============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 6 1.000 9.338 -11.894 15.979 -99.200 -91.000 TRP 10 1.040 11.957 -23.006 11.514 -99.200 -91.000 TRP6 10 1.020 12.143 -24.773 9.964 -99.200 -91.000 TYR 30 0.840 -1.157 -36.882 8.551 -99.200 -91.000 TRP 35 1.040 6.910 -34.205 8.757 -99.200 -91.000 TRP6 35 1.020 4.623 -33.609 8.705 -99.200 -91.000 HIS 40 0.900 6.196 -29.084 3.722 -99.200 -91.000 PHE 41 1.000 11.996 -33.316 7.356 -99.200 -91.000 TRP 57 1.040 14.257 -27.404 16.102 -99.200 -91.000 TRP6 57 1.020 13.268 -26.173 17.855 -99.200 -91.000 TYR 58 0.840 8.837 -32.294 12.779 -99.200 -91.000 TYR 60 0.840 0.676 -23.568 13.026 -99.200 -91.000 PHE 66 1.000 -0.661 -33.478 5.393 -99.200 -91.000 HIS 73 0.900 -11.624 -36.341 5.849 -99.200 -91.000 HIS 74 0.900 -12.022 -37.741 -2.848 -99.200 -91.000 HIS 75 0.900 -6.444 -41.503 2.408 -99.200 -91.000 HIS 76 0.900 -13.778 -44.080 7.025 -99.200 -91.000 HIS 77 0.900 -11.562 -48.926 5.368 -99.200 -91.000 HIS 78 0.900 -2.218 -47.148 3.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvvA2 MET 1 HA -0.00 -0.09 0.20 -0.75 4.52 3.88 2kvvA2 MET 1 HB2 -0.00 -0.02 -0.01 -0.04 2.15 2.07 2kvvA2 MET 1 HB3 -0.00 0.04 -0.09 -0.04 2.03 1.94 2kvvA2 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 2kvvA2 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 2kvvA2 MET 1 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2kvvA2 ALA 2 H -0.00 0.09 0.09 -0.55 8.40 8.03 2kvvA2 ALA 2 HA 0.00 0.18 0.87 -0.75 4.34 4.64 2kvvA2 ALA 2 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 2kvvA2 GLN 3 H 0.00 0.21 0.11 -0.55 8.47 8.25 2kvvA2 GLN 3 HA -0.01 0.17 0.92 -0.75 4.36 4.69 2kvvA2 GLN 3 HB2 -0.00 0.07 -0.13 -0.04 2.15 2.05 2kvvA2 GLN 3 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 2kvvA2 GLN 3 HG2 -0.02 -0.01 -0.36 -0.04 2.40 1.97 2kvvA2 GLN 3 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.31 2kvvA2 GLN 3 HE21 -0.02 0.00 -0.11 -0.04 6.97 6.81 2kvvA2 GLN 3 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.60 2kvvA2 ILE 4 H -0.01 0.20 0.07 -0.55 8.25 7.95 2kvvA2 ILE 4 HA -0.00 0.08 0.38 -0.75 4.18 3.88 2kvvA2 ILE 4 HB -0.03 0.04 0.22 -0.04 1.89 2.07 2kvvA2 ILE 4 HG12 -0.01 0.03 0.04 -0.04 1.49 1.51 2kvvA2 ILE 4 HG13 0.00 0.03 0.02 -0.04 1.21 1.23 2kvvA2 ILE 4 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2kvvA2 ILE 4 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 2kvvA2 ILE 5 H 0.02 0.41 0.29 -0.55 8.25 8.42 2kvvA2 ILE 5 HA -0.07 0.14 0.87 -0.75 4.18 4.36 2kvvA2 ILE 5 HB 0.09 0.02 0.22 -0.04 1.89 2.18 2kvvA2 ILE 5 HG12 0.02 0.11 -0.15 -0.04 1.49 1.43 2kvvA2 ILE 5 HG13 0.05 0.01 0.01 -0.04 1.21 1.24 2kvvA2 ILE 5 HG23 0.27 0.01 -0.05 -0.04 0.93 1.11 2kvvA2 ILE 5 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 2kvvA2 PHE 6 H -0.32 0.28 0.01 -0.55 8.34 7.76 2kvvA2 PHE 6 HA 0.02 0.04 0.24 -0.75 4.62 4.17 2kvvA2 PHE 6 HB2 0.01 0.19 -0.12 -0.04 3.15 3.18 2kvvA2 PHE 6 HB3 0.01 0.01 0.14 -0.04 3.06 3.18 2kvvA2 PHE 6 HD2 0.01 0.01 -0.14 -0.04 7.28 7.12 2kvvA2 PHE 6 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 2kvvA2 PHE 6 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 2kvvA2 ASN 7 H 0.03 -0.03 -0.66 -0.55 8.53 7.33 2kvvA2 ASN 7 HA 0.05 0.17 0.32 -0.75 4.76 4.53 2kvvA2 ASN 7 HB2 