============================================================================= 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 10.459 -11.221 9.246 -99.200 -91.000 TRP 10 1.040 10.815 -22.913 12.414 -99.200 -91.000 TRP6 10 1.020 11.644 -24.503 10.887 -99.200 -91.000 TYR 30 0.840 1.029 -39.253 8.067 -99.200 -91.000 TRP 35 1.040 7.325 -36.046 9.839 -99.200 -91.000 TRP6 35 1.020 5.347 -35.681 8.598 -99.200 -91.000 HIS 40 0.900 7.941 -32.610 4.294 -99.200 -91.000 PHE 41 1.000 12.907 -35.233 10.349 -99.200 -91.000 TRP 57 1.040 13.026 -27.269 17.734 -99.200 -91.000 TRP6 57 1.020 11.569 -25.759 18.812 -99.200 -91.000 TYR 58 0.840 8.510 -33.656 14.548 -99.200 -91.000 TYR 60 0.840 0.898 -25.480 11.614 -99.200 -91.000 PHE 66 1.000 2.025 -35.558 3.433 -99.200 -91.000 HIS 73 0.900 -13.425 -32.691 5.422 -99.200 -91.000 HIS 74 0.900 -15.303 -28.201 6.513 -99.200 -91.000 HIS 75 0.900 -10.232 -23.066 5.192 -99.200 -91.000 HIS 76 0.900 -10.779 -30.095 9.768 -99.200 -91.000 HIS 77 0.900 -15.375 -23.222 15.693 -99.200 -91.000 HIS 78 0.900 -9.811 -26.990 19.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA4 MET 1 HA 0.01 -0.05 0.12 -0.75 4.52 3.84 2kvvA4 MET 1 HB2 0.00 0.05 0.01 -0.04 2.15 2.17 2kvvA4 MET 1 HB3 0.00 -0.20 0.15 -0.04 2.03 1.94 2kvvA4 MET 1 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 2kvvA4 MET 1 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2kvvA4 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2kvvA4 ALA 2 H 0.00 0.03 0.07 -0.55 8.40 7.96 2kvvA4 ALA 2 HA 0.01 0.01 0.32 -0.75 4.34 3.92 2kvvA4 ALA 2 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 2kvvA4 GLN 3 H 0.01 0.17 0.16 -0.55 8.47 8.27 2kvvA4 GLN 3 HA -0.01 0.02 0.43 -0.75 4.36 4.05 2kvvA4 GLN 3 HB2 -0.01 0.24 -0.11 -0.04 2.15 2.22 2kvvA4 GLN 3 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 2kvvA4 GLN 3 HG2 -0.03 0.01 -0.29 -0.04 2.40 2.05 2kvvA4 GLN 3 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 2kvvA4 GLN 3 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 2kvvA4 GLN 3 HE22 -0.04 0.00 -0.07 -0.04 7.69 7.54 2kvvA4 ILE 4 H -0.02 0.16 0.08 -0.55 8.25 7.92 2kvvA4 ILE 4 HA -0.00 0.06 0.42 -0.75 4.18 3.91 2kvvA4 ILE 4 HB -0.03 0.01 0.19 -0.04 1.89 2.02 2kvvA4 ILE 4 HG12 -0.01 -0.03 0.07 -0.04 1.49 1.48 2kvvA4 ILE 4 HG13 -0.02 0.03 0.03 -0.04 1.21 1.22 2kvvA4 ILE 4 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2kvvA4 ILE 4 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 2kvvA4 ILE 5 H 0.00 0.33 0.36 -0.55 8.25 8.40 2kvvA4 ILE 5 HA -0.14 0.10 0.86 -0.75 4.18 4.25 2kvvA4 ILE 5 HB -0.06 0.06 0.07 -0.04 1.89 1.92 2kvvA4 ILE 5 HG12 -0.06 0.01 -0.63 -0.04 1.49 0.77 2kvvA4 ILE 5 HG13 -0.09 0.02 -0.10 -0.04 1.21 1.00 2kvvA4 ILE 5 HG23 -0.73 -0.00 -0.03 -0.04 0.93 0.13 2kvvA4 ILE 5 HD13 -0.12 0.05 -0.06 -0.04 0.88 0.71 2kvvA4 PHE 6 H -0.26 0.16 0.15 -0.55 8.34 7.84 2kvvA4 PHE 6 HA 0.04 0.02 0.34 -0.75 4.62 4.26 2kvvA4 PHE 6 HB2 0.01 0.27 0.09 -0.04 3.15 3.48 2kvvA4 PHE 6 HB3 0.02 0.00 0.24 -0.04 3.06 3.28 2kvvA4 PHE 6 HD2 0.02 0.04 -0.04 -0.04 7.28 7.25 2kvvA4 PHE 6 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2kvvA4 PHE 6 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 2kvvA4 ASN 7 H 0.04 0.05 -0.31 -0.55 8.53 7.76 2kvvA4 ASN 7 HA 0.06 0.25 0.70 -0.75 