============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 5 1.000 2.358 7.245 -7.873 -99.200 -91.000 TYR 9 0.840 -0.354 8.354 1.928 -99.200 -91.000 PHE 10 1.000 6.475 9.868 1.731 -99.200 -91.000 HIS 17 0.900 3.578 8.848 12.477 -99.200 -91.000 HIS 28 0.900 12.606 11.676 18.494 -99.200 -91.000 TYR 33 0.840 8.312 11.960 7.199 -99.200 -91.000 TYR 34 0.840 14.822 15.323 7.466 -99.200 -91.000 HIS 58 0.900 10.094 19.117 -3.682 -99.200 -91.000 TYR 63 0.840 11.924 20.451 10.482 -99.200 -91.000 HIS 75 0.900 2.009 30.804 20.925 -99.200 -91.000 HIS 76 0.900 8.850 30.802 24.940 -99.200 -91.000 HIS 77 0.900 3.399 36.318 25.259 -99.200 -91.000 HIS 78 0.900 4.977 33.909 17.721 -99.200 -91.000 HIS 79 0.900 7.119 39.747 15.208 -99.200 -91.000 HIS 80 0.900 9.975 41.510 25.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2js1A17 MET 1 HA 0.01 -0.01 0.21 -0.75 4.52 3.98 2js1A17 MET 1 HB2 0.03 -0.09 0.14 -0.04 2.15 2.19 2js1A17 MET 1 HB3 0.02 -0.00 -0.02 -0.04 2.03 1.98 2js1A17 MET 1 HG2 0.02 0.01 0.04 -0.04 2.63 2.66 2js1A17 MET 1 HG3 0.02 0.00 0.05 -0.04 2.56 2.59 2js1A17 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2js1A17 SER 2 H 0.02 0.26 0.17 -0.55 8.46 8.36 2js1A17 SER 2 HA -0.07 0.13 0.53 -0.75 4.49 4.33 2js1A17 SER 2 HB2 -0.25 -0.09 0.06 -0.04 3.95 3.62 2js1A17 SER 2 HB3 -0.06 0.19 -0.12 -0.04 3.93 3.91 2js1A17 GLU 3 H -0.49 0.23 0.04 -0.55 8.60 7.83 2js1A17 GLU 3 HA 0.07 0.19 0.88 -0.75 4.29 4.66 2js1A17 GLU 3 HB2 -0.07 0.04 0.14 -0.04 2.09 2.16 2js1A17 GLU 3 HB3 0.04 -0.07 0.20 -0.04 1.99 2.13 2js1A17 GLU 3 HG2 0.04 0.06 -0.05 -0.04 2.34 2.34 2js1A17 GLU 3 HG3 -0.00 -0.01 -0.28 -0.04 2.34 2.01 2js1A17 LEU 4 H -0.22 0.23 -0.24 -0.55 8.37 7.59 2js1A17 LEU 4 HA -0.03 0.12 0.39 -0.75 4.35 4.07 2js1A17 LEU 4 HB2 -0.37 0.01 -0.01 -0.04 1.64 1.22 2js1A17 LEU 4 HB3 -0.04 0.06 0.02 -0.04 1.64 1.63 2js1A17 LEU 4 HG -0.25 -0.12 -0.05 -0.04 1.64 1.18 2js1A17 LEU 4 HD13 -0.08 0.02 -0.04 -0.04 0.93 0.79 2js1A17 LEU 4 HD23 0.03 0.01 -0.06 -0.04 0.89 0.84 2js1A17 PHE 5 H 0.01 0.00 -0.34 -0.55 8.34 7.46 2js1A17 PHE 5 HA -0.02 0.08 0.34 -0.75 4.62 4.27 2js1A17 PHE 5 HB2 -0.02 -0.05 0.04 -0.04 3.15 3.08 2js1A17 PHE 5 HB3 -0.02 0.02 -0.02 -0.04 3.06 3.01 2js1A17 PHE 5 HD2 -0.03 -0.01 0.04 -0.04 7.28 7.24 2js1A17 PHE 5 HE2 -0.02 0.04 0.01 -0.04 7.38 7.37 2js1A17 PHE 5 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 2js1A17 SER 6 H 0.15 0.08 -0.27 -0.55 8.46 7.88 2js1A17 SER 6 HA 0.07 0.04 0.50 -0.75 4.49 4.35 2js1A17 SER 6 HB2 0.08 0.01 0.08 -0.04 3.95 4.08 2js1A17 SER 6 HB3 0.10 0.00 0.11 -0.04 3.93 4.11 2js1A17 VAL 7 H 0.02 0.13 0.21 -0.55 8.24 8.06 2js1A17 VAL 7 HA -0.09 0.15 0.50 -0.75 4.13 3.94 2js1A17 VAL 7 HB 0.00 0.01 0.05 -0.04 2.12 2.14 2js1A17 VAL 7 HG13 -0.01 -0.00 0.00 -0.04 0.97 0.92 2js1A17 VAL 7 HG23 -0.03 0.03 0.11 -0.04 0.95 1.02 2js1A17 PRO 8 HA 0.05 0.06 0.33 -0.51 4.44 4.38 2js1A17 PRO 8 HB2 0.08 0.06 -0.06 -0.04 2.28 2.31 2js1A17 PRO 8 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 2js1A17 PRO 8 HG2 0.04 0.08 0.04 -0.04 2.03 2.15 2js1A17 PRO 8 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 2js1A17 PRO 8 HD2 0.07 0.02 -0.02 -0.04 3.68 3.72 2js1A17 PRO 8 HD3 0.03 0.09 0.20 -0.04 3.65 3.92 2js1A17 TYR 9 H 0.24 0.24 -0.76 -0.55 8.29 7.47 2js1A17 TYR 9 HA 0.07 0.02 0.36 -0.75 4.56 4.26 2js1A17 TYR 9 HB2 0.11 0.01 0.08 -0.04 3.06 3.22 2js1A17 TYR 9 HB3 0.22 0.22 0.06 -0.04 2.98 3.44 2js1A17 TYR 9 HD2 0.14 0.03 -0.15 -0.04 7.15 7.14 