============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 9 1.040 -9.411 3.221 -0.584 -99.200 -91.000 TRP6 9 1.020 -7.213 2.382 -0.371 -99.200 -91.000 TYR 13 0.840 -6.895 -1.304 4.328 -99.200 -91.000 PHE 19 1.000 0.937 -10.004 -2.969 -99.200 -91.000 TYR 23 0.840 1.543 -14.762 -2.267 -99.200 -91.000 PHE 26 1.000 2.892 -4.828 -2.995 -99.200 -91.000 TRP 37 1.040 -2.658 0.770 -4.306 -99.200 -91.000 TRP6 37 1.020 -1.426 1.233 -2.347 -99.200 -91.000 HIS 39 0.900 3.737 -0.951 -12.036 -99.200 -91.000 PHE 63 1.000 4.340 -2.230 1.379 -99.200 -91.000 TRP 65 1.040 6.778 1.724 4.711 -99.200 -91.000 TRP6 65 1.020 5.531 2.495 2.866 -99.200 -91.000 HIS 69 0.900 16.262 7.419 -4.292 -99.200 -91.000 HIS 70 0.900 18.623 6.715 1.872 -99.200 -91.000 HIS 71 0.900 11.603 13.664 -0.719 -99.200 -91.000 HIS 72 0.900 17.911 13.164 2.826 -99.200 -91.000 HIS 73 0.900 17.072 18.067 -3.574 -99.200 -91.000 HIS 74 0.900 24.870 12.509 -6.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ktaA5 MET 1 HA -0.00 -0.02 0.20 -0.75 4.52 3.95 2ktaA5 MET 1 HB2 -0.00 -0.11 0.08 -0.04 2.15 2.08 2ktaA5 MET 1 HB3 -0.00 0.01 -0.05 -0.04 2.03 1.94 2ktaA5 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.62 2ktaA5 MET 1 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.55 2ktaA5 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 2ktaA5 ASN 2 H -0.00 0.14 0.07 -0.55 8.53 8.19 2ktaA5 ASN 2 HA -0.00 0.23 0.85 -0.75 4.76 5.08 2ktaA5 ASN 2 HB2 0.00 -0.09 0.12 -0.04 2.88 2.87 2ktaA5 ASN 2 HB3 0.00 0.05 -0.13 -0.04 2.79 2.67 2ktaA5 ASN 2 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 2ktaA5 ASN 2 HD22 0.00 0.03 -0.15 -0.04 7.74 7.58 2ktaA5 GLN 3 H 0.00 0.19 0.08 -0.55 8.47 8.19 2ktaA5 GLN 3 HA 0.00 0.08 0.68 -0.75 4.36 4.37 2ktaA5 GLN 3 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2ktaA5 GLN 3 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2ktaA5 GLN 3 HG2 0.00 -0.02 0.17 -0.04 2.40 2.51 2ktaA5 GLN 3 HG3 0.00 0.03 0.20 -0.04 2.39 2.58 2ktaA5 GLN 3 HE21 0.00 0.00 0.05 -0.04 6.97 6.99 2ktaA5 GLN 3 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 2ktaA5 ASN 4 H 0.00 0.45 0.07 -0.55 8.53 8.51 2ktaA5 ASN 4 HA 0.01 0.18 0.71 -0.75 4.76 4.90 2ktaA5 ASN 4 HB2 0.01 0.02 0.14 -0.04 2.88 3.01 2ktaA5 ASN 4 HB3 0.00 -0.03 -0.06 -0.04 2.79 2.66 2ktaA5 ASN 4 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 2ktaA5 ASN 4 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 2ktaA5 LEU 5 H 0.01 -0.04 -0.41 -0.55 8.37 7.39 2ktaA5 LEU 5 HA 0.02 -0.08 0.36 -0.75 4.35 3.89 2ktaA5 LEU 5 HB2 0.01 0.32 0.40 -0.04 1.64 2.33 2ktaA5 LEU 5 HB3 0.02 -0.02 0.08 -0.04 1.64 1.67 2ktaA5 LEU 5 HG 0.01 -0.00 -0.34 -0.04 1.64 1.27 2ktaA5 LEU 5 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2ktaA5 LEU 5 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 2ktaA5 GLN 6 H 0.02 0.05 0.10 -0.55 8.47 8.10 2ktaA5 GLN 6 HA 0.01 0.27 0.65 -0.75 4.36 4.54 2ktaA5 GLN 6 HB2 0.01 0.03 0.03 -0.04 2.15 2.17 2ktaA5 GLN 6 HB3 0.01 0.04 -0.03 -0.04 2.02 1.99 2ktaA5 GLN 6 HG2 0.02 -0.08 -0.08 -0.04 2.40 2.23 2ktaA5 GLN 6 HG3 0.02 -0.02 -0.57 -0.04 2.39 1.77 2ktaA5 GLN 6 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 2ktaA5 GLN 6 HE22 0.00 0.06 -0.05 -0.04 7.69 7.66 2ktaA5 GLY 7 H 0.02 0.22 0.10 -0.55 8.43 8.22 2ktaA5 GLY 7 HA2 0.07 0.14 0.72 -0.51 4.01 4.42 2ktaA5 GLY 7 HA3 0.04 0.06 0.42 -0.51 