============================================================================= 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 -5.690 -12.977 7.272 -99.200 -91.000 HIS 8 0.900 -7.222 -4.228 -3.669 -99.200 -91.000 PHE 9 1.000 -5.221 1.490 2.314 -99.200 -91.000 TYR 15 0.840 3.626 13.972 1.680 -99.200 -91.000 PHE 25 1.000 0.694 -0.176 0.012 -99.200 -91.000 PHE 34 1.000 9.015 -0.074 -13.252 -99.200 -91.000 HIS 36 0.900 0.914 -7.828 -16.985 -99.200 -91.000 HIS 38 0.900 5.473 0.841 -8.746 -99.200 -91.000 PHE 40 1.000 3.851 -8.965 -5.642 -99.200 -91.000 TYR 53 0.840 12.394 1.966 -10.562 -99.200 -91.000 TYR 58 0.840 4.841 2.893 0.517 -99.200 -91.000 TYR 60 0.840 3.524 -1.947 11.060 -99.200 -91.000 TYR 66 0.840 -2.639 -3.090 12.606 -99.200 -91.000 TYR 76 0.840 -8.035 1.980 -7.336 -99.200 -91.000 HIS 82 0.900 -16.714 0.745 -18.954 -99.200 -91.000 HIS 83 0.900 -11.312 -5.332 -16.737 -99.200 -91.000 HIS 84 0.900 -17.817 -8.804 -23.122 -99.200 -91.000 HIS 85 0.900 -21.660 -8.460 -16.067 -99.200 -91.000 HIS 86 0.900 -17.564 -4.092 -12.426 -99.200 -91.000 HIS 87 0.900 -14.318 -9.423 -12.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A8 MET 1 HA -0.04 -0.03 0.13 -0.75 4.52 3.82 2jz8A8 MET 1 HB2 -0.04 -0.09 0.05 -0.04 2.15 2.04 2jz8A8 MET 1 HB3 -0.02 0.00 0.03 -0.04 2.03 2.00 2jz8A8 MET 1 HG2 -0.03 -0.01 -0.08 -0.04 2.63 2.47 2jz8A8 MET 1 HG3 -0.05 0.01 -0.47 -0.04 2.56 2.02 2jz8A8 MET 1 HE3 -0.00 0.02 -0.04 -0.04 2.10 2.04 2jz8A8 ALA 2 H -0.08 0.09 0.03 -0.55 8.40 7.88 2jz8A8 ALA 2 HA -0.18 0.10 0.55 -0.75 4.34 4.06 2jz8A8 ALA 2 HB3 -0.26 -0.00 0.11 -0.04 1.41 1.22 2jz8A8 ASP 3 H -0.14 0.39 0.26 -0.55 8.40 8.35 2jz8A8 ASP 3 HA -0.09 0.05 0.66 -0.75 4.63 4.49 2jz8A8 ASP 3 HB2 -0.05 0.06 0.02 -0.04 2.71 2.70 2jz8A8 ASP 3 HB3 -0.06 -0.01 0.13 -0.04 2.70 2.72 2jz8A8 TYR 4 H 0.06 0.14 0.14 -0.55 8.29 8.08 2jz8A8 TYR 4 HA -0.00 0.11 0.59 -0.75 4.56 4.50 2jz8A8 TYR 4 HB2 -0.00 -0.02 0.15 -0.04 3.06 3.15 2jz8A8 TYR 4 HB3 -0.00 -0.01 -0.04 -0.04 2.98 2.89 2jz8A8 TYR 4 HD2 -0.01 0.00 0.01 -0.04 7.15 7.12 2jz8A8 TYR 4 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 2jz8A8 ASN 5 H 0.10 0.32 0.21 -0.55 8.53 8.61 2jz8A8 ASN 5 HA 0.06 0.08 0.51 -0.75 4.76 4.65 2jz8A8 ASN 5 HB2 0.05 0.05 -0.22 -0.04 2.88 2.72 2jz8A8 ASN 5 HB3 0.06 0.01 -0.08 -0.04 2.79 2.73 2jz8A8 ASN 5 HD21 0.04 0.05 0.05 -0.04 7.03 7.13 2jz8A8 ASN 5 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 2jz8A8 ILE 6 H -0.03 0.11 0.07 -0.55 8.25 7.85 2jz8A8 ILE 6 HA 0.01 0.11 0.52 -0.75 4.18 4.06 2jz8A8 ILE 6 HB -0.21 -0.03 0.10 -0.04 1.89 1.72 2jz8A8 ILE 6 HG12 -0.01 0.06 -0.02 -0.04 1.49 1.48 2jz8A8 ILE 6 HG13 -0.02 -0.07 0.01 -0.04 1.21 1.09 2jz8A8 ILE 6 HG23 -0.12 0.03 -0.02 -0.04 0.93 0.77 2jz8A8 ILE 6 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 2jz8A8 PRO 7 HA -0.07 0.02 0.37 -0.51 4.44 4.25 2jz8A8 PRO 7 HB2 -0.35 -0.04 0.05 -0.04 2.28 1.89 2jz8A8 PRO 7 HB3 -0.30 0.04 0.07 -0.04 2.02 1.79 2jz8A8 PRO 7 HG2 0.18 0.01 0.10 -0.04 2.03 2.28 2jz8A8 PRO 7 HG3 0.06 0.08 0.14 -0.04 2.03 2.26 2jz8A8 PRO 7 HD2 0.10 0.04 0.25 -0.04 3.68 4.03 2jz8A8 PRO 7 HD3 0.06 0.29 0.38 -0.04 3.65 4.34 2jz8A8 HIS 8 H -0.03 0.13 0.15 -0.55 8.41 8.12 2jz8A8 HIS 8 HA -0.17 0.16 0.56 -0.75 4.63 4.42 2jz8A8 HIS 8 HB2 -0.05 -0.01 0.24 -0.04 3.26 3.40 2jz8A8 HIS 8 HB3 -0.08 -0.01 0.06 -0.04 3.20 3.13 2jz8A8 HIS 8 HD2 -0.11 -0.08 0.04 -0.04 6.97 6.77 2jz8A8 HIS 8 HE1 -0.09 -0.02 -0.02 -0.04 7.75 7.57 2jz8A8 PHE 9 H 0.09 