============================================================================= 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 12.352 -13.834 8.850 -99.200 -91.000 TRP 10 1.040 11.033 -22.877 13.265 -99.200 -91.000 TRP6 10 1.020 11.815 -24.357 11.602 -99.200 -91.000 TYR 30 0.840 -0.056 -37.571 9.171 -99.200 -91.000 TRP 35 1.040 5.669 -34.480 10.054 -99.200 -91.000 TRP6 35 1.020 3.481 -34.079 9.279 -99.200 -91.000 HIS 40 0.900 5.708 -30.193 5.029 -99.200 -91.000 PHE 41 1.000 11.433 -33.541 9.417 -99.200 -91.000 TRP 57 1.040 13.901 -27.873 17.621 -99.200 -91.000 TRP6 57 1.020 13.007 -26.609 19.400 -99.200 -91.000 TYR 58 0.840 8.630 -32.994 13.970 -99.200 -91.000 TYR 60 0.840 0.113 -25.076 14.815 -99.200 -91.000 PHE 66 1.000 -0.458 -34.212 5.149 -99.200 -91.000 HIS 73 0.900 -15.970 -32.262 2.569 -99.200 -91.000 HIS 74 0.900 -9.109 -31.972 -1.721 -99.200 -91.000 HIS 75 0.900 -13.677 -39.302 -5.700 -99.200 -91.000 HIS 76 0.900 -7.400 -37.880 -2.150 -99.200 -91.000 HIS 77 0.900 -7.226 -43.637 -5.435 -99.200 -91.000 HIS 78 0.900 -8.578 -42.275 -10.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA1 MET 1 HA -0.02 -0.12 0.17 -0.75 4.52 3.80 2kvvA1 MET 1 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 2kvvA1 MET 1 HB3 -0.02 -0.05 -0.11 -0.04 2.03 1.81 2kvvA1 MET 1 HG2 -0.01 0.01 0.02 -0.04 2.63 2.60 2kvvA1 MET 1 HG3 -0.01 0.00 -0.01 -0.04 2.56 2.49 2kvvA1 MET 1 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.05 2kvvA1 ALA 2 H -0.02 0.07 0.06 -0.55 8.40 7.97 2kvvA1 ALA 2 HA -0.01 0.16 0.66 -0.75 4.34 4.39 2kvvA1 ALA 2 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2kvvA1 GLN 3 H -0.04 0.12 0.06 -0.55 8.47 8.06 2kvvA1 GLN 3 HA -0.03 0.10 0.37 -0.75 4.36 4.04 2kvvA1 GLN 3 HB2 -0.02 0.19 -0.12 -0.04 2.15 2.16 2kvvA1 GLN 3 HB3 -0.03 -0.06 -0.09 -0.04 2.02 1.80 2kvvA1 GLN 3 HG2 -0.04 0.02 -0.39 -0.04 2.40 1.96 2kvvA1 GLN 3 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 2kvvA1 GLN 3 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2kvvA1 GLN 3 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.61 2kvvA1 ILE 4 H -0.06 0.18 0.02 -0.55 8.25 7.84 2kvvA1 ILE 4 HA -0.20 0.08 0.50 -0.75 4.18 3.81 2kvvA1 ILE 4 HB -0.11 -0.00 0.18 -0.04 1.89 1.92 2kvvA1 ILE 4 HG12 -0.05 -0.03 0.03 -0.04 1.49 1.40 2kvvA1 ILE 4 HG13 -0.03 0.03 0.02 -0.04 1.21 1.18 2kvvA1 ILE 4 HG23 -0.49 0.00 -0.09 -0.04 0.93 0.31 2kvvA1 ILE 4 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 2kvvA1 ILE 5 H -0.20 0.32 0.31 -0.55 8.25 8.13 2kvvA1 ILE 5 HA -0.13 0.12 0.81 -0.75 4.18 4.22 2kvvA1 ILE 5 HB -0.08 -0.00 0.09 -0.04 1.89 1.86 2kvvA1 ILE 5 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.30 2kvvA1 ILE 5 HG13 -0.07 0.13 -0.18 -0.04 1.21 1.05 2kvvA1 ILE 5 HG23 0.01 0.00 -0.09 -0.04 0.93 0.82 2kvvA1 ILE 5 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 2kvvA1 PHE 6 H 0.12 0.17 0.14 -0.55 8.34 8.22 2kvvA1 PHE 6 HA 0.05 0.18 0.84 -0.75 4.62 4.93 2kvvA1 PHE 6 HB2 0.07 -0.02 0.01 -0.04 3.15 3.17 2kvvA1 PHE 6 HB3 0.10 0.04 -0.08 -0.04 3.06 3.08 2kvvA1 PHE 6 HD2 0.04 -0.01 -0.03 -0.04 7.28 7.24 2kvvA1 PHE 6 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 2kvvA1 PHE 6 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2kvvA1 ASN 7 H 0.18 0.20 0.09 -0.55 8.53 8.46 2kvvA1 ASN 7 HA 