2js1A17 TYR 9 HE2 0.01 0.03 -0.06 -0.04 6.85 6.80 2js1A17 PHE 10 H 0.49 0.43 -0.13 -0.55 8.34 8.58 2js1A17 PHE 10 HA 0.07 0.05 0.39 -0.75 4.62 4.38 2js1A17 PHE 10 HB2 0.14 0.22 0.20 -0.04 3.15 3.67 2js1A17 PHE 10 HB3 0.24 -0.05 -0.01 -0.04 3.06 3.20 2js1A17 PHE 10 HD2 0.29 -0.05 0.02 -0.04 7.28 7.50 2js1A17 PHE 10 HE2 0.05 -0.02 0.02 -0.04 7.38 7.39 2js1A17 PHE 10 HZ 0.02 -0.01 0.00 -0.04 7.32 7.30 2js1A17 ILE 11 H 0.09 0.27 -0.33 -0.55 8.25 7.72 2js1A17 ILE 11 HA -0.20 0.04 0.47 -0.75 4.18 3.73 2js1A17 ILE 11 HB -0.03 0.16 0.13 -0.04 1.89 2.10 2js1A17 ILE 11 HG12 0.00 -0.07 0.02 -0.04 1.49 1.40 2js1A17 ILE 11 HG13 0.07 0.06 0.01 -0.04 1.21 1.31 2js1A17 ILE 11 HG23 -0.08 -0.01 -0.03 -0.04 0.93 0.77 2js1A17 ILE 11 HD13 0.02 0.01 -0.06 -0.04 0.88 0.80 2js1A17 GLU 12 H -0.11 0.57 -0.04 -0.55 8.60 8.47 2js1A17 GLU 12 HA -0.14 -0.01 0.35 -0.75 4.29 3.73 2js1A17 GLU 12 HB2 -0.34 0.19 0.14 -0.04 2.09 2.04 2js1A17 GLU 12 HB3 -0.19 -0.03 0.05 -0.04 1.99 1.77 2js1A17 GLU 12 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.25 2js1A17 GLU 12 HG3 -0.05 0.19 0.07 -0.04 2.34 2.51 2js1A17 ASN 13 H -0.31 0.29 -0.89 -0.55 8.53 7.07 2js1A17 ASN 13 HA -0.31 0.04 0.48 -0.75 4.76 4.22 2js1A17 ASN 13 HB2 -0.32 0.02 0.06 -0.04 2.88 2.59 2js1A17 ASN 13 HB3 -0.30 0.23 0.09 -0.04 2.79 2.78 2js1A17 ASN 13 HD21 0.04 0.04 -0.02 -0.04 7.03 7.04 2js1A17 ASN 13 HD22 0.21 -0.02 -0.03 -0.04 7.74 7.85 2js1A17 LEU 14 H -0.38 0.61 -0.04 -0.55 8.37 8.01 2js1A17 LEU 14 HA -0.68 0.02 0.50 -0.75 4.35 3.43 2js1A17 LEU 14 HB2 -0.23 0.09 0.12 -0.04 1.64 1.58 2js1A17 LEU 14 HB3 -0.19 -0.08 0.05 -0.04 1.64 1.37 2js1A17 LEU 14 HG -0.46 0.19 0.28 -0.04 1.64 1.61 2js1A17 LEU 14 HD13 -0.38 -0.03 -0.04 -0.04 0.93 0.45 2js1A17 LEU 14 HD23 -0.70 -0.03 -0.07 -0.04 0.89 0.06 2js1A17 LYS 15 H -0.23 0.38 -0.16 -0.55 8.42 7.86 2js1A17 LYS 15 HA -0.10 0.04 0.33 -0.75 4.32 3.84 2js1A17 LYS 15 HB2 -0.12 0.18 0.08 -0.04 1.87 1.96 2js1A17 LYS 15 HB3 -0.08 -0.00 0.02 -0.04 1.79 1.69 2js1A17 LYS 15 HG2 -0.09 -0.01 -0.00 -0.04 1.46 1.31 2js1A17 LYS 15 HG3 -0.12 0.03 -0.02 -0.04 1.46 1.30 2js1A17 LYS 15 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.61 2js1A17 LYS 15 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.54 2js1A17 LYS 15 HE2 -0.08 -0.02 0.05 -0.04 2.99 2.89 2js1A17 LYS 15 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 2js1A17 GLN 16 H -0.22 0.28 -0.51 -0.55 8.47 7.47 2js1A17 GLN 16 HA -0.03 0.02 0.43 -0.75 4.36 4.02 2js1A17 GLN 16 HB2 -0.08 0.03 0.08 -0.04 2.15 2.15 2js1A17 GLN 16 HB3 -0.09 0.20 0.07 -0.04 2.02 2.16 2js1A17 GLN 16 HG2 0.09 -0.08 -0.19 -0.04 2.40 2.19 2js1A17 GLN 16 HG3 0.01 -0.03 0.05 -0.04 2.39 2.38 2js1A17 GLN 16 HE21 0.03 -0.09 -0.01 -0.04 6.97 6.86 2js1A17 GLN 16 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 2js1A17 HIS 17 H -0.27 0.27 -0.25 -0.55 8.41 7.62 2js1A17 HIS 17 HA -0.01 -0.12 0.30 -0.75 4.63 4.04 2js1A17 HIS 17 HB2 -0.03 0.10 0.24 -0.04 3.26 3.53 2js1A17 HIS 17 HB3 -0.00 -0.09 0.10 -0.04 3.20 3.16 2js1A17 HIS 17 HD2 -0.02 -0.06 -0.01 -0.04 6.97 6.83 2js1A17 HIS 17 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 2js1A17 ILE 18 H 0.03 0.40 -0.04 -0.55 8.25 8.10 2js1A17 ILE 18 HA 0.04 0.05 0.52 -0.75 4.18 4.02 2js1A17 ILE 18 HB 0.00 -0.07 0.01 -0.04 1.89 1.79 2js1A17 ILE 18 HG12 -0.04 0.09 0.16 -0.04 1.49 1.66 2js1A17 ILE 18 HG13 -0.02 0.09 0.00 -0.04 1.21 1.24 2js1A17 ILE 18 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 2js1A17 ILE 18 