============================================================================= 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 -6.226 -13.910 0.385 -99.200 -91.000 HIS 8 0.900 -3.419 -2.532 -3.592 -99.200 -91.000 PHE 9 1.000 -1.593 3.630 0.747 -99.200 -91.000 TYR 15 0.840 1.356 8.610 -5.635 -99.200 -91.000 PHE 25 1.000 5.419 -1.595 1.483 -99.200 -91.000 PHE 34 1.000 8.970 -1.647 -12.846 -99.200 -91.000 HIS 36 0.900 -0.657 -7.827 -11.460 -99.200 -91.000 HIS 38 0.900 5.612 1.821 -9.181 -99.200 -91.000 PHE 40 1.000 4.868 -9.519 -4.810 -99.200 -91.000 TYR 53 0.840 12.534 0.563 -9.857 -99.200 -91.000 TYR 58 0.840 4.585 2.559 0.711 -99.200 -91.000 TYR 60 0.840 4.430 -1.570 11.734 -99.200 -91.000 TYR 66 0.840 -0.358 -4.889 12.264 -99.200 -91.000 TYR 76 0.840 -9.649 2.333 -4.747 -99.200 -91.000 HIS 82 0.900 -18.401 -5.947 4.244 -99.200 -91.000 HIS 83 0.900 -26.746 -6.429 3.287 -99.200 -91.000 HIS 84 0.900 -22.049 -7.899 -2.299 -99.200 -91.000 HIS 85 0.900 -27.394 -1.989 -4.201 -99.200 -91.000 HIS 86 0.900 -31.023 -9.100 -0.568 -99.200 -91.000 HIS 87 0.900 -32.867 -6.145 -7.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A11 MET 1 HA -0.01 -0.04 0.11 -0.75 4.52 3.83 2jz8A11 MET 1 HB2 -0.01 0.00 -0.00 -0.04 2.15 2.10 2jz8A11 MET 1 HB3 -0.01 0.01 0.09 -0.04 2.03 2.08 2jz8A11 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 2jz8A11 MET 1 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 2jz8A11 MET 1 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2jz8A11 ALA 2 H 0.01 0.13 0.07 -0.55 8.40 8.05 2jz8A11 ALA 2 HA 0.03 -0.03 0.34 -0.75 4.34 3.93 2jz8A11 ALA 2 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 2jz8A11 ASP 3 H 0.03 0.14 0.05 -0.55 8.40 8.07 2jz8A11 ASP 3 HA -0.05 0.20 0.89 -0.75 4.63 4.91 2jz8A11 ASP 3 HB2 0.00 -0.03 -0.05 -0.04 2.71 2.59 2jz8A11 ASP 3 HB3 -0.05 0.00 -0.09 -0.04 2.70 2.52 2jz8A11 TYR 4 H -0.27 0.28 0.17 -0.55 8.29 7.92 2jz8A11 TYR 4 HA 0.01 0.14 0.56 -0.75 4.56 4.51 2jz8A11 TYR 4 HB2 0.01 0.04 0.08 -0.04 3.06 3.14 2jz8A11 TYR 4 HB3 -0.00 0.03 -0.07 -0.04 2.98 2.90 2jz8A11 TYR 4 HD2 -0.01 0.04 -0.23 -0.04 7.15 6.91 2jz8A11 TYR 4 HE2 -0.02 -0.00 -0.06 -0.04 6.85 6.72 2jz8A11 ASN 5 H 0.16 0.20 0.10 -0.55 8.53 8.44 2jz8A11 ASN 5 HA -0.05 0.20 0.85 -0.75 4.76 5.00 2jz8A11 ASN 5 HB2 0.06 -0.08 0.09 -0.04 2.88 2.90 2jz8A11 ASN 5 HB3 -0.00 0.02 -0.21 -0.04 2.79 2.56 2jz8A11 ASN 5 HD21 0.06 -0.06 -0.19 -0.04 7.03 6.80 2jz8A11 ASN 5 HD22 0.11 0.03 -0.09 -0.04 7.74 7.74 2jz8A11 ILE 6 H 0.01 0.09 0.06 -0.55 8.25 7.86 2jz8A11 ILE 6 HA 0.02 0.11 0.38 -0.75 4.18 3.94 2jz8A11 ILE 6 HB -0.14 -0.03 -0.03 -0.04 1.89 1.64 2jz8A11 ILE 6 HG12 -0.08 -0.06 0.00 -0.04 1.49 1.32 2jz8A11 ILE 6 HG13 -0.06 0.00 -0.14 -0.04 1.21 0.97 2jz8A11 ILE 6 HG23 -0.06 0.01 -0.26 -0.04 0.93 0.59 2jz8A11 ILE 6 HD13 -0.02 0.01 -0.12 -0.04 0.88 0.71 2jz8A11 PRO 7 HA 0.10 0.00 0.39 -0.51 4.44 4.42 2jz8A11 PRO 7 HB2 0.12 0.01 -0.01 -0.04 2.28 2.35 2jz8A11 PRO 7 HB3 0.10 0.04 0.11 -0.04 2.02 2.22 2jz8A11 PRO 7 HG2 0.07 0.05 0.13 -0.04 2.03 2.25 2jz8A11 PRO 7 HG3 0.08 0.05 0.12 -0.04 2.03 2.24 2jz8A11 PRO 7 HD2 0.03 0.02 0.22 -0.04 3.68 3.92 2jz8A11 PRO 7 HD3 0.06 0.18 0.22 -0.04 3.65 4.07 2jz8A11 HIS 8 H 0.20 0.15 0.21 -0.55 8.41 8.44 2jz8A11 HIS 8 HA 0.01 0.14 1.02 -0.75 4.63 5.05 2jz8A11 HIS 8 HB2 0.14 -0.04 0.15 -0.04 3.26 3.48 2jz8A11 HIS 8 HB3 0.05 0.04 0.02 -0.04 3.20 3.27 2jz8A11 HIS 8 HD2 -0.11 -0.00 -0.06 -0.04 6.97 6.75 2jz8A11 HIS 8 HE1 0.02 -0.12 -0.06 -0.04 7.75 7.55 2jz8A11 PHE 9 H -0.28 0.15 