============================================================================= 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 7.901 -11.221 12.727 -99.200 -91.000 TRP 10 1.040 11.056 -22.689 13.009 -99.200 -91.000 TRP6 10 1.020 11.966 -24.156 11.404 -99.200 -91.000 TYR 30 0.840 1.343 -40.288 9.503 -99.200 -91.000 TRP 35 1.040 8.022 -36.482 10.098 -99.200 -91.000 TRP6 35 1.020 5.701 -36.409 9.645 -99.200 -91.000 HIS 40 0.900 6.580 -31.559 4.440 -99.200 -91.000 PHE 41 1.000 12.652 -34.094 9.098 -99.200 -91.000 TRP 57 1.040 14.295 -26.844 16.840 -99.200 -91.000 TRP6 57 1.020 13.003 -26.051 18.648 -99.200 -91.000 TYR 58 0.840 9.624 -33.445 14.259 -99.200 -91.000 TYR 60 0.840 0.284 -26.332 13.234 -99.200 -91.000 PHE 66 1.000 1.155 -37.033 5.795 -99.200 -91.000 HIS 73 0.900 -10.258 -28.803 3.391 -99.200 -91.000 HIS 74 0.900 -19.280 -29.807 4.250 -99.200 -91.000 HIS 75 0.900 -14.102 -29.769 -1.232 -99.200 -91.000 HIS 76 0.900 -20.270 -22.795 3.088 -99.200 -91.000 HIS 77 0.900 -15.396 -22.825 -1.721 -99.200 -91.000 HIS 78 0.900 -16.214 -28.260 -7.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA6 MET 1 HA -0.01 -0.02 0.13 -0.75 4.52 3.87 2kvvA6 MET 1 HB2 -0.01 -0.03 -0.03 -0.04 2.15 2.05 2kvvA6 MET 1 HB3 -0.01 -0.01 0.02 -0.04 2.03 1.99 2kvvA6 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.62 2kvvA6 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 2kvvA6 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 2kvvA6 ALA 2 H -0.01 0.21 0.07 -0.55 8.40 8.12 2kvvA6 ALA 2 HA -0.02 0.02 0.53 -0.75 4.34 4.12 2kvvA6 ALA 2 HB3 -0.02 0.00 0.05 -0.04 1.41 1.41 2kvvA6 GLN 3 H -0.03 0.14 0.15 -0.55 8.47 8.18 2kvvA6 GLN 3 HA -0.03 0.13 0.54 -0.75 4.36 4.25 2kvvA6 GLN 3 HB2 -0.04 -0.03 0.21 -0.04 2.15 2.25 2kvvA6 GLN 3 HB3 -0.04 -0.01 -0.00 -0.04 2.02 1.93 2kvvA6 GLN 3 HG2 -0.02 0.13 0.05 -0.04 2.40 2.51 2kvvA6 GLN 3 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.33 2kvvA6 GLN 3 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 2kvvA6 GLN 3 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 2kvvA6 ILE 4 H -0.04 0.31 0.11 -0.55 8.25 8.07 2kvvA6 ILE 4 HA -0.18 0.09 0.65 -0.75 4.18 3.99 2kvvA6 ILE 4 HB -0.02 -0.00 0.21 -0.04 1.89 2.03 2kvvA6 ILE 4 HG12 -0.03 0.12 -0.00 -0.04 1.49 1.53 2kvvA6 ILE 4 HG13 -0.00 -0.01 0.02 -0.04 1.21 1.18 2kvvA6 ILE 4 HG23 -0.15 -0.01 -0.06 -0.04 0.93 0.67 2kvvA6 ILE 4 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.67 2kvvA6 ILE 5 H -0.22 0.34 0.15 -0.55 8.25 7.97 2kvvA6 ILE 5 HA -0.10 0.14 0.75 -0.75 4.18 4.22 2kvvA6 ILE 5 HB -0.10 -0.01 0.05 -0.04 1.89 1.79 2kvvA6 ILE 5 HG12 -0.04 0.03 -0.17 -0.04 1.49 1.27 2kvvA6 ILE 5 HG13 -0.07 0.04 -0.31 -0.04 1.21 0.82 2kvvA6 ILE 5 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2kvvA6 ILE 5 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.77 2kvvA6 PHE 6 H 0.08 0.23 0.15 -0.55 8.34 8.26 2kvvA6 PHE 6 HA 0.02 0.11 0.92 -0.75 4.62 4.91 2kvvA6 PHE 6 HB2 0.01 0.02 0.10 -0.04 3.15 3.24 2kvvA6 PHE 6 HB3 0.01 0.01 0.00 -0.04 3.06 3.04 2kvvA6 PHE 6 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.22 2kvvA6 PHE 6 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 2kvvA6 PHE 6 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 2kvvA6 ASN 7 H 0.13 0.02 0.14 -0.55 8.53 8.27 2kvvA6 ASN 7 HA 0.06 