============================================================================= 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 -6.066 -14.521 -2.233 -99.200 -91.000 HIS 8 0.900 -6.198 -2.138 -4.417 -99.200 -91.000 PHE 9 1.000 -3.197 3.562 1.815 -99.200 -91.000 TYR 15 0.840 3.245 9.154 -4.767 -99.200 -91.000 PHE 25 1.000 -0.031 -0.185 0.647 -99.200 -91.000 PHE 34 1.000 7.438 -1.946 -13.723 -99.200 -91.000 HIS 36 0.900 4.939 -7.924 -15.107 -99.200 -91.000 HIS 38 0.900 6.316 1.311 -9.558 -99.200 -91.000 PHE 40 1.000 5.256 -8.532 -5.701 -99.200 -91.000 TYR 53 0.840 12.081 1.629 -11.389 -99.200 -91.000 TYR 58 0.840 3.744 2.951 0.238 -99.200 -91.000 TYR 60 0.840 4.313 -2.584 10.911 -99.200 -91.000 TYR 66 0.840 -7.199 -3.365 9.858 -99.200 -91.000 TYR 76 0.840 -7.057 5.089 -7.893 -99.200 -91.000 HIS 82 0.900 -19.028 -0.686 -16.767 -99.200 -91.000 HIS 83 0.900 -27.782 -0.010 -16.905 -99.200 -91.000 HIS 84 0.900 -25.060 -3.854 -19.916 -99.200 -91.000 HIS 85 0.900 -19.274 1.707 -24.891 -99.200 -91.000 HIS 86 0.900 -23.016 8.053 -21.290 -99.200 -91.000 HIS 87 0.900 -21.819 6.987 -28.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A18 MET 1 HA 0.03 -0.05 0.17 -0.75 4.52 3.91 2jz8A18 MET 1 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 2jz8A18 MET 1 HB3 -0.00 -0.02 0.09 -0.04 2.03 2.06 2jz8A18 MET 1 HG2 0.02 -0.00 0.03 -0.04 2.63 2.64 2jz8A18 MET 1 HG3 0.04 -0.00 0.03 -0.04 2.56 2.59 2jz8A18 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2jz8A18 ALA 2 H -0.24 0.29 0.14 -0.55 8.40 8.05 2jz8A18 ALA 2 HA -0.16 0.02 0.35 -0.75 4.34 3.79 2jz8A18 ALA 2 HB3 -0.16 0.05 -0.03 -0.04 1.41 1.23 2jz8A18 ASP 3 H -0.21 0.15 0.12 -0.55 8.40 7.91 2jz8A18 ASP 3 HA -0.32 0.15 0.88 -0.75 4.63 4.59 2jz8A18 ASP 3 HB2 -0.10 0.03 0.09 -0.04 2.71 2.69 2jz8A18 ASP 3 HB3 -0.09 0.03 0.11 -0.04 2.70 2.71 2jz8A18 TYR 4 H -0.10 0.18 0.11 -0.55 8.29 7.94 2jz8A18 TYR 4 HA -0.00 0.20 0.52 -0.75 4.56 4.52 2jz8A18 TYR 4 HB2 0.01 0.00 0.06 -0.04 3.06 3.10 2jz8A18 TYR 4 HB3 0.01 0.02 0.13 -0.04 2.98 3.10 2jz8A18 TYR 4 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.04 2jz8A18 TYR 4 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.76 2jz8A18 ASN 5 H 0.01 0.05 -0.48 -0.55 8.53 7.57 2jz8A18 ASN 5 HA 0.06 0.25 0.91 -0.75 4.76 5.22 2jz8A18 ASN 5 HB2 0.03 -0.05 0.13 -0.04 2.88 2.95 2jz8A18 ASN 5 HB3 0.05 0.06 0.07 -0.04 2.79 2.92 2jz8A18 ASN 5 HD21 0.06 0.02 -0.03 -0.04 7.03 7.04 2jz8A18 ASN 5 HD22 0.04 -0.01 0.00 -0.04 7.74 7.73 2jz8A18 ILE 6 H -0.08 0.21 -0.19 -0.55 8.25 7.64 2jz8A18 ILE 6 HA -0.08 0.12 0.56 -0.75 4.18 4.03 2jz8A18 ILE 6 HB -0.28 0.06 -0.00 -0.04 1.89 1.63 2jz8A18 ILE 6 HG12 -0.19 0.01 -0.02 -0.04 1.49 1.25 2jz8A18 ILE 6 HG13 -0.56 0.02 -0.22 -0.04 1.21 0.40 2jz8A18 ILE 6 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 2jz8A18 ILE 6 HD13 -0.28 -0.02 -0.11 -0.04 0.88 0.43 2jz8A18 PRO 7 HA 0.04 0.04 0.40 -0.51 4.44 4.42 2jz8A18 PRO 7 HB2 0.54 -0.04 0.08 -0.04 2.28 2.82 2jz8A18 PRO 7 HB3 0.26 0.04 0.07 -0.04 2.02 2.35 2jz8A18 PRO 7 HG2 0.16 0.01 0.10 -0.04 2.03 2.25 2jz8A18 PRO 7 HG3 0.07 0.08 0.10 -0.04 2.03 2.23 2jz8A18 PRO 7 HD2 -0.04 0.09 0.20 -0.04 3.68 3.89 2jz8A18 PRO 7 HD3 -0.00 0.15 0.26 -0.04 3.65 4.01 2jz8A18 HIS 8 H 0.11 0.17 0.23 -0.55 8.41 8.37 2jz8A18 HIS 8 HA 0.13 0.14 0.86 -0.75 4.63 5.00 2jz8A18 HIS 8 HB2 0.10 0.08 0.18 -0.04 3.26 3.59 2jz8A18 HIS 8 HB3 0.17 0.03 0.12 -0.04 3.20 3.48 2jz8A18 HIS 8 HD2 -0.02 -0.03 0.00 -0.04 6.97 6.87 2jz8A18 HIS 8 HE1 -0.00 -0.04 0.04 -0.04 7.75 7.70 2jz8A18 PHE 9 H 0.52 0.22 0.22 -0.55 8.34 8.74 