============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 6 1.000 9.784 -15.950 12.128 -99.200 -91.000 TRP 10 1.040 9.601 -22.996 11.227 -99.200 -91.000 TRP6 10 1.020 11.426 -24.364 10.615 -99.200 -91.000 TYR 30 0.840 1.695 -39.767 8.737 -99.200 -91.000 TRP 35 1.040 7.506 -35.705 9.684 -99.200 -91.000 TRP6 35 1.020 5.410 -35.773 8.590 -99.200 -91.000 HIS 40 0.900 7.862 -32.306 3.817 -99.200 -91.000 PHE 41 1.000 13.121 -34.498 9.560 -99.200 -91.000 TRP 57 1.040 12.633 -27.571 17.647 -99.200 -91.000 TRP6 57 1.020 11.106 -26.034 18.585 -99.200 -91.000 TYR 58 0.840 8.733 -33.329 14.069 -99.200 -91.000 TYR 60 0.840 0.306 -26.099 10.977 -99.200 -91.000 PHE 66 1.000 1.431 -36.953 4.690 -99.200 -91.000 HIS 73 0.900 -14.108 -32.370 5.201 -99.200 -91.000 HIS 74 0.900 -10.372 -27.885 0.639 -99.200 -91.000 HIS 75 0.900 -8.632 -29.570 8.337 -99.200 -91.000 HIS 76 0.900 -10.744 -22.275 7.581 -99.200 -91.000 HIS 77 0.900 -9.137 -24.385 17.046 -99.200 -91.000 HIS 78 0.900 -12.834 -18.113 15.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA17 MET 1 HA 0.01 -0.05 0.15 -0.75 4.52 3.87 2kvvA17 MET 1 HB2 0.00 -0.01 0.12 -0.04 2.15 2.23 2kvvA17 MET 1 HB3 0.01 -0.02 0.01 -0.04 2.03 1.98 2kvvA17 MET 1 HG2 0.00 0.00 0.03 -0.04 2.63 2.62 2kvvA17 MET 1 HG3 0.00 -0.00 0.01 -0.04 2.56 2.53 2kvvA17 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 2kvvA17 ALA 2 H 0.01 0.14 0.04 -0.55 8.40 8.04 2kvvA17 ALA 2 HA 0.01 0.15 0.88 -0.75 4.34 4.64 2kvvA17 ALA 2 HB3 0.01 0.00 0.10 -0.04 1.41 1.47 2kvvA17 GLN 3 H 0.02 0.29 0.13 -0.55 8.47 8.35 2kvvA17 GLN 3 HA 0.02 0.19 0.85 -0.75 4.36 4.66 2kvvA17 GLN 3 HB2 0.02 0.01 -0.10 -0.04 2.15 2.03 2kvvA17 GLN 3 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 2kvvA17 GLN 3 HG2 0.01 0.08 -0.20 -0.04 2.40 2.25 2kvvA17 GLN 3 HG3 0.01 -0.05 -0.54 -0.04 2.39 1.77 2kvvA17 GLN 3 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.87 2kvvA17 GLN 3 HE22 0.01 -0.00 -0.13 -0.04 7.69 7.52 2kvvA17 ILE 4 H 0.02 0.17 0.08 -0.55 8.25 7.97 2kvvA17 ILE 4 HA 0.03 0.14 0.64 -0.75 4.18 4.25 2kvvA17 ILE 4 HB 0.03 -0.01 0.21 -0.04 1.89 2.08 2kvvA17 ILE 4 HG12 0.02 -0.03 0.02 -0.04 1.49 1.45 2kvvA17 ILE 4 HG13 0.02 0.03 0.03 -0.04 1.21 1.25 2kvvA17 ILE 4 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 2kvvA17 ILE 4 HD13 0.02 0.03 -0.09 -0.04 0.88 0.80 2kvvA17 ILE 5 H 0.05 0.37 0.15 -0.55 8.25 8.26 2kvvA17 ILE 5 HA 0.08 0.13 0.86 -0.75 4.18 4.50 2kvvA17 ILE 5 HB 0.06 0.04 0.16 -0.04 1.89 2.11 2kvvA17 ILE 5 HG12 0.02 0.02 -0.03 -0.04 1.49 1.47 2kvvA17 ILE 5 HG13 0.04 0.02 -0.08 -0.04 1.21 1.14 2kvvA17 ILE 5 HG23 0.07 -0.00 -0.13 -0.04 0.93 0.83 2kvvA17 ILE 5 HD13 0.03 -0.03 -0.33 -0.04 0.88 0.51 2kvvA17 PHE 6 H 0.16 0.24 0.06 -0.55 8.34 8.26 2kvvA17 PHE 6 HA 0.04 0.02 0.26 -0.75 4.62 4.17 2kvvA17 PHE 6 HB2 -0.02 -0.02 -0.12 -0.04 3.15 2.94 2kvvA17 PHE 6 HB3 0.00 0.18 -0.12 -0.04 3.06 3.08 2kvvA17 PHE 6 HD2 -0.04 0.02 0.03 -0.04 7.28 7.25 2kvvA17 PHE 6 HE2 -0.13 0.00 0.01 -0.04 7.38 7.22 2kvvA17 PHE 6 HZ -0.09 -0.01 0.01 -0.04 7.32 7.19 2kvvA17 ASN 7 H 0.06 0.02 -1.04 -0.55 8.53 7.03 2kvvA17 ASN 7 HA -0.04 0.13 0.61 -0.75 4.76 4.71 2kvvA17 ASN 7 HB2 0.03 0.05 0.05 -0.04 2.88 2.96 2kvvA17 ASN 7 HB3 0.02 -0.06 0.09 -0.04 2.79 2.80 2kvvA17 ASN 7 HD21 0.01 -0.04 0.07 -0.04 7.03 7.03 2kvvA17 ASN 7 