0.02 0.03 -0.02 -0.04 2.88 2.88 2kvvA2 ASN 7 HB3 0.01 -0.07 -0.04 -0.04 2.79 2.65 2kvvA2 ASN 7 HD21 0.01 0.06 0.11 -0.04 7.03 7.17 2kvvA2 ASN 7 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.70 2kvvA2 GLU 8 H 0.04 0.01 -0.26 -0.55 8.60 7.84 2kvvA2 GLU 8 HA -0.15 0.10 0.49 -0.75 4.29 3.97 2kvvA2 GLU 8 HB2 0.18 -0.02 0.12 -0.04 2.09 2.33 2kvvA2 GLU 8 HB3 0.44 0.02 0.00 -0.04 1.99 2.41 2kvvA2 GLU 8 HG2 0.13 0.07 -0.05 -0.04 2.34 2.44 2kvvA2 GLU 8 HG3 0.07 -0.09 -0.04 -0.04 2.34 2.24 2kvvA2 GLU 9 H -0.16 0.34 0.18 -0.55 8.60 8.42 2kvvA2 GLU 9 HA 0.07 0.17 0.68 -0.75 4.29 4.45 2kvvA2 GLU 9 HB2 0.03 0.14 0.07 -0.04 2.09 2.28 2kvvA2 GLU 9 HB3 0.03 -0.13 0.30 -0.04 1.99 2.15 2kvvA2 GLU 9 HG2 -0.08 -0.01 0.04 -0.04 2.34 2.24 2kvvA2 GLU 9 HG3 0.05 -0.04 -0.08 -0.04 2.34 2.23 2kvvA2 TRP 10 H 0.28 0.32 0.07 -0.55 7.97 8.09 2kvvA2 TRP 10 HA 0.21 0.38 0.79 -0.75 4.62 5.25 2kvvA2 TRP 10 HB2 -0.04 0.01 0.02 -0.04 3.23 3.19 2kvvA2 TRP 10 HB3 0.27 -0.07 -0.07 -0.04 3.23 3.32 2kvvA2 TRP 10 HD1 -0.06 0.15 -0.10 -0.04 7.22 7.17 2kvvA2 TRP 10 HE1 -0.04 -0.02 -0.09 -0.04 10.20 10.01 2kvvA2 TRP 10 HE3 0.21 -0.09 -0.62 -0.04 7.59 7.05 2kvvA2 TRP 10 HZ2 -0.01 0.02 -0.12 -0.04 7.44 7.29 2kvvA2 TRP 10 HZ3 0.12 -0.05 -0.25 -0.04 7.13 6.91 2kvvA2 TRP 10 HH2 0.01 0.18 -0.26 -0.04 7.19 7.07 2kvvA2 MET 11 H 0.60 0.38 0.36 -0.55 8.47 9.25 2kvvA2 MET 11 HA 0.53 0.10 0.57 -0.75 4.52 4.97 2kvvA2 MET 11 HB2 0.18 -0.09 0.05 -0.04 2.15 2.25 2kvvA2 MET 11 HB3 0.25 0.17 -0.26 -0.04 2.03 2.15 2kvvA2 MET 11 HG2 0.29 0.10 -0.07 -0.04 2.63 2.91 2kvvA2 MET 11 HG3 0.26 -0.02 -0.26 -0.04 2.56 2.50 2kvvA2 MET 11 HE3 0.07 0.04 -0.16 -0.04 2.10 2.00 2kvvA2 VAL 12 H -0.14 0.14 0.16 -0.55 8.24 7.86 2kvvA2 VAL 12 HA -0.26 0.31 0.78 -0.75 4.13 4.21 2kvvA2 VAL 12 HB -0.23 -0.03 0.17 -0.04 2.12 1.99 2kvvA2 VAL 12 HG13 -0.97 0.05 -0.01 -0.04 0.97 0.01 2kvvA2 VAL 12 HG23 -0.12 -0.06 0.00 -0.04 0.95 0.72 2kvvA2 GLU 13 H 0.15 0.27 0.20 -0.55 8.60 8.68 2kvvA2 GLU 13 HA 0.26 0.11 0.32 -0.75 4.29 4.22 2kvvA2 GLU 13 HB2 0.33 0.10 0.14 -0.04 2.09 2.62 2kvvA2 GLU 13 HB3 0.11 -0.03 0.15 -0.04 1.99 2.18 2kvvA2 GLU 13 HG2 0.05 -0.01 -0.24 -0.04 2.34 2.10 2kvvA2 GLU 13 HG3 0.04 0.00 -0.00 -0.04 2.34 2.33 2kvvA2 LYS 14 H 0.03 0.11 -0.12 -0.55 8.42 7.89 2kvvA2 LYS 14 HA 0.03 0.09 0.35 -0.75 4.32 4.04 2kvvA2 LYS 14 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 2kvvA2 LYS 14 HB3 -0.01 0.00 0.00 -0.04 1.79 1.75 2kvvA2 LYS 14 HG2 0.01 0.01 0.07 -0.04 1.46 1.51 2kvvA2 LYS 14 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 2kvvA2 LYS 14 HD2 0.02 0.01 -0.28 -0.04 1.69 1.40 2kvvA2 LYS 14 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 2kvvA2 LYS 14 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2kvvA2 LYS 14 HE3 -0.01 -0.06 -0.11 -0.04 2.99 2.77 2kvvA2 ALA 15 H 0.04 0.08 -0.43 -0.55 8.40 7.55 2kvvA2 ALA 15 HA 0.05 0.15 0.61 -0.75 4.34 4.39 2kvvA2 ALA 15 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 2kvvA2 LEU 16 H 0.13 0.51 -0.08 -0.55 8.37 8.39 2kvvA2 LEU 16 HA 0.18 0.06 0.29 -0.75 4.35 4.12 2kvvA2 LEU 16 HB2 0.26 0.07 -0.10 -0.04 1.64 1.83 2kvvA2 LEU 16 HB3 0.17 0.04 0.10 -0.04 1.64 1.91 2kvvA2 LEU 16 HG 0.20 -0.00 -0.12 -0.04 1.64 1.68 2kvvA2 LEU 16 HD13 0.20 -0.01 -0.26 -0.04 0.93 0.81 2kvvA2 LEU 16 