0.12 0.44 -0.75 4.76 4.63 2kvvA6 ASN 7 HB2 0.03 0.20 -0.11 -0.04 2.88 2.96 2kvvA6 ASN 7 HB3 0.00 -0.05 -0.15 -0.04 2.79 2.55 2kvvA6 ASN 7 HD21 0.02 0.08 0.09 -0.04 7.03 7.18 2kvvA6 ASN 7 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2kvvA6 GLU 8 H 0.04 -0.01 0.14 -0.55 8.60 8.23 2kvvA6 GLU 8 HA -0.20 0.00 0.32 -0.75 4.29 3.66 2kvvA6 GLU 8 HB2 -0.14 0.02 -0.00 -0.04 2.09 1.92 2kvvA6 GLU 8 HB3 0.07 0.05 0.13 -0.04 1.99 2.19 2kvvA6 GLU 8 HG2 0.27 0.01 0.09 -0.04 2.34 2.67 2kvvA6 GLU 8 HG3 0.37 0.06 0.05 -0.04 2.34 2.78 2kvvA6 GLU 9 H -0.24 0.10 0.20 -0.55 8.60 8.12 2kvvA6 GLU 9 HA 0.00 0.22 0.98 -0.75 4.29 4.73 2kvvA6 GLU 9 HB2 0.07 -0.11 0.29 -0.04 2.09 2.30 2kvvA6 GLU 9 HB3 0.02 -0.01 0.11 -0.04 1.99 2.08 2kvvA6 GLU 9 HG2 0.02 0.24 -0.04 -0.04 2.34 2.51 2kvvA6 GLU 9 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2kvvA6 TRP 10 H 0.18 0.25 0.00 -0.55 7.97 7.85 2kvvA6 TRP 10 HA 0.19 0.27 0.84 -0.75 4.62 5.17 2kvvA6 TRP 10 HB2 -0.21 0.01 0.07 -0.04 3.23 3.06 2kvvA6 TRP 10 HB3 -0.06 -0.03 -0.04 -0.04 3.23 3.07 2kvvA6 TRP 10 HD1 -0.10 0.07 -0.07 -0.04 7.22 7.08 2kvvA6 TRP 10 HE1 -0.06 0.01 -0.05 -0.04 10.20 10.06 2kvvA6 TRP 10 HE3 0.19 -0.05 -0.25 -0.04 7.59 7.44 2kvvA6 TRP 10 HZ2 -0.04 0.02 -0.04 -0.04 7.44 7.34 2kvvA6 TRP 10 HZ3 0.08 -0.04 -0.11 -0.04 7.13 7.02 2kvvA6 TRP 10 HH2 -0.01 0.06 -0.07 -0.04 7.19 7.13 2kvvA6 MET 11 H 0.62 0.45 0.31 -0.55 8.47 9.30 2kvvA6 MET 11 HA 0.62 0.10 0.62 -0.75 4.52 5.10 2kvvA6 MET 11 HB2 0.21 -0.11 0.03 -0.04 2.15 2.24 2kvvA6 MET 11 HB3 0.24 0.16 -0.19 -0.04 2.03 2.19 2kvvA6 MET 11 HG2 0.26 0.11 -0.10 -0.04 2.63 2.86 2kvvA6 MET 11 HG3 0.23 -0.04 -0.15 -0.04 2.56 2.56 2kvvA6 MET 11 HE3 -0.02 0.02 -0.14 -0.04 2.10 1.93 2kvvA6 VAL 12 H 0.12 0.14 0.18 -0.55 8.24 8.13 2kvvA6 VAL 12 HA -0.01 0.27 0.73 -0.75 4.13 4.37 2kvvA6 VAL 12 HB -0.10 -0.05 0.21 -0.04 2.12 2.15 2kvvA6 VAL 12 HG13 -0.58 0.06 0.07 -0.04 0.97 0.48 2kvvA6 VAL 12 HG23 -0.01 -0.06 0.02 -0.04 0.95 0.85 2kvvA6 GLU 13 H 0.16 0.24 0.20 -0.55 8.60 8.65 2kvvA6 GLU 13 HA -0.17 0.12 0.28 -0.75 4.29 3.76 2kvvA6 GLU 13 HB2 0.23 0.09 0.14 -0.04 2.09 2.50 2kvvA6 GLU 13 HB3 0.04 -0.02 0.12 -0.04 1.99 2.09 2kvvA6 GLU 13 HG2 -0.05 -0.03 -0.13 -0.04 2.34 2.09 2kvvA6 GLU 13 HG3 -0.21 0.03 0.00 -0.04 2.34 2.12 2kvvA6 LYS 14 H 0.02 0.10 -0.08 -0.55 8.42 7.90 2kvvA6 LYS 14 HA 0.00 0.10 0.39 -0.75 4.32 4.06 2kvvA6 LYS 14 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 2kvvA6 LYS 14 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 2kvvA6 LYS 14 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 2kvvA6 LYS 14 HG3 0.00 0.04 0.01 -0.04 1.46 1.46 2kvvA6 LYS 14 HD2 0.02 -0.00 -0.37 -0.04 1.69 1.30 2kvvA6 LYS 14 HD3 0.01 0.05 -0.05 -0.04 1.68 1.65 2kvvA6 LYS 14 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 2kvvA6 LYS 14 HE3 0.01 -0.07 -0.11 -0.04 2.99 2.78 2kvvA6 ALA 15 H 0.04 0.03 -0.36 -0.55 8.40 7.56 2kvvA6 ALA 15 HA 0.04 0.13 0.50 -0.75 4.34 4.26 2kvvA6 ALA 15 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 2kvvA6 LEU 16 H 0.06 0.55 -0.16 -0.55 8.37 8.27 2kvvA6 LEU 16 HA 0.11 0.05 0.32 -0.75 4.35 4.07 2kvvA6 LEU 16 HB2 0.07 0.08 -0.07 -0.04 1.64 1.67 2kvvA6 LEU 16 HB3 -0.07 0.06 0.07 -0.04 1.64 1.66 2kvvA6 LEU 16 HG -0.11 -0.01 -0.12 -0.04 1.64 1.36 2kvvA6 LEU 16 HD13 0.06 -0.01 -0.28 -0.04 0.93 0.65 2kvvA6 LEU 16 HD23 0.14 0.00 -0.08 -0.04 0.89 0.91 2kvvA6 MET 17 H 0.01 0.55 -0.14 -0.55 8.47 8.34 2kvvA6 MET 17 HA 0.05 -0.06 0.27 -0.75 4.52 4.03 2kvvA6 MET 17 HB2 0.02 0.36 -0.03 -0.04 2.15 2.46 2kvvA6 MET 17 HB3 0.00 -0.10 -0.06 -0.04 2.03 1.83 2kvvA6 MET 17 HG2 0.01 0.08 0.14 -0.04 2.63 2.82 2kvvA6 MET 17 HG3 0.01 0.08 -0.12 -0.04 2.56 2.49 2kvvA6 MET 17 HE3 -0.02 -0.03 -0.21 -0.04 2.10 1.79 2kvvA6 VAL 18 H 0.03 0.19 -0.56 -0.55 8.24 7.35 2kvvA6 VAL 18 HA 0.03 0.12 0.59 -0.75 4.13 4.11 2kvvA6 VAL 18 HB 0.02 0.08 0.17 -0.04 2.12 2.35 2kvvA6 VAL 18 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.86 2kvvA6 VAL 18 HG23 0.02 0.05 0.05 -0.04 0.95 1.03 2kvvA6 ARG 19 H 0.03 0.54 0.05 -0.55 8.46 8.53 2kvvA6 ARG 19 HA -0.02 0.05 0.38 -0.75 4.34 4.00 2kvvA6 ARG 19 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 2kvvA6 ARG 19 HB3 -0.27 -0.03 0.03 -0.04 1.80 1.49 2kvvA6 ARG 19 HG2 -0.03 0.04 0.07 -0.04 1.67 1.71 2kvvA6 ARG 19 HG3 -0.11 -0.07 -0.02 -0.04 1.67 1.44 2kvvA6 ARG 19 HD2 -0.23 -0.01 0.02 -0.04 3.22 2.96 2kvvA6 ARG 19 HD3 -0.08 0.04 0.01 -0.04 3.22 3.15 2kvvA6 THR 20 H 0.10 0.35 -0.35 -0.55 8.28 7.84 2kvvA6 THR 20 HA 0.19 0.16 0.76 -0.75 4.39 4.74 2kvvA6 THR 20 HB 0.12 -0.03 -0.00 -0.04 4.32 4.36 2kvvA6 THR 20 HG23 0.18 0.00 -0.08 -0.04 1.22 1.28 2kvvA6 GLY 21 H 0.07 0.25 -0.25 -0.55 8.43 7.96 2kvvA6 GLY 21 HA2 0.04 0.04 0.37 -0.51 4.01 3.95 2kvvA6 GLY 21 HA3 0.05 0.13 0.78 -0.51 4.01 4.46 2kvvA6 LEU 22 H 0.08 -0.03 -0.24 -0.55 8.37 7.64 2kvvA6 LEU 22 HA 0.06 0.06 0.40 -0.75 4.35 4.12 2kvvA6 LEU 22 HB2 0.11 -0.04 -0.01 -0.04 1.64 1.66 2kvvA6 LEU 22 HB3 0.08 -0.04 -0.01 -0.04 1.64 1.63 2kvvA6 LEU 22 HG 0.18 0.02 -0.03 -0.04 1.64 1.76 2kvvA6 LEU 22 HD13 0.14 0.01 -0.16 -0.04 0.93 0.87 2kvvA6 LEU 22 HD23 0.38 -0.01 -0.10 -0.04 0.89 1.12 2kvvA6 GLY 23 H 0.00 0.10 0.18 -0.55 8.43 8.16 2kvvA6 GLY 23 HA2 -0.00 0.29 0.89 -0.51 4.01 4.67 2kvvA6 GLY 23 HA3 -0.02 0.04 0.36 -0.51 4.01 3.89 2kvvA6 ALA 24 H -0.03 0.26 0.14 -0.55 8.40 8.23 2kvvA6 ALA 24 HA -0.05 0.07 0.34 -0.75 4.34 3.94 2kvvA6 ALA 24 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 2kvvA6 ARG 25 H -0.06 0.11 -0.17 -0.55 8.46 7.79 2kvvA6 ARG 25 HA -0.09 0.10 0.33 -0.75 4.34 3.92 2kvvA6 ARG 25 HB2 -0.07 0.08 0.03 -0.04 1.90 1.90 2kvvA6 ARG 25 HB3 -0.05 0.01 0.08 -0.04 1.80 1.79 2kvvA6 ARG 25 HG2 -0.05 -0.13 -0.02 -0.04 1.67 1.43 2kvvA6 ARG 25 HG3 -0.08 0.08 -0.21 -0.04 1.67 1.41 2kvvA6 ARG 25 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.15 2kvvA6 ARG 25 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.15 2kvvA6 GLN 26 H -0.11 0.18 -0.44 -0.55 8.47 7.56 2kvvA6 GLN 26 HA -0.30 0.16 0.58 -0.75 4.36 4.04 2kvvA6 GLN 26 HB2 -0.10 -0.03 0.08 -0.04 2.15 2.07 2kvvA6 GLN 26 HB3 -0.09 0.03 0.12 -0.04 2.02 2.03 2kvvA6 GLN 26 HG2 -0.38 -0.01 -0.05 -0.04 2.40 1.93 2kvvA6 GLN 26 HG3 -0.24 0.03 0.06 -0.04 2.39 2.20 2kvvA6 GLN 26 HE21 0.46 -0.01 -0.02 -0.04 6.97 7.35 2kvvA6 GLN 26 HE22 0.18 0.07 -0.02 -0.04 7.69 7.87 2kvvA6 ILE 27 H -0.15 0.44 -0.03 -0.55 8.25 7.95 2kvvA6 ILE 27 HA -0.24 0.07 0.47 -0.75 4.18 3.73 2kvvA6 ILE 27 HB -0.11 0.04 0.13 -0.04 1.89 1.91 2kvvA6 ILE 27 HG12 0.11 0.01 -0.09 -0.04 1.49 1.48 2kvvA6 ILE 27 HG13 -0.02 0.18 -0.14 -0.04 1.21 1.19 2kvvA6 ILE 27 