============================================================================= 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 -9.729 -6.644 -0.628 -99.200 -91.000 HIS 8 0.900 -9.968 -1.740 -2.586 -99.200 -91.000 PHE 9 1.000 -1.456 3.494 0.517 -99.200 -91.000 TYR 15 0.840 -0.434 12.489 0.358 -99.200 -91.000 PHE 25 1.000 -0.262 -1.136 -1.182 -99.200 -91.000 PHE 34 1.000 4.824 4.382 -12.280 -99.200 -91.000 HIS 36 0.900 5.601 -6.889 -15.543 -99.200 -91.000 HIS 38 0.900 6.551 1.015 -8.723 -99.200 -91.000 PHE 40 1.000 8.416 -7.901 -4.147 -99.200 -91.000 TYR 53 0.840 13.375 2.445 -10.689 -99.200 -91.000 TYR 58 0.840 4.130 2.970 0.738 -99.200 -91.000 TYR 60 0.840 4.198 -1.653 11.503 -99.200 -91.000 TYR 66 0.840 -2.528 -4.887 9.166 -99.200 -91.000 TYR 76 0.840 -9.394 4.512 -7.186 -99.200 -91.000 HIS 82 0.900 -26.467 11.941 -11.728 -99.200 -91.000 HIS 83 0.900 -21.876 11.724 -17.130 -99.200 -91.000 HIS 84 0.900 -24.588 4.479 -13.007 -99.200 -91.000 HIS 85 0.900 -18.495 2.576 -17.675 -99.200 -91.000 HIS 86 0.900 -22.442 5.960 -22.966 -99.200 -91.000 HIS 87 0.900 -25.251 -3.381 -23.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A7 MET 1 HA -0.01 -0.07 0.17 -0.75 4.52 3.85 2jz8A7 MET 1 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.11 2jz8A7 MET 1 HB3 -0.02 -0.02 -0.08 -0.04 2.03 1.87 2jz8A7 MET 1 HG2 -0.00 0.10 -0.30 -0.04 2.63 2.39 2jz8A7 MET 1 HG3 0.00 -0.04 0.00 -0.04 2.56 2.48 2jz8A7 MET 1 HE3 0.02 0.02 -0.02 -0.04 2.10 2.08 2jz8A7 ALA 2 H -0.01 0.10 0.03 -0.55 8.40 7.97 2jz8A7 ALA 2 HA -0.03 0.09 0.73 -0.75 4.34 4.37 2jz8A7 ALA 2 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 2jz8A7 ASP 3 H -0.09 0.23 0.06 -0.55 8.40 8.06 2jz8A7 ASP 3 HA 0.01 0.15 0.67 -0.75 4.63 4.70 2jz8A7 ASP 3 HB2 -0.44 0.02 0.06 -0.04 2.71 2.30 2jz8A7 ASP 3 HB3 -0.12 0.02 -0.01 -0.04 2.70 2.55 2jz8A7 TYR 4 H -0.41 0.25 0.16 -0.55 8.29 7.75 2jz8A7 TYR 4 HA 0.01 0.07 0.64 -0.75 4.56 4.52 2jz8A7 TYR 4 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 2jz8A7 TYR 4 HB3 0.01 0.10 -0.09 -0.04 2.98 2.96 2jz8A7 TYR 4 HD2 0.01 0.13 -0.27 -0.04 7.15 6.98 2jz8A7 TYR 4 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 2jz8A7 ASN 5 H 0.14 0.08 0.17 -0.55 8.53 8.38 2jz8A7 ASN 5 HA 0.05 0.19 0.83 -0.75 4.76 5.07 2jz8A7 ASN 5 HB2 -0.01 -0.00 0.06 -0.04 2.88 2.89 2jz8A7 ASN 5 HB3 0.04 -0.04 0.13 -0.04 2.79 2.88 2jz8A7 ASN 5 HD21 -0.07 0.01 0.04 -0.04 7.03 6.98 2jz8A7 ASN 5 HD22 -0.16 -0.02 0.03 -0.04 7.74 7.55 2jz8A7 ILE 6 H 0.19 -0.09 0.12 -0.55 8.25 7.92 2jz8A7 ILE 6 HA 0.24 0.14 0.56 -0.75 4.18 4.38 2jz8A7 ILE 6 HB 0.14 0.11 0.12 -0.04 1.89 2.22 2jz8A7 ILE 6 HG12 0.15 -0.18 0.15 -0.04 1.49 1.56 2jz8A7 ILE 6 HG13 0.07 0.09 -0.04 -0.04 1.21 1.30 2jz8A7 ILE 6 HG23 0.25 0.04 0.13 -0.04 0.93 1.31 2jz8A7 ILE 6 HD13 0.22 0.02 0.04 -0.04 0.88 1.12 2jz8A7 PRO 7 HA 0.13 0.11 0.39 -0.51 4.44 4.56 2jz8A7 PRO 7 HB2 0.14 0.05 -0.05 -0.04 2.28 2.38 2jz8A7 PRO 7 HB3 0.14 0.02 0.09 -0.04 2.02 2.23 2jz8A7 PRO 7 HG2 0.11 0.03 0.00 -0.04 2.03 2.13 2jz8A7 PRO 7 HG3 0.14 0.22 0.14 -0.04 2.03 2.49 2jz8A7 PRO 7 HD2 0.08 0.04 0.13 -0.04 3.68 3.88 2jz8A7 PRO 7 HD3 0.18 0.10 0.31 -0.04 3.65 4.19 2jz8A7 HIS 8 H 0.22 0.12 0.10 -0.55 8.41 8.31 2jz8A7 HIS 8 HA 0.12 0.10 0.77 -0.75 4.63 4.87 2jz8A7 HIS 8 HB2 0.07 -0.08 0.03 -0.04 3.26 3.24 2jz8A7 HIS 8 HB3 0.14 0.19 0.10 -0.04 3.20 3.58 2jz8A7 HIS 8 HD2 0.11 -0.04 0.02 -0.04 6.97 7.02 2jz8A7 HIS 8 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.66 2jz8A7 PHE 