2jz8A18 PHE 9 HA 0.19 -0.04 0.98 -0.75 4.62 4.99 2jz8A18 PHE 9 HB2 0.36 0.04 0.07 -0.04 3.15 3.57 2jz8A18 PHE 9 HB3 0.14 0.08 0.01 -0.04 3.06 3.24 2jz8A18 PHE 9 HD2 0.18 -0.03 -0.44 -0.04 7.28 6.96 2jz8A18 PHE 9 HE2 0.10 -0.01 -0.03 -0.04 7.38 7.40 2jz8A18 PHE 9 HZ 0.03 -0.00 0.00 -0.04 7.32 7.31 2jz8A18 GLN 10 H 0.10 0.07 0.10 -0.55 8.47 8.19 2jz8A18 GLN 10 HA -0.07 0.20 0.72 -0.75 4.36 4.46 2jz8A18 GLN 10 HB2 -0.15 0.04 -0.07 -0.04 2.15 1.93 2jz8A18 GLN 10 HB3 -0.08 0.01 -0.21 -0.04 2.02 1.70 2jz8A18 GLN 10 HG2 0.08 -0.17 -0.91 -0.04 2.40 1.36 2jz8A18 GLN 10 HG3 0.02 0.07 -0.27 -0.04 2.39 2.17 2jz8A18 GLN 10 HE21 0.02 0.43 -0.04 -0.04 6.97 7.35 2jz8A18 GLN 10 HE22 0.06 -0.12 -0.03 -0.04 7.69 7.55 2jz8A18 ASN 11 H -0.03 0.20 0.02 -0.55 8.53 8.17 2jz8A18 ASN 11 HA 0.12 0.16 0.79 -0.75 4.76 5.08 2jz8A18 ASN 11 HB2 0.13 -0.12 -0.08 -0.04 2.88 2.77 2jz8A18 ASN 11 HB3 0.45 0.04 -0.13 -0.04 2.79 3.11 2jz8A18 ASN 11 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.86 2jz8A18 ASN 11 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 2jz8A18 ASP 12 H 0.04 0.18 0.10 -0.55 8.40 8.18 2jz8A18 ASP 12 HA 0.01 0.21 0.70 -0.75 4.63 4.79 2jz8A18 ASP 12 HB2 0.01 0.28 0.11 -0.04 2.71 3.07 2jz8A18 ASP 12 HB3 0.01 -0.15 0.20 -0.04 2.70 2.71 2jz8A18 LEU 13 H 0.02 0.11 0.14 -0.55 8.37 8.08 2jz8A18 LEU 13 HA -0.01 0.26 0.86 -0.75 4.35 4.70 2jz8A18 LEU 13 HB2 -0.01 0.02 0.15 -0.04 1.64 1.76 2jz8A18 LEU 13 HB3 -0.00 0.02 0.02 -0.04 1.64 1.63 2jz8A18 LEU 13 HG 0.01 -0.12 0.09 -0.04 1.64 1.58 2jz8A18 LEU 13 HD13 -0.00 0.03 -0.24 -0.04 0.93 0.68 2jz8A18 LEU 13 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2jz8A18 GLY 14 H 0.02 -0.05 -0.22 -0.55 8.43 7.63 2jz8A18 GLY 14 HA2 -0.12 0.05 0.21 -0.51 4.01 3.65 2jz8A18 GLY 14 HA3 -0.11 0.26 0.88 -0.51 4.01 4.54 2jz8A18 TYR 15 H -0.36 0.34 0.17 -0.55 8.29 7.89 2jz8A18 TYR 15 HA -0.04 0.07 0.38 -0.75 4.56 4.21 2jz8A18 TYR 15 HB2 -0.08 -0.04 -0.02 -0.04 3.06 2.88 2jz8A18 TYR 15 HB3 -0.02 0.10 -0.09 -0.04 2.98 2.92 2jz8A18 TYR 15 HD2 -0.02 0.03 -0.28 -0.04 7.15 6.84 2jz8A18 TYR 15 HE2 0.00 0.05 -0.12 -0.04 6.85 6.74 2jz8A18 LYS 16 H 0.08 0.07 0.02 -0.55 8.42 8.03 2jz8A18 LYS 16 HA 0.07 0.23 0.19 -0.75 4.32 4.05 2jz8A18 LYS 16 HB2 -0.02 0.16 -0.17 -0.04 1.87 1.79 2jz8A18 LYS 16 HB3 -0.01 -0.04 -0.10 -0.04 1.79 1.61 2jz8A18 LYS 16 HG2 -0.00 -0.04 -0.21 -0.04 1.46 1.17 2jz8A18 LYS 16 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 2jz8A18 LYS 16 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 2jz8A18 LYS 16 HD3 -0.02 0.05 -0.03 -0.04 1.68 1.63 2jz8A18 LYS 16 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2jz8A18 LYS 16 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.84 2jz8A18 ILE 17 H -0.01 0.13 0.04 -0.55 8.25 7.87 2jz8A18 ILE 17 HA -0.08 0.17 0.28 -0.75 4.18 3.79 2jz8A18 ILE 17 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 2jz8A18 ILE 17 HG12 -0.02 0.03 -0.04 -0.04 1.49 1.42 2jz8A18 ILE 17 HG13 -0.01 -0.09 -0.51 -0.04 1.21 0.56 2jz8A18 ILE 17 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.70 2jz8A18 ILE 17 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 2jz8A18 ILE 18 H -0.27 0.89 0.11 -0.55 8.25 8.43 2jz8A18 ILE 18 HA -0.12 0.09 1.00 -0.75 4.18 4.41 2jz8A18 ILE 18 HB -0.96 0.03 0.05 -0.04 1.89 0.97 2jz8A18 ILE 18 HG12 -0.09 0.03 -0.07 -0.04 1.49 1.33 2jz8A18 ILE 18 HG13 -0.24 -0.08 -0.18 -0.04 1.21 0.67 2jz8A18 ILE 18 HG23 -0.18 -0.02 -0.19 -0.04 0.93 0.50 2jz8A18 ILE 18 HD13 -0.27 -0.01 -0.11 -0.04 0.88 0.45 2jz8A18 GLU 19 H -0.05 0.16 0.15 -0.55 8.60 8.31 2jz8A18 GLU 19 HA -0.04 