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.72 2js1A17 GLU 19 H -0.01 0.53 -0.04 -0.55 8.60 8.54 2js1A17 GLU 19 HA -0.00 -0.03 0.44 -0.75 4.29 3.95 2js1A17 GLU 19 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.14 2js1A17 GLU 19 HB3 -0.02 -0.10 0.17 -0.04 1.99 2.01 2js1A17 GLU 19 HG2 -0.01 -0.02 -0.21 -0.04 2.34 2.06 2js1A17 GLU 19 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2js1A17 MET 20 H 0.02 0.42 -0.03 -0.55 8.47 8.33 2js1A17 MET 20 HA 0.01 0.12 0.69 -0.75 4.52 4.58 2js1A17 MET 20 HB2 0.03 0.10 0.13 -0.04 2.15 2.37 2js1A17 MET 20 HB3 0.02 -0.21 0.17 -0.04 2.03 1.96 2js1A17 MET 20 HG2 0.00 0.04 -0.08 -0.04 2.63 2.56 2js1A17 MET 20 HG3 0.00 -0.03 -0.01 -0.04 2.56 2.48 2js1A17 MET 20 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2js1A17 ASN 21 H 0.02 0.06 0.03 -0.55 8.53 8.09 2js1A17 ASN 21 HA 0.02 0.19 0.53 -0.75 4.76 4.75 2js1A17 ASN 21 HB2 0.01 -0.03 0.01 -0.04 2.88 2.82 2js1A17 ASN 21 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 2js1A17 ASN 21 HD21 0.01 -0.08 -0.13 -0.04 7.03 6.78 2js1A17 ASN 21 HD22 0.01 0.05 -0.14 -0.04 7.74 7.62 2js1A17 GLN 22 H 0.03 0.19 -0.02 -0.55 8.47 8.12 2js1A17 GLN 22 HA 0.01 0.07 0.39 -0.75 4.36 4.07 2js1A17 GLN 22 HB2 0.03 -0.01 0.08 -0.04 2.15 2.21 2js1A17 GLN 22 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 2js1A17 GLN 22 HG2 -0.00 0.04 -0.18 -0.04 2.40 2.21 2js1A17 GLN 22 HG3 0.01 0.00 0.04 -0.04 2.39 2.40 2js1A17 GLN 22 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2js1A17 GLN 22 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 2js1A17 SER 23 H -0.04 0.02 -0.27 -0.55 8.46 7.62 2js1A17 SER 23 HA -0.02 0.14 0.32 -0.75 4.49 4.17 2js1A17 SER 23 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.00 2js1A17 SER 23 HB3 -0.02 0.22 0.07 -0.04 3.93 4.16 2js1A17 GLU 24 H -0.03 0.23 -0.07 -0.55 8.60 8.18 2js1A17 GLU 24 HA -0.04 0.11 0.44 -0.75 4.29 4.04 2js1A17 GLU 24 HB2 -0.35 0.04 -0.32 -0.04 2.09 1.43 2js1A17 GLU 24 HB3 -0.11 0.14 0.11 -0.04 1.99 2.09 2js1A17 GLU 24 HG2 -0.16 0.00 0.09 -0.04 2.34 2.23 2js1A17 GLU 24 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.29 2js1A17 ASP 25 H 0.02 0.20 0.08 -0.55 8.40 8.16 2js1A17 ASP 25 HA 0.04 0.21 0.53 -0.75 4.63 4.66 2js1A17 ASP 25 HB2 0.17 -0.06 -0.32 -0.04 2.71 2.46 2js1A17 ASP 25 HB3 0.09 -0.24 0.09 -0.04 2.70 2.60 2js1A17 LYS 26 H 0.06 0.07 0.07 -0.55 8.42 8.07 2js1A17 LYS 26 HA 0.04 0.32 0.60 -0.75 4.32 4.53 2js1A17 LYS 26 HB2 0.03 0.16 0.15 -0.04 1.87 2.17 2js1A17 LYS 26 HB3 0.04 -0.21 0.28 -0.04 1.79 1.86 2js1A17 LYS 26 HG2 0.02 -0.07 0.02 -0.04 1.46 1.40 2js1A17 LYS 26 HG3 0.02 0.17 0.06 -0.04 1.46 1.67 2js1A17 LYS 26 HD2 0.01 0.11 0.06 -0.04 1.69 1.83 2js1A17 LYS 26 HD3 0.02 -0.09 0.08 -0.04 1.68 1.65 2js1A17 LYS 26 HE2 0.01 -0.12 0.04 -0.04 2.99 2.88 2js1A17 LYS 26 HE3 0.00 0.12 0.02 -0.04 2.99 3.09 2js1A17 ILE 27 H 0.05 0.19 0.16 -0.55 8.25 8.10 2js1A17 ILE 27 HA 0.03 0.16 0.48 -0.75 4.18 4.10 2js1A17 ILE 27 HB 0.03 0.04 0.16 -0.04 1.89 2.08 2js1A17 ILE 27 HG12 0.07 0.01 -0.11 -0.04 1.49 1.42 2js1A17 ILE 27 HG13 0.03 -0.01 0.12 -0.04 1.21 1.30 2js1A17 ILE 27 HG23 0.07 0.01 0.05 -0.04 0.93 1.03 2js1A17 ILE 27 HD13 0.03 0.01 0.05 -0.04 0.88 0.92 2js1A17 HIS 28 H 0.15 0.09 -0.18 -0.55 8.41 7.92 2js1A17 HIS 28 HA 0.06 0.07 0.35 -0.75 4.63 4.35 2js1A17 HIS 28 HB2 0.03 0.03 0.07 -0.04 3.26 3.36 2js1A17 HIS 28 HB3 0.03 0.01 -0.05 -0.04 3.20 3.14 2js1A17 HIS 28 HD2 0.02 0.04 -0.07 -0.04 6.97 6.92 2js1A17 HIS 28 