9 H 0.37 0.13 0.18 -0.55 8.34 8.47 2jz8A7 PHE 9 HA 0.05 0.30 0.73 -0.75 4.62 4.94 2jz8A7 PHE 9 HB2 -0.32 0.03 0.03 -0.04 3.15 2.85 2jz8A7 PHE 9 HB3 0.17 0.04 0.06 -0.04 3.06 3.28 2jz8A7 PHE 9 HD2 -0.02 0.14 0.00 -0.04 7.28 7.36 2jz8A7 PHE 9 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.37 2jz8A7 PHE 9 HZ 0.09 0.01 -0.05 -0.04 7.32 7.33 2jz8A7 GLN 10 H -0.50 0.22 0.12 -0.55 8.47 7.77 2jz8A7 GLN 10 HA 0.08 0.15 0.74 -0.75 4.36 4.57 2jz8A7 GLN 10 HB2 -0.20 0.07 -0.04 -0.04 2.15 1.94 2jz8A7 GLN 10 HB3 0.00 -0.01 0.06 -0.04 2.02 2.02 2jz8A7 GLN 10 HG2 -0.04 -0.06 -0.85 -0.04 2.40 1.41 2jz8A7 GLN 10 HG3 -0.04 -0.01 -0.17 -0.04 2.39 2.13 2jz8A7 GLN 10 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 2jz8A7 GLN 10 HE22 0.01 0.04 -0.04 -0.04 7.69 7.66 2jz8A7 ASN 11 H 0.04 0.11 0.10 -0.55 8.53 8.23 2jz8A7 ASN 11 HA 0.20 0.23 0.65 -0.75 4.76 5.09 2jz8A7 ASN 11 HB2 0.02 0.02 0.09 -0.04 2.88 2.97 2jz8A7 ASN 11 HB3 0.08 0.01 0.09 -0.04 2.79 2.93 2jz8A7 ASN 11 HD21 -0.09 0.03 0.05 -0.04 7.03 6.98 2jz8A7 ASN 11 HD22 -0.17 -0.05 0.00 -0.04 7.74 7.49 2jz8A7 ASP 12 H 0.22 0.21 0.17 -0.55 8.40 8.45 2jz8A7 ASP 12 HA 0.23 0.10 0.24 -0.75 4.63 4.45 2jz8A7 ASP 12 HB2 0.11 0.04 0.03 -0.04 2.71 2.85 2jz8A7 ASP 12 HB3 0.13 0.04 -0.11 -0.04 2.70 2.73 2jz8A7 LEU 13 H 0.09 0.01 -0.34 -0.55 8.37 7.58 2jz8A7 LEU 13 HA 0.02 0.18 0.10 -0.75 4.35 3.89 2jz8A7 LEU 13 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.56 2jz8A7 LEU 13 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 2jz8A7 LEU 13 HG 0.15 -0.11 0.04 -0.04 1.64 1.68 2jz8A7 LEU 13 HD13 0.11 0.01 0.02 -0.04 0.93 1.03 2jz8A7 LEU 13 HD23 0.06 0.04 -0.01 -0.04 0.89 0.93 2jz8A7 GLY 14 H -0.01 0.28 -0.88 -0.55 8.43 7.28 2jz8A7 GLY 14 HA2 -0.29 0.05 0.61 -0.51 4.01 3.87 2jz8A7 GLY 14 HA3 -0.30 -0.01 0.27 -0.51 4.01 3.46 2jz8A7 TYR 15 H 0.02 0.39 0.07 -0.55 8.29 8.22 2jz8A7 TYR 15 HA -0.02 0.11 0.79 -0.75 4.56 4.69 2jz8A7 TYR 15 HB2 -0.04 -0.01 -0.09 -0.04 3.06 2.89 2jz8A7 TYR 15 HB3 -0.04 -0.02 0.01 -0.04 2.98 2.89 2jz8A7 TYR 15 HD2 -0.03 -0.04 -0.04 -0.04 7.15 7.00 2jz8A7 TYR 15 HE2 -0.05 -0.05 -0.04 -0.04 6.85 6.68 2jz8A7 LYS 16 H 0.07 0.14 0.09 -0.55 8.42 8.17 2jz8A7 LYS 16 HA 0.01 0.68 0.38 -0.75 4.32 4.64 2jz8A7 LYS 16 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 2jz8A7 LYS 16 HB3 -0.00 -0.12 0.02 -0.04 1.79 1.65 2jz8A7 LYS 16 HG2 0.00 0.25 0.03 -0.04 1.46 1.71 2jz8A7 LYS 16 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 2jz8A7 LYS 16 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 2jz8A7 LYS 16 HD3 -0.00 -0.07 0.02 -0.04 1.68 1.58 2jz8A7 LYS 16 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.89 2jz8A7 LYS 16 HE3 -0.00 0.09 0.01 -0.04 2.99 3.04 2jz8A7 ILE 17 H 0.04 0.12 -0.39 -0.55 8.25 7.48 2jz8A7 ILE 17 HA -0.07 0.06 0.54 -0.75 4.18 3.96 2jz8A7 ILE 17 HB -0.02 -0.03 0.05 -0.04 1.89 1.85 2jz8A7 ILE 17 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 2jz8A7 ILE 17 HG13 -0.01 -0.12 -0.53 -0.04 1.21 0.51 2jz8A7 ILE 17 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 2jz8A7 ILE 17 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 2jz8A7 ILE 18 H -0.22 0.38 -0.49 -0.55 8.25 7.37 2jz8A7 ILE 18 HA -0.10 0.11 0.93 -0.75 4.18 4.36 2jz8A7 ILE 18 HB -0.79 0.14 -0.03 -0.04 1.89 1.17 2jz8A7 ILE 18 HG12 -0.09 -0.03 -0.38 -0.04 1.49 0.95 2jz8A7 ILE 18 HG13 0.05 -0.02 -0.08 -0.04 1.21 1.12 2jz8A7 ILE 18 HG23 0.25 -0.03 -0.26 -0.04 0.93 0.85 2jz8A7 ILE 18 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 