============================================================================= 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 -8.948 -13.350 2.158 -99.200 -91.000 HIS 8 0.900 -3.381 -3.026 -3.834 -99.200 -91.000 PHE 9 1.000 -1.708 2.039 1.471 -99.200 -91.000 TYR 15 0.840 1.173 13.314 1.417 -99.200 -91.000 PHE 25 1.000 2.336 -1.212 1.234 -99.200 -91.000 PHE 34 1.000 7.606 1.550 -13.572 -99.200 -91.000 HIS 36 0.900 3.251 -7.153 -11.745 -99.200 -91.000 HIS 38 0.900 6.601 1.100 -9.068 -99.200 -91.000 PHE 40 1.000 7.473 -8.039 -3.997 -99.200 -91.000 TYR 53 0.840 12.993 2.460 -11.179 -99.200 -91.000 TYR 58 0.840 5.042 2.820 0.362 -99.200 -91.000 TYR 60 0.840 4.216 -2.043 11.115 -99.200 -91.000 TYR 66 0.840 -3.171 -4.970 10.357 -99.200 -91.000 TYR 76 0.840 -8.059 2.119 -6.412 -99.200 -91.000 HIS 82 0.900 -23.896 5.199 -10.599 -99.200 -91.000 HIS 83 0.900 -20.877 6.515 -18.001 -99.200 -91.000 HIS 84 0.900 -24.747 -1.860 -18.635 -99.200 -91.000 HIS 85 0.900 -29.804 2.162 -19.143 -99.200 -91.000 HIS 86 0.900 -30.077 -1.426 -11.068 -99.200 -91.000 HIS 87 0.900 -33.918 -2.737 -16.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz8A17 MET 1 HA 0.03 -0.04 0.19 -0.75 4.52 3.95 2jz8A17 MET 1 HB2 0.01 -0.10 0.07 -0.04 2.15 2.10 2jz8A17 MET 1 HB3 0.02 0.01 0.05 -0.04 2.03 2.06 2jz8A17 MET 1 HG2 0.01 0.00 -0.03 -0.04 2.63 2.58 2jz8A17 MET 1 HG3 0.01 -0.00 -0.28 -0.04 2.56 2.24 2jz8A17 MET 1 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.00 2jz8A17 ALA 2 H 0.02 0.03 0.07 -0.55 8.40 7.97 2jz8A17 ALA 2 HA 0.02 -0.02 0.32 -0.75 4.34 3.91 2jz8A17 ALA 2 HB3 0.01 0.06 -0.02 -0.04 1.41 1.41 2jz8A17 ASP 3 H 0.02 0.11 0.10 -0.55 8.40 8.08 2jz8A17 ASP 3 HA 0.02 0.11 0.72 -0.75 4.63 4.72 2jz8A17 ASP 3 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 2jz8A17 ASP 3 HB3 0.01 0.00 0.24 -0.04 2.70 2.91 2jz8A17 TYR 4 H 0.05 0.13 0.20 -0.55 8.29 8.12 2jz8A17 TYR 4 HA -0.05 0.03 0.45 -0.75 4.56 4.24 2jz8A17 TYR 4 HB2 -0.03 0.10 -0.21 -0.04 3.06 2.88 2jz8A17 TYR 4 HB3 -0.02 0.15 -0.20 -0.04 2.98 2.88 2jz8A17 TYR 4 HD2 -0.03 0.05 -0.03 -0.04 7.15 7.11 2jz8A17 TYR 4 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 2jz8A17 ASN 5 H 0.04 0.10 0.15 -0.55 8.53 8.28 2jz8A17 ASN 5 HA -0.10 0.05 0.56 -0.75 4.76 4.52 2jz8A17 ASN 5 HB2 0.01 -0.03 0.08 -0.04 2.88 2.90 2jz8A17 ASN 5 HB3 0.01 0.03 0.01 -0.04 2.79 2.80 2jz8A17 ASN 5 HD21 0.05 -0.07 -0.06 -0.04 7.03 6.92 2jz8A17 ASN 5 HD22 0.12 0.09 -0.00 -0.04 7.74 7.90 2jz8A17 ILE 6 H -0.10 0.09 0.18 -0.55 8.25 7.87 2jz8A17 ILE 6 HA -0.14 0.13 0.58 -0.75 4.18 4.00 2jz8A17 ILE 6 HB -0.10 -0.06 0.16 -0.04 1.89 1.86 2jz8A17 ILE 6 HG12 -0.17 -0.00 0.12 -0.04 1.49 1.40 2jz8A17 ILE 6 HG13 -0.11 -0.04 0.04 -0.04 1.21 1.05 2jz8A17 ILE 6 HG23 -0.22 0.04 -0.01 -0.04 0.93 0.70 2jz8A17 ILE 6 HD13 -0.14 0.03 -0.01 -0.04 0.88 0.72 2jz8A17 PRO 7 HA -0.19 0.03 0.40 -0.51 4.44 4.17 2jz8A17 PRO 7 HB2 -0.42 -0.04 0.02 -0.04 2.28 1.80 2jz8A17 PRO 7 HB3 -0.19 0.05 0.10 -0.04 2.02 1.93 2jz8A17 PRO 7 HG2 0.01 -0.02 0.11 -0.04 2.03 2.08 2jz8A17 PRO 7 HG3 -0.05 0.07 0.11 -0.04 2.03 2.13 2jz8A17 PRO 7 HD2 -0.10 0.08 0.25 -0.04 3.68 3.86 2jz8A17 PRO 7 HD3 -0.10 0.26 0.36 -0.04 3.65 4.13 2jz8A17 HIS 8 H -0.20 0.21 0.29 -0.55 8.41 8.16 2jz8A17 HIS 8 HA -0.54 0.18 0.86 -0.75 4.63 4.38 2jz8A17 HIS 8 HB2 -0.17 -0.00 0.12 -0.04 3.26 3.17 2jz8A17 HIS 8 HB3 -0.19 -0.01 0.13 -0.04 3.20 3.09 2jz8A17 HIS 8 HD2 -0.11 0.08 -0.00 -0.04 6.97 6.90 2jz8A17 HIS 8 HE1 -0.02 -0.09 0.02 -0.04 7.75 7.62 2jz8A17 PHE 9 H -0.01 0.15 0.16 -0.55 8.34 