============================================================================= 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 -10.584 -9.948 -2.342 -99.200 -91.000 HIS 8 0.900 -7.797 -1.105 -1.783 -99.200 -91.000 PHE 9 1.000 -2.499 2.365 3.059 -99.200 -91.000 TYR 15 0.840 1.215 13.538 0.645 -99.200 -91.000 PHE 25 1.000 0.456 -0.393 -0.649 -99.200 -91.000 PHE 34 1.000 2.647 -5.788 -10.371 -99.200 -91.000 HIS 36 0.900 8.376 1.407 -17.249 -99.200 -91.000 HIS 38 0.900 3.879 1.750 -8.857 -99.200 -91.000 PHE 40 1.000 4.357 -7.926 -1.060 -99.200 -91.000 TYR 53 0.840 10.511 0.916 -10.726 -99.200 -91.000 TYR 58 0.840 4.852 2.643 -0.113 -99.200 -91.000 TYR 60 0.840 4.534 -2.126 11.219 -99.200 -91.000 TYR 66 0.840 -3.703 -3.952 10.175 -99.200 -91.000 TYR 76 0.840 -6.939 2.060 -6.428 -99.200 -91.000 HIS 82 0.900 -12.072 18.505 -12.592 -99.200 -91.000 HIS 83 0.900 -12.932 12.210 -15.395 -99.200 -91.000 HIS 84 0.900 -6.735 10.484 -7.192 -99.200 -91.000 HIS 85 0.900 -3.831 6.352 -11.104 -99.200 -91.000 HIS 86 0.900 -10.063 6.385 -17.169 -99.200 -91.000 HIS 87 0.900 -8.240 14.941 -16.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A2 MET 1 HA -0.03 -0.11 0.22 -0.75 4.52 3.86 2jz8A2 MET 1 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.13 2jz8A2 MET 1 HB3 -0.01 0.01 0.02 -0.04 2.03 2.01 2jz8A2 MET 1 HG2 -0.01 0.03 -0.19 -0.04 2.63 2.42 2jz8A2 MET 1 HG3 -0.01 -0.04 0.01 -0.04 2.56 2.48 2jz8A2 MET 1 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 2jz8A2 ALA 2 H -0.02 0.08 0.08 -0.55 8.40 8.00 2jz8A2 ALA 2 HA -0.01 0.00 0.30 -0.75 4.34 3.88 2jz8A2 ALA 2 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2jz8A2 ASP 3 H -0.04 -0.01 -0.13 -0.55 8.40 7.68 2jz8A2 ASP 3 HA -0.14 0.12 0.15 -0.75 4.63 4.00 2jz8A2 ASP 3 HB2 -0.08 -0.00 0.02 -0.04 2.71 2.61 2jz8A2 ASP 3 HB3 -0.19 -0.20 0.00 -0.04 2.70 2.26 2jz8A2 TYR 4 H -0.55 0.18 0.17 -0.55 8.29 7.54 2jz8A2 TYR 4 HA -0.02 0.21 0.78 -0.75 4.56 4.78 2jz8A2 TYR 4 HB2 -0.03 0.00 0.18 -0.04 3.06 3.17 2jz8A2 TYR 4 HB3 -0.02 0.06 0.07 -0.04 2.98 3.06 2jz8A2 TYR 4 HD2 -0.04 0.06 -0.04 -0.04 7.15 7.08 2jz8A2 TYR 4 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 2jz8A2 ASN 5 H -0.32 0.01 -0.14 -0.55 8.53 7.54 2jz8A2 ASN 5 HA -0.18 0.16 0.46 -0.75 4.76 4.44 2jz8A2 ASN 5 HB2 -0.25 -0.02 0.17 -0.04 2.88 2.74 2jz8A2 ASN 5 HB3 -0.19 0.03 0.12 -0.04 2.79 2.72 2jz8A2 ASN 5 HD21 -0.28 0.02 0.04 -0.04 7.03 6.77 2jz8A2 ASN 5 HD22 -0.38 0.03 0.01 -0.04 7.74 7.36 2jz8A2 ILE 6 H -0.08 0.57 0.11 -0.55 8.25 8.30 2jz8A2 ILE 6 HA -0.05 0.17 0.76 -0.75 4.18 4.31 2jz8A2 ILE 6 HB 0.10 0.07 0.02 -0.04 1.89 2.04 2jz8A2 ILE 6 HG12 0.03 0.01 -0.18 -0.04 1.49 1.32 2jz8A2 ILE 6 HG13 0.08 -0.02 -0.24 -0.04 1.21 0.99 2jz8A2 ILE 6 HG23 0.02 -0.03 -0.25 -0.04 0.93 0.63 2jz8A2 ILE 6 HD13 0.13 0.01 -0.06 -0.04 0.88 0.92 2jz8A2 PRO 7 HA -0.11 0.06 0.50 -0.51 4.44 4.38 2jz8A2 PRO 7 HB2 -0.12 -0.05 0.17 -0.04 2.28 2.25 2jz8A2 PRO 7 HB3 -0.18 0.13 0.11 -0.04 2.02 2.04 2jz8A2 PRO 7 HG2 0.37 -0.02 0.10 -0.04 2.03 2.44 2jz8A2 PRO 7 HG3 0.11 0.08 0.12 -0.04 2.03 2.30 2jz8A2 PRO 7 HD2 0.14 0.09 0.18 -0.04 3.68 4.05 2jz8A2 PRO 7 HD3 0.00 0.14 0.18 -0.04 3.65 3.94 2jz8A2 HIS 8 H 0.16 0.22 0.34 -0.55 8.41 8.59 2jz8A2 HIS 8 HA 0.27 0.08 0.87 -0.75 4.63 5.09 2jz8A2 HIS 8 HB2 0.15 0.02 0.13 -0.04 3.26 3.51 2jz8A2 HIS 8 HB3 0.12 0.04 0.14 -0.04 3.20 3.45 2jz8A2 HIS 8 HD2 0.20 -0.04 0.09 -0.04 6.97 7.17 2jz8A2 HIS 8 HE1 0.04 -0.08 0.11 -0.04 7.75 7.78 2jz8A2 PHE 