2jz8A7 GLU 19 H -0.06 0.13 0.14 -0.55 8.60 8.26 2jz8A7 GLU 19 HA -0.01 0.17 0.96 -0.75 4.29 4.66 2jz8A7 GLU 19 HB2 -0.05 -0.07 0.19 -0.04 2.09 2.12 2jz8A7 GLU 19 HB3 -0.05 0.05 0.09 -0.04 1.99 2.03 2jz8A7 GLU 19 HG2 -0.05 -0.03 -0.10 -0.04 2.34 2.12 2jz8A7 GLU 19 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 2jz8A7 ILE 20 H -0.01 0.70 0.38 -0.55 8.25 8.77 2jz8A7 ILE 20 HA -0.01 0.17 0.85 -0.75 4.18 4.44 2jz8A7 ILE 20 HB -0.05 -0.19 0.10 -0.04 1.89 1.71 2jz8A7 ILE 20 HG12 0.15 0.02 -0.16 -0.04 1.49 1.46 2jz8A7 ILE 20 HG13 0.08 0.01 -0.21 -0.04 1.21 1.05 2jz8A7 ILE 20 HG23 0.13 -0.00 -0.24 -0.04 0.93 0.77 2jz8A7 ILE 20 HD13 0.03 0.01 -0.16 -0.04 0.88 0.72 2jz8A7 GLY 21 H -0.14 0.26 0.13 -0.55 8.43 8.14 2jz8A7 GLY 21 HA2 -0.56 0.22 0.77 -0.51 4.01 3.93 2jz8A7 GLY 21 HA3 -0.27 -0.04 0.06 -0.51 4.01 3.25 2jz8A7 VAL 22 H -0.14 0.11 -0.13 -0.55 8.24 7.52 2jz8A7 VAL 22 HA -0.96 0.17 0.88 -0.75 4.13 3.46 2jz8A7 VAL 22 HB -0.07 -0.03 0.09 -0.04 2.12 2.06 2jz8A7 VAL 22 HG13 -0.31 0.01 -0.04 -0.04 0.97 0.59 2jz8A7 VAL 22 HG23 -0.14 -0.01 -0.11 -0.04 0.95 0.66 2jz8A7 LYS 23 H 0.12 0.15 0.14 -0.55 8.42 8.27 2jz8A7 LYS 23 HA 0.00 0.23 0.65 -0.75 4.32 4.45 2jz8A7 LYS 23 HB2 0.15 -0.01 0.06 -0.04 1.87 2.04 2jz8A7 LYS 23 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2jz8A7 LYS 23 HG2 -0.28 0.07 -0.09 -0.04 1.46 1.12 2jz8A7 LYS 23 HG3 0.10 0.01 -0.14 -0.04 1.46 1.38 2jz8A7 LYS 23 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 2jz8A7 LYS 23 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 2jz8A7 LYS 23 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2jz8A7 LYS 23 HE3 -0.24 0.03 -0.05 -0.04 2.99 2.69 2jz8A7 GLU 24 H 0.11 0.10 -0.04 -0.55 8.60 8.23 2jz8A7 GLU 24 HA 0.05 0.16 0.93 -0.75 4.29 4.68 2jz8A7 GLU 24 HB2 0.06 0.02 -0.02 -0.04 2.09 2.11 2jz8A7 GLU 24 HB3 0.06 0.03 -0.13 -0.04 1.99 1.91 2jz8A7 GLU 24 HG2 0.16 -0.11 0.05 -0.04 2.34 2.40 2jz8A7 GLU 24 HG3 0.13 0.03 0.04 -0.04 2.34 2.50 2jz8A7 PHE 25 H 0.05 0.46 0.09 -0.55 8.34 8.39 2jz8A7 PHE 25 HA -0.07 0.04 0.38 -0.75 4.62 4.22 2jz8A7 PHE 25 HB2 -0.18 0.12 -0.03 -0.04 3.15 3.03 2jz8A7 PHE 25 HB3 -0.32 0.03 -0.09 -0.04 3.06 2.63 2jz8A7 PHE 25 HD2 -0.36 0.00 -0.09 -0.04 7.28 6.80 2jz8A7 PHE 25 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.18 2jz8A7 PHE 25 HZ 0.11 -0.07 0.00 -0.04 7.32 7.32 2jz8A7 MET 26 H -0.62 0.21 0.06 -0.55 8.47 7.57 2jz8A7 MET 26 HA -0.26 -0.01 1.01 -0.75 4.52 4.51 2jz8A7 MET 26 HB2 -0.12 -0.05 -0.03 -0.04 2.15 1.92 2jz8A7 MET 26 HB3 -0.24 0.01 0.01 -0.04 2.03 1.77 2jz8A7 MET 26 HG2 -0.09 0.18 -0.43 -0.04 2.63 2.25 2jz8A7 MET 26 HG3 0.03 -0.10 -0.18 -0.04 2.56 2.27 2jz8A7 MET 26 HE3 0.09 0.04 -0.06 -0.04 2.10 2.14 2jz8A7 CYS 27 H -0.22 0.42 -0.06 -0.55 8.50 8.09 2jz8A7 CYS 27 HA -0.03 0.00 0.28 -0.75 4.58 4.07 2jz8A7 CYS 27 HB2 0.11 0.07 0.07 -0.04 2.97 3.17 2jz8A7 CYS 27 HB3 0.08 -0.06 -0.05 -0.04 2.97 2.90 2jz8A7 VAL 28 H 0.19 0.15 0.17 -0.55 8.24 8.20 2jz8A7 VAL 28 HA 0.05 0.10 0.66 -0.75 4.13 4.19 2jz8A7 VAL 28 HB 0.11 0.10 0.05 -0.04 2.12 2.34 2jz8A7 VAL 28 HG13 0.33 -0.01 -0.08 -0.04 0.97 1.17 2jz8A7 VAL 28 HG23 0.09 -0.02 -0.13 -0.04 0.95 0.86 2jz8A7 GLY 29 H 0.08 0.20 0.04 -0.55 8.43 8.21 2jz8A7 GLY 29 HA2 0.05 0.16 0.83 -0.51 4.01 4.55 2jz8A7 GLY 29 HA3 0.04 0.04 0.29 -0.51 4.01 3.86 2jz8A7 ALA 30 H -0.01 0.16 -0.18 -0.55 8.40 7.81 2jz8A7 ALA 30 HA -0.03 0.13 0.41 -0.75 4.34 4.10 2jz8A7 ALA 30 HB3 -0.11 0.00 0.00 -0.04 1.41 1.27 2jz8A7 THR 31 H -0.10 