0.12 0.62 0.19 -0.55 8.34 8.72 2jz8A19 PHE 25 HA -0.01 0.20 0.85 -0.75 4.62 4.92 2jz8A19 PHE 25 HB2 0.02 0.02 -0.30 -0.04 3.15 2.86 2jz8A19 PHE 25 HB3 -0.19 0.02 -0.08 -0.04 3.06 2.77 2jz8A19 PHE 25 HD2 -0.34 0.07 -0.11 -0.04 7.28 6.86 2jz8A19 PHE 25 HE2 -0.04 -0.06 -0.11 -0.04 7.38 7.13 2jz8A19 PHE 25 HZ 0.23 -0.12 -0.02 -0.04 7.32 7.37 2jz8A19 MET 26 H -0.88 0.30 0.12 -0.55 8.47 7.47 2jz8A19 MET 26 HA -0.21 0.13 1.01 -0.75 4.52 4.69 2jz8A19 MET 26 HB2 -0.10 -0.03 -0.11 -0.04 2.15 1.86 2jz8A19 MET 26 HB3 -0.26 0.00 -0.03 -0.04 2.03 1.70 2jz8A19 MET 26 HG2 -0.08 0.08 -0.65 -0.04 2.63 1.94 2jz8A19 MET 26 HG3 0.01 0.00 -0.61 -0.04 2.56 1.92 2jz8A19 MET 26 HE3 0.15 0.01 -0.00 -0.04 2.10 2.22 2jz8A19 CYS 27 H -0.10 0.42 0.02 -0.55 8.50 8.30 2jz8A19 CYS 27 HA 0.01 0.02 0.44 -0.75 4.58 4.30 2jz8A19 CYS 27 HB2 0.24 0.04 0.04 -0.04 2.97 3.24 2jz8A19 CYS 27 HB3 0.38 -0.03 0.03 -0.04 2.97 3.31 2jz8A19 VAL 28 H -0.15 0.32 0.23 -0.55 8.24 8.09 2jz8A19 VAL 28 HA -0.10 0.01 0.37 -0.75 4.13 3.65 2jz8A19 VAL 28 HB 0.00 0.24 0.01 -0.04 2.12 2.33 2jz8A19 VAL 28 HG13 -0.10 -0.02 -0.13 -0.04 0.97 0.68 2jz8A19 VAL 28 HG23 0.06 -0.02 -0.14 -0.04 0.95 0.82 2jz8A19 GLY 29 H -0.19 0.14 0.08 -0.55 8.43 7.91 2jz8A19 GLY 29 HA2 -0.05 0.14 0.88 -0.51 4.01 4.47 2jz8A19 GLY 29 HA3 -0.13 0.04 0.24 -0.51 4.01 3.65 2jz8A19 ALA 30 H -0.05 0.18 0.11 -0.55 8.40 8.10 2jz8A19 ALA 30 HA -0.13 0.22 0.88 -0.75 4.34 4.56 2jz8A19 ALA 30 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.37 2jz8A19 THR 31 H -0.03 0.09 0.15 -0.55 8.28 7.94 2jz8A19 THR 31 HA -0.03 0.10 0.38 -0.75 4.39 4.08 2jz8A19 THR 31 HB -0.01 -0.02 0.07 -0.04 4.32 4.31 2jz8A19 THR 31 HG23 -0.02 0.00 0.01 -0.04 1.22 1.18 2jz8A19 GLN 32 H -0.01 -0.06 -0.08 -0.55 8.47 7.77 2jz8A19 GLN 32 HA -0.00 0.16 0.64 -0.75 4.36 4.40 2jz8A19 GLN 32 HB2 -0.00 0.03 0.09 -0.04 2.15 2.22 2jz8A19 GLN 32 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.96 2jz8A19 GLN 32 HG2 -0.01 0.24 -0.21 -0.04 2.40 2.38 2jz8A19 GLN 32 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.29 2jz8A19 GLN 32 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.85 2jz8A19 GLN 32 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2jz8A19 PRO 33 HA 0.04 0.10 0.32 -0.51 4.44 4.39 2jz8A19 PRO 33 HB2 0.04 0.06 -0.09 -0.04 2.28 2.25 2jz8A19 PRO 33 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 2jz8A19 PRO 33 HG2 0.01 0.03 0.04 -0.04 2.03 2.08 2jz8A19 