0.08 0.95 -0.75 4.29 4.53 2jz8A18 GLU 19 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 2jz8A18 GLU 19 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 2jz8A18 GLU 19 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.23 2jz8A18 GLU 19 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.21 2jz8A18 ILE 20 H 0.01 0.79 0.40 -0.55 8.25 8.90 2jz8A18 ILE 20 HA 0.01 0.10 0.99 -0.75 4.18 4.51 2jz8A18 ILE 20 HB -0.14 -0.05 0.01 -0.04 1.89 1.67 2jz8A18 ILE 20 HG12 -0.01 -0.02 -0.14 -0.04 1.49 1.27 2jz8A18 ILE 20 HG13 0.05 0.04 -0.15 -0.04 1.21 1.10 2jz8A18 ILE 20 HG23 -0.48 0.00 -0.23 -0.04 0.93 0.17 2jz8A18 ILE 20 HD13 -0.26 0.00 -0.23 -0.04 0.88 0.35 2jz8A18 GLY 21 H 0.07 0.17 0.12 -0.55 8.43 8.25 2jz8A18 GLY 21 HA2 0.21 0.20 0.75 -0.51 4.01 4.65 2jz8A18 GLY 21 HA3 0.13 0.18 0.31 -0.51 4.01 4.12 2jz8A18 VAL 22 H 0.13 0.13 -0.54 -0.55 8.24 7.41 2jz8A18 VAL 22 HA 0.08 0.18 0.89 -0.75 4.13 4.53 2jz8A18 VAL 22 HB 0.07 0.04 -0.09 -0.04 2.12 2.09 2jz8A18 VAL 22 HG13 0.07 -0.07 0.10 -0.04 0.97 1.04 2jz8A18 VAL 22 HG23 0.10 -0.01 -0.12 -0.04 0.95 0.88 2jz8A18 LYS 23 H -0.12 0.13 0.14 -0.55 8.42 8.02 2jz8A18 LYS 23 HA -0.77 0.15 0.47 -0.75 4.32 3.41 2jz8A18 LYS 23 HB2 -0.22 0.01 0.10 -0.04 1.87 1.71 2jz8A18 LYS 23 HB3 -0.15 0.00 -0.00 -0.04 1.79 1.59 2jz8A18 LYS 23 HG2 -0.53 0.04 0.00 -0.04 1.46 0.93 2jz8A18 LYS 23 HG3 -0.14 0.01 -0.00 -0.04 1.46 1.28 2jz8A18 LYS 23 HD2 -0.12 -0.07 -0.09 -0.04 1.69 1.36 2jz8A18 LYS 23 HD3 -0.25 -0.02 0.12 -0.04 1.68 1.48 2jz8A18 LYS 23 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2jz8A18 LYS 23 HE3 -0.04 -0.01 -0.25 -0.04 2.99 2.65 2jz8A18 GLU 24 H -0.06 0.05 0.02 -0.55 8.60 8.07 2jz8A18 GLU 24 HA -0.03 0.23 1.01 -0.75 4.29 4.75 2jz8A18 GLU 24 HB2 -0.01 0.05 -0.02 -0.04 2.09 2.07 2jz8A18 GLU 24 HB3 -0.03 -0.02 -0.03 -0.04 1.99 1.87 2jz8A18 GLU 24 HG2 -0.01 0.00 0.07 -0.04 2.34 2.35 2jz8A18 GLU 24 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.30 2jz8A18 PHE 25 H 0.03 0.60 0.27 -0.55 8.34 8.68 2jz8A18 PHE 25 HA -0.16 0.11 0.55 -0.75 4.62 4.37 2jz8A18 PHE 25 HB2 -0.22 0.02 -0.43 -0.04 3.15 2.48 2jz8A18 PHE 25 HB3 -0.37 -0.00 -0.13 -0.04 3.06 2.52 2jz8A18 PHE 25 HD2 -0.50 -0.01 -0.10 -0.04 7.28 6.63 2jz8A18 PHE 25 HE2 -0.38 -0.04 -0.01 -0.04 7.38 6.90 2jz8A18 PHE 25 HZ -0.57 -0.13 0.00 -0.04 7.32 6.58 2jz8A18 MET 26 H -1.04 0.29 0.13 -0.55 8.47 7.30 2jz8A18 MET 26 HA -0.16 0.11 0.72 -0.75 4.52 4.44 2jz8A18 MET 26 HB2 -0.20 -0.02 -0.17 -0.04 2.15 1.72 2jz8A18 MET 26 HB3 -0.28 0.01 -0.07 -0.04 2.03 1.65 2jz8A18 MET 26 HG2 -0.25 0.11 -0.25 -0.04 2.63 2.19 2jz8A18 MET 26 HG3 -0.35 0.11 -0.19 -0.04 2.56 2.09 2jz8A18 MET 26 HE3 -1.17 -0.03 -0.42 -0.04 2.10 0.45 2jz8A18 CYS 27 H -0.11 0.63 0.22 -0.55 8.50 8.69 2jz8A18 CYS 27 HA 0.03 -0.00 0.41 -0.75 4.58 4.27 2jz8A18 CYS 27 HB2 0.08 -0.02 0.06 -0.04 2.97 3.05 2jz8A18 CYS 27 HB3 0.09 -0.21 0.20 -0.04 2.97 3.01 2jz8A18 VAL 28 H 0.08 0.07 0.18 -0.55 8.24 8.02 2jz8A18 VAL 28 HA 0.05 0.15 0.82 -0.75 4.13 4.40 2jz8A18 VAL 28 HB 0.14 0.01 0.12 -0.04 2.12 2.34 2jz8A18 VAL 28 HG13 0.13 0.07 0.05 -0.04 0.97 1.17 2jz8A18 VAL 28 HG23 0.16 -0.07 0.17 -0.04 0.95 1.18 2jz8A18 GLY 29 H 0.06 0.30 0.18 -0.55 8.43 8.43 2jz8A18 GLY 29 HA2 -0.02 0.12 0.46 -0.51 4.01 4.07 2jz8A18 GLY 29 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.74 2jz8A18 ALA 30 H 0.00 0.12 -0.02 -0.55 8.40 7.95 2jz8A18 ALA 30 HA -0.07 0.16 0.55 -0.75 4.34 4.23 2jz8A18 ALA 30 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 2jz8A18 THR 31 H 0.02 0.04 0.05 -0.55 8.28 7.84 2jz8A18 THR 31 HA 0.05 0.23 