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 2kvvA17 GLU 8 H -0.26 0.61 0.13 -0.55 8.60 8.53 2kvvA17 GLU 8 HA 0.01 0.18 0.76 -0.75 4.29 4.49 2kvvA17 GLU 8 HB2 0.05 0.05 -0.11 -0.04 2.09 2.03 2kvvA17 GLU 8 HB3 0.24 -0.16 0.07 -0.04 1.99 2.09 2kvvA17 GLU 8 HG2 0.09 0.09 -0.18 -0.04 2.34 2.31 2kvvA17 GLU 8 HG3 0.05 -0.14 -0.65 -0.04 2.34 1.55 2kvvA17 GLU 9 H 0.07 0.15 0.08 -0.55 8.60 8.35 2kvvA17 GLU 9 HA 0.07 0.15 0.73 -0.75 4.29 4.49 2kvvA17 GLU 9 HB2 -0.02 0.12 -0.21 -0.04 2.09 1.94 2kvvA17 GLU 9 HB3 0.10 -0.10 0.11 -0.04 1.99 2.06 2kvvA17 GLU 9 HG2 -0.61 0.01 -0.05 -0.04 2.34 1.65 2kvvA17 GLU 9 HG3 -0.12 -0.03 -0.17 -0.04 2.34 1.98 2kvvA17 TRP 10 H 0.34 0.25 0.16 -0.55 7.97 8.17 2kvvA17 TRP 10 HA 0.17 0.19 1.11 -0.75 4.62 5.34 2kvvA17 TRP 10 HB2 0.08 0.01 0.08 -0.04 3.23 3.35 2kvvA17 TRP 10 HB3 0.21 0.02 0.01 -0.04 3.23 3.42 2kvvA17 TRP 10 HD1 -0.08 -0.11 -0.28 -0.04 7.22 6.71 2kvvA17 TRP 10 HE1 -0.03 0.01 -0.09 -0.04 10.20 10.05 2kvvA17 TRP 10 HE3 0.13 -0.03 -0.15 -0.04 7.59 7.50 2kvvA17 TRP 10 HZ2 0.02 0.03 -0.06 -0.04 7.44 7.39 2kvvA17 TRP 10 HZ3 0.06 -0.01 -0.17 -0.04 7.13 6.97 2kvvA17 TRP 10 HH2 0.02 0.06 -0.12 -0.04 7.19 7.12 2kvvA17 MET 11 H 0.44 0.55 0.36 -0.55 8.47 9.28 2kvvA17 MET 11 HA 0.41 0.10 0.62 -0.75 4.52 4.89 2kvvA17 MET 11 HB2 0.10 -0.14 0.09 -0.04 2.15 2.16 2kvvA17 MET 11 HB3 0.16 0.17 -0.28 -0.04 2.03 2.04 2kvvA17 MET 11 HG2 0.21 -0.00 -0.12 -0.04 2.63 2.67 2kvvA17 MET 11 HG3 0.17 0.08 -0.23 -0.04 2.56 2.55 2kvvA17 MET 11 HE3 -0.10 0.02 -0.21 -0.04 2.10 1.76 2kvvA17 VAL 12 H -0.19 0.12 0.16 -0.55 8.24 7.78 2kvvA17 VAL 12 HA -0.33 0.26 0.87 -0.75 4.13 4.18 2kvvA17 VAL 12 HB -0.32 -0.07 0.21 -0.04 2.12 1.89 2kvvA17 VAL 12 HG13 -1.36 0.05 -0.01 -0.04 0.97 -0.39 2kvvA17 VAL 12 HG23 -0.20 -0.05 -0.01 -0.04 0.95 0.64 2kvvA17 GLU 13 H 0.08 0.24 0.18 -0.55 8.60 8.56 2kvvA17 GLU 13 HA 0.17 0.13 0.34 -0.75 4.29 4.17 2kvvA17 GLU 13 HB2 0.29 0.12 0.14 -0.04 2.09 2.60 2kvvA17 GLU 13 HB3 0.07 -0.05 0.20 -0.04 1.99 2.17 2kvvA17 GLU 13 HG2 0.00 -0.02 -0.31 -0.04 2.34 1.97 2kvvA17 GLU 13 HG3 -0.03 0.02 -0.03 -0.04 2.34 2.26 2kvvA17 LYS 14 H -0.01 0.13 -0.00 -0.55 8.42 7.99 2kvvA17 LYS 14 HA 0.00 0.08 0.30 -0.75 4.32 3.94 2kvvA17 LYS 14 HB2 -0.02 0.00 0.11 -0.04 1.87 1.93 2kvvA17 LYS 14 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 2kvvA17 LYS 14 HG2 -0.00 -0.00 0.09 -0.04 1.46 1.50 2kvvA17 LYS 14 HG3 -0.01 0.04 0.03 -0.04 1.46 1.47 2kvvA17 LYS 14 HD2 -0.00 0.01 -0.28 -0.04 1.69 1.37 2kvvA17 LYS 14 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.66 2kvvA17 LYS 14 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2kvvA17 LYS 14 HE3 -0.02 -0.07 -0.08 -0.04 2.99 2.78 2kvvA17 ALA 15 H -0.01 -0.02 -0.48 -0.55 8.40 7.35 2kvvA17 ALA 15 HA 0.01 0.16 0.61 -0.75 4.34 4.37 2kvvA17 ALA 15 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2kvvA17 LEU 16 H 0.07 0.45 -0.13 -0.55 8.37 8.22 2kvvA17 LEU 16 HA 0.15 0.05 0.31 -0.75 4.35 4.11 2kvvA17 LEU 16 HB2 0.19 0.12 -0.03 -0.04 1.64 1.88 2kvvA17 LEU 16 HB3 0.10 0.03 0.13 -0.04 1.64 1.86 2kvvA17 LEU 16 HG 0.11 -0.01 -0.13 -0.04 1.64 1.57 2kvvA17 LEU 16 HD13 0.13 -0.02 -0.29 -0.04 0.93 0.71 2kvvA17 LEU 16 HD23 0.21 -0.00 -0.08 -0.04 0.89 0.98 2kvvA17 MET 17 H 0.05 0.59 -0.09 -0.55 8.47 8.47 2kvvA17 MET 17 HA 0.06 -0.08 0.25 -0.75 4.52 