0.09 0.10 0.66 -0.75 4.76 4.85 2kvvA1 ASN 7 HB2 0.02 0.04 0.22 -0.04 2.88 3.12 2kvvA1 ASN 7 HB3 -0.01 -0.06 0.11 -0.04 2.79 2.79 2kvvA1 ASN 7 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 2kvvA1 ASN 7 HD22 0.01 0.06 -0.01 -0.04 7.74 7.75 2kvvA1 GLU 8 H 0.15 0.35 0.17 -0.55 8.60 8.72 2kvvA1 GLU 8 HA 0.55 0.19 0.64 -0.75 4.29 4.91 2kvvA1 GLU 8 HB2 0.21 0.00 0.20 -0.04 2.09 2.47 2kvvA1 GLU 8 HB3 0.20 0.03 0.01 -0.04 1.99 2.19 2kvvA1 GLU 8 HG2 0.13 0.08 0.12 -0.04 2.34 2.64 2kvvA1 GLU 8 HG3 0.13 -0.01 -0.02 -0.04 2.34 2.40 2kvvA1 GLU 9 H 0.02 0.08 -0.60 -0.55 8.60 7.55 2kvvA1 GLU 9 HA 0.09 0.18 0.55 -0.75 4.29 4.37 2kvvA1 GLU 9 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 2kvvA1 GLU 9 HB3 0.06 -0.03 0.23 -0.04 1.99 2.20 2kvvA1 GLU 9 HG2 0.04 -0.05 -0.02 -0.04 2.34 2.28 2kvvA1 GLU 9 HG3 0.06 0.02 0.03 -0.04 2.34 2.40 2kvvA1 TRP 10 H 0.43 0.56 -0.48 -0.55 7.97 7.93 2kvvA1 TRP 10 HA 0.24 0.32 0.75 -0.75 4.62 5.17 2kvvA1 TRP 10 HB2 0.08 0.03 0.06 -0.04 3.23 3.35 2kvvA1 TRP 10 HB3 0.29 -0.05 -0.10 -0.04 3.23 3.33 2kvvA1 TRP 10 HD1 0.02 -0.03 -0.10 -0.04 7.22 7.07 2kvvA1 TRP 10 HE1 0.01 0.06 -0.02 -0.04 10.20 10.20 2kvvA1 TRP 10 HE3 0.20 0.00 -0.24 -0.04 7.59 7.51 2kvvA1 TRP 10 HZ2 0.00 0.01 -0.07 -0.04 7.44 7.34 2kvvA1 TRP 10 HZ3 0.09 -0.09 -0.11 -0.04 7.13 6.97 2kvvA1 TRP 10 HH2 0.01 0.04 -0.15 -0.04 7.19 7.05 2kvvA1 MET 11 H 0.45 0.50 0.28 -0.55 8.47 9.15 2kvvA1 MET 11 HA 0.32 0.12 0.77 -0.75 4.52 4.97 2kvvA1 MET 11 HB2 0.10 -0.11 -0.02 -0.04 2.15 2.08 2kvvA1 MET 11 HB3 0.18 0.12 -0.25 -0.04 2.03 2.04 2kvvA1 MET 11 HG2 0.22 0.15 -0.02 -0.04 2.63 2.94 2kvvA1 MET 11 HG3 0.20 -0.04 -0.10 -0.04 2.56 2.58 2kvvA1 MET 11 HE3 -0.04 0.04 -0.14 -0.04 2.10 1.92 2kvvA1 VAL 12 H -0.32 0.13 0.15 -0.55 8.24 7.65 2kvvA1 VAL 12 HA -0.36 0.37 0.59 -0.75 4.13 3.98 2kvvA1 VAL 12 HB -0.29 -0.07 0.22 -0.04 2.12 1.93 2kvvA1 VAL 12 HG13 -1.11 0.05 0.02 -0.04 0.97 -0.11 2kvvA1 VAL 12 HG23 -0.18 -0.07 -0.01 -0.04 0.95 0.66 2kvvA1 GLU 13 H 0.01 0.23 0.22 -0.55 8.60 8.51 2kvvA1 GLU 13 HA 0.14 0.12 0.34 -0.75 4.29 4.14 2kvvA1 GLU 13 HB2 0.17 0.10 0.18 -0.04 2.09 2.50 2kvvA1 GLU 13 HB3 0.02 -0.07 0.19 -0.04 1.99 2.10 2kvvA1 GLU 13 HG2 -0.03 -0.03 -0.21 -0.04 2.34 2.03 2kvvA1 GLU 13 HG3 -0.05 0.03 0.01 -0.04 2.34 2.28 2kvvA1 LYS 14 H -0.02 0.12 -0.01 -0.55 8.42 7.96 2kvvA1 LYS 14 HA -0.01 0.08 0.36 -0.75 4.32 4.00 2kvvA1 LYS 14 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 2kvvA1 LYS 14 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.76 2kvvA1 LYS 14 HG2 -0.01 0.00 0.06 -0.04 1.46 1.47 2kvvA1 LYS 14 HG3 -0.02 0.03 0.01 -0.04 1.46 1.45 2kvvA1 LYS 14 HD2 -0.01 0.00 -0.41 -0.04 1.69 1.23 2kvvA1 LYS 14 HD3 -0.01 0.05 -0.07 -0.04 1.68 1.61 2kvvA1 LYS 14 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 2kvvA1 LYS 14 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.81 2kvvA1 ALA 15 H -0.02 0.00 -0.40 -0.55 8.40 7.43 2kvvA1 ALA 15 HA 0.01 0.13 0.49 -0.75 4.34 4.21 2kvvA1 ALA 15 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2kvvA1 LEU 16 H 0.06 0.59 -0.19 -0.55 8.37 8.28 2kvvA1 LEU 16 HA 0.13 0.03 0.28 -0.75 4.35 4.05 2kvvA1 LEU 16 HB2 0.19 0.16 -0.01 -0.04 1.64 1.94 2kvvA1 LEU 16 HB3 0.04 0.06 0.10 -0.04 1.64 1.79 2kvvA1 LEU 16 HG 0.11 -0.01 -0.09 -0.04 1.64 1.61 2kvvA1 LEU 16 HD13 