0.79 -0.75 4.39 4.71 2jz8A18 THR 31 HB 0.02 0.05 -0.00 -0.04 4.32 4.34 2jz8A18 THR 31 HG23 0.03 0.01 -0.02 -0.04 1.22 1.19 2jz8A18 GLN 32 H 0.02 0.06 0.04 -0.55 8.47 8.04 2jz8A18 GLN 32 HA 0.02 0.31 0.87 -0.75 4.36 4.81 2jz8A18 GLN 32 HB2 -0.00 -0.06 0.12 -0.04 2.15 2.16 2jz8A18 GLN 32 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.98 2jz8A18 GLN 32 HG2 0.00 -0.07 -0.23 -0.04 2.40 2.06 2jz8A18 GLN 32 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.27 2jz8A18 GLN 32 HE21 0.01 0.24 -0.09 -0.04 6.97 7.09 2jz8A18 GLN 32 HE22 0.01 -0.02 0.04 -0.04 7.69 7.67 2jz8A18 PRO 33 HA -0.02 -0.02 0.37 -0.51 4.44 4.25 2jz8A18 PRO 33 HB2 0.10 0.09 -0.13 -0.04 2.28 2.29 2jz8A18 PRO 33 HB3 -0.00 0.05 -0.42 -0.04 2.02 1.61 2jz8A18 PRO 33 HG2 0.06 0.07 -0.06 -0.04 2.03 2.05 2jz8A18 PRO 33 HG3 0.05 -0.03 -0.21 -0.04 2.03 1.80 2jz8A18 PRO 33 HD2 0.05 0.19 0.08 -0.04 3.68 3.97 2jz8A18 PRO 33 HD3 0.04 0.37 -0.17 -0.04 3.65 3.85 2jz8A18 PHE 34 H 0.11 0.26 -0.16 -0.55 8.34 7.99 2jz8A18 PHE 34 HA 0.01 0.04 0.34 -0.75 4.62 4.26 2jz8A18 PHE 34 HB2 0.41 0.22 -0.24 -0.04 3.15 3.49 2jz8A18 PHE 34 HB3 0.11 0.53 -0.17 -0.04 3.06 3.48 2jz8A18 PHE 34 HD2 0.03 0.03 -0.01 -0.04 7.28 7.29 2jz8A18 PHE 34 HE2 -0.17 -0.00 0.00 -0.04 7.38 7.16 2jz8A18 PHE 34 HZ -0.12 -0.02 0.01 -0.04 7.32 7.15 2jz8A18 ASP 35 H -1.38 0.14 0.10 -0.55 8.40 6.71 2jz8A18 ASP 35 HA -0.31 0.06 0.49 -0.75 4.63 4.11 2jz8A18 ASP 35 HB2 -0.62 -0.01 0.12 -0.04 2.71 2.15 2jz8A18 ASP 35 HB3 -0.84 -0.00 0.07 -0.04 2.70 1.88 2jz8A18 HIS 36 H 0.24 0.04 -0.26 -0.55 8.41 7.88 2jz8A18 HIS 36 HA 0.07 0.19 0.62 -0.75 4.63 4.76 2jz8A18 HIS 36 HB2 0.27 0.02 -0.07 -0.04 3.26 3.44 2jz8A18 HIS 36 HB3 0.10 0.05 0.08 -0.04 3.20 3.40 2jz8A18 HIS 36 HD2 0.03 0.05 0.03 -0.04 6.97 7.04 2jz8A18 HIS 36 HE1 0.04 -0.03 -0.05 -0.04 7.75 7.66 2jz8A18 PRO 37 HA 0.06 0.04 0.48 -0.51 4.44 4.50 2jz8A18 PRO 37 HB2 -0.23 -0.02 -0.06 -0.04 2.28 1.93 2jz8A18 PRO 37 HB3 -0.09 0.05 -0.01 -0.04 2.02 1.93 2jz8A18 PRO 37 HG2 -0.02 0.02 0.02 -0.04 2.03 2.01 2jz8A18 PRO 37 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 2jz8A18 PRO 37 HD2 0.12 0.07 0.14 -0.04 3.68 3.97 2jz8A18 PRO 37 HD3 0.13 0.15 0.07 -0.04 3.65 3.96 2jz8A18 HIS 38 H 0.08 0.20 0.05 -0.55 8.41 8.20 2jz8A18 HIS 38 HA -0.23 0.03 -0.04 -0.75 4.63 3.63 2jz8A18 HIS 38 HB2 -0.02 0.04 -0.06 -0.04 3.26 3.18 2jz8A18 HIS 38 HB3 -0.08 -0.17 0.09 -0.04 3.20 2.99 2jz8A18 HIS 38 HD2 -0.11 -0.06 -0.02 -0.04 6.97 6.74 2jz8A18 HIS 38 HE1 0.16 0.12 -0.07 -0.04 7.75 7.92 2jz8A18 ILE 39 H -0.08 0.16 0.06 -0.55 8.25 7.84 2jz8A18 ILE 39 HA -0.17 0.17 0.88 -0.75 4.18 4.31 2jz8A18 ILE 39 HB -0.04 -0.10 0.01 -0.04 1.89 1.72 2jz8A18 ILE 39 HG12 -0.76 -0.04 -0.62 -0.04 1.49 0.03 2jz8A18 ILE 39 HG13 -0.18 0.02 -0.10 -0.04 1.21 0.91 2jz8A18 ILE 39 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 2jz8A18 ILE 39 HD13 -0.20 0.03 0.05 -0.04 0.88 0.72 2jz8A18 PHE 40 H 0.12 0.17 0.12 -0.55 8.34 8.21 2jz8A18 PHE 40 HA -0.05 0.07 0.68 -0.75 4.62 4.57 2jz8A18 PHE 40 HB2 -0.03 -0.01 0.14 -0.04 3.15 3.20 2jz8A18 PHE 40 HB3 -0.04 -0.00 -0.01 -0.04 3.06 2.97 2jz8A18 PHE 40 HD2 -0.04 -0.00 0.01 -0.04 7.28 7.22 2jz8A18 PHE 40 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.29 2jz8A18 PHE 40 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 2jz8A18 ILE 41 H 0.04 0.53 0.29 -0.55 8.25 8.55 2jz8A18 ILE 41 HA 0.03 0.18 0.93 -0.75 4.18 4.56 2jz8A18 ILE 41 HB -0.06 -0.04 -0.12 -0.04 1.89 1.64 2jz8A18 ILE 41 HG12 -0.01 0.06 -0.30 -0.04 1.49 1.19 2jz8A18 ILE 41 HG13 -0.06 0.07 -0.40 -0.04 1.21 0.77 2jz8A18 ILE 41 