============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 27 1.000 -7.870 -5.943 -0.580 -99.200 -91.000 PHE 29 1.000 -3.755 -5.357 -3.855 -99.200 -91.000 TYR 32 0.840 -12.385 -2.321 -1.125 -99.200 -91.000 HIS 33 0.900 -9.876 4.189 -1.220 -99.200 -91.000 TRP 36 1.040 3.887 -1.648 -1.749 -99.200 -91.000 TRP6 36 1.020 4.979 -3.361 -0.549 -99.200 -91.000 TRP 47 1.040 0.253 6.017 2.907 -99.200 -91.000 TRP6 47 1.020 0.262 8.351 2.585 -99.200 -91.000 TYR 59 0.840 -3.774 10.880 -3.561 -99.200 -91.000 TYR 60 0.840 4.579 8.177 -3.616 -99.200 -91.000 PHE 68 1.000 11.142 3.824 -0.796 -99.200 -91.000 TYR 80 0.840 3.705 -6.608 -8.104 -99.200 -91.000 TYR 94 0.840 10.222 -0.634 2.376 -99.200 -91.000 TYR 95 0.840 5.453 -3.188 8.623 -99.200 -91.000 TYR 99 0.840 -4.398 5.716 3.591 -99.200 -91.000 TRP 107 1.040 -4.593 -4.977 7.849 -99.200 -91.000 TRP6 107 1.020 -5.908 -4.564 5.937 -99.200 -91.000 HIS 131 0.900 32.942 13.039 -20.355 -99.200 -91.000 HIS 132 0.900 37.109 6.995 -20.412 -99.200 -91.000 HIS 133 0.900 34.009 1.181 -24.618 -99.200 -91.000 HIS 134 0.900 26.525 2.506 -24.313 -99.200 -91.000 HIS 135 0.900 30.738 8.425 -30.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iehA2 ASP 1 HA -0.21 -0.03 0.12 -0.75 4.63 3.75 1iehA2 ASP 1 HB2 -0.39 0.02 0.03 -0.04 2.71 2.33 1iehA2 ASP 1 HB3 -0.45 -0.23 0.16 -0.04 2.70 2.14 1iehA2 VAL 2 H -0.39 0.06 0.06 -0.55 8.24 7.42 1iehA2 VAL 2 HA -0.21 0.05 0.40 -0.75 4.13 3.61 1iehA2 VAL 2 HB -0.17 0.11 -0.10 -0.04 2.12 1.92 1iehA2 VAL 2 HG13 -0.62 -0.00 0.01 -0.04 0.97 0.32 1iehA2 VAL 2 HG23 -0.37 -0.04 -0.41 -0.04 0.95 0.09 1iehA2 GLN 3 H -0.14 0.19 0.25 -0.55 8.47 8.22 1iehA2 GLN 3 HA -0.10 0.13 0.93 -0.75 4.36 4.58 1iehA2 GLN 3 HB2 -0.12 0.09 0.13 -0.04 2.15 2.20 1iehA2 GLN 3 HB3 -0.02 -0.04 -0.01 -0.04 2.02 1.91 1iehA2 GLN 3 HG2 -0.04 -0.03 0.14 -0.04 2.40 2.43 1iehA2 GLN 3 HG3 -0.11 0.03 0.02 -0.04 2.39 2.29 1iehA2 GLN 3 HE21 0.07 -0.06 -0.01 -0.04 6.97 6.93 1iehA2 GLN 3 HE22 0.05 -0.09 0.01 -0.04 7.69 7.61 1iehA2 LEU 4 H 0.20 0.25 0.06 -0.55 8.37 8.33 1iehA2 LEU 4 HA 0.10 0.25 0.97 -0.75 4.35 4.91 1iehA2 LEU 4 HB2 0.05 -0.09 -0.27 -0.04 1.64 1.29 1iehA2 LEU 4 HB3 0.14 -0.03 -0.23 -0.04 1.64 1.48 1iehA2 LEU 4 HG 0.37 0.05 -0.12 -0.04 1.64 1.90 1iehA2 LEU 4 HD13 -0.06 0.02 -0.43 -0.04 0.93 0.42 1iehA2 LEU 4 HD23 0.14 0.03 -0.52 -0.04 0.89 0.50 1iehA2 GLN 5 H 0.06 0.55 0.10 -0.55 8.47 8.64 1iehA2 GLN 5 HA 0.07 -0.05 1.13 -0.75 4.36 4.75 1iehA2 GLN 5 HB2 0.05 -0.02 0.22 -0.04 2.15 2.35 1iehA2 GLN 5 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 1iehA2 GLN 5 HG2 0.05 0.11 -0.39 -0.04 2.40 2.13 1iehA2 GLN 5 HG3 0.05 0.10 -0.02 -0.04 2.39 2.49 1iehA2 GLN 5 HE21 0.04 -0.04 0.03 -0.04 6.97 6.96 1iehA2 GLN 5 HE22 0.03 0.00 0.00 -0.04 7.69 7.69 1iehA2 ALA 6 H 0.08 -0.29 0.31 -0.55 8.40 7.96 1iehA2 ALA 6 HA 0.10 0.20 1.05 -0.75 4.34 4.93 1iehA2 ALA 6 HB3 0.14 -0.03 0.06 -0.04 1.41 1.53 