PRO 33 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2jz8A19 PRO 33 HD2 0.00 0.07 0.11 -0.04 3.68 3.83 2jz8A19 PRO 33 HD3 0.00 0.15 0.22 -0.04 3.65 3.98 2jz8A19 PHE 34 H 0.18 0.11 0.10 -0.55 8.34 8.18 2jz8A19 PHE 34 HA -0.00 0.06 0.41 -0.75 4.62 4.33 2jz8A19 PHE 34 HB2 0.03 0.02 0.12 -0.04 3.15 3.28 2jz8A19 PHE 34 HB3 0.02 -0.03 0.20 -0.04 3.06 3.20 2jz8A19 PHE 34 HD2 -0.03 0.06 -0.06 -0.04 7.28 7.22 2jz8A19 PHE 34 HE2 -0.16 -0.06 -0.18 -0.04 7.38 6.94 2jz8A19 PHE 34 HZ -0.18 -0.01 -0.10 -0.04 7.32 6.99 2jz8A19 ASP 35 H -0.17 0.21 0.26 -0.55 8.40 8.15 2jz8A19 ASP 35 HA -0.38 0.16 0.60 -0.75 4.63 4.26 2jz8A19 ASP 35 HB2 -0.08 0.03 -0.15 -0.04 2.71 2.47 2jz8A19 ASP 35 HB3 -0.07 -0.09 0.08 -0.04 2.70 2.58 2jz8A19 HIS 36 H -0.05 0.10 0.09 -0.55 8.41 8.00 2jz8A19 HIS 36 HA -0.15 0.23 0.68 -0.75 4.63 4.64 2jz8A19 HIS 36 HB2 -0.09 -0.01 -0.09 -0.04 3.26 3.03 2jz8A19 HIS 36 HB3 -0.06 -0.04 0.12 -0.04 3.20 3.18 2jz8A19 HIS 36 HD2 -0.05 0.03 0.05 -0.04 6.97 6.96 2jz8A19 HIS 36 HE1 -0.01 -0.02 0.04 -0.04 7.75 7.71 2jz8A19 PRO 37 HA -0.07 0.14 0.81 -0.51 4.44 4.81 2jz8A19 PRO 37 HB2 0.05 0.10 0.36 -0.04 2.28 2.75 2jz8A19 PRO 37 HB3 -0.02 -0.08 0.12 -0.04 2.02 1.99 2jz8A19 PRO 37 HG2 0.13 0.08 0.09 -0.04 2.03 2.28 2jz8A19 PRO 37 HG3 0.01 0.11 0.05 -0.04 2.03 2.16 2jz8A19 PRO 37 HD2 -0.10 0.19 -0.07 -0.04 3.68 3.66 2jz8A19 PRO 37 HD3 -0.12 -0.39 0.20 -0.04 3.65 3.30 2jz8A19 HIS 38 H 0.17 0.23 0.21 -0.55 8.41 8.47 2jz8A19 HIS 38 HA 0.30 -0.02 -0.02 -0.75 4.63 4.14 2jz8A19 HIS 38 HB2 0.03 0.25 0.23 -0.04 3.26 3.73 2jz8A19 HIS 38 HB3 0.06 0.03 0.18 -0.04 3.20 3.43 2jz8A19 HIS 38 HD2 0.02 0.05 -0.02 -0.04 6.97 6.98 2jz8A19 HIS 38 HE1 0.27 -0.13 0.14 -0.04 7.75 7.98 2jz8A19 ILE 39 H -0.28 0.17 0.15 -0.55 8.25 7.74 2jz8A19 ILE 39 HA -0.41 0.10 0.49 -0.75 4.18 3.61 2jz8A19 ILE 39 HB -0.59 -0.00 0.03 -0.04 1.89 1.29 2jz8A19 ILE 39 HG12 -0.68 0.29 -0.00 -0.04 1.49 1.05 2jz8A19 ILE 39 HG13 -0.83 -0.06 0.10 -0.04 1.21 0.38 2jz8A19 ILE 39 HG23 -0.19 0.00 -0.04 -0.04 0.93 0.67 2jz8A19 ILE 39 HD13 -0.41 -0.01 0.02 -0.04 0.88 0.43 2jz8A19 PHE 40 H -0.33 0.12 0.17 -0.55 8.34 7.75 2jz8A19 PHE 40 HA -0.15 0.05 0.80 -0.75 4.62 4.58 2jz8A19 PHE 40 HB2 -0.10 0.03 -0.09 -0.04 3.15 2.94 2jz8A19 PHE 40 HB3 -0.13 0.02 0.02 -0.04 3.06 2.94 2jz8A19 PHE 40 HD2 -0.13 0.00 -0.06 -0.04 7.28 7.05 2jz8A19 PHE 40 HE2 -0.13 0.00 0.01 -0.04 7.38 7.23 2jz8A19 PHE 40 HZ -0.10 0.01 0.01 -0.04 