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2kvvA6 ILE 27 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 2kvvA6 GLU 28 H -0.19 0.62 -0.01 -0.55 8.60 8.47 2kvvA6 GLU 28 HA -0.23 0.02 0.33 -0.75 4.29 3.66 2kvvA6 GLU 28 HB2 -0.12 0.01 0.03 -0.04 2.09 1.98 2kvvA6 GLU 28 HB3 -0.11 -0.04 0.07 -0.04 1.99 1.87 2kvvA6 GLU 28 HG2 -0.14 0.07 0.09 -0.04 2.34 2.32 2kvvA6 GLU 28 HG3 -0.14 0.09 -0.19 -0.04 2.34 2.06 2kvvA6 SER 29 H -0.33 0.11 -0.82 -0.55 8.46 6.87 2kvvA6 SER 29 HA -0.20 0.08 0.53 -0.75 4.49 4.15 2kvvA6 SER 29 HB2 -0.27 0.08 0.15 -0.04 3.95 3.88 2kvvA6 SER 29 HB3 -0.64 0.24 0.21 -0.04 3.93 3.70 2kvvA6 TYR 30 H -0.71 0.44 0.02 -0.55 8.29 7.49 2kvvA6 TYR 30 HA -0.32 0.05 0.40 -0.75 4.56 3.93 2kvvA6 TYR 30 HB2 -1.47 0.07 0.12 -0.04 3.06 1.74 2kvvA6 TYR 30 HB3 -0.96 -0.08 0.07 -0.04 2.98 1.98 2kvvA6 TYR 30 HD2 -0.07 -0.04 -0.02 -0.04 7.15 6.97 2kvvA6 TYR 30 HE2 0.15 -0.02 -0.04 -0.04 6.85 6.90 2kvvA6 ARG 31 H -0.64 0.50 -0.36 -0.55 8.46 7.40 2kvvA6 ARG 31 HA -0.63 -0.04 0.37 -0.75 4.34 3.29 2kvvA6 ARG 31 HB2 -0.29 0.17 0.01 -0.04 1.90 1.75 2kvvA6 ARG 31 HB3 -0.20 -0.01 0.04 -0.04 1.80 1.59 2kvvA6 ARG 31 HG2 -0.52 -0.05 -0.05 -0.04 1.67 1.01 2kvvA6 ARG 31 HG3 -0.77 0.23 -0.11 -0.04 1.67 0.99 2kvvA6 ARG 31 HD2 -0.05 -0.09 -0.14 -0.04 3.22 2.89 2kvvA6 ARG 31 HD3 -0.17 -0.04 -0.13 -0.04 3.22 2.85 2kvvA6 GLN 32 H -0.20 0.38 -0.72 -0.55 8.47 7.38 2kvvA6 GLN 32 HA -0.05 0.04 0.42 -0.75 4.36 4.01 2kvvA6 GLN 32 HB2 -0.03 -0.06 0.11 -0.04 2.15 2.13 2kvvA6 GLN 32 HB3 -0.08 0.10 0.16 -0.04 2.02 2.17 2kvvA6 GLN 32 HG2 -0.05 0.04 0.13 -0.04 2.40 2.48 2kvvA6 GLN 32 HG3 -0.00 -0.06 -0.21 -0.04 2.39 2.07 2kvvA6 GLN 32 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 2kvvA6 GLN 32 HE22 0.06 -0.05 -0.06 -0.04 7.69 7.60 2kvvA6 GLY 33 H -0.05 0.19 -0.25 -0.55 8.43 7.78 2kvvA6 GLY 33 HA2 0.07 0.09 0.32 -0.51 4.01 3.98 2kvvA6 GLY 33 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 2kvvA6 ALA 34 H -0.01 0.27 0.24 -0.55 8.40 8.36 2kvvA6 ALA 34 HA 0.09 0.09 0.46 -0.75 4.34 4.23 2kvvA6 ALA 34 HB3 -0.27 -0.01 0.13 -0.04 1.41 1.22 2kvvA6 TRP 35 H 0.31 0.16 -0.20 -0.55 7.97 7.69 2kvvA6 TRP 35 HA 0.15 0.01 0.44 -0.75 4.62 4.47 2kvvA6 TRP 35 HB2 -0.01 0.04 0.04 -0.04 3.23 3.27 2kvvA6 TRP 35 HB3 -0.05 -0.00 -0.13 -0.04 3.23 3.00 2kvvA6 TRP 35 HD1 -0.39 0.01 -0.11 -0.04 7.22 6.69 2kvvA6 TRP 35 HE1 -0.22 -0.06 -0.10 -0.04 10.20 9.78 2kvvA6 TRP 35 HE3 -0.20 -0.08 -0.71 -0.04 7.59 6.56 2kvvA6 TRP 35 HZ2 -0.10 -0.05 -0.07 -0.04 7.44 7.18 2kvvA6 TRP 35 HZ3 -0.89 0.05 -0.08 -0.04 7.13 6.17 2kvvA6 TRP 35 HH2 0.02 0.01 -0.05 -0.04 7.19 7.14 2kvvA6 ILE 36 H 0.26 0.17 0.21 -0.55 8.25 8.34 2kvvA6 ILE 36 HA 0.10 0.15 0.65 -0.75 4.18 4.33 2kvvA6 ILE 36 HB -0.60 -0.17 0.20 -0.04 1.89 1.29 2kvvA6 ILE 36 HG12 0.00 0.06 -0.02 -0.04 1.49 1.49 2kvvA6 ILE 36 HG13 0.02 0.22 0.07 -0.04 1.21 1.48 2kvvA6 ILE 36 HG23 -0.13 0.04 -0.01 -0.04 0.93 0.79 2kvvA6 ILE 36 HD13 -0.17 -0.01 0.04 -0.04 0.88 0.70 2kvvA6 GLU 37 H -0.01 0.20 0.19 -0.55 8.60 8.43 2kvvA6 GLU 37 HA -0.99 0.18 0.43 -0.75 4.29 3.16 2kvvA6 GLU 37 HB2 -0.28 -0.02 0.11 -0.04 2.09 1.86 2kvvA6 GLU 37 HB3 -0.16 0.06 0.14 -0.04 1.99 1.99 2kvvA6 GLU 37 HG2 -0.05 0.00 0.12 -0.04 2.34 2.37 2kvvA6 GLU 37 HG3 -0.11 -0.01 -0.11 -0.04 2.34 2.06 2kvvA6 GLY 38 H -0.40 0.49 0.36 -0.55 8.43 8.33 2kvvA6 GLY 