4.01 4.02 2ktaA5 GLU 8 H 0.09 0.39 0.21 -0.55 8.60 8.75 2ktaA5 GLU 8 HA 0.06 0.07 0.20 -0.75 4.29 3.86 2ktaA5 GLU 8 HB2 0.07 0.13 0.14 -0.04 2.09 2.38 2ktaA5 GLU 8 HB3 0.13 0.01 0.07 -0.04 1.99 2.16 2ktaA5 GLU 8 HG2 0.08 0.07 0.00 -0.04 2.34 2.45 2ktaA5 GLU 8 HG3 0.10 -0.06 -0.02 -0.04 2.34 2.32 2ktaA5 TRP 9 H 0.29 0.13 -0.14 -0.55 7.97 7.70 2ktaA5 TRP 9 HA 0.07 0.10 0.49 -0.75 4.62 4.52 2ktaA5 TRP 9 HB2 0.07 0.07 0.08 -0.04 3.23 3.40 2ktaA5 TRP 9 HB3 0.03 -0.04 0.08 -0.04 3.23 3.26 2ktaA5 TRP 9 HD1 0.00 0.01 -0.04 -0.04 7.22 7.16 2ktaA5 TRP 9 HE1 -0.04 0.04 -0.05 -0.04 10.20 10.11 2ktaA5 TRP 9 HE3 0.14 -0.05 0.07 -0.04 7.59 7.72 2ktaA5 TRP 9 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.35 2ktaA5 TRP 9 HZ3 0.04 0.01 -0.08 -0.04 7.13 7.07 2ktaA5 TRP 9 HH2 0.22 0.04 -0.03 -0.04 7.19 7.37 2ktaA5 MET 10 H 0.01 0.07 -0.20 -0.55 8.47 7.80 2ktaA5 MET 10 HA -0.56 0.07 0.36 -0.75 4.52 3.64 2ktaA5 MET 10 HB2 -0.12 -0.03 0.13 -0.04 2.15 2.08 2ktaA5 MET 10 HB3 -0.07 0.12 0.12 -0.04 2.03 2.16 2ktaA5 MET 10 HG2 -0.07 0.02 0.01 -0.04 2.63 2.56 2ktaA5 MET 10 HG3 -0.11 0.00 -0.04 -0.04 2.56 2.38 2ktaA5 MET 10 HE3 -0.35 -0.01 0.05 -0.04 2.10 1.75 2ktaA5 LYS 11 H -0.04 0.46 -0.32 -0.55 8.42 7.97 2ktaA5 LYS 11 HA -0.07 0.09 0.49 -0.75 4.32 4.08 2ktaA5 LYS 11 HB2 -0.02 0.01 -0.01 -0.04 1.87 1.81 2ktaA5 LYS 11 HB3 -0.00 0.04 0.10 -0.04 1.79 1.89 2ktaA5 LYS 11 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 2ktaA5 LYS 11 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.36 2ktaA5 LYS 11 HD2 -0.04 -0.04 -0.64 -0.04 1.69 0.93 2ktaA5 LYS 11 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.53 2ktaA5 LYS 11 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2ktaA5 LYS 11 HE3 0.01 0.06 -0.00 -0.04 2.99 3.02 2ktaA5 ASN 12 H 0.00 0.88 0.07 -0.55 8.53 8.93 2ktaA5 ASN 12 HA -0.10 -0.05 0.42 -0.75 4.76 4.28 2ktaA5 ASN 12 HB2 0.25 0.09 0.21 -0.04 2.88 3.39 2ktaA5 ASN 12 HB3 -0.09 -0.05 -0.01 -0.04 2.79 2.60 2ktaA5 ASN 12 HD21 0.35 -0.02 -0.09 -0.04 7.03 7.23 2ktaA5 ASN 12 HD22 0.17 -0.03 -0.07 -0.04 7.74 7.77 2ktaA5 TYR 13 H -0.29 0.61 -0.32 -0.55 8.29 7.74 2ktaA5 TYR 13 HA -0.46 0.02 0.46 -0.75 4.56 3.83 2ktaA5 TYR 13 HB2 -1.31 0.02 0.08 -0.04 3.06 1.80 2ktaA5 TYR 13 HB3 -0.56 0.20 0.15 -0.04 2.98 2.73 2ktaA5 TYR 13 HD2 -0.30 0.01 0.00 -0.04 7.15 6.82 2ktaA5 TYR 13 HE2 -0.07 0.01 -0.04 -0.04 6.85 6.70 2ktaA5 GLU 14 H -0.17 0.43 -0.11 -0.55 8.60 8.20 2ktaA5 GLU 14 HA -0.29 0.03 0.47 -0.75 4.29 3.74 2ktaA5 GLU 14 HB2 -0.11 0.12 0.21 -0.04 2.09 2.27 2ktaA5 GLU 14 HB3 -0.11 -0.03 0.06 -0.04 1.99 1.87 2ktaA5 GLU 14 HG2 -0.09 0.09 0.15 -0.04 2.34 2.45 2ktaA5 GLU 14 HG3 -0.07 -0.02 0.06 -0.04 2.34 2.26 2ktaA5 GLU 15 H -0.15 0.70 -0.12 -0.55 8.60 8.48 2ktaA5 GLU 15 HA -0.06 0.04 0.36 -0.75 4.29 3.87 2ktaA5 GLU 15 HB2 -0.08 0.08 0.04 -0.04 2.09 2.08 2ktaA5 GLU 15 HB3 -0.15 0.06 0.14 -0.04 1.99 1.99 2ktaA5 GLU 15 HG2 -0.10 -0.03 -0.05 -0.04 2.34 2.12 2ktaA5 GLU 15 HG3 -0.03 0.05 0.05 -0.04 2.34 2.36 2ktaA5 LEU 16 H -0.25 0.56 -0.28 -0.55 8.37 7.85 2ktaA5 LEU 16 HA -0.15 0.01 0.53 -0.75 4.35 3.98 2ktaA5 LEU 16 HB2 -0.47 -0.00 0.11 -0.04 1.64 1.24 2ktaA5 LEU 16 HB3 -0.35 0.13 0.16 -0.04 1.64 1.54 2ktaA5 LEU 16 HG -0.02 -0.07 0.04 -0.04 1.64 1.55 2ktaA5 LEU 16 HD13 -0.59 -0.01 -0.03 -0.04 0.93 0.26 2ktaA5 LEU 16 HD23 -0.15 0.00 -0.22 -0.04 0.89 0.49 2ktaA5 LYS 17 H -0.29 