8.09 2jz8A17 PHE 9 HA 0.09 -0.01 0.95 -0.75 4.62 4.89 2jz8A17 PHE 9 HB2 0.06 -0.03 -0.02 -0.04 3.15 3.11 2jz8A17 PHE 9 HB3 0.03 0.28 0.15 -0.04 3.06 3.49 2jz8A17 PHE 9 HD2 -0.15 0.03 0.02 -0.04 7.28 7.14 2jz8A17 PHE 9 HE2 -1.04 0.02 -0.12 -0.04 7.38 6.20 2jz8A17 PHE 9 HZ -0.40 -0.02 -0.10 -0.04 7.32 6.76 2jz8A17 GLN 10 H 0.27 0.26 -0.28 -0.55 8.47 8.18 2jz8A17 GLN 10 HA 0.21 0.18 0.81 -0.75 4.36 4.81 2jz8A17 GLN 10 HB2 0.15 0.02 -0.08 -0.04 2.15 2.20 2jz8A17 GLN 10 HB3 0.22 0.03 -0.34 -0.04 2.02 1.89 2jz8A17 GLN 10 HG2 0.13 0.03 -0.17 -0.04 2.40 2.34 2jz8A17 GLN 10 HG3 0.12 -0.08 -0.16 -0.04 2.39 2.23 2jz8A17 GLN 10 HE21 0.03 -0.00 0.04 -0.04 6.97 6.99 2jz8A17 GLN 10 HE22 0.05 -0.06 0.10 -0.04 7.69 7.74 2jz8A17 ASN 11 H 0.13 0.21 0.02 -0.55 8.53 8.34 2jz8A17 ASN 11 HA 0.13 0.19 0.95 -0.75 4.76 5.27 2jz8A17 ASN 11 HB2 0.09 0.00 0.17 -0.04 2.88 3.10 2jz8A17 ASN 11 HB3 0.08 0.03 0.07 -0.04 2.79 2.93 2jz8A17 ASN 11 HD21 0.12 0.00 -0.15 -0.04 7.03 6.96 2jz8A17 ASN 11 HD22 0.08 -0.01 -0.03 -0.04 7.74 7.73 2jz8A17 ASP 12 H 0.11 0.17 -0.05 -0.55 8.40 8.09 2jz8A17 ASP 12 HA 0.06 0.17 0.60 -0.75 4.63 4.70 2jz8A17 ASP 12 HB2 0.07 0.04 0.06 -0.04 2.71 2.83 2jz8A17 ASP 12 HB3 0.08 -0.12 0.17 -0.04 2.70 2.79 2jz8A17 LEU 13 H 0.07 0.07 0.08 -0.55 8.37 8.04 2jz8A17 LEU 13 HA -0.00 0.21 0.69 -0.75 4.35 4.49 2jz8A17 LEU 13 HB2 -0.08 0.02 0.06 -0.04 1.64 1.61 2jz8A17 LEU 13 HB3 -0.02 0.02 0.07 -0.04 1.64 1.67 2jz8A17 LEU 13 HG -0.18 -0.05 -0.17 -0.04 1.64 1.20 2jz8A17 LEU 13 HD13 -0.31 0.01 -0.03 -0.04 0.93 0.56 2jz8A17 LEU 13 HD23 0.16 -0.02 0.04 -0.04 0.89 1.03 2jz8A17 GLY 14 H 0.08 -0.05 -0.23 -0.55 8.43 7.68 2jz8A17 GLY 14 HA2 0.05 0.09 0.17 -0.51 4.01 3.81 2jz8A17 GLY 14 HA3 0.00 0.19 0.81 -0.51 4.01 4.49 2jz8A17 TYR 15 H -0.10 0.12 -0.10 -0.55 8.29 7.66 2jz8A17 TYR 15 HA -0.03 -0.08 0.39 -0.75 4.56 4.09 2jz8A17 TYR 15 HB2 -0.02 0.28 0.14 -0.04 3.06 3.42 2jz8A17 TYR 15 HB3 -0.06 0.01 -0.06 -0.04 2.98 2.84 2jz8A17 TYR 15 HD2 -0.02 -0.06 -0.04 -0.04 7.15 6.99 2jz8A17 TYR 15 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.76 2jz8A17 LYS 16 H 0.05 0.09 0.10 -0.55 8.42 8.10 2jz8A17 LYS 16 HA -0.01 0.78 0.95 -0.75 4.32 5.29 2jz8A17 LYS 16 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.80 2jz8A17 LYS 16 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 2jz8A17 LYS 16 HG2 -0.01 0.30 0.05 -0.04 1.46 1.76 2jz8A17 LYS 16 HG3 -0.02 -0.12 -0.08 -0.04 1.46 1.21 2jz8A17 LYS 16 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 2jz8A17 LYS 16 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 2jz8A17 LYS 16 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2jz8A17 LYS 16 HE3 -0.01 0.08 -0.00 -0.04 2.99 3.02 2jz8A17 ILE 17 H 0.10 0.07 -0.24 -0.55 8.25 7.62 2jz8A17 ILE 17 HA -0.10 0.12 0.48 -0.75 4.18 3.92 2jz8A17 ILE 17 HB 0.04 -0.06 0.08 -0.04 1.89 1.90 2jz8A17 ILE 17 HG12 -0.03 0.06 -0.07 -0.04 1.49 1.41 2jz8A17 ILE 17 HG13 0.00 -0.14 -0.56 -0.04 1.21 0.47 2jz8A17 ILE 17 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2jz8A17 ILE 17 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 2jz8A17 ILE 18 H -0.29 0.39 -0.53 -0.55 8.25 7.28 2jz8A17 ILE 18 HA -0.23 0.10 1.01 -0.75 4.18 4.31 2jz8A17 ILE 18 HB -0.35 0.13 0.03 -0.04 1.89 1.66 2jz8A17 ILE 18 HG12 -0.14 -0.05 -0.30 -0.04 1.49 0.96 2jz8A17 ILE 18 HG13 -0.06 0.01 -0.05 -0.04 1.21 1.07 2jz8A17 ILE 18 HG23 -0.28 -0.03 -0.18 -0.04 0.93 0.39 2jz8A17 ILE 18 HD13 -0.26 0.03 0.06 -0.04 0.88 0.66 2jz8A17 GLU 19 H -0.18 0.13 0.14 -0.55 8.60 8.14 2jz8A17 GLU 19 HA -0.03 0.10 