HE1 0.03 0.04 -0.01 -0.04 7.75 7.76 2js1A17 ALA 29 H 0.06 0.23 -1.55 -0.55 8.40 6.59 2js1A17 ALA 29 HA 0.02 0.05 0.50 -0.75 4.34 4.16 2js1A17 ALA 29 HB3 0.12 0.09 0.03 -0.04 1.41 1.61 2js1A17 MET 30 H 0.06 0.37 0.07 -0.55 8.47 8.43 2js1A17 MET 30 HA 0.23 0.08 0.38 -0.75 4.52 4.46 2js1A17 MET 30 HB2 0.31 -0.02 0.08 -0.04 2.15 2.48 2js1A17 MET 30 HB3 0.09 0.05 0.19 -0.04 2.03 2.32 2js1A17 MET 30 HG2 0.09 -0.00 0.21 -0.04 2.63 2.89 2js1A17 MET 30 HG3 0.23 0.00 -0.06 -0.04 2.56 2.70 2js1A17 MET 30 HE3 0.14 -0.01 -0.01 -0.04 2.10 2.18 2js1A17 ASN 31 H 0.01 0.17 -0.24 -0.55 8.53 7.93 2js1A17 ASN 31 HA 0.05 0.05 0.34 -0.75 4.76 4.45 2js1A17 ASN 31 HB2 -0.44 0.07 0.04 -0.04 2.88 2.51 2js1A17 ASN 31 HB3 -0.06 0.04 -0.00 -0.04 2.79 2.73 2js1A17 ASN 31 HD21 0.10 0.02 -0.03 -0.04 7.03 7.08 2js1A17 ASN 31 HD22 0.12 0.01 0.01 -0.04 7.74 7.85 2js1A17 SER 32 H -0.22 0.30 -0.28 -0.55 8.46 7.72 2js1A17 SER 32 HA -0.02 0.03 0.37 -0.75 4.49 4.12 2js1A17 SER 32 HB2 -0.03 0.09 0.19 -0.04 3.95 4.16 2js1A17 SER 32 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2js1A17 TYR 33 H 0.19 0.65 -0.08 -0.55 8.29 8.50 2js1A17 TYR 33 HA 0.02 0.02 0.44 -0.75 4.56 4.30 2js1A17 TYR 33 HB2 0.11 -0.01 0.08 -0.04 3.06 3.20 2js1A17 TYR 33 HB3 0.11 0.14 0.14 -0.04 2.98 3.32 2js1A17 TYR 33 HD2 0.08 0.07 -0.07 -0.04 7.15 7.20 2js1A17 TYR 33 HE2 0.07 -0.02 -0.01 -0.04 6.85 6.86 2js1A17 TYR 34 H 0.25 0.49 -0.46 -0.55 8.29 8.02 2js1A17 TYR 34 HA -0.18 0.00 0.53 -0.75 4.56 4.16 2js1A17 TYR 34 HB2 0.14 0.06 0.03 -0.04 3.06 3.25 2js1A17 TYR 34 HB3 0.00 0.06 0.22 -0.04 2.98 3.22 2js1A17 TYR 34 HD2 0.06 0.01 -0.09 -0.04 7.15 7.09 2js1A17 TYR 34 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 2js1A17 ARG 35 H 0.12 0.74 0.13 -0.55 8.46 8.89 2js1A17 ARG 35 HA -0.03 -0.01 0.44 -0.75 4.34 3.98 2js1A17 ARG 35 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 2js1A17 ARG 35 HB3 0.08 -0.01 0.12 -0.04 1.80 1.94 2js1A17 ARG 35 HG2 0.03 0.22 0.26 -0.04 1.67 2.14 2js1A17 ARG 35 HG3 -0.00 0.03 -0.13 -0.04 1.67 1.53 2js1A17 ARG 35 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.13 2js1A17 ARG 35 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.16 2js1A17 SER 36 H -0.09 0.35 -0.52 -0.55 8.46 7.66 2js1A17 SER 36 HA -0.06 0.03 0.43 -0.75 4.49 4.14 2js1A17 SER 36 HB2 -0.05 0.12 0.10 -0.04 3.95 4.08 2js1A17 SER 36 HB3 -0.15 0.05 0.16 -0.04 3.93 3.95 2js1A17 VAL 37 H -0.34 0.51 -0.08 -0.55 8.24 7.77 2js1A17 VAL 37 HA -0.09 0.05 0.48 -0.75 4.13 3.81 2js1A17 VAL 37 HB -0.39 0.06 0.23 -0.04 2.12 1.97 2js1A17 VAL 37 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.91 2js1A17 VAL 37 HG23 -0.38 0.03 0.11 -0.04 0.95 0.67 2js1A17 VAL 38 H -0.34 0.59 0.04 -0.55 8.24 7.98 2js1A17 VAL 38 HA -0.18 -0.01 0.33 -0.75 4.13 3.52 2js1A17 VAL 38 HB -0.23 0.02 0.13 -0.04 2.12 2.00 2js1A17 VAL 38 HG13 -0.10 -0.01 -0.11 -0.04 0.97 0.71 2js1A17 VAL 38 HG23 -0.70 0.01 0.06 -0.04 0.95 0.28 2js1A17 SER 39 H -0.11 0.46 -0.28 -0.55 8.46 7.99 2js1A17 SER 39 HA -0.05 -0.03 0.35 -0.75 4.49 4.02 2js1A17 SER 39 HB2 -0.05 0.12 0.21 -0.04 3.95 4.19 2js1A17 SER 39 HB3 -0.03 -0.07 0.02 -0.04 3.93 3.81 2js1A17 THR 40 H -0.06 0.49 -0.15 -0.55 8.28 8.02 2js1A17 THR 40 HA -0.03 0.01 0.39 -0.75 4.39 4.01 2js1A17 THR 40 HB -0.03 0.06 0.14 -0.04 4.32 4.46 2js1A17 THR 40 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 2js1A17 LEU 41 H -0.06 0.96 -0.08 -0.55 8.37 8.64 2js1A17 LEU 41 HA -0.03 -0.05 0.35 -0.75 4.35 3.86 2js1A17 LEU 41 HB2 -0.07 0.14 -0.02 -0.04 1.64 1.66 2js1A17 LEU 41 HB3 -0.07 0.00 0.03 -0.04 1.64 1.55 2js1A17 LEU 41 HG -0.07 -0.05 -0.04 -0.04 1.64 1.45 2js1A17 LEU 41 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.75 2js1A17 LEU 41 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2js1A17 VAL 42 H -0.05 0.91 -0.06 -0.55 8.24 8.48 2js1A17 VAL 42 HA -0.03 -0.05 0.50 -0.75 4.13 3.79 2js1A17 VAL 42 HB -0.04 0.10 0.11 -0.04 2.12 2.25 2js1A17 VAL 42 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.80 2js1A17 VAL 42 HG23 -0.05 -0.02 -0.00 -0.04 0.95 0.84 2js1A17 GLN 43 H -0.03 0.68 -0.04 -0.55 8.47 8.53 2js1A17 GLN 43 HA -0.02 -0.01 0.50 -0.75 4.36 4.08 2js1A17 GLN 43 HB2 -0.02 0.04 0.13 -0.04 2.15 2.25 2js1A17 GLN 43 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.93 2js1A17 GLN 43 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.31 2js1A17 GLN 43 HG3 -0.02 0.06 0.08 -0.04 2.39 2.47 2js1A17 GLN 43 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2js1A17 GLN 43 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 2js1A17 ASP 44 H -0.02 0.30 -0.52 -0.55 8.40 7.61 2js1A17 ASP 44 HA -0.01 0.11 0.67 -0.75 4.63 4.64 2js1A17 ASP 44 HB2 -0.01 0.03 0.06 -0.04 2.71 2.74 2js1A17 ASP 44 HB3 -0.02 -0.00 0.10 -0.04 2.70 2.74 2js1A17 GLN 45 H -0.01 0.04 0.08 -0.55 8.47 8.03 2js1A17 GLN 45 HA -0.01 -0.02 0.34 -0.75 4.36 3.91 2js1A17 GLN 45 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.13 2js1A17 GLN 45 HB3 -0.02 0.08 -0.04 -0.04 2.02 2.00 2js1A17 GLN 45 HG2 -0.02 -0.05 -0.07 -0.04 2.40 2.22 2js1A17 GLN 45 HG3 -0.01 -0.06 -0.22 -0.04 2.39 2.06 2js1A17 GLN 45 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 2js1A17 GLN 45 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 2js1A17 LEU 46 H -0.02 0.04 0.17 -0.55 8.37 8.01 2js1A17 LEU 46 HA -0.02 -0.19 0.44 -0.75 4.35 3.83 2js1A17 LEU 46 HB2 -0.01 0.17 -0.32 -0.04 1.64 1.44 2js1A17 LEU 46 HB3 -0.01 -0.14 0.07 -0.04 1.64 1.52 2js1A17 LEU 46 HG -0.02 0.19 0.10 -0.04 1.64 1.87 2js1A17 LEU 46 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2js1A17 LEU 46 HD23 -0.01 -0.09 0.03 -0.04 0.89 0.78 2js1A17 THR 47 H -0.01 -0.18 0.13 -0.55 8.28 7.67 2js1A17 THR 47 HA -0.01 0.16 0.47 -0.75 4.39 4.26 2js1A17 THR 47 HB -0.01 0.32 -0.26 -0.04 4.32 4.34 2js1A17 THR 47 HG23 -0.01 -0.05 -0.16 -0.04 1.22 0.96 2js1A17 LYS 48 H -0.01 0.01 0.16 -0.55 8.42 8.03 2js1A17 LYS 48 HA -0.01 0.18 0.60 -0.75 4.32 4.34 2js1A17 LYS 48 HB2 -0.01 0.28 -0.18 -0.04 1.87 1.92 2js1A17 LYS 48 HB3 -0.01 -0.20 0.11 -0.04 1.79 1.65 2js1A17 LYS 48 HG2 -0.01 0.04 0.05 -0.04 1.46 1.50 2js1A17 LYS 48 HG3 -0.01 -0.25 0.05 -0.04 1.46 1.21 2js1A17 LYS 48 HD2 -0.01 0.09 0.19 -0.04 1.69 1.93 2js1A17 LYS 48 HD3 -0.01 0.08 0.08 -0.04 1.68 1.80 2js1A17 LYS 48 HE2 -0.01 0.01 0.04 -0.04 2.99 2.99 2js1A17 LYS 48 HE3 -0.01 -0.06 0.06 -0.04 2.99 2.95 2js1A17 ASN 49 H -0.01 0.29 0.15 -0.55 8.53 8.41 2js1A17 ASN 49 HA -0.02 0.11 0.38 -0.75 4.76 4.48 2js1A17 ASN 49 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 2js1A17 ASN 49 HB3 -0.01 0.06 0.12 -0.04 2.79 2.91 2js1A17 ASN 49 HD21 -0.01 0.06 0.04 -0.04 7.03 7.08 2js1A17 ASN 49 HD22 -0.01 0.02 0.05 -0.04 7.74 7.75 2js1A17 ALA 50 H -0.02 -0.02 -0.73 -0.55 8.40 7.09 2js1A17 ALA 50 HA -0.03 0.13 0.55 -0.75 4.34 4.24 2js1A17 ALA 50 HB3 -0.02 0.02 0.06 -0.04 1.41 1.44 2js1A17 VAL 51 H -0.02 0.12 0.04 -0.55 8.24 7.83 2js1A17 VAL 51 HA -0.03 0.06 0.34 -0.75 4.13 3.74 2js1A17 VAL 51 HB -0.02 0.06 0.04 -0.04 2.12 