9 H 0.42 0.15 0.21 -0.55 8.34 8.56 2jz8A2 PHE 9 HA 0.03 0.10 0.94 -0.75 4.62 4.94 2jz8A2 PHE 9 HB2 -0.59 -0.04 0.02 -0.04 3.15 2.49 2jz8A2 PHE 9 HB3 -0.11 0.09 0.15 -0.04 3.06 3.15 2jz8A2 PHE 9 HD2 -0.68 0.04 -0.10 -0.04 7.28 6.49 2jz8A2 PHE 9 HE2 -0.11 -0.02 -0.08 -0.04 7.38 7.12 2jz8A2 PHE 9 HZ -0.04 0.01 0.01 -0.04 7.32 7.26 2jz8A2 GLN 10 H 0.25 0.77 0.24 -0.55 8.47 9.19 2jz8A2 GLN 10 HA 0.20 0.12 0.72 -0.75 4.36 4.64 2jz8A2 GLN 10 HB2 0.22 -0.04 -0.09 -0.04 2.15 2.20 2jz8A2 GLN 10 HB3 0.36 0.06 -0.24 -0.04 2.02 2.16 2jz8A2 GLN 10 HG2 0.12 0.08 -0.67 -0.04 2.40 1.89 2jz8A2 GLN 10 HG3 0.13 0.01 -0.40 -0.04 2.39 2.08 2jz8A2 GLN 10 HE21 -0.12 0.26 -0.03 -0.04 6.97 7.05 2jz8A2 GLN 10 HE22 -0.27 -0.06 -0.03 -0.04 7.69 7.29 2jz8A2 ASN 11 H 0.15 0.25 0.02 -0.55 8.53 8.40 2jz8A2 ASN 11 HA 0.09 0.09 0.75 -0.75 4.76 4.94 2jz8A2 ASN 11 HB2 0.11 0.17 0.07 -0.04 2.88 3.19 2jz8A2 ASN 11 HB3 0.09 0.03 -0.05 -0.04 2.79 2.82 2jz8A2 ASN 11 HD21 0.13 -0.03 0.08 -0.04 7.03 7.17 2jz8A2 ASN 11 HD22 0.21 0.01 0.08 -0.04 7.74 8.00 2jz8A2 ASP 12 H 0.11 0.19 -0.05 -0.55 8.40 8.10 2jz8A2 ASP 12 HA -0.01 0.25 0.85 -0.75 4.63 4.97 2jz8A2 ASP 12 HB2 -0.05 -0.02 0.02 -0.04 2.71 2.61 2jz8A2 ASP 12 HB3 -0.16 0.07 0.02 -0.04 2.70 2.59 2jz8A2 LEU 13 H 0.13 0.05 -0.07 -0.55 8.37 7.93 2jz8A2 LEU 13 HA 0.08 0.20 0.50 -0.75 4.35 4.37 2jz8A2 LEU 13 HB2 0.35 0.01 -0.05 -0.04 1.64 1.91 2jz8A2 LEU 13 HB3 0.19 -0.00 0.11 -0.04 1.64 1.89 2jz8A2 LEU 13 HG 0.11 0.06 -0.10 -0.04 1.64 1.67 2jz8A2 LEU 13 HD13 0.18 -0.03 -0.04 -0.04 0.93 0.99 2jz8A2 LEU 13 HD23 0.17 0.01 -0.03 -0.04 0.89 1.00 2jz8A2 GLY 14 H 0.12 0.09 -0.83 -0.55 8.43 7.27 2jz8A2 GLY 14 HA2 0.08 0.18 0.22 -0.51 4.01 3.98 2jz8A2 GLY 14 HA3 0.05 0.04 0.52 -0.51 4.01 4.11 2jz8A2 TYR 15 H -0.01 0.27 0.11 -0.55 8.29 8.11 2jz8A2 TYR 15 HA -0.02 -0.07 0.35 -0.75 4.56 4.06 2jz8A2 TYR 15 HB2 -0.02 0.22 -0.17 -0.04 3.06 3.05 2jz8A2 TYR 15 HB3 -0.05 -0.03 -0.16 -0.04 2.98 2.70 2jz8A2 TYR 15 HD2 -0.01 -0.03 -0.27 -0.04 7.15 6.80 2jz8A2 TYR 15 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.73 2jz8A2 LYS 16 H -0.05 0.12 0.09 -0.55 8.42 8.03 2jz8A2 LYS 16 HA -0.03 0.06 0.33 -0.75 4.32 3.93 2jz8A2 LYS 16 HB2 -0.04 0.04 0.12 -0.04 1.87 1.94 2jz8A2 LYS 16 HB3 -0.04 -0.01 0.15 -0.04 1.79 1.85 2jz8A2 LYS 16 HG2 -0.04 -0.00 -0.19 -0.04 1.46 1.20 2jz8A2 LYS 16 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.42 2jz8A2 LYS 16 HD2 -0.03 0.02 0.02 -0.04 1.69 1.65 2jz8A2 LYS 16 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.61 2jz8A2 LYS 16 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.88 2jz8A2 LYS 16 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 2jz8A2 ILE 17 H 0.00 0.12 -0.04 -0.55 8.25 7.79 2jz8A2 ILE 17 HA -0.08 0.07 1.04 -0.75 4.18 4.46 2jz8A2 ILE 17 HB -0.02 -0.04 0.13 -0.04 1.89 1.93 2jz8A2 ILE 17 HG12 -0.04 0.04 -0.05 -0.04 1.49 1.40 2jz8A2 ILE 17 HG13 -0.03 -0.12 -0.26 -0.04 1.21 0.76 2jz8A2 ILE 17 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.73 2jz8A2 ILE 17 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.78 2jz8A2 ILE 18 H -0.16 0.24 -0.19 -0.55 8.25 7.59 2jz8A2 ILE 18 HA -0.08 0.10 0.96 -0.75 4.18 4.41 2jz8A2 ILE 18 HB -0.22 0.04 -0.08 -0.04 1.89 1.59 2jz8A2 ILE 18 HG12 -0.08 -0.03 -0.14 -0.04 1.49 1.20 2jz8A2 ILE 18 HG13 -0.03 0.05 -0.32 -0.04 1.21 0.87 2jz8A2 ILE 18 HG23 -0.23 -0.01 -0.17 -0.04 0.93 0.48 2jz8A2 ILE 18 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.69 2jz8A2 GLU 19 H -0.11 0.11 