============================================================================= 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 2.565 -15.797 4.243 -99.200 -91.000 TRP 10 1.040 10.789 -23.409 12.956 -99.200 -91.000 TRP6 10 1.020 11.169 -25.014 11.269 -99.200 -91.000 TYR 30 0.840 0.506 -39.661 9.793 -99.200 -91.000 TRP 35 1.040 6.621 -35.716 10.248 -99.200 -91.000 TRP6 35 1.020 4.356 -35.504 9.608 -99.200 -91.000 HIS 40 0.900 5.982 -31.470 5.418 -99.200 -91.000 PHE 41 1.000 12.210 -34.465 9.238 -99.200 -91.000 TRP 57 1.040 14.026 -28.076 17.728 -99.200 -91.000 TRP6 57 1.020 12.818 -26.955 19.416 -99.200 -91.000 TYR 58 0.840 9.258 -33.598 14.060 -99.200 -91.000 TYR 60 0.840 0.072 -26.508 14.653 -99.200 -91.000 PHE 66 1.000 -0.080 -36.511 6.596 -99.200 -91.000 HIS 73 0.900 -11.588 -31.305 4.255 -99.200 -91.000 HIS 74 0.900 -13.540 -26.370 -0.163 -99.200 -91.000 HIS 75 0.900 -9.859 -32.330 -3.682 -99.200 -91.000 HIS 76 0.900 -6.946 -23.051 0.024 -99.200 -91.000 HIS 77 0.900 -9.803 -25.032 -6.758 -99.200 -91.000 HIS 78 0.900 -11.038 -20.152 -5.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA3 MET 1 HA -0.01 -0.02 0.18 -0.75 4.52 3.92 2kvvA3 MET 1 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.09 2kvvA3 MET 1 HB3 -0.01 0.00 -0.05 -0.04 2.03 1.93 2kvvA3 MET 1 HG2 -0.01 0.00 0.03 -0.04 2.63 2.61 2kvvA3 MET 1 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 2kvvA3 MET 1 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 2kvvA3 ALA 2 H -0.01 0.19 0.03 -0.55 8.40 8.06 2kvvA3 ALA 2 HA -0.02 0.14 0.83 -0.75 4.34 4.54 2kvvA3 ALA 2 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.44 2kvvA3 GLN 3 H -0.03 0.30 0.11 -0.55 8.47 8.30 2kvvA3 GLN 3 HA -0.03 0.16 0.85 -0.75 4.36 4.59 2kvvA3 GLN 3 HB2 -0.01 0.06 -0.20 -0.04 2.15 1.96 2kvvA3 GLN 3 HB3 -0.02 0.01 -0.08 -0.04 2.02 1.89 2kvvA3 GLN 3 HG2 -0.03 0.03 -0.42 -0.04 2.40 1.93 2kvvA3 GLN 3 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.30 2kvvA3 GLN 3 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 2kvvA3 GLN 3 HE22 0.02 0.00 -0.05 -0.04 7.69 7.62 2kvvA3 ILE 4 H -0.07 0.16 0.06 -0.55 8.25 7.85 2kvvA3 ILE 4 HA -0.18 0.10 0.49 -0.75 4.18 3.84 2kvvA3 ILE 4 HB -0.14 -0.01 0.19 -0.04 1.89 1.89 2kvvA3 ILE 4 HG12 -0.06 -0.02 0.06 -0.04 1.49 1.42 2kvvA3 ILE 4 HG13 -0.06 0.01 0.03 -0.04 1.21 1.15 2kvvA3 ILE 4 HG23 -0.48 0.00 -0.08 -0.04 0.93 0.33 2kvvA3 ILE 4 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.71 2kvvA3 ILE 5 H -0.16 0.41 0.30 -0.55 8.25 8.25 2kvvA3 ILE 5 HA -0.11 0.07 0.78 -0.75 4.18 4.17 2kvvA3 ILE 5 HB -0.05 0.04 0.10 -0.04 1.89 1.94 2kvvA3 ILE 5 HG12 -0.04 0.13 -0.20 -0.04 1.49 1.33 2kvvA3 ILE 5 HG13 -0.00 0.00 -0.04 -0.04 1.21 1.13 2kvvA3 ILE 5 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.68 2kvvA3 ILE 5 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 2kvvA3 PHE 6 H 0.10 0.11 0.09 -0.55 8.34 8.09 2kvvA3 PHE 6 HA 0.01 0.17 0.67 -0.75 4.62 4.71 2kvvA3 PHE 6 HB2 -0.00 -0.07 0.20 -0.04 3.15 3.23 2kvvA3 PHE 6 HB3 -0.00 0.02 0.04 -0.04 3.06 3.08 2kvvA3 PHE 6 HD2 0.01 -0.01 0.03 -0.04 7.28 7.26 2kvvA3 PHE 6 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 2kvvA3 PHE 6 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 2kvvA3 ASN 7 H 0.20 0.17 0.12 -0.55 8.53 8.48 2kvvA3 ASN 7 HA 0.06 0.07 0.28 -0.75 4.76 4.42 2kvvA3 ASN 7 HB2 0.04 -0.05 0.03 -0.04 2.88 2.86 2kvvA3 ASN 7 HB3 0.07 0.27 0.12 -0.04 2.79 3.21 2kvvA3 ASN 7 HD21 0.12 0.10 -0.47 -0.04 7.03 6.74 2kvvA3 ASN 7 HD22 0.04 0.01 -0.09 -0.04 7.74 7.67 2kvvA3 GLU 8 H 0.03 0.24 0.01 -0.55 8.60 8.34 2kvvA3 GLU 8 HA -0.18 0.11 0.75 -0.75 4.29 4.21 2kvvA3 GLU 8 HB2 -0.16 0.01 0.02 -0.04 2.09 1.93 2kvvA3 GLU 8 HB3 0.02 0.08 -0.07 -0.04 1.99 1.98 2kvvA3 GLU 8 HG2 0.11 -0.05 -0.01 -0.04 2.34 2.36 2kvvA3 GLU 8 HG3 0.22 -0.00 0.16 -0.04 2.34 2.68 2kvvA3 GLU 9 H -0.16 0.15 0.02 -0.55 8.60 8.07 2kvvA3 GLU 9 HA 0.03 0.22 0.86 -0.75 4.29 4.65 2kvvA3 GLU 9 HB2 0.04 -0.09 0.24 -0.04 2.09 2.23 2kvvA3 GLU 9 HB3 -0.00 0.07 0.06 -0.04 1.99 2.07 2kvvA3 GLU 9 HG2 0.02 -0.07 -0.09 -0.04 2.34 2.15 2kvvA3 GLU 9 HG3 -0.02 0.06 -0.01 -0.04 2.34 2.32 2kvvA3 TRP 10 H 0.22 0.30 0.03 -0.55 7.97 7.97 2kvvA3 TRP 10 HA 0.22 0.24 0.62 -0.75 4.62 4.94 2kvvA3 TRP 10 HB2 -0.01 0.01 0.10 -0.04 3.23 3.28 2kvvA3 TRP 10 HB3 0.19 -0.02 -0.11 -0.04 3.23 3.25 2kvvA3 TRP 10 HD1 -0.02 0.08 -0.01 -0.04 7.22 7.23 2kvvA3 TRP 10 HE1 -0.00 0.02 -0.06 -0.04 10.20 10.12 2kvvA3 TRP 10 HE3 0.18 -0.03 -0.47 -0.04 7.59 7.23 2kvvA3 TRP 10 HZ2 0.01 0.02 -0.07 -0.04 7.44 7.37 2kvvA3 TRP 10 HZ3 0.08 0.01 -0.18 -0.04 7.13 7.00 2kvvA3 TRP 10 HH2 0.02 0.14 -0.14 -0.04 7.19 7.17 2kvvA3 MET 11 H 0.48 0.72 0.37 -0.55 8.47 9.49 2kvvA3 MET 11 HA 0.52 0.14 0.84 -0.75 4.52 5.27 2kvvA3 MET 11 HB2 0.14 -0.10 0.03 -0.04 2.15 2.17 2kvvA3 MET 11 HB3 0.20 0.07 -0.23 -0.04 2.03 2.03 2kvvA3 MET 11 HG2 0.21 0.19 0.08 -0.04 2.63 3.07 2kvvA3 MET 11 HG3 0.19 -0.04 -0.11 -0.04 2.56 2.55 2kvvA3 MET 11 HE3 -0.08 0.03 -0.08 -0.04 2.10 1.92 2kvvA3 VAL 12 H -0.18 0.13 0.17 -0.55 8.24 7.81 2kvvA3 VAL 12 HA -0.25 0.28 0.70 -0.75 4.13 4.11 2kvvA3 VAL 12 HB -0.27 -0.04 0.19 -0.04 2.12 1.97 2kvvA3 VAL 12 HG13 -1.14 0.05 0.04 -0.04 0.97 -0.12 2kvvA3 VAL 12 HG23 -0.15 -0.06 0.03 -0.04 0.95 0.73 2kvvA3 GLU 13 H 0.06 0.26 0.21 -0.55 8.60 8.58 2kvvA3 GLU 13 HA 0.02 0.11 0.31 -0.75 4.29 3.97 2kvvA3 GLU 13 HB2 0.12 0.11 0.15 -0.04 2.09 2.42 2kvvA3 GLU 13 HB3 0.01 -0.03 0.15 -0.04 1.99 2.08 2kvvA3 GLU 13 HG2 -0.04 -0.02 -0.20 -0.04 2.34 2.04 2kvvA3 GLU 13 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 2kvvA3 LYS 14 H -0.03 0.09 -0.15 -0.55 8.42 7.77 2kvvA3 LYS 14 HA -0.01 0.09 0.36 -0.75 4.32 4.00 2kvvA3 LYS 14 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 2kvvA3 LYS 14 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 2kvvA3 LYS 14 HG2 -0.01 0.01 0.04 -0.04 1.46 1.45 2kvvA3 LYS 14 HG3 -0.02 0.04 0.00 -0.04 1.46 1.44 2kvvA3 LYS 14 HD2 -0.00 0.01 -0.49 -0.04 1.69 1.16 2kvvA3 LYS 14 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.61 2kvvA3 LYS 14 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 2kvvA3 LYS 14 HE3 -0.01 -0.08 -0.08 -0.04 2.99 2.77 2kvvA3 ALA 15 H -0.01 0.05 -0.19 -0.55 8.40 7.69 2kvvA3 ALA 15 HA 0.01 0.11 0.45 -0.75 4.34 4.15 2kvvA3 ALA 15 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2kvvA3 LEU 16 H 0.05 0.56 -0.24 -0.55 8.37 8.19 2kvvA3 LEU 16 HA 0.10 0.04 0.29 -0.75 4.35 4.03 2kvvA3 LEU 16 HB2 0.14 0.11 -0.11 -0.04 1.64 1.74 2kvvA3 LEU 16 HB3 0.04 0.04 0.06 -0.04 1.64 1.74 2kvvA3 LEU 16 HG 0.08 0.01 -0.12 -0.04 1.64 1.57 2kvvA3 LEU 16 HD13 0.12 -0.02 -0.28 -0.04 0.93 0.71 2kvvA3 LEU 16 HD23 