0.03 -0.08 -0.55 8.28 7.59 2jz8A7 THR 31 HA -0.08 0.11 0.64 -0.75 4.39 4.30 2jz8A7 THR 31 HB -0.08 0.06 0.03 -0.04 4.32 4.29 2jz8A7 THR 31 HG23 -0.08 -0.00 -0.03 -0.04 1.22 1.06 2jz8A7 GLN 32 H -0.10 0.23 0.09 -0.55 8.47 8.14 2jz8A7 GLN 32 HA -0.13 0.03 0.35 -0.75 4.36 3.86 2jz8A7 GLN 32 HB2 -0.11 -0.09 -0.20 -0.04 2.15 1.71 2jz8A7 GLN 32 HB3 -0.23 0.13 0.23 -0.04 2.02 2.11 2jz8A7 GLN 32 HG2 -0.10 -0.01 0.01 -0.04 2.40 2.26 2jz8A7 GLN 32 HG3 -0.09 -0.04 -0.02 -0.04 2.39 2.20 2jz8A7 GLN 32 HE21 -0.13 -0.03 -0.13 -0.04 6.97 6.64 2jz8A7 GLN 32 HE22 -0.14 0.06 -0.22 -0.04 7.69 7.35 2jz8A7 PRO 33 HA -0.25 0.01 0.33 -0.51 4.44 4.03 2jz8A7 PRO 33 HB2 -0.02 0.02 -0.08 -0.04 2.28 2.15 2jz8A7 PRO 33 HB3 -0.05 0.18 0.07 -0.04 2.02 2.18 2jz8A7 PRO 33 HG2 -0.06 -0.05 0.11 -0.04 2.03 1.99 2jz8A7 PRO 33 HG3 -0.05 0.04 0.07 -0.04 2.03 2.04 2jz8A7 PRO 33 HD2 -0.10 0.04 0.19 -0.04 3.68 3.77 2jz8A7 PRO 33 HD3 -0.09 0.19 0.10 -0.04 3.65 3.81 2jz8A7 PHE 34 H -0.10 0.13 0.05 -0.55 8.34 7.86 2jz8A7 PHE 34 HA -0.01 0.08 0.40 -0.75 4.62 4.34 2jz8A7 PHE 34 HB2 0.03 0.01 0.09 -0.04 3.15 3.24 2jz8A7 PHE 34 HB3 -0.03 -0.01 0.18 -0.04 3.06 3.17 2jz8A7 PHE 34 HD2 -0.17 -0.04 0.01 -0.04 7.28 7.03 2jz8A7 PHE 34 HE2 -0.10 -0.08 0.02 -0.04 7.38 7.17 2jz8A7 PHE 34 HZ -0.07 -0.07 0.04 -0.04 7.32 7.18 2jz8A7 ASP 35 H 0.03 0.43 -0.87 -0.55 8.40 7.45 2jz8A7 ASP 35 HA 0.06 -0.11 0.31 -0.75 4.63 4.14 2jz8A7 ASP 35 HB2 0.08 -0.05 -0.06 -0.04 2.71 2.65 2jz8A7 ASP 35 HB3 0.14 0.20 0.37 -0.04 2.70 3.38 2jz8A7 HIS 36 H -0.00 -0.01 0.03 -0.55 8.41 7.88 2jz8A7 HIS 36 HA 0.03 -0.04 0.30 -0.75 4.63 4.16 2jz8A7 HIS 36 HB2 0.06 0.38 0.33 -0.04 3.26 3.99 2jz8A7 HIS 36 HB3 0.04 0.03 0.22 -0.04 3.20 3.44 2jz8A7 HIS 36 HD2 0.02 -0.00 0.04 -0.04 6.97 6.98 2jz8A7 HIS 36 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 2jz8A7 PRO 37 HA 0.11 -0.04 0.64 -0.51 4.44 4.63 2jz8A7 PRO 37 HB2 0.07 0.12 -0.05 -0.04 2.28 2.38 2jz8A7 PRO 37 HB3 0.05 -0.03 0.08 -0.04 2.02 2.07 2jz8A7 PRO 37 HG2 0.05 0.03 0.05 -0.04 2.03 2.12 2jz8A7 PRO 37 HG3 0.05 0.01 0.05 -0.04 2.03 2.09 2jz8A7 PRO 37 HD2 0.18 0.12 0.21 -0.04 3.68 4.15 2jz8A7 PRO 37 HD3 0.07 0.05 0.10 -0.04 3.65 3.83 2jz8A7 HIS 38 H 0.20 0.11 0.03 -0.55 8.41 8.21 2jz8A7 HIS 38 HA 0.12 0.21 0.21 -0.75 4.63 4.41 2jz8A7 HIS 38 HB2 0.25 -0.07 -0.10 -0.04 3.26 3.31 2jz8A7 HIS 38 HB3 0.10 -0.01 -0.08 -0.04 3.20 3.16 2jz8A7 HIS 38 HD2 0.10 0.13 -0.02 -0.04 6.97 7.14 2jz8A7 HIS 38 HE1 -0.03 0.23 -0.17 -0.04 7.75 7.73 2jz8A7 ILE 39 H -0.90 0.10 0.10 -0.55 8.25 7.00 2jz8A7 ILE 39 HA -0.16 0.11 0.21 -0.75 4.18 3.59 2jz8A7 ILE 39 HB -0.46 -0.03 0.13 -0.04 1.89 1.49 2jz8A7 ILE 39 HG12 -0.81 -0.03 0.03 -0.04 1.49 0.65 2jz8A7 ILE 39 HG13 -0.28 0.02 0.03 -0.04 1.21 0.93 2jz8A7 ILE 39 HG23 -0.40 0.03 -0.03 -0.04 0.93 0.48 2jz8A7 ILE 39 HD13 -0.15 0.02 -0.05 -0.04 0.88 0.67 2jz8A7 PHE 40 H -0.04 0.14 0.19 -0.55 8.34 8.08 2jz8A7 PHE 40 HA -0.18 -0.07 0.62 -0.75 4.62 4.24 2jz8A7 PHE 40 HB2 -0.10 -0.02 -0.04 -0.04 3.15 2.95 2jz8A7 PHE 40 HB3 -0.10 0.06 0.09 -0.04 3.06 3.06 2jz8A7 PHE 40 HD2 -0.07 -0.00 -0.00 -0.04 7.28 7.16 2jz8A7 PHE 40 HE2 -0.05 0.01 0.02 -0.04 7.38 7.33 2jz8A7 PHE 40 HZ -0.04 0.01 0.02 -0.04 7.32 7.27 2jz8A7 ILE 41 H -0.07 0.63 0.38 -0.55 8.25 8.64 2jz8A7 ILE 41 HA -0.12 0.18 0.96 -0.75 4.18 4.45 2jz8A7 ILE 41 HB -0.19 0.05 0.17 -0.04 1.89 1.88 2jz8A7 ILE 41 HG12 -0.10 0.07 -0.21 -0.04 1.49 1.21 2jz8A7 ILE 41 HG13 -0.14 0.07 -0.26 -0.04 1.21 0.84 2jz8A7 ILE 41 