1.01 -0.75 4.29 4.62 2jz8A17 GLU 19 HB2 -0.10 -0.03 0.09 -0.04 2.09 2.01 2jz8A17 GLU 19 HB3 -0.06 0.07 0.06 -0.04 1.99 2.02 2jz8A17 GLU 19 HG2 -0.05 0.03 -0.10 -0.04 2.34 2.18 2jz8A17 GLU 19 HG3 -0.09 -0.02 -0.05 -0.04 2.34 2.14 2jz8A17 ILE 20 H 0.01 0.59 0.31 -0.55 8.25 8.61 2jz8A17 ILE 20 HA -0.09 0.18 0.85 -0.75 4.18 4.37 2jz8A17 ILE 20 HB -0.01 -0.18 0.04 -0.04 1.89 1.69 2jz8A17 ILE 20 HG12 -0.15 0.02 -0.16 -0.04 1.49 1.16 2jz8A17 ILE 20 HG13 0.04 -0.03 -0.31 -0.04 1.21 0.87 2jz8A17 ILE 20 HG23 -0.66 0.01 -0.13 -0.04 0.93 0.11 2jz8A17 ILE 20 HD13 0.28 0.09 -0.20 -0.04 0.88 1.01 2jz8A17 GLY 21 H 0.02 0.38 0.19 -0.55 8.43 8.48 2jz8A17 GLY 21 HA2 0.04 0.17 0.76 -0.51 4.01 4.46 2jz8A17 GLY 21 HA3 -0.06 -0.02 0.25 -0.51 4.01 3.67 2jz8A17 VAL 22 H 0.18 0.09 -0.29 -0.55 8.24 7.68 2jz8A17 VAL 22 HA 0.21 0.14 0.87 -0.75 4.13 4.59 2jz8A17 VAL 22 HB 0.19 0.00 -0.02 -0.04 2.12 2.25 2jz8A17 VAL 22 HG13 0.26 -0.02 -0.14 -0.04 0.97 1.03 2jz8A17 VAL 22 HG23 0.22 -0.00 -0.06 -0.04 0.95 1.07 2jz8A17 LYS 23 H 0.07 0.18 0.09 -0.55 8.42 8.20 2jz8A17 LYS 23 HA -0.06 0.18 0.54 -0.75 4.32 4.23 2jz8A17 LYS 23 HB2 -0.13 0.02 0.05 -0.04 1.87 1.76 2jz8A17 LYS 23 HB3 -0.21 -0.03 0.12 -0.04 1.79 1.62 2jz8A17 LYS 23 HG2 -1.20 0.06 -0.09 -0.04 1.46 0.19 2jz8A17 LYS 23 HG3 -0.73 0.00 -0.14 -0.04 1.46 0.56 2jz8A17 LYS 23 HD2 -0.33 0.04 0.03 -0.04 1.69 1.39 2jz8A17 LYS 23 HD3 -0.64 0.02 -0.04 -0.04 1.68 0.98 2jz8A17 LYS 23 HE2 -0.07 0.02 0.01 -0.04 2.99 2.91 2jz8A17 LYS 23 HE3 -0.10 -0.03 0.02 -0.04 2.99 2.84 2jz8A17 GLU 24 H 0.13 0.04 -0.09 -0.55 8.60 8.14 2jz8A17 GLU 24 HA -0.10 0.36 1.10 -0.75 4.29 4.89 2jz8A17 GLU 24 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 2jz8A17 GLU 24 HB3 -0.04 0.04 0.02 -0.04 1.99 1.97 2jz8A17 GLU 24 HG2 -0.05 0.04 -0.13 -0.04 2.34 2.17 2jz8A17 GLU 24 HG3 -0.04 -0.19 -0.38 -0.04 2.34 1.69 2jz8A17 PHE 25 H -0.39 0.68 0.27 -0.55 8.34 8.35 2jz8A17 PHE 25 HA -0.14 0.12 0.52 -0.75 4.62 4.36 2jz8A17 PHE 25 HB2 -0.26 0.13 0.10 -0.04 3.15 3.09 2jz8A17 PHE 25 HB3 -0.11 0.07 -0.15 -0.04 3.06 2.83 2jz8A17 PHE 25 HD2 -0.01 -0.06 -0.57 -0.04 7.28 6.60 2jz8A17 PHE 25 HE2 -0.33 0.09 -0.16 -0.04 7.38 6.93 2jz8A17 PHE 25 HZ -1.15 0.00 -0.11 -0.04 7.32 6.02 2jz8A17 MET 26 H 0.01 0.29 0.10 -0.55 8.47 8.33 2jz8A17 MET 26 HA 0.10 0.04 0.95 -0.75 4.52 4.86 2jz8A17 MET 26 HB2 0.14 -0.01 -0.01 -0.04 2.15 2.22 2jz8A17 MET 26 HB3 0.30 0.02 -0.04 -0.04 2.03 2.27 2jz8A17 MET 26 HG2 0.16 -0.04 -0.09 -0.04 2.63 2.62 2jz8A17 MET 26 HG3 0.11 0.03 -0.12 -0.04 2.56 2.54 2jz8A17 MET 26 HE3 0.30 0.05 -0.30 -0.04 2.10 2.11 2jz8A17 CYS 27 H 0.10 0.43 0.06 -0.55 8.50 8.54 2jz8A17 CYS 27 HA 0.35 -0.01 0.45 -0.75 4.58 4.61 2jz8A17 CYS 27 HB2 0.23 -0.05 0.06 -0.04 2.97 3.17 2jz8A17 CYS 27 HB3 0.16 0.38 0.27 -0.04 2.97 3.73 2jz8A17 VAL 28 H 0.24 0.10 0.13 -0.55 8.24 8.15 2jz8A17 VAL 28 HA 0.10 0.05 0.86 -0.75 4.13 4.38 2jz8A17 VAL 28 HB 0.03 0.09 0.09 -0.04 2.12 2.29 2jz8A17 VAL 28 HG13 0.11 0.03 0.07 -0.04 0.97 1.15 2jz8A17 VAL 28 HG23 -0.03 -0.07 0.08 -0.04 0.95 0.89 2jz8A17 GLY 29 H 0.05 0.17 0.02 -0.55 8.43 8.12 2jz8A17 GLY 29 HA2 0.05 0.03 0.33 -0.51 4.01 3.90 2jz8A17 GLY 29 HA3 -0.04 0.29 0.89 -0.51 4.01 4.64 2jz8A17 ALA 30 H -0.07 0.18 -0.23 -0.55 8.40 7.73 2jz8A17 ALA 30 HA 0.05 0.16 0.66 -0.75 4.34 4.46 2jz8A17 ALA 30 HB3 0.14 0.03 -0.05 -0.04 1.41 1.49 2jz8A17 THR 31 H 0.04 0.06 -0.09 -0.55 8.28 7.74 2jz8A17 THR 31 HA 0.01 -0.03 0.28 -0.75 4.39 3.91 2jz8A17 THR 31 HB 0.04 0.26 0.17 -0.04 4.32 4.75 2jz8A17 THR 31 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 