38 HA2 -0.07 -0.05 0.35 -0.51 4.01 3.73 2kvvA6 GLY 38 HA3 -0.09 0.09 0.42 -0.51 4.01 3.93 2kvvA6 VAL 39 H -0.13 0.60 -0.61 -0.55 8.24 7.55 2kvvA6 VAL 39 HA -0.03 0.10 0.52 -0.75 4.13 3.97 2kvvA6 VAL 39 HB -0.33 -0.05 0.11 -0.04 2.12 1.81 2kvvA6 VAL 39 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.83 2kvvA6 VAL 39 HG23 -0.10 0.05 0.02 -0.04 0.95 0.89 2kvvA6 HIS 40 H -0.10 0.50 0.11 -0.55 8.41 8.38 2kvvA6 HIS 40 HA -0.09 0.06 0.57 -0.75 4.63 4.42 2kvvA6 HIS 40 HB2 0.03 0.03 0.11 -0.04 3.26 3.40 2kvvA6 HIS 40 HB3 -0.29 -0.06 0.02 -0.04 3.20 2.83 2kvvA6 HIS 40 HD2 -0.04 0.10 0.15 -0.04 6.97 7.12 2kvvA6 HIS 40 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2kvvA6 PHE 41 H 0.03 0.27 -0.19 -0.55 8.34 7.89 2kvvA6 PHE 41 HA 0.12 0.09 0.37 -0.75 4.62 4.45 2kvvA6 PHE 41 HB2 -0.15 0.18 0.02 -0.04 3.15 3.16 2kvvA6 PHE 41 HB3 -0.05 0.02 -0.12 -0.04 3.06 2.87 2kvvA6 PHE 41 HD2 -0.05 -0.01 -0.35 -0.04 7.28 6.82 2kvvA6 PHE 41 HE2 0.14 0.08 -0.47 -0.04 7.38 7.09 2kvvA6 PHE 41 HZ 0.16 0.08 -0.13 -0.04 7.32 7.39 2kvvA6 LYS 42 H 0.30 0.34 0.17 -0.55 8.42 8.68 2kvvA6 LYS 42 HA -0.19 0.02 1.03 -0.75 4.32 4.42 2kvvA6 LYS 42 HB2 0.00 0.04 0.14 -0.04 1.87 2.02 2kvvA6 LYS 42 HB3 0.07 0.09 -0.04 -0.04 1.79 1.87 2kvvA6 LYS 42 HG2 0.44 -0.04 -0.02 -0.04 1.46 1.80 2kvvA6 LYS 42 HG3 0.05 0.01 -0.25 -0.04 1.46 1.24 2kvvA6 LYS 42 HD2 -0.18 -0.04 -0.05 -0.04 1.69 1.37 2kvvA6 LYS 42 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.67 2kvvA6 LYS 42 HE2 0.13 0.03 0.02 -0.04 2.99 3.13 2kvvA6 LYS 42 HE3 0.51 0.00 -0.03 -0.04 2.99 3.43 2kvvA6 ARG 43 H -0.05 0.09 0.18 -0.55 8.46 8.14 2kvvA6 ARG 43 HA 0.05 0.12 0.69 -0.75 4.34 4.45 2kvvA6 ARG 43 HB2 0.02 0.08 0.03 -0.04 1.90 1.98 2kvvA6 ARG 43 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 2kvvA6 ARG 43 HG2 -0.03 -0.08 0.17 -0.04 1.67 1.69 2kvvA6 ARG 43 HG3 -0.01 0.02 0.00 -0.04 1.67 1.64 2kvvA6 ARG 43 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 2kvvA6 ARG 43 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.19 2kvvA6 VAL 44 H 0.07 0.59 0.41 -0.55 8.24 8.77 2kvvA6 VAL 44 HA -0.01 0.13 0.89 -0.75 4.13 4.39 2kvvA6 VAL 44 HB 0.28 0.02 -0.04 -0.04 2.12 2.34 2kvvA6 VAL 44 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 2kvvA6 VAL 44 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 2kvvA6 SER 45 H -0.01 0.09 0.10 -0.55 8.46 8.11 2kvvA6 SER 45 HA 0.01 0.07 0.33 -0.75 4.49 4.15 2kvvA6 SER 45 HB2 0.00 -0.03 0.02 -0.04 3.95 3.91 2kvvA6 SER 45 HB3 0.00 0.10 0.02 -0.04 3.93 4.02 2kvvA6 PRO 46 HA 0.03 -0.16 0.19 -0.51 4.44 3.98 2kvvA6 PRO 46 HB2 0.01 0.37 0.07 -0.04 2.28 2.69 2kvvA6 PRO 46 HB3 0.01 -0.17 0.08 -0.04 2.02 1.91 2kvvA6 PRO 46 HG2 0.01 0.12 0.05 -0.04 2.03 2.17 2kvvA6 PRO 46 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 2kvvA6 PRO 46 HD2 0.01 0.13 0.16 -0.04 3.68 3.94 2kvvA6 PRO 46 HD3 0.01 0.11 0.19 -0.04 3.65 3.93 2kvvA6 SER 47 H 0.03 0.09 0.03 -0.55 8.46 8.06 2kvvA6 SER 47 HA 0.05 0.12 0.46 -0.75 4.49 4.37 2kvvA6 SER 47 HB2 0.02 -0.08 0.09 -0.04 3.95 3.93 2kvvA6 SER 47 HB3 0.04 0.01 0.03 -0.04 3.93 3.96 2kvvA6 GLY 48 H 0.01 -0.05 -0.15 -0.55 8.43 7.70 2kvvA6 GLY 48 HA2 0.01 0.22 0.74 -0.51 4.01 4.47 2kvvA6 GLY 48 HA3 0.01 -0.06 0.27 -0.51 4.01 3.71 2kvvA6 GLU 49 H 0.01 0.13 0.11 -0.55 8.60 8.30 2kvvA6 GLU 49 HA 0.01 0.17 