HD23 0.23 0.00 -0.08 -0.04 0.89 1.01 2kvvA2 MET 17 H 0.10 0.50 -0.10 -0.55 8.47 8.43 2kvvA2 MET 17 HA 0.10 -0.05 0.38 -0.75 4.52 4.20 2kvvA2 MET 17 HB2 0.05 0.32 0.06 -0.04 2.15 2.54 2kvvA2 MET 17 HB3 0.06 -0.09 -0.02 -0.04 2.03 1.94 2kvvA2 MET 17 HG2 0.05 0.07 0.03 -0.04 2.63 2.74 2kvvA2 MET 17 HG3 0.04 0.07 -0.13 -0.04 2.56 2.50 2kvvA2 MET 17 HE3 0.02 -0.02 -0.13 -0.04 2.10 1.93 2kvvA2 VAL 18 H 0.07 0.16 -0.55 -0.55 8.24 7.37 2kvvA2 VAL 18 HA 0.04 0.06 0.38 -0.75 4.13 3.86 2kvvA2 VAL 18 HB 0.04 0.10 0.13 -0.04 2.12 2.35 2kvvA2 VAL 18 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 2kvvA2 VAL 18 HG23 0.03 0.03 0.08 -0.04 0.95 1.05 2kvvA2 ARG 19 H 0.08 0.35 -0.17 -0.55 8.46 8.16 2kvvA2 ARG 19 HA 0.02 0.12 0.65 -0.75 4.34 4.38 2kvvA2 ARG 19 HB2 0.08 0.01 0.07 -0.04 1.90 2.02 2kvvA2 ARG 19 HB3 -0.13 -0.03 0.03 -0.04 1.80 1.64 2kvvA2 ARG 19 HG2 -0.02 -0.01 -0.04 -0.04 1.67 1.56 2kvvA2 ARG 19 HG3 0.03 0.20 0.01 -0.04 1.67 1.87 2kvvA2 ARG 19 HD2 -0.10 -0.03 -0.07 -0.04 3.22 2.99 2kvvA2 ARG 19 HD3 -0.15 0.00 -0.02 -0.04 3.22 3.01 2kvvA2 THR 20 H 0.14 0.42 -0.04 -0.55 8.28 8.26 2kvvA2 THR 20 HA 0.22 0.14 0.59 -0.75 4.39 4.58 2kvvA2 THR 20 HB 0.13 -0.01 -0.01 -0.04 4.32 4.39 2kvvA2 THR 20 HG23 0.24 0.00 -0.05 -0.04 1.22 1.37 2kvvA2 GLY 21 H 0.09 0.42 -0.03 -0.55 8.43 8.37 2kvvA2 GLY 21 HA2 0.06 0.05 0.29 -0.51 4.01 3.90 2kvvA2 GLY 21 HA3 0.06 0.14 0.69 -0.51 4.01 4.40 2kvvA2 LEU 22 H 0.10 -0.00 -0.12 -0.55 8.37 7.80 2kvvA2 LEU 22 HA 0.08 0.14 0.65 -0.75 4.35 4.47 2kvvA2 LEU 22 HB2 0.14 -0.04 0.00 -0.04 1.64 1.70 2kvvA2 LEU 22 HB3 0.13 -0.04 -0.02 -0.04 1.64 1.66 2kvvA2 LEU 22 HG 0.20 0.03 -0.03 -0.04 1.64 1.80 2kvvA2 LEU 22 HD13 0.12 0.02 -0.22 -0.04 0.93 0.81 2kvvA2 LEU 22 HD23 0.36 -0.01 -0.11 -0.04 0.89 1.09 2kvvA2 GLY 23 H 0.04 0.12 0.16 -0.55 8.43 8.20 2kvvA2 GLY 23 HA2 0.02 0.26 0.73 -0.51 4.01 4.51 2kvvA2 GLY 23 HA3 0.00 0.05 0.34 -0.51 4.01 3.88 2kvvA2 ALA 24 H -0.01 0.24 0.15 -0.55 8.40 8.23 2kvvA2 ALA 24 HA -0.03 0.07 0.36 -0.75 4.34 3.99 2kvvA2 ALA 24 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 2kvvA2 ARG 25 H -0.05 0.11 -0.14 -0.55 8.46 7.83 2kvvA2 ARG 25 HA -0.10 0.09 0.32 -0.75 4.34 3.89 2kvvA2 ARG 25 HB2 -0.07 -0.01 0.02 -0.04 1.90 1.80 2kvvA2 ARG 25 HB3 -0.09 0.09 0.02 -0.04 1.80 1.79 2kvvA2 ARG 25 HG2 -0.05 -0.08 0.04 -0.04 1.67 1.54 2kvvA2 ARG 25 HG3 -0.05 0.08 0.01 -0.04 1.67 1.67 2kvvA2 ARG 25 HD2 -0.06 0.06 0.01 -0.04 3.22 3.18 2kvvA2 ARG 25 HD3 -0.06 -0.05 -0.06 -0.04 3.22 3.00 2kvvA2 GLN 26 H -0.09 0.05 -0.48 -0.55 8.47 7.39 2kvvA2 GLN 26 HA -0.38 0.13 0.51 -0.75 4.36 3.87 2kvvA2 GLN 26 HB2 -0.01 0.15 0.18 -0.04 2.15 2.42 2kvvA2 GLN 26 HB3 0.01 0.06 0.00 -0.04 2.02 2.06 2kvvA2 GLN 26 HG2 -0.05 -0.09 0.03 -0.04 2.40 2.25 2kvvA2 GLN 26 HG3 0.04 -0.11 0.11 -0.04 2.39 2.39 2kvvA2 GLN 26 HE21 0.16 -0.02 0.01 -0.04 6.97 7.08 2kvvA2 GLN 26 HE22 0.16 0.10 -0.01 -0.04 7.69 7.90 2kvvA2 ILE 27 H -0.10 0.48 -0.04 -0.55 8.25 8.04 2kvvA2 ILE 27 HA -0.13 0.04 0.25 -0.75 4.18 3.59 2kvvA2 ILE 27 HB -0.09 0.04 0.10 -0.04 1.89 1.89 2kvvA2 ILE 27 HG12 0.12 -0.00 -0.08 -0.04 1.49 1.49 2kvvA2 ILE 27 HG13 0.02 0.18 -0.09 -0.04 1.21 1.29 2kvvA2 ILE 27 HG23 -0.13 -0.01 -0.12 -0.04 0.93 0.63 2kvvA2 ILE 27 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.79 