0.36 0.30 -0.55 8.34 8.53 2jz8A8 PHE 9 HA 0.22 -0.07 0.99 -0.75 4.62 5.01 2jz8A8 PHE 9 HB2 0.38 0.10 0.06 -0.04 3.15 3.64 2jz8A8 PHE 9 HB3 0.18 -0.12 0.17 -0.04 3.06 3.25 2jz8A8 PHE 9 HD2 0.22 -0.07 0.07 -0.04 7.28 7.47 2jz8A8 PHE 9 HE2 0.11 0.04 -0.02 -0.04 7.38 7.47 2jz8A8 PHE 9 HZ 0.10 0.08 -0.03 -0.04 7.32 7.43 2jz8A8 GLN 10 H 0.37 0.05 -0.37 -0.55 8.47 7.97 2jz8A8 GLN 10 HA 0.23 0.19 0.84 -0.75 4.36 4.86 2jz8A8 GLN 10 HB2 0.23 0.06 -0.06 -0.04 2.15 2.35 2jz8A8 GLN 10 HB3 0.46 -0.05 -0.19 -0.04 2.02 2.20 2jz8A8 GLN 10 HG2 0.23 0.06 -0.98 -0.04 2.40 1.66 2jz8A8 GLN 10 HG3 0.16 -0.08 -0.54 -0.04 2.39 1.89 2jz8A8 GLN 10 HE21 0.08 0.02 -0.11 -0.04 6.97 6.92 2jz8A8 GLN 10 HE22 0.05 -0.06 -0.02 -0.04 7.69 7.61 2jz8A8 ASN 11 H 0.16 0.22 0.06 -0.55 8.53 8.41 2jz8A8 ASN 11 HA 0.14 0.07 0.93 -0.75 4.76 5.15 2jz8A8 ASN 11 HB2 0.10 0.08 0.09 -0.04 2.88 3.11 2jz8A8 ASN 11 HB3 0.11 -0.04 -0.01 -0.04 2.79 2.80 2jz8A8 ASN 11 HD21 0.23 -0.03 -0.04 -0.04 7.03 7.15 2jz8A8 ASN 11 HD22 0.08 0.09 0.00 -0.04 7.74 7.87 2jz8A8 ASP 12 H 0.08 0.07 0.14 -0.55 8.40 8.15 2jz8A8 ASP 12 HA 0.07 0.14 0.17 -0.75 4.63 4.25 2jz8A8 ASP 12 HB2 0.03 0.10 0.00 -0.04 2.71 2.79 2jz8A8 ASP 12 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 2jz8A8 LEU 13 H 0.07 -0.04 0.11 -0.55 8.37 7.97 2jz8A8 LEU 13 HA 0.05 0.28 0.64 -0.75 4.35 4.56 2jz8A8 LEU 13 HB2 0.05 0.04 0.07 -0.04 1.64 1.76 2jz8A8 LEU 13 HB3 0.04 0.05 0.05 -0.04 1.64 1.75 2jz8A8 LEU 13 HG 0.08 -0.12 0.02 -0.04 1.64 1.58 2jz8A8 LEU 13 HD13 0.12 -0.01 -0.37 -0.04 0.93 0.63 2jz8A8 LEU 13 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 2jz8A8 GLY 14 H 0.09 -0.26 -0.02 -0.55 8.43 7.69 2jz8A8 GLY 14 HA2 0.07 -0.03 0.27 -0.51 4.01 3.82 2jz8A8 GLY 14 HA3 0.05 0.31 0.88 -0.51 4.01 4.74 2jz8A8 TYR 15 H 0.15 -0.14 0.14 -0.55 8.29 7.90 2jz8A8 TYR 15 HA -0.02 0.07 0.43 -0.75 4.56 4.29 2jz8A8 TYR 15 HB2 -0.02 -0.03 0.15 -0.04 3.06 3.13 2jz8A8 TYR 15 HB3 -0.05 -0.00 -0.02 -0.04 2.98 2.88 2jz8A8 TYR 15 HD2 -0.04 0.07 -0.10 -0.04 7.15 7.05 2jz8A8 TYR 15 HE2 -0.03 0.05 0.06 -0.04 6.85 6.89 2jz8A8 LYS 16 H -0.74 0.07 0.17 -0.55 8.42 7.36 2jz8A8 LYS 16 HA -0.17 0.38 0.06 -0.75 4.32 3.84 2jz8A8 LYS 16 HB2 -0.29 0.04 0.15 -0.04 1.87 1.73 2jz8A8 LYS 16 HB3 -0.36 -0.04 0.06 -0.04 1.79 1.41 2jz8A8 LYS 16 HG2 -0.14 -0.07 -0.09 -0.04 1.46 1.11 2jz8A8 LYS 16 HG3 -0.12 0.07 0.03 -0.04 1.46 1.40 2jz8A8 LYS 16 HD2 -0.13 0.02 0.02 -0.04 1.69 1.57 2jz8A8 LYS 16 HD3 -0.13 -0.02 -0.02 -0.04 1.68 1.48 2jz8A8 LYS 16 HE2 -0.07 0.03 0.01 -0.04 2.99 2.93 2jz8A8 LYS 16 HE3 -0.06 -0.00 0.00 -0.04 2.99 2.88 2jz8A8 ILE 17 H -0.44 0.11 -0.15 -0.55 8.25 7.21 2jz8A8 ILE 17 HA -0.11 0.05 0.90 -0.75 4.18 4.27 2jz8A8 ILE 17 HB -0.01 -0.02 0.11 -0.04 1.89 1.92 2jz8A8 ILE 17 HG12 -0.08 0.04 -0.11 -0.04 1.49 1.29 2jz8A8 ILE 17 HG13 -0.15 -0.13 -0.37 -0.04 1.21 0.52 2jz8A8 ILE 17 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.74 2jz8A8 ILE 17 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.74 2jz8A8 ILE 18 H -0.17 0.24 -0.38 -0.55 8.25 7.39 2jz8A8 ILE 18 HA 0.04 0.13 0.99 -0.75 4.18 4.59 2jz8A8 ILE 18 HB -0.22 0.06 -0.09 -0.04 1.89 1.59 2jz8A8 ILE 18 HG12 0.12 0.08 -0.14 -0.04 1.49 1.51 2jz8A8 ILE 18 HG13 0.07 0.11 -0.38 -0.04 1.21 0.97 2jz8A8 ILE 18 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.63 2jz8A8 ILE 18 HD13 0.05 -0.06 0.03 -0.04 0.88 0.87 2jz8A8 GLU 19 H -0.01 0.13 0.11 -0.55 8.60 8.28 2jz8A8 GLU 19 HA 0.01 0.02 0.91 -0.75 4.29 4.48 2jz8A8 GLU 