4.76 5.02 2kvvA4 ASN 7 HB2 0.03 0.06 -0.18 -0.04 2.88 2.75 2kvvA4 ASN 7 HB3 -0.01 -0.01 -0.10 -0.04 2.79 2.63 2kvvA4 ASN 7 HD21 -0.04 -0.04 0.07 -0.04 7.03 6.98 2kvvA4 ASN 7 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 2kvvA4 GLU 8 H 0.07 0.03 -0.26 -0.55 8.60 7.89 2kvvA4 GLU 8 HA -0.23 0.10 0.52 -0.75 4.29 3.92 2kvvA4 GLU 8 HB2 0.29 0.00 0.11 -0.04 2.09 2.46 2kvvA4 GLU 8 HB3 0.14 0.04 -0.04 -0.04 1.99 2.09 2kvvA4 GLU 8 HG2 0.22 0.06 -0.01 -0.04 2.34 2.57 2kvvA4 GLU 8 HG3 0.00 0.06 -0.07 -0.04 2.34 2.29 2kvvA4 GLU 9 H -0.28 0.22 0.22 -0.55 8.60 8.22 2kvvA4 GLU 9 HA 0.00 0.17 0.85 -0.75 4.29 4.55 2kvvA4 GLU 9 HB2 0.05 0.08 -0.02 -0.04 2.09 2.16 2kvvA4 GLU 9 HB3 0.12 -0.08 0.17 -0.04 1.99 2.15 2kvvA4 GLU 9 HG2 -0.09 0.01 -0.06 -0.04 2.34 2.16 2kvvA4 GLU 9 HG3 0.01 -0.04 -0.25 -0.04 2.34 2.01 2kvvA4 TRP 10 H 0.26 0.25 0.16 -0.55 7.97 8.10 2kvvA4 TRP 10 HA 0.24 0.23 0.98 -0.75 4.62 5.31 2kvvA4 TRP 10 HB2 0.02 0.01 0.01 -0.04 3.23 3.23 2kvvA4 TRP 10 HB3 0.26 -0.02 -0.05 -0.04 3.23 3.37 2kvvA4 TRP 10 HD1 -0.03 0.09 -0.12 -0.04 7.22 7.12 2kvvA4 TRP 10 HE1 -0.03 0.00 -0.12 -0.04 10.20 10.01 2kvvA4 TRP 10 HE3 0.15 -0.01 -0.31 -0.04 7.59 7.39 2kvvA4 TRP 10 HZ2 -0.05 0.01 -0.08 -0.04 7.44 7.28 2kvvA4 TRP 10 HZ3 0.01 -0.02 -0.22 -0.04 7.13 6.85 2kvvA4 TRP 10 HH2 -0.05 0.09 -0.09 -0.04 7.19 7.09 2kvvA4 MET 11 H 0.58 0.45 0.30 -0.55 8.47 9.24 2kvvA4 MET 11 HA 0.45 0.12 0.45 -0.75 4.52 4.78 2kvvA4 MET 11 HB2 0.08 -0.14 0.18 -0.04 2.15 2.24 2kvvA4 MET 11 HB3 0.18 0.17 -0.10 -0.04 2.03 2.24 2kvvA4 MET 11 HG2 0.14 0.05 -0.25 -0.04 2.63 2.54 2kvvA4 MET 11 HG3 0.04 -0.03 -0.29 -0.04 2.56 2.24 2kvvA4 MET 11 HE3 -0.12 0.04 -0.23 -0.04 2.10 1.75 2kvvA4 VAL 12 H -0.16 0.13 0.18 -0.55 8.24 7.85 2kvvA4 VAL 12 HA -0.01 0.31 0.86 -0.75 4.13 4.53 2kvvA4 VAL 12 HB -0.14 -0.04 0.23 -0.04 2.12 2.13 2kvvA4 VAL 12 HG13 -0.65 0.05 0.03 -0.04 0.97 0.36 2kvvA4 VAL 12 HG23 -0.13 -0.05 0.03 -0.04 0.95 0.75 2kvvA4 GLU 13 H 0.01 0.27 0.21 -0.55 8.60 8.54 2kvvA4 GLU 13 HA -0.44 0.10 0.32 -0.75 4.29 3.52 2kvvA4 GLU 13 HB2 -0.45 0.11 0.14 -0.04 2.09 1.84 2kvvA4 GLU 13 HB3 -0.12 -0.01 0.14 -0.04 1.99 1.97 2kvvA4 GLU 13 HG2 -0.15 -0.03 -0.22 -0.04 2.34 1.91 2kvvA4 GLU 13 HG3 -0.32 0.01 -0.00 -0.04 2.34 1.98 2kvvA4 LYS 14 H -0.08 0.10 -0.11 -0.55 8.42 7.77 2kvvA4 LYS 14 HA -0.06 0.09 0.38 -0.75 4.32 3.97 2kvvA4 LYS 14 HB2 -0.05 0.02 0.11 -0.04 1.87 1.90 2kvvA4 LYS 14 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.71 2kvvA4 LYS 14 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 2kvvA4 LYS 14 HG3 -0.03 0.04 0.01 -0.04 1.46 1.43 2kvvA4 LYS 14 HD2 -0.03 0.01 -0.56 -0.04 1.69 1.07 2kvvA4 LYS 14 HD3 -0.02 0.06 -0.08 -0.04 1.68 1.59 2kvvA4 LYS 14 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 2kvvA4 LYS 14 HE3 -0.04 -0.10 -0.05 -0.04 2.99 2.75 2kvvA4 ALA 15 H -0.05 0.04 -0.25 -0.55 8.40 7.58 2kvvA4 ALA 15 HA -0.03 0.13 0.48 -0.75 4.34 4.17 2kvvA4 ALA 15 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2kvvA4 LEU 16 H -0.03 0.49 -0.19 -0.55 8.37 8.09 2kvvA4 LEU 16 HA 0.06 0.04 0.28 -0.75 4.35 3.97 2kvvA4 LEU 16 HB2 0.02 0.09 -0.07 -0.04 1.64 1.64 2kvvA4 LEU 16 HB3 -0.08 0.05 0.10 -0.04 1.64 1.66 2kvvA4 LEU 16 HG 0.12 -0.01 -0.12 -0.04 1.64 1.59 2kvvA4 LEU 16 HD13 0.14 -0.01 -0.26 -0.04 0.93 0.76 