0.14 -0.02 -0.28 -0.04 0.93 0.73 2kvvA1 LEU 16 HD23 0.23 -0.00 -0.07 -0.04 0.89 1.01 2kvvA1 MET 17 H 0.02 0.49 -0.15 -0.55 8.47 8.29 2kvvA1 MET 17 HA 0.04 -0.09 0.29 -0.75 4.52 4.01 2kvvA1 MET 17 HB2 -0.01 0.37 -0.07 -0.04 2.15 2.40 2kvvA1 MET 17 HB3 -0.02 -0.08 -0.09 -0.04 2.03 1.80 2kvvA1 MET 17 HG2 -0.00 0.10 0.10 -0.04 2.63 2.79 2kvvA1 MET 17 HG3 0.00 0.09 -0.12 -0.04 2.56 2.49 2kvvA1 MET 17 HE3 -0.04 -0.03 -0.16 -0.04 2.10 1.83 2kvvA1 VAL 18 H 0.03 0.24 -0.49 -0.55 8.24 7.47 2kvvA1 VAL 18 HA 0.03 0.09 0.51 -0.75 4.13 4.00 2kvvA1 VAL 18 HB 0.02 0.12 0.15 -0.04 2.12 2.37 2kvvA1 VAL 18 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 2kvvA1 VAL 18 HG23 0.01 0.05 0.07 -0.04 0.95 1.03 2kvvA1 ARG 19 H 0.06 0.43 -0.03 -0.55 8.46 8.37 2kvvA1 ARG 19 HA 0.02 0.06 0.43 -0.75 4.34 4.09 2kvvA1 ARG 19 HB2 0.11 0.01 0.10 -0.04 1.90 2.08 2kvvA1 ARG 19 HB3 -0.23 -0.04 0.03 -0.04 1.80 1.53 2kvvA1 ARG 19 HG2 0.01 0.14 0.06 -0.04 1.67 1.83 2kvvA1 ARG 19 HG3 -0.03 -0.09 -0.08 -0.04 1.67 1.43 2kvvA1 ARG 19 HD2 -0.07 0.04 -0.00 -0.04 3.22 3.14 2kvvA1 ARG 19 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2kvvA1 THR 20 H 0.15 0.45 -0.16 -0.55 8.28 8.18 2kvvA1 THR 20 HA 0.22 0.14 0.68 -0.75 4.39 4.69 2kvvA1 THR 20 HB 0.11 -0.02 -0.03 -0.04 4.32 4.34 2kvvA1 THR 20 HG23 0.15 -0.01 -0.06 -0.04 1.22 1.25 2kvvA1 GLY 21 H 0.08 0.31 -0.14 -0.55 8.43 8.14 2kvvA1 GLY 21 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 2kvvA1 GLY 21 HA3 0.05 0.13 0.76 -0.51 4.01 4.43 2kvvA1 LEU 22 H 0.06 -0.00 0.01 -0.55 8.37 7.89 2kvvA1 LEU 22 HA 0.02 0.16 0.62 -0.75 4.35 4.39 2kvvA1 LEU 22 HB2 0.06 -0.03 -0.01 -0.04 1.64 1.62 2kvvA1 LEU 22 HB3 -0.01 -0.08 0.07 -0.04 1.64 1.58 2kvvA1 LEU 22 HG 0.09 0.01 -0.04 -0.04 1.64 1.66 2kvvA1 LEU 22 HD13 0.10 0.01 -0.31 -0.04 0.93 0.69 2kvvA1 LEU 22 HD23 0.27 -0.01 -0.10 -0.04 0.89 1.01 2kvvA1 GLY 23 H -0.05 0.11 0.17 -0.55 8.43 8.11 2kvvA1 GLY 23 HA2 -0.04 0.29 0.90 -0.51 4.01 4.65 2kvvA1 GLY 23 HA3 -0.06 0.05 0.34 -0.51 4.01 3.83 2kvvA1 ALA 24 H -0.06 0.26 0.14 -0.55 8.40 8.19 2kvvA1 ALA 24 HA -0.10 0.08 0.30 -0.75 4.34 3.87 2kvvA1 ALA 24 HB3 -0.06 0.04 0.09 -0.04 1.41 1.45 2kvvA1 ARG 25 H -0.09 0.11 -0.17 -0.55 8.46 7.75 2kvvA1 ARG 25 HA -0.12 0.11 0.39 -0.75 4.34 3.98 2kvvA1 ARG 25 HB2 -0.08 0.03 0.08 -0.04 1.90 1.90 2kvvA1 ARG 25 HB3 -0.10 -0.02 0.05 -0.04 1.80 1.69 2kvvA1 ARG 25 HG2 -0.12 0.02 -0.20 -0.04 1.67 1.32 2kvvA1 ARG 25 HG3 -0.09 0.02 0.03 -0.04 1.67 1.59 2kvvA1 ARG 25 HD2 -0.07 0.05 -0.03 -0.04 3.22 3.13 2kvvA1 ARG 25 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.12 2kvvA1 GLN 26 H -0.17 0.09 -0.23 -0.55 8.47 7.62 2kvvA1 GLN 26 HA -0.38 0.12 0.42 -0.75 4.36 3.76 2kvvA1 GLN 26 HB2 -0.19 -0.02 0.12 -0.04 2.15 2.02 2kvvA1 GLN 26 HB3 -0.21 -0.00 0.12 -0.04 2.02 1.89 2kvvA1 GLN 26 HG2 -0.76 0.00 -0.06 -0.04 2.40 1.54 2kvvA1 GLN 26 HG3 -0.40 0.03 0.05 -0.04 2.39 2.03 2kvvA1 GLN 26 HE21 0.23 -0.00 -0.03 -0.04 6.97 7.13 2kvvA1 GLN 26 HE22 0.10 0.07 -0.03 -0.04 7.69 7.79 2kvvA1 ILE 27 H -0.26 0.43 -0.18 -0.55 8.25 7.70 2kvvA1 ILE 27 HA -0.54 0.07 0.44 -0.75 4.18 3.39 2kvvA1 ILE 27 HB -0.23 0.07 0.08 -0.04 1.89 1.76 2kvvA1 ILE 27 HG12 -0.11 0.00 -0.09 -0.04 1.49 1.25 2kvvA1 ILE 27 HG13 -0.14 0.20 -0.08 -0.04 1.21 1.15 2kvvA1 ILE 27 HG23 -0.45 -0.00 -0.11 -0.04 0.93 0.32 2kvvA1 ILE 27 HD13 -0.08 -0.02 -0.18 -0.04 0.88 0.55 2kvvA1 GLU 28 H -0.24 0.58 -0.05 -0.55 8.60 8.34 2kvvA1 GLU 28 HA -0.18 0.04 0.44 -0.75 4.29 3.83 2kvvA1 GLU 28 HB2 -0.09 0.00 0.05 -0.04 2.09 2.01 2kvvA1 GLU 28 HB3 -0.12 0.01 0.12 -0.04 1.99 1.96 2kvvA1 GLU 28 HG2 -0.15 0.05 0.25 -0.04 2.34 2.46 2kvvA1 GLU 28 HG3 -0.13 0.06 -0.11 -0.04 2.34 2.12 2kvvA1 SER 29 H -0.27 0.46 -0.22 -0.55 8.46 7.89 2kvvA1 SER 29 HA -0.13 0.06 0.46 -0.75 4.49 4.13 2kvvA1 SER 29 HB2 -0.20 0.01 0.11 -0.04 3.95 3.84 2kvvA1 SER 29 HB3 -0.41 0.10 0.14 -0.04 3.93 3.71 2kvvA1 TYR 30 H -0.51 0.41 -0.27 -0.55 8.29 7.38 2kvvA1 TYR 30 HA -0.25 0.02 0.54 -0.75 4.56 4.11 2kvvA1 TYR 30 HB2 -1.37 0.15 0.21 -0.04 3.06 2.01 2kvvA1 TYR 30 HB3 -1.47 -0.13 0.05 -0.04 2.98 1.39 2kvvA1 TYR 30 HD2 -0.52 -0.06 -0.03 -0.04 7.15 6.50 2kvvA1 TYR 30 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.80 2kvvA1 ARG 31 H -0.30 0.51 -0.19 -0.55 8.46 7.93 2kvvA1 ARG 31 HA 0.24 0.05 0.55 -0.75 4.34 4.42 2kvvA1 ARG 31 HB2 -0.07 0.11 0.15 -0.04 1.90 2.05 2kvvA1 ARG 31 HB3 0.09 -0.02 0.07 -0.04 1.80 1.91 2kvvA1 ARG 31 HG2 0.19 -0.05 -0.02 -0.04 1.67 1.75 2kvvA1 ARG 31 HG3 -0.36 0.22 -0.01 -0.04 1.67 1.47 2kvvA1 ARG 31 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 2kvvA1 ARG 31 HD3 0.05 -0.07 -0.09 -0.04 3.22 3.08 2kvvA1 GLN 32 H -0.04 0.30 -0.48 -0.55 8.47 7.70 2kvvA1 GLN 32 HA 0.04 0.09 0.67 -0.75 4.36 4.41 2kvvA1 GLN 32 HB2 -0.03 0.15 0.15 -0.04 2.15 2.39 2kvvA1 GLN 32 HB3 0.00 -0.06 0.19 -0.04 2.02 2.11 2kvvA1 GLN 32 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 2kvvA1 GLN 32 HG3 -0.03 0.18 0.01 -0.04 2.39 2.50 2kvvA1 GLN 32 HE21 -0.05 0.00 -0.12 -0.04 6.97 6.76 2kvvA1 GLN 32 HE22 -0.05 -0.06 -0.07 -0.04 7.69 7.47 2kvvA1 GLY 33 H 0.08 0.21 -0.89 -0.55 8.43 7.28 2kvvA1 GLY 33 HA2 0.06 0.09 0.55 -0.51 4.01 4.20 2kvvA1 GLY 33 HA3 0.07 -0.04 0.32 -0.51 4.01 3.85 2kvvA1 ALA 34 H 0.08 0.15 0.26 -0.55 8.40 8.34 2kvvA1 ALA 34 HA 0.02 0.08 0.28 -0.75 4.34 3.97 2kvvA1 ALA 34 HB3 -0.41 -0.02 0.09 -0.04 1.41 1.03 2kvvA1 TRP 35 H 0.51 0.51 -0.09 -0.55 7.97 8.36 2kvvA1 TRP 35 HA 0.25 -0.02 0.48 -0.75 4.62 4.58 2kvvA1 TRP 35 HB2 0.16 0.02 -0.10 -0.04 3.23 3.26 2kvvA1 TRP 35 HB3 0.52 -0.02 -0.09 -0.04 3.23 3.60 2kvvA1 TRP 35 HD1 -0.02 -0.02 -0.12 -0.04 7.22 7.03 2kvvA1 TRP 35 HE1 -0.47 -0.04 -0.08 -0.04 10.20 9.57 2kvvA1 TRP 35 HE3 -0.24 -0.16 -0.31 -0.04 7.59 6.84 2kvvA1 TRP 35 HZ2 -0.07 -0.03 -0.06 -0.04 7.44 7.25 2kvvA1 TRP 35 HZ3 -1.21 0.03 -0.05 -0.04 7.13 5.86 2kvvA1 TRP 35 HH2 -0.18 0.03 -0.02 -0.04 7.19 6.98 2kvvA1 ILE 36 H -0.07 0.14 0.28 -0.55 8.25 8.05 2kvvA1 ILE 36 HA 0.01 0.22 0.80 -0.75 4.18 4.45 2kvvA1 ILE 36 HB -0.32 -0.16 0.17 -0.04 1.89 1.54 2kvvA1 ILE 36 HG12 -0.03 0.09 -0.09 -0.04 1.49 1.41 2kvvA1 ILE 36 HG13 -0.12 0.23 -0.07 -0.04 1.21 1.21 2kvvA1 ILE 36 HG23 -0.13 0.04 -0.08 -0.04 0.93 0.72 2kvvA1 ILE 36 HD13 -0.13 -0.01 0.02 -0.04 0.88 0.71 2kvvA1 GLU 37 H -0.17 0.23 0.14 -0.55 8.60 8.27 2kvvA1 GLU 37 HA -1.46 0.05 0.46 -0.75 4.29 2.59 2kvvA1 GLU 37 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 2kvvA1 GLU 37 HB3 -0.08 0.03 0.12 -0.04 1.99 2.01 2kvvA1 GLU 37 HG2 -0.08 0.04 -0.15 -0.04 2.34 2.11 2kvvA1 GLU 37 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 2kvvA1 GLY 38 H -0.34 0.57 