19 HB2 -0.03 -0.03 -0.00 -0.04 2.09 1.98 2jz8A8 GLU 19 HB3 -0.02 0.12 0.03 -0.04 1.99 2.08 2jz8A8 GLU 19 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.28 2jz8A8 GLU 19 HG3 -0.00 -0.04 -0.08 -0.04 2.34 2.18 2jz8A8 ILE 20 H 0.04 0.61 0.29 -0.55 8.25 8.64 2jz8A8 ILE 20 HA -0.09 0.10 0.99 -0.75 4.18 4.42 2jz8A8 ILE 20 HB -0.11 -0.16 0.06 -0.04 1.89 1.64 2jz8A8 ILE 20 HG12 0.08 -0.10 -0.05 -0.04 1.49 1.38 2jz8A8 ILE 20 HG13 0.05 0.23 -0.13 -0.04 1.21 1.33 2jz8A8 ILE 20 HG23 -0.21 -0.01 -0.26 -0.04 0.93 0.42 2jz8A8 ILE 20 HD13 -0.20 -0.02 -0.15 -0.04 0.88 0.47 2jz8A8 GLY 21 H -0.03 0.17 0.24 -0.55 8.43 8.26 2jz8A8 GLY 21 HA2 0.01 0.14 0.56 -0.51 4.01 4.21 2jz8A8 GLY 21 HA3 0.01 0.16 0.35 -0.51 4.01 4.02 2jz8A8 VAL 22 H 0.07 -0.03 -0.13 -0.55 8.24 7.59 2jz8A8 VAL 22 HA 0.12 0.14 0.78 -0.75 4.13 4.42 2jz8A8 VAL 22 HB 0.13 0.03 -0.04 -0.04 2.12 2.20 2jz8A8 VAL 22 HG13 0.28 0.01 0.00 -0.04 0.97 1.22 2jz8A8 VAL 22 HG23 0.16 -0.01 -0.13 -0.04 0.95 0.92 2jz8A8 LYS 23 H -0.15 0.07 0.09 -0.55 8.42 7.87 2jz8A8 LYS 23 HA -0.58 0.23 0.60 -0.75 4.32 3.82 2jz8A8 LYS 23 HB2 -0.77 0.04 0.02 -0.04 1.87 1.12 2jz8A8 LYS 23 HB3 -0.21 -0.11 0.12 -0.04 1.79 1.54 2jz8A8 LYS 23 HG2 -0.14 -0.04 -0.24 -0.04 1.46 1.01 2jz8A8 LYS 23 HG3 -0.35 0.06 -0.02 -0.04 1.46 1.11 2jz8A8 LYS 23 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.56 2jz8A8 LYS 23 HD3 -0.07 -0.06 -0.05 -0.04 1.68 1.46 2jz8A8 LYS 23 HE2 0.09 0.03 -0.05 -0.04 2.99 3.02 2jz8A8 LYS 23 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.95 2jz8A8 GLU 24 H -0.06 0.04 0.09 -0.55 8.60 8.13 2jz8A8 GLU 24 HA 0.01 0.19 0.88 -0.75 4.29 4.61 2jz8A8 GLU 24 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.14 2jz8A8 GLU 24 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 2jz8A8 GLU 24 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 2jz8A8 GLU 24 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 2jz8A8 PHE 25 H 0.07 0.67 0.27 -0.55 8.34 8.80 2jz8A8 PHE 25 HA -0.07 0.18 0.86 -0.75 4.62 4.83 2jz8A8 PHE 25 HB2 -0.13 0.04 -0.36 -0.04 3.15 2.66 2jz8A8 PHE 25 HB3 -0.31 0.03 -0.07 -0.04 3.06 2.66 2jz8A8 PHE 25 HD2 -0.32 0.00 -0.13 -0.04 7.28 6.79 2jz8A8 PHE 25 HE2 0.14 -0.02 -0.09 -0.04 7.38 7.38 2jz8A8 PHE 25 HZ 0.16 -0.04 -0.10 -0.04 7.32 7.29 2jz8A8 MET 26 H -1.35 0.30 0.11 -0.55 8.47 6.98 2jz8A8 MET 26 HA -0.35 0.08 0.64 -0.75 4.52 4.13 2jz8A8 MET 26 HB2 -0.30 -0.03 -0.13 -0.04 2.15 1.65 2jz8A8 MET 26 HB3 -0.46 0.01 -0.05 -0.04 2.03 1.49 2jz8A8 MET 26 HG2 -0.44 0.18 -0.39 -0.04 2.63 1.95 2jz8A8 MET 26 HG3 -0.55 0.03 -0.27 -0.04 2.56 1.73 2jz8A8 MET 26 HE3 -0.78 0.01 -0.05 -0.04 2.10 1.24 2jz8A8 CYS 27 H -0.19 0.26 0.06 -0.55 8.50 8.08 2jz8A8 CYS 27 HA -0.15 0.09 0.67 -0.75 4.58 4.43 2jz8A8 CYS 27 HB2 0.19 -0.07 0.10 -0.04 2.97 3.15 2jz8A8 CYS 27 HB3 0.03 0.06 0.03 -0.04 2.97 3.06 2jz8A8 VAL 28 H -0.15 0.22 0.20 -0.55 8.24 7.96 2jz8A8 VAL 28 HA -0.23 0.06 0.32 -0.75 4.13 3.53 2jz8A8 VAL 28 HB -0.22 -0.06 0.08 -0.04 2.12 1.89 2jz8A8 VAL 28 HG13 -0.33 0.00 -0.12 -0.04 0.97 0.48 2jz8A8 VAL 28 HG23 -0.25 0.04 0.08 -0.04 0.95 0.77 2jz8A8 GLY 29 H -0.08 0.13 -0.13 -0.55 8.43 7.80 2jz8A8 GLY 29 HA2 -0.01 -0.02 0.02 -0.51 4.01 3.49 2jz8A8 GLY 29 HA3 -0.04 0.18 0.56 -0.51 4.01 4.20 2jz8A8 ALA 30 H -0.03 0.44 0.12 -0.55 8.40 8.39 2jz8A8 ALA 30 HA -0.03 0.07 0.34 -0.75 4.34 3.98 2jz8A8 ALA 30 HB3 -0.09 0.03 -0.17 -0.04 1.41 1.14 2jz8A8 THR 31 H -0.02 0.15 0.09 -0.55 8.28 7.94 2jz8A8 THR 31 HA -0.02 0.13 0.60 -0.75 4.39 