0.15 -0.55 8.34 7.81 2jz8A11 PHE 9 HA 0.19 -0.04 0.89 -0.75 4.62 4.91 2jz8A11 PHE 9 HB2 0.12 0.22 0.17 -0.04 3.15 3.61 2jz8A11 PHE 9 HB3 0.11 0.03 0.07 -0.04 3.06 3.22 2jz8A11 PHE 9 HD2 0.11 -0.00 -0.19 -0.04 7.28 7.15 2jz8A11 PHE 9 HE2 0.14 0.00 -0.06 -0.04 7.38 7.43 2jz8A11 PHE 9 HZ 0.45 -0.01 -0.07 -0.04 7.32 7.64 2jz8A11 GLN 10 H 0.39 0.25 -0.26 -0.55 8.47 8.31 2jz8A11 GLN 10 HA 0.04 0.21 0.86 -0.75 4.36 4.72 2jz8A11 GLN 10 HB2 0.06 0.01 -0.10 -0.04 2.15 2.08 2jz8A11 GLN 10 HB3 0.14 0.05 -0.22 -0.04 2.02 1.95 2jz8A11 GLN 10 HG2 0.23 -0.10 -0.55 -0.04 2.40 1.95 2jz8A11 GLN 10 HG3 0.16 -0.07 0.08 -0.04 2.39 2.52 2jz8A11 GLN 10 HE21 0.09 -0.10 -0.06 -0.04 6.97 6.86 2jz8A11 GLN 10 HE22 0.09 0.04 -0.02 -0.04 7.69 7.75 2jz8A11 ASN 11 H 0.17 0.29 -0.04 -0.55 8.53 8.40 2jz8A11 ASN 11 HA 0.12 0.17 0.99 -0.75 4.76 5.28 2jz8A11 ASN 11 HB2 0.39 0.04 -0.06 -0.04 2.88 3.20 2jz8A11 ASN 11 HB3 0.38 0.08 0.12 -0.04 2.79 3.33 2jz8A11 ASN 11 HD21 -0.39 -0.04 -0.23 -0.04 7.03 6.33 2jz8A11 ASN 11 HD22 -0.18 0.65 -0.47 -0.04 7.74 7.69 2jz8A11 ASP 12 H 0.01 0.26 -0.04 -0.55 8.40 8.09 2jz8A11 ASP 12 HA -0.10 0.19 0.73 -0.75 4.63 4.70 2jz8A11 ASP 12 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 2jz8A11 ASP 12 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 2jz8A11 LEU 13 H -0.09 0.02 -0.41 -0.55 8.37 7.34 2jz8A11 LEU 13 HA -0.07 0.13 0.34 -0.75 4.35 4.00 2jz8A11 LEU 13 HB2 -0.05 0.04 0.06 -0.04 1.64 1.66 2jz8A11 LEU 13 HB3 -0.04 0.03 0.18 -0.04 1.64 1.76 2jz8A11 LEU 13 HG -0.01 0.03 0.02 -0.04 1.64 1.63 2jz8A11 LEU 13 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.77 2jz8A11 LEU 13 HD23 0.00 -0.06 0.05 -0.04 0.89 0.85 2jz8A11 GLY 14 H -0.32 0.08 -0.83 -0.55 8.43 6.82 2jz8A11 GLY 14 HA2 -0.34 -0.01 0.31 -0.51 4.01 3.46 2jz8A11 GLY 14 HA3 -0.14 0.14 0.51 -0.51 4.01 4.01 2jz8A11 TYR 15 H -0.13 0.15 0.12 -0.55 8.29 7.89 2jz8A11 TYR 15 HA -0.00 0.06 0.74 -0.75 4.56 4.61 2jz8A11 TYR 15 HB2 0.02 0.12 0.08 -0.04 3.06 3.24 2jz8A11 TYR 15 HB3 0.00 -0.02 -0.02 -0.04 2.98 2.91 2jz8A11 TYR 15 HD2 0.04 -0.01 0.00 -0.04 7.15 7.14 2jz8A11 TYR 15 HE2 0.02 -0.04 0.07 -0.04 6.85 6.86 2jz8A11 LYS 16 H 0.05 0.00 0.05 -0.55 8.42 7.97 2jz8A11 LYS 16 HA 0.04 0.31 0.29 -0.75 4.32 4.20 2jz8A11 LYS 16 HB2 0.00 -0.06 -0.01 -0.04 1.87 1.77 2jz8A11 LYS 16 HB3 0.02 0.17 -0.00 -0.04 1.79 1.93 2jz8A11 LYS 16 HG2 -0.01 -0.14 0.05 -0.04 1.46 1.31 2jz8A11 LYS 16 HG3 -0.01 0.00 -0.07 -0.04 1.46 1.34 2jz8A11 LYS 16 HD2 -0.01 0.03 -0.37 -0.04 1.69 1.30 2jz8A11 LYS 16 HD3 -0.00 -0.09 -0.42 -0.04 1.68 1.13 2jz8A11 LYS 16 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2jz8A11 LYS 16 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 2jz8A11 ILE 17 H -0.02 0.26 0.07 -0.55 8.25 8.01 2jz8A11 ILE 17 HA -0.09 -0.10 0.77 -0.75 4.18 4.01 2jz8A11 ILE 17 HB -0.04 0.01 0.13 -0.04 1.89 1.94 2jz8A11 ILE 17 HG12 -0.03 0.01 -0.02 -0.04 1.49 1.40 2jz8A11 ILE 17 HG13 -0.02 -0.07 -0.54 -0.04 1.21 0.53 2jz8A11 ILE 17 HG23 -0.05 0.01 -0.08 -0.04 0.93 0.77 2jz8A11 ILE 17 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 2jz8A11 ILE 18 H -0.24 0.20 -0.30 -0.55 8.25 7.36 2jz8A11 ILE 18 HA -0.10 0.16 1.06 -0.75 4.18 4.55 2jz8A11 ILE 18 HB -0.34 0.01 -0.07 -0.04 1.89 1.44 2jz8A11 ILE 18 HG12 0.01 0.12 -0.13 -0.04 1.49 1.45 2jz8A11 ILE 18 HG13 -0.03 -0.24 -0.33 -0.04 1.21 0.57 2jz8A11 ILE 18 HG23 -0.09 0.03 -0.12 -0.04 0.93 0.71 2jz8A11 ILE 18 HD13 0.32 0.02 -0.07 -0.04 0.88 1.11 2jz8A11 GLU 19 H -0.11 0.09 0.18 -0.55 8.60 8.22 2jz8A11 GLU 19 HA -0.04 -0.06 