7.32 7.20 2jz8A19 ILE 41 H 0.00 0.74 0.34 -0.55 8.25 8.78 2jz8A19 ILE 41 HA -0.08 0.13 0.97 -0.75 4.18 4.45 2jz8A19 ILE 41 HB -0.08 0.05 0.11 -0.04 1.89 1.93 2jz8A19 ILE 41 HG12 -0.04 0.03 -0.21 -0.04 1.49 1.22 2jz8A19 ILE 41 HG13 -0.05 0.01 -0.35 -0.04 1.21 0.77 2jz8A19 ILE 41 HG23 0.03 -0.01 -0.27 -0.04 0.93 0.64 2jz8A19 ILE 41 HD13 0.12 -0.01 -0.15 -0.04 0.88 0.80 2jz8A19 ASP 42 H 0.02 0.19 0.10 -0.55 8.40 8.15 2jz8A19 ASP 42 HA 0.05 0.17 1.00 -0.75 4.63 5.09 2jz8A19 ASP 42 HB2 0.09 0.00 0.03 -0.04 2.71 2.79 2jz8A19 ASP 42 HB3 0.04 0.02 0.10 -0.04 2.70 2.82 2jz8A19 MET 43 H 0.01 0.56 0.28 -0.55 8.47 8.77 2jz8A19 MET 43 HA 0.01 0.09 0.50 -0.75 4.52 4.37 2jz8A19 MET 43 HB2 -0.08 0.01 0.15 -0.04 2.15 2.18 2jz8A19 MET 43 HB3 -0.05 -0.05 -0.12 -0.04 2.03 1.77 2jz8A19 MET 43 HG2 0.06 -0.06 -0.09 -0.04 2.63 2.50 2jz8A19 MET 43 HG3 0.05 0.16 0.02 -0.04 2.56 2.75 2jz8A19 MET 43 HE3 0.18 0.02 -0.19 -0.04 2.10 2.07 2jz8A19 GLY 44 H -0.03 0.05 -0.03 -0.55 8.43 7.88 2jz8A19 GLY 44 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 2jz8A19 GLY 44 HA3 -0.02 0.05 0.42 -0.51 4.01 3.95 2jz8A19 SER 45 H -0.02 0.18 0.14 -0.55 8.46 8.22 2jz8A19 SER 45 HA -0.04 0.21 0.92 -0.75 4.49 4.83 2jz8A19 SER 45 HB2 -0.01 -0.01 0.22 -0.04 3.95 4.12 2jz8A19 SER 45 HB3 -0.01 0.01 0.12 -0.04 3.93 4.00 2jz8A19 THR 46 H -0.05 0.32 -0.25 -0.55 8.28 7.75 2jz8A19 THR 46 HA 0.00 0.12 0.66 -0.75 4.39 4.42 2jz8A19 THR 46 HB 0.02 -0.10 -0.02 -0.04 4.32 4.18 2jz8A19 THR 46 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 2jz8A19 ASP 47 H 0.03 0.11 0.16 -0.55 8.40 8.15 2jz8A19 ASP 47 HA 0.09 0.24 0.88 -0.75 4.63 5.08 2jz8A19 ASP 47 HB2 0.04 -0.03 0.12 -0.04 2.71 2.79 2jz8A19 ASP 47 HB3 0.05 0.04 0.07 -0.04 2.70 2.81 2jz8A19 GLU 48 H 0.04 0.10 0.16 -0.55 8.60 8.36 2jz8A19 GLU 48 HA 0.09 0.20 0.77 -0.75 4.29 4.59 2jz8A19 GLU 48 HB2 0.04 0.01 -0.18 -0.04 2.09 1.92 2jz8A19 GLU 48 HB3 0.04 0.04 -0.06 -0.04 1.99 1.96 2jz8A19 GLU 48 HG2 0.03 -0.11 -0.07 -0.04 2.34 2.16 2jz8A19 GLU 48 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 2jz8A19 LYS 49 H 0.12 0.83 0.21 -0.55 8.42 9.04 2jz8A19 LYS 49 HA 0.07 0.10 0.88 -0.75 4.32 4.61 2jz8A19 LYS 49 HB2 0.06 -0.01 -0.22 -0.04 1.87 1.67 2jz8A19 LYS 49 HB3 0.12 0.03 -0.01 -0.04 1.79 1.90 2jz8A19 LYS 49 HG2 0.10 0.06 -0.19 -0.04 1.46 1.40 2jz8A19 LYS 49 HG3 0.05 -0.04 0.07 -0.04 1.46 1.51 2jz8A19 LYS 49 HD2 0.03 0.02 -0.00 -0.04 1.69 1.69 2jz8A19 