2jz8A17 GLN 32 H 0.05 0.52 -0.53 -0.55 8.47 7.98 2jz8A17 GLN 32 HA 0.04 0.17 0.91 -0.75 4.36 4.73 2jz8A17 GLN 32 HB2 0.03 -0.04 -0.05 -0.04 2.15 2.04 2jz8A17 GLN 32 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2jz8A17 GLN 32 HG2 0.02 -0.05 -0.04 -0.04 2.40 2.28 2jz8A17 GLN 32 HG3 0.02 0.01 -0.26 -0.04 2.39 2.11 2jz8A17 GLN 32 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 2jz8A17 GLN 32 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2jz8A17 PRO 33 HA 0.01 0.05 0.49 -0.51 4.44 4.48 2jz8A17 PRO 33 HB2 0.22 -0.00 -0.07 -0.04 2.28 2.38 2jz8A17 PRO 33 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 2jz8A17 PRO 33 HG2 0.07 0.06 0.10 -0.04 2.03 2.22 2jz8A17 PRO 33 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2jz8A17 PRO 33 HD2 0.08 0.13 0.05 -0.04 3.68 3.90 2jz8A17 PRO 33 HD3 0.04 0.11 0.15 -0.04 3.65 3.92 2jz8A17 PHE 34 H -0.17 -0.00 0.11 -0.55 8.34 7.73 2jz8A17 PHE 34 HA -0.05 -0.04 0.29 -0.75 4.62 4.07 2jz8A17 PHE 34 HB2 0.05 0.32 0.12 -0.04 3.15 3.60 2jz8A17 PHE 34 HB3 -0.01 -0.09 0.18 -0.04 3.06 3.11 2jz8A17 PHE 34 HD2 -0.04 -0.02 -0.21 -0.04 7.28 6.97 2jz8A17 PHE 34 HE2 -0.24 -0.02 -0.03 -0.04 7.38 7.05 2jz8A17 PHE 34 HZ -0.04 -0.03 0.00 -0.04 7.32 7.21 2jz8A17 ASP 35 H 0.11 0.17 0.08 -0.55 8.40 8.21 2jz8A17 ASP 35 HA -0.04 0.12 0.91 -0.75 4.63 4.87 2jz8A17 ASP 35 HB2 -0.06 -0.05 -0.02 -0.04 2.71 2.54 2jz8A17 ASP 35 HB3 -0.19 0.01 0.14 -0.04 2.70 2.62 2jz8A17 HIS 36 H 0.03 0.08 0.03 -0.55 8.41 8.00 2jz8A17 HIS 36 HA 0.03 0.00 0.22 -0.75 4.63 4.12 2jz8A17 HIS 36 HB2 0.02 -0.01 0.18 -0.04 3.26 3.40 2jz8A17 HIS 36 HB3 0.02 -0.10 0.03 -0.04 3.20 3.11 2jz8A17 HIS 36 HD2 0.03 -0.10 -0.13 -0.04 6.97 6.72 2jz8A17 HIS 36 HE1 0.08 -0.08 -0.00 -0.04 7.75 7.70 2jz8A17 PRO 37 HA 0.10 -0.10 0.47 -0.51 4.44 4.39 2jz8A17 PRO 37 HB2 0.19 -0.00 -0.09 -0.04 2.28 2.34 2jz8A17 PRO 37 HB3 0.10 0.02 -0.10 -0.04 2.02 2.01 2jz8A17 PRO 37 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 2jz8A17 PRO 37 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 2jz8A17 PRO 37 HD2 0.13 0.06 0.19 -0.04 3.68 4.02 2jz8A17 PRO 37 HD3 0.06 0.11 0.07 -0.04 3.65 3.85 2jz8A17 HIS 38 H 0.16 0.05 0.23 -0.55 8.41 8.31 2jz8A17 HIS 38 HA -0.14 0.06 0.12 -0.75 4.63 3.92 2jz8A17 HIS 38 HB2 -0.11 -0.21 0.03 -0.04 3.26 2.93 2jz8A17 HIS 38 HB3 -0.03 0.04 0.10 -0.04 3.20 3.26 2jz8A17 HIS 38 HD2 -1.45 -0.05 -0.05 -0.04 6.97 5.37 2jz8A17 HIS 38 HE1 -0.04 0.35 -0.13 -0.04 7.75 7.89 2jz8A17 ILE 39 H 0.05 0.29 0.10 -0.55 8.25 8.14 2jz8A17 ILE 39 HA -0.13 0.15 0.84 -0.75 4.18 4.29 2jz8A17 ILE 39 HB -0.34 -0.04 0.00 -0.04 1.89 1.47 2jz8A17 ILE 39 HG12 -0.35 0.06 0.03 -0.04 1.49 1.19 2jz8A17 ILE 39 HG13 -1.21 -0.03 -0.57 -0.04 1.21 -0.65 2jz8A17 ILE 39 HG23 -0.31 -0.00 -0.10 -0.04 0.93 0.48 2jz8A17 ILE 39 HD13 -0.26 0.02 -0.06 -0.04 0.88 0.54 2jz8A17 PHE 40 H -0.09 0.17 0.14 -0.55 8.34 8.01 2jz8A17 PHE 40 HA -0.12 -0.06 0.74 -0.75 4.62 4.42 2jz8A17 PHE 40 HB2 -0.13 0.10 -0.01 -0.04 3.15 3.08 2jz8A17 PHE 40 HB3 -0.05 -0.01 0.05 -0.04 3.06 3.01 2jz8A17 PHE 40 HD2 -0.06 0.03 -0.12 -0.04 7.28 7.08 2jz8A17 PHE 40 HE2 -0.03 0.00 -0.01 -0.04 7.38 7.30 2jz8A17 PHE 40 HZ -0.03 -0.01 0.00 -0.04 7.32 7.24 2jz8A17 ILE 41 H -0.37 0.70 0.39 -0.55 8.25 8.42 2jz8A17 ILE 41 HA -0.28 0.14 0.94 -0.75 4.18 4.22 2jz8A17 ILE 41 HB -1.55 -0.02 0.03 -0.04 1.89 0.31 2jz8A17 ILE 41 HG12 -0.32 0.04 -0.19 -0.04 1.49 0.98 2jz8A17 ILE 41 HG13 -0.44 -0.02 -0.13 -0.04 1.21 0.57 2jz8A17 ILE 41 HG23 -0.26 0.01 -0.21 -0.04 0.93 0.42 2jz8A17 ILE 41 HD13 -0.07 0.03 -0.23 -0.04 0.88 0.57 2jz8A17 ASP 42 H -0.13 0.20 0.08 -0.55 8.40 8.00 2jz8A17 ASP 42 HA -0.11 0.39 1.05 -0.75 4.63 5.20 2jz8A17 ASP 42 HB2 0.06 0.03 -0.10 -0.04 2.71 2.66 2jz8A17 ASP 42 HB3 0.05 -0.02 0.09 -0.04 2.70 2.78 2jz8A17 MET 43 H -0.10 0.73 0.17 -0.55 8.47 8.72 2jz8A17 MET 43 HA -0.04 0.08 0.60 -0.75 4.52 4.40 2jz8A17 MET 43 HB2 -0.18 -0.07 0.22 -0.04 2.15 2.08 2jz8A17 MET 43 HB3 -0.11 0.08 0.12 -0.04 2.03 2.07 2jz8A17 MET 43 HG2 -0.03 0.03 -0.06 -0.04 2.63 2.53 2jz8A17 MET 43 HG3 0.02 -0.01 -0.20 -0.04 2.56 2.33 2jz8A17 MET 43 HE3 0.21 -0.01 -0.17 -0.04 2.10 2.08 2jz8A17 GLY 44 H -0.03 0.50 0.10 -0.55 8.43 8.46 2jz8A17 GLY 44 HA2 -0.02 0.10 0.54 -0.51 4.01 4.11 2jz8A17 GLY 44 HA3 -0.01 0.05 0.38 -0.51 4.01 3.91 2jz8A17 SER 45 H -0.04 0.63 0.06 -0.55 8.46 8.58 2jz8A17 SER 45 HA -0.00 0.04 0.26 -0.75 4.49 4.04 2jz8A17 SER 45 HB2 0.00 0.20 0.00 -0.04 3.95 4.12 2jz8A17 SER 45 HB3 0.01 -0.03 0.15 -0.04 3.93 4.01 2jz8A17 THR 46 H -0.01 -0.04 -0.81 -0.55 8.28 6.87 2jz8A17 THR 46 HA 0.02 0.19 0.84 -0.75 4.39 4.68 2jz8A17 THR 46 HB 0.01 0.09 -0.06 -0.04 4.32 4.32 2jz8A17 THR 46 HG23 0.00 -0.03 -0.18 -0.04 1.22 0.97 2jz8A17 ASP 47 H 0.04 0.11 0.17 -0.55 8.40 8.17 2jz8A17 ASP 47 HA 0.13 0.22 0.53 -0.75 4.63 4.75 2jz8A17 ASP 47 HB2 0.04 -0.05 0.13 -0.04 2.71 2.79 2jz8A17 ASP 47 HB3 0.05 0.03 0.06 -0.04 2.70 2.80 2jz8A17 GLU 48 H 0.05 0.08 0.07 -0.55 8.60 8.25 2jz8A17 GLU 48 HA 0.09 0.32 1.04 -0.75 4.29 5.00 2jz8A17 GLU 48 HB2 0.04 0.02 -0.12 -0.04 2.09 2.00 2jz8A17 GLU 48 HB3 0.04 0.01 -0.17 -0.04 1.99 1.82 2jz8A17 GLU 48 HG2 0.03 -0.07 0.01 -0.04 2.34 2.26 2jz8A17 GLU 48 HG3 0.03 0.00 -0.09 -0.04 2.34 2.24 2jz8A17 LYS 49 H 0.12 0.86 0.27 -0.55 8.42 9.11 2jz8A17 LYS 49 HA 0.04 0.07 0.61 -0.75 4.32 4.29 2jz8A17 LYS 49 HB2 0.05 0.01 -0.09 -0.04 1.87 1.80 2jz8A17 LYS 49 HB3 0.04 0.03 -0.11 -0.04 1.79 1.71 2jz8A17 LYS 49 HG2 0.00 -0.01 0.13 -0.04 1.46 1.54 2jz8A17 LYS 49 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 2jz8A17 LYS 49 HD2 -0.04 0.03 -0.17 -0.04 1.69 1.47 2jz8A17 LYS 49 HD3 -0.05 -0.04 -0.00 -0.04 1.68 1.54 2jz8A17 LYS 49 HE2 -0.02 -0.07 0.08 -0.04 2.99 2.95 2jz8A17 LYS 49 HE3 -0.04 0.08 0.15 -0.04 2.99 3.14 2jz8A17 ILE 50 H 0.03 0.20 0.12 -0.55 8.25 8.06 2jz8A17 ILE 50 HA 0.04 0.05 0.92 -0.75 4.18 4.44 2jz8A17 ILE 50 HB -0.01 0.02 0.00 -0.04 1.89 1.87 2jz8A17 ILE 50 HG12 -0.01 0.11 -0.16 -0.04 1.49 1.39 2jz8A17 ILE 50 HG13 -0.05 -0.19 0.12 -0.04 1.21 1.04 2jz8A17 ILE 50 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 2jz8A17 ILE 50 HD13 -0.03 0.02 0.02 -0.04 0.88 0.85 2jz8A17 CYS 51 H 0.08 0.04 0.01 -0.55 8.50 8.08 2jz8A17 CYS 51 HA 0.07 0.27 0.80 -0.75 4.58 4.96 2jz8A17 CYS 51 HB2 0.42 0.04 -0.05 -0.04 2.97 3.34 2jz8A17 CYS 51 HB3 0.28 -0.10 0.04 -0.04 2.97 3.15 2jz8A17 PRO 52 HA -0.08 -0.05 0.44 -0.51 4.44 4.24 2jz8A17 PRO 52 HB2 0.07 0.08 -0.03 -0.04 2.28 2.36 2jz8A17 PRO 52 HB3 -0.17 0.00 0.09 -0.04 2.02 1.90 2jz8A17 PRO 52 HG2 -0.03 0.07 0.08 -0.04 2.03 2.10 2jz8A17 PRO 52 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 2jz8A17 PRO 52 HD2 -0.03 0.13 0.19 -0.04 3.68 3.93 2jz8A17 PRO 52 HD3 -0.01 0.43 0.32 -0.04 3.65 4.35 2jz8A17 TYR 53 H -0.25 0.09 0.15 -0.55 8.29 7.73 2jz8A17 TYR 53 HA 0.11 0.01 0.29 -0.75 4.56 4.21 2jz8A17 TYR 53 HB2 0.25 0.27 0.03 -0.04 3.06 3.58 2jz8A17 TYR 53 HB3 0.30 0.00 0.17 -0.04 2.98 3.41 2jz8A17 TYR 53 HD2 0.14 0.06 -0.15 -0.04 7.15 7.15 2jz8A17 TYR 53 HE2 0.08 0.01 -0.03 -0.04 6.85 6.87 2jz8A17 CYS 54 H 0.06 -0.15 -0.16 -0.55 8.50 7.71 2jz8A17 CYS 