4.00 2kvvA17 MET 17 HB2 0.02 0.35 -0.19 -0.04 2.15 2.29 2kvvA17 MET 17 HB3 0.02 -0.09 -0.15 -0.04 2.03 1.77 2kvvA17 MET 17 HG2 0.02 0.06 0.03 -0.04 2.63 2.69 2kvvA17 MET 17 HG3 0.02 0.10 -0.13 -0.04 2.56 2.51 2kvvA17 MET 17 HE3 -0.01 -0.05 -0.18 -0.04 2.10 1.81 2kvvA17 VAL 18 H 0.04 0.20 -0.55 -0.55 8.24 7.37 2kvvA17 VAL 18 HA 0.02 0.07 0.36 -0.75 4.13 3.82 2kvvA17 VAL 18 HB 0.01 0.13 0.13 -0.04 2.12 2.35 2kvvA17 VAL 18 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.86 2kvvA17 VAL 18 HG23 0.01 0.05 0.10 -0.04 0.95 1.07 2kvvA17 ARG 19 H 0.05 0.33 -0.13 -0.55 8.46 8.16 2kvvA17 ARG 19 HA -0.01 0.11 0.48 -0.75 4.34 4.17 2kvvA17 ARG 19 HB2 0.09 0.02 0.02 -0.04 1.90 1.99 2kvvA17 ARG 19 HB3 -0.07 -0.02 0.07 -0.04 1.80 1.74 2kvvA17 ARG 19 HG2 -0.08 -0.01 -0.03 -0.04 1.67 1.50 2kvvA17 ARG 19 HG3 -0.02 0.19 0.08 -0.04 1.67 1.88 2kvvA17 ARG 19 HD2 -0.22 -0.04 -0.06 -0.04 3.22 2.86 2kvvA17 ARG 19 HD3 -0.22 -0.00 -0.02 -0.04 3.22 2.94 2kvvA17 THR 20 H 0.12 0.23 -0.26 -0.55 8.28 7.82 2kvvA17 THR 20 HA 0.17 0.17 0.71 -0.75 4.39 4.69 2kvvA17 THR 20 HB 0.10 -0.02 -0.05 -0.04 4.32 4.31 2kvvA17 THR 20 HG23 0.13 -0.00 -0.11 -0.04 1.22 1.20 2kvvA17 GLY 21 H 0.07 0.37 -0.05 -0.55 8.43 8.27 2kvvA17 GLY 21 HA2 0.03 0.05 0.31 -0.51 4.01 3.90 2kvvA17 GLY 21 HA3 0.02 0.13 0.66 -0.51 4.01 4.31 2kvvA17 LEU 22 H 0.06 0.11 0.08 -0.55 8.37 8.07 2kvvA17 LEU 22 HA 0.04 0.22 0.76 -0.75 4.35 4.62 2kvvA17 LEU 22 HB2 0.08 -0.05 -0.03 -0.04 1.64 1.61 2kvvA17 LEU 22 HB3 0.06 -0.10 0.08 -0.04 1.64 1.63 2kvvA17 LEU 22 HG 0.17 0.03 -0.07 -0.04 1.64 1.73 2kvvA17 LEU 22 HD13 0.11 0.02 -0.42 -0.04 0.93 0.60 2kvvA17 LEU 22 HD23 0.27 -0.01 -0.12 -0.04 0.89 0.99 2kvvA17 GLY 23 H -0.01 0.14 0.16 -0.55 8.43 8.18 2kvvA17 GLY 23 HA2 -0.01 0.27 0.80 -0.51 4.01 4.56 2kvvA17 GLY 23 HA3 -0.03 0.06 0.33 -0.51 4.01 3.86 2kvvA17 ALA 24 H -0.04 0.26 0.14 -0.55 8.40 8.22 2kvvA17 ALA 24 HA -0.07 0.06 0.32 -0.75 4.34 3.90 2kvvA17 ALA 24 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2kvvA17 ARG 25 H -0.07 0.12 -0.11 -0.55 8.46 7.84 2kvvA17 ARG 25 HA -0.11 0.11 0.37 -0.75 4.34 3.96 2kvvA17 ARG 25 HB2 -0.07 -0.00 0.09 -0.04 1.90 1.87 2kvvA17 ARG 25 HB3 -0.09 0.02 -0.01 -0.04 1.80 1.69 2kvvA17 ARG 25 HG2 -0.09 0.01 0.04 -0.04 1.67 1.60 2kvvA17 ARG 25 HG3 -0.07 0.04 -0.00 -0.04 1.67 1.60 2kvvA17 ARG 25 HD2 -0.09 0.02 -0.13 -0.04 3.22 2.98 2kvvA17 ARG 25 HD3 -0.14 -0.03 -0.18 -0.04 3.22 2.84 2kvvA17 GLN 26 H -0.12 0.02 -0.39 -0.55 8.47 7.43 2kvvA17 GLN 26 HA -0.32 0.14 0.48 -0.75 4.36 3.91 2kvvA17 GLN 26 HB2 -0.10 -0.02 0.10 -0.04 2.15 2.09 2kvvA17 GLN 26 HB3 -0.08 -0.04 0.15 -0.04 2.02 2.01 2kvvA17 GLN 26 HG2 -0.21 0.01 -0.08 -0.04 2.40 2.08 2kvvA17 GLN 26 HG3 -0.17 0.05 0.04 -0.04 2.39 2.26 2kvvA17 GLN 26 HE21 0.42 -0.00 -0.05 -0.04 6.97 7.30 2kvvA17 GLN 26 HE22 0.15 0.10 -0.04 -0.04 7.69 7.86 2kvvA17 ILE 27 H -0.18 0.52 -0.05 -0.55 8.25 7.99 2kvvA17 ILE 27 HA -0.26 0.07 0.39 -0.75 4.18 3.63 2kvvA17 ILE 27 HB -0.17 0.04 0.13 -0.04 1.89 1.85 2kvvA17 ILE 27 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 2kvvA17 ILE 27 HG13 -0.05 0.20 -0.03 -0.04 1.21 1.28 2kvvA17 ILE 27 HG23 -0.33 -0.01 -0.13 -0.04 0.93 0.42 2kvvA17 ILE 27 HD13 -0.02 -0.04 -0.15 -0.04 0.88 0.64 2kvvA17 GLU 28 H -0.24 0.61 0.00 -0.55 8.60 8.43 2kvvA17 GLU 28 HA -0.27 0.01 0.38 -0.75 