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.62 2jz8A7 ILE 41 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.61 2jz8A7 ASP 42 H 0.05 0.23 -0.00 -0.55 8.40 8.13 2jz8A7 ASP 42 HA 0.04 0.17 0.98 -0.75 4.63 5.06 2jz8A7 ASP 42 HB2 0.05 -0.01 0.11 -0.04 2.71 2.82 2jz8A7 ASP 42 HB3 0.14 0.02 0.07 -0.04 2.70 2.88 2jz8A7 MET 43 H 0.01 0.76 0.28 -0.55 8.47 8.97 2jz8A7 MET 43 HA -0.01 0.18 0.86 -0.75 4.52 4.80 2jz8A7 MET 43 HB2 -0.07 -0.03 0.18 -0.04 2.15 2.19 2jz8A7 MET 43 HB3 -0.05 0.08 0.22 -0.04 2.03 2.24 2jz8A7 MET 43 HG2 0.02 -0.03 -0.27 -0.04 2.63 2.30 2jz8A7 MET 43 HG3 0.01 0.02 -0.18 -0.04 2.56 2.37 2jz8A7 MET 43 HE3 0.11 -0.04 -0.12 -0.04 2.10 2.01 2jz8A7 GLY 44 H -0.00 0.04 -0.39 -0.55 8.43 7.53 2jz8A7 GLY 44 HA2 -0.03 0.21 0.74 -0.51 4.01 4.42 2jz8A7 GLY 44 HA3 -0.01 0.00 0.28 -0.51 4.01 3.77 2jz8A7 SER 45 H -0.00 0.10 -0.26 -0.55 8.46 7.75 2jz8A7 SER 45 HA -0.00 0.19 0.82 -0.75 4.49 4.74 2jz8A7 SER 45 HB2 0.02 -0.05 0.01 -0.04 3.95 3.88 2jz8A7 SER 45 HB3 -0.01 0.09 0.07 -0.04 3.93 4.04 2jz8A7 THR 46 H -0.01 0.11 -0.07 -0.55 8.28 7.76 2jz8A7 THR 46 HA -0.01 0.14 0.64 -0.75 4.39 4.41 2jz8A7 THR 46 HB 0.00 -0.05 -0.13 -0.04 4.32 4.10 2jz8A7 THR 46 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17 2jz8A7 ASP 47 H 0.00 0.15 0.13 -0.55 8.40 8.13 2jz8A7 ASP 47 HA -0.00 0.20 0.68 -0.75 4.63 4.75 2jz8A7 ASP 47 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 2jz8A7 ASP 47 HB3 0.05 0.04 0.11 -0.04 2.70 2.85 2jz8A7 GLU 48 H 0.02 0.03 -0.09 -0.55 8.60 8.02 2jz8A7 GLU 48 HA 0.07 0.29 0.83 -0.75 4.29 4.73 2jz8A7 GLU 48 HB2 0.03 0.01 -0.07 -0.04 2.09 2.02 2jz8A7 GLU 48 HB3 0.04 0.04 -0.00 -0.04 1.99 2.03 2jz8A7 GLU 48 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 2jz8A7 GLU 48 HG3 0.01 -0.01 0.16 -0.04 2.34 2.46 2jz8A7 LYS 49 H 0.09 0.75 0.13 -0.55 8.42 8.82 2jz8A7 LYS 49 HA 0.02 0.11 0.99 -0.75 4.32 4.69 2jz8A7 LYS 49 HB2 0.02 -0.00 -0.12 -0.04 1.87 1.72 2jz8A7 LYS 49 HB3 0.03 0.00 0.01 -0.04 1.79 1.80 2jz8A7 LYS 49 HG2 -0.03 0.15 -0.05 -0.04 1.46 1.50 2jz8A7 LYS 49 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 2jz8A7 LYS 49 HD2 -0.03 0.24 0.02 -0.04 1.69 1.88 2jz8A7 LYS 49 HD3 -0.07 -0.08 0.02 -0.04 1.68 1.51 2jz8A7 LYS 49 HE2 -0.13 0.03 0.06 -0.04 2.99 2.91 2jz8A7 LYS 49 HE3 -0.07 -0.05 0.06 -0.04 2.99 2.89 2jz8A7 ILE 50 H 0.02 0.17 0.12 -0.55 8.25 8.01 2jz8A7 ILE 50 HA 0.10 -0.05 0.65 -0.75 4.18 4.13 2jz8A7 ILE 50 HB 0.01 0.05 0.05 -0.04 1.89 1.96 2jz8A7 ILE 50 HG12 0.01 0.05 -0.10 -0.04 1.49 1.41 2jz8A7 ILE 50 HG13 0.01 -0.14 0.17 -0.04 1.21 1.21 2jz8A7 ILE 50 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 2jz8A7 ILE 50 HD13 -0.02 0.03 0.02 -0.04 0.88 0.87 2jz8A7 CYS 51 H 0.13 -0.02 0.05 -0.55 8.50 8.11 2jz8A7 CYS 51 HA 0.05 0.31 0.85 -0.75 4.58 5.03 2jz8A7 CYS 51 HB2 0.38 0.08 0.00 -0.04 2.97 3.39 2jz8A7 CYS 51 HB3 0.21 -0.13 0.08 -0.04 2.97 3.09 2jz8A7 PRO 52 HA -0.14 -0.03 0.39 -0.51 4.44 4.16 2jz8A7 PRO 52 HB2 0.03 0.07 0.01 -0.04 2.28 2.34 2jz8A7 PRO 52 HB3 -0.24 0.02 0.08 -0.04 2.02 1.84 2jz8A7 PRO 52 HG2 -0.09 0.06 0.07 -0.04 2.03 2.03 2jz8A7 PRO 52 HG3 -0.09 0.04 0.04 -0.04 2.03 1.97 2jz8A7 PRO 52 HD2 -0.10 0.08 0.19 -0.04 3.68 3.82 2jz8A7 PRO 52 HD3 -0.05 0.56 0.28 -0.04 3.65 4.40 2jz8A7 TYR 53 H -0.30 0.12 0.17 -0.55 8.29 7.73 2jz8A7 TYR 53 HA -0.07 0.02 0.31 -0.75 4.56 4.07 2jz8A7 TYR 53 HB2 0.06 0.25 0.12 -0.04 3.06 3.45 2jz8A7 TYR 53 HB3 -0.14 0.02 0.20 -0.04 2.98 3.01 2jz8A7 TYR 53 HD2 -0.02 0.06 -0.14 -0.04 7.15 7.01 2jz8A7 TYR 53 