0.23 0.00 -0.05 -0.04 0.89 1.03 2kvvA3 MET 17 H 0.03 0.60 -0.10 -0.55 8.47 8.45 2kvvA3 MET 17 HA 0.05 -0.07 0.37 -0.75 4.52 4.12 2kvvA3 MET 17 HB2 0.01 0.35 0.06 -0.04 2.15 2.53 2kvvA3 MET 17 HB3 -0.00 -0.08 0.02 -0.04 2.03 1.92 2kvvA3 MET 17 HG2 0.00 0.21 0.19 -0.04 2.63 2.99 2kvvA3 MET 17 HG3 0.01 0.04 -0.09 -0.04 2.56 2.48 2kvvA3 MET 17 HE3 -0.03 -0.04 -0.11 -0.04 2.10 1.88 2kvvA3 VAL 18 H 0.02 0.26 -0.44 -0.55 8.24 7.54 2kvvA3 VAL 18 HA 0.02 0.08 0.51 -0.75 4.13 3.98 2kvvA3 VAL 18 HB 0.00 0.13 0.14 -0.04 2.12 2.36 2kvvA3 VAL 18 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 2kvvA3 VAL 18 HG23 0.01 0.06 0.06 -0.04 0.95 1.03 2kvvA3 ARG 19 H 0.03 0.40 -0.08 -0.55 8.46 8.25 2kvvA3 ARG 19 HA -0.04 0.07 0.47 -0.75 4.34 4.09 2kvvA3 ARG 19 HB2 -0.03 0.02 0.11 -0.04 1.90 1.97 2kvvA3 ARG 19 HB3 -0.50 -0.05 0.06 -0.04 1.80 1.27 2kvvA3 ARG 19 HG2 -0.05 0.27 0.06 -0.04 1.67 1.91 2kvvA3 ARG 19 HG3 -0.17 -0.09 -0.05 -0.04 1.67 1.32 2kvvA3 ARG 19 HD2 -0.22 -0.02 0.00 -0.04 3.22 2.94 2kvvA3 ARG 19 HD3 -0.09 0.04 -0.06 -0.04 3.22 3.08 2kvvA3 THR 20 H 0.13 0.35 -0.19 -0.55 8.28 8.02 2kvvA3 THR 20 HA 0.22 0.15 0.73 -0.75 4.39 4.73 2kvvA3 THR 20 HB 0.13 -0.02 -0.01 -0.04 4.32 4.38 2kvvA3 THR 20 HG23 0.20 0.00 -0.08 -0.04 1.22 1.30 2kvvA3 GLY 21 H 0.07 0.37 -0.08 -0.55 8.43 8.24 2kvvA3 GLY 21 HA2 0.04 0.04 0.34 -0.51 4.01 3.92 2kvvA3 GLY 21 HA3 0.05 0.12 0.72 -0.51 4.01 4.40 2kvvA3 LEU 22 H 0.07 0.01 -0.04 -0.55 8.37 7.87 2kvvA3 LEU 22 HA 0.05 0.14 0.60 -0.75 4.35 4.38 2kvvA3 LEU 22 HB2 0.09 -0.04 0.01 -0.04 1.64 1.66 2kvvA3 LEU 22 HB3 0.04 -0.05 0.00 -0.04 1.64 1.59 2kvvA3 LEU 22 HG 0.15 0.02 -0.05 -0.04 1.64 1.72 2kvvA3 LEU 22 HD13 0.12 0.01 -0.27 -0.04 0.93 0.75 2kvvA3 LEU 22 HD23 0.28 -0.01 -0.11 -0.04 0.89 1.02 2kvvA3 GLY 23 H -0.01 0.13 0.17 -0.55 8.43 8.17 2kvvA3 GLY 23 HA2 -0.02 0.27 0.86 -0.51 4.01 4.61 2kvvA3 GLY 23 HA3 -0.03 0.05 0.34 -0.51 4.01 3.87 2kvvA3 ALA 24 H -0.04 0.26 0.15 -0.55 8.40 8.22 2kvvA3 ALA 24 HA -0.08 0.07 0.34 -0.75 4.34 3.92 2kvvA3 ALA 24 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 2kvvA3 ARG 25 H -0.08 0.12 -0.17 -0.55 8.46 7.78 2kvvA3 ARG 25 HA -0.12 0.10 0.33 -0.75 4.34 3.90 2kvvA3 ARG 25 HB2 -0.09 0.08 0.07 -0.04 1.90 1.92 2kvvA3 ARG 25 HB3 -0.07 0.00 0.07 -0.04 1.80 1.76 2kvvA3 ARG 25 HG2 -0.09 0.07 -0.31 -0.04 1.67 1.30 2kvvA3 ARG 25 HG3 -0.06 0.07 -0.04 -0.04 1.67 1.59 2kvvA3 ARG 25 HD2 -0.07 -0.28 -0.14 -0.04 3.22 2.69 2kvvA3 ARG 25 HD3 -0.05 0.10 -0.03 -0.04 3.22 3.20 2kvvA3 GLN 26 H -0.14 0.20 -0.52 -0.55 8.47 7.47 2kvvA3 GLN 26 HA -0.33 0.16 0.65 -0.75 4.36 4.09 2kvvA3 GLN 26 HB2 -0.10 -0.05 0.09 -0.04 2.15 2.05 2kvvA3 GLN 26 HB3 -0.11 0.03 0.14 -0.04 2.02 2.05 2kvvA3 GLN 26 HG2 -0.30 0.00 -0.09 -0.04 2.40 1.98 2kvvA3 GLN 26 HG3 -0.16 0.04 0.04 -0.04 2.39 2.27 2kvvA3 GLN 26 HE21 0.47 0.00 -0.05 -0.04 6.97 7.36 2kvvA3 GLN 26 HE22 0.19 0.07 -0.04 -0.04 7.69 7.87 2kvvA3 ILE 27 H -0.19 0.49 0.04 -0.55 8.25 8.03 2kvvA3 ILE 27 HA -0.35 0.06 0.41 -0.75 4.18 3.55 2kvvA3 ILE 27 HB -0.18 0.03 0.10 -0.04 1.89 1.80 2kvvA3 ILE 27 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 2kvvA3 ILE 27 HG13 -0.07 0.16 -0.13 -0.04 1.21 1.13 2kvvA3 ILE 27 HG23 -0.21 -0.00 -0.12 -0.04 0.93 0.56 2kvvA3 ILE 27 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2kvvA3 GLU 28 H -0.24 0.61 -0.04 -0.55 8.60 8.37 2kvvA3 GLU 28 HA -0.26 0.02 0.31 -0.75 4.29 3.61 2kvvA3 GLU 28 HB2 -0.14 0.01 0.02 -0.04 2.09 1.95 2kvvA3 GLU 28 HB3 -0.14 -0.01 0.07 -0.04 1.99 1.87 2kvvA3 GLU 28 HG2 -0.17 0.02 0.07 -0.04 2.34 2.22 2kvvA3 GLU 28 HG3 -0.18 0.10 -0.23 -0.04 2.34 1.99 2kvvA3 SER 29 H -0.38 0.17 -0.68 -0.55 8.46 7.03 2kvvA3 SER 29 HA -0.22 0.06 0.47 -0.75 4.49 4.04 2kvvA3 SER 29 HB2 -0.30 0.08 0.16 -0.04 3.95 3.85 2kvvA3 SER 29 HB3 -0.71 0.24 0.19 -0.04 3.93 3.60 2kvvA3 TYR 30 H -0.79 0.42 -0.07 -0.55 8.29 7.29 2kvvA3 TYR 30 HA -0.40 0.03 0.49 -0.75 4.56 3.93 2kvvA3 TYR 30 HB2 -1.78 0.10 0.12 -0.04 3.06 1.46 2kvvA3 TYR 30 HB3 -1.55 -0.07 0.06 -0.04 2.98 1.37 2kvvA3 TYR 30 HD2 -0.37 -0.05 -0.05 -0.04 7.15 6.64 2kvvA3 TYR 30 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.82 2kvvA3 ARG 31 H -0.65 0.53 -0.20 -0.55 8.46 7.60 2kvvA3 ARG 31 HA -0.36 -0.02 0.34 -0.75 4.34 3.55 2kvvA3 ARG 31 HB2 -0.26 0.15 0.05 -0.04 1.90 1.80 2kvvA3 ARG 31 HB3 -0.15 -0.02 0.03 -0.04 1.80 1.62 2kvvA3 ARG 31 HG2 -0.36 -0.05 -0.07 -0.04 1.67 1.16 2kvvA3 ARG 31 HG3 -0.73 0.31 -0.12 -0.04 1.67 1.09 2kvvA3 ARG 31 HD2 -0.24 -0.10 -0.20 -0.04 3.22 2.64 2kvvA3 ARG 31 HD3 -0.20 -0.01 -0.10 -0.04 3.22 2.86 2kvvA3 GLN 32 H -0.17 0.27 -0.70 -0.55 8.47 7.32 2kvvA3 GLN 32 HA -0.00 0.07 0.45 -0.75 4.36 4.13 2kvvA3 GLN 32 HB2 -0.05 0.13 0.09 -0.04 2.15 2.28 2kvvA3 GLN 32 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.01 2kvvA3 GLN 32 HG2 -0.12 0.31 0.11 -0.04 2.40 2.66 2kvvA3 GLN 32 HG3 -0.07 -0.07 0.06 -0.04 2.39 2.26 2kvvA3 GLN 32 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.83 2kvvA3 GLN 32 HE22 -0.03 -0.05 -0.02 -0.04 7.69 7.55 2kvvA3 GLY 33 H 0.02 0.24 -0.29 -0.55 8.43 7.85 2kvvA3 GLY 33 HA2 0.10 0.14 0.66 -0.51 4.01 4.40 2kvvA3 GLY 33 HA3 0.08 -0.01 0.20 -0.51 4.01 3.76 2kvvA3 ALA 34 H 0.08 0.16 0.24 -0.55 8.40 8.33 2kvvA3 ALA 34 HA 0.24 0.07 0.41 -0.75 4.34 4.30 2kvvA3 ALA 34 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 2kvvA3 TRP 35 H 0.41 0.45 -0.12 -0.55 7.97 8.16 2kvvA3 TRP 35 HA 0.34 0.01 0.53 -0.75 4.62 4.74 2kvvA3 TRP 35 HB2 0.09 0.05 0.07 -0.04 3.23 3.40 2kvvA3 TRP 35 HB3 0.34 -0.01 -0.12 -0.04 3.23 3.40 2kvvA3 TRP 35 HD1 -0.06 0.00 -0.12 -0.04 7.22 6.99 2kvvA3 TRP 35 HE1 -0.56 -0.06 -0.11 -0.04 10.20 9.43 2kvvA3 TRP 35 HE3 -0.08 -0.12 -0.76 -0.04 7.59 6.59 2kvvA3 TRP 35 HZ2 -0.14 -0.04 -0.08 -0.04 7.44 7.14 2kvvA3 TRP 35 HZ3 -1.31 0.03 -0.08 -0.04 7.13 5.73 2kvvA3 TRP 35 HH2 -0.38 0.02 -0.04 -0.04 7.19 6.75 2kvvA3 ILE 36 H 0.00 0.17 0.20 -0.55 8.25 8.07 2kvvA3 ILE 36 HA 0.10 0.17 0.64 -0.75 4.18 4.34 2kvvA3 ILE 36 HB -0.34 -0.15 0.15 -0.04 1.89 1.51 2kvvA3 ILE 36 HG12 0.02 0.08 -0.02 -0.04 1.49 1.52 2kvvA3 ILE 36 HG13 -0.08 0.20 0.06 -0.04 1.21 1.34 2kvvA3 ILE 36 HG23 -0.07 0.05 0.00 -0.04 0.93 0.87 2kvvA3 ILE 36 HD13 -0.09 -0.01 0.04 -0.04 0.88 0.77 2kvvA3 GLU 37 H -0.05 0.18 0.17 -0.55 8.60 8.36 2kvvA3 GLU 37 HA -1.03 0.10 0.40 -0.75 4.29 3.00 2kvvA3 GLU 37 HB2 -0.10 -0.00 0.13 -0.04 2.09 2.07 2kvvA3 GLU 37 HB3 -0.20 -0.00 0.07 -0.04 1.99 1.82 2kvvA3 GLU 37 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 2kvvA3 GLU 37 HG3 0.05 0.04 0.11 -0.04 2.34 2.50 2kvvA3 GLY 38 H -0.46 0.50 0.36 -0.55 8.43 8.27 2kvvA3 GLY 38 HA2 -0.09 -0.04 0.38 -0.51 4.01 3.75 2kvvA3 GLY 38 HA3 -0.09 