2kvvA4 LEU 16 HD23 0.26 0.00 -0.07 -0.04 0.89 1.04 2kvvA4 MET 17 H -0.04 0.60 -0.15 -0.55 8.47 8.33 2kvvA4 MET 17 HA 0.01 -0.09 0.33 -0.75 4.52 4.02 2kvvA4 MET 17 HB2 -0.03 0.29 -0.29 -0.04 2.15 2.09 2kvvA4 MET 17 HB3 -0.04 -0.09 -0.12 -0.04 2.03 1.74 2kvvA4 MET 17 HG2 -0.04 0.20 0.13 -0.04 2.63 2.88 2kvvA4 MET 17 HG3 -0.04 0.09 -0.11 -0.04 2.56 2.46 2kvvA4 MET 17 HE3 -0.06 -0.03 -0.20 -0.04 2.10 1.77 2kvvA4 VAL 18 H -0.03 0.24 -0.37 -0.55 8.24 7.53 2kvvA4 VAL 18 HA -0.05 0.09 0.45 -0.75 4.13 3.86 2kvvA4 VAL 18 HB -0.03 0.08 0.14 -0.04 2.12 2.27 2kvvA4 VAL 18 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 2kvvA4 VAL 18 HG23 -0.03 0.05 0.07 -0.04 0.95 1.01 2kvvA4 ARG 19 H -0.03 0.46 -0.15 -0.55 8.46 8.18 2kvvA4 ARG 19 HA -0.06 0.07 0.47 -0.75 4.34 4.06 2kvvA4 ARG 19 HB2 -0.08 0.02 0.11 -0.04 1.90 1.91 2kvvA4 ARG 19 HB3 -0.42 -0.04 -0.01 -0.04 1.80 1.30 2kvvA4 ARG 19 HG2 -0.09 0.21 0.01 -0.04 1.67 1.75 2kvvA4 ARG 19 HG3 -0.26 -0.11 -0.10 -0.04 1.67 1.17 2kvvA4 ARG 19 HD2 -0.26 -0.00 -0.01 -0.04 3.22 2.91 2kvvA4 ARG 19 HD3 -0.10 0.04 -0.06 -0.04 3.22 3.06 2kvvA4 THR 20 H 0.06 0.41 -0.11 -0.55 8.28 8.10 2kvvA4 THR 20 HA 0.15 0.13 0.57 -0.75 4.39 4.48 2kvvA4 THR 20 HB 0.08 -0.01 0.00 -0.04 4.32 4.36 2kvvA4 THR 20 HG23 0.23 -0.00 -0.05 -0.04 1.22 1.36 2kvvA4 GLY 21 H -0.02 0.43 -0.07 -0.55 8.43 8.23 2kvvA4 GLY 21 HA2 -0.10 0.04 0.32 -0.51 4.01 3.77 2kvvA4 GLY 21 HA3 -0.11 0.16 0.82 -0.51 4.01 4.37 2kvvA4 LEU 22 H 0.00 -0.03 -0.04 -0.55 8.37 7.76 2kvvA4 LEU 22 HA 0.00 0.15 0.50 -0.75 4.35 4.24 2kvvA4 LEU 22 HB2 0.05 -0.02 0.04 -0.04 1.64 1.66 2kvvA4 LEU 22 HB3 0.04 -0.14 0.15 -0.04 1.64 1.65 2kvvA4 LEU 22 HG 0.09 0.02 -0.01 -0.04 1.64 1.70 2kvvA4 LEU 22 HD13 0.04 0.02 -0.20 -0.04 0.93 0.74 2kvvA4 LEU 22 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 2kvvA4 GLY 23 H 0.00 0.11 0.19 -0.55 8.43 8.19 2kvvA4 GLY 23 HA2 -0.03 0.27 0.77 -0.51 4.01 4.52 2kvvA4 GLY 23 HA3 -0.03 0.08 0.32 -0.51 4.01 3.87 2kvvA4 ALA 24 H -0.04 0.26 0.15 -0.55 8.40 8.23 2kvvA4 ALA 24 HA -0.07 0.06 0.34 -0.75 4.34 3.92 2kvvA4 ALA 24 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 2kvvA4 ARG 25 H -0.05 0.13 -0.08 -0.55 8.46 7.91 2kvvA4 ARG 25 HA -0.08 0.11 0.35 -0.75 4.34 3.97 2kvvA4 ARG 25 HB2 -0.06 0.08 0.07 -0.04 1.90 1.95 2kvvA4 ARG 25 HB3 -0.05 0.00 0.09 -0.04 1.80 1.80 2kvvA4 ARG 25 HG2 -0.04 -0.12 -0.03 -0.04 1.67 1.43 2kvvA4 ARG 25 HG3 -0.06 0.07 -0.31 -0.04 1.67 1.33 2kvvA4 ARG 25 HD2 -0.04 0.04 -0.04 -0.04 3.22 3.14 2kvvA4 ARG 25 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 2kvvA4 GLN 26 H -0.06 0.06 -0.62 -0.55 8.47 7.30 2kvvA4 GLN 26 HA -0.14 0.17 0.55 -0.75 4.36 4.18 2kvvA4 GLN 26 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 2kvvA4 GLN 26 HB3 0.01 -0.05 0.24 -0.04 2.02 2.17 2kvvA4 GLN 26 HG2 0.13 -0.01 0.01 -0.04 2.40 2.48 2kvvA4 GLN 26 HG3 0.25 0.00 -0.21 -0.04 2.39 2.39 2kvvA4 GLN 26 HE21 0.20 0.01 -0.03 -0.04 6.97 7.12 2kvvA4 GLN 26 HE22 0.10 0.04 -0.01 -0.04 7.69 7.78 2kvvA4 ILE 27 H -0.06 0.57 0.12 -0.55 8.25 8.33 2kvvA4 ILE 27 HA -0.01 0.06 0.31 -0.75 4.18 3.79 2kvvA4 ILE 27 HB -0.11 0.03 0.10 -0.04 1.89 1.87 2kvvA4 ILE 27 HG12 0.06 0.01 -0.03 -0.04 1.49 1.49 2kvvA4 ILE 27 HG13 -0.01 0.18 0.04 -0.04 1.21 1.37 2kvvA4 ILE 27 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2kvvA4 