2.16 2js1A17 VAL 51 HG13 -0.01 0.00 0.05 -0.04 0.97 0.97 2js1A17 VAL 51 HG23 -0.02 -0.05 0.09 -0.04 0.95 0.93 2js1A17 VAL 52 H -0.04 0.22 -0.50 -0.55 8.24 7.38 2js1A17 VAL 52 HA -0.06 0.12 0.55 -0.75 4.13 3.99 2js1A17 VAL 52 HB -0.04 0.02 -0.03 -0.04 2.12 2.02 2js1A17 VAL 52 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.89 2js1A17 VAL 52 HG23 -0.03 0.03 -0.02 -0.04 0.95 0.89 2js1A17 LEU 53 H -0.05 0.24 -0.17 -0.55 8.37 7.85 2js1A17 LEU 53 HA -0.05 0.02 0.45 -0.75 4.35 4.01 2js1A17 LEU 53 HB2 -0.03 0.23 0.30 -0.04 1.64 2.09 2js1A17 LEU 53 HB3 -0.05 -0.01 0.31 -0.04 1.64 1.85 2js1A17 LEU 53 HG -0.05 -0.06 -0.18 -0.04 1.64 1.31 2js1A17 LEU 53 HD13 -0.02 -0.00 0.05 -0.04 0.93 0.92 2js1A17 LEU 53 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 2js1A17 LYS 54 H -0.11 0.55 -0.01 -0.55 8.42 8.30 2js1A17 LYS 54 HA -0.35 0.01 0.35 -0.75 4.32 3.58 2js1A17 LYS 54 HB2 -0.36 -0.01 0.04 -0.04 1.87 1.50 2js1A17 LYS 54 HB3 -0.13 0.01 0.08 -0.04 1.79 1.71 2js1A17 LYS 54 HG2 -0.12 0.09 0.01 -0.04 1.46 1.40 2js1A17 LYS 54 HG3 -0.16 0.01 -0.16 -0.04 1.46 1.11 2js1A17 LYS 54 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 2js1A17 LYS 54 HD3 -0.03 0.05 0.06 -0.04 1.68 1.72 2js1A17 LYS 54 HE2 0.04 0.00 -0.03 -0.04 2.99 2.97 2js1A17 LYS 54 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2js1A17 ARG 55 H -0.15 0.26 -0.46 -0.55 8.46 7.56 2js1A17 ARG 55 HA -0.11 0.00 0.41 -0.75 4.34 3.89 2js1A17 ARG 55 HB2 -0.09 0.19 0.16 -0.04 1.90 2.13 2js1A17 ARG 55 HB3 -0.08 -0.05 0.03 -0.04 1.80 1.66 2js1A17 ARG 55 HG2 -0.08 0.04 0.13 -0.04 1.67 1.71 2js1A17 ARG 55 HG3 -0.06 0.01 0.08 -0.04 1.67 1.66 2js1A17 ARG 55 HD2 -0.09 -0.00 0.03 -0.04 3.22 3.11 2js1A17 ARG 55 HD3 -0.07 -0.06 0.03 -0.04 3.22 3.09 2js1A17 ILE 56 H -0.10 0.56 -0.15 -0.55 8.25 8.02 2js1A17 ILE 56 HA -0.04 0.01 0.49 -0.75 4.18 3.88 2js1A17 ILE 56 HB -0.03 0.10 0.24 -0.04 1.89 2.16 2js1A17 ILE 56 HG12 -0.06 0.26 0.07 -0.04 1.49 1.72 2js1A17 ILE 56 HG13 -0.04 -0.05 -0.01 -0.04 1.21 1.07 2js1A17 ILE 56 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.81 2js1A17 ILE 56 HD13 -0.10 -0.02 -0.02 -0.04 0.88 0.70 2js1A17 GLN 57 H -0.08 0.83 0.09 -0.55 8.47 8.76 2js1A17 GLN 57 HA 0.05 0.01 0.39 -0.75 4.36 4.06 2js1A17 GLN 57 HB2 -0.13 0.05 0.14 -0.04 2.15 2.17 2js1A17 GLN 57 HB3 0.07 -0.03 0.01 -0.04 2.02 2.03 2js1A17 GLN 57 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 2js1A17 GLN 57 HG3 -0.04 0.15 0.04 -0.04 2.39 2.50 2js1A17 GLN 57 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.90 2js1A17 GLN 57 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2js1A17 HIS 58 H -0.12 0.73 -0.14 -0.55 8.41 8.34 2js1A17 HIS 58 HA 0.04 0.02 0.48 -0.75 4.63 4.42 2js1A17 HIS 58 HB2 -0.00 0.11 0.16 -0.04 3.26 3.49 2js1A17 HIS 58 HB3 0.01 -0.09 0.04 -0.04 3.20 3.12 2js1A17 HIS 58 HD2 0.02 -0.07 -0.12 -0.04 6.97 6.76 2js1A17 HIS 58 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 2js1A17 LEU 59 H 0.11 0.63 -0.13 -0.55 8.37 8.43 2js1A17 LEU 59 HA 0.21 -0.06 0.38 -0.75 4.35 4.13 2js1A17 LEU 59 HB2 0.02 0.19 0.23 -0.04 1.64 2.04 2js1A17 LEU 59 HB3 0.09 0.15 0.16 -0.04 1.64 2.00 2js1A17 LEU 59 HG 0.34 -0.11 0.03 -0.04 1.64 1.86 2js1A17 LEU 59 HD13 0.24 -0.01 0.09 -0.04 0.93 1.21 2js1A17 LEU 59 HD23 -0.61 -0.00 0.07 -0.04 0.89 0.30 2js1A17 ASP 60 H 0.19 0.40 -0.83 -0.55 8.40 7.61 2js1A17 ASP 60 HA 0.30 -0.03 0.40 -0.75 4.63 4.54 2js1A17 ASP 60 HB2 0.15 0.20 0.12 -0.04 2.71 3.14 2js1A17 ASP 60 HB3 0.16 -0.09 0.06 -0.04 2.70 2.79 2js1A17 GLU 61 H 0.17 0.72 -0.11 -0.55 8.60 8.83 2js1A17 GLU 61 HA 0.09 0.03 0.43 -0.75 4.29 4.09 2js1A17 GLU 61 HB2 0.05 -0.04 0.08 -0.04 2.09 2.13 2js1A17 GLU 61 HB3 0.08 0.06 0.20 -0.04 1.99 2.29 2js1A17 GLU 61 HG2 0.12 -0.00 0.06 -0.04 2.34 2.47 2js1A17 GLU 61 HG3 0.06 -0.07 -0.27 -0.04 2.34 2.02 2js1A17 ALA 62 H 0.19 0.31 -0.25 -0.55 8.40 8.10 2js1A17 ALA 62 HA 0.05 0.04 0.44 -0.75 4.34 4.12 2js1A17 ALA 62 HB3 0.18 0.04 0.08 -0.04 1.41 1.67 2js1A17 TYR 63 H 0.38 0.52 0.03 -0.55 8.29 8.67 2js1A17 TYR 63 HA 0.09 -0.03 0.39 -0.75 4.56 4.25 2js1A17 TYR 63 HB2 0.14 -0.04 0.06 -0.04 3.06 3.19 2js1A17 TYR 63 HB3 0.17 0.14 0.15 -0.04 2.98 3.40 2js1A17 TYR 63 HD2 -0.00 0.05 0.01 -0.04 7.15 7.16 2js1A17 TYR 63 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 2js1A17 ASN 64 H 0.14 0.57 -0.33 -0.55 8.53 8.36 2js1A17 ASN 64 HA -0.60 -0.03 0.45 -0.75 4.76 3.83 2js1A17 ASN 64 HB2 0.12 0.04 0.11 -0.04 2.88 3.11 2js1A17 ASN 64 HB3 0.03 0.08 0.14 -0.04 2.79 3.00 2js1A17 ASN 64 HD21 0.05 0.01 -0.03 -0.04 7.03 7.02 2js1A17 ASN 64 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 2js1A17 LYS 65 H -0.04 0.54 -0.20 -0.55 8.42 8.16 2js1A17 LYS 65 HA -0.05 0.01 0.38 -0.75 4.32 3.90 2js1A17 LYS 65 HB2 -0.01 0.16 0.19 -0.04 1.87 2.17 2js1A17 LYS 65 HB3 -0.04 0.02 0.14 -0.04 1.79 1.87 2js1A17 LYS 65 HG2 -0.04 -0.01 -0.11 -0.04 1.46 1.26 2js1A17 LYS 65 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 2js1A17 LYS 65 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2js1A17 LYS 65 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 2js1A17 LYS 65 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2js1A17 LYS 65 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.87 2js1A17 VAL 66 H -0.11 0.52 -0.24 -0.55 8.24 7.86 2js1A17 VAL 66 HA -0.07 0.04 0.33 -0.75 4.13 3.67 2js1A17 VAL 66 HB -0.12 0.17 0.24 -0.04 2.12 2.36 2js1A17 VAL 66 HG13 -0.03 -0.04 -0.04 -0.04 0.97 0.81 2js1A17 VAL 66 HG23 -0.07 0.03 0.03 -0.04 0.95 0.90 2js1A17 LYS 67 H -0.23 0.42 -0.04 -0.55 8.42 8.02 2js1A17 LYS 67 HA -0.06 -0.07 0.48 -0.75 4.32 3.91 2js1A17 LYS 67 HB2 -0.20 0.13 0.15 -0.04 1.87 1.91 2js1A17 LYS 67 HB3 -0.08 -0.06 0.08 -0.04 1.79 1.69 2js1A17 LYS 67 HG2 -0.12 -0.11 0.11 -0.04 1.46 1.30 2js1A17 LYS 67 HG3 -0.49 0.27 0.17 -0.04 1.46 1.37 2js1A17 LYS 67 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.60 2js1A17 LYS 67 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2js1A17 LYS 67 HE2 -0.44 0.05 0.01 -0.04 2.99 2.57 2js1A17 LYS 67 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 2js1A17 ARG 68 H -0.12 0.64 -0.10 -0.55 8.46 8.33 2js1A17 ARG 68 HA -0.02 -0.02 0.28 -0.75 4.34 3.83 2js1A17 ARG 68 HB2 -0.05 0.06 0.10 -0.04 1.90 1.96 2js1A17 ARG 68 HB3 -0.04 0.07 0.05 -0.04 1.80 1.84 2js1A17 ARG 68 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 2js1A17 ARG 68 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.65 2js1A17 ARG 68 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2js1A17 ARG 68 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2js1A17 GLY 69 H -0.05 0.18 -1.17 -0.55 8.43 6.85 2js1A17 GLY 69 HA2 -0.02 0.08 0.71 -0.51 4.01 4.27 2js1A17 GLY 69 HA3 -0.03 -0.02 0.28 -0.51 4.01 3.73 2js1A17 GLU 70 H -0.02 0.54 -0.01 -0.55 8.60 8.56 2js1A17 GLU 70 HA -0.00 0.15 0.79 -0.75 4.29 4.47 2js1A17 GLU 70 HB2 -0.01 -0.05 0.36 -0.04 2.09 2.35 2js1A17 GLU 70 HB3 0.00 -0.18 0.19 -0.04 1.99 1.96 2js1A17 GLU 70 HG2 -0.02 0.33 -0.02 -0.04 2.34 2.59 