0.12 -0.55 8.60 8.18 2jz8A2 GLU 19 HA -0.09 0.11 0.79 -0.75 4.29 4.35 2jz8A2 GLU 19 HB2 -0.09 -0.04 -0.00 -0.04 2.09 1.92 2jz8A2 GLU 19 HB3 -0.09 0.08 0.01 -0.04 1.99 1.95 2jz8A2 GLU 19 HG2 -0.06 -0.00 -0.04 -0.04 2.34 2.20 2jz8A2 GLU 19 HG3 -0.05 0.02 -0.10 -0.04 2.34 2.16 2jz8A2 ILE 20 H -0.10 0.83 0.35 -0.55 8.25 8.78 2jz8A2 ILE 20 HA -0.27 0.15 0.90 -0.75 4.18 4.21 2jz8A2 ILE 20 HB -0.26 -0.03 0.06 -0.04 1.89 1.62 2jz8A2 ILE 20 HG12 -0.04 -0.04 -0.19 -0.04 1.49 1.18 2jz8A2 ILE 20 HG13 0.03 -0.00 -0.22 -0.04 1.21 0.97 2jz8A2 ILE 20 HG23 -0.93 0.01 -0.28 -0.04 0.93 -0.32 2jz8A2 ILE 20 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.61 2jz8A2 GLY 21 H -0.00 0.30 0.16 -0.55 8.43 8.34 2jz8A2 GLY 21 HA2 -0.17 0.19 0.75 -0.51 4.01 4.27 2jz8A2 GLY 21 HA3 -0.19 0.08 0.24 -0.51 4.01 3.63 2jz8A2 VAL 22 H 0.13 0.16 -0.50 -0.55 8.24 7.48 2jz8A2 VAL 22 HA 0.25 0.16 0.87 -0.75 4.13 4.66 2jz8A2 VAL 22 HB 0.22 0.03 -0.13 -0.04 2.12 2.20 2jz8A2 VAL 22 HG13 0.25 -0.06 0.02 -0.04 0.97 1.14 2jz8A2 VAL 22 HG23 0.38 0.01 -0.13 -0.04 0.95 1.17 2jz8A2 LYS 23 H 0.09 0.15 0.10 -0.55 8.42 8.20 2jz8A2 LYS 23 HA -0.20 0.20 0.60 -0.75 4.32 4.16 2jz8A2 LYS 23 HB2 -0.09 -0.01 0.06 -0.04 1.87 1.80 2jz8A2 LYS 23 HB3 -0.17 -0.08 -0.08 -0.04 1.79 1.43 2jz8A2 LYS 23 HG2 -0.92 0.09 -0.07 -0.04 1.46 0.51 2jz8A2 LYS 23 HG3 -0.75 -0.01 -0.12 -0.04 1.46 0.53 2jz8A2 LYS 23 HD2 -0.14 -0.02 -0.04 -0.04 1.69 1.45 2jz8A2 LYS 23 HD3 -0.21 0.01 -0.09 -0.04 1.68 1.35 2jz8A2 LYS 23 HE2 -0.42 0.05 -0.06 -0.04 2.99 2.51 2jz8A2 LYS 23 HE3 -0.23 0.00 -0.07 -0.04 2.99 2.65 2jz8A2 GLU 24 H 0.07 0.06 -0.03 -0.55 8.60 8.16 2jz8A2 GLU 24 HA -0.18 0.34 1.13 -0.75 4.29 4.82 2jz8A2 GLU 24 HB2 0.14 -0.03 0.11 -0.04 2.09 2.27 2jz8A2 GLU 24 HB3 0.36 0.04 -0.05 -0.04 1.99 2.31 2jz8A2 GLU 24 HG2 0.16 0.00 -0.03 -0.04 2.34 2.42 2jz8A2 GLU 24 HG3 0.04 -0.13 -0.39 -0.04 2.34 1.82 2jz8A2 PHE 25 H -0.39 0.90 0.28 -0.55 8.34 8.58 2jz8A2 PHE 25 HA -0.06 0.12 0.76 -0.75 4.62 4.69 2jz8A2 PHE 25 HB2 0.03 0.05 -0.18 -0.04 3.15 3.00 2jz8A2 PHE 25 HB3 -0.24 0.02 -0.08 -0.04 3.06 2.72 2jz8A2 PHE 25 HD2 -0.36 0.06 -0.04 -0.04 7.28 6.90 2jz8A2 PHE 25 HE2 -0.08 -0.07 0.04 -0.04 7.38 7.23 2jz8A2 PHE 25 HZ 0.09 0.13 -0.07 -0.04 7.32 7.43 2jz8A2 MET 26 H -0.61 0.25 0.13 -0.55 8.47 7.69 2jz8A2 MET 26 HA -0.57 0.14 1.08 -0.75 4.52 4.41 2jz8A2 MET 26 HB2 0.27 -0.06 -0.10 -0.04 2.15 2.22 2jz8A2 MET 26 HB3 -0.14 0.03 -0.00 -0.04 2.03 1.87 2jz8A2 MET 26 HG2 -0.32 0.17 -0.25 -0.04 2.63 2.20 2jz8A2 MET 26 HG3 -0.20 0.07 -0.22 -0.04 2.56 2.16 2jz8A2 MET 26 HE3 -1.08 -0.02 -0.15 -0.04 2.10 0.80 2jz8A2 CYS 27 H -0.42 0.26 0.16 -0.55 8.50 7.95 2jz8A2 CYS 27 HA -0.35 0.02 0.46 -0.75 4.58 3.96 2jz8A2 CYS 27 HB2 -0.23 -0.09 0.15 -0.04 2.97 2.76 2jz8A2 CYS 27 HB3 -0.59 0.10 0.05 -0.04 2.97 2.49 2jz8A2 VAL 28 H -0.16 0.15 0.28 -0.55 8.24 7.96 2jz8A2 VAL 28 HA -0.08 0.05 0.53 -0.75 4.13 3.87 2jz8A2 VAL 28 HB -0.53 -0.02 0.13 -0.04 2.12 1.65 2jz8A2 VAL 28 HG13 -0.34 0.01 0.00 -0.04 0.97 0.60 2jz8A2 VAL 28 HG23 -0.14 0.02 0.13 -0.04 0.95 0.91 2jz8A2 GLY 29 H 0.00 0.17 0.13 -0.55 8.43 8.20 2jz8A2 GLY 29 HA2 0.02 0.12 0.50 -0.51 4.01 4.14 2jz8A2 GLY 29 HA3 0.05 -0.01 0.39 -0.51 4.01 3.93 2jz8A2 ALA 30 H -0.02 0.10 0.15 -0.55 8.40 8.09 2jz8A2 ALA 30 HA -0.03 0.11 0.58 -0.75 4.34 4.25 2jz8A2 ALA 30 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 2jz8A2 THR 31 H -0.05 0.12 0.11 -0.55 8.28 7.91 2jz8A2 THR 31 HA -0.08 0.15 0.54 -0.75 4.39 4.24 2jz8A2 THR 31 