4.35 2jz8A8 THR 31 HB -0.02 -0.00 0.06 -0.04 4.32 4.31 2jz8A8 THR 31 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 2jz8A8 GLN 32 H -0.05 0.01 -0.17 -0.55 8.47 7.70 2jz8A8 GLN 32 HA -0.09 0.26 0.72 -0.75 4.36 4.50 2jz8A8 GLN 32 HB2 -0.08 -0.06 0.14 -0.04 2.15 2.10 2jz8A8 GLN 32 HB3 -0.13 0.04 0.08 -0.04 2.02 1.98 2jz8A8 GLN 32 HG2 -0.06 0.10 -0.01 -0.04 2.40 2.38 2jz8A8 GLN 32 HG3 -0.05 -0.10 -0.36 -0.04 2.39 1.83 2jz8A8 GLN 32 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.82 2jz8A8 GLN 32 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.59 2jz8A8 PRO 33 HA -0.06 0.09 0.48 -0.51 4.44 4.45 2jz8A8 PRO 33 HB2 0.09 0.41 -0.11 -0.04 2.28 2.63 2jz8A8 PRO 33 HB3 0.01 -0.18 -0.22 -0.04 2.02 1.58 2jz8A8 PRO 33 HG2 -0.02 0.16 -0.26 -0.04 2.03 1.87 2jz8A8 PRO 33 HG3 -0.02 0.07 -0.04 -0.04 2.03 2.00 2jz8A8 PRO 33 HD2 -0.10 0.08 -0.11 -0.04 3.68 3.52 2jz8A8 PRO 33 HD3 -0.06 0.23 -0.59 -0.04 3.65 3.19 2jz8A8 PHE 34 H 0.27 0.45 0.12 -0.55 8.34 8.62 2jz8A8 PHE 34 HA -0.05 0.14 0.84 -0.75 4.62 4.80 2jz8A8 PHE 34 HB2 -0.04 -0.02 0.09 -0.04 3.15 3.14 2jz8A8 PHE 34 HB3 -0.06 -0.02 -0.04 -0.04 3.06 2.89 2jz8A8 PHE 34 HD2 -0.02 -0.02 -0.01 -0.04 7.28 7.19 2jz8A8 PHE 34 HE2 -0.17 0.02 -0.02 -0.04 7.38 7.18 2jz8A8 PHE 34 HZ -0.85 -0.01 -0.03 -0.04 7.32 6.40 2jz8A8 ASP 35 H 0.00 0.17 0.04 -0.55 8.40 8.07 2jz8A8 ASP 35 HA -0.06 -0.00 0.37 -0.75 4.63 4.18 2jz8A8 ASP 35 HB2 0.09 -0.06 -0.10 -0.04 2.71 2.59 2jz8A8 ASP 35 HB3 0.12 0.17 0.32 -0.04 2.70 3.26 2jz8A8 HIS 36 H 0.11 0.52 0.17 -0.55 8.41 8.67 2jz8A8 HIS 36 HA 0.01 0.11 0.59 -0.75 4.63 4.58 2jz8A8 HIS 36 HB2 0.02 -0.02 0.05 -0.04 3.26 3.27 2jz8A8 HIS 36 HB3 0.01 -0.03 -0.01 -0.04 3.20 3.13 2jz8A8 HIS 36 HD2 0.01 -0.02 0.04 -0.04 6.97 6.95 2jz8A8 HIS 36 HE1 0.02 -0.06 -0.04 -0.04 7.75 7.62 2jz8A8 PRO 37 HA 0.02 0.16 0.86 -0.51 4.44 4.97 2jz8A8 PRO 37 HB2 -0.11 -0.06 0.26 -0.04 2.28 2.33 2jz8A8 PRO 37 HB3 -0.05 0.08 0.18 -0.04 2.02 2.18 2jz8A8 PRO 37 HG2 -0.08 0.14 0.09 -0.04 2.03 2.14 2jz8A8 PRO 37 HG3 -0.02 -0.03 0.08 -0.04 2.03 2.02 2jz8A8 PRO 37 HD2 0.10 0.19 0.18 -0.04 3.68 4.11 2jz8A8 PRO 37 HD3 0.17 0.04 0.20 -0.04 3.65 4.03 2jz8A8 HIS 38 H 0.00 0.37 0.01 -0.55 8.41 8.25 2jz8A8 HIS 38 HA 0.10 0.15 0.90 -0.75 4.63 5.03 2jz8A8 HIS 38 HB2 0.00 0.00 -0.08 -0.04 3.26 3.15 2jz8A8 HIS 38 HB3 -0.03 0.01 0.11 -0.04 3.20 3.25 2jz8A8 HIS 38 HD2 0.32 -0.03 0.09 -0.04 6.97 7.30 2jz8A8 HIS 38 HE1 0.23 0.11 -0.16 -0.04 7.75 7.88 2jz8A8 ILE 39 H -0.35 0.07 0.13 -0.55 8.25 7.54 2jz8A8 ILE 39 HA -0.04 0.16 0.57 -0.75 4.18 4.12 2jz8A8 ILE 39 HB -0.26 -0.04 0.10 -0.04 1.89 1.64 2jz8A8 ILE 39 HG12 -0.06 0.00 0.03 -0.04 1.49 1.42 2jz8A8 ILE 39 HG13 0.06 -0.03 0.11 -0.04 1.21 1.31 2jz8A8 ILE 39 HG23 -0.03 0.04 -0.22 -0.04 0.93 0.68 2jz8A8 ILE 39 HD13 -0.07 0.02 -0.07 -0.04 0.88 0.73 2jz8A8 PHE 40 H 0.31 0.13 0.17 -0.55 8.34 8.40 2jz8A8 PHE 40 HA -0.09 0.08 0.66 -0.75 4.62 4.51 2jz8A8 PHE 40 HB2 -0.04 -0.03 0.17 -0.04 3.15 3.20 2jz8A8 PHE 40 HB3 -0.06 0.02 -0.04 -0.04 3.06 2.94 2jz8A8 PHE 40 HD2 -0.06 -0.03 0.04 -0.04 7.28 7.19 2jz8A8 PHE 40 HE2 -0.04 0.01 -0.00 -0.04 7.38 7.30 2jz8A8 PHE 40 HZ -0.04 0.01 -0.01 -0.04 7.32 7.25 2jz8A8 ILE 41 H -0.02 0.53 0.36 -0.55 8.25 8.57 2jz8A8 ILE 41 HA 0.05 0.12 0.73 -0.75 4.18 4.33 2jz8A8 ILE 41 HB 0.01 0.01 0.11 -0.04 1.89 1.98 2jz8A8 ILE 41 HG12 0.07 -0.01 -0.18 -0.04 1.49 1.34 2jz8A8 ILE 41 HG13 -0.01 0.09 -0.06 -0.04 1.21 1.20 2jz8A8 ILE 41 HG23 0.08 0.01 -0.21 -0.04 0.93 0.76 