4.29 3.66 2kvvA17 GLU 28 HB2 -0.14 0.01 0.04 -0.04 2.09 1.97 2kvvA17 GLU 28 HB3 -0.14 -0.02 0.11 -0.04 1.99 1.90 2kvvA17 GLU 28 HG2 -0.16 0.04 0.16 -0.04 2.34 2.34 2kvvA17 GLU 28 HG3 -0.17 0.09 -0.17 -0.04 2.34 2.05 2kvvA17 SER 29 H -0.36 0.25 -0.57 -0.55 8.46 7.24 2kvvA17 SER 29 HA -0.23 0.05 0.46 -0.75 4.49 4.02 2kvvA17 SER 29 HB2 -0.29 0.04 0.14 -0.04 3.95 3.80 2kvvA17 SER 29 HB3 -0.62 0.24 0.16 -0.04 3.93 3.67 2kvvA17 TYR 30 H -0.69 0.38 -0.19 -0.55 8.29 7.24 2kvvA17 TYR 30 HA -0.39 0.07 0.56 -0.75 4.56 4.05 2kvvA17 TYR 30 HB2 -1.69 0.12 0.15 -0.04 3.06 1.61 2kvvA17 TYR 30 HB3 -1.52 -0.09 0.06 -0.04 2.98 1.38 2kvvA17 TYR 30 HD2 -0.39 -0.06 -0.02 -0.04 7.15 6.64 2kvvA17 TYR 30 HE2 0.08 -0.03 -0.08 -0.04 6.85 6.78 2kvvA17 ARG 31 H -0.59 0.46 -0.15 -0.55 8.46 7.62 2kvvA17 ARG 31 HA -0.23 -0.02 0.40 -0.75 4.34 3.73 2kvvA17 ARG 31 HB2 -0.25 0.16 0.09 -0.04 1.90 1.85 2kvvA17 ARG 31 HB3 -0.16 -0.02 0.08 -0.04 1.80 1.66 2kvvA17 ARG 31 HG2 -0.57 -0.05 -0.04 -0.04 1.67 0.97 2kvvA17 ARG 31 HG3 -0.64 0.17 -0.11 -0.04 1.67 1.05 2kvvA17 ARG 31 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2kvvA17 ARG 31 HD3 -0.09 -0.07 -0.08 -0.04 3.22 2.93 2kvvA17 GLN 32 H -0.17 0.21 -0.86 -0.55 8.47 7.11 2kvvA17 GLN 32 HA -0.02 0.11 0.60 -0.75 4.36 4.29 2kvvA17 GLN 32 HB2 -0.08 0.18 0.09 -0.04 2.15 2.30 2kvvA17 GLN 32 HB3 -0.04 -0.05 0.17 -0.04 2.02 2.06 2kvvA17 GLN 32 HG2 -0.06 -0.06 -0.02 -0.04 2.40 2.22 2kvvA17 GLN 32 HG3 -0.12 0.22 0.01 -0.04 2.39 2.46 2kvvA17 GLN 32 HE21 -0.13 0.11 -0.20 -0.04 6.97 6.71 2kvvA17 GLN 32 HE22 -0.10 -0.08 -0.09 -0.04 7.69 7.38 2kvvA17 GLY 33 H 0.02 0.19 -0.46 -0.55 8.43 7.64 2kvvA17 GLY 33 HA2 0.07 0.05 0.37 -0.51 4.01 3.99 2kvvA17 GLY 33 HA3 0.05 0.04 0.34 -0.51 4.01 3.92 2kvvA17 ALA 34 H 0.06 0.23 0.22 -0.55 8.40 8.36 2kvvA17 ALA 34 HA 0.14 0.07 0.39 -0.75 4.34 4.19 2kvvA17 ALA 34 HB3 -0.07 -0.02 0.12 -0.04 1.41 1.40 2kvvA17 TRP 35 H 0.42 0.40 -0.06 -0.55 7.97 8.18 2kvvA17 TRP 35 HA 0.24 -0.00 0.49 -0.75 4.62 4.59 2kvvA17 TRP 35 HB2 0.04 0.01 0.04 -0.04 3.23 3.28 2kvvA17 TRP 35 HB3 0.30 -0.02 -0.18 -0.04 3.23 3.29 2kvvA17 TRP 35 HD1 -0.20 -0.00 -0.13 -0.04 7.22 6.85 2kvvA17 TRP 35 HE1 -0.76 -0.06 -0.10 -0.04 10.20 9.25 2kvvA17 TRP 35 HE3 -0.18 -0.15 -0.59 -0.04 7.59 6.63 2kvvA17 TRP 35 HZ2 -0.21 -0.04 -0.07 -0.04 7.44 7.08 2kvvA17 TRP 35 HZ3 -1.31 0.04 -0.08 -0.04 7.13 5.75 2kvvA17 TRP 35 HH2 -0.41 0.03 -0.04 -0.04 7.19 6.73 2kvvA17 ILE 36 H 0.10 0.09 0.18 -0.55 8.25 8.07 2kvvA17 ILE 36 HA 0.08 0.22 0.87 -0.75 4.18 4.60 2kvvA17 ILE 36 HB -0.36 -0.14 0.15 -0.04 1.89 1.50 2kvvA17 ILE 36 HG12 -0.00 0.09 -0.12 -0.04 1.49 1.42 2kvvA17 ILE 36 HG13 -0.07 0.19 -0.19 -0.04 1.21 1.10 2kvvA17 ILE 36 HG23 -0.12 0.05 -0.00 -0.04 0.93 0.82 2kvvA17 ILE 36 HD13 -0.14 -0.01 0.01 -0.04 0.88 0.70 2kvvA17 GLU 37 H -0.20 0.20 0.12 -0.55 8.60 8.18 2kvvA17 GLU 37 HA -1.39 0.10 0.35 -0.75 4.29 2.59 2kvvA17 GLU 37 HB2 -0.24 -0.02 0.08 -0.04 2.09 1.87 2kvvA17 GLU 37 HB3 -0.21 0.03 0.09 -0.04 1.99 1.86 2kvvA17 GLU 37 HG2 -0.08 0.01 0.10 -0.04 2.34 2.33 2kvvA17 GLU 37 HG3 -0.13 0.00 -0.10 -0.04 2.34 2.08 2kvvA17 GLY 38 H -0.32 0.42 0.36 -0.55 8.43 8.35 2kvvA17 GLY 38 HA2 -0.05 -0.02 0.42 -0.51 4.01 3.86 2kvvA17 GLY 38 HA3 -0.09 0.08 0.56 -0.51 4.01 4.05 2kvvA17 VAL 39 H -0.18 0.58 -0.54 -0.55 8.24 7.55 