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 2jz8A7 CYS 54 H -0.01 -0.02 -0.25 -0.55 8.50 7.67 2jz8A7 CYS 54 HA -0.12 0.16 0.67 -0.75 4.58 4.54 2jz8A7 CYS 54 HB2 0.12 0.03 -0.14 -0.04 2.97 2.93 2jz8A7 CYS 54 HB3 0.05 -0.01 -0.17 -0.04 2.97 2.80 2jz8A7 SER 55 H 0.02 0.53 0.20 -0.55 8.46 8.66 2jz8A7 SER 55 HA -0.00 -0.15 0.48 -0.75 4.49 4.07 2jz8A7 SER 55 HB2 -0.01 0.31 0.48 -0.04 3.95 4.69 2jz8A7 SER 55 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 2jz8A7 THR 56 H -0.00 -0.09 0.22 -0.55 8.28 7.86 2jz8A7 THR 56 HA -0.06 0.26 0.39 -0.75 4.39 4.22 2jz8A7 THR 56 HB 0.02 -0.11 0.01 -0.04 4.32 4.20 2jz8A7 THR 56 HG23 -0.06 0.10 0.08 -0.04 1.22 1.30 2jz8A7 LEU 57 H -0.05 0.56 0.20 -0.55 8.37 8.54 2jz8A7 LEU 57 HA 0.02 -0.13 0.24 -0.75 4.35 3.73 2jz8A7 LEU 57 HB2 -0.02 0.05 0.22 -0.04 1.64 1.85 2jz8A7 LEU 57 HB3 -0.03 0.00 0.18 -0.04 1.64 1.75 2jz8A7 LEU 57 HG 0.01 -0.08 -0.11 -0.04 1.64 1.42 2jz8A7 LEU 57 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 2jz8A7 LEU 57 HD23 0.02 0.04 -0.45 -0.04 0.89 0.47 2jz8A7 TYR 58 H 0.21 0.29 0.14 -0.55 8.29 8.39 2jz8A7 TYR 58 HA 0.02 0.51 0.84 -0.75 4.56 5.19 2jz8A7 TYR 58 HB2 0.02 0.10 0.22 -0.04 3.06 3.35 2jz8A7 TYR 58 HB3 -0.00 -0.04 -0.04 -0.04 2.98 2.87 2jz8A7 TYR 58 HD2 -0.03 -0.04 -0.08 -0.04 7.15 6.96 2jz8A7 TYR 58 HE2 -0.23 -0.08 -0.06 -0.04 6.85 6.43 2jz8A7 ARG 59 H 0.06 0.61 0.46 -0.55 8.46 9.04 2jz8A7 ARG 59 HA 0.09 0.15 1.13 -0.75 4.34 4.95 2jz8A7 ARG 59 HB2 0.03 -0.04 -0.08 -0.04 1.90 1.77 2jz8A7 ARG 59 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 2jz8A7 ARG 59 HG2 0.05 0.20 -0.03 -0.04 1.67 1.85 2jz8A7 ARG 59 HG3 0.04 -0.05 0.06 -0.04 1.67 1.69 2jz8A7 ARG 59 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 2jz8A7 ARG 59 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 2jz8A7 TYR 60 H 0.16 0.50 0.35 -0.55 8.29 8.75 2jz8A7 TYR 60 HA -0.01 0.30 0.84 -0.75 4.56 4.93 2jz8A7 TYR 60 HB2 -0.00 0.03 0.09 -0.04 3.06 3.14 2jz8A7 TYR 60 HB3 0.00 -0.03 0.18 -0.04 2.98 3.09 2jz8A7 TYR 60 HD2 -0.02 0.03 -0.25 -0.04 7.15 6.86 2jz8A7 TYR 60 HE2 -0.05 -0.06 -0.40 -0.04 6.85 6.30 2jz8A7 ASP 61 H -0.55 0.47 0.31 -0.55 8.40 8.07 2jz8A7 ASP 61 HA -0.05 0.21 0.84 -0.75 4.63 4.88 2jz8A7 ASP 61 HB2 -0.08 0.07 -0.11 -0.04 2.71 2.56 2jz8A7 ASP 61 HB3 -0.14 -0.03 0.08 -0.04 2.70 2.56 2jz8A7 PRO 62 HA -0.01 0.12 0.38 -0.51 4.44 4.43 2jz8A7 PRO 62 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 2jz8A7 PRO 62 HB3 0.08 0.03 0.11 -0.04 2.02 2.20 2jz8A7 PRO 62 HG2 0.00 0.00 0.07 -0.04 2.03 2.07 2jz8A7 PRO 62 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2jz8A7 PRO 62 HD2 -0.01 0.10 0.26 -0.04 3.68 3.98 2jz8A7 PRO 62 HD3 0.08 0.18 0.13 -0.04 3.65 4.00 2jz8A7 SER 63 H -0.07 0.03 -0.35 -0.55 8.46 7.53 2jz8A7 SER 63 HA -0.03 0.12 0.52 -0.75 4.49 4.35 2jz8A7 SER 63 HB2 -0.03 -0.03 0.04 -0.04 3.95 3.89 2jz8A7 SER 63 HB3 -0.05 -0.01 -0.03 -0.04 3.93 3.80 2jz8A7 LEU 64 H -0.15 0.24 -0.36 -0.55 8.37 7.55 2jz8A7 LEU 64 HA -0.08 0.07 0.57 -0.75 4.35 4.17 2jz8A7 LEU 64 HB2 -0.27 0.19 -0.02 -0.04 1.64 1.50 2jz8A7 LEU 64 HB3 -0.14 -0.06 -0.10 -0.04 1.64 1.30 2jz8A7 LEU 64 HG -0.11 -0.16 -0.11 -0.04 1.64 1.21 2jz8A7 LEU 64 HD13 -0.11 0.09 -0.12 -0.04 0.93 0.74 2jz8A7 LEU 64 HD23 -0.06 0.01 -0.21 -0.04 0.89 0.58 2jz8A7 SER 65 H -0.07 0.15 0.09 -0.55 8.46 8.08 2jz8A7 SER 65 HA -0.02 0.30 0.76 -0.75 4.49 4.77 2jz8A7 SER 65 HB2 0.03 -0.08 -0.06 -0.04 3.95 3.81 2jz8A7 SER 65 HB3 0.10 -0.10 0.16 -0.04 3.93 4.04 2jz8A7 TYR 66 