2kvvA2 GLU 28 H -0.19 0.53 -0.07 -0.55 8.60 8.33 2kvvA2 GLU 28 HA -0.25 0.00 0.31 -0.75 4.29 3.61 2kvvA2 GLU 28 HB2 -0.13 0.01 0.01 -0.04 2.09 1.93 2kvvA2 GLU 28 HB3 -0.12 -0.03 0.08 -0.04 1.99 1.88 2kvvA2 GLU 28 HG2 -0.15 0.12 0.11 -0.04 2.34 2.38 2kvvA2 GLU 28 HG3 -0.16 0.09 -0.06 -0.04 2.34 2.17 2kvvA2 SER 29 H -0.30 0.30 -0.43 -0.55 8.46 7.47 2kvvA2 SER 29 HA -0.16 0.06 0.46 -0.75 4.49 4.09 2kvvA2 SER 29 HB2 -0.19 0.04 0.13 -0.04 3.95 3.88 2kvvA2 SER 29 HB3 -0.45 0.12 0.16 -0.04 3.93 3.71 2kvvA2 TYR 30 H -0.53 0.51 -0.04 -0.55 8.29 7.69 2kvvA2 TYR 30 HA -0.25 0.03 0.47 -0.75 4.56 4.06 2kvvA2 TYR 30 HB2 -0.81 0.07 0.10 -0.04 3.06 2.38 2kvvA2 TYR 30 HB3 -0.68 -0.08 0.05 -0.04 2.98 2.22 2kvvA2 TYR 30 HD2 0.08 -0.06 -0.12 -0.04 7.15 7.01 2kvvA2 TYR 30 HE2 0.19 -0.02 -0.06 -0.04 6.85 6.93 2kvvA2 ARG 31 H -0.72 0.58 -0.29 -0.55 8.46 7.48 2kvvA2 ARG 31 HA -1.65 -0.05 0.37 -0.75 4.34 2.25 2kvvA2 ARG 31 HB2 -0.43 0.28 0.10 -0.04 1.90 1.80 2kvvA2 ARG 31 HB3 -0.39 -0.05 -0.00 -0.04 1.80 1.32 2kvvA2 ARG 31 HG2 -0.91 -0.07 -0.03 -0.04 1.67 0.62 2kvvA2 ARG 31 HG3 -0.96 0.20 -0.09 -0.04 1.67 0.78 2kvvA2 ARG 31 HD2 -0.18 -0.10 -0.10 -0.04 3.22 2.79 2kvvA2 ARG 31 HD3 -0.26 -0.03 -0.13 -0.04 3.22 2.75 2kvvA2 GLN 32 H -0.24 0.36 -0.54 -0.55 8.47 7.50 2kvvA2 GLN 32 HA -0.04 0.12 0.63 -0.75 4.36 4.31 2kvvA2 GLN 32 HB2 -0.05 0.12 0.10 -0.04 2.15 2.28 2kvvA2 GLN 32 HB3 -0.02 -0.04 0.17 -0.04 2.02 2.09 2kvvA2 GLN 32 HG2 -0.07 -0.04 -0.05 -0.04 2.40 2.20 2kvvA2 GLN 32 HG3 -0.13 0.16 0.02 -0.04 2.39 2.40 2kvvA2 GLN 32 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 2kvvA2 GLN 32 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.56 2kvvA2 GLY 33 H -0.05 0.23 -0.40 -0.55 8.43 7.66 2kvvA2 GLY 33 HA2 0.05 0.16 0.80 -0.51 4.01 4.52 2kvvA2 GLY 33 HA3 0.05 -0.01 0.24 -0.51 4.01 3.79 2kvvA2 ALA 34 H -0.00 0.37 0.28 -0.55 8.40 8.51 2kvvA2 ALA 34 HA 0.05 0.12 0.52 -0.75 4.34 4.28 2kvvA2 ALA 34 HB3 -0.49 -0.02 0.08 -0.04 1.41 0.94 2kvvA2 TRP 35 H 0.43 0.19 -0.08 -0.55 7.97 7.96 2kvvA2 TRP 35 HA 0.23 -0.01 0.39 -0.75 4.62 4.47 2kvvA2 TRP 35 HB2 0.04 0.23 0.11 -0.04 3.23 3.57 2kvvA2 TRP 35 HB3 0.31 -0.05 -0.12 -0.04 3.23 3.33 2kvvA2 TRP 35 HD1 -0.36 0.00 -0.08 -0.04 7.22 6.74 2kvvA2 TRP 35 HE1 -1.16 -0.05 -0.09 -0.04 10.20 8.86 2kvvA2 TRP 35 HE3 -0.17 -0.20 -0.51 -0.04 7.59 6.66 2kvvA2 TRP 35 HZ2 -0.32 -0.06 -0.09 -0.04 7.44 6.94 2kvvA2 TRP 35 HZ3 -0.64 0.03 -0.12 -0.04 7.13 6.36 2kvvA2 TRP 35 HH2 -0.05 -0.00 -0.09 -0.04 7.19 7.01 2kvvA2 ILE 36 H 0.24 0.08 0.11 -0.55 8.25 8.13 2kvvA2 ILE 36 HA 0.07 0.20 0.82 -0.75 4.18 4.52 2kvvA2 ILE 36 HB -0.50 -0.14 0.09 -0.04 1.89 1.30 2kvvA2 ILE 36 HG12 -0.06 0.10 -0.17 -0.04 1.49 1.33 2kvvA2 ILE 36 HG13 -0.18 0.16 -0.44 -0.04 1.21 0.70 2kvvA2 ILE 36 HG23 -0.14 0.03 -0.04 -0.04 0.93 0.74 2kvvA2 ILE 36 HD13 -0.29 -0.01 -0.04 -0.04 0.88 0.50 2kvvA2 GLU 37 H -0.12 0.21 0.11 -0.55 8.60 8.25 2kvvA2 GLU 37 HA -1.36 0.06 0.39 -0.75 4.29 2.63 2kvvA2 GLU 37 HB2 -0.19 0.02 0.08 -0.04 2.09 1.96 2kvvA2 GLU 37 HB3 -0.10 0.04 0.11 -0.04 1.99 2.00 2kvvA2 GLU 37 HG2 -0.06 -0.00 0.13 -0.04 2.34 2.36 2kvvA2 GLU 37 HG3 -0.10 -0.00 -0.01 -0.04 2.34 2.19 2kvvA2 GLY 38 H -0.40 0.52 0.36 -0.55 8.43 8.37 2kvvA2 GLY 38 HA2 -0.02 0.00 0.43 -0.51 4.01 3.92 2kvvA2 GLY 