LYS 49 HD3 0.04 0.00 -0.18 -0.04 1.68 1.51 2jz8A19 LYS 49 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 2jz8A19 LYS 49 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 2jz8A19 ILE 50 H 0.07 0.19 0.13 -0.55 8.25 8.09 2jz8A19 ILE 50 HA 0.06 0.08 0.83 -0.75 4.18 4.40 2jz8A19 ILE 50 HB -0.01 -0.01 -0.07 -0.04 1.89 1.76 2jz8A19 ILE 50 HG12 -0.02 0.15 -0.21 -0.04 1.49 1.37 2jz8A19 ILE 50 HG13 -0.13 -0.11 -0.19 -0.04 1.21 0.75 2jz8A19 ILE 50 HG23 0.00 0.01 -0.15 -0.04 0.93 0.76 2jz8A19 ILE 50 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.79 2jz8A19 CYS 51 H 0.11 0.13 -0.03 -0.55 8.50 8.16 2jz8A19 CYS 51 HA 0.17 0.24 0.81 -0.75 4.58 5.05 2jz8A19 CYS 51 HB2 0.58 0.05 -0.01 -0.04 2.97 3.55 2jz8A19 CYS 51 HB3 0.28 -0.07 -0.00 -0.04 2.97 3.14 2jz8A19 PRO 52 HA -0.11 0.04 0.30 -0.51 4.44 4.16 2jz8A19 PRO 52 HB2 -0.52 0.01 0.03 -0.04 2.28 1.76 2jz8A19 PRO 52 HB3 -0.28 0.04 0.06 -0.04 2.02 1.80 2jz8A19 PRO 52 HG2 -0.07 0.05 0.07 -0.04 2.03 2.05 2jz8A19 PRO 52 HG3 -0.07 0.04 0.05 -0.04 2.03 2.02 2jz8A19 PRO 52 HD2 0.05 0.09 0.19 -0.04 3.68 3.97 2jz8A19 PRO 52 HD3 0.03 0.43 0.18 -0.04 3.65 4.26 2jz8A19 TYR 53 H 0.07 0.13 -0.29 -0.55 8.29 7.66 2jz8A19 TYR 53 HA 0.06 0.17 0.86 -0.75 4.56 4.88 2jz8A19 TYR 53 HB2 0.46 -0.02 0.17 -0.04 3.06 3.63 2jz8A19 TYR 53 HB3 0.13 0.07 0.07 -0.04 2.98 3.20 2jz8A19 TYR 53 HD2 0.10 0.02 -0.00 -0.04 7.15 7.22 2jz8A19 TYR 53 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 2jz8A19 CYS 54 H 0.05 0.25 -0.17 -0.55 8.50 8.09 2jz8A19 CYS 54 HA -0.00 0.04 0.23 -0.75 4.58 4.09 2jz8A19 CYS 54 HB2 0.14 -0.07 -0.24 -0.04 2.97 2.75 2jz8A19 CYS 54 HB3 0.08 -0.02 -0.21 -0.04 2.97 2.78 2jz8A19 SER 55 H 0.01 0.44 0.00 -0.55 8.46 8.37 2jz8A19 SER 55 HA -0.04 -0.08 0.37 -0.75 4.49 3.99 2jz8A19 SER 55 HB2 -0.01 0.25 0.39 -0.04 3.95 4.53 2jz8A19 SER 55 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.98 2jz8A19 THR 56 H -0.14 -0.02 -0.08 -0.55 8.28 7.49 2jz8A19 THR 56 HA -0.13 0.13 0.25 -0.75 4.39 3.89 2jz8A19 THR 56 HB -0.34 -0.10 -0.03 -0.04 4.32 3.80 2jz8A19 THR 56 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.06 2jz8A19 LEU 57 H -0.15 0.82 0.19 -0.55 8.37 8.69 2jz8A19 LEU 57 HA -0.17 -0.08 0.26 -0.75 4.35 3.61 2jz8A19 LEU 57 HB2 -0.08 0.12 0.18 -0.04 1.64 1.83 2jz8A19 LEU 57 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.57 2jz8A19 LEU 57 HG -0.03 -0.04 -0.12 -0.04 1.64 1.41 2jz8A19 LEU 57 