2kvvA17 VAL 39 HA -0.06 0.07 0.43 -0.75 4.13 3.81 2kvvA17 VAL 39 HB -0.33 -0.06 0.13 -0.04 2.12 1.81 2kvvA17 VAL 39 HG13 -0.14 -0.00 -0.07 -0.04 0.97 0.71 2kvvA17 VAL 39 HG23 -0.12 0.04 0.04 -0.04 0.95 0.87 2kvvA17 HIS 40 H -0.19 0.54 0.16 -0.55 8.41 8.37 2kvvA17 HIS 40 HA -0.26 0.12 0.71 -0.75 4.63 4.45 2kvvA17 HIS 40 HB2 -0.14 -0.16 0.18 -0.04 3.26 3.10 2kvvA17 HIS 40 HB3 -0.62 -0.05 0.07 -0.04 3.20 2.56 2kvvA17 HIS 40 HD2 -0.22 0.13 0.01 -0.04 6.97 6.84 2kvvA17 HIS 40 HE1 -0.09 0.02 -0.03 -0.04 7.75 7.61 2kvvA17 PHE 41 H -0.21 0.31 -0.07 -0.55 8.34 7.81 2kvvA17 PHE 41 HA -0.01 0.07 0.47 -0.75 4.62 4.39 2kvvA17 PHE 41 HB2 0.13 0.29 0.14 -0.04 3.15 3.66 2kvvA17 PHE 41 HB3 0.18 -0.01 -0.21 -0.04 3.06 2.99 2kvvA17 PHE 41 HD2 0.13 -0.04 -0.37 -0.04 7.28 6.97 2kvvA17 PHE 41 HE2 0.19 0.09 -0.50 -0.04 7.38 7.12 2kvvA17 PHE 41 HZ 0.14 0.08 -0.15 -0.04 7.32 7.34 2kvvA17 LYS 42 H 0.40 0.53 0.21 -0.55 8.42 9.01 2kvvA17 LYS 42 HA 0.06 -0.01 0.46 -0.75 4.32 4.08 2kvvA17 LYS 42 HB2 0.11 0.05 0.07 -0.04 1.87 2.06 2kvvA17 LYS 42 HB3 0.08 0.09 0.05 -0.04 1.79 1.97 2kvvA17 LYS 42 HG2 0.27 0.06 -0.12 -0.04 1.46 1.63 2kvvA17 LYS 42 HG3 0.44 -0.07 -0.18 -0.04 1.46 1.61 2kvvA17 LYS 42 HD2 0.15 -0.02 -0.15 -0.04 1.69 1.63 2kvvA17 LYS 42 HD3 0.22 -0.08 -0.42 -0.04 1.68 1.37 2kvvA17 LYS 42 HE2 0.02 -0.02 -0.22 -0.04 2.99 2.73 2kvvA17 LYS 42 HE3 0.09 0.08 -0.20 -0.04 2.99 2.91 2kvvA17 ARG 43 H 0.15 0.13 0.10 -0.55 8.46 8.28 2kvvA17 ARG 43 HA 0.20 0.08 0.48 -0.75 4.34 4.34 2kvvA17 ARG 43 HB2 0.11 -0.01 0.05 -0.04 1.90 2.01 2kvvA17 ARG 43 HB3 0.11 0.09 -0.21 -0.04 1.80 1.75 2kvvA17 ARG 43 HG2 0.17 0.05 -0.09 -0.04 1.67 1.77 2kvvA17 ARG 43 HG3 0.23 -0.11 -0.04 -0.04 1.67 1.71 2kvvA17 ARG 43 HD2 0.09 0.10 -0.05 -0.04 3.22 3.32 2kvvA17 ARG 43 HD3 0.13 -0.01 -0.02 -0.04 3.22 3.28 2kvvA17 VAL 44 H 0.21 0.68 0.21 -0.55 8.24 8.79 2kvvA17 VAL 44 HA 0.05 0.11 0.91 -0.75 4.13 4.44 2kvvA17 VAL 44 HB 0.28 0.04 0.25 -0.04 2.12 2.65 2kvvA17 VAL 44 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.77 2kvvA17 VAL 44 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.78 2kvvA17 SER 45 H 0.04 0.14 0.03 -0.55 8.46 8.12 2kvvA17 SER 45 HA 0.06 0.22 0.71 -0.75 4.49 4.73 2kvvA17 SER 45 HB2 0.03 0.07 0.03 -0.04 3.95 4.05 2kvvA17 SER 45 HB3 0.04 0.30 -0.15 -0.04 3.93 4.07 2kvvA17 PRO 46 HA 0.03 0.09 0.34 -0.51 4.44 4.40 2kvvA17 PRO 46 HB2 0.02 -0.03 0.12 -0.04 2.28 2.34 2kvvA17 PRO 46 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 2kvvA17 PRO 46 HG2 0.03 0.06 0.13 -0.04 2.03 2.20 2kvvA17 PRO 46 HG3 0.04 0.05 0.14 -0.04 2.03 2.21 2kvvA17 PRO 46 HD2 0.03 0.09 0.25 -0.04 3.68 4.01 2kvvA17 PRO 46 HD3 0.05 0.20 0.36 -0.04 3.65 4.22 2kvvA17 SER 47 H 0.01 0.02 -0.18 -0.55 8.46 7.77 2kvvA17 SER 47 HA -0.01 0.26 0.75 -0.75 4.49 4.74 2kvvA17 SER 47 HB2 0.00 -0.07 0.03 -0.04 3.95 3.87 2kvvA17 SER 47 HB3 -0.00 0.07 0.13 -0.04 3.93 4.08 2kvvA17 GLY 48 H -0.00 0.51 -0.36 -0.55 8.43 8.03 2kvvA17 GLY 48 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2kvvA17 GLY 48 HA3 -0.02 0.17 0.57 -0.51 4.01 4.21 2kvvA17 GLU 49 H 0.01 -0.04 -0.21 -0.55 8.60 7.81 2kvvA17 GLU 49 HA 0.00 0.25 0.30 -0.75 4.29 4.08 2kvvA17 GLU 49 HB2 0.01 0.07 0.10 -0.04 2.09 2.23 2kvvA17 GLU 49 HB3 0.00 0.07 -0.04 -0.04 1.99 1.99 2kvvA17 GLU 49 HG2 0.01 -0.16 -0.02 -0.04 2.34 2.13 