H 0.29 0.17 0.18 -0.55 8.29 8.39 2jz8A7 TYR 66 HA 0.04 0.13 0.35 -0.75 4.56 4.33 2jz8A7 TYR 66 HB2 0.04 -0.03 0.14 -0.04 3.06 3.17 2jz8A7 TYR 66 HB3 0.05 0.10 0.09 -0.04 2.98 3.18 2jz8A7 TYR 66 HD2 0.06 -0.00 0.07 -0.04 7.15 7.24 2jz8A7 TYR 66 HE2 0.08 -0.02 0.08 -0.04 6.85 6.95 2jz8A7 ASN 67 H 0.12 0.00 -0.19 -0.55 8.53 7.91 2jz8A7 ASN 67 HA 0.09 0.16 0.56 -0.75 4.76 4.82 2jz8A7 ASN 67 HB2 0.05 0.02 0.12 -0.04 2.88 3.03 2jz8A7 ASN 67 HB3 0.07 -0.01 0.07 -0.04 2.79 2.87 2jz8A7 ASN 67 HD21 0.03 0.01 -0.20 -0.04 7.03 6.83 2jz8A7 ASN 67 HD22 0.02 -0.00 -0.15 -0.04 7.74 7.57 2jz8A7 GLN 68 H 0.04 0.26 -0.59 -0.55 8.47 7.63 2jz8A7 GLN 68 HA 0.02 0.16 0.63 -0.75 4.36 4.41 2jz8A7 GLN 68 HB2 -0.01 -0.14 0.07 -0.04 2.15 2.02 2jz8A7 GLN 68 HB3 0.00 0.08 -0.17 -0.04 2.02 1.89 2jz8A7 GLN 68 HG2 0.00 -0.13 -0.16 -0.04 2.40 2.07 2jz8A7 GLN 68 HG3 -0.03 0.00 -0.16 -0.04 2.39 2.16 2jz8A7 GLN 68 HE21 -0.01 -0.09 -0.09 -0.04 6.97 6.75 2jz8A7 GLN 68 HE22 -0.01 0.10 -0.03 -0.04 7.69 7.71 2jz8A7 THR 69 H -0.01 0.08 0.02 -0.55 8.28 7.83 2jz8A7 THR 69 HA -0.01 -0.02 0.63 -0.75 4.39 4.24 2jz8A7 THR 69 HB 0.14 0.13 -0.03 -0.04 4.32 4.51 2jz8A7 THR 69 HG23 -0.02 0.00 0.00 -0.04 1.22 1.17 2jz8A7 ASN 70 H -0.04 0.08 0.17 -0.55 8.53 8.19 2jz8A7 ASN 70 HA -0.06 0.17 0.82 -0.75 4.76 4.94 2jz8A7 ASN 70 HB2 -0.13 0.01 0.13 -0.04 2.88 2.85 2jz8A7 ASN 70 HB3 -0.03 0.32 -0.10 -0.04 2.79 2.93 2jz8A7 ASN 70 HD21 -0.29 0.17 -0.22 -0.04 7.03 6.64 2jz8A7 ASN 70 HD22 -0.37 0.30 -0.19 -0.04 7.74 7.44 2jz8A7 PRO 71 HA -0.07 -0.02 0.53 -0.51 4.44 4.37 2jz8A7 PRO 71 HB2 -0.10 0.06 0.10 -0.04 2.28 2.30 2jz8A7 PRO 71 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 2jz8A7 PRO 71 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 2jz8A7 PRO 71 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 2jz8A7 PRO 71 HD2 -0.12 0.13 0.22 -0.04 3.68 3.87 2jz8A7 PRO 71 HD3 -0.07 0.14 0.20 -0.04 3.65 3.87 2jz8A7 THR 72 H -0.06 0.06 0.17 -0.55 8.28 7.90 2jz8A7 THR 72 HA -0.04 -0.04 0.40 -0.75 4.39 3.96 2jz8A7 THR 72 HB -0.14 0.24 0.46 -0.04 4.32 4.83 2jz8A7 THR 72 HG23 0.03 0.00 -0.02 -0.04 1.22 1.18 2jz8A7 GLY 73 H -0.05 0.02 0.11 -0.55 8.43 7.97 2jz8A7 GLY 73 HA2 -0.09 -0.03 0.28 -0.51 4.01 3.66 2jz8A7 GLY 73 HA3 -0.05 0.00 0.30 -0.51 4.01 3.76 2jz8A7 CYS 74 H -0.20 0.11 0.09 -0.55 8.50 7.96 2jz8A7 CYS 74 HA -0.06 0.18 0.89 -0.75 4.58 4.84 2jz8A7 CYS 74 HB2 -0.18 -0.08 0.05 -0.04 2.97 2.71 2jz8A7 CYS 74 HB3 0.10 0.12 0.02 -0.04 2.97 3.16 2jz8A7 LEU 75 H -0.05 0.32 -0.02 -0.55 8.37 8.08 2jz8A7 LEU 75 HA -0.05 0.22 0.94 -0.75 4.35 4.71 2jz8A7 LEU 75 HB2 0.01 -0.06 -0.02 -0.04 1.64 1.53 2jz8A7 LEU 75 HB3 0.06 0.10 -0.02 -0.04 1.64 1.74 2jz8A7 LEU 75 HG -0.10 -0.09 -0.75 -0.04 1.64 0.67 2jz8A7 LEU 75 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.72 2jz8A7 LEU 75 HD23 0.08 0.04 -0.14 -0.04 0.89 0.83 2jz8A7 TYR 76 H 0.21 0.34 -0.40 -0.55 8.29 7.89 2jz8A7 TYR 76 HA 0.01 0.13 0.79 -0.75 4.56 4.74 2jz8A7 TYR 76 HB2 0.05 -0.05 -0.00 -0.04 3.06 3.01 2jz8A7 TYR 76 HB3 0.10 0.05 0.16 -0.04 2.98 3.25 2jz8A7 TYR 76 HD2 0.04 0.02 -0.03 -0.04 7.15 7.13 2jz8A7 TYR 76 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.75 2jz8A7 ASN 77 H -0.13 0.29 0.00 -0.55 8.53 8.15 2jz8A7 ASN 77 HA -0.35 0.23 0.91 -0.75 4.76 4.80 2jz8A7 ASN 77 HB2 -0.13 0.05 -0.04 -0.04 2.88 2.72 2jz8A7 ASN 77 HB3 -0.09 0.00 -0.01 -0.04 2.79 2.65 2jz8A7 ASN 77 HD21 -0.04 0.01 0.03 -0.04 7.03 6.99 2jz8A7 ASN 77 HD22 -0.12 -0.05 0.22 -0.04 7.74 7.74 2jz8A7 