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.79 2jz8A19 LEU 57 HD23 0.01 0.03 -0.47 -0.04 0.89 0.42 2jz8A19 TYR 58 H -0.10 0.32 0.31 -0.55 8.29 8.26 2jz8A19 TYR 58 HA -0.02 0.59 0.77 -0.75 4.56 5.15 2jz8A19 TYR 58 HB2 0.07 0.05 0.28 -0.04 3.06 3.42 2jz8A19 TYR 58 HB3 0.02 -0.02 0.04 -0.04 2.98 2.97 2jz8A19 TYR 58 HD2 -0.01 0.07 -0.01 -0.04 7.15 7.15 2jz8A19 TYR 58 HE2 0.22 -0.11 -0.08 -0.04 6.85 6.83 2jz8A19 ARG 59 H 0.03 0.41 0.25 -0.55 8.46 8.60 2jz8A19 ARG 59 HA 0.07 0.05 0.88 -0.75 4.34 4.60 2jz8A19 ARG 59 HB2 -0.01 0.01 -0.06 -0.04 1.90 1.80 2jz8A19 ARG 59 HB3 -0.02 -0.10 0.07 -0.04 1.80 1.72 2jz8A19 ARG 59 HG2 0.03 0.21 -0.16 -0.04 1.67 1.71 2jz8A19 ARG 59 HG3 0.01 -0.05 -0.10 -0.04 1.67 1.49 2jz8A19 ARG 59 HD2 -0.03 -0.05 -0.18 -0.04 3.22 2.92 2jz8A19 ARG 59 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.07 2jz8A19 TYR 60 H 0.17 0.48 0.31 -0.55 8.29 8.70 2jz8A19 TYR 60 HA -0.02 0.26 0.79 -0.75 4.56 4.85 2jz8A19 TYR 60 HB2 0.02 -0.04 0.01 -0.04 3.06 3.01 2jz8A19 TYR 60 HB3 0.01 0.09 0.26 -0.04 2.98 3.29 2jz8A19 TYR 60 HD2 0.00 0.07 -0.24 -0.04 7.15 6.95 2jz8A19 TYR 60 HE2 0.02 -0.06 -0.28 -0.04 6.85 6.49 2jz8A19 ASP 61 H -0.21 0.56 0.19 -0.55 8.40 8.39 2jz8A19 ASP 61 HA -0.10 0.17 0.58 -0.75 4.63 4.53 2jz8A19 ASP 61 HB2 -0.09 0.02 -0.05 -0.04 2.71 2.54 2jz8A19 ASP 61 HB3 -0.15 0.01 0.04 -0.04 2.70 2.56 2jz8A19 PRO 62 HA -0.24 0.14 0.36 -0.51 4.44 4.18 2jz8A19 PRO 62 HB2 -0.06 0.02 0.02 -0.04 2.28 2.23 2jz8A19 PRO 62 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 2jz8A19 PRO 62 HG2 -0.05 -0.00 0.04 -0.04 2.03 1.97 2jz8A19 PRO 62 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2jz8A19 PRO 62 HD2 -0.07 0.01 0.23 -0.04 3.68 3.80 2jz8A19 PRO 62 HD3 -0.06 0.37 0.31 -0.04 3.65 4.23 2jz8A19 SER 63 H -0.11 0.02 -0.26 -0.55 8.46 7.56 2jz8A19 SER 63 HA -0.07 0.18 0.75 -0.75 4.49 4.60 2jz8A19 SER 63 HB2 -0.06 0.01 -0.02 -0.04 3.95 3.83 2jz8A19 SER 63 HB3 -0.05 0.01 0.06 -0.04 3.93 3.91 2jz8A19 LEU 64 H -0.16 0.01 -0.43 -0.55 8.37 7.26 2jz8A19 LEU 64 HA -0.11 0.11 0.66 -0.75 4.35 4.26 2jz8A19 LEU 64 HB2 -0.21 0.22 -0.05 -0.04 1.64 1.56 2jz8A19 LEU 64 HB3 -0.15 -0.12 0.09 -0.04 1.64 1.42 2jz8A19 LEU 64 HG -0.12 -0.14 -0.11 -0.04 1.64 1.23 2jz8A19 LEU 64 HD13 -0.13 0.05 -0.24 -0.04 0.93 0.57 2jz8A19 LEU 64 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.69 2jz8A19 SER 65 H -0.13 0.17 0.15 -0.55 8.46 8.10 2jz8A19 SER 65 HA -0.22 0.28 0.81 -0.75 4.49 4.61 2jz8A19 SER 65 HB2 0.02 -0.12 0.10 -0.04 3.95 3.91 2jz8A19 SER 65 HB3 -0.04 0.17 -0.11 -0.04 3.93 3.91 2jz8A19 TYR 66 H 0.06 0.18 0.19 -0.55 8.29 8.17 2jz8A19 TYR 66 HA 0.04 0.41 0.35 -0.75 4.56 4.60 2jz8A19 TYR 66 HB2 0.03 -0.05 0.12 -0.04 3.06 3.13 2jz8A19 TYR 66 HB3 0.06 0.01 0.12 -0.04 2.98 3.13 2jz8A19 TYR 66 HD2 0.07 -0.04 0.15 -0.04 7.15 7.29 2jz8A19 TYR 66 HE2 0.12 -0.02 0.04 -0.04 6.85 6.94 2jz8A19 ASN 67 H 0.11 0.01 -0.33 -0.55 8.53 7.78 2jz8A19 ASN 67 HA 0.13 0.23 0.76 -0.75 4.76 5.12 2jz8A19 ASN 67 HB2 0.06 -0.03 0.03 -0.04 2.88 2.90 2jz8A19 ASN 67 HB3 0.07 0.03 0.16 -0.04 2.79 3.00 2jz8A19 ASN 67 HD21 0.10 -0.05 0.00 -0.04 7.03 7.05 2jz8A19 ASN 67 HD22 0.08 0.04 -0.03 -0.04 7.74 7.79 2jz8A19 GLN 68 H 0.03 0.44 -0.44 -0.55 8.47 7.95 2jz8A19 GLN 68 HA -0.04 0.15 0.91 -0.75 4.36 4.63 2jz8A19 GLN 68 HB2 -0.04 -0.04 -0.13 -0.04 2.15 1.91 2jz8A19 GLN 68 HB3 -0.08 -0.13 0.18 -0.04 2.02 1.95 2jz8A19 GLN 68 HG2 -0.12 0.30 -0.08 -0.04 2.40 2.46 2jz8A19 GLN 68 HG3 -0.08 -0.04 0.02 -0.04 2.39 2.25 2jz8A19 GLN 68 HE21 -0.07 -0.02 -0.05 -0.04 6.97 6.79 2jz8A19 GLN 68 HE22 -0.06 0.02 -0.03 -0.04 7.69 7.58 2jz8A19 THR 69 H -0.21 0.09 0.10 -0.55 8.28 7.71 2jz8A19 THR 69 HA -0.35 0.15 1.01 -0.75 4.39 4.44 2jz8A19 THR 69 HB -1.78 0.04 0.05 -0.04 4.32 2.58 2jz8A19 THR 69 HG23 -0.46 0.12 0.17 -0.04 1.22 1.02 2jz8A19 ASN 70 H -0.42 0.03 0.24 -0.55 8.53 7.84 2jz8A19 ASN 70 HA -0.18 0.22 0.81 -0.75 4.76 4.86 2jz8A19 ASN 70 HB2 -0.19 0.06 0.19 -0.04 2.88 2.90 2jz8A19 ASN 70 HB3 -0.21 0.05 0.22 -0.04 2.79 2.81 2jz8A19 ASN 70 HD21 -0.27 0.12 0.07 -0.04 7.03 6.91 2jz8A19 ASN 70 HD22 -0.71 -0.06 -0.03 -0.04 7.74 6.89 2jz8A19 PRO 71 HA -0.11 0.02 0.38 -0.51 4.44 4.22 2jz8A19 PRO 71 HB2 -0.08 0.03 0.18 -0.04 2.28 2.37 2jz8A19 PRO 71 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 2jz8A19 PRO 71 HG2 -0.08 0.04 0.12 -0.04 2.03 2.07 2jz8A19 PRO 71 HG3 -0.09 0.07 0.09 -0.04 2.03 2.06 2jz8A19 PRO 71 HD2 -0.12 0.10 0.22 -0.04 3.68 3.83 2jz8A19 PRO 71 HD3 -0.13 0.17 0.29 -0.04 3.65 3.93 2jz8A19 THR 72 H -0.11 0.14 0.22 -0.55 8.28 7.97 2jz8A19 THR 72 HA -0.06 0.08 0.44 -0.75 4.39 4.10 2jz8A19 THR 72 HB -0.29 -0.11 -0.11 -0.04 4.32 3.77 2jz8A19 THR 72 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 2jz8A19 GLY 73 H -0.14 0.16 0.25 -0.55 8.43 8.15 2jz8A19 GLY 73 HA2 -0.06 0.05 0.35 -0.51 4.01 3.84 2jz8A19 GLY 73 HA3 -0.02 0.25 0.95 -0.51 4.01 4.67 