2kvvA17 GLU 49 HG3 0.02 -0.14 -0.12 -0.04 2.34 2.05 2kvvA17 LYS 50 H 0.01 -0.00 -0.53 -0.55 8.42 7.35 2kvvA17 LYS 50 HA 0.03 0.05 0.20 -0.75 4.32 3.85 2kvvA17 LYS 50 HB2 0.01 0.22 -0.10 -0.04 1.87 1.96 2kvvA17 LYS 50 HB3 0.02 -0.03 0.11 -0.04 1.79 1.84 2kvvA17 LYS 50 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 2kvvA17 LYS 50 HG3 0.00 0.09 -0.23 -0.04 1.46 1.27 2kvvA17 LYS 50 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2kvvA17 LYS 50 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 2kvvA17 LYS 50 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2kvvA17 LYS 50 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2kvvA17 THR 51 H 0.02 -0.12 -0.85 -0.55 8.28 6.78 2kvvA17 THR 51 HA 0.03 0.11 0.37 -0.75 4.39 4.14 2kvvA17 THR 51 HB 0.03 -0.02 -0.06 -0.04 4.32 4.22 2kvvA17 THR 51 HG23 0.02 -0.07 0.01 -0.04 1.22 1.14 2kvvA17 LEU 52 H 0.03 0.13 0.12 -0.55 8.37 8.11 2kvvA17 LEU 52 HA 0.05 0.11 0.26 -0.75 4.35 4.02 2kvvA17 LEU 52 HB2 0.03 -0.04 0.09 -0.04 1.64 1.68 2kvvA17 LEU 52 HB3 0.04 0.02 0.04 -0.04 1.64 1.70 2kvvA17 LEU 52 HG 0.03 0.02 0.04 -0.04 1.64 1.70 2kvvA17 LEU 52 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 2kvvA17 LEU 52 HD23 0.03 -0.02 0.09 -0.04 0.89 0.95 2kvvA17 ARG 53 H 0.03 -0.00 -0.34 -0.55 8.46 7.60 2kvvA17 ARG 53 HA 0.04 0.11 0.45 -0.75 4.34 4.19 2kvvA17 ARG 53 HB2 0.03 -0.04 0.15 -0.04 1.90 2.00 2kvvA17 ARG 53 HB3 0.03 0.03 0.06 -0.04 1.80 1.88 2kvvA17 ARG 53 HG2 0.03 -0.09 0.02 -0.04 1.67 1.59 2kvvA17 ARG 53 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 2kvvA17 ARG 53 HD2 0.02 0.02 -0.02 -0.04 3.22 3.21 2kvvA17 ARG 53 HD3 0.03 0.04 -0.12 -0.04 3.22 3.12 2kvvA17 GLY 54 H 0.06 0.50 0.28 -0.55 8.43 8.71 2kvvA17 GLY 54 HA2 0.06 0.03 0.45 -0.51 4.01 4.05 2kvvA17 GLY 54 HA3 0.08 0.03 0.05 -0.51 4.01 3.66 2kvvA17 THR 55 H 0.13 0.41 0.25 -0.55 8.28 8.52 2kvvA17 THR 55 HA 0.05 0.06 0.57 -0.75 4.39 4.32 2kvvA17 THR 55 HB 0.27 0.06 0.15 -0.04 4.32 4.76 2kvvA17 THR 55 HG23 -0.12 -0.02 -0.13 -0.04 1.22 0.91 2kvvA17 THR 56 H -0.02 0.13 0.19 -0.55 8.28 8.03 2kvvA17 THR 56 HA 0.15 0.19 0.78 -0.75 4.39 4.75 2kvvA17 THR 56 HB -0.12 -0.07 0.19 -0.04 4.32 4.28 2kvvA17 THR 56 HG23 -0.16 0.00 -0.22 -0.04 1.22 0.80 2kvvA17 TRP 57 H 0.42 0.35 0.29 -0.55 7.97 8.49 2kvvA17 TRP 57 HA -0.21 0.04 0.77 -0.75 4.62 4.46 2kvvA17 TRP 57 HB2 0.21 0.04 0.09 -0.04 3.23 3.53 2kvvA17 TRP 57 HB3 0.25 0.03 0.01 -0.04 3.23 3.48 2kvvA17 TRP 57 HD1 0.03 0.14 -0.11 -0.04 7.22 7.24 2kvvA17 TRP 57 HE1 0.03 0.02 -0.06 -0.04 10.20 10.15 2kvvA17 TRP 57 HE3 0.22 0.01 -0.21 -0.04 7.59 7.57 2kvvA17 TRP 57 HZ2 0.04 0.02 -0.04 -0.04 7.44 7.42 2kvvA17 TRP 57 HZ3 0.12 0.08 -0.11 -0.04 7.13 7.19 2kvvA17 TRP 57 HH2 0.05 0.03 -0.03 -0.04 7.19 7.21 2kvvA17 TYR 58 H 0.18 0.66 0.40 -0.55 8.29 8.98 2kvvA17 TYR 58 HA 0.10 0.19 1.02 -0.75 4.56 5.12 2kvvA17 TYR 58 HB2 0.07 -0.02 -0.02 -0.04 3.06 3.05 2kvvA17 TYR 58 HB3 -0.05 0.06 0.00 -0.04 2.98 2.95 2kvvA17 TYR 58 HD2 0.09 0.01 -0.22 -0.04 7.15 6.99 2kvvA17 TYR 58 HE2 -0.04 -0.12 -0.04 -0.04 6.85 6.61 2kvvA17 ASN 59 H -0.17 0.70 0.31 -0.55 8.53 8.83 2kvvA17 ASN 59 HA -0.87 0.10 0.83 -0.75 4.76 4.06 2kvvA17 ASN 59 HB2 -0.40 0.04 0.26 -0.04 2.88 2.74 2kvvA17 ASN 59 HB3 -0.63 -0.05 0.09 -0.04 2.79 2.15 2kvvA17 ASN 59 HD21 -0.37 -0.00 -0.01 -0.04 7.03 6.61 2kvvA17 