2js1A17 GLU 70 HG3 -0.01 -0.15 -0.03 -0.04 2.34 2.11 2js1A17 SER 71 H 0.01 0.06 0.19 -0.55 8.46 8.17 2js1A17 SER 71 HA 0.05 -0.07 0.26 -0.75 4.49 3.97 2js1A17 SER 71 HB2 0.06 -0.01 -0.07 -0.04 3.95 3.89 2js1A17 SER 71 HB3 0.10 0.27 -0.33 -0.04 3.93 3.93 2js1A17 LYS 72 H 0.02 -0.02 -0.25 -0.55 8.42 7.62 2js1A17 LYS 72 HA -0.00 0.26 0.73 -0.75 4.32 4.55 2js1A17 LYS 72 HB2 -0.00 -0.09 0.02 -0.04 1.87 1.75 2js1A17 LYS 72 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 2js1A17 LYS 72 HG2 -0.03 0.05 -0.03 -0.04 1.46 1.41 2js1A17 LYS 72 HG3 -0.00 0.15 -0.20 -0.04 1.46 1.37 2js1A17 LYS 72 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.59 2js1A17 LYS 72 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.60 2js1A17 LYS 72 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.93 2js1A17 LYS 72 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 2js1A17 LEU 73 H 0.02 -0.02 0.00 -0.55 8.37 7.83 2js1A17 LEU 73 HA -0.02 0.23 0.68 -0.75 4.35 4.49 2js1A17 LEU 73 HB2 0.02 -0.02 0.03 -0.04 1.64 1.62 2js1A17 LEU 73 HB3 0.01 0.06 0.15 -0.04 1.64 1.81 2js1A17 LEU 73 HG 0.01 -0.13 0.03 -0.04 1.64 1.50 2js1A17 LEU 73 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 2js1A17 LEU 73 HD23 -0.00 0.04 -0.12 -0.04 0.89 0.76 2js1A17 GLU 74 H 0.02 0.04 -0.59 -0.55 8.60 7.53 2js1A17 GLU 74 HA -0.02 0.12 0.40 -0.75 4.29 4.04 2js1A17 GLU 74 HB2 0.17 0.04 0.10 -0.04 2.09 2.36 2js1A17 GLU 74 HB3 0.10 0.11 -0.15 -0.04 1.99 2.01 2js1A17 GLU 74 HG2 0.05 -0.23 -0.20 -0.04 2.34 1.91 2js1A17 GLU 74 HG3 0.06 0.11 -0.10 -0.04 2.34 2.37 2js1A17 HIS 75 H -0.01 0.11 -0.16 -0.55 8.41 7.81 2js1A17 HIS 75 HA -0.01 0.12 0.48 -0.75 4.63 4.47 2js1A17 HIS 75 HB2 -0.05 0.15 0.24 -0.04 3.26 3.56 2js1A17 HIS 75 HB3 -0.15 -0.14 0.14 -0.04 3.20 3.01 2js1A17 HIS 75 HD2 -0.14 -0.07 -0.09 -0.04 6.97 6.63 2js1A17 HIS 75 HE1 0.14 -0.04 0.04 -0.04 7.75 7.84 2js1A17 HIS 76 H -0.34 -0.04 -0.11 -0.55 8.41 7.37 2js1A17 HIS 76 HA -0.26 -0.01 0.24 -0.75 4.63 3.84 2js1A17 HIS 76 HB2 -0.26 0.22 -0.43 -0.04 3.26 2.75 2js1A17 HIS 76 HB3 -0.17 -0.10 0.08 -0.04 3.20 2.97 2js1A17 HIS 76 HD2 -0.04 -0.00 0.00 -0.04 6.97 6.88 2js1A17 HIS 76 HE1 -0.04 0.03 -0.00 -0.04 7.75 7.70 2js1A17 HIS 77 H 0.03 0.09 0.09 -0.55 8.41 8.07 2js1A17 HIS 77 HA -0.05 0.14 0.82 -0.75 4.63 4.79 2js1A17 HIS 77 HB2 0.07 -0.06 0.06 -0.04 3.26 3.30 2js1A17 HIS 77 HB3 0.05 0.12 -0.05 -0.04 3.20 3.28 2js1A17 HIS 77 HD2 0.08 -0.02 -0.02 -0.04 6.97 6.96 2js1A17 HIS 77 HE1 0.07 0.00 -0.06 -0.04 7.75 7.72 2js1A17 HIS 78 H 0.11 0.16 0.12 -0.55 8.41 8.25 2js1A17 HIS 78 HA -0.04 0.02 0.47 -0.75 4.63 4.33 2js1A17 HIS 78 HB2 0.13 0.01 0.10 -0.04 3.26 3.47 2js1A17 HIS 78 HB3 0.11 -0.04 0.04 -0.04 3.20 3.27 2js1A17 HIS 78 HD2 -0.07 -0.07 0.01 -0.04 6.97 6.80 2js1A17 HIS 78 HE1 -0.38 0.04 0.05 -0.04 7.75 7.41 2js1A17 HIS 79 H -0.19 0.09 0.13 -0.55 8.41 7.89 2js1A17 HIS 79 HA 0.07 -0.05 0.38 -0.75 4.63 4.28 2js1A17 HIS 79 HB2 0.06 0.21 -0.03 -0.04 3.26 3.46 2js1A17 HIS 79 HB3 0.04 -0.02 0.08 -0.04 3.20 3.26 2js1A17 HIS 79 HD2 0.03 -0.00 0.02 -0.04 6.97 6.98 2js1A17 HIS 79 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 2js1A17 HIS 80 H 0.14 0.07 -0.02 -0.55 8.41 8.05 2js1A17 HIS 80 HA 0.05 0.15 0.12 -0.75 4.63 4.20 2js1A17 HIS 80 HB2 0.01 0.03 0.05 -0.04 3.26 3.31 2js1A17 HIS 80 HB3 0.01 -0.02 0.07 -0.04 3.20 3.21 2js1A17 HIS 80 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 2js1A17 HIS 80 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71