0.91 -0.75 4.29 4.34 2jz8A11 GLU 19 HB2 -0.08 -0.07 0.20 -0.04 2.09 2.11 2jz8A11 GLU 19 HB3 -0.05 0.16 0.23 -0.04 1.99 2.28 2jz8A11 GLU 19 HG2 -0.05 -0.00 0.04 -0.04 2.34 2.29 2jz8A11 GLU 19 HG3 -0.06 -0.07 -0.00 -0.04 2.34 2.17 2jz8A11 ILE 20 H -0.00 0.81 0.40 -0.55 8.25 8.91 2jz8A11 ILE 20 HA -0.09 0.04 0.80 -0.75 4.18 4.17 2jz8A11 ILE 20 HB -0.01 -0.10 0.12 -0.04 1.89 1.86 2jz8A11 ILE 20 HG12 0.00 -0.08 -0.23 -0.04 1.49 1.14 2jz8A11 ILE 20 HG13 0.01 0.09 -0.22 -0.04 1.21 1.05 2jz8A11 ILE 20 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 2jz8A11 ILE 20 HD13 -0.34 -0.01 -0.22 -0.04 0.88 0.27 2jz8A11 GLY 21 H -0.01 0.31 0.27 -0.55 8.43 8.45 2jz8A11 GLY 21 HA2 0.12 0.15 0.75 -0.51 4.01 4.52 2jz8A11 GLY 21 HA3 -0.04 0.27 0.17 -0.51 4.01 3.90 2jz8A11 VAL 22 H -0.04 0.10 -0.20 -0.55 8.24 7.55 2jz8A11 VAL 22 HA -0.30 0.20 0.89 -0.75 4.13 4.16 2jz8A11 VAL 22 HB 0.07 -0.17 0.19 -0.04 2.12 2.16 2jz8A11 VAL 22 HG13 0.16 0.01 -0.05 -0.04 0.97 1.05 2jz8A11 VAL 22 HG23 0.08 0.00 -0.03 -0.04 0.95 0.95 2jz8A11 LYS 23 H -0.05 0.16 0.15 -0.55 8.42 8.13 2jz8A11 LYS 23 HA -0.04 0.24 0.79 -0.75 4.32 4.55 2jz8A11 LYS 23 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 2jz8A11 LYS 23 HB3 -0.03 -0.00 0.22 -0.04 1.79 1.93 2jz8A11 LYS 23 HG2 -0.44 0.08 -0.11 -0.04 1.46 0.95 2jz8A11 LYS 23 HG3 -0.41 -0.03 -0.09 -0.04 1.46 0.89 2jz8A11 LYS 23 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 2jz8A11 LYS 23 HD3 -0.02 0.10 0.07 -0.04 1.68 1.79 2jz8A11 LYS 23 HE2 0.08 -0.01 0.03 -0.04 2.99 3.06 2jz8A11 LYS 23 HE3 0.04 0.09 0.00 -0.04 2.99 3.07 2jz8A11 GLU 24 H 0.06 0.08 -0.08 -0.55 8.60 8.12 2jz8A11 GLU 24 HA -0.10 0.24 1.01 -0.75 4.29 4.68 2jz8A11 GLU 24 HB2 -0.02 0.03 0.00 -0.04 2.09 2.07 2jz8A11 GLU 24 HB3 -0.00 -0.00 -0.05 -0.04 1.99 1.89 2jz8A11 GLU 24 HG2 0.05 -0.14 0.16 -0.04 2.34 2.36 2jz8A11 GLU 24 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 2jz8A11 PHE 25 H -0.44 0.54 0.24 -0.55 8.34 8.12 2jz8A11 PHE 25 HA -0.11 0.17 0.63 -0.75 4.62 4.55 2jz8A11 PHE 25 HB2 -0.29 -0.00 0.00 -0.04 3.15 2.83 2jz8A11 PHE 25 HB3 -0.16 0.08 -0.27 -0.04 3.06 2.67 2jz8A11 PHE 25 HD2 -0.32 -0.06 -0.48 -0.04 7.28 6.39 2jz8A11 PHE 25 HE2 -0.05 -0.04 -0.24 -0.04 7.38 7.00 2jz8A11 PHE 25 HZ 0.03 -0.04 -0.28 -0.04 7.32 6.99 2jz8A11 MET 26 H 0.00 0.34 0.14 -0.55 8.47 8.41 2jz8A11 MET 26 HA 0.07 0.14 0.70 -0.75 4.52 4.68 2jz8A11 MET 26 HB2 0.07 -0.06 -0.12 -0.04 2.15 2.00 2jz8A11 MET 26 HB3 0.17 0.04 -0.07 -0.04 2.03 2.13 2jz8A11 MET 26 HG2 0.20 0.22 -0.13 -0.04 2.63 2.88 2jz8A11 MET 26 HG3 0.18 0.04 -0.48 -0.04 2.56 2.26 2jz8A11 MET 26 HE3 0.24 -0.02 -0.33 -0.04 2.10 1.95 2jz8A11 CYS 27 H 0.16 0.31 0.14 -0.55 8.50 8.56 2jz8A11 CYS 27 HA 0.17 -0.05 0.24 -0.75 4.58 4.19 2jz8A11 CYS 27 HB2 -0.07 0.13 0.01 -0.04 2.97 3.00 2jz8A11 CYS 27 HB3 -0.31 0.04 -0.09 -0.04 2.97 2.56 2jz8A11 VAL 28 H -0.00 0.12 0.13 -0.55 8.24 7.93 2jz8A11 VAL 28 HA -0.10 0.15 0.87 -0.75 4.13 4.30 2jz8A11 VAL 28 HB -0.31 -0.06 0.20 -0.04 2.12 1.90 2jz8A11 VAL 28 HG13 -0.15 -0.01 0.01 -0.04 0.97 0.78 2jz8A11 VAL 28 HG23 -0.66 0.01 0.10 -0.04 0.95 0.36 2jz8A11 GLY 29 H -0.18 0.41 -0.27 -0.55 8.43 7.84 2jz8A11 GLY 29 HA2 -0.15 -0.03 0.33 -0.51 4.01 3.65 2jz8A11 GLY 29 HA3 -0.48 0.13 0.35 -0.51 4.01 3.49 2jz8A11 ALA 30 H -0.07 0.17 0.03 -0.55 8.40 7.99 2jz8A11 ALA 30 HA -0.06 0.18 0.49 -0.75 4.34 4.19 2jz8A11 ALA 30 HB3 -0.04 0.02 0.07 -0.04 1.41 1.41 2jz8A11 THR 31 H -0.07 0.07 -0.70 -0.55 8.28 7.04 2jz8A11 THR 31 HA 0.04 0.02 0.45 -0.75 4.39 4.14 2jz8A11 THR 31 HB 