2jz8A8 ILE 41 HD13 0.12 -0.03 -0.16 -0.04 0.88 0.77 2jz8A8 ASP 42 H 0.05 0.31 0.05 -0.55 8.40 8.26 2jz8A8 ASP 42 HA 0.02 0.09 0.87 -0.75 4.63 4.86 2jz8A8 ASP 42 HB2 0.02 0.03 -0.00 -0.04 2.71 2.71 2jz8A8 ASP 42 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 2jz8A8 MET 43 H 0.01 0.21 -0.04 -0.55 8.47 8.10 2jz8A8 MET 43 HA 0.02 0.08 0.75 -0.75 4.52 4.63 2jz8A8 MET 43 HB2 0.05 0.52 0.18 -0.04 2.15 2.85 2jz8A8 MET 43 HB3 0.05 -0.03 -0.16 -0.04 2.03 1.85 2jz8A8 MET 43 HG2 0.03 0.05 -0.04 -0.04 2.63 2.63 2jz8A8 MET 43 HG3 0.03 -0.04 0.02 -0.04 2.56 2.52 2jz8A8 MET 43 HE3 0.07 0.02 -0.02 -0.04 2.10 2.13 2jz8A8 GLY 44 H 0.01 0.12 -0.13 -0.55 8.43 7.88 2jz8A8 GLY 44 HA2 0.01 0.13 0.46 -0.51 4.01 4.09 2jz8A8 GLY 44 HA3 0.00 0.01 0.25 -0.51 4.01 3.76 2jz8A8 SER 45 H 0.01 -0.03 -0.29 -0.55 8.46 7.61 2jz8A8 SER 45 HA 0.02 0.13 0.53 -0.75 4.49 4.41 2jz8A8 SER 45 HB2 0.01 0.04 0.03 -0.04 3.95 4.00 2jz8A8 SER 45 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 2jz8A8 THR 46 H 0.03 0.05 0.03 -0.55 8.28 7.83 2jz8A8 THR 46 HA 0.03 0.16 0.82 -0.75 4.39 4.65 2jz8A8 THR 46 HB 0.03 0.06 0.12 -0.04 4.32 4.49 2jz8A8 THR 46 HG23 0.03 -0.05 0.04 -0.04 1.22 1.19 2jz8A8 ASP 47 H 0.06 0.16 0.13 -0.55 8.40 8.20 2jz8A8 ASP 47 HA 0.11 0.22 0.41 -0.75 4.63 4.62 2jz8A8 ASP 47 HB2 0.09 -0.04 0.16 -0.04 2.71 2.88 2jz8A8 ASP 47 HB3 0.27 0.09 0.28 -0.04 2.70 3.30 2jz8A8 GLU 48 H 0.06 0.02 -0.88 -0.55 8.60 7.25 2jz8A8 GLU 48 HA 0.08 0.33 0.98 -0.75 4.29 4.94 2jz8A8 GLU 48 HB2 0.03 -0.08 0.08 -0.04 2.09 2.09 2jz8A8 GLU 48 HB3 0.03 0.01 -0.03 -0.04 1.99 1.96 2jz8A8 GLU 48 HG2 0.04 0.01 -0.01 -0.04 2.34 2.33 2jz8A8 GLU 48 HG3 0.04 -0.06 -0.41 -0.04 2.34 1.88 2jz8A8 LYS 49 H 0.12 0.68 0.24 -0.55 8.42 8.91 2jz8A8 LYS 49 HA 0.06 0.10 0.86 -0.75 4.32 4.58 2jz8A8 LYS 49 HB2 0.07 0.07 -0.21 -0.04 1.87 1.75 2jz8A8 LYS 49 HB3 0.11 0.03 -0.09 -0.04 1.79 1.80 2jz8A8 LYS 49 HG2 0.09 0.12 -0.04 -0.04 1.46 1.60 2jz8A8 LYS 49 HG3 0.05 -0.06 0.14 -0.04 1.46 1.55 2jz8A8 LYS 49 HD2 0.04 -0.04 0.04 -0.04 1.69 1.68 2jz8A8 LYS 49 HD3 0.06 -0.03 -0.22 -0.04 1.68 1.45 2jz8A8 LYS 49 HE2 0.04 -0.01 0.05 -0.04 2.99 3.03 2jz8A8 LYS 49 HE3 0.03 -0.06 0.08 -0.04 2.99 2.99 2jz8A8 ILE 50 H 0.07 0.19 0.17 -0.55 8.25 8.13 2jz8A8 ILE 50 HA 0.12 0.13 0.90 -0.75 4.18 4.58 2jz8A8 ILE 50 HB -0.00 0.02 -0.07 -0.04 1.89 1.79 2jz8A8 ILE 50 HG12 0.01 0.10 -0.25 -0.04 1.49 1.32 2jz8A8 ILE 50 HG13 -0.07 -0.14 -0.13 -0.04 1.21 0.83 2jz8A8 ILE 50 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 2jz8A8 ILE 50 HD13 -0.04 0.02 0.01 -0.04 0.88 0.83 2jz8A8 CYS 51 H 0.17 0.17 -0.01 -0.55 8.50 8.28 2jz8A8 CYS 51 HA 0.15 0.24 0.82 -0.75 4.58 5.04 2jz8A8 CYS 51 HB2 0.57 0.07 -0.01 -0.04 2.97 3.56 2jz8A8 CYS 51 HB3 0.33 -0.04 0.04 -0.04 2.97 3.27 2jz8A8 PRO 52 HA -0.12 0.05 0.23 -0.51 4.44 4.08 2jz8A8 PRO 52 HB2 -0.46 -0.03 0.10 -0.04 2.28 1.85 2jz8A8 PRO 52 HB3 -0.36 0.06 0.06 -0.04 2.02 1.74 2jz8A8 PRO 52 HG2 -0.09 0.05 0.08 -0.04 2.03 2.03 2jz8A8 PRO 52 HG3 -0.08 0.06 0.08 -0.04 2.03 2.04 2jz8A8 PRO 52 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 2jz8A8 PRO 52 HD3 0.02 0.47 0.24 -0.04 3.65 4.34 2jz8A8 TYR 53 H 0.06 0.11 -0.21 -0.55 8.29 7.70 2jz8A8 TYR 53 HA 0.11 0.18 0.61 -0.75 4.56 4.70 2jz8A8 TYR 53 HB2 0.24 -0.04 0.13 -0.04 3.06 3.35 2jz8A8 TYR 53 HB3 0.36 0.07 0.13 -0.04 2.98 3.50 2jz8A8 TYR 53 HD2 -0.10 0.01 -0.00 -0.04 7.15 7.02 2jz8A8 TYR 53 HE2 -0.11 0.01 -0.02 -0.04 6.85 6.69 2jz8A8 CYS 54 H 0.10 0.33 -0.41 -0.55 