1iehA2 SER 7 H 0.17 0.81 0.49 -0.55 8.46 9.39 1iehA2 SER 7 HA 0.08 0.04 0.56 -0.75 4.49 4.41 1iehA2 SER 7 HB2 0.06 0.07 -0.36 -0.04 3.95 3.69 1iehA2 SER 7 HB3 0.04 0.03 -0.00 -0.04 3.93 3.96 1iehA2 GLY 8 H 0.02 0.20 0.23 -0.55 8.43 8.34 1iehA2 GLY 8 HA2 -0.00 0.07 0.40 -0.51 4.01 3.97 1iehA2 GLY 8 HA3 -0.01 0.12 0.95 -0.51 4.01 4.56 1iehA2 GLY 9 H -0.01 -0.10 -0.07 -0.55 8.43 7.70 1iehA2 GLY 9 HA2 -0.13 0.00 0.30 -0.51 4.01 3.67 1iehA2 GLY 9 HA3 -0.05 0.08 0.07 -0.51 4.01 3.60 1iehA2 GLY 10 H -0.09 0.10 0.22 -0.55 8.43 8.11 1iehA2 GLY 10 HA2 -0.03 0.17 0.66 -0.51 4.01 4.30 1iehA2 GLY 10 HA3 -0.05 0.06 0.34 -0.51 4.01 3.85 1iehA2 LEU 11 H -0.02 0.18 0.18 -0.55 8.37 8.15 1iehA2 LEU 11 HA -0.02 0.29 0.95 -0.75 4.35 4.82 1iehA2 LEU 11 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 1iehA2 LEU 11 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.59 1iehA2 LEU 11 HG -0.00 -0.01 -0.05 -0.04 1.64 1.54 1iehA2 LEU 11 HD13 -0.00 0.04 -0.19 -0.04 0.93 0.74 1iehA2 LEU 11 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.69 1iehA2 VAL 12 H -0.02 0.46 0.30 -0.55 8.24 8.43 1iehA2 VAL 12 HA -0.02 0.25 0.90 -0.75 4.13 4.50 1iehA2 VAL 12 HB -0.03 -0.12 0.15 -0.04 2.12 2.08 1iehA2 VAL 12 HG13 -0.05 0.06 -0.34 -0.04 0.97 0.60 1iehA2 VAL 12 HG23 -0.02 -0.02 -0.22 -0.04 0.95 0.65 1iehA2 GLN 13 H -0.01 0.12 0.14 -0.55 8.47 8.17 1iehA2 GLN 13 HA -0.00 0.45 0.90 -0.75 4.36 4.96 1iehA2 GLN 13 HB2 -0.01 0.00 -0.17 -0.04 2.15 1.93 1iehA2 GLN 13 HB3 -0.01 0.14 0.01 -0.04 2.02 2.12 1iehA2 GLN 13 HG2 -0.01 0.06 -0.09 -0.04 2.40 2.32 1iehA2 GLN 13 HG3 -0.01 -0.05 -0.41 -0.04 2.39 1.88 1iehA2 GLN 13 HE21 -0.02 0.02 0.06 -0.04 6.97 6.99 1iehA2 GLN 13 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.68 1iehA2 PRO 14 HA 0.01 -0.04 0.14 -0.51 4.44 4.03 1iehA2 PRO 14 HB2 -0.00 -0.02 0.20 -0.04 2.28 2.42 1iehA2 PRO 14 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 1iehA2 PRO 14 HG2 -0.00 0.10 0.03 -0.04 2.03 2.12 1iehA2 PRO 14 HG3 0.00 0.07 0.01 -0.04 2.03 2.07 1iehA2 PRO 14 HD2 -0.00 0.09 0.14 -0.04 3.68 3.87 1iehA2 PRO 14 HD3 -0.00 0.27 0.22 -0.04 3.65 4.10 1iehA2 GLY 15 H 0.00 -0.06 0.34 -0.55 8.43 8.18 1iehA2 GLY 15 HA2 -0.00 -0.07 0.36 -0.51 4.01 3.79 1iehA2 GLY 15 HA3 -0.01 0.18 0.95 -0.51 4.01 4.62 1iehA2 GLY 16 H -0.00 0.09 0.23 -0.55 8.43 8.20 1iehA2 GLY 16 HA2 -0.02 0.21 0.73 -0.51 4.01 4.43 1iehA2 GLY 16 HA3 -0.02 -0.13 0.46 -0.51 4.01 3.82 1iehA2 SER 17 H -0.03 0.15 0.15 -0.55 8.46 8.19 1iehA2 SER 17 HA -0.03 0.29 0.63 -0.75 4.49 4.62 1iehA2 SER 17 HB2 -0.04 -0.01 -0.08 -0.04 3.95 3.77 1iehA2 SER 17 HB3 -0.03 0.08 0.11 -0.04 3.93 4.05 1iehA2 LEU 18 H -0.09 0.45 0.26 -0.55 8.37 8.45 1iehA2 LEU 18 HA -0.10 0.24 0.93 -0.75 4.35 4.67 1iehA2 LEU 18 HB2 -0.16 -0.01 -0.01 -0.04 1.64 1.42 1iehA2 LEU 18 HB3 -0.26 -0.02 -0.06 -0.04 1.64 1.26 1iehA2 LEU 18 HG -0.10 0.04 -0.14 -0.04 1.64 1.40 1iehA2 LEU 18 HD13 -0.17 -0.00 -0.05 -0.04 0.93 0.67 1iehA2 LEU 18 HD23 -0.11 0.03 0.04 -0.04 0.89 0.81 1iehA2 ARG 19 H -0.13 0.25 0.09 -0.55 8.46 8.12 1iehA2 ARG 19 HA -0.19 0.28 0.94 -0.75 4.34 4.61 1iehA2 ARG 19 HB2 -0.07 0.01 -0.20 -0.04 1.90 1.59 1iehA2 ARG 19 HB3 -0.04 0.00 0.12 -0.04 1.80 1.84 1iehA2 ARG 19 HG2 -0.02 0.07 -0.09 -0.04 1.67 1.59 1iehA2 ARG 19 HG3 -0.04 -0.02 -0.08 -0.04 1.67 1.49 1iehA2 ARG 19 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.14 1iehA2 ARG 19 HD3 0.20 -0.02 -0.21 -0.04 3.22 3.15 1iehA2 VAL 20 H -0.38 0.47 0.27 -0.55 8.24 8.05 1iehA2 VAL 20 HA -0.11 0.22 0.99 -0.75 4.13 4.48 1iehA2 VAL 20 HB -0.16 0.11 -0.03 -0.04 2.12 1.99 1iehA2 VAL 20 HG13 -0.36 0.03 -0.30 -0.04 0.97 0.31 1iehA2 VAL 20 HG23 -1.01 -0.00 -0.13 -0.04 0.95 -0.24 1iehA2 SER 21 H 0.03 0.49 0.41 -0.55 8.46 8.84 1iehA2 SER 21 HA 0.14 0.39 1.14 -0.75 4.49 5.41 1iehA2 SER 21 HB2 -0.61 -0.10 0.03 -0.04 3.95 3.23 1iehA2 SER 21 HB3 -0.37 0.02 -0.12 -0.04 3.93 3.42 1iehA2 CYS 22 H -0.11 0.26 0.31 -0.55 8.50 8.41 1iehA2 CYS 22 HA 0.03 0.24 1.09 -0.75 4.58 5.18 1iehA2 CYS 22 HB2 -0.37 0.02 -0.13 -0.04 2.97 2.45 1iehA2 CYS 22 HB3 -0.35 -0.01 0.11 -0.04 2.97 2.68 1iehA2 ALA 23 H 0.01 0.53 0.30 -0.55 8.40 8.70 1iehA2 ALA 23 HA -0.00 0.19 0.92 -0.75 4.34 4.69 1iehA2 ALA 23 HB3 0.03 0.02 0.17 -0.04 1.41 1.58 1iehA2 ALA 24 H 0.17 0.39 0.19 -0.55 8.40 8.61 1iehA2 ALA 24 HA 0.16 0.26 0.94 -0.75 4.34 4.95 1iehA2 ALA 24 HB3 0.49 -0.04 -0.17 -0.04 1.41 1.65 1iehA2 SER 25 H 0.17 0.29 0.01 -0.55 8.46 8.38 1iehA2 SER 25 HA 0.19 -0.10 0.53 -0.75 4.49 4.36 1iehA2 SER 25 HB2 0.10 0.19 -0.16 -0.04 3.95 4.03 1iehA2 SER 25 HB3 0.07 0.06 0.07 -0.04 3.93 4.09 1iehA2 GLY 26 H 0.23 -0.19 0.21 -0.55 8.43 8.14 1iehA2 GLY 26 HA2 0.08 0.10 0.30 -0.51 4.01 3.98 1iehA2 GLY 26 HA3 0.05 0.22 0.83 -0.51 4.01 4.60 1iehA2 PHE 27 H 0.36 -0.48 0.24 -0.55 8.34 7.90 1iehA2 PHE 27 HA 0.07 0.16 0.47 -0.75 4.62 4.56 1iehA2 PHE 27 HB2 0.04 0.05 0.12 -0.04 3.15 3.32 1iehA2 PHE 27 HB3 -0.03 0.10 -0.34 -0.04 3.06 2.75 1iehA2 PHE 27 HD2 -0.04 -0.13 -0.14 -0.04 7.28 6.92 1iehA2 PHE 27 HE2 -0.09 -0.08 -0.23 -0.04 7.38 6.93 1iehA2 PHE 27 HZ -0.94 -0.06 -0.23 -0.04 7.32 6.04 1iehA2 THR 28 H 0.10 -0.44 0.15 -0.55 8.28 7.54 1iehA2 THR 28 HA -0.05 -0.05 0.39 -0.75 4.39 3.92 1iehA2 THR 28 HB -0.13 0.27 0.08 -0.04 4.32 4.50 1iehA2 THR 28 HG23 -0.05 0.10 -0.02 -0.04 1.22 1.22 1iehA2 PHE 29 H 0.08 0.14 0.05 -0.55 8.34 8.06 1iehA2 PHE 29 HA -0.35 0.10 0.63 -0.75 4.62 4.25 1iehA2 PHE 29 HB2 -0.04 0.15 0.20 -0.04 3.15 3.42 1iehA2 PHE 29 HB3 -0.02 0.07 0.15 -0.04 3.06 3.22 1iehA2 PHE 29 HD2 0.07 -0.07 0.03 -0.04 7.28 7.26 1iehA2 PHE 29 HE2 0.16 -0.03 -0.18 -0.04 7.38 7.30 1iehA2 PHE 29 HZ 0.05 -0.02 -0.24 -0.04 7.32 7.07 1iehA2 SER 30 H 0.19 0.15 0.17 -0.55 8.46 8.43 1iehA2 SER 30 HA 0.05 -0.03 0.39 -0.75 4.49 4.15 1iehA2 SER 30 HB2 0.03 -0.07 0.21 -0.04 3.95 4.07 1iehA2 SER 30 HB3 0.07 -0.01 -0.19 -0.04 3.93 3.75 