HG23 -0.04 -0.00 -0.17 -0.04 0.93 0.68 2jz8A18 ILE 41 HD13 -0.29 -0.03 -0.21 -0.04 0.88 0.31 2jz8A18 ASP 42 H 0.04 0.19 0.02 -0.55 8.40 8.10 2jz8A18 ASP 42 HA -0.00 0.22 0.99 -0.75 4.63 5.08 2jz8A18 ASP 42 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 2jz8A18 ASP 42 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 2jz8A18 MET 43 H -0.04 0.28 0.12 -0.55 8.47 8.28 2jz8A18 MET 43 HA 0.01 0.14 0.83 -0.75 4.52 4.75 2jz8A18 MET 43 HB2 -0.13 0.30 0.22 -0.04 2.15 2.49 2jz8A18 MET 43 HB3 0.01 -0.08 0.21 -0.04 2.03 2.13 2jz8A18 MET 43 HG2 -0.01 0.04 -0.38 -0.04 2.63 2.25 2jz8A18 MET 43 HG3 0.02 0.06 -0.04 -0.04 2.56 2.56 2jz8A18 MET 43 HE3 0.09 -0.06 -0.19 -0.04 2.10 1.90 2jz8A18 GLY 44 H -0.01 0.13 -0.27 -0.55 8.43 7.74 2jz8A18 GLY 44 HA2 -0.00 0.08 0.46 -0.51 4.01 4.03 2jz8A18 GLY 44 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 2jz8A18 SER 45 H 0.01 0.10 -0.31 -0.55 8.46 7.72 2jz8A18 SER 45 HA 0.03 0.06 0.25 -0.75 4.49 4.08 2jz8A18 SER 45 HB2 0.02 0.20 -0.00 -0.04 3.95 4.12 2jz8A18 SER 45 HB3 0.01 -0.04 0.07 -0.04 3.93 3.94 2jz8A18 THR 46 H 0.05 0.06 0.05 -0.55 8.28 7.89 2jz8A18 THR 46 HA 0.02 0.18 0.60 -0.75 4.39 4.44 2jz8A18 THR 46 HB 0.04 -0.02 -0.15 -0.04 4.32 4.15 2jz8A18 THR 46 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 2jz8A18 ASP 47 H 0.07 0.05 0.08 -0.55 8.40 8.06 2jz8A18 ASP 47 HA 0.08 0.11 0.43 -0.75 4.63 4.50 2jz8A18 ASP 47 HB2 0.03 -0.05 -0.17 -0.04 2.71 2.48 2jz8A18 ASP 47 HB3 0.02 0.19 0.30 -0.04 2.70 3.17 2jz8A18 GLU 48 H 0.03 0.74 -0.25 -0.55 8.60 8.57 2jz8A18 GLU 48 HA 0.04 0.15 0.85 -0.75 4.29 4.58 2jz8A18 GLU 48 HB2 0.01 -0.03 -0.11 -0.04 2.09 1.92 2jz8A18 GLU 48 HB3 0.01 0.02 -0.10 -0.04 1.99 1.89 2jz8A18 GLU 48 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 2jz8A18 GLU 48 HG3 0.02 0.03 0.16 -0.04 2.34 2.50 2jz8A18 LYS 49 H 0.06 0.85 0.09 -0.55 8.42 8.87 2jz8A18 LYS 49 HA 0.04 0.16 0.91 -0.75 4.32 4.67 2jz8A18 LYS 49 HB2 0.06 -0.02 -0.08 -0.04 1.87 1.78 2jz8A18 LYS 49 HB3 0.07 -0.04 0.01 -0.04 1.79 1.79 2jz8A18 LYS 49 HG2 0.04 0.06 -0.00 -0.04 1.46 1.52 2jz8A18 LYS 49 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.38 2jz8A18 LYS 49 HD2 0.03 0.14 -0.07 -0.04 1.69 1.75 2jz8A18 LYS 49 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2jz8A18 LYS 49 HE2 0.03 -0.12 0.11 -0.04 2.99 2.96 2jz8A18 LYS 49 HE3 0.02 -0.00 0.04 -0.04 2.99 3.01 2jz8A18 ILE 50 H 0.04 0.23 0.14 -0.55 8.25 8.11 2jz8A18 ILE 50 HA 0.07 -0.10 0.85 -0.75 4.18 4.24 2jz8A18 ILE 50 HB 0.02 0.05 0.09 -0.04 1.89 2.02 2jz8A18 ILE 50 HG12 0.04 0.11 -0.11 -0.04 1.49 1.49 2jz8A18 ILE 50 HG13 0.04 -0.35 0.23 -0.04 1.21 1.09 2jz8A18 ILE 50 HG23 0.01 0.02 -0.02 -0.04 0.93 0.91 2jz8A18 ILE 50 HD13 0.01 0.03 0.03 -0.04 0.88 0.92 2jz8A18 CYS 51 H 0.11 -0.05 0.14 -0.55 8.50 8.15 2jz8A18 CYS 51 HA 0.07 0.28 0.84 -0.75 4.58 5.02 2jz8A18 CYS 51 HB2 0.18 0.03 -0.05 -0.04 2.97 3.08 2jz8A18 CYS 51 HB3 0.20 -0.11 0.03 -0.04 2.97 3.04 2jz8A18 PRO 52 HA -0.10 -0.02 0.41 -0.51 4.44 4.22 2jz8A18 PRO 52 HB2 -0.17 0.08 -0.04 -0.04 2.28 2.11 2jz8A18 PRO 52 HB3 -0.34 0.01 0.10 -0.04 2.02 1.74 2jz8A18 PRO 52 HG2 -0.05 0.07 0.08 -0.04 2.03 2.08 2jz8A18 PRO 52 HG3 -0.07 0.04 0.07 -0.04 2.03 2.03 2jz8A18 PRO 52 HD2 -0.01 0.11 0.18 -0.04 3.68 3.92 2jz8A18 PRO 52 HD3 0.01 0.37 0.27 -0.04 3.65 4.25 2jz8A18 TYR 53 H -0.23 0.10 0.14 -0.55 8.29 7.75 2jz8A18 TYR 53 HA 0.10 0.01 0.31 -0.75 4.56 4.23 2jz8A18 TYR 53 HB2 0.32 0.23 0.09 -0.04 3.06 3.66 2jz8A18 TYR 53 HB3 0.23 0.01 0.20 -0.04 2.98 3.37 2jz8A18 TYR 53 HD2 -0.09 0.08 -0.16 -0.04 7.15 6.94 2jz8A18 TYR 53 