0.08 0.48 -0.51 4.01 3.97 2kvvA3 VAL 39 H -0.13 0.48 -0.76 -0.55 8.24 7.28 2kvvA3 VAL 39 HA 0.02 0.07 0.39 -0.75 4.13 3.86 2kvvA3 VAL 39 HB -0.26 -0.05 0.09 -0.04 2.12 1.86 2kvvA3 VAL 39 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 2kvvA3 VAL 39 HG23 -0.07 0.05 0.02 -0.04 0.95 0.91 2kvvA3 HIS 40 H -0.07 0.47 0.09 -0.55 8.41 8.35 2kvvA3 HIS 40 HA -0.10 0.11 0.71 -0.75 4.63 4.59 2kvvA3 HIS 40 HB2 0.02 0.02 0.09 -0.04 3.26 3.36 2kvvA3 HIS 40 HB3 -0.45 -0.05 0.00 -0.04 3.20 2.65 2kvvA3 HIS 40 HD2 -0.15 0.04 0.05 -0.04 6.97 6.86 2kvvA3 HIS 40 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.68 2kvvA3 PHE 41 H -0.02 0.26 -0.08 -0.55 8.34 7.94 2kvvA3 PHE 41 HA 0.30 0.20 0.62 -0.75 4.62 4.99 2kvvA3 PHE 41 HB2 -0.18 0.08 -0.07 -0.04 3.15 2.93 2kvvA3 PHE 41 HB3 0.17 -0.03 -0.28 -0.04 3.06 2.88 2kvvA3 PHE 41 HD2 0.11 -0.03 -0.33 -0.04 7.28 6.98 2kvvA3 PHE 41 HE2 0.20 0.12 -0.40 -0.04 7.38 7.26 2kvvA3 PHE 41 HZ 0.16 0.08 -0.13 -0.04 7.32 7.39 2kvvA3 LYS 42 H 0.25 0.40 0.21 -0.55 8.42 8.72 2kvvA3 LYS 42 HA -0.10 0.05 0.74 -0.75 4.32 4.25 2kvvA3 LYS 42 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.87 2kvvA3 LYS 42 HB3 -0.03 0.09 -0.09 -0.04 1.79 1.72 2kvvA3 LYS 42 HG2 -0.15 -0.04 -0.09 -0.04 1.46 1.15 2kvvA3 LYS 42 HG3 -0.21 0.03 -0.25 -0.04 1.46 0.99 2kvvA3 LYS 42 HD2 -0.18 0.02 -0.05 -0.04 1.69 1.44 2kvvA3 LYS 42 HD3 -0.09 0.09 -0.07 -0.04 1.68 1.57 2kvvA3 LYS 42 HE2 -0.42 0.01 -0.06 -0.04 2.99 2.48 2kvvA3 LYS 42 HE3 -1.46 -0.03 -0.09 -0.04 2.99 1.36 2kvvA3 ARG 43 H -0.01 0.12 0.13 -0.55 8.46 8.15 2kvvA3 ARG 43 HA 0.09 0.16 0.46 -0.75 4.34 4.30 2kvvA3 ARG 43 HB2 0.01 -0.00 0.12 -0.04 1.90 1.99 2kvvA3 ARG 43 HB3 0.04 0.03 -0.05 -0.04 1.80 1.78 2kvvA3 ARG 43 HG2 0.10 0.05 -0.07 -0.04 1.67 1.71 2kvvA3 ARG 43 HG3 0.03 -0.09 0.04 -0.04 1.67 1.62 2kvvA3 ARG 43 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 2kvvA3 ARG 43 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 2kvvA3 VAL 44 H 0.11 0.75 0.28 -0.55 8.24 8.84 2kvvA3 VAL 44 HA -0.04 0.14 0.95 -0.75 4.13 4.43 2kvvA3 VAL 44 HB 0.30 -0.03 0.08 -0.04 2.12 2.43 2kvvA3 VAL 44 HG13 -0.15 -0.00 -0.15 -0.04 0.97 0.63 2kvvA3 VAL 44 HG23 -0.15 0.02 -0.15 -0.04 0.95 0.63 2kvvA3 SER 45 H -0.02 0.20 0.16 -0.55 8.46 8.25 2kvvA3 SER 45 HA 0.03 0.19 0.90 -0.75 4.49 4.86 2kvvA3 SER 45 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2kvvA3 SER 45 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 2kvvA3 PRO 46 HA 0.03 0.10 0.43 -0.51 4.44 4.49 2kvvA3 PRO 46 HB2 0.03 0.00 0.21 -0.04 2.28 2.48 2kvvA3 PRO 46 HB3 0.06 0.01 0.13 -0.04 2.02 2.18 2kvvA3 PRO 46 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 2kvvA3 PRO 46 HG3 0.04 0.02 0.11 -0.04 2.03 2.16 2kvvA3 PRO 46 HD2 0.03 0.08 0.26 -0.04 3.68 4.01 2kvvA3 PRO 46 HD3 0.05 0.19 0.32 -0.04 3.65 4.17 2kvvA3 SER 47 H -0.00 0.34 -0.87 -0.55 8.46 7.38 2kvvA3 SER 47 HA -0.01 0.09 0.51 -0.75 4.49 4.33 2kvvA3 SER 47 HB2 0.00 0.19 -0.12 -0.04 3.95 3.98 2kvvA3 SER 47 HB3 0.00 0.01 -0.13 -0.04 3.93 3.77 2kvvA3 GLY 48 H -0.01 0.14 0.15 -0.55 8.43 8.15 2kvvA3 GLY 48 HA2 -0.02 0.14 0.58 -0.51 4.01 4.19 2kvvA3 GLY 48 HA3 -0.02 0.01 0.34 -0.51 4.01 3.83 2kvvA3 GLU 49 H -0.01 -0.07 -0.25 -0.55 8.60 7.73 2kvvA3 GLU 49 HA -0.01 0.17 0.61 -0.75 4.29 4.31 2kvvA3 GLU 49 HB2 -0.00 -0.04 -0.01 -0.04 2.09 2.01 2kvvA3 