54 HA 0.02 0.13 0.48 -0.75 4.58 4.45 2jz8A17 CYS 54 HB2 0.13 0.12 -0.20 -0.04 2.97 2.98 2jz8A17 CYS 54 HB3 0.07 -0.03 -0.21 -0.04 2.97 2.75 2jz8A17 SER 55 H 0.02 0.23 0.14 -0.55 8.46 8.30 2jz8A17 SER 55 HA -0.03 -0.13 0.40 -0.75 4.49 3.98 2jz8A17 SER 55 HB2 -0.02 0.01 0.16 -0.04 3.95 4.06 2jz8A17 SER 55 HB3 -0.02 -0.06 0.10 -0.04 3.93 3.91 2jz8A17 THR 56 H -0.11 -0.06 0.04 -0.55 8.28 7.60 2jz8A17 THR 56 HA -0.13 0.07 0.18 -0.75 4.39 3.75 2jz8A17 THR 56 HB -0.33 -0.09 -0.07 -0.04 4.32 3.79 2jz8A17 THR 56 HG23 -0.12 0.06 -0.09 -0.04 1.22 1.03 2jz8A17 LEU 57 H -0.14 0.54 0.08 -0.55 8.37 8.31 2jz8A17 LEU 57 HA -0.12 -0.08 0.29 -0.75 4.35 3.69 2jz8A17 LEU 57 HB2 -0.06 0.00 0.14 -0.04 1.64 1.68 2jz8A17 LEU 57 HB3 -0.06 -0.01 0.15 -0.04 1.64 1.68 2jz8A17 LEU 57 HG -0.00 -0.03 -0.30 -0.04 1.64 1.26 2jz8A17 LEU 57 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.79 2jz8A17 LEU 57 HD23 0.00 0.01 -0.46 -0.04 0.89 0.40 2jz8A17 TYR 58 H 0.05 0.53 0.34 -0.55 8.29 8.66 2jz8A17 TYR 58 HA 0.03 0.71 0.98 -0.75 4.56 5.52 2jz8A17 TYR 58 HB2 0.14 -0.03 0.22 -0.04 3.06 3.35 2jz8A17 TYR 58 HB3 0.23 0.00 0.02 -0.04 2.98 3.20 2jz8A17 TYR 58 HD2 0.04 0.02 -0.05 -0.04 7.15 7.11 2jz8A17 TYR 58 HE2 0.08 -0.07 -0.08 -0.04 6.85 6.74 2jz8A17 ARG 59 H 0.07 0.42 0.37 -0.55 8.46 8.77 2jz8A17 ARG 59 HA 0.10 0.17 1.14 -0.75 4.34 5.00 2jz8A17 ARG 59 HB2 0.02 -0.04 -0.09 -0.04 1.90 1.75 2jz8A17 ARG 59 HB3 0.01 -0.05 0.09 -0.04 1.80 1.81 2jz8A17 ARG 59 HG2 0.02 0.01 -0.36 -0.04 1.67 1.30 2jz8A17 ARG 59 HG3 0.04 0.03 -0.13 -0.04 1.67 1.57 2jz8A17 ARG 59 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.06 2jz8A17 ARG 59 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.06 2jz8A17 TYR 60 H 0.18 0.85 0.34 -0.55 8.29 9.11 2jz8A17 TYR 60 HA 0.01 0.38 0.90 -0.75 4.56 5.10 2jz8A17 TYR 60 HB2 0.05 -0.02 -0.07 -0.04 3.06 2.98 2jz8A17 TYR 60 HB3 0.02 0.07 0.23 -0.04 2.98 3.26 2jz8A17 TYR 60 HD2 0.01 0.01 -0.22 -0.04 7.15 6.90 2jz8A17 TYR 60 HE2 -0.07 0.13 -0.18 -0.04 6.85 6.69 2jz8A17 ASP 61 H -0.20 0.34 0.16 -0.55 8.40 8.15 2jz8A17 ASP 61 HA -0.16 0.26 0.97 -0.75 4.63 4.94 2jz8A17 ASP 61 HB2 -0.07 0.03 -0.07 -0.04 2.71 2.55 2jz8A17 ASP 61 HB3 -0.12 -0.03 0.07 -0.04 2.70 2.59 2jz8A17 PRO 62 HA -0.28 0.13 0.32 -0.51 4.44 4.09 2jz8A17 PRO 62 HB2 -0.08 0.01 -0.02 -0.04 2.28 2.14 2jz8A17 PRO 62 HB3 -0.09 0.04 0.12 -0.04 2.02 2.05 2jz8A17 PRO 62 HG2 -0.05 0.02 0.07 -0.04 2.03 2.03 2jz8A17 PRO 62 HG3 -0.09 0.07 0.06 -0.04 2.03 2.03 2jz8A17 PRO 62 HD2 -0.10 0.06 0.19 -0.04 3.68 3.79 2jz8A17 PRO 62 HD3 -0.14 0.28 0.25 -0.04 3.65 3.99 2jz8A17 SER 63 H -0.13 -0.01 -0.62 -0.55 8.46 7.15 2jz8A17 SER 63 HA -0.07 0.11 0.64 -0.75 4.49 4.42 2jz8A17 SER 63 HB2 -0.05 -0.00 0.05 -0.04 3.95 3.91 2jz8A17 SER 63 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.83 2jz8A17 LEU 64 H -0.18 0.48 -0.16 -0.55 8.37 7.96 2jz8A17 LEU 64 HA -0.08 0.10 0.67 -0.75 4.35 4.29 2jz8A17 LEU 64 HB2 -0.18 0.13 -0.05 -0.04 1.64 1.50 2jz8A17 LEU 64 HB3 -0.09 0.08 0.01 -0.04 1.64 1.60 2jz8A17 LEU 64 HG -0.10 -0.15 -0.12 -0.04 1.64 1.23 2jz8A17 LEU 64 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 2jz8A17 LEU 64 HD23 -0.07 0.04 -0.20 -0.04 0.89 0.62 2jz8A17 SER 65 H -0.08 0.45 0.25 -0.55 8.46 8.54 2jz8A17 SER 65 HA -0.24 0.22 0.57 -0.75 4.49 4.29 2jz8A17 SER 65 HB2 -0.07 0.29 -0.26 -0.04 3.95 3.87 2jz8A17 SER 65 HB3 -0.02 -0.19 -0.00 -0.04 3.93 3.68 2jz8A17 TYR 66 H -0.11 0.17 0.17 -0.55 8.29 7.97 2jz8A17 TYR 66 HA 0.08 0.12 0.29 -0.75 4.56 4.29 2jz8A17 TYR 66 HB2 0.04 -0.04 0.09 -0.04 