0.33 -0.55 8.43 8.44 2kvvA1 GLY 38 HA2 -0.06 -0.03 0.43 -0.51 4.01 3.85 2kvvA1 GLY 38 HA3 -0.10 0.13 0.71 -0.51 4.01 4.24 2kvvA1 VAL 39 H -0.27 0.21 -0.62 -0.55 8.24 7.01 2kvvA1 VAL 39 HA -0.07 0.19 0.86 -0.75 4.13 4.35 2kvvA1 VAL 39 HB -0.35 -0.07 0.17 -0.04 2.12 1.83 2kvvA1 VAL 39 HG13 -0.21 0.00 -0.06 -0.04 0.97 0.66 2kvvA1 VAL 39 HG23 -0.14 0.03 -0.10 -0.04 0.95 0.70 2kvvA1 HIS 40 H -0.27 0.39 0.28 -0.55 8.41 8.27 2kvvA1 HIS 40 HA -0.21 0.12 0.63 -0.75 4.63 4.41 2kvvA1 HIS 40 HB2 -0.21 -0.06 0.18 -0.04 3.26 3.13 2kvvA1 HIS 40 HB3 -0.54 -0.05 0.11 -0.04 3.20 2.67 2kvvA1 HIS 40 HD2 -0.44 0.03 -0.08 -0.04 6.97 6.44 2kvvA1 HIS 40 HE1 -0.11 0.02 -0.01 -0.04 7.75 7.61 2kvvA1 PHE 41 H -0.25 0.23 -0.07 -0.55 8.34 7.70 2kvvA1 PHE 41 HA 0.16 0.18 0.50 -0.75 4.62 4.70 2kvvA1 PHE 41 HB2 -0.07 0.10 -0.08 -0.04 3.15 3.07 2kvvA1 PHE 41 HB3 0.15 -0.01 -0.16 -0.04 3.06 3.01 2kvvA1 PHE 41 HD2 0.11 0.01 -0.39 -0.04 7.28 6.97 2kvvA1 PHE 41 HE2 0.23 0.06 -0.39 -0.04 7.38 7.24 2kvvA1 PHE 41 HZ 0.17 0.09 -0.15 -0.04 7.32 7.39 2kvvA1 LYS 42 H 0.52 0.48 0.23 -0.55 8.42 9.10 2kvvA1 LYS 42 HA 0.13 0.06 0.72 -0.75 4.32 4.48 2kvvA1 LYS 42 HB2 0.05 -0.00 0.12 -0.04 1.87 1.99 2kvvA1 LYS 42 HB3 0.23 0.07 -0.21 -0.04 1.79 1.83 2kvvA1 LYS 42 HG2 0.11 -0.01 -0.07 -0.04 1.46 1.45 2kvvA1 LYS 42 HG3 -0.06 0.03 -0.35 -0.04 1.46 1.03 2kvvA1 LYS 42 HD2 -0.47 0.02 -0.10 -0.04 1.69 1.10 2kvvA1 LYS 42 HD3 -0.68 -0.00 -0.10 -0.04 1.68 0.86 2kvvA1 LYS 42 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 2kvvA1 LYS 42 HE3 -0.20 0.01 -0.04 -0.04 2.99 2.72 2kvvA1 ARG 43 H 0.08 0.18 0.11 -0.55 8.46 8.28 2kvvA1 ARG 43 HA 0.16 0.18 0.67 -0.75 4.34 4.60 2kvvA1 ARG 43 HB2 0.06 -0.01 0.15 -0.04 1.90 2.06 2kvvA1 ARG 43 HB3 0.08 0.06 -0.08 -0.04 1.80 1.83 2kvvA1 ARG 43 HG2 0.15 -0.11 -0.10 -0.04 1.67 1.56 2kvvA1 ARG 43 HG3 0.10 0.03 -0.04 -0.04 1.67 1.72 2kvvA1 ARG 43 HD2 0.20 0.02 -0.30 -0.04 3.22 3.10 2kvvA1 ARG 43 HD3 0.25 -0.02 -0.14 -0.04 3.22 3.27 2kvvA1 VAL 44 H 0.22 0.68 0.16 -0.55 8.24 8.76 2kvvA1 VAL 44 HA -0.03 0.14 0.89 -0.75 4.13 4.39 2kvvA1 VAL 44 HB 0.28 0.05 0.15 -0.04 2.12 2.56 2kvvA1 VAL 44 HG13 -0.19 -0.00 -0.13 -0.04 0.97 0.60 2kvvA1 VAL 44 HG23 -0.36 -0.01 -0.15 -0.04 0.95 0.38 2kvvA1 SER 45 H 0.01 0.25 0.15 -0.55 8.46 8.32 2kvvA1 SER 45 HA 0.06 0.05 0.69 -0.75 4.49 4.53 2kvvA1 SER 45 HB2 0.01 0.20 0.08 -0.04 3.95 4.19 2kvvA1 SER 45 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.83 2kvvA1 PRO 46 HA 0.03 0.11 0.45 -0.51 4.44 4.52 2kvvA1 PRO 46 HB2 0.02 -0.00 0.10 -0.04 2.28 2.36 2kvvA1 PRO 46 HB3 0.04 0.03 0.15 -0.04 2.02 2.20 2kvvA1 PRO 46 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 2kvvA1 PRO 46 HG3 0.06 0.05 0.09 -0.04 2.03 2.20 2kvvA1 PRO 46 HD2 0.03 0.04 0.02 -0.04 3.68 3.72 2kvvA1 PRO 46 HD3 0.06 0.15 0.19 -0.04 3.65 4.01 2kvvA1 SER 47 H 0.00 0.33 -1.06 -0.55 8.46 7.18 2kvvA1 SER 47 HA -0.01 0.13 0.48 -0.75 4.49 4.34 2kvvA1 SER 47 HB2 0.00 0.14 -0.17 -0.04 3.95 3.88 2kvvA1 SER 47 HB3 0.00 0.01 -0.18 -0.04 3.93 3.72 2kvvA1 GLY 48 H -0.01 0.10 0.13 -0.55 8.43 8.10 2kvvA1 GLY 48 HA2 -0.03 0.20 0.70 -0.51 4.01 4.37 2kvvA1 GLY 48 HA3 -0.02 0.01 0.32 -0.51 4.01 3.81 2kvvA1 GLU 49 H -0.01 -0.07 -0.07 -0.55 8.60 7.91 2kvvA1 GLU 49 HA -0.01 0.18 0.53 -0.75 4.29 4.24 2kvvA1 GLU 49 HB2 -0.00 -0.00 -0.04 -0.04 2.09 2.00 2kvvA1 GLU 49 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 2kvvA1 GLU 49 HG2 -0.01 0.06 -0.03 -0.04 2.34 2.32 2kvvA1 GLU 49 HG3 -0.01 -0.10 -0.02 -0.04 2.34 2.17 2kvvA1 LYS 50 H -0.00 0.12 0.10 -0.55 8.42 8.08 2kvvA1 LYS 50 HA 0.00 0.11 0.50 -0.75 4.32 4.18 2kvvA1 LYS 50 HB2 0.01 0.02 0.01 -0.04 1.87 1.86 2kvvA1 LYS 50 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 2kvvA1 LYS 50 HG2 0.00 -0.06 0.17 -0.04 1.46 1.53 2kvvA1 LYS 50 HG3 0.00 -0.01 0.13 -0.04 1.46 1.55 2kvvA1 LYS 50 HD2 0.00 0.02 0.04 -0.04 1.69 1.72 2kvvA1 LYS 50 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 2kvvA1 LYS 50 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2kvvA1 LYS 50 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2kvvA1 THR 51 H 0.01 0.31 0.21 -0.55 8.28 8.26 2kvvA1 THR 51 HA 0.01 0.17 0.73 -0.75 4.39 4.55 2kvvA1 THR 51 HB 0.02 -0.11 0.03 -0.04 4.32 4.22 2kvvA1 THR 51 HG23 0.01 0.04 -0.32 -0.04 1.22 0.90 2kvvA1 LEU 52 H 0.02 0.22 0.11 -0.55 8.37 8.16 2kvvA1 LEU 52 HA 0.03 0.18 0.57 -0.75 4.35 4.38 2kvvA1 LEU 52 HB2 0.02 0.00 0.06 -0.04 1.64 1.68 2kvvA1 LEU 52 HB3 0.02 0.05 0.12 -0.04 1.64 1.79 2kvvA1 LEU 52 HG 0.02 0.04 0.01 -0.04 1.64 1.67 2kvvA1 LEU 52 HD13 0.02 0.01 -0.08 -0.04 0.93 0.85 2kvvA1 LEU 52 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 2kvvA1 ARG 53 H 0.02 -0.00 -0.32 -0.55 8.46 7.60 2kvvA1 ARG 53 HA 0.02 0.17 0.55 -0.75 4.34 4.33 2kvvA1 ARG 53 HB2 0.02 -0.02 -0.02 -0.04 1.90 1.84 2kvvA1 ARG 53 HB3 0.02 0.03 0.13 -0.04 1.80 1.94 2kvvA1 ARG 53 HG2 0.01 -0.10 -0.02 -0.04 1.67 1.53 2kvvA1 ARG 53 HG3 0.01 0.03 0.00 -0.04 1.67 1.68 2kvvA1 ARG 53 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2kvvA1 ARG 53 HD3 0.01 0.04 -0.10 -0.04 3.22 3.13 2kvvA1 GLY 54 H 0.04 0.13 -0.77 -0.55 8.43 7.28 2kvvA1 GLY 54 HA2 0.06 -0.02 0.27 -0.51 4.01 3.81 2kvvA1 GLY 54 HA3 0.06 0.03 0.04 -0.51 4.01 3.63 2kvvA1 THR 55 H 0.12 0.28 0.32 -0.55 8.28 8.45 2kvvA1 THR 55 HA 0.01 -0.01 0.42 -0.75 4.39 4.06 2kvvA1 THR 55 HB 0.30 0.07 0.15 -0.04 4.32 4.79 2kvvA1 THR 55 HG23 -0.30 -0.02 -0.06 -0.04 1.22 0.80 2kvvA1 THR 56 H -0.08 0.08 0.20 -0.55 8.28 7.93 2kvvA1 THR 56 HA 0.11 0.26 0.84 -0.75 4.39 4.84 2kvvA1 THR 56 HB -0.27 -0.11 0.16 -0.04 4.32 4.06 2kvvA1 THR 56 HG23 -0.67 0.01 -0.24 -0.04 1.22 0.28 2kvvA1 TRP 57 H 0.40 0.44 0.26 -0.55 7.97 8.52 2kvvA1 TRP 57 HA 0.03 0.15 0.72 -0.75 4.62 4.77 2kvvA1 TRP 57 HB2 0.26 0.01 0.07 -0.04 3.23 3.52 2kvvA1 TRP 57 HB3 0.39 -0.03 -0.13 -0.04 3.23 3.41 2kvvA1 TRP 57 HD1 -0.00 0.16 -0.09 -0.04 7.22 7.24 2kvvA1 TRP 57 HE1 -0.01 0.08 -0.08 -0.04 10.20 10.16 2kvvA1 TRP 57 HE3 0.22 -0.00 -0.67 -0.04 7.59 7.10 2kvvA1 TRP 57 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 2kvvA1 TRP 57 HZ3 0.09 0.11 -0.01 -0.04 7.13 7.28 2kvvA1 TRP 57 HH2 0.03 0.01 -0.02 -0.04 7.19 7.17 2kvvA1 TYR 58 H 0.27 0.70 0.32 -0.55 8.29 9.03 2kvvA1 TYR 58 HA 0.22 0.15 0.79 -0.75 4.56 4.98 2kvvA1 TYR 58 HB2 0.13 0.01 0.05 -0.04 3.06 3.21 2kvvA1 TYR 58 HB3 0.03 0.04 0.02 -0.04 2.98 3.02 2kvvA1 TYR 58 HD2 0.06 0.10 -0.13 -0.04 7.15 7.14 2kvvA1 TYR 58 HE2 -0.22 -0.07 -0.07 -0.04 6.85 6.44 2kvvA1 ASN 59 H -0.04 0.64 0.34 -0.55 8.53 8.92 2kvvA1 ASN 59 HA -0.44 0.21 0.78 -0.75 4.76 4.56 2kvvA1 ASN 59 HB2 -0.31 0.07 0.26 -0.04 2.88 2.86 2kvvA1 ASN 