HB -0.04 -0.02 0.26 -0.04 4.32 4.48 2jz8A2 THR 31 HG23 -0.03 0.00 0.01 -0.04 1.22 1.17 2jz8A2 GLN 32 H -0.27 0.57 0.15 -0.55 8.47 8.38 2jz8A2 GLN 32 HA -0.11 0.11 0.55 -0.75 4.36 4.15 2jz8A2 GLN 32 HB2 -0.10 0.02 0.11 -0.04 2.15 2.13 2jz8A2 GLN 32 HB3 -0.10 0.02 -0.27 -0.04 2.02 1.63 2jz8A2 GLN 32 HG2 -0.20 -0.05 -0.24 -0.04 2.40 1.87 2jz8A2 GLN 32 HG3 -0.21 0.19 -0.25 -0.04 2.39 2.08 2jz8A2 GLN 32 HE21 -0.07 0.09 0.01 -0.04 6.97 6.95 2jz8A2 GLN 32 HE22 -0.05 -0.03 -0.00 -0.04 7.69 7.57 2jz8A2 PRO 33 HA -0.03 0.04 0.45 -0.51 4.44 4.39 2jz8A2 PRO 33 HB2 -0.02 -0.01 -0.03 -0.04 2.28 2.18 2jz8A2 PRO 33 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 2jz8A2 PRO 33 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 2jz8A2 PRO 33 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2jz8A2 PRO 33 HD2 -0.07 0.09 0.20 -0.04 3.68 3.86 2jz8A2 PRO 33 HD3 -0.06 0.15 0.18 -0.04 3.65 3.87 2jz8A2 PHE 34 H 0.23 0.12 0.12 -0.55 8.34 8.25 2jz8A2 PHE 34 HA 0.00 0.06 0.48 -0.75 4.62 4.40 2jz8A2 PHE 34 HB2 0.02 -0.08 0.22 -0.04 3.15 3.26 2jz8A2 PHE 34 HB3 0.02 0.29 0.06 -0.04 3.06 3.38 2jz8A2 PHE 34 HD2 0.02 -0.04 0.03 -0.04 7.28 7.25 2jz8A2 PHE 34 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 2jz8A2 PHE 34 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 2jz8A2 ASP 35 H 0.01 0.26 0.25 -0.55 8.40 8.37 2jz8A2 ASP 35 HA 0.05 0.19 0.87 -0.75 4.63 5.00 2jz8A2 ASP 35 HB2 0.03 -0.01 -0.05 -0.04 2.71 2.63 2jz8A2 ASP 35 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 2jz8A2 HIS 36 H 0.05 0.01 0.20 -0.55 8.41 8.12 2jz8A2 HIS 36 HA -0.18 0.20 0.87 -0.75 4.63 4.77 2jz8A2 HIS 36 HB2 -0.06 -0.05 0.04 -0.04 3.26 3.15 2jz8A2 HIS 36 HB3 -0.08 -0.00 0.05 -0.04 3.20 3.13 2jz8A2 HIS 36 HD2 -0.04 0.01 0.03 -0.04 6.97 6.93 2jz8A2 HIS 36 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2jz8A2 PRO 37 HA -0.02 0.07 0.45 -0.51 4.44 4.43 2jz8A2 PRO 37 HB2 0.33 -0.19 0.21 -0.04 2.28 2.58 2jz8A2 PRO 37 HB3 0.08 -0.02 0.16 -0.04 2.02 2.21 2jz8A2 PRO 37 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 2jz8A2 PRO 37 HG3 -0.21 0.11 0.03 -0.04 2.03 1.93 2jz8A2 PRO 37 HD2 -0.00 -0.48 0.34 -0.04 3.68 3.50 2jz8A2 PRO 37 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 2jz8A2 HIS 38 H 0.50 0.06 0.07 -0.55 8.41 8.50 2jz8A2 HIS 38 HA 0.17 0.17 0.55 -0.75 4.63 4.76 2jz8A2 HIS 38 HB2 0.10 0.08 0.07 -0.04 3.26 3.48 2jz8A2 HIS 38 HB3 0.10 -0.10 0.24 -0.04 3.20 3.40 2jz8A2 HIS 38 HD2 0.18 -0.04 0.12 -0.04 6.97 7.19 2jz8A2 HIS 38 HE1 0.13 -0.05 0.01 -0.04 7.75 7.79 2jz8A2 ILE 39 H 0.20 0.15 0.20 -0.55 8.25 8.26 2jz8A2 ILE 39 HA -0.04 0.21 0.87 -0.75 4.18 4.46 2jz8A2 ILE 39 HB 0.17 0.06 -0.11 -0.04 1.89 1.97 2jz8A2 ILE 39 HG12 0.06 0.08 0.14 -0.04 1.49 1.73 2jz8A2 ILE 39 HG13 0.05 0.02 0.14 -0.04 1.21 1.38 2jz8A2 ILE 39 HG23 0.09 -0.00 -0.11 -0.04 0.93 0.86 2jz8A2 ILE 39 HD13 0.08 0.00 0.03 -0.04 0.88 0.95 2jz8A2 PHE 40 H 0.04 0.14 0.16 -0.55 8.34 8.13 2jz8A2 PHE 40 HA -0.23 0.08 0.82 -0.75 4.62 4.54 2jz8A2 PHE 40 HB2 -0.21 0.02 0.06 -0.04 3.15 2.97 2jz8A2 PHE 40 HB3 -0.11 -0.02 0.13 -0.04 3.06 3.03 2jz8A2 PHE 40 HD2 -0.12 -0.03 -0.17 -0.04 7.28 6.92 2jz8A2 PHE 40 HE2 -0.05 -0.02 -0.20 -0.04 7.38 7.07 2jz8A2 PHE 40 HZ -0.03 -0.03 -0.14 -0.04 7.32 7.08 2jz8A2 ILE 41 H -0.66 0.60 0.39 -0.55 8.25 8.03 2jz8A2 ILE 41 HA -0.18 0.10 0.83 -0.75 4.18 4.18 2jz8A2 ILE 41 HB -0.34 0.15 0.26 -0.04 1.89 1.92 2jz8A2 ILE 41 HG12 0.06 0.04 -0.07 -0.04 1.49 1.48 2jz8A2 ILE 41 HG13 -0.00 0.01 -0.11 -0.04 1.21 1.06 2jz8A2 ILE 41 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 2jz8A2 ILE 41 HD13 -0.15 -0.03 -0.01 -0.04 0.88 0.65 2jz8A2 ASP 42 H -0.15 0.24 0.21 -0.55 8.40 8.16 2jz8A2 ASP 42 HA -0.20 0.31 1.12 -0.75 4.63 5.10 2jz8A2 ASP 42 HB2 0.09 -0.01 0.09 -0.04 2.71 2.84 2jz8A2 ASP 42 HB3 0.21 0.03 -0.01 -0.04 2.70 2.89 2jz8A2 MET 43 H -0.08 0.56 0.18 -0.55 8.47 8.58 2jz8A2 MET 43 HA -0.02 0.19 1.01 -0.75 4.52 4.94 2jz8A2 MET 43 HB2 -0.11 0.05 0.20 -0.04 2.15 2.24 2jz8A2 MET 43 HB3 -0.07 -0.03 0.25 -0.04 2.03 2.13 2jz8A2 MET 43 HG2 0.02 0.07 -0.09 -0.04 2.63 2.59 2jz8A2 MET 43 HG3 -0.00 -0.03 -0.28 -0.04 2.56 2.20 2jz8A2 MET 43 HE3 0.06 -0.03 -0.09 -0.04 2.10 1.99 2jz8A2 GLY 44 H -0.02 0.08 -0.32 -0.55 8.43 7.62 2jz8A2 GLY 44 HA2 -0.04 0.16 0.62 -0.51 4.01 4.24 2jz8A2 GLY 44 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.74 2jz8A2 SER 45 H -0.00 0.03 -0.15 -0.55 8.46 7.79 2jz8A2 SER 45 HA 0.00 0.14 0.65 -0.75 4.49 4.53 2jz8A2 SER 45 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 2jz8A2 SER 45 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 2jz8A2 THR 46 H 0.00 0.12 0.08 -0.55 8.28 7.94 2jz8A2 THR 46 HA 0.01 0.22 0.90 -0.75 4.39 4.77 2jz8A2 THR 46 HB 0.02 -0.04 0.12 -0.04 4.32 4.37 2jz8A2 THR 46 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 2jz8A2 ASP 47 H 0.03 0.16 0.12 -0.55 8.40 8.15 2jz8A2 ASP 47 HA 0.05 0.21 0.54 -0.75 4.63 4.67 2jz8A2 ASP 47 HB2 0.15 0.08 0.23 -0.04 2.71 3.13 2jz8A2 ASP 47 HB3 0.09 0.03 0.09 -0.04 2.70 2.86 2jz8A2 GLU 48 H 0.03 0.09 -0.73 -0.55 8.60 7.44 2jz8A2 GLU 48 HA 0.06 0.20 0.59 -0.75 4.29 4.38 2jz8A2 GLU 48 HB2 0.02 -0.02 -0.09 -0.04 2.09 1.96 2jz8A2 GLU 48 HB3 0.03 0.10 -0.09 -0.04 1.99 1.99 2jz8A2 GLU 48 HG2 0.02 -0.11 -0.10 -0.04 2.34 2.11 2jz8A2 GLU 48 HG3 0.02 0.00 -0.06 -0.04 2.34 2.26 2jz8A2 LYS 49 H 0.08 0.51 0.05 -0.55 8.42 8.50 2jz8A2 LYS 49 HA 0.04 0.07 0.85 -0.75 4.32 4.53 2jz8A2 LYS 49 HB2 0.06 0.01 -0.20 -0.04 1.87 1.69 2jz8A2 LYS 49 HB3 0.14 0.01 0.01 -0.04 1.79 1.91 2jz8A2 LYS 49 HG2 0.05 0.05 0.10 -0.04 1.46 1.62 2jz8A2 LYS 49 HG3 0.03 -0.02 0.10 -0.04 1.46 1.52 2jz8A2 LYS 49 HD2 -0.01 0.12 -0.02 -0.04 1.69 1.74 2jz8A2 LYS 49 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2jz8A2 LYS 49 HE2 -0.00 -0.06 0.19 -0.04 2.99 3.08 2jz8A2 LYS 49 HE3 0.02 -0.01 0.10 -0.04 2.99 3.06 2jz8A2 ILE 50 H 0.02 0.11 0.09 -0.55 8.25 7.92 2jz8A2 ILE 50 HA -0.05 0.14 0.55 -0.75 4.18 4.07 2jz8A2 ILE 50 HB -0.02 -0.04 -0.02 -0.04 1.89 1.76 2jz8A2 ILE 50 HG12 -0.04 0.10 -0.31 -0.04 1.49 1.19 2jz8A2 ILE 50 HG13 -0.07 -0.04 -0.29 -0.04 1.21 0.76 2jz8A2 ILE 50 HG23 -0.02 0.00 -0.21 -0.04 0.93 0.66 2jz8A2 ILE 50 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 2jz8A2 CYS 51 H -0.04 0.33 -0.25 -0.55 8.50 7.99 2jz8A2 CYS 51 HA 0.14 0.19 0.94 -0.75 4.58 5.10 2jz8A2 CYS 51 HB2 0.64 0.02 0.05 -0.04 2.97 3.64 2jz8A2 CYS 51 HB3 0.16 0.32 0.19 -0.04 2.97 3.59 2jz8A2 PRO 52 HA -0.18 0.02 0.32 -0.51 4.44 4.09 2jz8A2 PRO 52 HB2 -0.91 0.09 -0.02 -0.04 2.28 1.40 2jz8A2 PRO 52 HB3 -0.28 0.01 0.08 -0.04 2.02 1.79 2jz8A2 PRO 52 HG2 -0.09 0.01 0.08 -0.04 2.03 1.99 2jz8A2 PRO 52 HG3 -0.09 0.06 0.07 -0.04 2.03 2.02 2jz8A2 PRO 52 HD2 0.05 0.13 0.25 -0.04 3.68 4.07 2jz8A2 PRO 52 HD3 -0.03 0.17 0.06 -0.04 3.65 3.81 2jz8A2 TYR 53 H -0.12 0.12 -0.25 -0.55 8.29 7.48 2jz8A2 TYR 53 HA -0.10 0.16 0.87 -0.75 4.56 4.73 2jz8A2 TYR 53 HB2 -0.37 -0.08 0.14 -0.04 3.06 2.71 2jz8A2 TYR 53 HB3 -0.31 0.03 0.06 -0.04 2.98 2.72 2jz8A2 