38 HA3 -0.06 0.08 0.52 -0.51 4.01 4.03 2kvvA2 VAL 39 H -0.12 0.60 -0.37 -0.55 8.24 7.79 2kvvA2 VAL 39 HA 0.02 0.05 0.35 -0.75 4.13 3.80 2kvvA2 VAL 39 HB -0.24 -0.02 0.03 -0.04 2.12 1.85 2kvvA2 VAL 39 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.88 2kvvA2 VAL 39 HG23 -0.08 0.04 0.04 -0.04 0.95 0.92 2kvvA2 HIS 40 H -0.08 0.56 0.03 -0.55 8.41 8.38 2kvvA2 HIS 40 HA -0.17 0.16 0.93 -0.75 4.63 4.79 2kvvA2 HIS 40 HB2 -0.08 -0.24 0.19 -0.04 3.26 3.09 2kvvA2 HIS 40 HB3 -0.45 -0.04 0.09 -0.04 3.20 2.76 2kvvA2 HIS 40 HD2 -0.18 0.17 -0.02 -0.04 6.97 6.89 2kvvA2 HIS 40 HE1 -0.06 0.01 -0.06 -0.04 7.75 7.59 2kvvA2 PHE 41 H -0.07 0.22 -0.01 -0.55 8.34 7.92 2kvvA2 PHE 41 HA 0.53 0.22 0.68 -0.75 4.62 5.30 2kvvA2 PHE 41 HB2 0.22 0.09 0.01 -0.04 3.15 3.43 2kvvA2 PHE 41 HB3 0.32 0.01 -0.22 -0.04 3.06 3.13 2kvvA2 PHE 41 HD2 0.12 -0.04 -0.33 -0.04 7.28 6.99 2kvvA2 PHE 41 HE2 0.21 0.03 -0.35 -0.04 7.38 7.23 2kvvA2 PHE 41 HZ 0.17 0.06 -0.15 -0.04 7.32 7.36 2kvvA2 LYS 42 H 0.42 0.60 0.29 -0.55 8.42 9.18 2kvvA2 LYS 42 HA 0.07 0.04 0.73 -0.75 4.32 4.40 2kvvA2 LYS 42 HB2 -0.13 0.05 0.04 -0.04 1.87 1.78 2kvvA2 LYS 42 HB3 -0.06 0.09 -0.14 -0.04 1.79 1.64 2kvvA2 LYS 42 HG2 -0.93 -0.00 -0.08 -0.04 1.46 0.41 2kvvA2 LYS 42 HG3 -0.37 -0.04 -0.22 -0.04 1.46 0.79 2kvvA2 LYS 42 HD2 -0.81 0.04 -0.10 -0.04 1.69 0.77 2kvvA2 LYS 42 HD3 -1.50 -0.03 -0.12 -0.04 1.68 -0.01 2kvvA2 LYS 42 HE2 -0.38 0.02 -0.19 -0.04 2.99 2.40 2kvvA2 LYS 42 HE3 -0.26 0.01 -0.07 -0.04 2.99 2.63 2kvvA2 ARG 43 H 0.06 0.15 0.13 -0.55 8.46 8.25 2kvvA2 ARG 43 HA 0.12 0.13 0.64 -0.75 4.34 4.47 2kvvA2 ARG 43 HB2 0.05 -0.01 0.09 -0.04 1.90 1.99 2kvvA2 ARG 43 HB3 0.07 0.05 -0.13 -0.04 1.80 1.74 2kvvA2 ARG 43 HG2 0.15 0.05 -0.10 -0.04 1.67 1.72 2kvvA2 ARG 43 HG3 0.18 -0.09 -0.02 -0.04 1.67 1.70 2kvvA2 ARG 43 HD2 0.08 0.04 -0.04 -0.04 3.22 3.26 2kvvA2 ARG 43 HD3 0.13 0.00 -0.03 -0.04 3.22 3.28 2kvvA2 VAL 44 H 0.16 0.72 0.08 -0.55 8.24 8.65 2kvvA2 VAL 44 HA -0.03 0.12 0.90 -0.75 4.13 4.37 2kvvA2 VAL 44 HB 0.26 0.05 0.11 -0.04 2.12 2.50 2kvvA2 VAL 44 HG13 -0.15 -0.01 -0.20 -0.04 0.97 0.57 2kvvA2 VAL 44 HG23 -0.33 -0.00 -0.22 -0.04 0.95 0.35 2kvvA2 SER 45 H -0.00 0.15 0.05 -0.55 8.46 8.11 2kvvA2 SER 45 HA 0.04 0.24 0.76 -0.75 4.49 4.78 2kvvA2 SER 45 HB2 0.01 0.00 -0.08 -0.04 3.95 3.85 2kvvA2 SER 45 HB3 -0.00 -0.07 -0.10 -0.04 3.93 3.72 2kvvA2 PRO 46 HA 0.03 0.07 0.32 -0.51 4.44 4.36 2kvvA2 PRO 46 HB2 0.03 -0.10 0.21 -0.04 2.28 2.37 2kvvA2 PRO 46 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2kvvA2 PRO 46 HG2 0.04 0.00 0.15 -0.04 2.03 2.19 2kvvA2 PRO 46 HG3 0.08 0.04 0.13 -0.04 2.03 2.24 2kvvA2 PRO 46 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 2kvvA2 PRO 46 HD3 0.05 0.31 0.41 -0.04 3.65 4.39 2kvvA2 SER 47 H 0.01 0.15 0.02 -0.55 8.46 8.10 2kvvA2 SER 47 HA -0.00 0.18 0.92 -0.75 4.49 4.83 2kvvA2 SER 47 HB2 0.01 0.02 -0.01 -0.04 3.95 3.92 2kvvA2 SER 47 HB3 0.01 -0.02 0.20 -0.04 3.93 4.08 2kvvA2 GLY 48 H -0.01 0.22 -0.04 -0.55 8.43 8.06 2kvvA2 GLY 48 HA2 -0.01 0.01 0.39 -0.51 4.01 3.90 2kvvA2 GLY 48 HA3 -0.00 0.14 0.53 -0.51 4.01 4.17 2kvvA2 GLU 49 H -0.01 0.19 0.10 -0.55 8.60 8.33 2kvvA2 GLU 49 HA 0.00 0.12 0.42 -0.75 4.29 4.08 2kvvA2 GLU 49 HB2 -0.01 0.01 0.08 -0.04 2.09 2.14 2kvvA2 GLU 49 HB3 -0.00 0.06 0.16 -0.04 1.99 