ILE 27 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 2kvvA4 GLU 28 H -0.15 0.47 -0.15 -0.55 8.60 8.22 2kvvA4 GLU 28 HA -0.20 0.01 0.32 -0.75 4.29 3.67 2kvvA4 GLU 28 HB2 -0.11 0.01 0.03 -0.04 2.09 1.98 2kvvA4 GLU 28 HB3 -0.10 -0.01 0.09 -0.04 1.99 1.92 2kvvA4 GLU 28 HG2 -0.12 0.07 0.00 -0.04 2.34 2.25 2kvvA4 GLU 28 HG3 -0.14 0.07 -0.18 -0.04 2.34 2.05 2kvvA4 SER 29 H -0.28 0.28 -0.53 -0.55 8.46 7.38 2kvvA4 SER 29 HA -0.23 0.08 0.45 -0.75 4.49 4.04 2kvvA4 SER 29 HB2 -0.27 0.06 0.13 -0.04 3.95 3.83 2kvvA4 SER 29 HB3 -0.59 0.13 0.12 -0.04 3.93 3.55 2kvvA4 TYR 30 H -0.56 0.33 -0.13 -0.55 8.29 7.37 2kvvA4 TYR 30 HA -0.36 0.06 0.61 -0.75 4.56 4.11 2kvvA4 TYR 30 HB2 -1.57 0.11 0.12 -0.04 3.06 1.68 2kvvA4 TYR 30 HB3 -1.46 -0.07 0.04 -0.04 2.98 1.45 2kvvA4 TYR 30 HD2 -0.23 -0.06 -0.02 -0.04 7.15 6.79 2kvvA4 TYR 30 HE2 0.05 -0.03 -0.07 -0.04 6.85 6.76 2kvvA4 ARG 31 H -0.59 0.50 -0.12 -0.55 8.46 7.69 2kvvA4 ARG 31 HA -0.38 -0.01 0.37 -0.75 4.34 3.56 2kvvA4 ARG 31 HB2 -0.24 0.14 0.13 -0.04 1.90 1.89 2kvvA4 ARG 31 HB3 -0.14 -0.01 0.01 -0.04 1.80 1.62 2kvvA4 ARG 31 HG2 0.06 -0.03 -0.04 -0.04 1.67 1.61 2kvvA4 ARG 31 HG3 -0.56 0.13 -0.13 -0.04 1.67 1.07 2kvvA4 ARG 31 HD2 0.06 -0.08 -0.10 -0.04 3.22 3.06 2kvvA4 ARG 31 HD3 -0.12 -0.06 -0.18 -0.04 3.22 2.82 2kvvA4 GLN 32 H -0.18 0.25 -0.62 -0.55 8.47 7.37 2kvvA4 GLN 32 HA -0.01 0.14 0.66 -0.75 4.36 4.39 2kvvA4 GLN 32 HB2 -0.09 0.09 0.07 -0.04 2.15 2.19 2kvvA4 GLN 32 HB3 -0.04 -0.04 0.17 -0.04 2.02 2.07 2kvvA4 GLN 32 HG2 -0.11 0.27 0.03 -0.04 2.40 2.56 2kvvA4 GLN 32 HG3 -0.07 -0.06 0.01 -0.04 2.39 2.23 2kvvA4 GLN 32 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2kvvA4 GLN 32 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 2kvvA4 GLY 33 H -0.01 0.28 -0.60 -0.55 8.43 7.55 2kvvA4 GLY 33 HA2 0.05 0.15 0.72 -0.51 4.01 4.43 2kvvA4 GLY 33 HA3 0.03 -0.03 0.31 -0.51 4.01 3.81 2kvvA4 ALA 34 H 0.07 0.14 0.20 -0.55 8.40 8.27 2kvvA4 ALA 34 HA 0.06 0.08 0.29 -0.75 4.34 4.02 2kvvA4 ALA 34 HB3 -0.13 -0.01 0.09 -0.04 1.41 1.33 2kvvA4 TRP 35 H 0.42 0.38 -0.30 -0.55 7.97 7.92 2kvvA4 TRP 35 HA 0.06 -0.04 0.48 -0.75 4.62 4.37 2kvvA4 TRP 35 HB2 0.04 0.09 0.12 -0.04 3.23 3.43 2kvvA4 TRP 35 HB3 0.14 -0.02 -0.08 -0.04 3.23 3.22 2kvvA4 TRP 35 HD1 -0.06 -0.01 -0.11 -0.04 7.22 7.00 2kvvA4 TRP 35 HE1 0.31 -0.08 -0.09 -0.04 10.20 10.30 2kvvA4 TRP 35 HE3 -0.33 -0.16 -0.53 -0.04 7.59 6.53 2kvvA4 TRP 35 HZ2 0.00 -0.06 -0.06 -0.04 7.44 7.28 2kvvA4 TRP 35 HZ3 -0.96 0.04 -0.08 -0.04 7.13 6.09 2kvvA4 TRP 35 HH2 -0.28 0.02 -0.03 -0.04 7.19 6.85 2kvvA4 ILE 36 H 0.33 0.16 0.26 -0.55 8.25 8.45 2kvvA4 ILE 36 HA 0.19 0.21 0.83 -0.75 4.18 4.65 2kvvA4 ILE 36 HB 0.17 -0.13 0.15 -0.04 1.89 2.04 2kvvA4 ILE 36 HG12 0.14 0.06 -0.08 -0.04 1.49 1.56 2kvvA4 ILE 36 HG13 0.21 0.22 -0.12 -0.04 1.21 1.49 2kvvA4 ILE 36 HG23 0.01 0.05 0.00 -0.04 0.93 0.95 2kvvA4 ILE 36 HD13 0.14 -0.01 0.01 -0.04 0.88 0.97 2kvvA4 GLU 37 H -0.13 0.20 0.16 -0.55 8.60 8.29 2kvvA4 GLU 37 HA -1.38 0.23 0.52 -0.75 4.29 2.90 2kvvA4 GLU 37 HB2 -0.33 -0.01 0.10 -0.04 2.09 1.80 2kvvA4 GLU 37 HB3 -0.34 0.04 0.12 -0.04 1.99 1.76 2kvvA4 GLU 37 HG2 -0.08 0.00 0.14 -0.04 2.34 2.36 2kvvA4 GLU 37 HG3 -0.13 0.00 -0.03 -0.04 2.34 2.15 2kvvA4 GLY 38 H -0.38 0.62 0.34 -0.55 8.43 8.47 2kvvA4 GLY 38 HA2 -0.10 -0.03 0.37 -0.51 4.01 3.74 2kvvA4 GLY 38 HA3 -0.12 0.13 0.55 -0.51 4.01 4.07 2kvvA4 VAL 39 H -0.17 0.39 -0.85 -0.55 8.24 7.06 2kvvA4 VAL 39 HA -0.17 0.11 0.52 -0.75 4.13 3.85 2kvvA4 VAL 39 HB -0.15 -0.02 0.08 -0.04 2.12 1.98 2kvvA4 VAL 39 HG13 -0.48 -0.00 -0.07 -0.04 0.97 0.37 2kvvA4 VAL 39 HG23 -0.09 0.04 -0.01 -0.04 0.95 0.85 2kvvA4 HIS 40 H -0.13 0.65 0.19 -0.55 8.41 8.58 2kvvA4 HIS 40 HA -0.23 0.17 0.89 -0.75 4.63 4.70 2kvvA4 HIS 40 HB2 -0.19 -0.12 0.20 -0.04 3.26 3.11 2kvvA4 HIS 40 HB3 -0.84 -0.05 0.06 -0.04 3.20 2.33 2kvvA4 HIS 40 HD2 -0.06 -0.09 0.16 -0.04 6.97 6.94 2kvvA4 HIS 40 HE1 -0.06 0.03 -0.03 -0.04 7.75 7.64 2kvvA4 PHE 41 H -0.21 0.29 0.07 -0.55 8.34 7.95 2kvvA4 PHE 41 HA 0.02 0.08 0.55 -0.75 4.62 4.51 2kvvA4 PHE 41 HB2 -0.40 0.08 -0.09 -0.04 3.15 2.70 2kvvA4 PHE 41 HB3 -0.27 0.02 -0.16 -0.04 3.06 2.61 2kvvA4 PHE 41 HD2 -0.06 -0.02 -0.39 -0.04 7.28 6.77 2kvvA4 PHE 41 HE2 0.11 0.18 -0.39 -0.04 7.38 7.23 2kvvA4 PHE 41 HZ 0.09 0.06 -0.09 -0.04 7.32 7.34 2kvvA4 LYS 42 H 0.23 0.76 0.27 -0.55 8.42 9.12 2kvvA4 LYS 42 HA -0.10 0.04 0.99 -0.75 4.32 4.50 2kvvA4 LYS 42 HB2 -0.10 0.07 0.09 -0.04 1.87 1.89 2kvvA4 LYS 42 HB3 0.02 0.04 -0.08 -0.04 1.79 1.73 2kvvA4 LYS 42 HG2 0.14 0.03 -0.02 -0.04 1.46 1.56 2kvvA4 LYS 42 HG3 -0.01 -0.06 -0.26 -0.04 1.46 1.09 2kvvA4 LYS 42 HD2 -0.45 0.07 -0.08 -0.04 1.69 1.18 2kvvA4 LYS 42 HD3 -0.97 0.02 -0.09 -0.04 1.68 0.60 2kvvA4 LYS 42 HE2 -1.19 -0.05 -0.13 -0.04 2.99 1.58 2kvvA4 LYS 42 HE3 -0.70 -0.03 -0.14 -0.04 2.99 2.08 2kvvA4 ARG 43 H -0.02 0.14 0.18 -0.55 8.46 8.20 2kvvA4 ARG 43 HA 0.12 0.17 0.87 -0.75 4.34 4.75 2kvvA4 ARG 43 HB2 0.06 0.03 -0.07 -0.04 1.90 1.88 2kvvA4 ARG 43 HB3 0.06 -0.00 0.00 -0.04 1.80 1.82 2kvvA4 ARG 43 HG2 -0.02 -0.05 0.10 -0.04 1.67 1.67 2kvvA4 ARG 43 HG3 -0.00 -0.01 -0.16 -0.04 1.67 1.46 2kvvA4 ARG 43 HD2 0.02 0.02 -0.14 -0.04 3.22 3.08 2kvvA4 ARG 43 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.15 2kvvA4 VAL 44 H 0.14 0.57 0.13 -0.55 8.24 8.53 2kvvA4 VAL 44 HA -0.01 0.15 0.78 -0.75 4.13 4.30 2kvvA4 VAL 44 HB 0.34 -0.01 0.14 -0.04 2.12 2.56 2kvvA4 VAL 44 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.76 2kvvA4 VAL 44 HG23 -0.22 -0.00 -0.28 -0.04 0.95 0.41 2kvvA4 SER 45 H 0.01 0.21 -0.04 -0.55 8.46 8.09 2kvvA4 SER 45 HA 0.04 0.25 0.80 -0.75 4.49 4.83 2kvvA4 SER 45 HB2 0.02 -0.03 -0.00 -0.04 3.95 3.89 2kvvA4 SER 45 HB3 0.02 0.15 -0.16 -0.04 3.93 3.90 2kvvA4 PRO 46 HA 0.02 0.09 0.32 -0.51 4.44 4.37 2kvvA4 PRO 46 HB2 0.03 0.06 -0.01 -0.04 2.28 2.32 2kvvA4 PRO 46 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 2kvvA4 PRO 46 HG2 0.03 0.02 0.13 -0.04 2.03 2.18 2kvvA4 PRO 46 HG3 0.05 0.03 0.11 -0.04 2.03 2.18 2kvvA4 PRO 46 HD2 0.04 0.42 0.59 -0.04 3.68 4.69 2kvvA4 PRO 46 HD3 0.07 0.15 0.36 -0.04 3.65 4.19 2kvvA4 SER 47 H 0.02 0.15 -0.18 -0.55 8.46 7.89 2kvvA4 SER 47 HA 0.01 0.18 0.57 -0.75 4.49 4.49 2kvvA4 SER 47 HB2 0.01 0.05 0.08 -0.04 3.95 4.04 2kvvA4 SER 47 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 2kvvA4 GLY 48 H 0.00 0.27 -0.44 -0.55 8.43 7.72 2kvvA4 GLY 48 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2kvvA4 GLY 48 HA3 -0.01 0.13 0.39 -0.51 4.01 4.01 2kvvA4 GLU 49 H 0.00 0.02 -0.36 -0.55 8.60 7.72 2kvvA4 GLU 49 HA -0.00 0.23 0.43 -0.75 4.29 4.20 2kvvA4 GLU 49 HB2 