1iehA2 SER 31 H -0.19 -0.13 -0.63 -0.55 8.46 6.96 1iehA2 SER 31 HA -0.27 0.21 0.89 -0.75 4.49 4.57 1iehA2 SER 31 HB2 -0.48 0.14 -0.04 -0.04 3.95 3.53 1iehA2 SER 31 HB3 -0.59 -0.04 0.04 -0.04 3.93 3.30 1iehA2 TYR 32 H -0.15 -0.12 0.08 -0.55 8.29 7.54 1iehA2 TYR 32 HA -0.37 0.27 0.85 -0.75 4.56 4.56 1iehA2 TYR 32 HB2 0.06 -0.07 -0.06 -0.04 3.06 2.95 1iehA2 TYR 32 HB3 -0.04 -0.03 0.12 -0.04 2.98 2.98 1iehA2 TYR 32 HD2 -0.08 0.01 -0.02 -0.04 7.15 7.02 1iehA2 TYR 32 HE2 0.04 0.07 0.03 -0.04 6.85 6.94 1iehA2 HIS 33 H -0.27 0.22 0.14 -0.55 8.41 7.95 1iehA2 HIS 33 HA 0.11 0.31 0.98 -0.75 4.63 5.28 1iehA2 HIS 33 HB2 0.10 -0.07 0.23 -0.04 3.26 3.48 1iehA2 HIS 33 HB3 0.08 0.08 0.09 -0.04 3.20 3.41 1iehA2 HIS 33 HD2 0.09 0.02 -0.01 -0.04 6.97 7.02 1iehA2 HIS 33 HE1 0.14 0.01 0.06 -0.04 7.75 7.92 1iehA2 MET 34 H 0.15 0.23 0.12 -0.55 8.47 8.42 1iehA2 MET 34 HA 0.10 0.05 0.74 -0.75 4.52 4.65 1iehA2 MET 34 HB2 0.20 0.01 0.07 -0.04 2.15 2.39 1iehA2 MET 34 HB3 0.12 -0.03 0.12 -0.04 2.03 2.20 1iehA2 MET 34 HG2 0.07 -0.05 -0.19 -0.04 2.63 2.42 1iehA2 MET 34 HG3 -0.62 -0.03 -0.09 -0.04 2.56 1.77 1iehA2 MET 34 HE3 0.04 0.02 -0.12 -0.04 2.10 2.00 1iehA2 ALA 35 H 0.03 0.29 0.34 -0.55 8.40 8.51 1iehA2 ALA 35 HA 0.24 0.05 0.70 -0.75 4.34 4.57 1iehA2 ALA 35 HB3 0.52 -0.01 -0.08 -0.04 1.41 1.80 1iehA2 TRP 36 H 0.30 0.54 0.30 -0.55 7.97 8.56 1iehA2 TRP 36 HA 0.11 0.12 1.03 -0.75 4.62 5.12 1iehA2 TRP 36 HB2 0.03 -0.05 0.11 -0.04 3.23 3.29 1iehA2 TRP 36 HB3 0.08 0.03 -0.04 -0.04 3.23 3.26 1iehA2 TRP 36 HD1 0.07 -0.01 -0.18 -0.04 7.22 7.07 1iehA2 TRP 36 HE1 0.01 -0.13 -1.13 -0.04 10.20 8.91 1iehA2 TRP 36 HE3 0.14 0.21 -0.04 -0.04 7.59 7.86 1iehA2 TRP 36 HZ2 -0.11 0.10 -0.17 -0.04 7.44 7.22 1iehA2 TRP 36 HZ3 0.07 -0.02 -0.33 -0.04 7.13 6.81 1iehA2 TRP 36 HH2 -0.04 0.03 -0.29 -0.04 7.19 6.85 1iehA2 VAL 37 H 0.24 0.61 0.24 -0.55 8.24 8.78 1iehA2 VAL 37 HA 0.17 0.36 0.70 -0.75 4.13 4.61 1iehA2 VAL 37 HB 0.33 -0.11 -0.18 -0.04 2.12 2.12 1iehA2 VAL 37 HG13 0.21 0.04 -0.50 -0.04 0.97 0.68 1iehA2 VAL 37 HG23 0.10 0.04 -0.41 -0.04 0.95 0.65 1iehA2 ARG 38 H 0.04 0.33 0.20 -0.55 8.46 8.47 1iehA2 ARG 38 HA -0.54 0.25 0.85 -0.75 4.34 4.15 1iehA2 ARG 38 HB2 -1.61 0.07 -0.04 -0.04 1.90 0.29 1iehA2 ARG 38 HB3 -0.25 -0.05 -0.17 -0.04 1.80 1.29 1iehA2 ARG 38 HG2 -0.28 -0.11 -0.72 -0.04 1.67 0.52 1iehA2 ARG 38 HG3 -0.80 0.11 -0.27 -0.04 1.67 0.67 1iehA2 ARG 38 HD2 -0.01 0.10 -0.26 -0.04 3.22 3.00 1iehA2 ARG 38 HD3 0.11 -0.02 -0.20 -0.04 3.22 3.06 1iehA2 GLN 39 H -0.41 0.63 0.19 -0.55 8.47 8.34 1iehA2 GLN 39 HA -0.00 -0.00 1.00 -0.75 4.36 4.60 1iehA2 GLN 39 HB2 0.29 -0.04 -0.03 -0.04 2.15 2.32 1iehA2 GLN 39 HB3 0.09 0.02 0.08 -0.04 2.02 2.16 1iehA2 GLN 39 HG2 0.06 0.10 -0.39 -0.04 2.40 2.12 1iehA2 GLN 39 HG3 0.08 -0.16 -0.17 -0.04 2.39 2.10 1iehA2 GLN 39 HE21 0.11 -0.11 -0.15 -0.04 6.97 6.78 1iehA2 GLN 39 HE22 0.08 0.05 -0.07 -0.04 7.69 7.70 1iehA2 ALA 40 H -0.02 0.05 