0.59 -0.01 -0.55 8.42 8.15 2ktaA5 LYS 17 HA -0.12 0.03 0.45 -0.75 4.32 3.92 2ktaA5 LYS 17 HB2 -0.25 0.04 0.24 -0.04 1.87 1.85 2ktaA5 LYS 17 HB3 -0.19 0.01 0.03 -0.04 1.79 1.60 2ktaA5 LYS 17 HG2 -0.43 -0.01 0.04 -0.04 1.46 1.01 2ktaA5 LYS 17 HG3 -0.70 0.22 0.14 -0.04 1.46 1.07 2ktaA5 LYS 17 HD2 -1.41 -0.05 -0.09 -0.04 1.69 0.09 2ktaA5 LYS 17 HD3 -0.56 -0.06 -0.10 -0.04 1.68 0.92 2ktaA5 LYS 17 HE2 -0.21 0.02 -0.00 -0.04 2.99 2.76 2ktaA5 LYS 17 HE3 -0.23 0.02 -0.01 -0.04 2.99 2.73 2ktaA5 SER 18 H -0.10 0.64 -0.02 -0.55 8.46 8.43 2ktaA5 SER 18 HA -0.06 0.05 0.36 -0.75 4.49 4.09 2ktaA5 SER 18 HB2 -0.05 -0.02 0.03 -0.04 3.95 3.87 2ktaA5 SER 18 HB3 -0.06 -0.01 0.10 -0.04 3.93 3.91 2ktaA5 PHE 19 H 0.12 0.22 -0.66 -0.55 8.34 7.46 2ktaA5 PHE 19 HA 0.09 0.05 0.51 -0.75 4.62 4.51 2ktaA5 PHE 19 HB2 -0.03 0.20 0.18 -0.04 3.15 3.46 2ktaA5 PHE 19 HB3 0.03 0.07 0.18 -0.04 3.06 3.30 2ktaA5 PHE 19 HD2 0.19 -0.00 -0.22 -0.04 7.28 7.20 2ktaA5 PHE 19 HE2 0.07 0.10 -0.15 -0.04 7.38 7.35 2ktaA5 PHE 19 HZ -0.14 -0.01 -0.06 -0.04 7.32 7.07 2ktaA5 VAL 20 H 0.23 0.77 0.08 -0.55 8.24 8.77 2ktaA5 VAL 20 HA 0.24 -0.19 0.53 -0.75 4.13 3.95 2ktaA5 VAL 20 HB 0.08 0.14 0.17 -0.04 2.12 2.47 2ktaA5 VAL 20 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.75 2ktaA5 VAL 20 HG23 0.31 -0.02 0.03 -0.04 0.95 1.23 2ktaA5 ARG 21 H -0.01 0.56 -0.18 -0.55 8.46 8.28 2ktaA5 ARG 21 HA -0.04 0.12 0.47 -0.75 4.34 4.13 2ktaA5 ARG 21 HB2 -0.06 -0.03 0.10 -0.04 1.90 1.87 2ktaA5 ARG 21 HB3 -0.05 0.01 0.08 -0.04 1.80 1.80 2ktaA5 ARG 21 HG2 -0.08 0.05 0.11 -0.04 1.67 1.71 2ktaA5 ARG 21 HG3 -0.11 0.04 -0.35 -0.04 1.67 1.21 2ktaA5 ARG 21 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.08 2ktaA5 ARG 21 HD3 -0.07 -0.07 -0.04 -0.04 3.22 3.00 2ktaA5 LYS 22 H -0.16 0.13 -0.63 -0.55 8.42 7.20 2ktaA5 LYS 22 HA -0.32 0.09 0.58 -0.75 4.32 3.92 2ktaA5 LYS 22 HB2 -0.31 0.28 0.19 -0.04 1.87 1.99 2ktaA5 LYS 22 HB3 -0.82 -0.04 0.19 -0.04 1.79 1.08 2ktaA5 LYS 22 HG2 -1.18 -0.01 -0.05 -0.04 1.46 0.17 2ktaA5 LYS 22 HG3 -0.41 -0.03 0.05 -0.04 1.46 1.04 2ktaA5 LYS 22 HD2 -0.21 0.01 -0.03 -0.04 1.69 1.42 2ktaA5 LYS 22 HD3 -0.37 -0.05 -0.03 -0.04 1.68 1.20 2ktaA5 LYS 22 HE2 -0.17 0.00 -0.00 -0.04 2.99 2.78 2ktaA5 LYS 22 HE3 -0.06 -0.06 -0.02 -0.04 2.99 2.82 2ktaA5 TYR 23 H -0.28 0.60 0.21 -0.55 8.29 8.26 2ktaA5 TYR 23 HA -0.14 0.17 0.93 -0.75 4.56 4.77 2ktaA5 TYR 23 HB2 -0.54 0.02 -0.02 -0.04 3.06 2.48 2ktaA5 TYR 23 HB3 -0.18 -0.01 0.07 -0.04 2.98 2.82 2ktaA5 TYR 23 HD2 -0.98 0.03 0.02 -0.04 7.15 6.18 2ktaA5 TYR 23 HE2 -0.23 -0.04 -0.03 -0.04 6.85 6.51 2ktaA5 ARG 24 H -0.00 0.04 0.10 -0.55 8.46 8.04 2ktaA5 ARG 24 HA 0.06 0.06 0.56 -0.75 4.34 4.26 2ktaA5 ARG 24 HB2 0.00 0.19 0.01 -0.04 1.90 2.06 2ktaA5 ARG 24 HB3 -0.01 -0.10 0.13 -0.04 1.80 1.78 2ktaA5 ARG 24 HG2 -0.03 0.09 -0.12 -0.04 1.67 1.57 2ktaA5 ARG 24 HG3 -0.02 -0.09 -0.04 -0.04 1.67 1.48 2ktaA5 ARG 24 HD2 0.01 -0.04 0.11 -0.04 3.22 3.26 2ktaA5 ARG 24 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.20 2ktaA5 ARG 25 H 0.18 0.01 0.10 -0.55 8.46 8.20 2ktaA5 ARG 25 HA -0.06 -0.07 0.33 -0.75 4.34 3.78 2ktaA5 ARG 25 HB2 -0.12 0.13 -0.43 -0.04 1.90 1.44 2ktaA5 ARG 25 HB3 -0.14 0.03 0.05 -0.04 1.80 1.69 2ktaA5 ARG 25 HG2 -0.70 -0.07 0.12 -0.04 1.67 0.98 2ktaA5 ARG 25 HG3 -0.43 0.00 0.03 -0.04 1.67 1.24 2ktaA5 ARG 25 HD2 -0.45 0.01 -0.07 -0.04 3.22 2.66 2ktaA5 ARG 