2.16 2kvvA2 GLU 49 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 2kvvA2 GLU 49 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.27 2kvvA2 LYS 50 H 0.00 0.00 -0.74 -0.55 8.42 7.13 2kvvA2 LYS 50 HA 0.00 0.15 0.59 -0.75 4.32 4.31 2kvvA2 LYS 50 HB2 0.00 0.03 -0.04 -0.04 1.87 1.82 2kvvA2 LYS 50 HB3 0.00 0.02 0.09 -0.04 1.79 1.87 2kvvA2 LYS 50 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 2kvvA2 LYS 50 HG3 -0.00 -0.14 -0.04 -0.04 1.46 1.24 2kvvA2 LYS 50 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 2kvvA2 LYS 50 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2kvvA2 LYS 50 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2kvvA2 LYS 50 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2kvvA2 THR 51 H 0.01 0.15 -0.39 -0.55 8.28 7.50 2kvvA2 THR 51 HA 0.01 0.09 0.41 -0.75 4.39 4.14 2kvvA2 THR 51 HB 0.01 -0.16 0.14 -0.04 4.32 4.27 2kvvA2 THR 51 HG23 0.01 0.06 0.04 -0.04 1.22 1.29 2kvvA2 LEU 52 H 0.01 0.13 0.14 -0.55 8.37 8.10 2kvvA2 LEU 52 HA 0.01 0.25 0.77 -0.75 4.35 4.63 2kvvA2 LEU 52 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 2kvvA2 LEU 52 HB3 0.01 0.00 0.15 -0.04 1.64 1.76 2kvvA2 LEU 52 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 2kvvA2 LEU 52 HD13 0.01 0.04 -0.05 -0.04 0.93 0.89 2kvvA2 LEU 52 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 2kvvA2 ARG 53 H 0.01 0.04 -0.22 -0.55 8.46 7.75 2kvvA2 ARG 53 HA 0.01 0.20 0.79 -0.75 4.34 4.59 2kvvA2 ARG 53 HB2 0.02 -0.02 0.21 -0.04 1.90 2.07 2kvvA2 ARG 53 HB3 0.02 0.02 0.09 -0.04 1.80 1.89 2kvvA2 ARG 53 HG2 0.01 -0.10 -0.06 -0.04 1.67 1.48 2kvvA2 ARG 53 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 2kvvA2 ARG 53 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 2kvvA2 ARG 53 HD3 0.01 0.12 -0.20 -0.04 3.22 3.11 2kvvA2 GLY 54 H 0.02 0.30 -0.16 -0.55 8.43 8.04 2kvvA2 GLY 54 HA2 0.04 0.17 0.49 -0.51 4.01 4.20 2kvvA2 GLY 54 HA3 0.03 0.03 0.19 -0.51 4.01 3.75 2kvvA2 THR 55 H 0.06 0.41 -0.01 -0.55 8.28 8.20 2kvvA2 THR 55 HA -0.05 -0.03 0.39 -0.75 4.39 3.94 2kvvA2 THR 55 HB 0.18 0.14 0.18 -0.04 4.32 4.78 2kvvA2 THR 55 HG23 -0.44 -0.02 -0.15 -0.04 1.22 0.57 2kvvA2 THR 56 H -0.10 0.10 0.25 -0.55 8.28 7.98 2kvvA2 THR 56 HA 0.10 0.24 0.88 -0.75 4.39 4.85 2kvvA2 THR 56 HB -0.11 -0.08 0.14 -0.04 4.32 4.23 2kvvA2 THR 56 HG23 0.00 -0.00 -0.26 -0.04 1.22 0.92 2kvvA2 TRP 57 H 0.29 0.61 0.37 -0.55 7.97 8.69 2kvvA2 TRP 57 HA -0.13 0.15 0.76 -0.75 4.62 4.66 2kvvA2 TRP 57 HB2 -0.11 0.02 0.05 -0.04 3.23 3.15 2kvvA2 TRP 57 HB3 0.29 -0.07 -0.03 -0.04 3.23 3.39 2kvvA2 TRP 57 HD1 -0.12 0.15 -0.00 -0.04 7.22 7.21 2kvvA2 TRP 57 HE1 -0.06 0.07 -0.08 -0.04 10.20 10.10 2kvvA2 TRP 57 HE3 0.19 -0.04 -0.50 -0.04 7.59 7.20 2kvvA2 TRP 57 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.35 2kvvA2 TRP 57 HZ3 0.09 0.08 -0.06 -0.04 7.13 7.20 2kvvA2 TRP 57 HH2 0.03 0.01 -0.04 -0.04 7.19 7.16 2kvvA2 TYR 58 H 0.35 0.63 0.40 -0.55 8.29 9.13 2kvvA2 TYR 58 HA 0.32 0.26 1.06 -0.75 4.56 5.44 2kvvA2 TYR 58 HB2 0.16 -0.02 0.03 -0.04 3.06 3.19 2kvvA2 TYR 58 HB3 -0.06 0.06 0.04 -0.04 2.98 2.98 2kvvA2 TYR 58 HD2 0.12 0.04 -0.13 -0.04 7.15 7.13 2kvvA2 TYR 58 HE2 0.10 -0.11 -0.04 -0.04 6.85 6.76 2kvvA2 ASN 59 H -0.05 0.70 0.30 -0.55 8.53 8.93 2kvvA2 ASN 59 HA -0.51 0.21 0.72 -0.75 4.76 4.42 2kvvA2 