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 2jz8A18 CYS 54 H 0.13 -0.09 -0.30 -0.55 8.50 7.69 2jz8A18 CYS 54 HA 0.21 0.15 0.72 -0.75 4.58 4.91 2jz8A18 CYS 54 HB2 0.19 0.07 -0.10 -0.04 2.97 3.09 2jz8A18 CYS 54 HB3 0.24 -0.00 -0.17 -0.04 2.97 2.99 2jz8A18 SER 55 H 0.11 0.39 0.13 -0.55 8.46 8.55 2jz8A18 SER 55 HA 0.06 -0.15 0.46 -0.75 4.49 4.11 2jz8A18 SER 55 HB2 0.06 0.33 0.59 -0.04 3.95 4.89 2jz8A18 SER 55 HB3 0.04 -0.01 0.14 -0.04 3.93 4.06 2jz8A18 THR 56 H 0.04 -0.14 0.24 -0.55 8.28 7.87 2jz8A18 THR 56 HA 0.08 -0.06 0.18 -0.75 4.39 3.83 2jz8A18 THR 56 HB 0.04 0.29 -0.46 -0.04 4.32 4.15 2jz8A18 THR 56 HG23 0.11 -0.02 -0.27 -0.04 1.22 1.00 2jz8A18 LEU 57 H 0.01 -0.25 0.23 -0.55 8.37 7.81 2jz8A18 LEU 57 HA 0.02 0.05 0.23 -0.75 4.35 3.90 2jz8A18 LEU 57 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 2jz8A18 LEU 57 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.59 2jz8A18 LEU 57 HG 0.01 -0.02 -0.31 -0.04 1.64 1.28 2jz8A18 LEU 57 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 2jz8A18 LEU 57 HD23 -0.01 0.01 -0.36 -0.04 0.89 0.50 2jz8A18 TYR 58 H 0.16 0.41 0.17 -0.55 8.29 8.48 2jz8A18 TYR 58 HA -0.12 0.56 0.94 -0.75 4.56 5.18 2jz8A18 TYR 58 HB2 -0.07 0.02 0.12 -0.04 3.06 3.09 2jz8A18 TYR 58 HB3 -0.19 0.00 -0.07 -0.04 2.98 2.69 2jz8A18 TYR 58 HD2 -0.36 -0.01 -0.12 -0.04 7.15 6.62 2jz8A18 TYR 58 HE2 -0.48 -0.02 -0.13 -0.04 6.85 6.17 2jz8A18 ARG 59 H -0.02 0.61 0.42 -0.55 8.46 8.92 2jz8A18 ARG 59 HA 0.06 0.16 1.07 -0.75 4.34 4.88 2jz8A18 ARG 59 HB2 -0.00 -0.03 -0.09 -0.04 1.90 1.74 2jz8A18 ARG 59 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.80 2jz8A18 ARG 59 HG2 -0.01 -0.06 -0.42 -0.04 1.67 1.14 2jz8A18 ARG 59 HG3 0.01 0.17 -0.12 -0.04 1.67 1.69 2jz8A18 ARG 59 HD2 -0.01 -0.01 -0.09 -0.04 3.22 3.06 2jz8A18 ARG 59 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2jz8A18 TYR 60 H 0.15 0.38 0.17 -0.55 8.29 8.44 2jz8A18 TYR 60 HA -0.01 0.40 0.92 -0.75 4.56 5.12 2jz8A18 TYR 60 HB2 0.01 0.07 0.06 -0.04 3.06 3.15 2jz8A18 TYR 60 HB3 0.01 -0.09 0.24 -0.04 2.98 3.09 2jz8A18 TYR 60 HD2 0.01 0.03 -0.06 -0.04 7.15 7.09 2jz8A18 TYR 60 HE2 0.03 0.01 -0.25 -0.04 6.85 6.60 2jz8A18 ASP 61 H -0.03 0.44 0.13 -0.55 8.40 8.40 2jz8A18 ASP 61 HA -0.14 0.18 0.66 -0.75 4.63 4.57 2jz8A18 ASP 61 HB2 -0.04 0.02 -0.04 -0.04 2.71 2.61 2jz8A18 ASP 61 HB3 -0.05 0.01 0.08 -0.04 2.70 2.70 2jz8A18 PRO 62 HA -0.26 0.11 0.28 -0.51 4.44 4.05 2jz8A18 PRO 62 HB2 -0.09 0.02 -0.01 -0.04 2.28 2.16 2jz8A18 PRO 62 HB3 -0.13 0.03 0.11 -0.04 2.02 1.99 2jz8A18 PRO 62 HG2 -0.10 0.01 0.09 -0.04 2.03 1.99 2jz8A18 PRO 62 HG3 -0.22 0.08 0.09 -0.04 2.03 1.94 2jz8A18 PRO 62 HD2 -0.11 0.04 0.20 -0.04 3.68 3.77 2jz8A18 PRO 62 HD3 -0.20 0.34 0.38 -0.04 3.65 4.12 2jz8A18 SER 63 H -0.08 0.02 -0.48 -0.55 8.46 7.37 2jz8A18 SER 63 HA -0.03 0.12 0.49 -0.75 4.49 4.32 2jz8A18 SER 63 HB2 -0.03 -0.05 0.04 -0.04 3.95 3.86 2jz8A18 SER 63 HB3 -0.03 0.00 -0.05 -0.04 3.93 3.82 2jz8A18 LEU 64 H -0.05 0.29 -0.42 -0.55 8.37 7.64 2jz8A18 LEU 64 HA 0.01 0.09 0.60 -0.75 4.35 4.29 2jz8A18 LEU 64 HB2 0.00 0.16 0.06 -0.04 1.64 1.83 2jz8A18 LEU 64 HB3 0.03 0.12 0.26 -0.04 1.64 2.01 2jz8A18 LEU 64 HG -0.02 -0.16 -0.08 -0.04 1.64 1.34 2jz8A18 LEU 64 HD13 0.01 -0.03 -0.25 -0.04 0.93 0.62 2jz8A18 LEU 64 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 2jz8A18 SER 65 H 0.05 0.54 0.33 -0.55 8.46 8.83 2jz8A18 SER 65 HA 0.09 0.21 0.72 -0.75 4.49 4.75 2jz8A18 SER 65 HB2 0.05 0.21 -0.15 -0.04 3.95 4.02 2jz8A18 SER 65 HB3 0.05 -0.06 0.02 -0.04 3.93 3.90 2jz8A18 TYR 66 H 0.20 0.19 0.20 -0.55 8.29 8.33 2jz8A18 TYR 