25 HD3 -0.90 -0.18 0.06 -0.04 3.22 2.15 2ktaA5 PHE 26 H -0.46 0.11 -0.02 -0.55 8.34 7.42 2ktaA5 PHE 26 HA 0.16 0.33 0.59 -0.75 4.62 4.95 2ktaA5 PHE 26 HB2 -0.02 -0.22 0.07 -0.04 3.15 2.95 2ktaA5 PHE 26 HB3 0.20 0.15 -0.07 -0.04 3.06 3.30 2ktaA5 PHE 26 HD2 0.08 -0.01 -0.11 -0.04 7.28 7.20 2ktaA5 PHE 26 HE2 0.05 0.02 -0.01 -0.04 7.38 7.39 2ktaA5 PHE 26 HZ -0.04 0.01 -0.02 -0.04 7.32 7.22 2ktaA5 PRO 27 HA -0.01 0.08 0.69 -0.51 4.44 4.69 2ktaA5 PRO 27 HB2 0.00 0.07 0.14 -0.04 2.28 2.45 2ktaA5 PRO 27 HB3 -0.05 0.03 0.08 -0.04 2.02 2.03 2ktaA5 PRO 27 HG2 -0.01 0.11 0.05 -0.04 2.03 2.14 2ktaA5 PRO 27 HG3 -0.08 0.02 -0.00 -0.04 2.03 1.93 2ktaA5 PRO 27 HD2 0.08 0.15 0.04 -0.04 3.68 3.90 2ktaA5 PRO 27 HD3 0.05 0.23 -0.30 -0.04 3.65 3.58 2ktaA5 LYS 28 H 0.10 0.26 0.14 -0.55 8.42 8.35 2ktaA5 LYS 28 HA 0.09 0.01 0.27 -0.75 4.32 3.93 2ktaA5 LYS 28 HB2 0.04 0.31 0.09 -0.04 1.87 2.27 2ktaA5 LYS 28 HB3 0.05 -0.00 0.15 -0.04 1.79 1.95 2ktaA5 LYS 28 HG2 0.05 -0.00 -0.02 -0.04 1.46 1.45 2ktaA5 LYS 28 HG3 0.04 -0.11 -0.29 -0.04 1.46 1.05 2ktaA5 LYS 28 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 2ktaA5 LYS 28 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.60 2ktaA5 LYS 28 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 2ktaA5 LYS 28 HE3 0.02 -0.06 -0.14 -0.04 2.99 2.76 2ktaA5 SER 29 H 0.15 0.02 -0.67 -0.55 8.46 7.42 2ktaA5 SER 29 HA 0.06 0.20 0.32 -0.75 4.49 4.32 2ktaA5 SER 29 HB2 0.16 -0.13 0.01 -0.04 3.95 3.95 2ktaA5 SER 29 HB3 0.15 0.05 -0.01 -0.04 3.93 4.07 2ktaA5 THR 30 H 0.03 0.04 -0.15 -0.55 8.28 7.65 2ktaA5 THR 30 HA -0.12 -0.06 0.27 -0.75 4.39 3.73 2ktaA5 THR 30 HB 0.01 0.13 0.08 -0.04 4.32 4.50 2ktaA5 THR 30 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 2ktaA5 GLU 31 H -0.18 -0.02 -0.38 -0.55 8.60 7.48 2ktaA5 GLU 31 HA -0.06 0.20 0.63 -0.75 4.29 4.31 2ktaA5 GLU 31 HB2 -0.05 -0.05 -0.03 -0.04 2.09 1.92 2ktaA5 GLU 31 HB3 0.05 -0.01 -0.06 -0.04 1.99 1.93 2ktaA5 GLU 31 HG2 -0.00 0.20 -0.16 -0.04 2.34 2.34 2ktaA5 GLU 31 HG3 0.01 0.03 -0.04 -0.04 2.34 2.29 2ktaA5 GLY 32 H -0.06 0.21 0.16 -0.55 8.43 8.19 2ktaA5 GLY 32 HA2 -0.05 0.12 0.34 -0.51 4.01 3.90 2ktaA5 GLY 32 HA3 -0.12 0.04 0.35 -0.51 4.01 3.77 2ktaA5 ASN 33 H -0.09 0.20 0.17 -0.55 8.53 8.26 2ktaA5 ASN 33 HA -0.02 0.15 0.55 -0.75 4.76 4.68 2ktaA5 ASN 33 HB2 -0.05 0.02 0.09 -0.04 2.88 2.90 2ktaA5 ASN 33 HB3 0.05 0.02 0.08 -0.04 2.79 2.89 2ktaA5 ASN 33 HD21 -0.04 -0.02 0.09 -0.04 7.03 7.01 2ktaA5 ASN 33 HD22 -0.01 0.06 0.01 -0.04 7.74 7.77 2ktaA5 LEU 34 H -0.27 0.13 -0.18 -0.55 8.37 7.50 2ktaA5 LEU 34 HA -0.15 0.02 0.36 -0.75 4.35 3.83 2ktaA5 LEU 34 HB2 -0.93 0.26 0.02 -0.04 1.64 0.95 2ktaA5 LEU 34 HB3 -1.32 -0.00 0.00 -0.04 1.64 0.28 2ktaA5 LEU 34 HG -0.44 -0.09 -0.01 -0.04 1.64 1.06 2ktaA5 LEU 34 HD13 -0.82 0.04 -0.08 -0.04 0.93 0.02 2ktaA5 LEU 34 HD23 -0.48 0.00 -0.06 -0.04 0.89 0.31 2ktaA5 GLY 35 H -0.28 0.54 -0.57 -0.55 8.43 7.57 2ktaA5 GLY 35 HA2 -0.25 -0.07 0.39 -0.51 4.01 3.58 2ktaA5 GLY 35 HA3 -0.18 0.24 -0.04 -0.51 4.01 3.52 2ktaA5 GLY 36 H -0.08 0.25 -0.42 -0.55 8.43 7.64 2ktaA5 GLY 36 HA2 -0.00 0.11 0.54 -0.51 4.01 4.14 2ktaA5 GLY 36 HA3 0.04 0.07 0.27 -0.51 4.01 3.87 2ktaA5 TRP 37 H 0.14 0.43 -0.07 -0.55 7.97 7.92 2ktaA5 TRP 37 HA -0.01 0.02 0.37 -0.75 4.62 4.25 2ktaA5 TRP 37 HB2 -0.07 0.04 0.08 -0.04 3.23 3.23 2ktaA5 TRP 37 HB3 -0.05 0.07 0.11 -0.04 3.23 3.32 2ktaA5 