GLU 49 HB3 -0.00 -0.01 -0.08 -0.04 1.99 1.86 2kvvA3 GLU 49 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.20 2kvvA3 GLU 49 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.29 2kvvA3 LYS 50 H -0.00 0.13 0.01 -0.55 8.42 8.01 2kvvA3 LYS 50 HA -0.00 0.21 0.63 -0.75 4.32 4.41 2kvvA3 LYS 50 HB2 -0.00 -0.04 0.17 -0.04 1.87 1.96 2kvvA3 LYS 50 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 2kvvA3 LYS 50 HG2 -0.01 -0.00 -0.00 -0.04 1.46 1.41 2kvvA3 LYS 50 HG3 -0.01 0.07 -0.11 -0.04 1.46 1.38 2kvvA3 LYS 50 HD2 -0.01 0.08 -0.01 -0.04 1.69 1.70 2kvvA3 LYS 50 HD3 -0.01 -0.18 -0.09 -0.04 1.68 1.36 2kvvA3 LYS 50 HE2 -0.00 -0.05 0.07 -0.04 2.99 2.97 2kvvA3 LYS 50 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 2kvvA3 THR 51 H 0.01 0.27 -0.12 -0.55 8.28 7.89 2kvvA3 THR 51 HA 0.01 0.08 0.47 -0.75 4.39 4.20 2kvvA3 THR 51 HB 0.01 0.10 0.03 -0.04 4.32 4.43 2kvvA3 THR 51 HG23 0.01 -0.04 0.04 -0.04 1.22 1.19 2kvvA3 LEU 52 H 0.01 0.13 0.13 -0.55 8.37 8.09 2kvvA3 LEU 52 HA 0.02 0.14 0.32 -0.75 4.35 4.07 2kvvA3 LEU 52 HB2 0.01 -0.03 0.06 -0.04 1.64 1.65 2kvvA3 LEU 52 HB3 0.01 0.02 0.11 -0.04 1.64 1.75 2kvvA3 LEU 52 HG 0.01 0.01 0.04 -0.04 1.64 1.66 2kvvA3 LEU 52 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2kvvA3 LEU 52 HD23 0.01 -0.02 0.08 -0.04 0.89 0.92 2kvvA3 ARG 53 H 0.02 -0.03 -0.64 -0.55 8.46 7.26 2kvvA3 ARG 53 HA 0.02 0.15 0.74 -0.75 4.34 4.51 2kvvA3 ARG 53 HB2 0.02 -0.04 0.12 -0.04 1.90 1.96 2kvvA3 ARG 53 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 2kvvA3 ARG 53 HG2 0.02 -0.08 -0.09 -0.04 1.67 1.47 2kvvA3 ARG 53 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 2kvvA3 ARG 53 HD2 0.02 0.09 -0.15 -0.04 3.22 3.13 2kvvA3 ARG 53 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.13 2kvvA3 GLY 54 H 0.04 0.27 -0.02 -0.55 8.43 8.17 2kvvA3 GLY 54 HA2 0.05 0.18 0.69 -0.51 4.01 4.41 2kvvA3 GLY 54 HA3 0.05 -0.00 0.22 -0.51 4.01 3.77 2kvvA3 THR 55 H 0.08 0.46 0.24 -0.55 8.28 8.52 2kvvA3 THR 55 HA 0.04 -0.01 0.51 -0.75 4.39 4.18 2kvvA3 THR 55 HB 0.26 0.13 0.13 -0.04 4.32 4.79 2kvvA3 THR 55 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.04 2kvvA3 THR 56 H -0.05 0.09 0.15 -0.55 8.28 7.92 2kvvA3 THR 56 HA 0.09 0.29 0.87 -0.75 4.39 4.89 2kvvA3 THR 56 HB -0.10 -0.10 0.16 -0.04 4.32 4.25 2kvvA3 THR 56 HG23 -0.34 0.00 -0.21 -0.04 1.22 0.63 2kvvA3 TRP 57 H 0.30 0.39 0.18 -0.55 7.97 8.29 2kvvA3 TRP 57 HA 0.03 0.11 0.77 -0.75 4.62 4.77 2kvvA3 TRP 57 HB2 0.03 0.05 0.02 -0.04 3.23 3.29 2kvvA3 TRP 57 HB3 0.28 -0.02 -0.16 -0.04 3.23 3.28 2kvvA3 TRP 57 HD1 -0.03 0.10 -0.26 -0.04 7.22 6.98 2kvvA3 TRP 57 HE1 -0.01 0.03 -0.14 -0.04 10.20 10.04 2kvvA3 TRP 57 HE3 0.21 -0.02 -0.68 -0.04 7.59 7.05 2kvvA3 TRP 57 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.39 2kvvA3 TRP 57 HZ3 0.10 0.09 0.02 -0.04 7.13 7.31 2kvvA3 TRP 57 HH2 0.05 0.01 -0.01 -0.04 7.19 7.20 2kvvA3 TYR 58 H 0.39 0.64 0.29 -0.55 8.29 9.05 2kvvA3 TYR 58 HA 0.32 0.25 0.93 -0.75 4.56 5.31 2kvvA3 TYR 58 HB2 0.14 0.00 0.07 -0.04 3.06 3.23 2kvvA3 TYR 58 HB3 0.01 0.05 -0.04 -0.04 2.98 2.95 2kvvA3 TYR 58 HD2 0.03 0.05 -0.10 -0.04 7.15 7.08 2kvvA3 TYR 58 HE2 -0.06 -0.05 -0.06 -0.04 6.85 6.64 2kvvA3 ASN 59 H 0.05 0.68 0.27 -0.55 8.53 8.98 2kvvA3 ASN 59 HA -0.49 0.14 0.67 -0.75 4.76 4.32 2kvvA3 ASN 59 HB2 -1.55 0.06 0.00 -0.04 2.88 