3.06 3.11 2jz8A17 TYR 66 HB3 0.04 0.06 0.05 -0.04 2.98 3.09 2jz8A17 TYR 66 HD2 0.05 -0.03 0.06 -0.04 7.15 7.19 2jz8A17 TYR 66 HE2 0.05 -0.03 0.06 -0.04 6.85 6.89 2jz8A17 ASN 67 H 0.12 -0.01 -0.10 -0.55 8.53 7.99 2jz8A17 ASN 67 HA 0.09 0.22 0.70 -0.75 4.76 5.01 2jz8A17 ASN 67 HB2 0.08 -0.01 0.02 -0.04 2.88 2.93 2jz8A17 ASN 67 HB3 0.05 -0.01 -0.02 -0.04 2.79 2.78 2jz8A17 ASN 67 HD21 0.03 0.01 -0.02 -0.04 7.03 7.00 2jz8A17 ASN 67 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 2jz8A17 GLN 68 H 0.02 -0.11 -0.32 -0.55 8.47 7.52 2jz8A17 GLN 68 HA 0.00 0.10 0.65 -0.75 4.36 4.36 2jz8A17 GLN 68 HB2 -0.03 -0.17 0.14 -0.04 2.15 2.04 2jz8A17 GLN 68 HB3 -0.04 0.13 0.01 -0.04 2.02 2.08 2jz8A17 GLN 68 HG2 -0.02 0.13 -0.01 -0.04 2.40 2.45 2jz8A17 GLN 68 HG3 -0.01 0.03 -0.04 -0.04 2.39 2.33 2jz8A17 GLN 68 HE21 -0.02 0.16 -0.11 -0.04 6.97 6.96 2jz8A17 GLN 68 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 2jz8A17 THR 69 H -0.02 0.12 0.09 -0.55 8.28 7.92 2jz8A17 THR 69 HA -0.07 0.14 0.91 -0.75 4.39 4.62 2jz8A17 THR 69 HB 0.04 0.07 -0.10 -0.04 4.32 4.29 2jz8A17 THR 69 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 2jz8A17 ASN 70 H -0.15 0.01 0.24 -0.55 8.53 8.08 2jz8A17 ASN 70 HA -0.13 0.16 0.67 -0.75 4.76 4.71 2jz8A17 ASN 70 HB2 -0.28 0.03 0.26 -0.04 2.88 2.86 2jz8A17 ASN 70 HB3 -0.23 0.09 0.29 -0.04 2.79 2.91 2jz8A17 ASN 70 HD21 -0.59 0.18 -0.05 -0.04 7.03 6.53 2jz8A17 ASN 70 HD22 -0.44 -0.08 0.00 -0.04 7.74 7.19 2jz8A17 PRO 71 HA -0.04 0.05 0.37 -0.51 4.44 4.31 2jz8A17 PRO 71 HB2 0.03 0.03 -0.02 -0.04 2.28 2.28 2jz8A17 PRO 71 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2jz8A17 PRO 71 HG2 -0.12 0.03 0.12 -0.04 2.03 2.02 2jz8A17 PRO 71 HG3 -0.03 0.06 0.10 -0.04 2.03 2.12 2jz8A17 PRO 71 HD2 -0.16 0.05 0.31 -0.04 3.68 3.84 2jz8A17 PRO 71 HD3 -0.08 0.17 0.20 -0.04 3.65 3.91 2jz8A17 THR 72 H 0.00 0.13 0.12 -0.55 8.28 7.98 2jz8A17 THR 72 HA 0.03 0.00 0.42 -0.75 4.39 4.10 2jz8A17 THR 72 HB 0.10 0.21 0.28 -0.04 4.32 4.87 2jz8A17 THR 72 HG23 0.10 0.01 -0.03 -0.04 1.22 1.26 2jz8A17 GLY 73 H -0.08 0.60 -0.63 -0.55 8.43 7.77 2jz8A17 GLY 73 HA2 -0.03 0.01 0.33 -0.51 4.01 3.81 2jz8A17 GLY 73 HA3 0.01 0.17 0.88 -0.51 4.01 4.56 2jz8A17 CYS 74 H -0.04 0.15 0.08 -0.55 8.50 8.14 2jz8A17 CYS 74 HA 0.06 0.18 0.96 -0.75 4.58 5.03 2jz8A17 CYS 74 HB2 -0.10 -0.05 0.26 -0.04 2.97 3.04 2jz8A17 CYS 74 HB3 0.06 0.36 0.25 -0.04 2.97 3.60 2jz8A17 LEU 75 H 0.10 0.32 0.07 -0.55 8.37 8.31 2jz8A17 LEU 75 HA 0.34 0.12 0.96 -0.75 4.35 5.02 2jz8A17 LEU 75 HB2 0.13 0.12 0.03 -0.04 1.64 1.87 2jz8A17 LEU 75 HB3 0.20 0.00 -0.14 -0.04 1.64 1.67 2jz8A17 LEU 75 HG 0.07 -0.06 -0.02 -0.04 1.64 1.58 2jz8A17 LEU 75 HD13 0.04 0.00 -0.34 -0.04 0.93 0.59 2jz8A17 LEU 75 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 2jz8A17 TYR 76 H 0.16 0.71 0.30 -0.55 8.29 8.91 2jz8A17 TYR 76 HA 0.04 0.04 0.53 -0.75 4.56 4.42 2jz8A17 TYR 76 HB2 0.04 0.05 -0.33 -0.04 3.06 2.78 2jz8A17 TYR 76 HB3 0.01 0.03 0.05 -0.04 2.98 3.03 2jz8A17 TYR 76 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.97 2jz8A17 TYR 76 HE2 -0.00 -0.03 -0.06 -0.04 6.85 6.72 2jz8A17 ASN 77 H -0.19 0.20 0.14 -0.55 8.53 8.13 2jz8A17 ASN 77 HA -0.05 0.16 0.65 -0.75 4.76 4.76 2jz8A17 ASN 77 HB2 -0.05 0.00 0.05 -0.04 2.88 2.84 2jz8A17 ASN 77 HB3 -0.12 -0.05 0.10 -0.04 2.79 2.68 2jz8A17 ASN 77 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.91 2jz8A17 ASN 77 HD22 -0.04 -0.06 -0.06 -0.04 7.74 7.54 2jz8A17 PRO 78 HA -0.03 -0.02 0.34 -0.51 4.44 4.23 2jz8A17 PRO 78 HB2 0.01 -0.02 0.04 -0.04 2.28 2.28 