0.35 -0.75 4.29 4.07 2kvvA6 GLU 49 HB2 0.00 0.05 0.06 -0.04 2.09 2.17 2kvvA6 GLU 49 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 2kvvA6 GLU 49 HG2 0.01 -0.08 0.09 -0.04 2.34 2.31 2kvvA6 GLU 49 HG3 0.00 0.05 -0.13 -0.04 2.34 2.22 2kvvA6 LYS 50 H 0.01 -0.05 -0.29 -0.55 8.42 7.53 2kvvA6 LYS 50 HA 0.01 0.30 0.77 -0.75 4.32 4.64 2kvvA6 LYS 50 HB2 0.00 0.03 0.12 -0.04 1.87 1.99 2kvvA6 LYS 50 HB3 0.00 0.06 -0.19 -0.04 1.79 1.63 2kvvA6 LYS 50 HG2 0.00 -0.12 -0.04 -0.04 1.46 1.26 2kvvA6 LYS 50 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 2kvvA6 LYS 50 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2kvvA6 LYS 50 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2kvvA6 LYS 50 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2kvvA6 LYS 50 HE3 0.00 0.04 -0.01 -0.04 2.99 2.99 2kvvA6 THR 51 H 0.01 0.20 -0.23 -0.55 8.28 7.71 2kvvA6 THR 51 HA 0.01 0.07 0.55 -0.75 4.39 4.26 2kvvA6 THR 51 HB 0.01 0.01 0.05 -0.04 4.32 4.35 2kvvA6 THR 51 HG23 0.00 -0.00 0.05 -0.04 1.22 1.22 2kvvA6 LEU 52 H 0.01 0.08 0.18 -0.55 8.37 8.09 2kvvA6 LEU 52 HA 0.01 0.18 0.31 -0.75 4.35 4.09 2kvvA6 LEU 52 HB2 0.01 -0.11 0.21 -0.04 1.64 1.71 2kvvA6 LEU 52 HB3 0.01 0.06 0.03 -0.04 1.64 1.70 2kvvA6 LEU 52 HG 0.01 0.02 0.06 -0.04 1.64 1.68 2kvvA6 LEU 52 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 2kvvA6 LEU 52 HD23 0.00 -0.02 0.12 -0.04 0.89 0.96 2kvvA6 ARG 53 H 0.01 0.05 0.05 -0.55 8.46 8.02 2kvvA6 ARG 53 HA 0.02 0.20 0.52 -0.75 4.34 4.33 2kvvA6 ARG 53 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 2kvvA6 ARG 53 HB3 0.03 0.02 0.09 -0.04 1.80 1.90 2kvvA6 ARG 53 HG2 0.02 0.07 -0.05 -0.04 1.67 1.67 2kvvA6 ARG 53 HG3 0.01 -0.09 -0.01 -0.04 1.67 1.54 2kvvA6 ARG 53 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 2kvvA6 ARG 53 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2kvvA6 GLY 54 H 0.01 0.02 -0.79 -0.55 8.43 7.12 2kvvA6 GLY 54 HA2 0.02 -0.05 0.24 -0.51 4.01 3.71 2kvvA6 GLY 54 HA3 0.02 0.17 0.39 -0.51 4.01 4.08 2kvvA6 THR 55 H 0.04 0.63 0.19 -0.55 8.28 8.59 2kvvA6 THR 55 HA -0.04 0.07 0.81 -0.75 4.39 4.46 2kvvA6 THR 55 HB 0.14 0.14 -0.13 -0.04 4.32 4.43 2kvvA6 THR 55 HG23 -0.10 -0.02 -0.13 -0.04 1.22 0.93 2kvvA6 THR 56 H -0.16 0.13 0.10 -0.55 8.28 7.80 2kvvA6 THR 56 HA 0.07 0.27 1.03 -0.75 4.39 5.00 2kvvA6 THR 56 HB -0.10 -0.09 0.08 -0.04 4.32 4.17 2kvvA6 THR 56 HG23 -0.06 0.01 -0.22 -0.04 1.22 0.90 2kvvA6 TRP 57 H 0.30 0.38 0.17 -0.55 7.97 8.28 2kvvA6 TRP 57 HA 0.09 0.14 0.88 -0.75 4.62 4.97 2kvvA6 TRP 57 HB2 0.20 0.04 0.03 -0.04 3.23 3.46 2kvvA6 TRP 57 HB3 0.45 -0.04 -0.04 -0.04 3.23 3.57 2kvvA6 TRP 57 HD1 -0.08 0.06 -0.22 -0.04 7.22 6.94 2kvvA6 TRP 57 HE1 -0.06 0.05 -0.15 -0.04 10.20 10.00 2kvvA6 TRP 57 HE3 0.24 -0.07 -0.38 -0.04 7.59 7.35 2kvvA6 TRP 57 HZ2 -0.00 0.03 -0.07 -0.04 7.44 7.36 2kvvA6 TRP 57 HZ3 0.12 0.03 -0.10 -0.04 7.13 7.13 2kvvA6 TRP 57 HH2 0.04 0.02 -0.04 -0.04 7.19 7.17 2kvvA6 TYR 58 H 0.46 0.63 0.32 -0.55 8.29 9.15 2kvvA6 TYR 58 HA 0.22 0.17 0.91 -0.75 4.56 5.10 2kvvA6 TYR 58 HB2 0.12 0.03 0.06 -0.04 3.06 3.23 2kvvA6 TYR 58 HB3 -0.04 0.05 -0.03 -0.04 2.98 2.92 2kvvA6 TYR 58 HD2 -0.14 0.07 -0.08 -0.04 7.15 6.97 2kvvA6 TYR 58 HE2 0.04 -0.07 -0.05 -0.04 6.85 6.73 2kvvA6 ASN 59 H 0.09 0.68 0.31 -0.55 8.53 9.06 2kvvA6 ASN 59 HA -0.28 0.23 0.82 -0.75 4.76 4.78 