1.35 2kvvA3 ASN 59 HB3 -0.41 0.06 0.21 -0.04 2.79 2.61 2kvvA3 ASN 59 HD21 -0.33 0.15 0.04 -0.04 7.03 6.86 2kvvA3 ASN 59 HD22 -0.31 0.03 0.03 -0.04 7.74 7.45 2kvvA3 TYR 60 H -0.03 0.64 0.30 -0.55 8.29 8.64 2kvvA3 TYR 60 HA -0.09 0.02 0.26 -0.75 4.56 4.00 2kvvA3 TYR 60 HB2 -0.03 0.09 0.17 -0.04 3.06 3.25 2kvvA3 TYR 60 HB3 -0.09 -0.05 0.21 -0.04 2.98 3.01 2kvvA3 TYR 60 HD2 -0.03 -0.03 -0.04 -0.04 7.15 7.01 2kvvA3 TYR 60 HE2 -0.00 0.02 -0.23 -0.04 6.85 6.59 2kvvA3 PRO 61 HA -0.24 0.07 0.41 -0.51 4.44 4.17 2kvvA3 PRO 61 HB2 -0.15 0.07 0.03 -0.04 2.28 2.18 2kvvA3 PRO 61 HB3 -0.11 0.07 0.09 -0.04 2.02 2.03 2kvvA3 PRO 61 HG2 -0.10 0.19 0.06 -0.04 2.03 2.14 2kvvA3 PRO 61 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2kvvA3 PRO 61 HD2 -0.21 0.05 -0.06 -0.04 3.68 3.42 2kvvA3 PRO 61 HD3 0.07 0.08 0.18 -0.04 3.65 3.94 2kvvA3 GLU 62 H -0.26 0.22 -0.35 -0.55 8.60 7.66 2kvvA3 GLU 62 HA -0.24 0.05 0.41 -0.75 4.29 3.75 2kvvA3 GLU 62 HB2 -0.31 0.24 0.20 -0.04 2.09 2.18 2kvvA3 GLU 62 HB3 -0.51 -0.06 0.07 -0.04 1.99 1.45 2kvvA3 GLU 62 HG2 -0.17 -0.12 0.05 -0.04 2.34 2.06 2kvvA3 GLU 62 HG3 -0.03 0.31 0.15 -0.04 2.34 2.73 2kvvA3 ILE 63 H -0.38 0.42 -0.25 -0.55 8.25 7.49 2kvvA3 ILE 63 HA -0.50 0.10 0.70 -0.75 4.18 3.72 2kvvA3 ILE 63 HB -0.26 0.14 0.12 -0.04 1.89 1.85 2kvvA3 ILE 63 HG12 -1.16 -0.02 -0.08 -0.04 1.49 0.19 2kvvA3 ILE 63 HG13 -0.48 0.15 -0.08 -0.04 1.21 0.77 2kvvA3 ILE 63 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.87 2kvvA3 ILE 63 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.63 2kvvA3 ASN 64 H -0.39 0.50 0.08 -0.55 8.53 8.18 2kvvA3 ASN 64 HA -0.16 0.04 0.52 -0.75 4.76 4.40 2kvvA3 ASN 64 HB2 -0.27 0.11 0.18 -0.04 2.88 2.86 2kvvA3 ASN 64 HB3 -0.18 0.00 0.03 -0.04 2.79 2.60 2kvvA3 ASN 64 HD21 -0.16 0.00 0.00 -0.04 7.03 6.84 2kvvA3 ASN 64 HD22 -0.25 0.02 -0.02 -0.04 7.74 7.46 2kvvA3 LYS 65 H -0.19 0.49 -0.25 -0.55 8.42 7.92 2kvvA3 LYS 65 HA -0.08 0.03 0.41 -0.75 4.32 3.93 2kvvA3 LYS 65 HB2 -0.11 0.04 0.12 -0.04 1.87 1.89 2kvvA3 LYS 65 HB3 -0.14 0.27 0.08 -0.04 1.79 1.96 2kvvA3 LYS 65 HG2 0.02 -0.02 -0.15 -0.04 1.46 1.26 2kvvA3 LYS 65 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.42 2kvvA3 LYS 65 HD2 0.09 0.05 0.02 -0.04 1.69 1.81 2kvvA3 LYS 65 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 2kvvA3 LYS 65 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 2kvvA3 LYS 65 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 2kvvA3 PHE 66 H -0.01 0.26 -0.39 -0.55 8.34 7.65 2kvvA3 PHE 66 HA -0.02 0.03 0.49 -0.75 4.62 4.36 2kvvA3 PHE 66 HB2 -0.03 0.04 0.14 -0.04 3.15 3.26 2kvvA3 PHE 66 HB3 -0.04 0.20 0.19 -0.04 3.06 3.36 2kvvA3 PHE 66 HD2 0.01 0.05 -0.07 -0.04 7.28 7.23 2kvvA3 PHE 66 HE2 -0.55 0.00 -0.02 -0.04 7.38 6.77 2kvvA3 PHE 66 HZ -0.58 0.00 -0.01 -0.04 7.32 6.69 2kvvA3 ILE 67 H 0.05 0.47 -0.10 -0.55 8.25 8.12 2kvvA3 ILE 67 HA -0.05 -0.01 0.35 -0.75 4.18 3.71 2kvvA3 ILE 67 HB -0.03 0.14 0.17 -0.04 1.89 2.13 2kvvA3 ILE 67 HG12 0.12 -0.06 0.01 -0.04 1.49 1.52 2kvvA3 ILE 67 HG13 0.07 0.26 0.06 -0.04 1.21 1.56 2kvvA3 ILE 67 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2kvvA3 ILE 67 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.80 2kvvA3 ARG 68 H -0.06 0.44 -0.27 -0.55 8.46 8.02 2kvvA3 ARG 68 HA 0.04 0.09 0.66 -0.75 4.34 4.38 2kvvA3 ARG 68 