2jz8A17 PRO 78 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 2jz8A17 PRO 78 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2jz8A17 PRO 78 HG3 0.09 0.07 0.09 -0.04 2.03 2.23 2jz8A17 PRO 78 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 2jz8A17 PRO 78 HD3 0.02 0.39 0.36 -0.04 3.65 4.38 2jz8A17 LYS 79 H -0.06 0.09 0.20 -0.55 8.42 8.09 2jz8A17 LYS 79 HA -0.04 0.09 0.55 -0.75 4.32 4.16 2jz8A17 LYS 79 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.92 2jz8A17 LYS 79 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.68 2jz8A17 LYS 79 HG2 -0.09 0.05 0.02 -0.04 1.46 1.39 2jz8A17 LYS 79 HG3 -0.14 0.04 0.10 -0.04 1.46 1.42 2jz8A17 LYS 79 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2jz8A17 LYS 79 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 2jz8A17 LYS 79 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2jz8A17 LYS 79 HE3 -0.06 0.02 0.00 -0.04 2.99 2.91 2jz8A17 LEU 80 H 0.00 0.18 0.08 -0.55 8.37 8.09 2jz8A17 LEU 80 HA 0.03 0.21 0.88 -0.75 4.35 4.71 2jz8A17 LEU 80 HB2 0.07 -0.03 0.20 -0.04 1.64 1.84 2jz8A17 LEU 80 HB3 0.08 0.01 0.06 -0.04 1.64 1.74 2jz8A17 LEU 80 HG 0.02 0.11 -0.09 -0.04 1.64 1.63 2jz8A17 LEU 80 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2jz8A17 LEU 80 HD23 0.02 0.03 -0.10 -0.04 0.89 0.79 2jz8A17 GLU 81 H 0.02 0.31 -0.13 -0.55 8.60 8.25 2jz8A17 GLU 81 HA -0.09 0.06 0.51 -0.75 4.29 4.01 2jz8A17 GLU 81 HB2 0.00 0.04 0.02 -0.04 2.09 2.10 2jz8A17 GLU 81 HB3 0.03 0.05 0.14 -0.04 1.99 2.17 2jz8A17 GLU 81 HG2 0.06 -0.24 -0.14 -0.04 2.34 1.98 2jz8A17 GLU 81 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 2jz8A17 HIS 82 H -0.42 0.22 0.15 -0.55 8.41 7.82 2jz8A17 HIS 82 HA 0.08 0.24 0.86 -0.75 4.63 5.05 2jz8A17 HIS 82 HB2 0.06 0.00 0.16 -0.04 3.26 3.44 2jz8A17 HIS 82 HB3 0.02 0.05 -0.05 -0.04 3.20 3.17 2jz8A17 HIS 82 HD2 0.01 0.16 0.03 -0.04 6.97 7.13 2jz8A17 HIS 82 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2jz8A17 HIS 83 H 0.11 0.12 -0.27 -0.55 8.41 7.83 2jz8A17 HIS 83 HA 0.03 0.11 0.40 -0.75 4.63 4.42 2jz8A17 HIS 83 HB2 -0.02 -0.04 0.06 -0.04 3.26 3.22 2jz8A17 HIS 83 HB3 0.04 0.03 -0.06 -0.04 3.20 3.17 2jz8A17 HIS 83 HD2 0.03 -0.00 -0.02 -0.04 6.97 6.94 2jz8A17 HIS 83 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2jz8A17 HIS 84 H 0.26 0.03 -0.36 -0.55 8.41 7.79 2jz8A17 HIS 84 HA 0.15 0.08 0.71 -0.75 4.63 4.81 2jz8A17 HIS 84 HB2 0.09 -0.03 0.03 -0.04 3.26 3.31 2jz8A17 HIS 84 HB3 0.08 0.01 0.07 -0.04 3.20 3.32 2jz8A17 HIS 84 HD2 -0.02 0.07 -0.31 -0.04 6.97 6.67 2jz8A17 HIS 84 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.70 2jz8A17 HIS 85 H 0.15 0.14 0.06 -0.55 8.41 8.22 2jz8A17 HIS 85 HA 0.11 0.04 0.18 -0.75 4.63 4.21 2jz8A17 HIS 85 HB2 0.03 0.05 0.02 -0.04 3.26 3.31 2jz8A17 HIS 85 HB3 -0.01 0.02 0.11 -0.04 3.20 3.27 2jz8A17 HIS 85 HD2 -0.15 -0.01 0.08 -0.04 6.97 6.85 2jz8A17 HIS 85 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.57 2jz8A17 HIS 86 H 0.23 0.10 0.20 -0.55 8.41 8.40 2jz8A17 HIS 86 HA 0.05 0.11 0.69 -0.75 4.63 4.73 2jz8A17 HIS 86 HB2 0.04 0.07 0.13 -0.04 3.26 3.46 2jz8A17 HIS 86 HB3 0.02 -0.04 0.12 -0.04 3.20 3.26 2jz8A17 HIS 86 HD2 -0.03 -0.05 -0.11 -0.04 6.97 6.74 2jz8A17 HIS 86 HE1 -0.09 -0.01 0.01 -0.04 7.75 7.61 2jz8A17 HIS 87 H -0.57 0.23 0.07 -0.55 8.41 7.60 2jz8A17 HIS 87 HA -0.12 0.25 0.66 -0.75 4.63 4.67 2jz8A17 HIS 87 HB2 -0.06 0.00 0.04 -0.04 3.26 3.21 2jz8A17 HIS 87 HB3 -0.05 0.07 -0.17 -0.04 3.20 3.02 2jz8A17 HIS 87 HD2 -0.15 0.07 0.03 -0.04 6.97 6.87 2jz8A17 HIS 87 HE1 -0.04 -0.01 0.01 -0.04 7.75 7.67