ASN 59 HD22 -0.28 0.03 -0.14 -0.04 7.74 7.30 2kvvA17 TYR 60 H -0.15 0.52 0.39 -0.55 8.29 8.50 2kvvA17 TYR 60 HA -0.12 -0.01 0.31 -0.75 4.56 3.98 2kvvA17 TYR 60 HB2 -0.04 -0.04 0.01 -0.04 3.06 2.95 2kvvA17 TYR 60 HB3 -0.09 0.13 0.19 -0.04 2.98 3.16 2kvvA17 TYR 60 HD2 -0.03 -0.02 -0.12 -0.04 7.15 6.94 2kvvA17 TYR 60 HE2 -0.01 0.03 -0.16 -0.04 6.85 6.67 2kvvA17 PRO 61 HA -0.15 0.10 0.40 -0.51 4.44 4.28 2kvvA17 PRO 61 HB2 -0.09 0.09 -0.03 -0.04 2.28 2.20 2kvvA17 PRO 61 HB3 -0.03 0.08 0.10 -0.04 2.02 2.13 2kvvA17 PRO 61 HG2 -0.20 0.04 0.03 -0.04 2.03 1.86 2kvvA17 PRO 61 HG3 -0.06 0.01 0.10 -0.04 2.03 2.03 2kvvA17 PRO 61 HD2 -0.25 0.05 0.13 -0.04 3.68 3.57 2kvvA17 PRO 61 HD3 0.05 0.11 0.22 -0.04 3.65 3.99 2kvvA17 GLU 62 H -0.29 0.16 -0.37 -0.55 8.60 7.55 2kvvA17 GLU 62 HA -0.28 0.10 0.51 -0.75 4.29 3.87 2kvvA17 GLU 62 HB2 -0.43 0.17 0.26 -0.04 2.09 2.05 2kvvA17 GLU 62 HB3 -0.62 -0.04 0.04 -0.04 1.99 1.32 2kvvA17 GLU 62 HG2 -0.21 -0.14 0.06 -0.04 2.34 2.00 2kvvA17 GLU 62 HG3 -0.13 0.31 0.23 -0.04 2.34 2.71 2kvvA17 ILE 63 H -0.46 0.55 0.05 -0.55 8.25 7.84 2kvvA17 ILE 63 HA -0.60 0.04 0.48 -0.75 4.18 3.35 2kvvA17 ILE 63 HB -0.31 0.09 0.10 -0.04 1.89 1.72 2kvvA17 ILE 63 HG12 -1.38 -0.04 -0.01 -0.04 1.49 0.02 2kvvA17 ILE 63 HG13 -0.59 0.24 0.08 -0.04 1.21 0.90 2kvvA17 ILE 63 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.83 2kvvA17 ILE 63 HD13 -0.07 -0.03 -0.13 -0.04 0.88 0.60 2kvvA17 ASN 64 H -0.43 0.69 -0.11 -0.55 8.53 8.14 2kvvA17 ASN 64 HA -0.23 0.02 0.45 -0.75 4.76 4.24 2kvvA17 ASN 64 HB2 -0.75 0.02 0.06 -0.04 2.88 2.17 2kvvA17 ASN 64 HB3 -0.31 0.08 0.11 -0.04 2.79 2.63 2kvvA17 ASN 64 HD21 -0.13 0.06 -0.22 -0.04 7.03 6.70 2kvvA17 ASN 64 HD22 -0.11 0.00 -0.07 -0.04 7.74 7.52 2kvvA17 LYS 65 H -0.21 0.37 -0.37 -0.55 8.42 7.65 2kvvA17 LYS 65 HA -0.08 0.03 0.45 -0.75 4.32 3.96 2kvvA17 LYS 65 HB2 -0.11 0.06 0.18 -0.04 1.87 1.96 2kvvA17 LYS 65 HB3 -0.16 0.24 0.20 -0.04 1.79 2.04 2kvvA17 LYS 65 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 2kvvA17 LYS 65 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 2kvvA17 LYS 65 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.62 2kvvA17 LYS 65 HD3 -0.00 0.00 0.02 -0.04 1.68 1.65 2kvvA17 LYS 65 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2kvvA17 LYS 65 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2kvvA17 PHE 66 H -0.07 0.33 -0.27 -0.55 8.34 7.78 2kvvA17 PHE 66 HA -0.07 0.06 0.54 -0.75 4.62 4.40 2kvvA17 PHE 66 HB2 -0.16 0.02 0.11 -0.04 3.15 3.08 2kvvA17 PHE 66 HB3 -0.18 0.17 0.23 -0.04 3.06 3.24 2kvvA17 PHE 66 HD2 -0.03 0.03 -0.02 -0.04 7.28 7.22 2kvvA17 PHE 66 HE2 -0.44 0.00 -0.04 -0.04 7.38 6.86 2kvvA17 PHE 66 HZ -0.25 0.01 -0.03 -0.04 7.32 7.00 2kvvA17 ILE 67 H 0.02 0.67 0.04 -0.55 8.25 8.43 2kvvA17 ILE 67 HA -0.23 -0.04 0.38 -0.75 4.18 3.53 2kvvA17 ILE 67 HB -0.03 0.08 0.13 -0.04 1.89 2.03 2kvvA17 ILE 67 HG12 0.10 -0.07 -0.00 -0.04 1.49 1.49 2kvvA17 ILE 67 HG13 0.11 0.23 0.07 -0.04 1.21 1.57 2kvvA17 ILE 67 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 2kvvA17 ILE 67 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 2kvvA17 ARG 68 H -0.08 0.64 -0.27 -0.55 8.46 8.19 2kvvA17 ARG 68 HA -0.00 0.02 0.35 -0.75 4.34 3.95 2kvvA17 ARG 68 HB2 -0.05 0.03 0.09 -0.04 1.90 1.93 2kvvA17 ARG 68 HB3 -0.05 0.13 0.11 -0.04 1.80 1.95 