0.05 -0.55 8.40 7.94 1iehA2 ALA 40 HA -0.03 0.25 0.61 -0.75 4.34 4.42 1iehA2 ALA 40 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 1iehA2 PRO 41 HA 0.02 0.07 0.38 -0.51 4.44 4.41 1iehA2 PRO 41 HB2 0.01 0.01 0.03 -0.04 2.28 2.30 1iehA2 PRO 41 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 1iehA2 PRO 41 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 1iehA2 PRO 41 HG3 0.02 0.02 0.12 -0.04 2.03 2.15 1iehA2 PRO 41 HD2 0.01 0.11 0.28 -0.04 3.68 4.04 1iehA2 PRO 41 HD3 0.00 0.21 0.42 -0.04 3.65 4.25 1iehA2 GLY 42 H 0.01 0.03 -0.54 -0.55 8.43 7.38 1iehA2 GLY 42 HA2 0.02 0.25 0.89 -0.51 4.01 4.66 1iehA2 GLY 42 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1iehA2 LYS 43 H 0.02 0.57 -0.17 -0.55 8.42 8.28 1iehA2 LYS 43 HA 0.02 0.20 0.71 -0.75 4.32 4.49 1iehA2 LYS 43 HB2 0.01 -0.06 -0.18 -0.04 1.87 1.61 1iehA2 LYS 43 HB3 0.02 -0.19 0.07 -0.04 1.79 1.65 1iehA2 LYS 43 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1iehA2 LYS 43 HG3 0.02 0.10 0.15 -0.04 1.46 1.68 1iehA2 LYS 43 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1iehA2 LYS 43 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1iehA2 LYS 43 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 1iehA2 LYS 43 HE3 0.01 0.07 -0.00 -0.04 2.99 3.03 1iehA2 GLY 44 H 0.03 0.18 0.06 -0.55 8.43 8.16 1iehA2 GLY 44 HA2 0.04 0.23 0.89 -0.51 4.01 4.66 1iehA2 GLY 44 HA3 0.03 0.04 0.38 -0.51 4.01 3.95 1iehA2 LEU 45 H 0.07 0.03 -0.11 -0.55 8.37 7.81 1iehA2 LEU 45 HA 0.12 0.01 0.17 -0.75 4.35 3.89 1iehA2 LEU 45 HB2 0.23 0.00 -0.19 -0.04 1.64 1.64 1iehA2 LEU 45 HB3 0.08 0.31 -0.20 -0.04 1.64 1.79 1iehA2 LEU 45 HG 0.25 -0.23 -0.20 -0.04 1.64 1.42 1iehA2 LEU 45 HD13 0.05 0.01 -0.22 -0.04 0.93 0.72 1iehA2 LEU 45 HD23 0.11 -0.01 -0.39 -0.04 0.89 0.56 1iehA2 GLU 46 H 0.09 0.09 0.06 -0.55 8.60 8.29 1iehA2 GLU 46 HA 0.13 0.15 0.72 -0.75 4.29 4.54 1iehA2 GLU 46 HB2 0.04 0.08 -0.16 -0.04 2.09 2.00 1iehA2 GLU 46 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 1iehA2 GLU 46 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1iehA2 GLU 46 HG3 0.07 -0.20 0.02 -0.04 2.34 2.19 1iehA2 TRP 47 H 0.34 0.26 0.06 -0.55 7.97 8.08 1iehA2 TRP 47 HA 0.09 -0.00 0.21 -0.75 4.62 4.17 1iehA2 TRP 47 HB2 0.14 -0.03 -0.03 -0.04 3.23 3.28 1iehA2 TRP 47 HB3 0.12 0.02 0.03 -0.04 3.23 3.36 1iehA2 TRP 47 HD1 0.18 -0.04 -0.18 -0.04 7.22 7.14 1iehA2 TRP 47 HE1 -0.09 0.04 -1.06 -0.04 10.20 9.04 1iehA2 TRP 47 HE3 0.11 -0.01 -0.15 -0.04 7.59 7.50 1iehA2 TRP 47 HZ2 -0.04 0.13 -0.10 -0.04 7.44 7.39 1iehA2 TRP 47 HZ3 0.08 0.04 -0.23 -0.04 7.13 6.98 1iehA2 TRP 47 HH2 0.09 0.03 -0.39 -0.04 7.19 6.88 1iehA2 VAL 48 H -0.10 -0.06 -0.64 -0.55 8.24 6.89 1iehA2 VAL 48 HA -0.27 -0.13 0.30 -0.75 4.13 3.27 1iehA2 VAL 48 HB 0.00 0.66 0.02 -0.04 2.12 2.77 1iehA2 VAL 48 HG13 0.14 -0.05 -0.19 -0.04 0.97 0.83 1iehA2 VAL 48 HG23 0.09 -0.01 -0.11 -0.04 0.95 0.88 1iehA2 SER 49 H -0.44 0.86 0.60 -0.55 