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 2kvvA3 ARG 68 HB3 -0.07 0.08 0.10 -0.04 1.80 1.88 2kvvA3 ARG 68 HG2 -0.17 0.01 -0.07 -0.04 1.67 1.40 2kvvA3 ARG 68 HG3 -0.10 -0.01 0.08 -0.04 1.67 1.60 2kvvA3 ARG 68 HD2 -0.04 0.05 0.10 -0.04 3.22 3.29 2kvvA3 ARG 68 HD3 -0.04 -0.04 0.04 -0.04 3.22 3.14 2kvvA3 ASP 69 H -0.13 0.38 -0.11 -0.55 8.40 8.00 2kvvA3 ASP 69 HA -0.09 0.01 0.36 -0.75 4.63 4.16 2kvvA3 ASP 69 HB2 -0.05 0.10 0.17 -0.04 2.71 2.89 2kvvA3 ASP 69 HB3 -0.21 0.00 0.27 -0.04 2.70 2.72 2kvvA3 SER 70 H -0.45 0.59 -0.01 -0.55 8.46 8.04 2kvvA3 SER 70 HA -0.20 0.03 0.32 -0.75 4.49 3.88 2kvvA3 SER 70 HB2 -0.42 0.05 0.03 -0.04 3.95 3.58 2kvvA3 SER 70 HB3 -0.23 -0.04 0.01 -0.04 3.93 3.63 2kvvA3 LEU 71 H -0.12 0.21 -0.44 -0.55 8.37 7.47 2kvvA3 LEU 71 HA -0.01 0.07 0.58 -0.75 4.35 4.23 2kvvA3 LEU 71 HB2 0.10 0.17 0.06 -0.04 1.64 1.94 2kvvA3 LEU 71 HB3 0.17 -0.08 -0.02 -0.04 1.64 1.66 2kvvA3 LEU 71 HG 0.00 -0.05 -0.00 -0.04 1.64 1.55 2kvvA3 LEU 71 HD13 -0.06 0.07 -0.05 -0.04 0.93 0.85 2kvvA3 LEU 71 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 2kvvA3 GLU 72 H -0.13 0.43 -0.28 -0.55 8.60 8.07 2kvvA3 GLU 72 HA -0.34 0.06 0.31 -0.75 4.29 3.57 2kvvA3 GLU 72 HB2 -0.11 0.04 -0.02 -0.04 2.09 1.97 2kvvA3 GLU 72 HB3 -0.43 -0.08 -0.04 -0.04 1.99 1.39 2kvvA3 GLU 72 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 2kvvA3 GLU 72 HG3 -0.06 0.14 -0.29 -0.04 2.34 2.09 2kvvA3 HIS 73 H -0.06 0.45 0.41 -0.55 8.41 8.67 2kvvA3 HIS 73 HA -0.05 -0.01 0.41 -0.75 4.63 4.23 2kvvA3 HIS 73 HB2 -0.01 -0.05 0.03 -0.04 3.26 3.19 2kvvA3 HIS 73 HB3 -0.03 0.03 0.03 -0.04 3.20 3.19 2kvvA3 HIS 73 HD2 -0.06 -0.04 -0.52 -0.04 6.97 6.30 2kvvA3 HIS 73 HE1 -0.01 -0.04 0.03 -0.04 7.75 7.68 2kvvA3 HIS 74 H -0.74 0.52 0.45 -0.55 8.41 8.09 2kvvA3 HIS 74 HA -0.04 0.12 0.90 -0.75 4.63 4.86 2kvvA3 HIS 74 HB2 0.10 -0.01 -0.03 -0.04 3.26 3.29 2kvvA3 HIS 74 HB3 0.05 0.01 0.18 -0.04 3.20 3.40 2kvvA3 HIS 74 HD2 0.07 -0.04 -0.11 -0.04 6.97 6.85 2kvvA3 HIS 74 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 2kvvA3 HIS 75 H -0.16 0.17 -0.05 -0.55 8.41 7.82 2kvvA3 HIS 75 HA -0.08 0.10 0.38 -0.75 4.63 4.28 2kvvA3 HIS 75 HB2 -0.04 -0.03 0.14 -0.04 3.26 3.29 2kvvA3 HIS 75 HB3 -0.01 0.02 -0.02 -0.04 3.20 3.15 2kvvA3 HIS 75 HD2 -0.05 0.03 -0.04 -0.04 6.97 6.86 2kvvA3 HIS 75 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 2kvvA3 HIS 76 H 0.08 0.32 0.30 -0.55 8.41 8.56 2kvvA3 HIS 76 HA -0.03 -0.02 0.41 -0.75 4.63 4.23 2kvvA3 HIS 76 HB2 0.09 0.08 0.14 -0.04 3.26 3.53 2kvvA3 HIS 76 HB3 0.01 0.01 0.23 -0.04 3.20 3.41 2kvvA3 HIS 76 HD2 0.08 0.02 0.01 -0.04 6.97 7.02 2kvvA3 HIS 76 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.60 2kvvA3 HIS 77 H -0.33 0.26 0.26 -0.55 8.41 8.06 2kvvA3 HIS 77 HA -0.21 0.20 0.76 -0.75 4.63 4.63 2kvvA3 HIS 77 HB2 -0.14 -0.02 0.17 -0.04 3.26 3.23 2kvvA3 HIS 77 HB3 -0.08 0.03 -0.06 -0.04 3.20 3.05 2kvvA3 HIS 77 HD2 -0.19 -0.03 -0.03 -0.04 6.97 6.67 2kvvA3 HIS 77 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2kvvA3 HIS 78 H -0.57 0.09 -0.08 -0.55 8.41 7.31 2kvvA3 HIS 78 HA -0.18 0.26 0.61 -0.75 4.63 4.57 2kvvA3 HIS 78 HB2 -0.20 -0.02 0.05 -0.04 3.26 3.04 2kvvA3 HIS 78 HB3 -0.10 0.02 0.06 -0.04 3.20 3.14 2kvvA3 HIS 78 HD2 -0.89 -0.07 -0.20 -0.04 6.97 5.76 2kvvA3 HIS 78 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67