8.50 7.98 2jz8A8 CYS 54 HA 0.14 0.10 0.46 -0.75 4.58 4.53 2jz8A8 CYS 54 HB2 0.20 0.03 -0.10 -0.04 2.97 3.06 2jz8A8 CYS 54 HB3 0.12 0.01 -0.21 -0.04 2.97 2.85 2jz8A8 SER 55 H 0.04 0.33 0.08 -0.55 8.46 8.36 2jz8A8 SER 55 HA -0.04 -0.12 0.39 -0.75 4.49 3.97 2jz8A8 SER 55 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.87 2jz8A8 SER 55 HB3 -0.02 0.27 0.47 -0.04 3.93 4.61 2jz8A8 THR 56 H -0.12 -0.05 -0.00 -0.55 8.28 7.56 2jz8A8 THR 56 HA -0.18 0.41 0.44 -0.75 4.39 4.31 2jz8A8 THR 56 HB -0.31 -0.15 -0.02 -0.04 4.32 3.80 2jz8A8 THR 56 HG23 -0.25 0.01 -0.04 -0.04 1.22 0.90 2jz8A8 LEU 57 H -0.17 0.79 0.32 -0.55 8.37 8.76 2jz8A8 LEU 57 HA -0.11 -0.07 0.30 -0.75 4.35 3.71 2jz8A8 LEU 57 HB2 -0.08 0.00 0.13 -0.04 1.64 1.66 2jz8A8 LEU 57 HB3 -0.08 -0.07 0.20 -0.04 1.64 1.65 2jz8A8 LEU 57 HG -0.02 0.06 -0.41 -0.04 1.64 1.23 2jz8A8 LEU 57 HD13 0.00 0.01 -0.30 -0.04 0.93 0.60 2jz8A8 LEU 57 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 2jz8A8 TYR 58 H 0.00 0.35 0.46 -0.55 8.29 8.55 2jz8A8 TYR 58 HA -0.02 0.50 0.76 -0.75 4.56 5.04 2jz8A8 TYR 58 HB2 0.03 0.06 0.25 -0.04 3.06 3.37 2jz8A8 TYR 58 HB3 -0.04 -0.01 0.03 -0.04 2.98 2.92 2jz8A8 TYR 58 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.99 2jz8A8 TYR 58 HE2 0.00 -0.12 -0.07 -0.04 6.85 6.62 2jz8A8 ARG 59 H 0.07 0.36 0.38 -0.55 8.46 8.72 2jz8A8 ARG 59 HA 0.08 0.16 1.00 -0.75 4.34 4.82 2jz8A8 ARG 59 HB2 0.01 0.02 -0.15 -0.04 1.90 1.74 2jz8A8 ARG 59 HB3 0.01 -0.08 0.11 -0.04 1.80 1.80 2jz8A8 ARG 59 HG2 -0.01 -0.04 -0.24 -0.04 1.67 1.34 2jz8A8 ARG 59 HG3 0.01 0.03 -0.09 -0.04 1.67 1.59 2jz8A8 ARG 59 HD2 -0.00 -0.00 -0.10 -0.04 3.22 3.08 2jz8A8 ARG 59 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 2jz8A8 TYR 60 H 0.15 0.62 0.31 -0.55 8.29 8.82 2jz8A8 TYR 60 HA -0.03 0.27 1.02 -0.75 4.56 5.07 2jz8A8 TYR 60 HB2 0.01 0.10 0.02 -0.04 3.06 3.15 2jz8A8 TYR 60 HB3 0.01 0.07 0.28 -0.04 2.98 3.30 2jz8A8 TYR 60 HD2 -0.03 0.09 -0.14 -0.04 7.15 7.03 2jz8A8 TYR 60 HE2 -0.12 0.09 -0.12 -0.04 6.85 6.67 2jz8A8 ASP 61 H -0.22 0.31 0.12 -0.55 8.40 8.06 2jz8A8 ASP 61 HA -0.26 0.25 0.91 -0.75 4.63 4.77 2jz8A8 ASP 61 HB2 -0.09 0.06 -0.12 -0.04 2.71 2.52 2jz8A8 ASP 61 HB3 -0.11 -0.02 0.03 -0.04 2.70 2.56 2jz8A8 PRO 62 HA -0.27 0.13 0.30 -0.51 4.44 4.09 2jz8A8 PRO 62 HB2 -0.09 0.00 -0.02 -0.04 2.28 2.13 2jz8A8 PRO 62 HB3 -0.09 0.04 0.10 -0.04 2.02 2.03 2jz8A8 PRO 62 HG2 -0.08 0.03 0.08 -0.04 2.03 2.01 2jz8A8 PRO 62 HG3 -0.14 0.07 0.08 -0.04 2.03 2.00 2jz8A8 PRO 62 HD2 -0.13 0.07 0.19 -0.04 3.68 3.77 2jz8A8 PRO 62 HD3 -0.23 0.23 0.21 -0.04 3.65 3.81 2jz8A8 SER 63 H -0.13 0.00 -0.59 -0.55 8.46 7.19 2jz8A8 SER 63 HA -0.07 0.09 0.47 -0.75 4.49 4.23 2jz8A8 SER 63 HB2 -0.07 0.01 -0.06 -0.04 3.95 3.79 2jz8A8 SER 63 HB3 -0.05 -0.00 0.04 -0.04 3.93 3.88 2jz8A8 LEU 64 H -0.16 0.49 -0.14 -0.55 8.37 8.01 2jz8A8 LEU 64 HA -0.08 -0.01 0.58 -0.75 4.35 4.09 2jz8A8 LEU 64 HB2 -0.16 0.13 0.11 -0.04 1.64 1.68 2jz8A8 LEU 64 HB3 -0.09 0.06 -0.17 -0.04 1.64 1.40 2jz8A8 LEU 64 HG -0.09 -0.13 -0.03 -0.04 1.64 1.36 2jz8A8 LEU 64 HD13 -0.05 -0.09 -0.02 -0.04 0.93 0.74 2jz8A8 LEU 64 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 2jz8A8 SER 65 H -0.05 0.06 0.13 -0.55 8.46 8.06 2jz8A8 SER 65 HA -0.07 0.21 0.69 -0.75 4.49 4.56 2jz8A8 SER 65 HB2 0.00 0.11 0.09 -0.04 3.95 4.10 2jz8A8 SER 65 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 2jz8A8 TYR 66 H 0.19 0.15 0.18 -0.55 8.29 8.26 2jz8A8 TYR 66 HA 0.10 0.18 0.46 -0.75 4.56 4.55 2jz8A8 TYR 