TRP 37 HD1 0.05 -0.01 -0.04 -0.04 7.22 7.18 2ktaA5 TRP 37 HE1 0.07 -0.02 -0.04 -0.04 10.20 10.16 2ktaA5 TRP 37 HE3 0.10 0.03 -0.17 -0.04 7.59 7.51 2ktaA5 TRP 37 HZ2 0.12 -0.01 -0.05 -0.04 7.44 7.46 2ktaA5 TRP 37 HZ3 -0.05 0.03 -0.07 -0.04 7.13 7.00 2ktaA5 TRP 37 HH2 0.14 0.02 -0.06 -0.04 7.19 7.25 2ktaA5 CYS 38 H 0.19 0.70 -0.10 -0.55 8.50 8.74 2ktaA5 CYS 38 HA 0.20 0.02 0.37 -0.75 4.58 4.42 2ktaA5 CYS 38 HB2 0.24 -0.01 0.07 -0.04 2.97 3.23 2ktaA5 CYS 38 HB3 0.63 0.01 0.11 -0.04 2.97 3.67 2ktaA5 HIS 39 H -0.05 0.24 -0.52 -0.55 8.41 7.54 2ktaA5 HIS 39 HA 0.02 0.05 0.44 -0.75 4.63 4.39 2ktaA5 HIS 39 HB2 0.01 0.17 0.22 -0.04 3.26 3.62 2ktaA5 HIS 39 HB3 -0.00 -0.03 0.03 -0.04 3.20 3.15 2ktaA5 HIS 39 HD2 0.04 -0.06 -0.02 -0.04 6.97 6.89 2ktaA5 HIS 39 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.62 2ktaA5 THR 40 H 0.01 0.53 -0.06 -0.55 8.28 8.21 2ktaA5 THR 40 HA -0.05 0.08 0.56 -0.75 4.39 4.23 2ktaA5 THR 40 HB -0.22 0.07 0.08 -0.04 4.32 4.22 2ktaA5 THR 40 HG23 -0.13 -0.02 0.05 -0.04 1.22 1.08 2ktaA5 GLN 41 H -0.14 0.35 -0.37 -0.55 8.47 7.75 2ktaA5 GLN 41 HA -0.24 0.01 0.53 -0.75 4.36 3.89 2ktaA5 GLN 41 HB2 -0.28 0.23 0.13 -0.04 2.15 2.18 2ktaA5 GLN 41 HB3 -0.03 0.02 -0.05 -0.04 2.02 1.92 2ktaA5 GLN 41 HG2 -0.48 -0.01 -0.04 -0.04 2.40 1.83 2ktaA5 GLN 41 HG3 -0.23 -0.07 0.04 -0.04 2.39 2.10 2ktaA5 GLN 41 HE21 -1.05 0.51 0.05 -0.04 6.97 6.44 2ktaA5 GLN 41 HE22 -1.36 -0.07 -0.05 -0.04 7.69 6.17 2ktaA5 ARG 42 H 0.00 0.45 -0.26 -0.55 8.46 8.11 2ktaA5 ARG 42 HA 0.03 0.02 0.49 -0.75 4.34 4.13 2ktaA5 ARG 42 HB2 0.02 0.22 0.18 -0.04 1.90 2.27 2ktaA5 ARG 42 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 2ktaA5 ARG 42 HG2 0.09 0.29 0.16 -0.04 1.67 2.17 2ktaA5 ARG 42 HG3 0.08 -0.03 0.08 -0.04 1.67 1.75 2ktaA5 ARG 42 HD2 0.03 -0.01 0.05 -0.04 3.22 3.24 2ktaA5 ARG 42 HD3 0.06 -0.04 0.05 -0.04 3.22 3.25 2ktaA5 LYS 43 H -0.03 0.25 -0.31 -0.55 8.42 7.77 2ktaA5 LYS 43 HA -0.03 0.05 0.37 -0.75 4.32 3.96 2ktaA5 LYS 43 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 2ktaA5 LYS 43 HB3 -0.07 0.30 0.20 -0.04 1.79 2.18 2ktaA5 LYS 43 HG2 -0.05 -0.02 -0.26 -0.04 1.46 1.09 2ktaA5 LYS 43 HG3 -0.04 -0.01 0.00 -0.04 1.46 1.38 2ktaA5 LYS 43 HD2 -0.06 -0.01 0.04 -0.04 1.69 1.62 2ktaA5 LYS 43 HD3 -0.08 0.02 0.02 -0.04 1.68 1.60 2ktaA5 LYS 43 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2ktaA5 LYS 43 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.85 2ktaA5 MET 44 H -0.09 0.37 -0.08 -0.55 8.47 8.12 2ktaA5 MET 44 HA -0.08 0.03 0.31 -0.75 4.52 4.03 2ktaA5 MET 44 HB2 -0.11 0.09 0.08 -0.04 2.15 2.17 2ktaA5 MET 44 HB3 -0.10 -0.08 -0.08 -0.04 2.03 1.73 2ktaA5 MET 44 HG2 -0.17 0.24 0.17 -0.04 2.63 2.83 2ktaA5 MET 44 HG3 -0.20 -0.03 -0.01 -0.04 2.56 2.28 2ktaA5 MET 44 HE3 -0.15 0.04 0.00 -0.04 2.10 1.95 2ktaA5 ARG 45 H -0.04 0.69 -0.21 -0.55 8.46 8.34 2ktaA5 ARG 45 HA -0.08 -0.04 0.32 -0.75 4.34 3.78 2ktaA5 ARG 45 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 2ktaA5 ARG 45 HB3 0.07 0.00 0.10 -0.04 1.80 1.93 2ktaA5 ARG 45 HG2 0.10 -0.08 0.01 -0.04 1.67 1.66 2ktaA5 ARG 45 HG3 0.01 0.23 0.27 -0.04 1.67 2.15 2ktaA5 ARG 45 HD2 0.05 -0.06 0.03 -0.04 3.22 3.21 2ktaA5 ARG 45 HD3 0.00 0.07 -0.10 -0.04 3.22 3.15 2ktaA5 LYS 46 H -0.04 0.52 -0.10 -0.55 8.42 8.25 2ktaA5 LYS 46 HA -0.05 0.10 0.58 -0.75 4.32 4.19 2ktaA5 LYS 46 HB2 0.02 -0.05 0.11 -0.04 1.87 1.92 2ktaA5 