0.10 0.05 0.03 -0.04 4.32 4.45 2jz8A11 THR 31 HG23 0.08 -0.02 -0.01 -0.04 1.22 1.23 2jz8A11 GLN 32 H -0.01 0.24 0.26 -0.55 8.47 8.41 2jz8A11 GLN 32 HA -0.13 0.01 0.40 -0.75 4.36 3.89 2jz8A11 GLN 32 HB2 -0.06 -0.09 -0.10 -0.04 2.15 1.85 2jz8A11 GLN 32 HB3 -0.13 0.16 0.18 -0.04 2.02 2.19 2jz8A11 GLN 32 HG2 -0.14 -0.06 0.01 -0.04 2.40 2.16 2jz8A11 GLN 32 HG3 -0.46 0.06 -0.05 -0.04 2.39 1.90 2jz8A11 GLN 32 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.84 2jz8A11 GLN 32 HE22 -0.07 -0.02 0.02 -0.04 7.69 7.57 2jz8A11 PRO 33 HA 0.09 0.01 0.54 -0.51 4.44 4.58 2jz8A11 PRO 33 HB2 -0.04 0.07 -0.28 -0.04 2.28 1.99 2jz8A11 PRO 33 HB3 0.04 -0.08 -0.09 -0.04 2.02 1.85 2jz8A11 PRO 33 HG2 -0.06 0.03 -0.04 -0.04 2.03 1.92 2jz8A11 PRO 33 HG3 -0.03 0.07 -0.01 -0.04 2.03 2.02 2jz8A11 PRO 33 HD2 -0.15 0.08 0.14 -0.04 3.68 3.71 2jz8A11 PRO 33 HD3 -0.08 0.08 0.22 -0.04 3.65 3.83 2jz8A11 PHE 34 H 0.15 0.47 0.20 -0.55 8.34 8.61 2jz8A11 PHE 34 HA -0.04 0.11 0.89 -0.75 4.62 4.81 2jz8A11 PHE 34 HB2 -0.04 0.26 0.24 -0.04 3.15 3.56 2jz8A11 PHE 34 HB3 -0.07 -0.06 0.11 -0.04 3.06 3.00 2jz8A11 PHE 34 HD2 -0.16 -0.07 0.01 -0.04 7.28 7.01 2jz8A11 PHE 34 HE2 -0.49 -0.01 -0.01 -0.04 7.38 6.83 2jz8A11 PHE 34 HZ -0.78 -0.04 -0.03 -0.04 7.32 6.43 2jz8A11 ASP 35 H 0.02 0.17 -0.07 -0.55 8.40 7.97 2jz8A11 ASP 35 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 2jz8A11 ASP 35 HB2 0.09 -0.05 0.01 -0.04 2.71 2.72 2jz8A11 ASP 35 HB3 0.16 0.30 0.38 -0.04 2.70 3.50 2jz8A11 HIS 36 H 0.23 0.65 0.00 -0.55 8.41 8.75 2jz8A11 HIS 36 HA 0.04 0.18 0.76 -0.75 4.63 4.85 2jz8A11 HIS 36 HB2 0.11 0.03 0.01 -0.04 3.26 3.37 2jz8A11 HIS 36 HB3 0.08 0.05 -0.01 -0.04 3.20 3.28 2jz8A11 HIS 36 HD2 0.01 0.00 -0.00 -0.04 6.97 6.94 2jz8A11 HIS 36 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 2jz8A11 PRO 37 HA 0.06 -0.01 0.35 -0.51 4.44 4.33 2jz8A11 PRO 37 HB2 0.08 0.05 0.13 -0.04 2.28 2.49 2jz8A11 PRO 37 HB3 -0.04 0.03 -0.00 -0.04 2.02 1.97 2jz8A11 PRO 37 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 2jz8A11 PRO 37 HG3 -0.02 0.00 0.01 -0.04 2.03 1.99 2jz8A11 PRO 37 HD2 0.25 0.09 0.09 -0.04 3.68 4.06 2jz8A11 PRO 37 HD3 0.06 0.12 0.10 -0.04 3.65 3.90 2jz8A11 HIS 38 H 0.29 0.01 0.35 -0.55 8.41 8.52 2jz8A11 HIS 38 HA 0.44 0.01 0.42 -0.75 4.63 4.75 2jz8A11 HIS 38 HB2 0.15 0.09 0.14 -0.04 3.26 3.61 2jz8A11 HIS 38 HB3 0.20 -0.03 0.25 -0.04 3.20 3.58 2jz8A11 HIS 38 HD2 0.01 -0.22 -0.17 -0.04 6.97 6.54 2jz8A11 HIS 38 HE1 0.07 -0.10 -0.12 -0.04 7.75 7.56 2jz8A11 ILE 39 H 0.28 0.21 0.33 -0.55 8.25 8.52 2jz8A11 ILE 39 HA 0.09 0.13 0.74 -0.75 4.18 4.39 2jz8A11 ILE 39 HB -0.12 0.06 -0.17 -0.04 1.89 1.62 2jz8A11 ILE 39 HG12 -0.44 0.23 -0.09 -0.04 1.49 1.15 2jz8A11 ILE 39 HG13 -0.37 -0.03 0.14 -0.04 1.21 0.91 2jz8A11 ILE 39 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.78 2jz8A11 ILE 39 HD13 -0.27 -0.02 -0.00 -0.04 0.88 0.55 2jz8A11 PHE 40 H -0.04 0.13 0.15 -0.55 8.34 8.03 2jz8A11 PHE 40 HA -0.09 0.13 1.00 -0.75 4.62 4.91 2jz8A11 PHE 40 HB2 -0.12 0.05 0.00 -0.04 3.15 3.04 2jz8A11 PHE 40 HB3 -0.06 -0.01 0.08 -0.04 3.06 3.03 2jz8A11 PHE 40 HD2 -0.08 0.01 -0.03 -0.04 7.28 7.14 2jz8A11 PHE 40 HE2 -0.06 0.01 0.02 -0.04 7.38 7.31 2jz8A11 PHE 40 HZ -0.05 0.00 0.03 -0.04 7.32 7.25 2jz8A11 ILE 41 H -0.35 0.75 0.37 -0.55 8.25 8.46 2jz8A11 ILE 41 HA -0.30 0.12 0.94 -0.75 4.18 4.19 2jz8A11 ILE 41 HB -1.04 -0.02 -0.02 -0.04 1.89 0.77 2jz8A11 ILE 41 HG12 -0.10 0.02 -0.24 -0.04 1.49 1.13 2jz8A11 ILE 41 HG13 -0.07 0.10 -0.30 -0.04 1.21 0.89 2jz8A11 ILE 41 HG23 -0.09 0.01 -0.19 -0.04 0.93 0.62 2jz8A11 ILE 41 HD13 0.25 -0.01 -0.11 -0.04 0.88 0.97 2jz8A11 ASP 42 H -0.20 0.15 0.18 -0.55 8.40 7.98 2jz8A11 ASP 42 HA -0.19 0.22 0.96 -0.75 4.63 4.87 2jz8A11 ASP 42 HB2 -0.06 -0.03 0.08 -0.04 2.71 2.66 2jz8A11 ASP 42 HB3 -0.04 0.05 -0.00 -0.04 2.70 2.67 2jz8A11 MET 43 H -0.02 0.63 0.25 -0.55 8.47 8.78 2jz8A11 MET 43 HA 0.10 0.07 0.60 -0.75 4.52 4.53 2jz8A11 MET 43 HB2 0.05 0.04 0.29 -0.04 2.15 2.49 2jz8A11 MET 43 HB3 0.09 -0.01 0.03 -0.04 2.03 2.09 2jz8A11 MET 43 HG2 0.29 -0.05 -0.17 -0.04 2.63 2.67 2jz8A11 MET 43 HG3 0.42 0.06 -0.13 -0.04 2.56 2.87 2jz8A11 MET 43 HE3 0.08 -0.01 -0.23 -0.04 2.10 1.91 2jz8A11 GLY 44 H 0.02 0.39 0.07 -0.55 8.43 8.38 2jz8A11 GLY 44 HA2 0.02 0.17 0.76 -0.51 4.01 4.45 2jz8A11 GLY 44 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 2jz8A11 SER 45 H 0.06 0.36 -0.81 -0.55 8.46 7.52 2jz8A11 SER 45 HA 0.04 0.16 0.74 -0.75 4.49 4.69 2jz8A11 SER 45 HB2 0.09 0.03 -0.15 -0.04 3.95 3.88 2jz8A11 SER 45 HB3 0.06 -0.15 0.19 -0.04 3.93 3.99 2jz8A11 THR 46 H 0.06 0.09 0.14 -0.55 8.28 8.02 2jz8A11 THR 46 HA 0.07 0.17 0.52 -0.75 4.39 4.40 2jz8A11 THR 46 HB 0.05 0.07 0.06 -0.04 4.32 4.46 2jz8A11 THR 46 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 2jz8A11 ASP 47 H 0.07 -0.01 0.18 -0.55 8.40 8.09 2jz8A11 ASP 47 HA 0.21 0.31 0.87 -0.75 4.63 5.27 2jz8A11 ASP 47 HB2 -0.03 0.24 0.24 -0.04 2.71 3.12 2jz8A11 ASP 47 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 2jz8A11 GLU 48 H 0.08 0.00 0.10 -0.55 8.60 8.24 2jz8A11 GLU 48 HA 0.08 0.34 0.87 -0.75 4.29 4.82 2jz8A11 GLU 48 HB2 0.04 0.01 -0.07 -0.04 2.09 2.02 2jz8A11 GLU 48 HB3 0.03 0.07 -0.17 -0.04 1.99 1.88 2jz8A11 GLU 48 HG2 0.04 -0.14 0.00 -0.04 2.34 2.20 2jz8A11 GLU 48 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 2jz8A11 LYS 49 H 0.10 0.75 0.19 -0.55 8.42 8.90 2jz8A11 LYS 49 HA 0.10 0.02 0.42 -0.75 4.32 4.11 2jz8A11 LYS 49 HB2 0.15 0.03 -0.16 -0.04 1.87 1.84 2jz8A11 LYS 49 HB3 0.30 0.03 -0.07 -0.04 1.79 2.01 2jz8A11 LYS 49 HG2 0.23 0.07 -0.21 -0.04 1.46 1.52 2jz8A11 LYS 49 HG3 0.12 -0.02 0.07 -0.04 1.46 1.58 2jz8A11 LYS 49 HD2 0.11 -0.13 -0.01 -0.04 1.69 1.62 2jz8A11 LYS 49 HD3 0.20 0.04 -0.18 -0.04 1.68 1.70 2jz8A11 LYS 49 HE2 0.02 0.10 0.07 -0.04 2.99 3.13 2jz8A11 LYS 49 HE3 0.08 0.01 -0.03 -0.04 2.99 3.00 2jz8A11 ILE 50 H 0.10 0.18 0.11 -0.55 8.25 8.09 2jz8A11 ILE 50 HA 0.13 0.14 0.93 -0.75 4.18 4.62 2jz8A11 ILE 50 HB 0.03 -0.02 -0.06 -0.04 1.89 1.80 2jz8A11 ILE 50 HG12 0.05 0.14 -0.32 -0.04 1.49 1.32 2jz8A11 ILE 50 HG13 -0.01 -0.10 -0.36 -0.04 1.21 0.70 2jz8A11 ILE 50 HG23 0.03 0.01 -0.13 -0.04 0.93 0.81 2jz8A11 ILE 50 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 2jz8A11 CYS 51 H 0.17 0.20 -0.02 -0.55 8.50 8.31 2jz8A11 CYS 51 HA 0.17 0.24 0.81 -0.75 4.58 5.05 2jz8A11 CYS 51 HB2 0.40 0.05 -0.03 -0.04 2.97 3.35 2jz8A11 CYS 51 HB3 0.28 -0.04 -0.00 -0.04 2.97 3.17 2jz8A11 PRO 52 HA -0.06 0.04 0.34 -0.51 4.44 4.25 2jz8A11 PRO 52 HB2 -0.50 0.07 -0.04 -0.04 2.28 1.77 2jz8A11 PRO 52 HB3 -0.16 0.04 0.07 -0.04 2.02 1.92 2jz8A11 PRO 52 HG2 -0.22 0.00 0.08 -0.04 2.03 1.86 2jz8A11 PRO 52 HG3 -0.12 0.08 0.07 -0.04 2.03 2.01 2jz8A11 PRO 52 HD2 0.06 0.13 0.25 -0.04 3.68 4.08 2jz8A11 PRO 52 HD3 0.01 0.23 0.07 -0.04 3.65 3.92 2jz8A11 TYR 53 H -0.07 0.13 -0.22 -0.55 8.29 7.57 2jz8A11 TYR 53 HA 0.04 0.14 0.63 -0.75 4.56 4.61 2jz8A11 TYR 53 HB2 -0.00 -0.04 0.15 -0.04 3.06 3.13 2jz8A11 TYR 53 HB3 -0.08 0.14 0.11 -0.04 2.98 3.11 2jz8A11 TYR 53 HD2 -0.02 0.02 0.00 -0.04 7.15 7.11 2jz8A11 TYR 53 HE2 -0.07 0.00 -0.02 -0.04 6.85 6.72 2jz8A11 CYS 54 H 0.11 0.46 -0.28 -0.55 8.50 8.23 2jz8A11 CYS 54 HA 0.18 0.03 0.21 -0.75 4.58 4.25 2jz8A11 CYS 54 HB2 0.19 -0.03 -0.31 -0.04 2.97 2.77 2jz8A11 CYS 54 HB3 0.08 -0.06 -0.31 -0.04 2.97 2.63 2jz8A11 SER 55 H 0.06 0.51 0.03 -0.55 8.46 8.52 2jz8A11 SER 55 HA 0.02 -0.10 0.35 -0.75 4.49 4.00 2jz8A11 SER 55 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 2jz8A11 SER 55 HB3 0.06 0.27 0.57 -0.04 3.93 4.78 2jz8A11 THR 56 H -0.03 0.02 -0.12 -0.55 8.28 7.61 2jz8A11 THR 56 HA -0.10 -0.06 0.06 -0.75 4.39 3.54 2jz8A11 THR 56 HB -0.14 -0.05 -0.07 -0.04 4.32 4.01 2jz8A11 THR 56 HG23 -0.40 -0.00 -0.10 -0.04 1.22 0.68 2jz8A11 LEU 57 H -0.09 0.55 0.20 -0.55 8.37 8.49 2jz8A11 LEU 57 HA -0.05 -0.04 0.38 -0.75 4.35 3.89 2jz8A11 LEU 57 HB2 -0.04 0.06 0.18 -0.04 1.64 1.80 2jz8A11 LEU 57 HB3 -0.05 -0.02 0.13 -0.04 1.64 1.66 2jz8A11 LEU 57 HG 0.00 -0.05 -0.10 -0.04 1.64 1.45 2jz8A11 LEU 57 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2jz8A11 LEU 57 HD23 0.01 0.03 -0.36 -0.04 0.89 0.53 2jz8A11 TYR 58 H 0.01 0.33 0.40 -0.55 8.29 8.48 2jz8A11 TYR 58 HA -0.14 0.73 0.82 -0.75 4.56 5.22 2jz8A11 TYR 58 HB2 -0.43 0.16 0.26 -0.04 3.06 3.02 2jz8A11 TYR 58 HB3 -0.54 -0.03 -0.04 -0.04 2.98 2.33 2jz8A11 TYR 58 HD2 -0.19 0.00 -0.07 -0.04 7.15 6.84 2jz8A11 TYR 58 HE2 0.31 -0.05 -0.09 -0.04 6.85 6.97 2jz8A11 ARG 59 H -0.02 0.38 0.28 -0.55 8.46 8.55 2jz8A11 ARG 59 HA 0.04 0.18 1.04 -0.75 4.34 4.84 2jz8A11 ARG 59 HB2 -0.03 -0.06 0.12 -0.04 1.90 1.89 2jz8A11 ARG 59 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 2jz8A11 ARG 59 HG2 -0.00 -0.01 -0.13 -0.04 1.67 1.49 2jz8A11 ARG 59 HG3 -0.03 0.07 -0.20 -0.04 1.67 1.47 2jz8A11 ARG 59 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.08 2jz8A11 ARG 59 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.11 2jz8A11 TYR 60 H 0.12 0.65 0.20 -0.55 8.29 8.72 2jz8A11 TYR 60 HA -0.06 0.50 1.10 -0.75 4.56 5.34 2jz8A11 TYR 60 HB2 -0.03 0.10 -0.10 -0.04 3.06 2.98 2jz8A11 TYR 60 HB3 -0.00 -0.08 0.06 -0.04 2.98 2.92 2jz8A11 TYR 60 HD2 -0.08 0.04 -0.07 -0.04 7.15 7.00 2jz8A11 TYR 60 HE2 -0.24 0.06 -0.13 -0.04 6.85 6.50 2jz8A11 ASP 61 H -0.16 0.28 0.14 -0.55 8.40 8.12 2jz8A11 ASP 61 HA -0.25 0.20 0.80 -0.75 4.63 4.63 2jz8A11 ASP 61 HB2 -0.10 0.04 0.03 -0.04 2.71 2.63 2jz8A11 ASP 61 HB3 -0.13 -0.06 0.11 -0.04 2.70 2.58 2jz8A11 PRO 62 HA -0.31 0.15 0.36 -0.51 4.44 4.13 2jz8A11 PRO 62 HB2 -0.08 0.02 -0.03 -0.04 2.28 2.15 2jz8A11 PRO 62 HB3 -0.11 0.05 0.11 -0.04 2.02 2.03 2jz8A11 PRO 62 HG2 -0.10 -0.02 0.08 -0.04 2.03 1.95 2jz8A11 PRO 62 HG3 -0.09 0.05 0.09 -0.04 2.03 2.03 2jz8A11 PRO 62 HD2 -0.16 0.03 0.28 -0.04 3.68 3.79 2jz8A11 PRO 62 HD3 -0.24 0.24 0.22 -0.04 3.65 3.83 2jz8A11 SER 63 H -0.13 -0.00 -0.40 -0.55 8.46 7.38 2jz8A11 SER 63 HA -0.04 0.11 0.50 -0.75 4.49 4.30 2jz8A11 SER 63 HB2 -0.05 -0.03 0.03 -0.04 3.95 3.87 2jz8A11 SER 63 HB3 -0.06 -0.02 -0.02 -0.04 3.93 3.79 2jz8A11 LEU 64 H -0.13 0.21 -0.29 -0.55 8.37 7.61 2jz8A11 LEU 64 HA -0.04 -0.04 0.42 -0.75 4.35 3.94 2jz8A11 LEU 64 HB2 -0.10 0.20 0.12 -0.04 1.64 1.82 2jz8A11 LEU 64 HB3 -0.04 0.03 -0.10 -0.04 1.64 1.49 2jz8A11 LEU 64 HG -0.08 -0.15 0.01 -0.04 1.64 1.37 2jz8A11 LEU 64 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.82 2jz8A11 LEU 64 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 2jz8A11 SER 65 H -0.00 0.03 0.16 -0.55 8.46 8.10 2jz8A11 SER 65 HA 0.07 0.30 0.87 -0.75 4.49 4.98 2jz8A11 SER 65 HB2 0.05 -0.08 0.07 -0.04 3.95 3.96 2jz8A11 SER 65 HB3 0.11 -0.05 0.14 -0.04 3.93 4.10 2jz8A11 