2jz8A19 CYS 74 H -0.15 0.06 0.22 -0.55 8.50 8.08 2jz8A19 CYS 74 HA 0.07 0.14 0.73 -0.75 4.58 4.76 2jz8A19 CYS 74 HB2 -0.21 -0.03 0.23 -0.04 2.97 2.91 2jz8A19 CYS 74 HB3 0.08 0.19 0.19 -0.04 2.97 3.38 2jz8A19 LEU 75 H 0.16 0.31 0.22 -0.55 8.37 8.51 2jz8A19 LEU 75 HA 0.51 0.03 0.47 -0.75 4.35 4.62 2jz8A19 LEU 75 HB2 0.15 0.06 -0.02 -0.04 1.64 1.79 2jz8A19 LEU 75 HB3 0.23 0.15 0.02 -0.04 1.64 2.00 2jz8A19 LEU 75 HG 0.07 -0.01 -0.11 -0.04 1.64 1.55 2jz8A19 LEU 75 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 2jz8A19 LEU 75 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.74 2jz8A19 TYR 76 H 0.20 0.66 0.34 -0.55 8.29 8.93 2jz8A19 TYR 76 HA 0.09 0.11 0.91 -0.75 4.56 4.92 2jz8A19 TYR 76 HB2 0.17 -0.05 -0.26 -0.04 3.06 2.88 2jz8A19 TYR 76 HB3 0.31 0.12 0.09 -0.04 2.98 3.46 2jz8A19 TYR 76 HD2 0.20 -0.01 -0.06 -0.04 7.15 7.24 2jz8A19 TYR 76 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 2jz8A19 ASN 77 H -0.11 0.26 -0.07 -0.55 8.53 8.07 2jz8A19 ASN 77 HA 0.01 0.23 0.78 -0.75 4.76 5.02 2jz8A19 ASN 77 HB2 -0.02 -0.05 -0.00 -0.04 2.88 2.77 2jz8A19 ASN 77 HB3 -0.02 0.05 -0.07 -0.04 2.79 2.70 2jz8A19 ASN 77 HD21 0.01 -0.10 -0.31 -0.04 7.03 6.58 2jz8A19 ASN 77 HD22 -0.07 0.02 -0.12 -0.04 7.74 7.52 2jz8A19 PRO 78 HA -0.13 0.04 0.61 -0.51 4.44 4.45 2jz8A19 PRO 78 HB2 -0.07 -0.11 0.07 -0.04 2.28 2.12 2jz8A19 PRO 78 HB3 -0.12 0.04 0.12 -0.04 2.02 2.02 2jz8A19 PRO 78 HG2 -0.01 0.05 0.15 -0.04 2.03 2.18 2jz8A19 PRO 78 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2jz8A19 PRO 78 HD2 0.04 0.16 0.20 -0.04 3.68 4.05 2jz8A19 PRO 78 HD3 -0.10 0.15 -0.02 -0.04 3.65 3.65 2jz8A19 LYS 79 H -0.06 0.18 0.18 -0.55 8.42 8.16 2jz8A19 LYS 79 HA -0.02 0.25 0.80 -0.75 4.32 4.59 2jz8A19 LYS 79 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 2jz8A19 LYS 79 HB3 -0.01 0.02 0.17 -0.04 1.79 1.94 2jz8A19 LYS 79 HG2 -0.01 0.04 -0.13 -0.04 1.46 1.32 2jz8A19 LYS 79 HG3 -0.03 0.12 -0.17 -0.04 1.46 1.34 2jz8A19 LYS 79 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 2jz8A19 LYS 79 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2jz8A19 LYS 79 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 2jz8A19 LYS 79 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2jz8A19 LEU 80 H -0.06 -0.02 -0.26 -0.55 8.37 7.47 2jz8A19 LEU 80 HA -0.02 0.18 0.54 -0.75 4.35 4.29 2jz8A19 LEU 80 HB2 -0.14 -0.15 0.14 -0.04 1.64 1.44 2jz8A19 LEU 80 HB3 -0.12 0.06 -0.04 -0.04 1.64 1.50 