8.46 8.92 1iehA2 SER 49 HA -1.07 0.15 0.91 -0.75 4.49 3.73 1iehA2 SER 49 HB2 -1.16 0.06 0.03 -0.04 3.95 2.84 1iehA2 SER 49 HB3 -1.21 -0.04 -0.20 -0.04 3.93 2.45 1iehA2 THR 50 H 0.04 0.53 0.33 -0.55 8.28 8.63 1iehA2 THR 50 HA 0.31 0.16 1.06 -0.75 4.39 5.16 1iehA2 THR 50 HB 0.53 -0.03 -0.01 -0.04 4.32 4.77 1iehA2 THR 50 HG23 -0.04 0.00 -0.26 -0.04 1.22 0.89 1iehA2 ILE 51 H 0.14 0.51 0.21 -0.55 8.25 8.56 1iehA2 ILE 51 HA -0.01 0.22 1.02 -0.75 4.18 4.65 1iehA2 ILE 51 HB 0.11 0.06 -0.10 -0.04 1.89 1.91 1iehA2 ILE 51 HG12 0.09 0.03 -0.02 -0.04 1.49 1.56 1iehA2 ILE 51 HG13 0.04 0.02 0.21 -0.04 1.21 1.43 1iehA2 ILE 51 HG23 0.18 -0.03 -0.09 -0.04 0.93 0.95 1iehA2 ILE 51 HD13 0.09 0.04 0.11 -0.04 0.88 1.07 1iehA2 ASN 52 H 0.02 0.25 0.13 -0.55 8.53 8.38 1iehA2 ASN 52 HA 0.18 0.16 0.76 -0.75 4.76 5.11 1iehA2 ASN 52 HB2 0.10 0.11 -0.11 -0.04 2.88 2.93 1iehA2 ASN 52 HB3 0.19 0.02 0.01 -0.04 2.79 2.96 1iehA2 ASN 52 HD21 0.21 0.02 -0.19 -0.04 7.03 7.03 1iehA2 ASN 52 HD22 -0.43 -0.03 -0.29 -0.04 7.74 6.95 1iehA2 PRO 53 HA 0.03 -0.08 0.38 -0.51 4.44 4.26 1iehA2 PRO 53 HB2 -0.05 0.15 -0.18 -0.04 2.28 2.16 1iehA2 PRO 53 HB3 -0.09 -0.07 -0.44 -0.04 2.02 1.38 1iehA2 PRO 53 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1iehA2 PRO 53 HG3 -0.13 0.08 -0.19 -0.04 2.03 1.76 1iehA2 PRO 53 HD2 0.17 0.06 0.10 -0.04 3.68 3.97 1iehA2 PRO 53 HD3 0.02 0.13 -0.20 -0.04 3.65 3.56 1iehA2 GLY 54 H 0.02 0.08 0.23 -0.55 8.43 8.22 1iehA2 GLY 54 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1iehA2 GLY 54 HA3 0.01 0.18 0.68 -0.51 4.01 4.37 1iehA2 ASP 55 H 0.04 0.01 0.06 -0.55 8.40 7.96 1iehA2 ASP 55 HA 0.04 0.00 0.40 -0.75 4.63 4.32 1iehA2 ASP 55 HB2 0.02 -0.01 -0.32 -0.04 2.71 2.36 1iehA2 ASP 55 HB3 0.02 0.04 0.26 -0.04 2.70 2.98 1iehA2 GLY 56 H 0.03 0.10 -0.08 -0.55 8.43 7.94 1iehA2 GLY 56 HA2 0.02 0.24 0.82 -0.51 4.01 4.59 1iehA2 GLY 56 HA3 0.03 -0.08 0.27 -0.51 4.01 3.72 1iehA2 SER 57 H 0.02 0.05 0.10 -0.55 8.46 8.08 1iehA2 SER 57 HA -0.01 0.13 0.41 -0.75 4.49 4.26 1iehA2 SER 57 HB2 -0.02 -0.01 0.05 -0.04 3.95 3.94 1iehA2 SER 57 HB3 0.02 -0.02 0.20 -0.04 3.93 4.10 1iehA2 THR 58 H -0.15 0.20 0.19 -0.55 8.28 7.97 1iehA2 THR 58 HA -0.43 0.16 0.71 -0.75 4.39 4.08 1iehA2 THR 58 HB 0.26 -0.06 -0.06 -0.04 4.32 4.43 1iehA2 THR 58 HG23 0.04 0.08 0.15 -0.04 1.22 1.44 1iehA2 TYR 59 H -0.20 0.46 0.27 -0.55 8.29 8.27 1iehA2 TYR 59 HA 0.25 0.13 0.99 -0.75 4.56 5.18 1iehA2 TYR 59 HB2 0.35 -0.00 0.01 -0.04 3.06 3.38 1iehA2 TYR 59 HB3 0.21 0.04 0.09 -0.04 2.98 3.28 1iehA2 TYR 59 HD2 0.07 0.06 -0.12 -0.04 7.15 7.11 1iehA2 TYR 59 HE2 0.02 0.01 -0.12 -0.04 6.85 6.71 1iehA2 TYR 60 H 0.39 0.15 0.21 -0.55 8.29 8.49 1iehA2 TYR 60 HA -0.46 0.34 1.10 -0.75 4.56 4.78 1iehA2 TYR 60 HB2 -0.07 -0.06 0.11 -0.04 3.06 3.01 1iehA2 TYR 60 HB3 -0.21 -0.21 0.12 -0.04 2.98 2.64 1iehA2 TYR 60 HD2 -0.07 -0.18 -0.45 -0.04 7.15 6.42 1iehA2 TYR 60 HE2 0.00 0.05 -0.12 -0.04 6.85 6.74 