66 HB2 0.08 -0.06 0.13 -0.04 3.06 3.17 2jz8A8 TYR 66 HB3 0.10 0.01 0.05 -0.04 2.98 3.11 2jz8A8 TYR 66 HD2 0.10 -0.05 0.07 -0.04 7.15 7.22 2jz8A8 TYR 66 HE2 0.11 -0.04 0.05 -0.04 6.85 6.92 2jz8A8 ASN 67 H 0.15 0.02 -0.13 -0.55 8.53 8.02 2jz8A8 ASN 67 HA 0.13 0.16 0.62 -0.75 4.76 4.92 2jz8A8 ASN 67 HB2 0.07 -0.03 0.02 -0.04 2.88 2.90 2jz8A8 ASN 67 HB3 0.07 0.02 0.14 -0.04 2.79 2.98 2jz8A8 ASN 67 HD21 0.07 -0.00 0.02 -0.04 7.03 7.07 2jz8A8 ASN 67 HD22 0.07 0.02 0.00 -0.04 7.74 7.79 2jz8A8 GLN 68 H 0.04 0.30 -0.85 -0.55 8.47 7.41 2jz8A8 GLN 68 HA -0.01 0.16 0.85 -0.75 4.36 4.60 2jz8A8 GLN 68 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.10 2jz8A8 GLN 68 HB3 -0.03 0.07 0.05 -0.04 2.02 2.07 2jz8A8 GLN 68 HG2 0.01 -0.06 -0.26 -0.04 2.40 2.04 2jz8A8 GLN 68 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.33 2jz8A8 GLN 68 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2jz8A8 GLN 68 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2jz8A8 THR 69 H -0.06 0.15 0.03 -0.55 8.28 7.86 2jz8A8 THR 69 HA -0.09 0.09 0.40 -0.75 4.39 4.04 2jz8A8 THR 69 HB -0.23 0.09 -0.15 -0.04 4.32 3.99 2jz8A8 THR 69 HG23 -0.17 0.04 -0.14 -0.04 1.22 0.91 2jz8A8 ASN 70 H -0.12 0.11 0.14 -0.55 8.53 8.12 2jz8A8 ASN 70 HA -0.07 0.17 0.76 -0.75 4.76 4.86 2jz8A8 ASN 70 HB2 -0.05 -0.11 0.21 -0.04 2.88 2.89 2jz8A8 ASN 70 HB3 -0.09 -0.06 0.09 -0.04 2.79 2.69 2jz8A8 ASN 70 HD21 -0.20 -0.04 -0.30 -0.04 7.03 6.45 2jz8A8 ASN 70 HD22 -0.45 -0.01 0.00 -0.04 7.74 7.24 2jz8A8 PRO 71 HA -0.08 -0.03 0.36 -0.51 4.44 4.18 2jz8A8 PRO 71 HB2 -0.15 0.03 0.10 -0.04 2.28 2.22 2jz8A8 PRO 71 HB3 -0.08 0.01 0.09 -0.04 2.02 2.00 2jz8A8 PRO 71 HG2 -0.07 0.03 0.11 -0.04 2.03 2.06 2jz8A8 PRO 71 HG3 -0.06 0.05 0.11 -0.04 2.03 2.09 2jz8A8 PRO 71 HD2 -0.10 0.09 0.23 -0.04 3.68 3.86 2jz8A8 PRO 71 HD3 -0.07 0.22 0.30 -0.04 3.65 4.06 2jz8A8 THR 72 H -0.08 0.07 0.18 -0.55 8.28 7.91 2jz8A8 THR 72 HA -0.06 0.00 0.43 -0.75 4.39 4.02 2jz8A8 THR 72 HB -0.07 -0.01 0.13 -0.04 4.32 4.33 2jz8A8 THR 72 HG23 -0.05 -0.01 0.02 -0.04 1.22 1.14 2jz8A8 GLY 73 H -0.05 0.23 0.16 -0.55 8.43 8.22 2jz8A8 GLY 73 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 2jz8A8 GLY 73 HA3 -0.06 0.04 0.40 -0.51 4.01 3.88 2jz8A8 CYS 74 H 0.03 -0.00 0.20 -0.55 8.50 8.18 2jz8A8 CYS 74 HA 0.14 0.36 0.42 -0.75 4.58 4.75 2jz8A8 CYS 74 HB2 -0.39 -0.14 0.21 -0.04 2.97 2.61 2jz8A8 CYS 74 HB3 -0.23 -0.00 -0.00 -0.04 2.97 2.70 2jz8A8 LEU 75 H 0.51 0.06 0.22 -0.55 8.37 8.61 2jz8A8 LEU 75 HA 0.46 0.07 0.44 -0.75 4.35 4.56 2jz8A8 LEU 75 HB2 0.12 0.02 -0.27 -0.04 1.64 1.47 2jz8A8 LEU 75 HB3 0.11 0.13 0.17 -0.04 1.64 2.01 2jz8A8 LEU 75 HG 0.16 -0.02 0.00 -0.04 1.64 1.75 2jz8A8 LEU 75 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 2jz8A8 LEU 75 HD23 0.10 0.01 -0.21 -0.04 0.89 0.75 2jz8A8 TYR 76 H 0.36 0.35 0.27 -0.55 8.29 8.72 2jz8A8 TYR 76 HA 0.11 0.07 0.54 -0.75 4.56 4.52 2jz8A8 TYR 76 HB2 0.13 -0.09 -0.51 -0.04 3.06 2.55 2jz8A8 TYR 76 HB3 0.10 0.17 -0.09 -0.04 2.98 3.11 2jz8A8 TYR 76 HD2 0.06 -0.02 -0.17 -0.04 7.15 6.97 2jz8A8 TYR 76 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.70 2jz8A8 ASN 77 H -0.35 0.14 0.10 -0.55 8.53 7.87 2jz8A8 ASN 77 HA -0.16 0.21 0.79 -0.75 4.76 4.84 2jz8A8 ASN 77 HB2 -0.18 -0.05 0.13 -0.04 2.88 2.74 2jz8A8 ASN 77 HB3 -0.12 0.03 -0.05 -0.04 2.79 2.61 2jz8A8 ASN 77 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 2jz8A8 ASN 77 HD22 -0.04 -0.04 0.01 -0.04 7.74 7.63 2jz8A8 PRO 78 HA -0.12 -0.01 0.52 -0.51 