ASN 59 HB2 -0.36 0.07 0.27 -0.04 2.88 2.83 2kvvA2 ASN 59 HB3 -0.42 -0.17 0.06 -0.04 2.79 2.22 2kvvA2 ASN 59 HD21 -0.25 0.33 0.02 -0.04 7.03 7.09 2kvvA2 ASN 59 HD22 -0.48 0.01 -0.15 -0.04 7.74 7.07 2kvvA2 TYR 60 H -0.02 0.76 0.36 -0.55 8.29 8.84 2kvvA2 TYR 60 HA -0.06 0.01 0.43 -0.75 4.56 4.18 2kvvA2 TYR 60 HB2 0.00 0.02 0.09 -0.04 3.06 3.14 2kvvA2 TYR 60 HB3 -0.06 0.05 0.20 -0.04 2.98 3.13 2kvvA2 TYR 60 HD2 -0.00 -0.01 -0.08 -0.04 7.15 7.01 2kvvA2 TYR 60 HE2 0.01 0.03 -0.13 -0.04 6.85 6.72 2kvvA2 PRO 61 HA -0.15 0.09 0.40 -0.51 4.44 4.28 2kvvA2 PRO 61 HB2 -0.11 0.06 -0.02 -0.04 2.28 2.17 2kvvA2 PRO 61 HB3 -0.04 0.08 0.14 -0.04 2.02 2.16 2kvvA2 PRO 61 HG2 -0.21 -0.00 0.05 -0.04 2.03 1.83 2kvvA2 PRO 61 HG3 -0.11 0.20 0.16 -0.04 2.03 2.23 2kvvA2 PRO 61 HD2 -0.15 0.02 0.19 -0.04 3.68 3.69 2kvvA2 PRO 61 HD3 0.07 0.18 0.24 -0.04 3.65 4.09 2kvvA2 GLU 62 H -0.27 0.13 -0.42 -0.55 8.60 7.49 2kvvA2 GLU 62 HA -0.27 0.10 0.54 -0.75 4.29 3.91 2kvvA2 GLU 62 HB2 -0.52 0.10 0.20 -0.04 2.09 1.83 2kvvA2 GLU 62 HB3 -1.13 0.00 0.03 -0.04 1.99 0.85 2kvvA2 GLU 62 HG2 -0.25 -0.13 0.04 -0.04 2.34 1.96 2kvvA2 GLU 62 HG3 -0.16 0.32 0.18 -0.04 2.34 2.64 2kvvA2 ILE 63 H -0.37 0.56 0.05 -0.55 8.25 7.95 2kvvA2 ILE 63 HA -0.21 0.02 0.46 -0.75 4.18 3.70 2kvvA2 ILE 63 HB -0.20 0.09 0.12 -0.04 1.89 1.86 2kvvA2 ILE 63 HG12 -0.81 -0.05 -0.00 -0.04 1.49 0.59 2kvvA2 ILE 63 HG13 -0.45 0.25 0.13 -0.04 1.21 1.10 2kvvA2 ILE 63 HG23 0.13 -0.02 -0.09 -0.04 0.93 0.91 2kvvA2 ILE 63 HD13 -0.12 -0.03 -0.12 -0.04 0.88 0.57 2kvvA2 ASN 64 H -0.37 0.61 -0.24 -0.55 8.53 7.99 2kvvA2 ASN 64 HA -0.25 0.03 0.43 -0.75 4.76 4.22 2kvvA2 ASN 64 HB2 -0.70 0.05 0.07 -0.04 2.88 2.26 2kvvA2 ASN 64 HB3 -0.27 0.14 0.12 -0.04 2.79 2.74 2kvvA2 ASN 64 HD21 -0.11 0.06 -0.23 -0.04 7.03 6.70 2kvvA2 ASN 64 HD22 -0.07 -0.02 -0.08 -0.04 7.74 7.53 2kvvA2 LYS 65 H -0.16 0.37 -0.26 -0.55 8.42 7.81 2kvvA2 LYS 65 HA -0.07 0.03 0.52 -0.75 4.32 4.04 2kvvA2 LYS 65 HB2 -0.07 0.02 0.17 -0.04 1.87 1.94 2kvvA2 LYS 65 HB3 -0.09 0.23 0.22 -0.04 1.79 2.12 2kvvA2 LYS 65 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 2kvvA2 LYS 65 HG3 0.01 -0.01 -0.23 -0.04 1.46 1.19 2kvvA2 LYS 65 HD2 -0.04 -0.04 0.13 -0.04 1.69 1.70 2kvvA2 LYS 65 HD3 -0.03 0.00 0.05 -0.04 1.68 1.66 2kvvA2 LYS 65 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2kvvA2 LYS 65 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2kvvA2 PHE 66 H 0.01 0.42 -0.16 -0.55 8.34 8.05 2kvvA2 PHE 66 HA -0.06 0.03 0.46 -0.75 4.62 4.29 2kvvA2 PHE 66 HB2 -0.05 0.03 0.10 -0.04 3.15 3.19 2kvvA2 PHE 66 HB3 -0.09 0.13 0.16 -0.04 3.06 3.22 2kvvA2 PHE 66 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.19 2kvvA2 PHE 66 HE2 -0.95 0.01 -0.04 -0.04 7.38 6.35 2kvvA2 PHE 66 HZ -0.59 0.02 -0.03 -0.04 7.32 6.68 2kvvA2 ILE 67 H -0.05 0.55 -0.26 -0.55 8.25 7.94 2kvvA2 ILE 67 HA -0.22 -0.02 0.43 -0.75 4.18 3.61 2kvvA2 ILE 67 HB -0.09 0.28 0.17 -0.04 1.89 2.20 2kvvA2 ILE 67 HG12 0.01 -0.09 -0.00 -0.04 1.49 1.37 2kvvA2 ILE 67 HG13 -0.04 0.31 0.05 -0.04 1.21 1.49 2kvvA2 ILE 67 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.74 2kvvA2 ILE 67 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.76 2kvvA2 ARG 68 H -0.13 0.40 -0.32 -0.55 8.46 7.86 2kvvA2 ARG 68 HA -0.11 0.02 0.44 -0.75 4.34 3.95 2kvvA2 