66 HA 0.08 0.19 0.52 -0.75 4.56 4.59 2jz8A18 TYR 66 HB2 0.05 0.05 0.17 -0.04 3.06 3.28 2jz8A18 TYR 66 HB3 0.04 -0.03 0.12 -0.04 2.98 3.07 2jz8A18 TYR 66 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 2jz8A18 TYR 66 HE2 0.03 -0.00 0.01 -0.04 6.85 6.85 2jz8A18 ASN 67 H 0.11 0.01 -0.25 -0.55 8.53 7.86 2jz8A18 ASN 67 HA -0.05 0.20 0.65 -0.75 4.76 4.80 2jz8A18 ASN 67 HB2 0.06 -0.00 -0.00 -0.04 2.88 2.89 2jz8A18 ASN 67 HB3 0.04 0.03 0.09 -0.04 2.79 2.90 2jz8A18 ASN 67 HD21 0.07 0.02 -0.00 -0.04 7.03 7.08 2jz8A18 ASN 67 HD22 0.11 0.01 -0.01 -0.04 7.74 7.81 2jz8A18 GLN 68 H 0.03 0.24 -0.47 -0.55 8.47 7.73 2jz8A18 GLN 68 HA 0.02 0.15 0.92 -0.75 4.36 4.70 2jz8A18 GLN 68 HB2 0.03 -0.09 0.11 -0.04 2.15 2.16 2jz8A18 GLN 68 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 2jz8A18 GLN 68 HG2 0.02 0.11 -0.21 -0.04 2.40 2.28 2jz8A18 GLN 68 HG3 0.03 -0.19 -0.37 -0.04 2.39 1.82 2jz8A18 GLN 68 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 2jz8A18 GLN 68 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2jz8A18 THR 69 H 0.04 0.13 0.00 -0.55 8.28 7.90 2jz8A18 THR 69 HA 0.07 0.14 0.98 -0.75 4.39 4.82 2jz8A18 THR 69 HB 0.18 -0.01 0.01 -0.04 4.32 4.46 2jz8A18 THR 69 HG23 0.12 0.05 0.09 -0.04 1.22 1.45 2jz8A18 ASN 70 H 0.17 0.06 0.23 -0.55 8.53 8.44 2jz8A18 ASN 70 HA 0.03 0.19 0.89 -0.75 4.76 5.12 2jz8A18 ASN 70 HB2 0.02 0.07 0.20 -0.04 2.88 3.13 2jz8A18 ASN 70 HB3 0.12 -0.07 0.16 -0.04 2.79 2.96 2jz8A18 ASN 70 HD21 0.05 -0.10 -0.36 -0.04 7.03 6.57 2jz8A18 ASN 70 HD22 0.02 0.05 -0.09 -0.04 7.74 7.68 2jz8A18 PRO 71 HA 0.00 0.03 0.45 -0.51 4.44 4.41 2jz8A18 PRO 71 HB2 0.00 0.01 0.17 -0.04 2.28 2.42 2jz8A18 PRO 71 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2jz8A18 PRO 71 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 2jz8A18 PRO 71 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 2jz8A18 PRO 71 HD2 0.01 0.08 0.25 -0.04 3.68 3.97 2jz8A18 PRO 71 HD3 0.01 0.24 0.36 -0.04 3.65 4.22 2jz8A18 THR 72 H -0.00 0.27 0.30 -0.55 8.28 8.30 2jz8A18 THR 72 HA 0.00 0.00 0.49 -0.75 4.39 4.13 2jz8A18 THR 72 HB 0.03 0.02 -0.26 -0.04 4.32 4.07 2jz8A18 THR 72 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.08 2jz8A18 GLY 73 H -0.00 0.11 0.12 -0.55 8.43 8.11 2jz8A18 GLY 73 HA2 -0.03 0.10 0.64 -0.51 4.01 4.21 2jz8A18 GLY 73 HA3 -0.01 0.02 0.45 -0.51 4.01 3.96 2jz8A18 CYS 74 H -0.09 0.55 0.20 -0.55 8.50 8.62 2jz8A18 CYS 74 HA -0.05 0.19 0.44 -0.75 4.58 4.40 2jz8A18 CYS 74 HB2 -0.47 0.07 0.16 -0.04 2.97 2.69 2jz8A18 CYS 74 HB3 -0.60 -0.24 0.26 -0.04 2.97 2.34 2jz8A18 LEU 75 H -0.57 -0.00 0.20 -0.55 8.37 7.45 2jz8A18 LEU 75 HA -0.11 0.33 0.54 -0.75 4.35 4.35 2jz8A18 LEU 75 HB2 -0.09 0.21 0.10 -0.04 1.64 1.83 2jz8A18 LEU 75 HB3 -0.03 0.00 0.06 -0.04 1.64 1.62 2jz8A18 LEU 75 HG -0.09 0.01 -0.02 -0.04 1.64 1.49 2jz8A18 LEU 75 HD13 -0.14 0.01 0.01 -0.04 0.93 0.77 2jz8A18 LEU 75 HD23 -0.31 -0.03 -0.12 -0.04 0.89 0.38 2jz8A18 TYR 76 H 0.24 0.55 -0.20 -0.55 8.29 8.32 2jz8A18 TYR 76 HA 0.03 0.14 0.46 -0.75 4.56 4.43 2jz8A18 TYR 76 HB2 0.10 -0.02 -0.70 -0.04 3.06 2.41 2jz8A18 TYR 76 HB3 0.10 -0.04 -0.06 -0.04 2.98 2.94 2jz8A18 TYR 76 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 2jz8A18 TYR 76 HE2 0.01 0.06 0.02 -0.04 6.85 6.89 2jz8A18 ASN 77 H 0.06 0.42 0.08 -0.55 8.53 8.55 2jz8A18 ASN 77 HA -0.16 0.20 0.79 -0.75 4.76 4.84 2jz8A18 ASN 77 HB2 -0.03 0.04 0.01 -0.04 2.88 2.86 2jz8A18 ASN 77 HB3 0.01 -0.02 -0.14 -0.04 2.79 2.59 2jz8A18 ASN 77 HD21 0.02 -0.08 -0.26 -0.04 7.03 6.67 2jz8A18 ASN 77 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 2jz8A18 PRO 