59 HB3 -0.40 -0.14 0.05 -0.04 2.79 2.26 2kvvA1 ASN 59 HD21 -0.22 0.32 -0.44 -0.04 7.03 6.66 2kvvA1 ASN 59 HD22 -0.63 -0.02 -0.25 -0.04 7.74 6.79 2kvvA1 TYR 60 H 0.00 0.63 0.29 -0.55 8.29 8.66 2kvvA1 TYR 60 HA -0.06 0.01 0.37 -0.75 4.56 4.13 2kvvA1 TYR 60 HB2 -0.01 0.08 0.14 -0.04 3.06 3.24 2kvvA1 TYR 60 HB3 -0.05 -0.01 0.18 -0.04 2.98 3.05 2kvvA1 TYR 60 HD2 0.00 -0.03 -0.08 -0.04 7.15 7.00 2kvvA1 TYR 60 HE2 0.01 0.05 -0.29 -0.04 6.85 6.59 2kvvA1 PRO 61 HA -0.12 0.09 0.37 -0.51 4.44 4.27 2kvvA1 PRO 61 HB2 -0.11 0.05 -0.00 -0.04 2.28 2.18 2kvvA1 PRO 61 HB3 -0.05 0.08 0.06 -0.04 2.02 2.07 2kvvA1 PRO 61 HG2 -0.06 0.04 0.06 -0.04 2.03 2.03 2kvvA1 PRO 61 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 2kvvA1 PRO 61 HD2 -0.16 0.06 -0.02 -0.04 3.68 3.53 2kvvA1 PRO 61 HD3 0.09 0.11 0.19 -0.04 3.65 3.99 2kvvA1 GLU 62 H -0.23 0.14 -0.31 -0.55 8.60 7.65 2kvvA1 GLU 62 HA -0.25 0.08 0.44 -0.75 4.29 3.81 2kvvA1 GLU 62 HB2 -0.41 0.17 0.21 -0.04 2.09 2.02 2kvvA1 GLU 62 HB3 -0.80 -0.02 0.05 -0.04 1.99 1.18 2kvvA1 GLU 62 HG2 -0.19 -0.10 0.05 -0.04 2.34 2.06 2kvvA1 GLU 62 HG3 -0.12 0.14 0.10 -0.04 2.34 2.42 2kvvA1 ILE 63 H -0.37 0.47 -0.10 -0.55 8.25 7.71 2kvvA1 ILE 63 HA -0.50 0.03 0.44 -0.75 4.18 3.40 2kvvA1 ILE 63 HB -0.21 0.10 0.17 -0.04 1.89 1.91 2kvvA1 ILE 63 HG12 -1.20 -0.06 -0.01 -0.04 1.49 0.19 2kvvA1 ILE 63 HG13 -0.51 0.23 0.09 -0.04 1.21 0.99 2kvvA1 ILE 63 HG23 0.23 -0.01 -0.11 -0.04 0.93 0.99 2kvvA1 ILE 63 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 2kvvA1 ASN 64 H -0.35 0.69 0.06 -0.55 8.53 8.38 2kvvA1 ASN 64 HA -0.16 0.01 0.46 -0.75 4.76 4.32 2kvvA1 ASN 64 HB2 -0.31 0.05 0.09 -0.04 2.88 2.68 2kvvA1 ASN 64 HB3 -0.18 -0.01 0.01 -0.04 2.79 2.57 2kvvA1 ASN 64 HD21 -0.17 -0.01 -0.01 -0.04 7.03 6.80 2kvvA1 ASN 64 HD22 -0.37 0.05 -0.00 -0.04 7.74 7.37 2kvvA1 LYS 65 H -0.17 0.36 -0.46 -0.55 8.42 7.59 2kvvA1 LYS 65 HA -0.07 0.03 0.50 -0.75 4.32 4.03 2kvvA1 LYS 65 HB2 -0.10 0.19 0.18 -0.04 1.87 2.09 2kvvA1 LYS 65 HB3 -0.10 0.12 0.14 -0.04 1.79 1.91 2kvvA1 LYS 65 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.41 2kvvA1 LYS 65 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.36 2kvvA1 LYS 65 HD2 -0.01 -0.01 -0.14 -0.04 1.69 1.49 2kvvA1 LYS 65 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 2kvvA1 LYS 65 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2kvvA1 LYS 65 HE3 0.01 0.09 -0.14 -0.04 2.99 2.90 2kvvA1 PHE 66 H -0.04 0.42 -0.11 -0.55 8.34 8.05 2kvvA1 PHE 66 HA -0.06 0.06 0.51 -0.75 4.62 4.37 2kvvA1 PHE 66 HB2 -0.16 0.03 0.14 -0.04 3.15 3.11 2kvvA1 PHE 66 HB3 -0.15 0.08 0.25 -0.04 3.06 3.21 2kvvA1 PHE 66 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.22 2kvvA1 PHE 66 HE2 -0.46 -0.00 -0.02 -0.04 7.38 6.85 2kvvA1 PHE 66 HZ -0.06 -0.00 -0.02 -0.04 7.32 7.20 2kvvA1 ILE 67 H 0.05 0.72 0.07 -0.55 8.25 8.53 2kvvA1 ILE 67 HA -0.22 -0.02 0.37 -0.75 4.18 3.56 2kvvA1 ILE 67 HB -0.04 0.08 0.10 -0.04 1.89 2.00 2kvvA1 ILE 67 HG12 0.14 -0.07 0.01 -0.04 1.49 1.54 2kvvA1 ILE 67 HG13 0.16 0.22 0.07 -0.04 1.21 1.62 2kvvA1 ILE 67 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2kvvA1 ILE 67 HD13 0.08 -0.02 -0.09 -0.04 0.88 0.82 2kvvA1 ARG 68 H -0.09 0.41 -0.56 -0.55 8.46 7.67 2kvvA1 ARG 68 HA -0.05 -0.05 0.35 -0.75 4.34 3.83 2kvvA1 ARG 68 HB2 -0.05 0.14 0.18 -0.04 