TYR 53 HD2 -0.11 -0.09 0.01 -0.04 7.15 6.92 2jz8A2 TYR 53 HE2 -0.06 -0.05 -0.04 -0.04 6.85 6.66 2jz8A2 CYS 54 H 0.00 0.21 -0.19 -0.55 8.50 7.98 2jz8A2 CYS 54 HA 0.11 -0.02 0.31 -0.75 4.58 4.24 2jz8A2 CYS 54 HB2 0.19 -0.09 -0.24 -0.04 2.97 2.79 2jz8A2 CYS 54 HB3 0.12 0.06 -0.14 -0.04 2.97 2.97 2jz8A2 SER 55 H -0.01 0.50 0.13 -0.55 8.46 8.53 2jz8A2 SER 55 HA -0.04 -0.02 0.26 -0.75 4.49 3.93 2jz8A2 SER 55 HB2 -0.01 0.26 0.21 -0.04 3.95 4.37 2jz8A2 SER 55 HB3 -0.03 -0.18 0.20 -0.04 3.93 3.88 2jz8A2 THR 56 H -0.08 0.12 0.13 -0.55 8.28 7.90 2jz8A2 THR 56 HA -0.16 0.15 0.20 -0.75 4.39 3.82 2jz8A2 THR 56 HB -0.34 0.15 0.02 -0.04 4.32 4.11 2jz8A2 THR 56 HG23 -0.43 -0.04 -0.13 -0.04 1.22 0.58 2jz8A2 LEU 57 H -0.14 0.73 0.42 -0.55 8.37 8.83 2jz8A2 LEU 57 HA -0.12 0.14 0.52 -0.75 4.35 4.13 2jz8A2 LEU 57 HB2 -0.06 -0.00 0.08 -0.04 1.64 1.62 2jz8A2 LEU 57 HB3 -0.07 -0.11 0.20 -0.04 1.64 1.62 2jz8A2 LEU 57 HG -0.01 -0.00 -0.39 -0.04 1.64 1.19 2jz8A2 LEU 57 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 2jz8A2 LEU 57 HD23 -0.01 0.00 -0.34 -0.04 0.89 0.50 2jz8A2 TYR 58 H -0.13 0.66 0.41 -0.55 8.29 8.68 2jz8A2 TYR 58 HA -0.08 0.33 0.69 -0.75 4.56 4.74 2jz8A2 TYR 58 HB2 0.02 -0.01 0.22 -0.04 3.06 3.24 2jz8A2 TYR 58 HB3 -0.04 -0.04 0.00 -0.04 2.98 2.86 2jz8A2 TYR 58 HD2 -0.06 0.01 -0.04 -0.04 7.15 7.01 2jz8A2 TYR 58 HE2 0.11 -0.08 -0.06 -0.04 6.85 6.78 2jz8A2 ARG 59 H -0.02 0.66 0.33 -0.55 8.46 8.88 2jz8A2 ARG 59 HA 0.04 0.09 0.73 -0.75 4.34 4.45 2jz8A2 ARG 59 HB2 -0.02 -0.00 -0.10 -0.04 1.90 1.74 2jz8A2 ARG 59 HB3 -0.04 -0.11 0.03 -0.04 1.80 1.65 2jz8A2 ARG 59 HG2 -0.03 -0.07 -0.11 -0.04 1.67 1.42 2jz8A2 ARG 59 HG3 -0.04 -0.00 -0.47 -0.04 1.67 1.12 2jz8A2 ARG 59 HD2 0.02 -0.00 0.07 -0.04 3.22 3.27 2jz8A2 ARG 59 HD3 -0.00 -0.09 -0.06 -0.04 3.22 3.02 2jz8A2 TYR 60 H 0.14 0.35 0.19 -0.55 8.29 8.43 2jz8A2 TYR 60 HA -0.04 0.26 0.74 -0.75 4.56 4.76 2jz8A2 TYR 60 HB2 -0.01 0.04 0.03 -0.04 3.06 3.09 2jz8A2 TYR 60 HB3 -0.01 0.07 0.22 -0.04 2.98 3.22 2jz8A2 TYR 60 HD2 -0.02 0.03 -0.25 -0.04 7.15 6.87 2jz8A2 TYR 60 HE2 -0.03 0.01 -0.27 -0.04 6.85 6.51 2jz8A2 ASP 61 H -0.29 0.51 0.27 -0.55 8.40 8.34 2jz8A2 ASP 61 HA -0.22 0.26 0.95 -0.75 4.63 4.86 2jz8A2 ASP 61 HB2 -0.12 0.06 -0.08 -0.04 2.71 2.52 2jz8A2 ASP 61 HB3 -0.17 -0.03 0.07 -0.04 2.70 2.53 2jz8A2 PRO 62 HA -0.35 0.13 0.31 -0.51 4.44 4.01 2jz8A2 PRO 62 HB2 -0.08 0.03 0.06 -0.04 2.28 2.25 2jz8A2 PRO 62 HB3 -0.11 0.04 0.06 -0.04 2.02 1.97 2jz8A2 PRO 62 HG2 -0.09 0.02 -0.01 -0.04 2.03 1.91 2jz8A2 PRO 62 HG3 -0.06 0.05 0.05 -0.04 2.03 2.03 2jz8A2 PRO 62 HD2 -0.14 0.05 0.20 -0.04 3.68 3.76 2jz8A2 PRO 62 HD3 -0.19 0.29 0.17 -0.04 3.65 3.89 2jz8A2 SER 63 H -0.16 -0.02 -0.54 -0.55 8.46 7.20 2jz8A2 SER 63 HA -0.08 0.22 0.85 -0.75 4.49 4.74 2jz8A2 SER 63 HB2 -0.07 -0.02 -0.02 -0.04 3.95 3.80 2jz8A2 SER 63 HB3 -0.07 -0.02 -0.05 -0.04 3.93 3.74 2jz8A2 LEU 64 H -0.17 0.12 -0.26 -0.55 8.37 7.52 2jz8A2 LEU 64 HA -0.08 0.08 0.54 -0.75 4.35 4.13 2jz8A2 LEU 64 HB2 -0.18 0.23 -0.00 -0.04 1.64 1.64 2jz8A2 LEU 64 HB3 -0.11 -0.11 0.03 -0.04 1.64 1.41 2jz8A2 LEU 64 HG -0.11 -0.10 -0.11 -0.04 1.64 1.28 2jz8A2 LEU 64 HD13 -0.12 0.02 -0.29 -0.04 0.93 0.49 2jz8A2 LEU 64 HD23 -0.06 0.00 -0.12 -0.04 0.89 0.67 2jz8A2 SER 65 H -0.09 0.21 0.14 -0.55 8.46 8.17 2jz8A2 SER 65 HA -0.22 0.25 0.54 -0.75 4.49 4.31 2jz8A2 SER 65 HB2 -0.01 -0.10 -0.01 -0.04 3.95 3.79 2jz8A2 SER 65 HB3 0.01 -0.10 0.20 -0.04 3.93 3.99 2jz8A2 TYR 66 H 0.03 0.20 0.19 -0.55 8.29 8.16 