1iehA2 ALA 61 H -0.34 0.49 0.25 -0.55 8.40 8.26 1iehA2 ALA 61 HA 0.08 0.22 0.51 -0.75 4.34 4.39 1iehA2 ALA 61 HB3 -0.13 0.00 0.14 -0.04 1.41 1.38 1iehA2 ASP 62 H 0.05 0.02 -0.82 -0.55 8.40 7.11 1iehA2 ASP 62 HA 0.02 0.02 0.31 -0.75 4.63 4.23 1iehA2 ASP 62 HB2 0.07 0.04 -0.42 -0.04 2.71 2.36 1iehA2 ASP 62 HB3 0.03 0.10 0.12 -0.04 2.70 2.90 1iehA2 SER 63 H -0.03 0.02 -1.07 -0.55 8.46 6.83 1iehA2 SER 63 HA -0.05 0.28 0.83 -0.75 4.49 4.79 1iehA2 SER 63 HB2 -0.06 0.00 0.06 -0.04 3.95 3.92 1iehA2 SER 63 HB3 -0.03 0.08 0.01 -0.04 3.93 3.96 1iehA2 VAL 64 H -0.06 -0.17 -0.12 -0.55 8.24 7.35 1iehA2 VAL 64 HA -0.28 0.29 0.71 -0.75 4.13 4.10 1iehA2 VAL 64 HB 0.04 0.02 0.02 -0.04 2.12 2.16 1iehA2 VAL 64 HG13 -0.37 0.08 -0.11 -0.04 0.97 0.52 1iehA2 VAL 64 HG23 -0.06 -0.05 -0.02 -0.04 0.95 0.77 1iehA2 LYS 65 H -0.11 -0.11 -0.13 -0.55 8.42 7.53 1iehA2 LYS 65 HA -1.14 0.09 0.37 -0.75 4.32 2.88 1iehA2 LYS 65 HB2 -0.11 -0.13 0.11 -0.04 1.87 1.69 1iehA2 LYS 65 HB3 -0.16 0.04 0.05 -0.04 1.79 1.67 1iehA2 LYS 65 HG2 -0.11 0.05 -0.00 -0.04 1.46 1.36 1iehA2 LYS 65 HG3 -0.27 0.09 -0.18 -0.04 1.46 1.06 1iehA2 LYS 65 HD2 -0.47 0.07 0.02 -0.04 1.69 1.27 1iehA2 LYS 65 HD3 -0.13 -0.20 0.07 -0.04 1.68 1.38 1iehA2 LYS 65 HE2 0.05 0.14 0.05 -0.04 2.99 3.19 1iehA2 LYS 65 HE3 0.07 -0.05 0.09 -0.04 2.99 3.05 1iehA2 GLY 66 H -0.19 0.07 -0.29 -0.55 8.43 7.47 1iehA2 GLY 66 HA2 -0.18 0.23 0.65 -0.51 4.01 4.19 1iehA2 GLY 66 HA3 -0.13 0.01 0.26 -0.51 4.01 3.64 1iehA2 ARG 67 H -0.23 0.47 -0.81 -0.55 8.46 7.33 1iehA2 ARG 67 HA -0.16 0.24 0.83 -0.75 4.34 4.50 1iehA2 ARG 67 HB2 -0.32 -0.02 -0.16 -0.04 1.90 1.36 1iehA2 ARG 67 HB3 -0.60 -0.12 0.17 -0.04 1.80 1.21 1iehA2 ARG 67 HG2 -1.24 -0.10 -0.06 -0.04 1.67 0.23 1iehA2 ARG 67 HG3 -0.72 0.08 -0.18 -0.04 1.67 0.81 1iehA2 ARG 67 HD2 -0.16 -0.17 -0.06 -0.04 3.22 2.78 1iehA2 ARG 67 HD3 -0.17 0.16 0.03 -0.04 3.22 3.19 1iehA2 PHE 68 H -0.14 0.30 0.19 -0.55 8.34 8.14 1iehA2 PHE 68 HA -0.02 0.33 1.06 -0.75 4.62 5.23 1iehA2 PHE 68 HB2 0.11 -0.03 -0.06 -0.04 3.15 3.12 1iehA2 PHE 68 HB3 -0.04 -0.05 -0.07 -0.04 3.06 2.86 1iehA2 PHE 68 HD2 0.03 0.04 -0.13 -0.04 7.28 7.18 1iehA2 PHE 68 HE2 0.08 0.00 -0.17 -0.04 7.38 7.25 1iehA2 PHE 68 HZ 0.13 -0.08 -0.14 -0.04 7.32 7.19 1iehA2 THR 69 H 0.12 0.30 0.25 -0.55 8.28 8.40 1iehA2 THR 69 HA 0.24 0.21 0.95 -0.75 4.39 5.04 1iehA2 THR 69 HB 0.03 -0.10 0.18 -0.04 4.32 4.39 1iehA2 THR 69 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 1iehA2 ILE 70 H 0.25 0.23 0.07 -0.55 8.25 8.25 1iehA2 ILE 70 HA 0.15 0.27 1.01 -0.75 4.18 4.85 1iehA2 ILE 70 HB 0.08 -0.03 -0.05 -0.04 1.89 1.84 1iehA2 ILE 70 HG12 0.35 0.12 -0.24 -0.04 1.49 1.68 1iehA2 ILE 70 HG13 0.49 -0.05 -0.10 -0.04 1.21 1.51 1iehA2 ILE 70 HG23 -0.06 -0.00 -0.02 -0.04 0.93 0.80 1iehA2 ILE 70 HD13 0.16 0.01 -0.35 -0.04 0.88 0.65 1iehA2 SER 71 H 0.20 0.69 0.34 -0.55 8.46 9.14 1iehA2 SER 71 HA 0.14 0.16 0.79 -0.75 4.49 4.83 1iehA2 SER 