4.44 4.32 2jz8A8 PRO 78 HB2 0.01 0.05 0.07 -0.04 2.28 2.36 2jz8A8 PRO 78 HB3 0.07 -0.00 0.07 -0.04 2.02 2.12 2jz8A8 PRO 78 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2jz8A8 PRO 78 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 2jz8A8 PRO 78 HD2 -0.06 0.06 0.22 -0.04 3.68 3.85 2jz8A8 PRO 78 HD3 -0.08 0.45 0.35 -0.04 3.65 4.33 2jz8A8 LYS 79 H -0.01 0.07 0.17 -0.55 8.42 8.10 2jz8A8 LYS 79 HA -0.02 0.17 0.47 -0.75 4.32 4.18 2jz8A8 LYS 79 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.78 2jz8A8 LYS 79 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 2jz8A8 LYS 79 HG2 -0.02 0.00 -0.01 -0.04 1.46 1.40 2jz8A8 LYS 79 HG3 -0.07 0.07 -0.08 -0.04 1.46 1.35 2jz8A8 LYS 79 HD2 -0.05 -0.04 0.17 -0.04 1.69 1.73 2jz8A8 LYS 79 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 2jz8A8 LYS 79 HE2 0.12 -0.04 -0.00 -0.04 2.99 3.02 2jz8A8 LYS 79 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2jz8A8 LEU 80 H 0.02 0.14 0.06 -0.55 8.37 8.04 2jz8A8 LEU 80 HA 0.04 0.17 0.67 -0.75 4.35 4.47 2jz8A8 LEU 80 HB2 0.05 -0.03 0.18 -0.04 1.64 1.80 2jz8A8 LEU 80 HB3 0.03 0.05 0.14 -0.04 1.64 1.81 2jz8A8 LEU 80 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 2jz8A8 LEU 80 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2jz8A8 LEU 80 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 2jz8A8 GLU 81 H 0.09 0.51 -0.44 -0.55 8.60 8.21 2jz8A8 GLU 81 HA -0.15 0.03 0.34 -0.75 4.29 3.75 2jz8A8 GLU 81 HB2 0.14 0.01 -0.04 -0.04 2.09 2.16 2jz8A8 GLU 81 HB3 0.08 -0.05 -0.01 -0.04 1.99 1.97 2jz8A8 GLU 81 HG2 0.21 -0.01 0.00 -0.04 2.34 2.50 2jz8A8 GLU 81 HG3 0.32 0.01 0.08 -0.04 2.34 2.71 2jz8A8 HIS 82 H -0.40 0.13 0.02 -0.55 8.41 7.61 2jz8A8 HIS 82 HA -0.01 0.15 0.71 -0.75 4.63 4.73 2jz8A8 HIS 82 HB2 -0.06 0.04 -0.13 -0.04 3.26 3.08 2jz8A8 HIS 82 HB3 -0.14 0.09 -0.14 -0.04 3.20 2.96 2jz8A8 HIS 82 HD2 -0.02 0.02 0.05 -0.04 6.97 6.97 2jz8A8 HIS 82 HE1 -0.03 -0.05 0.02 -0.04 7.75 7.64 2jz8A8 HIS 83 H 0.39 0.70 -0.06 -0.55 8.41 8.90 2jz8A8 HIS 83 HA 0.06 0.12 0.61 -0.75 4.63 4.67 2jz8A8 HIS 83 HB2 0.15 -0.15 -0.01 -0.04 3.26 3.21 2jz8A8 HIS 83 HB3 0.10 0.02 0.00 -0.04 3.20 3.29 2jz8A8 HIS 83 HD2 0.09 0.03 -0.10 -0.04 6.97 6.95 2jz8A8 HIS 83 HE1 0.05 0.01 -0.01 -0.04 7.75 7.75 2jz8A8 HIS 84 H 0.27 -0.09 -0.33 -0.55 8.41 7.71 2jz8A8 HIS 84 HA 0.10 0.24 0.48 -0.75 4.63 4.70 2jz8A8 HIS 84 HB2 0.09 0.11 -0.12 -0.04 3.26 3.30 2jz8A8 HIS 84 HB3 0.09 -0.21 0.06 -0.04 3.20 3.10 2jz8A8 HIS 84 HD2 0.06 -0.07 -0.14 -0.04 6.97 6.77 2jz8A8 HIS 84 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 2jz8A8 HIS 85 H 0.30 0.03 0.02 -0.55 8.41 8.22 2jz8A8 HIS 85 HA -0.02 0.27 0.85 -0.75 4.63 4.97 2jz8A8 HIS 85 HB2 0.09 0.06 0.09 -0.04 3.26 3.47 2jz8A8 HIS 85 HB3 0.02 -0.27 0.21 -0.04 3.20 3.11 2jz8A8 HIS 85 HD2 -0.00 0.04 0.03 -0.04 6.97 6.99 2jz8A8 HIS 85 HE1 0.01 0.01 -0.03 -0.04 7.75 7.71 2jz8A8 HIS 86 H 0.14 -0.06 0.11 -0.55 8.41 8.05 2jz8A8 HIS 86 HA -0.00 0.41 0.74 -0.75 4.63 5.02 2jz8A8 HIS 86 HB2 -0.15 -0.00 0.02 -0.04 3.26 3.09 2jz8A8 HIS 86 HB3 -0.10 -0.10 0.10 -0.04 3.20 3.06 2jz8A8 HIS 86 HD2 -0.08 -0.04 -0.00 -0.04 6.97 6.81 2jz8A8 HIS 86 HE1 0.05 -0.02 0.04 -0.04 7.75 7.78 2jz8A8 HIS 87 H -0.22 0.08 0.10 -0.55 8.41 7.82 2jz8A8 HIS 87 HA -0.45 0.19 0.57 -0.75 4.63 4.18 2jz8A8 HIS 87 HB2 -0.37 0.07 0.06 -0.04 3.26 2.98 2jz8A8 HIS 87 HB3 -0.37 0.11 -0.10 -0.04 3.20 2.80 2jz8A8 HIS 87 HD2 -0.05 0.02 0.03 -0.04 6.97 6.93 2jz8A8 HIS 87 HE1 -0.08 0.04 -0.00 -0.04 7.75 7.67