2kvvA6 ASN 59 HB2 -0.12 0.07 0.26 -0.04 2.88 3.05 2kvvA6 ASN 59 HB3 -0.29 -0.11 0.08 -0.04 2.79 2.44 2kvvA6 ASN 59 HD21 -0.97 -0.08 -0.04 -0.04 7.03 5.90 2kvvA6 ASN 59 HD22 -1.39 0.01 -0.10 -0.04 7.74 6.23 2kvvA6 TYR 60 H 0.04 0.67 0.32 -0.55 8.29 8.78 2kvvA6 TYR 60 HA -0.06 -0.00 0.35 -0.75 4.56 4.10 2kvvA6 TYR 60 HB2 -0.00 0.00 0.08 -0.04 3.06 3.10 2kvvA6 TYR 60 HB3 -0.06 0.04 0.22 -0.04 2.98 3.13 2kvvA6 TYR 60 HD2 -0.03 -0.02 -0.06 -0.04 7.15 7.00 2kvvA6 TYR 60 HE2 -0.01 0.08 -0.13 -0.04 6.85 6.76 2kvvA6 PRO 61 HA -0.31 0.10 0.39 -0.51 4.44 4.11 2kvvA6 PRO 61 HB2 -0.11 0.07 -0.05 -0.04 2.28 2.16 2kvvA6 PRO 61 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 2kvvA6 PRO 61 HG2 -0.17 0.04 0.00 -0.04 2.03 1.86 2kvvA6 PRO 61 HG3 -0.10 0.06 0.04 -0.04 2.03 1.98 2kvvA6 PRO 61 HD2 -0.11 0.05 0.09 -0.04 3.68 3.67 2kvvA6 PRO 61 HD3 0.11 0.18 0.20 -0.04 3.65 4.10 2kvvA6 GLU 62 H -0.20 0.18 -0.45 -0.55 8.60 7.59 2kvvA6 GLU 62 HA -0.19 0.11 0.53 -0.75 4.29 3.99 2kvvA6 GLU 62 HB2 -0.15 0.13 0.22 -0.04 2.09 2.25 2kvvA6 GLU 62 HB3 -0.08 -0.06 -0.01 -0.04 1.99 1.81 2kvvA6 GLU 62 HG2 -0.10 -0.13 -0.02 -0.04 2.34 2.05 2kvvA6 GLU 62 HG3 0.02 0.46 0.05 -0.04 2.34 2.82 2kvvA6 ILE 63 H -0.30 0.60 0.09 -0.55 8.25 8.09 2kvvA6 ILE 63 HA -0.45 0.08 0.66 -0.75 4.18 3.71 2kvvA6 ILE 63 HB -0.21 0.08 0.10 -0.04 1.89 1.82 2kvvA6 ILE 63 HG12 -0.99 -0.03 0.00 -0.04 1.49 0.42 2kvvA6 ILE 63 HG13 -0.36 0.22 0.07 -0.04 1.21 1.11 2kvvA6 ILE 63 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.73 2kvvA6 ILE 63 HD13 -0.28 -0.03 -0.10 -0.04 0.88 0.43 2kvvA6 ASN 64 H -0.37 0.70 -0.04 -0.55 8.53 8.27 2kvvA6 ASN 64 HA -0.18 0.01 0.48 -0.75 4.76 4.32 2kvvA6 ASN 64 HB2 -0.75 0.04 0.07 -0.04 2.88 2.20 2kvvA6 ASN 64 HB3 -0.41 0.07 0.12 -0.04 2.79 2.52 2kvvA6 ASN 64 HD21 -0.17 0.02 0.02 -0.04 7.03 6.86 2kvvA6 ASN 64 HD22 -0.08 0.01 -0.01 -0.04 7.74 7.61 2kvvA6 LYS 65 H -0.21 0.34 -0.39 -0.55 8.42 7.61 2kvvA6 LYS 65 HA -0.08 0.02 0.42 -0.75 4.32 3.91 2kvvA6 LYS 65 HB2 -0.11 0.09 0.21 -0.04 1.87 2.02 2kvvA6 LYS 65 HB3 -0.17 0.29 0.17 -0.04 1.79 2.03 2kvvA6 LYS 65 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.31 2kvvA6 LYS 65 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.43 2kvvA6 LYS 65 HD2 0.10 0.02 0.01 -0.04 1.69 1.78 2kvvA6 LYS 65 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.67 2kvvA6 LYS 65 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2kvvA6 LYS 65 HE3 -0.04 0.04 0.02 -0.04 2.99 2.98 2kvvA6 PHE 66 H -0.05 0.23 -0.50 -0.55 8.34 7.46 2kvvA6 PHE 66 HA -0.06 0.09 0.63 -0.75 4.62 4.53 2kvvA6 PHE 66 HB2 -0.12 0.02 0.13 -0.04 3.15 3.13 2kvvA6 PHE 66 HB3 -0.14 0.14 0.23 -0.04 3.06 3.25 2kvvA6 PHE 66 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 2kvvA6 PHE 66 HE2 -0.69 -0.01 -0.02 -0.04 7.38 6.63 2kvvA6 PHE 66 HZ -0.49 -0.01 -0.01 -0.04 7.32 6.77 2kvvA6 ILE 67 H 0.04 0.64 0.11 -0.55 8.25 8.48 2kvvA6 ILE 67 HA -0.21 0.01 0.33 -0.75 4.18 3.55 2kvvA6 ILE 67 HB -0.02 0.05 0.09 -0.04 1.89 1.98 2kvvA6 ILE 67 HG12 0.25 -0.06 -0.00 -0.04 1.49 1.64 2kvvA6 ILE 67 HG13 0.19 0.31 0.10 -0.04 1.21 1.78 2kvvA6 ILE 67 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.90 2kvvA6 ILE 67 HD13 0.13 -0.02 -0.10 -0.04 0.88 0.84 2kvvA6 ARG 68 H -0.09 0.58 -0.38 -0.55 8.46 8.01 2kvvA6 ARG 68 HA -0.02 -0.01 0.34 -0.75 4.34 3.89 2kvvA6 ARG 68 HB2 0.00 -0.07 0.06 -0.04 1.90 1.85 2kvvA6 ARG 68 HB3 -0.06 0.18 0.09 -0.04 1.80 1.97 2kvvA6 ARG 68 HG2 -0.06 0.26 -0.02 -0.04 1.67 1.81 2kvvA6 ARG 68 HG3 0.00 -0.05 -0.24 -0.04 1.67 1.34 2kvvA6 ARG 68 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 2kvvA6 ARG 68 HD3 -0.04 -0.02 0.08 -0.04 3.22 3.20 2kvvA6 ASP 69 H -0.14 0.38 -0.38 -0.55 8.40 7.71 2kvvA6 ASP 69 HA -0.07 0.04 0.49 -0.75 4.63 4.35 2kvvA6 ASP 69 HB2 -0.13 0.03 0.12 -0.04 2.71 2.69 2kvvA6 ASP 69 HB3 -0.26 0.08 0.08 -0.04 2.70 2.56 2kvvA6 SER 70 H -0.15 0.30 -0.19 -0.55 8.46 7.86 2kvvA6 SER 70 HA -0.06 0.07 0.53 -0.75 4.49 4.27 2kvvA6 SER 70 HB2 -0.05 0.12 0.13 -0.04 3.95 4.11 2kvvA6 SER 70 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 2kvvA6 LEU 71 H -0.02 0.34 -0.19 -0.55 8.37 7.95 2kvvA6 LEU 71 HA 0.02 0.07 0.59 -0.75 4.35 4.27 2kvvA6 LEU 71 HB2 0.05 0.14 0.18 -0.04 1.64 1.97 2kvvA6 LEU 71 HB3 0.07 -0.08 -0.00 -0.04 1.64 1.58 2kvvA6 LEU 71 HG 0.02 -0.04 0.01 -0.04 1.64 1.59 2kvvA6 LEU 71 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 2kvvA6 LEU 71 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 2kvvA6 GLU 72 H -0.01 0.28 -0.32 -0.55 8.60 8.00 2kvvA6 GLU 72 HA -0.10 0.02 0.27 -0.75 4.29 3.73 2kvvA6 GLU 72 HB2 -0.01 0.14 -0.18 -0.04 2.09 2.00 2kvvA6 GLU 72 HB3 -0.03 -0.09 0.13 -0.04 1.99 1.96 2kvvA6 GLU 72 HG2 -0.04 -0.02 0.05 -0.04 2.34 2.29 2kvvA6 GLU 72 HG3 -0.03 0.08 -0.26 -0.04 2.34 2.09 2kvvA6 HIS 73 H 0.04 0.07 -0.25 -0.55 8.41 7.72 2kvvA6 HIS 73 HA 0.01 0.00 0.16 -0.75 4.63 4.05 2kvvA6 HIS 73 HB2 -0.05 0.03 -0.03 -0.04 3.26 3.17 2kvvA6 HIS 73 HB3 -0.04 -0.01 0.04 -0.04 3.20 3.15 2kvvA6 HIS 73 HD2 -0.07 0.10 0.04 -0.04 6.97 7.00 2kvvA6 HIS 73 HE1 -0.25 -0.02 -0.04 -0.04 7.75 7.40 2kvvA6 HIS 74 H 0.16 0.06 0.14 -0.55 8.41 8.22 2kvvA6 HIS 74 HA 0.02 0.06 0.40 -0.75 4.63 4.36 2kvvA6 HIS 74 HB2 0.02 0.04 0.12 -0.04 3.26 3.41 2kvvA6 HIS 74 HB3 0.04 -0.06 0.11 -0.04 3.20 3.24 2kvvA6 HIS 74 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 2kvvA6 HIS 74 HE1 0.00 -0.03 -0.09 -0.04 7.75 7.60 2kvvA6 HIS 75 H -0.10 0.13 0.17 -0.55 8.41 8.07 2kvvA6 HIS 75 HA -0.23 0.04 0.62 -0.75 4.63 4.31 2kvvA6 HIS 75 HB2 -0.28 -0.06 0.17 -0.04 3.26 3.04 2kvvA6 HIS 75 HB3 -0.26 0.29 0.05 -0.04 3.20 3.24 2kvvA6 HIS 75 HD2 -0.22 0.05 0.06 -0.04 6.97 6.82 2kvvA6 HIS 75 HE1 -0.15 -0.03 0.02 -0.04 7.75 7.54 2kvvA6 HIS 76 H -0.08 0.24 0.24 -0.55 8.41 8.27 2kvvA6 HIS 76 HA -0.04 0.10 0.61 -0.75 4.63 4.54 2kvvA6 HIS 76 HB2 0.04 0.04 0.11 -0.04 3.26 3.41 2kvvA6 HIS 76 HB3 0.04 -0.03 0.08 -0.04 3.20 3.25 2kvvA6 HIS 76 HD2 0.13 -0.02 -0.18 -0.04 6.97 6.86 2kvvA6 HIS 76 HE1 0.06 -0.01 0.01 -0.04 7.75 7.76 2kvvA6 HIS 77 H -0.24 0.09 -0.02 -0.55 8.41 7.70 2kvvA6 HIS 77 HA 0.03 0.19 0.58 -0.75 4.63 4.68 2kvvA6 HIS 77 HB2 0.09 -0.02 0.07 -0.04 3.26 3.37 2kvvA6 HIS 77 HB3 0.13 0.04 -0.07 -0.04 3.20 3.26 2kvvA6 HIS 77 HD2 0.11 0.22 -0.27 -0.04 6.97 6.99 2kvvA6 HIS 77 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2kvvA6 HIS 78 H 0.26 0.13 0.01 -0.55 8.41 8.27 2kvvA6 HIS 78 HA 0.01 0.12 0.14 -0.75 4.63 4.14 2kvvA6 HIS 78 HB2 0.03 0.02 0.07 -0.04 3.26 3.34 2kvvA6 HIS 78 HB3 0.08 -0.00 0.07 -0.04 3.20 3.31 2kvvA6 HIS 78 HD2 -0.03 0.00 0.01 -0.04 6.97 6.91 2kvvA6 HIS 78 HE1 0.01 0.00 0.01 -0.04 7.75 7.72