2jz8A2 TYR 66 HA 0.09 0.18 0.64 -0.75 4.56 4.72 2jz8A2 TYR 66 HB2 0.03 -0.02 0.09 -0.04 3.06 3.11 2jz8A2 TYR 66 HB3 0.03 0.04 0.13 -0.04 2.98 3.14 2jz8A2 TYR 66 HD2 0.06 -0.03 0.05 -0.04 7.15 7.18 2jz8A2 TYR 66 HE2 0.07 -0.06 0.07 -0.04 6.85 6.88 2jz8A2 ASN 67 H 0.09 -0.04 -0.16 -0.55 8.53 7.88 2jz8A2 ASN 67 HA 0.07 0.22 0.75 -0.75 4.76 5.05 2jz8A2 ASN 67 HB2 0.07 -0.01 0.01 -0.04 2.88 2.91 2jz8A2 ASN 67 HB3 0.04 -0.01 -0.01 -0.04 2.79 2.77 2jz8A2 ASN 67 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2jz8A2 ASN 67 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 2jz8A2 GLN 68 H 0.04 0.07 -0.46 -0.55 8.47 7.58 2jz8A2 GLN 68 HA 0.03 0.22 0.81 -0.75 4.36 4.66 2jz8A2 GLN 68 HB2 -0.03 -0.25 0.06 -0.04 2.15 1.89 2jz8A2 GLN 68 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 2jz8A2 GLN 68 HG2 0.00 0.08 -0.14 -0.04 2.40 2.31 2jz8A2 GLN 68 HG3 0.01 -0.15 -0.28 -0.04 2.39 1.93 2jz8A2 GLN 68 HE21 -0.00 -0.06 -0.10 -0.04 6.97 6.77 2jz8A2 GLN 68 HE22 -0.01 0.08 -0.07 -0.04 7.69 7.65 2jz8A2 THR 69 H -0.01 0.20 0.06 -0.55 8.28 7.99 2jz8A2 THR 69 HA -0.09 0.08 0.43 -0.75 4.39 4.06 2jz8A2 THR 69 HB 0.18 0.21 -0.12 -0.04 4.32 4.54 2jz8A2 THR 69 HG23 0.12 0.04 -0.20 -0.04 1.22 1.13 2jz8A2 ASN 70 H -0.13 0.14 0.20 -0.55 8.53 8.19 2jz8A2 ASN 70 HA -0.07 0.16 0.76 -0.75 4.76 4.85 2jz8A2 ASN 70 HB2 -0.14 -0.16 0.21 -0.04 2.88 2.75 2jz8A2 ASN 70 HB3 -0.20 -0.00 0.20 -0.04 2.79 2.75 2jz8A2 ASN 70 HD21 -0.04 -0.11 0.18 -0.04 7.03 7.02 2jz8A2 ASN 70 HD22 0.07 0.02 0.12 -0.04 7.74 7.91 2jz8A2 PRO 71 HA -0.01 0.06 0.30 -0.51 4.44 4.28 2jz8A2 PRO 71 HB2 0.06 0.03 -0.01 -0.04 2.28 2.32 2jz8A2 PRO 71 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2jz8A2 PRO 71 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 2jz8A2 PRO 71 HG3 0.01 0.07 0.12 -0.04 2.03 2.18 2jz8A2 PRO 71 HD2 -0.01 0.09 0.24 -0.04 3.68 3.97 2jz8A2 PRO 71 HD3 -0.02 0.21 0.29 -0.04 3.65 4.08 2jz8A2 THR 72 H 0.01 0.14 0.09 -0.55 8.28 7.96 2jz8A2 THR 72 HA 0.02 0.02 0.41 -0.75 4.39 4.08 2jz8A2 THR 72 HB -0.10 0.21 0.31 -0.04 4.32 4.70 2jz8A2 THR 72 HG23 0.05 0.01 -0.10 -0.04 1.22 1.13 2jz8A2 GLY 73 H -0.08 0.59 -0.26 -0.55 8.43 8.13 2jz8A2 GLY 73 HA2 -0.00 0.02 0.27 -0.51 4.01 3.78 2jz8A2 GLY 73 HA3 -0.01 0.22 0.97 -0.51 4.01 4.68 2jz8A2 CYS 74 H -0.02 0.25 0.12 -0.55 8.50 8.29 2jz8A2 CYS 74 HA 0.01 0.17 0.60 -0.75 4.58 4.60 2jz8A2 CYS 74 HB2 -0.03 -0.05 0.18 -0.04 2.97 3.03 2jz8A2 CYS 74 HB3 0.01 0.25 0.30 -0.04 2.97 3.50 2jz8A2 LEU 75 H 0.03 0.24 -0.80 -0.55 8.37 7.29 2jz8A2 LEU 75 HA 0.03 0.14 0.73 -0.75 4.35 4.50 2jz8A2 LEU 75 HB2 -0.01 -0.02 0.00 -0.04 1.64 1.57 2jz8A2 LEU 75 HB3 -0.04 0.07 -0.14 -0.04 1.64 1.49 2jz8A2 LEU 75 HG 0.01 0.02 -0.09 -0.04 1.64 1.54 2jz8A2 LEU 75 HD13 -0.10 0.03 -0.14 -0.04 0.93 0.68 2jz8A2 LEU 75 HD23 0.11 -0.04 -0.21 -0.04 0.89 0.71 2jz8A2 TYR 76 H -0.04 0.63 0.29 -0.55 8.29 8.62 2jz8A2 TYR 76 HA -0.11 0.03 0.52 -0.75 4.56 4.24 2jz8A2 TYR 76 HB2 -0.06 0.05 -0.38 -0.04 3.06 2.63 2jz8A2 TYR 76 HB3 -0.56 0.06 0.04 -0.04 2.98 2.49 2jz8A2 TYR 76 HD2 -0.18 -0.02 -0.06 -0.04 7.15 6.85 2jz8A2 TYR 76 HE2 0.13 -0.02 -0.07 -0.04 6.85 6.85 2jz8A2 ASN 77 H -0.31 0.32 0.26 -0.55 8.53 8.26 2jz8A2 ASN 77 HA -0.27 0.22 0.75 -0.75 4.76 4.70 2jz8A2 ASN 77 HB2 -0.09 0.02 0.01 -0.04 2.88 2.78 2jz8A2 ASN 77 HB3 -0.10 0.02 -0.27 -0.04 2.79 2.40 2jz8A2 ASN 77 HD21 -0.11 0.18 -0.10 -0.04 7.03 6.95 2jz8A2 ASN 77 HD22 -0.11 -0.03 0.01 -0.04 7.74 7.57 2jz8A2 PRO 78 HA -0.17 0.09 0.45 -0.51 4.44 