2jz8A19 LEU 80 HG -0.06 -0.12 0.04 -0.04 1.64 1.46 2jz8A19 LEU 80 HD13 -0.07 0.01 0.01 -0.04 0.93 0.84 2jz8A19 LEU 80 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 2jz8A19 GLU 81 H -0.12 -0.02 0.01 -0.55 8.60 7.92 2jz8A19 GLU 81 HA -0.07 -0.09 0.38 -0.75 4.29 3.76 2jz8A19 GLU 81 HB2 -0.00 0.18 -0.27 -0.04 2.09 1.96 2jz8A19 GLU 81 HB3 0.02 0.10 -0.01 -0.04 1.99 2.06 2jz8A19 GLU 81 HG2 -0.05 0.05 -0.04 -0.04 2.34 2.26 2jz8A19 GLU 81 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 2jz8A19 HIS 82 H -0.11 0.03 0.10 -0.55 8.41 7.87 2jz8A19 HIS 82 HA -0.07 0.18 0.54 -0.75 4.63 4.52 2jz8A19 HIS 82 HB2 -0.12 -0.06 0.13 -0.04 3.26 3.17 2jz8A19 HIS 82 HB3 -0.26 0.03 0.00 -0.04 3.20 2.92 2jz8A19 HIS 82 HD2 -0.04 0.10 -0.15 -0.04 6.97 6.84 2jz8A19 HIS 82 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2jz8A19 HIS 83 H 0.11 -0.01 0.02 -0.55 8.41 7.99 2jz8A19 HIS 83 HA 0.13 0.21 0.82 -0.75 4.63 5.04 2jz8A19 HIS 83 HB2 0.03 -0.03 -0.00 -0.04 3.26 3.22 2jz8A19 HIS 83 HB3 0.01 0.05 -0.07 -0.04 3.20 3.14 2jz8A19 HIS 83 HD2 0.05 -0.03 -0.02 -0.04 6.97 6.93 2jz8A19 HIS 83 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 2jz8A19 HIS 84 H 0.37 0.14 0.06 -0.55 8.41 8.43 2jz8A19 HIS 84 HA 0.12 0.15 0.54 -0.75 4.63 4.69 2jz8A19 HIS 84 HB2 0.16 -0.00 0.02 -0.04 3.26 3.41 2jz8A19 HIS 84 HB3 0.11 0.06 0.07 -0.04 3.20 3.39 2jz8A19 HIS 84 HD2 0.13 0.01 0.11 -0.04 6.97 7.17 2jz8A19 HIS 84 HE1 0.04 -0.00 0.03 -0.04 7.75 7.77 2jz8A19 HIS 85 H 0.10 0.39 0.15 -0.55 8.41 8.51 2jz8A19 HIS 85 HA -0.01 0.10 0.87 -0.75 4.63 4.83 2jz8A19 HIS 85 HB2 -0.03 -0.03 -0.16 -0.04 3.26 3.00 2jz8A19 HIS 85 HB3 -0.03 0.02 0.10 -0.04 3.20 3.25 2jz8A19 HIS 85 HD2 -0.03 0.01 -0.15 -0.04 6.97 6.75 2jz8A19 HIS 85 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 2jz8A19 HIS 86 H -0.08 0.09 -0.05 -0.55 8.41 7.82 2jz8A19 HIS 86 HA 0.03 0.28 0.92 -0.75 4.63 5.10 2jz8A19 HIS 86 HB2 -0.06 -0.12 0.12 -0.04 3.26 3.16 2jz8A19 HIS 86 HB3 0.04 0.06 0.04 -0.04 3.20 3.29 2jz8A19 HIS 86 HD2 0.08 -0.06 -0.34 -0.04 6.97 6.61 2jz8A19 HIS 86 HE1 0.04 0.02 -0.04 -0.04 7.75 7.73 2jz8A19 HIS 87 H -0.02 0.07 0.04 -0.55 8.41 7.95 2jz8A19 HIS 87 HA -0.12 0.09 0.13 -0.75 4.63 3.98 2jz8A19 HIS 87 HB2 -0.02 0.02 0.07 -0.04 3.26 3.29 2jz8A19 HIS 87 HB3 -0.04 0.32 0.15 -0.04 3.20 3.59 2jz8A19 HIS 87 HD2 0.06 -0.03 -0.31 -0.04 6.97 6.65 2jz8A19 HIS 87 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69