2kvvA17 ARG 68 HG2 0.00 0.01 -0.15 -0.04 1.67 1.49 2kvvA17 ARG 68 HG3 0.04 -0.02 0.04 -0.04 1.67 1.69 2kvvA17 ARG 68 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.09 2kvvA17 ARG 68 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 2kvvA17 ASP 69 H -0.14 0.31 -0.44 -0.55 8.40 7.58 2kvvA17 ASP 69 HA -0.07 0.07 0.53 -0.75 4.63 4.41 2kvvA17 ASP 69 HB2 -0.06 0.04 0.13 -0.04 2.71 2.77 2kvvA17 ASP 69 HB3 -0.18 0.06 0.18 -0.04 2.70 2.73 2kvvA17 SER 70 H -0.37 0.54 0.06 -0.55 8.46 8.15 2kvvA17 SER 70 HA -0.19 0.05 0.47 -0.75 4.49 4.07 2kvvA17 SER 70 HB2 -0.48 -0.05 0.11 -0.04 3.95 3.49 2kvvA17 SER 70 HB3 -0.25 -0.04 -0.01 -0.04 3.93 3.59 2kvvA17 LEU 71 H -0.14 0.49 0.09 -0.55 8.37 8.26 2kvvA17 LEU 71 HA -0.04 0.03 0.46 -0.75 4.35 4.05 2kvvA17 LEU 71 HB2 -0.02 -0.10 0.08 -0.04 1.64 1.56 2kvvA17 LEU 71 HB3 0.02 0.18 0.05 -0.04 1.64 1.85 2kvvA17 LEU 71 HG 0.08 -0.06 -0.21 -0.04 1.64 1.41 2kvvA17 LEU 71 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 2kvvA17 LEU 71 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 2kvvA17 GLU 72 H -0.04 0.26 -0.29 -0.55 8.60 7.99 2kvvA17 GLU 72 HA -0.05 0.23 0.36 -0.75 4.29 4.08 2kvvA17 GLU 72 HB2 -0.04 0.20 0.09 -0.04 2.09 2.31 2kvvA17 GLU 72 HB3 -0.09 -0.12 0.01 -0.04 1.99 1.75 2kvvA17 GLU 72 HG2 -0.05 0.01 0.02 -0.04 2.34 2.28 2kvvA17 GLU 72 HG3 -0.05 0.17 -0.36 -0.04 2.34 2.05 2kvvA17 HIS 73 H 0.06 0.66 -0.30 -0.55 8.41 8.28 2kvvA17 HIS 73 HA -0.15 -0.06 0.35 -0.75 4.63 4.01 2kvvA17 HIS 73 HB2 -0.04 0.03 0.12 -0.04 3.26 3.34 2kvvA17 HIS 73 HB3 0.00 -0.03 0.06 -0.04 3.20 3.18 2kvvA17 HIS 73 HD2 0.09 -0.05 -0.26 -0.04 6.97 6.70 2kvvA17 HIS 73 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 2kvvA17 HIS 74 H -0.54 0.05 0.25 -0.55 8.41 7.63 2kvvA17 HIS 74 HA -0.08 0.07 0.47 -0.75 4.63 4.33 2kvvA17 HIS 74 HB2 -0.11 -0.05 0.10 -0.04 3.26 3.16 2kvvA17 HIS 74 HB3 -0.07 -0.03 0.05 -0.04 3.20 3.11 2kvvA17 HIS 74 HD2 -0.06 0.01 0.01 -0.04 6.97 6.88 2kvvA17 HIS 74 HE1 -0.03 -0.05 0.03 -0.04 7.75 7.66 2kvvA17 HIS 75 H -0.27 0.21 0.20 -0.55 8.41 8.00 2kvvA17 HIS 75 HA 0.13 0.09 0.75 -0.75 4.63 4.85 2kvvA17 HIS 75 HB2 0.12 -0.01 -0.04 -0.04 3.26 3.30 2kvvA17 HIS 75 HB3 0.20 0.11 -0.30 -0.04 3.20 3.17 2kvvA17 HIS 75 HD2 0.07 -0.04 -0.25 -0.04 6.97 6.71 2kvvA17 HIS 75 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.62 2kvvA17 HIS 76 H 0.27 0.23 0.14 -0.55 8.41 8.51 2kvvA17 HIS 76 HA 0.08 0.18 0.85 -0.75 4.63 5.00 2kvvA17 HIS 76 HB2 0.04 0.01 0.02 -0.04 3.26 3.28 2kvvA17 HIS 76 HB3 0.05 -0.10 0.03 -0.04 3.20 3.13 2kvvA17 HIS 76 HD2 -0.00 -0.05 -0.35 -0.04 6.97 6.53 2kvvA17 HIS 76 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 2kvvA17 HIS 77 H 0.25 0.16 0.13 -0.55 8.41 8.41 2kvvA17 HIS 77 HA 0.13 0.17 0.67 -0.75 4.63 4.85 2kvvA17 HIS 77 HB2 0.11 0.07 0.09 -0.04 3.26 3.49 2kvvA17 HIS 77 HB3 0.11 -0.03 0.08 -0.04 3.20 3.32 2kvvA17 HIS 77 HD2 0.07 0.04 0.04 -0.04 6.97 7.08 2kvvA17 HIS 77 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.68 2kvvA17 HIS 78 H 0.26 0.06 -0.08 -0.55 8.41 8.09 2kvvA17 HIS 78 HA -0.02 0.25 0.49 -0.75 4.63 4.59 2kvvA17 HIS 78 HB2 0.03 0.08 -0.19 -0.04 3.26 3.14 2kvvA17 HIS 78 HB3 0.10 -0.02 -0.01 -0.04 3.20 3.22 2kvvA17 HIS 78 HD2 -0.02 0.04 0.03 -0.04 6.97 6.98 2kvvA17 HIS 78 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72