LYS 46 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.82 2ktaA5 LYS 46 HG2 -0.03 0.34 0.21 -0.04 1.46 1.95 2ktaA5 LYS 46 HG3 -0.01 0.02 -0.13 -0.04 1.46 1.29 2ktaA5 LYS 46 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 2ktaA5 LYS 46 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 2ktaA5 LYS 46 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.78 2ktaA5 LYS 46 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2ktaA5 GLN 47 H -0.06 0.25 -0.33 -0.55 8.47 7.77 2ktaA5 GLN 47 HA 0.02 0.13 0.71 -0.75 4.36 4.46 2ktaA5 GLN 47 HB2 -0.05 0.03 0.13 -0.04 2.15 2.22 2ktaA5 GLN 47 HB3 -0.02 -0.06 0.05 -0.04 2.02 1.95 2ktaA5 GLN 47 HG2 0.00 -0.01 0.01 -0.04 2.40 2.35 2ktaA5 GLN 47 HG3 -0.02 0.11 0.01 -0.04 2.39 2.45 2ktaA5 GLN 47 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 2ktaA5 GLN 47 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 2ktaA5 GLY 48 H -0.15 0.22 -0.27 -0.55 8.43 7.67 2ktaA5 GLY 48 HA2 -0.20 0.03 0.32 -0.51 4.01 3.66 2ktaA5 GLY 48 HA3 -0.15 0.09 0.47 -0.51 4.01 3.91 2ktaA5 LYS 49 H -0.08 0.44 0.01 -0.55 8.42 8.23 2ktaA5 LYS 49 HA -0.05 0.21 0.73 -0.75 4.32 4.44 2ktaA5 LYS 49 HB2 -0.07 -0.08 -0.01 -0.04 1.87 1.67 2ktaA5 LYS 49 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.71 2ktaA5 LYS 49 HG2 -0.04 0.10 -0.18 -0.04 1.46 1.30 2ktaA5 LYS 49 HG3 -0.04 0.00 -0.19 -0.04 1.46 1.19 2ktaA5 LYS 49 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 2ktaA5 LYS 49 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 2ktaA5 LYS 49 HE2 -0.05 0.01 -0.08 -0.04 2.99 2.83 2ktaA5 LYS 49 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 2ktaA5 LEU 50 H -0.09 0.10 -0.16 -0.55 8.37 7.68 2ktaA5 LEU 50 HA -0.08 0.05 0.41 -0.75 4.35 3.97 2ktaA5 LEU 50 HB2 -0.08 0.00 -0.12 -0.04 1.64 1.40 2ktaA5 LEU 50 HB3 -0.08 0.03 -0.20 -0.04 1.64 1.35 2ktaA5 LEU 50 HG -0.10 -0.06 -0.01 -0.04 1.64 1.44 2ktaA5 LEU 50 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.90 2ktaA5 LEU 50 HD23 0.02 0.01 -0.02 -0.04 0.89 0.85 2ktaA5 PRO 51 HA -0.03 0.14 0.51 -0.51 4.44 4.55 2ktaA5 PRO 51 HB2 0.03 -0.24 0.05 -0.04 2.28 2.08 2ktaA5 PRO 51 HB3 -0.01 0.14 0.13 -0.04 2.02 2.24 2ktaA5 PRO 51 HG2 0.06 -0.09 0.13 -0.04 2.03 2.09 2ktaA5 PRO 51 HG3 -0.01 0.09 0.10 -0.04 2.03 2.16 2ktaA5 PRO 51 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 2ktaA5 PRO 51 HD3 -0.06 0.25 0.22 -0.04 3.65 4.01 2ktaA5 ASN 52 H -0.03 0.27 0.19 -0.55 8.53 8.42 2ktaA5 ASN 52 HA -0.09 0.14 0.39 -0.75 4.76 4.45 2ktaA5 ASN 52 HB2 -0.05 0.12 0.15 -0.04 2.88 3.06 2ktaA5 ASN 52 HB3 -0.02 -0.03 0.08 -0.04 2.79 2.78 2ktaA5 ASN 52 HD21 -0.04 0.04 0.02 -0.04 7.03 7.01 2ktaA5 ASN 52 HD22 -0.05 0.02 -0.00 -0.04 7.74 7.68 2ktaA5 ASP 53 H 0.01 0.10 -0.15 -0.55 8.40 7.81 2ktaA5 ASP 53 HA 0.04 0.12 0.34 -0.75 4.63 4.38 2ktaA5 ASP 53 HB2 0.05 -0.04 0.06 -0.04 2.71 2.74 2ktaA5 ASP 53 HB3 0.05 0.06 0.00 -0.04 2.70 2.77 2ktaA5 ARG 54 H 0.09 0.16 -0.30 -0.55 8.46 7.85 2ktaA5 ARG 54 HA 0.19 0.06 0.34 -0.75 4.34 4.18 2ktaA5 ARG 54 HB2 0.33 -0.00 0.07 -0.04 1.90 2.25 2ktaA5 ARG 54 HB3 0.17 -0.03 0.09 -0.04 1.80 1.99 2ktaA5 ARG 54 HG2 0.19 -0.01 0.00 -0.04 1.67 1.81 2ktaA5 ARG 54 HG3 0.20 0.19 -0.12 -0.04 1.67 1.90 2ktaA5 ARG 54 HD2 0.51 0.02 -0.14 -0.04 3.22 3.58 2ktaA5 ARG 54 HD3 0.44 -0.04 -0.40 -0.04 3.22 3.17 2ktaA5 ARG 55 H 0.10 0.33 -0.40 -0.55 8.46 7.93 2ktaA5 ARG 55 HA 0.55 0.04 0.46 -0.75 4.34 4.63 2ktaA5 ARG 55 HB2 -0.25 0.02 0.05 -0.04 1.90 1.68 2ktaA5 ARG 55 HB3 -0.08 0.27 0.18 -0.04 1.80 2.12 2ktaA5 ARG 55 HG2 -0.10 -0.01 -0.26 -0.04 1.67 1.25 2ktaA5 ARG 55 HG3 -1.11 -0.02 -0.00 -0.04 1.67 0.50 2ktaA5 ARG 55 HD2 -0.29 0.01 -0.01 -0.04 3.22 2.89 2ktaA5 ARG 55 HD3 -0.57 -0.00 -0.05 -0.04 3.22 2.56 2ktaA5 LEU 56 H 0.11 0.43 -0.22 -0.55 8.37 8.15 2ktaA5 LEU 56 HA 0.16 0.07 0.46 -0.75 4.35 4.29 2ktaA5 LEU 56 HB2 0.08 0.18 0.19 -0.04 1.64 2.04 2ktaA5 LEU 56 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 2ktaA5 LEU 56 HG 0.07 -0.00 0.02 -0.04 1.64 1.68 2ktaA5 LEU 56 HD13 0.02 0.04 -0.04 -0.04 0.93 0.91 2ktaA5 LEU 56 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2ktaA5 LEU 57 H 0.18 0.31 -0.23 -0.55 8.37 8.08 2ktaA5 LEU 57 HA 0.16 0.06 0.50 -0.75 4.35 4.32 2ktaA5 LEU 57 HB2 0.27 0.17 0.15 -0.04 1.64 2.18 2ktaA5 LEU 57 HB3 0.31 -0.03 0.05 -0.04 1.64 1.92 2ktaA5 LEU 57 HG 0.14 0.23 0.04 -0.04 1.64 2.01 2ktaA5 LEU 57 HD13 0.07 -0.03 -0.03 -0.04 0.93 0.90 2ktaA5 LEU 57 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2ktaA5 LEU 58 H 0.29 0.48 -0.23 -0.55 8.37 8.36 2ktaA5 LEU 58 HA 0.11 0.02 0.53 -0.75 4.35 4.26 2ktaA5 LEU 58 HB2 0.53 0.20 0.17 -0.04 1.64 2.50 2ktaA5 LEU 58 HB3 0.05 -0.06 0.07 -0.04 1.64 1.66 2ktaA5 LEU 58 HG 0.26 0.18 0.06 -0.04 1.64 2.10 2ktaA5 LEU 58 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2ktaA5 LEU 58 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.60 2ktaA5 ASP 59 H 0.32 0.38 -0.24 -0.55 8.40 8.30 2ktaA5 ASP 59 HA 0.24 0.07 0.41 -0.75 4.63 4.59 2ktaA5 ASP 59 HB2 0.33 0.05 0.12 -0.04 2.71 3.17 2ktaA5 ASP 59 HB3 0.19 0.13 0.17 -0.04 2.70 3.15 2ktaA5 LYS 60 H 0.14 0.35 -0.41 -0.55 8.42 7.95 2ktaA5 LYS 60 HA 0.07 0.03 0.37 -0.75 4.32 4.05 2ktaA5 LYS 60 HB2 0.10 0.12 0.21 -0.04 1.87 2.27 2ktaA5 LYS 60 HB3 0.06 -0.02 -0.04 -0.04 1.79 1.75 2ktaA5 LYS 60 HG2 0.07 -0.06 0.03 -0.04 1.46 1.45 2ktaA5 LYS 60 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 2ktaA5 LYS 60 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.68 2ktaA5 LYS 60 HD3 0.09 0.09 -0.01 -0.04 1.68 1.81 2ktaA5 LYS 60 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.95 2ktaA5 LYS 60 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 2ktaA5 ILE 61 H 0.08 0.23 -0.27 -0.55 8.25 7.74 2ktaA5 ILE 61 HA 0.02 0.14 0.63 -0.75 4.18 4.21 2ktaA5 ILE 61 HB 0.01 -0.01 0.09 -0.04 1.89 1.93 2ktaA5 ILE 61 HG12 0.05 0.12 0.19 -0.04 1.49 1.81 2ktaA5 ILE 61 HG13 0.09 0.01 -0.02 -0.04 1.21 1.24 2ktaA5 ILE 61 HG23 -0.06 -0.02 0.01 -0.04 0.93 0.83 2ktaA5 ILE 61 HD13 -0.06 -0.03 -0.01 -0.04 0.88 0.73 2ktaA5 GLY 62 H 0.09 0.17 -0.41 -0.55 8.43 7.74 2ktaA5 GLY 62 HA2 0.05 0.08 0.19 -0.51 4.01 3.82 2ktaA5 GLY 62 HA3 0.03 0.17 0.67 -0.51 4.01 4.36 2ktaA5 PHE 63 H 0.16 0.63 0.11 -0.55 8.34 8.69 2ktaA5 PHE 63 HA -0.19 0.01 0.68 -0.75 4.62 4.37 2ktaA5 PHE 63 HB2 -0.12 -0.01 0.09 -0.04 3.15 3.07 2ktaA5 PHE 63 HB3 -0.20 -0.07 0.04 -0.04 3.06 2.78 2ktaA5 PHE 63 HD2 -0.90 -0.02 -0.09 -0.04 7.28 6.23 2ktaA5 PHE 63 HE2 -1.40 -0.06 -0.05 -0.04 7.38 5.84 2ktaA5 PHE 63 HZ -0.57 -0.02 -0.03 -0.04 7.32 6.66 2ktaA5 VAL 64 H -0.48 0.19 0.19 -0.55 8.24 7.59 2ktaA5 VAL 64 HA -0.12 0.13 0.45 -0.75 4.13 3.84 2ktaA5 VAL 64 HB -0.14 0.17 0.08 -0.04 2.12 2.18 2ktaA5 VAL 64 HG13 -0.27 -0.03 -0.04 -0.04 0.97 0.59 2ktaA5 VAL 64 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.89 