PRO 78 HA -0.33 -0.00 0.36 -0.51 4.44 3.96 2jz8A7 PRO 78 HB2 -0.11 0.01 -0.03 -0.04 2.28 2.11 2jz8A7 PRO 78 HB3 -0.16 0.01 0.05 -0.04 2.02 1.88 2jz8A7 PRO 78 HG2 -0.14 0.02 0.11 -0.04 2.03 1.98 2jz8A7 PRO 78 HG3 -0.14 0.04 0.06 -0.04 2.03 1.95 2jz8A7 PRO 78 HD2 -0.31 0.09 0.21 -0.04 3.68 3.63 2jz8A7 PRO 78 HD3 -0.42 0.19 0.09 -0.04 3.65 3.46 2jz8A7 LYS 79 H -0.13 0.12 0.22 -0.55 8.42 8.08 2jz8A7 LYS 79 HA -0.07 0.12 0.78 -0.75 4.32 4.40 2jz8A7 LYS 79 HB2 -0.06 0.07 0.11 -0.04 1.87 1.95 2jz8A7 LYS 79 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.74 2jz8A7 LYS 79 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2jz8A7 LYS 79 HG3 -0.03 0.12 -0.13 -0.04 1.46 1.37 2jz8A7 LYS 79 HD2 -0.04 -0.06 0.12 -0.04 1.69 1.67 2jz8A7 LYS 79 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 2jz8A7 LYS 79 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 2jz8A7 LYS 79 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2jz8A7 LEU 80 H -0.04 0.15 0.14 -0.55 8.37 8.07 2jz8A7 LEU 80 HA -0.08 -0.03 0.43 -0.75 4.35 3.91 2jz8A7 LEU 80 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 2jz8A7 LEU 80 HB3 -0.02 -0.01 0.17 -0.04 1.64 1.75 2jz8A7 LEU 80 HG -0.08 0.23 -0.12 -0.04 1.64 1.63 2jz8A7 LEU 80 HD13 -0.00 -0.04 0.02 -0.04 0.93 0.87 2jz8A7 LEU 80 HD23 0.07 -0.01 0.00 -0.04 0.89 0.92 2jz8A7 GLU 81 H -0.16 0.03 0.20 -0.55 8.60 8.13 2jz8A7 GLU 81 HA -0.04 0.23 0.64 -0.75 4.29 4.36 2jz8A7 GLU 81 HB2 -0.02 -0.26 0.25 -0.04 2.09 2.02 2jz8A7 GLU 81 HB3 -0.03 0.13 0.10 -0.04 1.99 2.15 2jz8A7 GLU 81 HG2 -0.08 0.06 0.08 -0.04 2.34 2.35 2jz8A7 GLU 81 HG3 -0.14 0.09 0.17 -0.04 2.34 2.42 2jz8A7 HIS 82 H -0.01 0.11 0.16 -0.55 8.41 8.12 2jz8A7 HIS 82 HA -0.13 0.29 0.78 -0.75 4.63 4.82 2jz8A7 HIS 82 HB2 -0.11 0.01 -0.06 -0.04 3.26 3.07 2jz8A7 HIS 82 HB3 -0.22 -0.00 0.05 -0.04 3.20 2.98 2jz8A7 HIS 82 HD2 -0.19 -0.01 0.03 -0.04 6.97 6.76 2jz8A7 HIS 82 HE1 -0.03 -0.00 0.01 -0.04 7.75 7.68 2jz8A7 HIS 83 H -0.11 -0.11 -0.01 -0.55 8.41 7.64 2jz8A7 HIS 83 HA -0.09 0.25 0.93 -0.75 4.63 4.96 2jz8A7 HIS 83 HB2 -0.12 -0.13 0.14 -0.04 3.26 3.12 2jz8A7 HIS 83 HB3 -0.12 0.15 0.02 -0.04 3.20 3.20 2jz8A7 HIS 83 HD2 -0.01 -0.07 -0.00 -0.04 6.97 6.84 2jz8A7 HIS 83 HE1 0.03 0.00 -0.01 -0.04 7.75 7.73 2jz8A7 HIS 84 H -0.23 -0.16 0.03 -0.55 8.41 7.51 2jz8A7 HIS 84 HA -0.25 -0.03 0.29 -0.75 4.63 3.89 2jz8A7 HIS 84 HB2 -0.12 0.34 0.06 -0.04 3.26 3.50 2jz8A7 HIS 84 HB3 -0.10 -0.01 0.16 -0.04 3.20 3.21 2jz8A7 HIS 84 HD2 -0.06 -0.03 0.02 -0.04 6.97 6.85 2jz8A7 HIS 84 HE1 -0.07 0.04 -0.08 -0.04 7.75 7.59 2jz8A7 HIS 85 H 0.03 0.14 0.13 -0.55 8.41 8.15 2jz8A7 HIS 85 HA -0.10 0.19 0.84 -0.75 4.63 4.81 2jz8A7 HIS 85 HB2 0.03 0.06 0.08 -0.04 3.26 3.40 2jz8A7 HIS 85 HB3 0.05 -0.09 0.07 -0.04 3.20 3.19 2jz8A7 HIS 85 HD2 0.04 0.04 0.00 -0.04 6.97 7.00 2jz8A7 HIS 85 HE1 0.02 0.02 -0.04 -0.04 7.75 7.70 2jz8A7 HIS 86 H 0.17 0.11 0.13 -0.55 8.41 8.28 2jz8A7 HIS 86 HA 0.09 0.16 0.15 -0.75 4.63 4.27 2jz8A7 HIS 86 HB2 0.09 -0.06 0.07 -0.04 3.26 3.32 2jz8A7 HIS 86 HB3 0.07 0.03 0.07 -0.04 3.20 3.33 2jz8A7 HIS 86 HD2 0.05 0.02 0.00 -0.04 6.97 7.00 2jz8A7 HIS 86 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75 2jz8A7 HIS 87 H 0.22 -0.08 -0.40 -0.55 8.41 7.61 2jz8A7 HIS 87 HA 0.06 0.25 0.44 -0.75 4.63 4.63 2jz8A7 HIS 87 HB2 0.07 0.04 -0.23 -0.04 3.26 3.10 2jz8A7 HIS 87 HB3 0.05 -0.03 -0.01 -0.04 3.20 3.17 2jz8A7 HIS 87 HD2 0.03 0.08 0.07 -0.04 6.97 7.10 2jz8A7 HIS 87 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71