4.29 2jz8A2 PRO 78 HB2 -0.07 0.00 0.23 -0.04 2.28 2.40 2jz8A2 PRO 78 HB3 -0.09 0.03 0.10 -0.04 2.02 2.02 2jz8A2 PRO 78 HG2 -0.05 0.04 0.08 -0.04 2.03 2.06 2jz8A2 PRO 78 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 2jz8A2 PRO 78 HD2 -0.08 0.10 0.10 -0.04 3.68 3.76 2jz8A2 PRO 78 HD3 -0.13 0.19 0.19 -0.04 3.65 3.86 2jz8A2 LYS 79 H -0.16 0.65 -0.01 -0.55 8.42 8.36 2jz8A2 LYS 79 HA -0.06 0.07 0.52 -0.75 4.32 4.10 2jz8A2 LYS 79 HB2 -0.10 0.03 -0.01 -0.04 1.87 1.75 2jz8A2 LYS 79 HB3 -0.13 -0.01 0.10 -0.04 1.79 1.71 2jz8A2 LYS 79 HG2 -0.04 -0.02 -0.35 -0.04 1.46 1.00 2jz8A2 LYS 79 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.34 2jz8A2 LYS 79 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 2jz8A2 LYS 79 HD3 -0.08 -0.00 -0.04 -0.04 1.68 1.52 2jz8A2 LYS 79 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2jz8A2 LYS 79 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 2jz8A2 LEU 80 H -0.03 0.17 0.15 -0.55 8.37 8.11 2jz8A2 LEU 80 HA -0.03 0.06 0.57 -0.75 4.35 4.20 2jz8A2 LEU 80 HB2 -0.02 -0.02 0.25 -0.04 1.64 1.81 2jz8A2 LEU 80 HB3 -0.02 0.03 0.11 -0.04 1.64 1.72 2jz8A2 LEU 80 HG -0.03 0.06 0.11 -0.04 1.64 1.73 2jz8A2 LEU 80 HD13 -0.02 -0.00 0.05 -0.04 0.93 0.91 2jz8A2 LEU 80 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 2jz8A2 GLU 81 H 0.02 0.25 0.25 -0.55 8.60 8.58 2jz8A2 GLU 81 HA 0.05 0.26 0.84 -0.75 4.29 4.69 2jz8A2 GLU 81 HB2 0.12 -0.02 -0.04 -0.04 2.09 2.12 2jz8A2 GLU 81 HB3 0.12 -0.10 0.11 -0.04 1.99 2.08 2jz8A2 GLU 81 HG2 0.02 0.08 -0.23 -0.04 2.34 2.18 2jz8A2 GLU 81 HG3 -0.01 0.04 -0.31 -0.04 2.34 2.02 2jz8A2 HIS 82 H 0.20 0.17 0.02 -0.55 8.41 8.26 2jz8A2 HIS 82 HA 0.12 0.11 0.46 -0.75 4.63 4.56 2jz8A2 HIS 82 HB2 0.06 -0.02 0.12 -0.04 3.26 3.38 2jz8A2 HIS 82 HB3 0.08 0.04 0.16 -0.04 3.20 3.44 2jz8A2 HIS 82 HD2 -0.09 0.04 -0.08 -0.04 6.97 6.80 2jz8A2 HIS 82 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2jz8A2 HIS 83 H 0.22 0.71 -0.27 -0.55 8.41 8.52 2jz8A2 HIS 83 HA 0.10 -0.03 0.32 -0.75 4.63 4.27 2jz8A2 HIS 83 HB2 -0.10 0.15 -0.05 -0.04 3.26 3.22 2jz8A2 HIS 83 HB3 -0.02 0.01 -0.06 -0.04 3.20 3.08 2jz8A2 HIS 83 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.90 2jz8A2 HIS 83 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70 2jz8A2 HIS 84 H 0.21 0.10 -0.01 -0.55 8.41 8.16 2jz8A2 HIS 84 HA 0.13 0.18 0.29 -0.75 4.63 4.48 2jz8A2 HIS 84 HB2 0.07 -0.01 0.01 -0.04 3.26 3.29 2jz8A2 HIS 84 HB3 0.08 -0.05 0.16 -0.04 3.20 3.35 2jz8A2 HIS 84 HD2 0.10 -0.01 -0.13 -0.04 6.97 6.89 2jz8A2 HIS 84 HE1 0.04 -0.03 -0.06 -0.04 7.75 7.64 2jz8A2 HIS 85 H 0.34 0.09 0.03 -0.55 8.41 8.33 2jz8A2 HIS 85 HA 0.05 0.28 0.79 -0.75 4.63 5.00 2jz8A2 HIS 85 HB2 0.37 -0.03 -0.05 -0.04 3.26 3.51 2jz8A2 HIS 85 HB3 0.23 0.02 0.02 -0.04 3.20 3.42 2jz8A2 HIS 85 HD2 0.28 0.01 -0.04 -0.04 6.97 7.17 2jz8A2 HIS 85 HE1 0.10 0.02 0.02 -0.04 7.75 7.84 2jz8A2 HIS 86 H 0.24 0.06 -0.59 -0.55 8.41 7.57 2jz8A2 HIS 86 HA 0.08 0.13 0.47 -0.75 4.63 4.56 2jz8A2 HIS 86 HB2 0.03 0.13 -0.15 -0.04 3.26 3.23 2jz8A2 HIS 86 HB3 0.01 -0.08 0.04 -0.04 3.20 3.13 2jz8A2 HIS 86 HD2 -0.01 -0.04 -0.06 -0.04 6.97 6.81 2jz8A2 HIS 86 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 2jz8A2 HIS 87 H 0.07 0.21 -0.11 -0.55 8.41 8.03 2jz8A2 HIS 87 HA 0.25 0.19 0.39 -0.75 4.63 4.71 2jz8A2 HIS 87 HB2 0.04 0.08 -0.02 -0.04 3.26 3.32 2jz8A2 HIS 87 HB3 -0.02 -0.01 0.05 -0.04 3.20 3.17 2jz8A2 HIS 87 HD2 -0.04 -0.03 0.02 -0.04 6.97 6.86 2jz8A2 HIS 87 HE1 -0.05 -0.00 0.02 -0.04 7.75 7.68