TYR 66 H 0.37 0.16 0.19 -0.55 8.29 8.45 2jz8A11 TYR 66 HA 0.07 0.31 0.28 -0.75 4.56 4.47 2jz8A11 TYR 66 HB2 0.04 -0.06 0.12 -0.04 3.06 3.11 2jz8A11 TYR 66 HB3 0.03 -0.02 0.16 -0.04 2.98 3.11 2jz8A11 TYR 66 HD2 0.03 -0.11 0.15 -0.04 7.15 7.18 2jz8A11 TYR 66 HE2 0.01 -0.06 0.06 -0.04 6.85 6.82 2jz8A11 ASN 67 H 0.12 -0.04 -0.61 -0.55 8.53 7.46 2jz8A11 ASN 67 HA 0.09 0.22 0.81 -0.75 4.76 5.13 2jz8A11 ASN 67 HB2 0.06 -0.04 -0.01 -0.04 2.88 2.84 2jz8A11 ASN 67 HB3 0.05 0.02 0.10 -0.04 2.79 2.92 2jz8A11 ASN 67 HD21 0.05 0.02 0.03 -0.04 7.03 7.09 2jz8A11 ASN 67 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.71 2jz8A11 GLN 68 H 0.05 0.42 -0.17 -0.55 8.47 8.22 2jz8A11 GLN 68 HA 0.03 0.20 0.86 -0.75 4.36 4.69 2jz8A11 GLN 68 HB2 0.00 0.00 -0.01 -0.04 2.15 2.11 2jz8A11 GLN 68 HB3 -0.01 -0.06 -0.01 -0.04 2.02 1.90 2jz8A11 GLN 68 HG2 0.01 0.01 -0.08 -0.04 2.40 2.30 2jz8A11 GLN 68 HG3 0.02 0.13 -0.23 -0.04 2.39 2.27 2jz8A11 GLN 68 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 2jz8A11 GLN 68 HE22 0.02 0.02 0.01 -0.04 7.69 7.71 2jz8A11 THR 69 H -0.03 0.10 0.05 -0.55 8.28 7.85 2jz8A11 THR 69 HA -0.09 -0.03 1.01 -0.75 4.39 4.53 2jz8A11 THR 69 HB -0.14 0.02 -0.00 -0.04 4.32 4.16 2jz8A11 THR 69 HG23 -0.10 -0.01 0.16 -0.04 1.22 1.24 2jz8A11 ASN 70 H -0.11 0.14 0.26 -0.55 8.53 8.27 2jz8A11 ASN 70 HA -0.08 0.17 0.84 -0.75 4.76 4.94 2jz8A11 ASN 70 HB2 -0.09 -0.01 0.22 -0.04 2.88 2.95 2jz8A11 ASN 70 HB3 -0.18 0.26 -0.05 -0.04 2.79 2.78 2jz8A11 ASN 70 HD21 -0.03 -0.08 0.07 -0.04 7.03 6.95 2jz8A11 ASN 70 HD22 -0.05 0.10 -0.04 -0.04 7.74 7.71 2jz8A11 PRO 71 HA -0.02 0.08 0.30 -0.51 4.44 4.29 2jz8A11 PRO 71 HB2 -0.02 0.04 0.07 -0.04 2.28 2.33 2jz8A11 PRO 71 HB3 -0.02 0.05 0.14 -0.04 2.02 2.14 2jz8A11 PRO 71 HG2 -0.03 0.05 0.06 -0.04 2.03 2.07 2jz8A11 PRO 71 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 2jz8A11 PRO 71 HD2 -0.06 0.10 0.27 -0.04 3.68 3.95 2jz8A11 PRO 71 HD3 -0.05 0.16 0.21 -0.04 3.65 3.93 2jz8A11 THR 72 H -0.01 0.15 0.11 -0.55 8.28 7.98 2jz8A11 THR 72 HA -0.00 0.03 0.43 -0.75 4.39 4.10 2jz8A11 THR 72 HB 0.00 0.14 0.35 -0.04 4.32 4.77 2jz8A11 THR 72 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2jz8A11 GLY 73 H 0.01 0.47 0.07 -0.55 8.43 8.44 2jz8A11 GLY 73 HA2 0.02 0.03 0.24 -0.51 4.01 3.79 2jz8A11 GLY 73 HA3 0.03 0.18 0.80 -0.51 4.01 4.50 2jz8A11 CYS 74 H 0.02 0.20 0.16 -0.55 8.50 8.34 2jz8A11 CYS 74 HA 0.11 0.14 0.65 -0.75 4.58 4.72 2jz8A11 CYS 74 HB2 0.04 -0.07 0.27 -0.04 2.97 3.17 2jz8A11 CYS 74 HB3 0.20 0.30 0.15 -0.04 2.97 3.58 2jz8A11 LEU 75 H 0.12 0.48 0.26 -0.55 8.37 8.69 2jz8A11 LEU 75 HA 0.22 0.09 0.95 -0.75 4.35 4.86 2jz8A11 LEU 75 HB2 0.09 -0.05 -0.22 -0.04 1.64 1.42 2jz8A11 LEU 75 HB3 0.09 0.02 0.06 -0.04 1.64 1.76 2jz8A11 LEU 75 HG 0.08 0.01 -0.05 -0.04 1.64 1.63 2jz8A11 LEU 75 HD13 0.09 0.01 -0.26 -0.04 0.93 0.73 2jz8A11 LEU 75 HD23 0.14 -0.01 0.01 -0.04 0.89 0.98 2jz8A11 TYR 76 H 0.29 0.25 0.17 -0.55 8.29 8.45 2jz8A11 TYR 76 HA 0.08 0.07 0.55 -0.75 4.56 4.50 2jz8A11 TYR 76 HB2 0.09 -0.08 -0.45 -0.04 3.06 2.58 2jz8A11 TYR 76 HB3 0.10 0.26 -0.06 -0.04 2.98 3.24 2jz8A11 TYR 76 HD2 0.05 0.02 -0.11 -0.04 7.15 7.06 2jz8A11 TYR 76 HE2 0.01 0.01 -0.10 -0.04 6.85 6.72 2jz8A11 ASN 77 H -0.01 0.21 0.12 -0.55 8.53 8.30 2jz8A11 ASN 77 HA -0.21 0.25 0.92 -0.75 4.76 4.95 2jz8A11 ASN 77 HB2 -0.02 -0.01 0.09 -0.04 2.88 2.90 2jz8A11 ASN 77 HB3 -0.04 0.01 -0.10 -0.04 2.79 2.62 2jz8A11 ASN 77 HD21 0.03 -0.00 -0.08 -0.04 7.03 6.93 2jz8A11 ASN 77 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 