2ktaA5 TRP 65 H 0.15 0.20 0.10 -0.55 7.97 7.87 2ktaA5 TRP 65 HA -0.08 0.20 0.79 -0.75 4.62 4.78 2ktaA5 TRP 65 HB2 0.02 0.04 0.08 -0.04 3.23 3.32 2ktaA5 TRP 65 HB3 0.03 0.00 0.15 -0.04 3.23 3.37 2ktaA5 TRP 65 HD1 0.07 -0.02 -0.01 -0.04 7.22 7.22 2ktaA5 TRP 65 HE1 0.18 0.09 -0.02 -0.04 10.20 10.41 2ktaA5 TRP 65 HE3 0.11 -0.03 -0.03 -0.04 7.59 7.60 2ktaA5 TRP 65 HZ2 0.19 -0.02 0.06 -0.04 7.44 7.63 2ktaA5 TRP 65 HZ3 0.16 -0.02 -0.06 -0.04 7.13 7.17 2ktaA5 TRP 65 HH2 0.15 -0.04 -0.07 -0.04 7.19 7.18 2ktaA5 SER 66 H -0.04 0.14 -0.22 -0.55 8.46 7.79 2ktaA5 SER 66 HA 0.05 0.12 0.33 -0.75 4.49 4.25 2ktaA5 SER 66 HB2 -0.04 0.02 -0.01 -0.04 3.95 3.87 2ktaA5 SER 66 HB3 0.00 0.06 0.07 -0.04 3.93 4.02 2ktaA5 LEU 67 H -0.02 0.03 -0.52 -0.55 8.37 7.31 2ktaA5 LEU 67 HA -0.00 0.18 0.50 -0.75 4.35 4.27 2ktaA5 LEU 67 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 2ktaA5 LEU 67 HB3 -0.00 0.00 0.10 -0.04 1.64 1.70 2ktaA5 LEU 67 HG -0.04 0.06 -0.10 -0.04 1.64 1.53 2ktaA5 LEU 67 HD13 -0.14 -0.03 -0.09 -0.04 0.93 0.63 2ktaA5 LEU 67 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 2ktaA5 GLU 68 H 0.09 0.35 -0.53 -0.55 8.60 7.96 2ktaA5 GLU 68 HA 0.12 -0.03 0.49 -0.75 4.29 4.12 2ktaA5 GLU 68 HB2 0.28 -0.10 0.08 -0.04 2.09 2.30 2ktaA5 GLU 68 HB3 0.12 0.15 0.12 -0.04 1.99 2.35 2ktaA5 GLU 68 HG2 0.02 0.05 -0.31 -0.04 2.34 2.05 2ktaA5 GLU 68 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 2ktaA5 HIS 69 H 0.12 0.08 0.18 -0.55 8.41 8.25 2ktaA5 HIS 69 HA -0.16 0.10 0.55 -0.75 4.63 4.37 2ktaA5 HIS 69 HB2 -0.02 0.05 0.16 -0.04 3.26 3.42 2ktaA5 HIS 69 HB3 -0.00 0.00 0.06 -0.04 3.20 3.22 2ktaA5 HIS 69 HD2 -0.04 0.06 0.03 -0.04 6.97 6.98 2ktaA5 HIS 69 HE1 0.02 0.03 0.02 -0.04 7.75 7.78 2ktaA5 HIS 70 H -0.55 0.12 0.17 -0.55 8.41 7.60 2ktaA5 HIS 70 HA -0.07 0.15 0.14 -0.75 4.63 4.09 2ktaA5 HIS 70 HB2 -0.11 -0.06 0.09 -0.04 3.26 3.15 2ktaA5 HIS 70 HB3 0.03 0.02 0.07 -0.04 3.20 3.29 2ktaA5 HIS 70 HD2 0.01 0.02 -0.02 -0.04 6.97 6.93 2ktaA5 HIS 70 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2ktaA5 HIS 71 H 0.08 -0.02 -0.41 -0.55 8.41 7.50 2ktaA5 HIS 71 HA 0.00 0.01 0.25 -0.75 4.63 4.13 2ktaA5 HIS 71 HB2 -0.05 0.06 -0.14 -0.04 3.26 3.09 2ktaA5 HIS 71 HB3 -0.17 0.17 -0.05 -0.04 3.20 3.11 2ktaA5 HIS 71 HD2 -0.04 0.00 0.11 -0.04 6.97 7.00 2ktaA5 HIS 71 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 2ktaA5 HIS 72 H 0.02 -0.08 -0.39 -0.55 8.41 7.41 2ktaA5 HIS 72 HA -0.09 0.23 0.87 -0.75 4.63 4.89 2ktaA5 HIS 72 HB2 0.01 -0.08 -0.08 -0.04 3.26 3.08 2ktaA5 HIS 72 HB3 0.02 0.03 -0.02 -0.04 3.20 3.19 2ktaA5 HIS 72 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 2ktaA5 HIS 72 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.65 2ktaA5 HIS 73 H 0.25 0.17 0.12 -0.55 8.41 8.40 2ktaA5 HIS 73 HA 0.07 0.08 0.60 -0.75 4.63 4.63 2ktaA5 HIS 73 HB2 0.01 0.02 0.15 -0.04 3.26 3.40 2ktaA5 HIS 73 HB3 0.02 -0.02 -0.00 -0.04 3.20 3.16 2ktaA5 HIS 73 HD2 0.00 0.00 0.06 -0.04 6.97 6.99 2ktaA5 HIS 73 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 2ktaA5 HIS 74 H 0.20 0.16 0.09 -0.55 8.41 8.32 2ktaA5 HIS 74 HA 0.05 0.16 0.41 -0.75 4.63 4.50 2ktaA5 HIS 74 HB2 0.06 0.03 0.04 -0.04 3.26 3.36 2ktaA5 HIS 74 HB3 0.06 0.00 0.10 -0.04 3.20 3.32 2ktaA5 HIS 74 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 2ktaA5 HIS 74 HE1 0.02 -0.00 0.01 -0.04 7.75 7.74