0.00 0.02 0.16 -0.04 2.09 2.23 2kvvA4 GLU 49 HB3 0.00 0.08 -0.01 -0.04 1.99 2.03 2kvvA4 GLU 49 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 2kvvA4 GLU 49 HG3 0.01 -0.15 -0.15 -0.04 2.34 2.00 2kvvA4 LYS 50 H -0.00 0.05 -0.69 -0.55 8.42 7.22 2kvvA4 LYS 50 HA -0.00 0.01 0.26 -0.75 4.32 3.84 2kvvA4 LYS 50 HB2 -0.00 0.23 0.10 -0.04 1.87 2.16 2kvvA4 LYS 50 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.73 2kvvA4 LYS 50 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2kvvA4 LYS 50 HG3 -0.01 0.06 -0.29 -0.04 1.46 1.18 2kvvA4 LYS 50 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2kvvA4 LYS 50 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2kvvA4 LYS 50 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 2kvvA4 LYS 50 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.93 2kvvA4 THR 51 H 0.01 0.44 -0.82 -0.55 8.28 7.36 2kvvA4 THR 51 HA 0.01 0.11 0.45 -0.75 4.39 4.21 2kvvA4 THR 51 HB 0.01 -0.07 -0.04 -0.04 4.32 4.18 2kvvA4 THR 51 HG23 0.01 0.00 0.01 -0.04 1.22 1.21 2kvvA4 LEU 52 H 0.02 0.16 0.08 -0.55 8.37 8.09 2kvvA4 LEU 52 HA 0.03 0.12 0.14 -0.75 4.35 3.89 2kvvA4 LEU 52 HB2 0.03 0.00 0.09 -0.04 1.64 1.72 2kvvA4 LEU 52 HB3 0.04 0.01 0.15 -0.04 1.64 1.80 2kvvA4 LEU 52 HG 0.04 0.02 0.02 -0.04 1.64 1.69 2kvvA4 LEU 52 HD13 0.04 0.02 -0.07 -0.04 0.93 0.87 2kvvA4 LEU 52 HD23 0.02 -0.01 0.05 -0.04 0.89 0.91 2kvvA4 ARG 53 H 0.02 0.17 -1.14 -0.55 8.46 6.96 2kvvA4 ARG 53 HA 0.02 0.11 0.45 -0.75 4.34 4.17 2kvvA4 ARG 53 HB2 0.02 -0.06 0.12 -0.04 1.90 1.94 2kvvA4 ARG 53 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 2kvvA4 ARG 53 HG2 0.02 -0.10 -0.13 -0.04 1.67 1.42 2kvvA4 ARG 53 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 2kvvA4 ARG 53 HD2 0.02 0.04 -0.03 -0.04 3.22 3.20 2kvvA4 ARG 53 HD3 0.02 -0.01 -0.17 -0.04 3.22 3.02 2kvvA4 GLY 54 H 0.04 0.51 0.26 -0.55 8.43 8.69 2kvvA4 GLY 54 HA2 0.05 -0.00 0.44 -0.51 4.01 3.99 2kvvA4 GLY 54 HA3 0.06 0.14 0.44 -0.51 4.01 4.14 2kvvA4 THR 55 H 0.13 0.54 0.35 -0.55 8.28 8.75 2kvvA4 THR 55 HA 0.03 0.09 0.67 -0.75 4.39 4.42 2kvvA4 THR 55 HB 0.38 0.03 0.09 -0.04 4.32 4.78 2kvvA4 THR 55 HG23 -0.41 -0.01 -0.10 -0.04 1.22 0.66 2kvvA4 THR 56 H -0.02 0.13 0.18 -0.55 8.28 8.02 2kvvA4 THR 56 HA 0.16 0.27 1.03 -0.75 4.39 5.10 2kvvA4 THR 56 HB 0.01 -0.09 0.19 -0.04 4.32 4.39 2kvvA4 THR 56 HG23 -0.07 0.01 -0.20 -0.04 1.22 0.92 2kvvA4 TRP 57 H 0.41 0.51 0.18 -0.55 7.97 8.52 2kvvA4 TRP 57 HA 0.22 0.11 0.71 -0.75 4.62 4.91 2kvvA4 TRP 57 HB2 0.06 0.02 0.02 -0.04 3.23 3.28 2kvvA4 TRP 57 HB3 0.30 0.00 -0.07 -0.04 3.23 3.42 2kvvA4 TRP 57 HD1 -0.00 0.12 -0.26 -0.04 7.22 7.04 2kvvA4 TRP 57 HE1 0.00 0.01 -0.10 -0.04 10.20 10.08 2kvvA4 TRP 57 HE3 0.26 -0.05 -0.39 -0.04 7.59 7.37 2kvvA4 TRP 57 HZ2 0.02 0.02 -0.06 -0.04 7.44 7.39 2kvvA4 TRP 57 HZ3 0.13 0.14 -0.14 -0.04 7.13 7.23 2kvvA4 TRP 57 HH2 0.06 0.03 -0.04 -0.04 7.19 7.19 2kvvA4 TYR 58 H 0.57 0.67 0.40 -0.55 8.29 9.39 2kvvA4 TYR 58 HA 0.28 0.14 0.85 -0.75 4.56 5.07 2kvvA4 TYR 58 HB2 0.19 -0.02 0.03 -0.04 3.06 3.21 2kvvA4 TYR 58 HB3 0.13 0.06 -0.02 -0.04 2.98 3.11 2kvvA4 TYR 58 HD2 0.23 0.05 0.04 -0.04 7.15 7.43 2kvvA4 TYR 58 HE2 0.20 -0.00 0.01 -0.04 6.85 7.01 2kvvA4 ASN 59 H 0.12 0.67 0.21 -0.55 8.53 8.99 2kvvA4 ASN 59 HA -0.26 0.14 0.59 -0.75 4.76 4.47 2kvvA4 ASN 59 HB2 -0.15 