2jz8A11 PRO 78 HA -0.24 0.04 0.33 -0.51 4.44 4.06 2jz8A11 PRO 78 HB2 -0.09 0.01 0.01 -0.04 2.28 2.17 2jz8A11 PRO 78 HB3 -0.07 0.02 0.05 -0.04 2.02 1.97 2jz8A11 PRO 78 HG2 -0.14 0.05 0.04 -0.04 2.03 1.94 2jz8A11 PRO 78 HG3 -0.56 0.03 -0.01 -0.04 2.03 1.45 2jz8A11 PRO 78 HD2 -0.20 0.10 0.18 -0.04 3.68 3.72 2jz8A11 PRO 78 HD3 -0.58 0.34 -0.02 -0.04 3.65 3.35 2jz8A11 LYS 79 H -0.08 0.24 -0.12 -0.55 8.42 7.91 2jz8A11 LYS 79 HA 0.01 0.17 0.61 -0.75 4.32 4.36 2jz8A11 LYS 79 HB2 0.03 -0.10 0.03 -0.04 1.87 1.80 2jz8A11 LYS 79 HB3 0.01 0.13 -0.10 -0.04 1.79 1.79 2jz8A11 LYS 79 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 2jz8A11 LYS 79 HG3 0.03 0.00 -0.17 -0.04 1.46 1.28 2jz8A11 LYS 79 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 2jz8A11 LYS 79 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 2jz8A11 LYS 79 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2jz8A11 LYS 79 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2jz8A11 LEU 80 H 0.04 0.17 0.10 -0.55 8.37 8.14 2jz8A11 LEU 80 HA 0.03 0.17 0.30 -0.75 4.35 4.10 2jz8A11 LEU 80 HB2 0.03 0.02 0.12 -0.04 1.64 1.76 2jz8A11 LEU 80 HB3 0.03 0.05 0.04 -0.04 1.64 1.72 2jz8A11 LEU 80 HG 0.07 0.01 -0.22 -0.04 1.64 1.47 2jz8A11 LEU 80 HD13 0.03 0.01 -0.00 -0.04 0.93 0.93 2jz8A11 LEU 80 HD23 0.06 -0.02 0.08 -0.04 0.89 0.96 2jz8A11 GLU 81 H 0.05 0.06 -0.30 -0.55 8.60 7.86 2jz8A11 GLU 81 HA 0.07 0.16 0.43 -0.75 4.29 4.20 2jz8A11 GLU 81 HB2 0.02 -0.02 -0.05 -0.04 2.09 2.00 2jz8A11 GLU 81 HB3 0.15 0.01 0.05 -0.04 1.99 2.15 2jz8A11 GLU 81 HG2 0.03 0.03 0.03 -0.04 2.34 2.40 2jz8A11 GLU 81 HG3 0.08 -0.13 0.03 -0.04 2.34 2.28 2jz8A11 HIS 82 H 0.10 0.53 0.03 -0.55 8.41 8.52 2jz8A11 HIS 82 HA -0.13 0.08 0.46 -0.75 4.63 4.29 2jz8A11 HIS 82 HB2 -0.02 0.06 0.10 -0.04 3.26 3.35 2jz8A11 HIS 82 HB3 -0.01 -0.07 0.09 -0.04 3.20 3.16 2jz8A11 HIS 82 HD2 -0.01 0.02 0.02 -0.04 6.97 6.95 2jz8A11 HIS 82 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 2jz8A11 HIS 83 H 0.15 0.10 -0.07 -0.55 8.41 8.04 2jz8A11 HIS 83 HA -0.13 0.16 0.82 -0.75 4.63 4.73 2jz8A11 HIS 83 HB2 0.05 0.01 0.04 -0.04 3.26 3.32 2jz8A11 HIS 83 HB3 0.03 -0.03 0.11 -0.04 3.20 3.26 2jz8A11 HIS 83 HD2 0.05 0.01 0.00 -0.04 6.97 6.99 2jz8A11 HIS 83 HE1 0.07 -0.03 -0.07 -0.04 7.75 7.67 2jz8A11 HIS 84 H -0.44 0.18 -0.05 -0.55 8.41 7.55 2jz8A11 HIS 84 HA -0.13 0.02 0.29 -0.75 4.63 4.06 2jz8A11 HIS 84 HB2 -0.13 -0.05 0.05 -0.04 3.26 3.09 2jz8A11 HIS 84 HB3 -0.16 0.03 -0.04 -0.04 3.20 2.99 2jz8A11 HIS 84 HD2 -0.09 -0.06 0.05 -0.04 6.97 6.83 2jz8A11 HIS 84 HE1 -0.08 -0.04 0.00 -0.04 7.75 7.59 2jz8A11 HIS 85 H -0.07 0.11 0.20 -0.55 8.41 8.10 2jz8A11 HIS 85 HA -0.12 0.02 0.54 -0.75 4.63 4.32 2jz8A11 HIS 85 HB2 -0.11 0.04 0.05 -0.04 3.26 3.20 2jz8A11 HIS 85 HB3 -0.03 0.02 0.14 -0.04 3.20 3.29 2jz8A11 HIS 85 HD2 -0.10 0.02 -0.06 -0.04 6.97 6.78 2jz8A11 HIS 85 HE1 0.02 -0.02 0.03 -0.04 7.75 7.74 2jz8A11 HIS 86 H -0.38 0.11 0.23 -0.55 8.41 7.82 2jz8A11 HIS 86 HA -0.05 0.19 0.71 -0.75 4.63 4.73 2jz8A11 HIS 86 HB2 0.01 -0.08 0.08 -0.04 3.26 3.23 2jz8A11 HIS 86 HB3 -0.05 0.13 -0.04 -0.04 3.20 3.19 2jz8A11 HIS 86 HD2 -0.14 0.21 0.07 -0.04 6.97 7.06 2jz8A11 HIS 86 HE1 0.05 -0.01 -0.03 -0.04 7.75 7.71 2jz8A11 HIS 87 H 0.26 0.18 0.05 -0.55 8.41 8.36 2jz8A11 HIS 87 HA 0.06 0.25 0.69 -0.75 4.63 4.87 2jz8A11 HIS 87 HB2 0.05 0.00 0.09 -0.04 3.26 3.37 2jz8A11 HIS 87 HB3 0.04 0.02 0.06 -0.04 3.20 3.29 2jz8A11 HIS 87 HD2 0.04 0.00 -0.03 -0.04 6.97 6.94 2jz8A11 HIS 87 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70