ARG 68 HB2 -0.08 -0.00 0.15 -0.04 1.90 1.94 2kvvA2 ARG 68 HB3 -0.08 0.20 0.14 -0.04 1.80 2.02 2kvvA2 ARG 68 HG2 -0.05 -0.03 0.02 -0.04 1.67 1.57 2kvvA2 ARG 68 HG3 -0.07 -0.02 -0.04 -0.04 1.67 1.50 2kvvA2 ARG 68 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.13 2kvvA2 ARG 68 HD3 -0.06 -0.00 0.08 -0.04 3.22 3.20 2kvvA2 ASP 69 H -0.25 0.28 -0.34 -0.55 8.40 7.54 2kvvA2 ASP 69 HA -0.15 0.05 0.56 -0.75 4.63 4.33 2kvvA2 ASP 69 HB2 -0.10 -0.02 0.10 -0.04 2.71 2.65 2kvvA2 ASP 69 HB3 -0.45 0.12 0.19 -0.04 2.70 2.52 2kvvA2 SER 70 H -0.65 0.64 0.08 -0.55 8.46 7.98 2kvvA2 SER 70 HA -0.27 0.06 0.50 -0.75 4.49 4.03 2kvvA2 SER 70 HB2 -0.98 -0.06 0.05 -0.04 3.95 2.93 2kvvA2 SER 70 HB3 -0.37 0.04 0.06 -0.04 3.93 3.62 2kvvA2 LEU 71 H -0.24 0.33 -0.41 -0.55 8.37 7.50 2kvvA2 LEU 71 HA -0.18 -0.02 0.49 -0.75 4.35 3.89 2kvvA2 LEU 71 HB2 -0.12 0.19 0.15 -0.04 1.64 1.82 2kvvA2 LEU 71 HB3 -0.14 0.13 0.07 -0.04 1.64 1.67 2kvvA2 LEU 71 HG -0.06 -0.05 0.00 -0.04 1.64 1.49 2kvvA2 LEU 71 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 2kvvA2 LEU 71 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.84 2kvvA2 GLU 72 H -0.22 0.21 -0.33 -0.55 8.60 7.72 2kvvA2 GLU 72 HA -0.16 -0.01 0.52 -0.75 4.29 3.88 2kvvA2 GLU 72 HB2 -0.09 0.08 0.15 -0.04 2.09 2.19 2kvvA2 GLU 72 HB3 -0.06 0.05 0.04 -0.04 1.99 1.98 2kvvA2 GLU 72 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 2kvvA2 GLU 72 HG3 -0.01 -0.03 -0.00 -0.04 2.34 2.25 2kvvA2 HIS 73 H 0.04 0.13 0.11 -0.55 8.41 8.15 2kvvA2 HIS 73 HA 0.11 0.18 0.91 -0.75 4.63 5.08 2kvvA2 HIS 73 HB2 0.00 -0.03 0.12 -0.04 3.26 3.32 2kvvA2 HIS 73 HB3 0.02 -0.09 -0.05 -0.04 3.20 3.03 2kvvA2 HIS 73 HD2 -0.00 -0.04 -0.08 -0.04 6.97 6.81 2kvvA2 HIS 73 HE1 0.00 -0.09 0.03 -0.04 7.75 7.65 2kvvA2 HIS 74 H 0.40 0.24 0.07 -0.55 8.41 8.58 2kvvA2 HIS 74 HA 0.10 0.18 0.67 -0.75 4.63 4.82 2kvvA2 HIS 74 HB2 0.06 0.02 -0.04 -0.04 3.26 3.27 2kvvA2 HIS 74 HB3 0.05 -0.01 0.18 -0.04 3.20 3.37 2kvvA2 HIS 74 HD2 0.02 -0.03 0.06 -0.04 6.97 6.97 2kvvA2 HIS 74 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2kvvA2 HIS 75 H 0.25 0.16 -0.08 -0.55 8.41 8.20 2kvvA2 HIS 75 HA 0.04 0.06 0.52 -0.75 4.63 4.50 2kvvA2 HIS 75 HB2 0.04 -0.20 0.06 -0.04 3.26 3.12 2kvvA2 HIS 75 HB3 0.05 0.21 -0.05 -0.04 3.20 3.38 2kvvA2 HIS 75 HD2 0.11 -0.27 -0.00 -0.04 6.97 6.76 2kvvA2 HIS 75 HE1 0.06 0.03 -0.03 -0.04 7.75 7.76 2kvvA2 HIS 76 H 0.02 0.19 0.05 -0.55 8.41 8.12 2kvvA2 HIS 76 HA -0.15 0.20 0.47 -0.75 4.63 4.40 2kvvA2 HIS 76 HB2 -0.15 0.00 0.02 -0.04 3.26 3.09 2kvvA2 HIS 76 HB3 -0.35 -0.00 0.02 -0.04 3.20 2.83 2kvvA2 HIS 76 HD2 -0.07 -0.02 -0.02 -0.04 6.97 6.82 2kvvA2 HIS 76 HE1 -0.08 0.01 0.02 -0.04 7.75 7.65 2kvvA2 HIS 77 H 0.03 -0.11 -0.32 -0.55 8.41 7.47 2kvvA2 HIS 77 HA -0.06 0.25 0.87 -0.75 4.63 4.94 2kvvA2 HIS 77 HB2 0.08 -0.09 0.08 -0.04 3.26 3.29 2kvvA2 HIS 77 HB3 0.05 0.05 -0.02 -0.04 3.20 3.23 2kvvA2 HIS 77 HD2 0.05 0.00 -0.04 -0.04 6.97 6.95 2kvvA2 HIS 77 HE1 0.15 0.01 -0.04 -0.04 7.75 7.83 2kvvA2 HIS 78 H 0.24 0.04 -0.01 -0.55 8.41 8.13 2kvvA2 HIS 78 HA 0.20 0.18 0.17 -0.75 4.63 4.42 2kvvA2 HIS 78 HB2 0.07 0.21 -0.15 -0.04 3.26 3.35 2kvvA2 HIS 78 HB3 0.09 -0.04 -0.06 -0.04 3.20 3.14 2kvvA2 HIS 78 HD2 0.06 0.05 0.04 -0.04 6.97 7.07 2kvvA2 HIS 78 HE1 0.03 0.00 0.00 -0.04 7.75 7.75