0.02 0.25 -0.04 2.88 2.97 2kvvA4 ASN 59 HB3 -0.32 -0.03 0.07 -0.04 2.79 2.47 2kvvA4 ASN 59 HD21 -0.15 0.06 -0.05 -0.04 7.03 6.85 2kvvA4 ASN 59 HD22 0.19 0.06 -0.29 -0.04 7.74 7.66 2kvvA4 TYR 60 H 0.04 0.47 0.34 -0.55 8.29 8.59 2kvvA4 TYR 60 HA -0.01 -0.03 0.38 -0.75 4.56 4.14 2kvvA4 TYR 60 HB2 0.02 -0.03 0.03 -0.04 3.06 3.04 2kvvA4 TYR 60 HB3 -0.08 0.14 0.13 -0.04 2.98 3.13 2kvvA4 TYR 60 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 2kvvA4 TYR 60 HE2 0.01 0.05 -0.15 -0.04 6.85 6.72 2kvvA4 PRO 61 HA -0.28 0.08 0.39 -0.51 4.44 4.12 2kvvA4 PRO 61 HB2 -0.17 0.07 -0.02 -0.04 2.28 2.12 2kvvA4 PRO 61 HB3 -0.13 0.11 0.16 -0.04 2.02 2.12 2kvvA4 PRO 61 HG2 -0.35 0.04 0.01 -0.04 2.03 1.70 2kvvA4 PRO 61 HG3 -0.31 -0.03 0.17 -0.04 2.03 1.82 2kvvA4 PRO 61 HD2 -0.28 0.08 0.18 -0.04 3.68 3.62 2kvvA4 PRO 61 HD3 -0.06 0.09 0.27 -0.04 3.65 3.92 2kvvA4 GLU 62 H -0.20 0.17 -0.60 -0.55 8.60 7.43 2kvvA4 GLU 62 HA -0.09 0.14 0.70 -0.75 4.29 4.29 2kvvA4 GLU 62 HB2 -0.18 0.05 0.21 -0.04 2.09 2.13 2kvvA4 GLU 62 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 2kvvA4 GLU 62 HG2 -0.19 -0.10 -0.05 -0.04 2.34 1.96 2kvvA4 GLU 62 HG3 -0.30 0.39 0.14 -0.04 2.34 2.52 2kvvA4 ILE 63 H -0.14 0.61 0.18 -0.55 8.25 8.35 2kvvA4 ILE 63 HA -0.11 0.06 0.49 -0.75 4.18 3.86 2kvvA4 ILE 63 HB 0.00 0.00 0.13 -0.04 1.89 1.98 2kvvA4 ILE 63 HG12 -0.92 -0.03 0.01 -0.04 1.49 0.51 2kvvA4 ILE 63 HG13 -0.25 0.26 0.10 -0.04 1.21 1.28 2kvvA4 ILE 63 HG23 0.27 -0.01 -0.12 -0.04 0.93 1.03 2kvvA4 ILE 63 HD13 0.19 -0.03 -0.12 -0.04 0.88 0.88 2kvvA4 ASN 64 H -0.27 0.66 0.09 -0.55 8.53 8.46 2kvvA4 ASN 64 HA -0.09 0.03 0.45 -0.75 4.76 4.41 2kvvA4 ASN 64 HB2 -0.89 -0.01 0.07 -0.04 2.88 2.01 2kvvA4 ASN 64 HB3 -0.53 0.03 0.05 -0.04 2.79 2.30 2kvvA4 ASN 64 HD21 -0.28 -0.01 -0.07 -0.04 7.03 6.63 2kvvA4 ASN 64 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 2kvvA4 LYS 65 H -0.14 0.23 -0.44 -0.55 8.42 7.51 2kvvA4 LYS 65 HA -0.04 0.02 0.38 -0.75 4.32 3.92 2kvvA4 LYS 65 HB2 -0.06 0.03 0.18 -0.04 1.87 1.98 2kvvA4 LYS 65 HB3 -0.04 0.08 0.24 -0.04 1.79 2.03 2kvvA4 LYS 65 HG2 0.05 0.02 -0.22 -0.04 1.46 1.26 2kvvA4 LYS 65 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 2kvvA4 LYS 65 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 2kvvA4 LYS 65 HD3 -0.04 0.03 0.06 -0.04 1.68 1.69 2kvvA4 LYS 65 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2kvvA4 LYS 65 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2kvvA4 PHE 66 H 0.12 0.48 -0.31 -0.55 8.34 8.09 2kvvA4 PHE 66 HA -0.00 0.02 0.44 -0.75 4.62 4.32 2kvvA4 PHE 66 HB2 -0.02 0.07 0.15 -0.04 3.15 3.31 2kvvA4 PHE 66 HB3 -0.03 0.11 0.23 -0.04 3.06 3.33 2kvvA4 PHE 66 HD2 -0.03 0.02 -0.03 -0.04 7.28 7.19 2kvvA4 PHE 66 HE2 -0.13 -0.01 -0.01 -0.04 7.38 7.18 2kvvA4 PHE 66 HZ 0.09 -0.01 -0.00 -0.04 7.32 7.35 2kvvA4 ILE 67 H 0.10 0.59 -0.07 -0.55 8.25 8.33 2kvvA4 ILE 67 HA -0.12 -0.02 0.45 -0.75 4.18 3.74 2kvvA4 ILE 67 HB 0.01 0.13 0.21 -0.04 1.89 2.19 2kvvA4 ILE 67 HG12 0.05 -0.08 0.02 -0.04 1.49 1.45 2kvvA4 ILE 67 HG13 0.14 0.28 0.12 -0.04 1.21 1.70 2kvvA4 ILE 67 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2kvvA4 ILE 67 HD13 0.06 -0.03 -0.06 -0.04 0.88 0.81 2kvvA4 ARG 68 H -0.03 0.70 -0.03 -0.55 8.46 8.55 2kvvA4 ARG 68 HA -0.02 -0.05 0.37 -0.75 4.34 3.88 2kvvA4 ARG 68 HB2 -0.03 0.06 0.04 -0.04 1.90 1.93 2kvvA4 ARG 68 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.74 2kvvA4 ARG 68 HG2 -0.01 0.23 0.09 -0.04 1.67 1.94 2kvvA4 ARG 68 HG3 0.00 -0.06 -0.05 -0.04 1.67 1.52 2kvvA4 ARG 68 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 2kvvA4 ARG 68 HD3 0.02 -0.06 -0.06 -0.04 3.22 3.07 2kvvA4 ASP 69 H -0.08 0.34 -0.50 -0.55 8.40 7.60 2kvvA4 ASP 69 HA -0.05 0.01 0.43 -0.75 4.63 4.26 2kvvA4 ASP 69 HB2 -0.04 0.17 0.15 -0.04 2.71 2.95 2kvvA4 ASP 69 HB3 -0.17 0.08 0.21 -0.04 2.70 2.77 2kvvA4 SER 70 H -0.23 0.37 -0.03 -0.55 8.46 8.02 2kvvA4 SER 70 HA -0.11 0.09 0.56 -0.75 4.49 4.28 2kvvA4 SER 70 HB2 -0.28 -0.03 0.09 -0.04 3.95 3.69 2kvvA4 SER 70 HB3 -0.26 -0.01 0.18 -0.04 3.93 3.80 2kvvA4 LEU 71 H -0.10 0.44 0.13 -0.55 8.37 8.29 2kvvA4 LEU 71 HA -0.04 0.02 0.35 -0.75 4.35 3.93 2kvvA4 LEU 71 HB2 -0.00 0.18 0.14 -0.04 1.64 1.92 2kvvA4 LEU 71 HB3 0.05 -0.08 0.02 -0.04 1.64 1.58 2kvvA4 LEU 71 HG 0.01 -0.02 0.04 -0.04 1.64 1.62 2kvvA4 LEU 71 HD13 -0.06 -0.02 0.11 -0.04 0.93 0.92 2kvvA4 LEU 71 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 2kvvA4 GLU 72 H -0.03 0.19 -0.15 -0.55 8.60 8.06 2kvvA4 GLU 72 HA -0.03 0.13 0.27 -0.75 4.29 3.91 2kvvA4 GLU 72 HB2 -0.04 0.14 -0.09 -0.04 2.09 2.06 2kvvA4 GLU 72 HB3 -0.03 -0.12 0.13 -0.04 1.99 1.93 2kvvA4 GLU 72 HG2 -0.04 0.08 -0.05 -0.04 2.34 2.29 2kvvA4 GLU 72 HG3 -0.05 0.08 -0.69 -0.04 2.34 1.64 2kvvA4 HIS 73 H 0.07 -0.06 -0.54 -0.55 8.41 7.34 2kvvA4 HIS 73 HA -0.06 0.04 0.46 -0.75 4.63 4.31 2kvvA4 HIS 73 HB2 -0.02 -0.01 -0.01 -0.04 3.26 3.18 2kvvA4 HIS 73 HB3 -0.06 0.03 -0.04 -0.04 3.20 3.09 2kvvA4 HIS 73 HD2 0.03 -0.03 -0.02 -0.04 6.97 6.91 2kvvA4 HIS 73 HE1 0.09 -0.03 0.01 -0.04 7.75 7.77 2kvvA4 HIS 74 H 0.29 0.04 0.14 -0.55 8.41 8.34 2kvvA4 HIS 74 HA -0.22 0.04 0.27 -0.75 4.63 3.97 2kvvA4 HIS 74 HB2 -0.06 -0.04 0.12 -0.04 3.26 3.24 2kvvA4 HIS 74 HB3 -0.01 -0.00 0.15 -0.04 3.20 3.29 2kvvA4 HIS 74 HD2 0.14 -0.02 0.03 -0.04 6.97 7.08 2kvvA4 HIS 74 HE1 -0.10 -0.05 -0.04 -0.04 7.75 7.52 2kvvA4 HIS 75 H -0.16 0.03 0.13 -0.55 8.41 7.87 2kvvA4 HIS 75 HA -0.04 0.06 0.36 -0.75 4.63 4.25 2kvvA4 HIS 75 HB2 0.07 -0.04 0.07 -0.04 3.26 3.33 2kvvA4 HIS 75 HB3 0.06 0.05 0.04 -0.04 3.20 3.30 2kvvA4 HIS 75 HD2 0.04 0.02 0.02 -0.04 6.97 7.00 2kvvA4 HIS 75 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74 2kvvA4 HIS 76 H 0.16 0.10 0.18 -0.55 8.41 8.30 2kvvA4 HIS 76 HA 0.03 0.12 0.65 -0.75 4.63 4.68 2kvvA4 HIS 76 HB2 0.00 -0.01 0.05 -0.04 3.26 3.27 2kvvA4 HIS 76 HB3 -0.01 0.02 0.02 -0.04 3.20 3.19 2kvvA4 HIS 76 HD2 -0.06 -0.05 0.02 -0.04 6.97 6.83 2kvvA4 HIS 76 HE1 -0.39 -0.07 -0.05 -0.04 7.75 7.21 2kvvA4 HIS 77 H 0.25 0.15 0.15 -0.55 8.41 8.42 2kvvA4 HIS 77 HA 0.11 0.12 0.81 -0.75 4.63 4.91 2kvvA4 HIS 77 HB2 0.08 0.03 0.02 -0.04 3.26 3.35 2kvvA4 HIS 77 HB3 0.08 -0.00 0.09 -0.04 3.20 3.33 2kvvA4 HIS 77 HD2 0.04 0.01 0.00 -0.04 6.97 6.97 2kvvA4 HIS 77 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.66 2kvvA4 HIS 78 H -0.41 0.13 0.06 -0.55 8.41 7.64 2kvvA4 HIS 78 HA -0.11 0.08 0.19 -0.75 4.63 4.05 2kvvA4 HIS 78 HB2 -0.01 0.23 -0.06 -0.04 3.26 3.38 2kvvA4 HIS 78 HB3 -0.05 0.03 -0.14 -0.04 3.20 3.00 2kvvA4 HIS 78 HD2 0.01 0.01 0.05 -0.04 6.97 6.99 2kvvA4 HIS 78 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67