78 HA -0.07 -0.00 0.48 -0.51 4.44 4.33 2jz8A18 PRO 78 HB2 -0.06 0.06 0.06 -0.04 2.28 2.30 2jz8A18 PRO 78 HB3 -0.13 0.03 0.11 -0.04 2.02 1.99 2jz8A18 PRO 78 HG2 -0.08 0.05 0.13 -0.04 2.03 2.09 2jz8A18 PRO 78 HG3 -0.15 0.05 0.09 -0.04 2.03 1.98 2jz8A18 PRO 78 HD2 -0.14 0.10 0.22 -0.04 3.68 3.82 2jz8A18 PRO 78 HD3 -0.35 0.17 0.08 -0.04 3.65 3.52 2jz8A18 LYS 79 H -0.01 0.14 0.23 -0.55 8.42 8.22 2jz8A18 LYS 79 HA -0.01 0.21 0.74 -0.75 4.32 4.50 2jz8A18 LYS 79 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 2jz8A18 LYS 79 HB3 0.00 -0.02 0.16 -0.04 1.79 1.89 2jz8A18 LYS 79 HG2 0.01 0.09 0.06 -0.04 1.46 1.57 2jz8A18 LYS 79 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 2jz8A18 LYS 79 HD2 0.00 -0.05 0.02 -0.04 1.69 1.61 2jz8A18 LYS 79 HD3 -0.01 0.08 -0.13 -0.04 1.68 1.59 2jz8A18 LYS 79 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2jz8A18 LYS 79 HE3 0.00 0.16 -0.02 -0.04 2.99 3.09 2jz8A18 LEU 80 H -0.01 -0.02 -0.21 -0.55 8.37 7.58 2jz8A18 LEU 80 HA 0.01 0.11 0.66 -0.75 4.35 4.38 2jz8A18 LEU 80 HB2 -0.00 0.00 0.04 -0.04 1.64 1.64 2jz8A18 LEU 80 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 2jz8A18 LEU 80 HG 0.00 -0.13 0.03 -0.04 1.64 1.51 2jz8A18 LEU 80 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 2jz8A18 LEU 80 HD23 0.01 0.03 -0.07 -0.04 0.89 0.81 2jz8A18 GLU 81 H 0.03 0.16 0.19 -0.55 8.60 8.44 2jz8A18 GLU 81 HA 0.07 0.23 0.84 -0.75 4.29 4.68 2jz8A18 GLU 81 HB2 0.00 -0.04 -0.02 -0.04 2.09 1.99 2jz8A18 GLU 81 HB3 -0.02 0.01 0.03 -0.04 1.99 1.96 2jz8A18 GLU 81 HG2 -0.00 0.08 -0.13 -0.04 2.34 2.24 2jz8A18 GLU 81 HG3 -0.00 0.03 -0.45 -0.04 2.34 1.88 2jz8A18 HIS 82 H 0.07 0.30 0.12 -0.55 8.41 8.35 2jz8A18 HIS 82 HA 0.04 0.09 0.70 -0.75 4.63 4.70 2jz8A18 HIS 82 HB2 0.06 -0.10 -0.11 -0.04 3.26 3.06 2jz8A18 HIS 82 HB3 0.03 0.04 -0.19 -0.04 3.20 3.04 2jz8A18 HIS 82 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2jz8A18 HIS 82 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.72 2jz8A18 HIS 83 H 0.14 0.08 0.02 -0.55 8.41 8.11 2jz8A18 HIS 83 HA -0.22 0.16 0.57 -0.75 4.63 4.38 2jz8A18 HIS 83 HB2 -0.03 0.01 0.09 -0.04 3.26 3.30 2jz8A18 HIS 83 HB3 0.01 -0.13 0.08 -0.04 3.20 3.12 2jz8A18 HIS 83 HD2 -0.35 0.03 -0.12 -0.04 6.97 6.49 2jz8A18 HIS 83 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2jz8A18 HIS 84 H 0.20 -0.04 -0.08 -0.55 8.41 7.94 2jz8A18 HIS 84 HA 0.10 0.22 0.44 -0.75 4.63 4.64 2jz8A18 HIS 84 HB2 0.05 -0.09 0.11 -0.04 3.26 3.29 2jz8A18 HIS 84 HB3 0.09 0.04 0.03 -0.04 3.20 3.31 2jz8A18 HIS 84 HD2 -0.08 -0.06 -0.14 -0.04 6.97 6.65 2jz8A18 HIS 84 HE1 0.03 -0.02 0.02 -0.04 7.75 7.74 2jz8A18 HIS 85 H 0.27 0.20 0.05 -0.55 8.41 8.38 2jz8A18 HIS 85 HA 0.16 0.07 0.66 -0.75 4.63 4.77 2jz8A18 HIS 85 HB2 0.10 0.14 -0.20 -0.04 3.26 3.25 2jz8A18 HIS 85 HB3 0.05 0.02 -0.01 -0.04 3.20 3.22 2jz8A18 HIS 85 HD2 -0.05 0.09 -0.29 -0.04 6.97 6.67 2jz8A18 HIS 85 HE1 0.03 0.04 -0.03 -0.04 7.75 7.74 2jz8A18 HIS 86 H -0.04 0.14 0.08 -0.55 8.41 8.05 2jz8A18 HIS 86 HA -0.00 0.10 0.51 -0.75 4.63 4.48 2jz8A18 HIS 86 HB2 -0.02 -0.00 0.14 -0.04 3.26 3.35 2jz8A18 HIS 86 HB3 -0.09 -0.13 0.20 -0.04 3.20 3.14 2jz8A18 HIS 86 HD2 0.05 0.05 -0.32 -0.04 6.97 6.71 2jz8A18 HIS 86 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 2jz8A18 HIS 87 H -0.09 0.05 -0.00 -0.55 8.41 7.83 2jz8A18 HIS 87 HA 0.02 0.13 0.08 -0.75 4.63 4.10 2jz8A18 HIS 87 HB2 0.14 0.23 -0.17 -0.04 3.26 3.42 2jz8A18 HIS 87 HB3 0.10 -0.03 -0.03 -0.04 3.20 3.19 2jz8A18 HIS 87 HD2 0.08 -0.02 0.03 -0.04 6.97 7.01 2jz8A18 HIS 87 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75