1.90 2.13 2kvvA1 ARG 68 HB3 -0.05 0.31 0.11 -0.04 1.80 2.13 2kvvA1 ARG 68 HG2 -0.01 -0.02 -0.09 -0.04 1.67 1.50 2kvvA1 ARG 68 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.60 2kvvA1 ARG 68 HD2 -0.02 0.04 0.01 -0.04 3.22 3.21 2kvvA1 ARG 68 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.11 2kvvA1 ASP 69 H -0.19 0.54 -0.43 -0.55 8.40 7.78 2kvvA1 ASP 69 HA -0.01 0.04 0.39 -0.75 4.63 4.30 2kvvA1 ASP 69 HB2 -0.16 0.02 0.16 -0.04 2.71 2.68 2kvvA1 ASP 69 HB3 -0.39 0.04 0.12 -0.04 2.70 2.42 2kvvA1 SER 70 H -0.21 0.34 -0.15 -0.55 8.46 7.89 2kvvA1 SER 70 HA -0.12 0.04 0.41 -0.75 4.49 4.07 2kvvA1 SER 70 HB2 -0.09 0.11 0.12 -0.04 3.95 4.04 2kvvA1 SER 70 HB3 -0.05 -0.04 0.01 -0.04 3.93 3.81 2kvvA1 LEU 71 H -0.06 0.33 -0.15 -0.55 8.37 7.95 2kvvA1 LEU 71 HA 0.02 0.02 0.53 -0.75 4.35 4.16 2kvvA1 LEU 71 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 2kvvA1 LEU 71 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 2kvvA1 LEU 71 HG -0.00 -0.03 0.02 -0.04 1.64 1.59 2kvvA1 LEU 71 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 2kvvA1 LEU 71 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2kvvA1 GLU 72 H -0.00 0.69 -0.14 -0.55 8.60 8.59 2kvvA1 GLU 72 HA 0.05 0.04 0.61 -0.75 4.29 4.23 2kvvA1 GLU 72 HB2 0.09 0.07 0.19 -0.04 2.09 2.39 2kvvA1 GLU 72 HB3 0.10 -0.07 0.11 -0.04 1.99 2.08 2kvvA1 GLU 72 HG2 0.01 0.11 0.06 -0.04 2.34 2.49 2kvvA1 GLU 72 HG3 0.02 -0.07 -0.00 -0.04 2.34 2.25 2kvvA1 HIS 73 H 0.25 0.47 -0.42 -0.55 8.41 8.16 2kvvA1 HIS 73 HA -0.12 0.04 0.28 -0.75 4.63 4.07 2kvvA1 HIS 73 HB2 -0.01 -0.09 0.02 -0.04 3.26 3.15 2kvvA1 HIS 73 HB3 -0.02 0.12 0.12 -0.04 3.20 3.37 2kvvA1 HIS 73 HD2 0.00 0.32 0.21 -0.04 6.97 7.45 2kvvA1 HIS 73 HE1 0.02 -0.05 0.03 -0.04 7.75 7.71 2kvvA1 HIS 74 H -0.37 0.24 0.27 -0.55 8.41 8.00 2kvvA1 HIS 74 HA 0.00 0.09 0.80 -0.75 4.63 4.76 2kvvA1 HIS 74 HB2 0.03 -0.05 -0.04 -0.04 3.26 3.16 2kvvA1 HIS 74 HB3 -0.04 0.07 -0.05 -0.04 3.20 3.13 2kvvA1 HIS 74 HD2 0.10 -0.10 -0.09 -0.04 6.97 6.84 2kvvA1 HIS 74 HE1 -0.06 -0.07 0.08 -0.04 7.75 7.67 2kvvA1 HIS 75 H 0.21 0.17 0.06 -0.55 8.41 8.30 2kvvA1 HIS 75 HA 0.01 0.02 0.44 -0.75 4.63 4.34 2kvvA1 HIS 75 HB2 0.03 0.01 0.11 -0.04 3.26 3.37 2kvvA1 HIS 75 HB3 0.04 -0.00 0.18 -0.04 3.20 3.37 2kvvA1 HIS 75 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.89 2kvvA1 HIS 75 HE1 0.03 -0.10 -0.09 -0.04 7.75 7.54 2kvvA1 HIS 76 H -0.18 0.23 0.37 -0.55 8.41 8.29 2kvvA1 HIS 76 HA 0.03 0.13 0.53 -0.75 4.63 4.57 2kvvA1 HIS 76 HB2 0.06 -0.04 0.07 -0.04 3.26 3.32 2kvvA1 HIS 76 HB3 0.23 0.09 0.05 -0.04 3.20 3.53 2kvvA1 HIS 76 HD2 0.02 -0.04 -0.17 -0.04 6.97 6.74 2kvvA1 HIS 76 HE1 -0.06 -0.01 0.03 -0.04 7.75 7.67 2kvvA1 HIS 77 H -0.75 0.06 0.01 -0.55 8.41 7.19 2kvvA1 HIS 77 HA -0.37 0.14 0.89 -0.75 4.63 4.53 2kvvA1 HIS 77 HB2 -0.40 0.01 0.01 -0.04 3.26 2.84 2kvvA1 HIS 77 HB3 -0.43 0.01 0.13 -0.04 3.20 2.87 2kvvA1 HIS 77 HD2 -0.10 0.05 -0.13 -0.04 6.97 6.74 2kvvA1 HIS 77 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.64 2kvvA1 HIS 78 H -0.97 0.16 0.02 -0.55 8.41 7.08 2kvvA1 HIS 78 HA 0.10 0.16 0.28 -0.75 4.63 4.42 2kvvA1 HIS 78 HB2 -0.02 0.01 0.05 -0.04 3.26 3.26 2kvvA1 HIS 78 HB3 -0.01 0.05 -0.01 -0.04 3.20 3.20 2kvvA1 HIS 78 HD2 -0.05 0.05 0.02 -0.04 6.97 6.95 2kvvA1 HIS 78 HE1 -0.10 -0.00 0.02 -0.04 7.75 7.62