71 HB2 0.07 0.08 0.01 -0.04 3.95 4.07 1iehA2 SER 71 HB3 0.07 -0.03 -0.16 -0.04 3.93 3.77 1iehA2 ARG 72 H 0.11 0.29 0.23 -0.55 8.46 8.54 1iehA2 ARG 72 HA 0.26 0.04 0.69 -0.75 4.34 4.57 1iehA2 ARG 72 HB2 0.06 0.06 0.26 -0.04 1.90 2.24 1iehA2 ARG 72 HB3 0.16 0.01 0.17 -0.04 1.80 2.10 1iehA2 ARG 72 HG2 0.20 -0.06 -0.16 -0.04 1.67 1.60 1iehA2 ARG 72 HG3 0.15 0.08 -0.01 -0.04 1.67 1.86 1iehA2 ARG 72 HD2 0.62 -0.00 0.08 -0.04 3.22 3.87 1iehA2 ARG 72 HD3 0.36 -0.02 -0.05 -0.04 3.22 3.47 1iehA2 ASP 73 H 0.06 0.14 0.15 -0.55 8.40 8.20 1iehA2 ASP 73 HA 0.00 0.21 0.64 -0.75 4.63 4.73 1iehA2 ASP 73 HB2 0.05 0.02 0.08 -0.04 2.71 2.82 1iehA2 ASP 73 HB3 0.02 -0.13 0.06 -0.04 2.70 2.61 1iehA2 ASN 74 H 0.01 0.15 0.10 -0.55 8.53 8.24 1iehA2 ASN 74 HA 0.04 0.22 0.88 -0.75 4.76 5.15 1iehA2 ASN 74 HB2 0.01 0.05 0.26 -0.04 2.88 3.16 1iehA2 ASN 74 HB3 0.02 0.05 0.06 -0.04 2.79 2.87 1iehA2 ASN 74 HD21 0.00 0.03 -0.01 -0.04 7.03 7.00 1iehA2 ASN 74 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 1iehA2 ALA 75 H 0.03 0.08 -0.29 -0.55 8.40 7.68 1iehA2 ALA 75 HA 0.02 0.16 0.47 -0.75 4.34 4.24 1iehA2 ALA 75 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1iehA2 LYS 76 H 0.02 0.03 0.09 -0.55 8.42 8.01 1iehA2 LYS 76 HA 0.04 0.15 0.49 -0.75 4.32 4.24 1iehA2 LYS 76 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 1iehA2 LYS 76 HB3 0.03 0.04 -0.07 -0.04 1.79 1.74 1iehA2 LYS 76 HG2 0.03 0.03 0.07 -0.04 1.46 1.56 1iehA2 LYS 76 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1iehA2 LYS 76 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 1iehA2 LYS 76 HD3 0.04 0.03 -0.01 -0.04 1.68 1.70 1iehA2 LYS 76 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1iehA2 LYS 76 HE3 0.03 0.03 0.01 -0.04 2.99 3.01 1iehA2 ASN 77 H 0.05 0.20 0.16 -0.55 8.53 8.40 1iehA2 ASN 77 HA 0.26 0.05 0.79 -0.75 4.76 5.10 1iehA2 ASN 77 HB2 0.13 0.03 0.28 -0.04 2.88 3.28 1iehA2 ASN 77 HB3 0.25 0.23 0.20 -0.04 2.79 3.43 1iehA2 ASN 77 HD21 0.13 0.16 0.12 -0.04 7.03 7.40 1iehA2 ASN 77 HD22 0.12 -0.21 0.13 -0.04 7.74 7.74 1iehA2 THR 78 H -0.86 0.33 0.17 -0.55 8.28 7.38 1iehA2 THR 78 HA -0.35 0.40 0.77 -0.75 4.39 4.46 1iehA2 THR 78 HB -0.42 -0.02 -0.11 -0.04 4.32 3.73 1iehA2 THR 78 HG23 -0.14 0.04 -0.01 -0.04 1.22 1.08 1iehA2 LEU 79 H -0.35 0.29 0.31 -0.55 8.37 8.07 1iehA2 LEU 79 HA 0.02 0.15 0.95 -0.75 4.35 4.71 1iehA2 LEU 79 HB2 0.14 -0.06 -0.15 -0.04 1.64 1.53 1iehA2 LEU 79 HB3 -0.35 -0.04 0.06 -0.04 1.64 1.27 1iehA2 LEU 79 HG 0.29 0.13 -0.15 -0.04 1.64 1.87 1iehA2 LEU 79 HD13 0.35 0.01 -0.03 -0.04 0.93 1.21 1iehA2 LEU 79 HD23 -0.20 -0.05 -0.20 -0.04 0.89 0.40 1iehA2 TYR 80 H 0.50 0.59 0.41 -0.55 8.29 9.24 1iehA2 TYR 80 HA 0.27 0.34 1.22 -0.75 4.56 5.63 1iehA2 TYR 80 HB2 0.05 0.02 -0.01 -0.04 3.06 3.08 1iehA2 TYR 80 HB3 -0.01 0.04 0.01 -0.04 2.98 2.98 1iehA2 TYR 80 HD2 0.01 0.06 -0.12 -0.04 7.15 7.06 1iehA2 TYR 80 HE2 -0.03 -0.02 -0.14 -0.04 6.85 6.62 1iehA2 LEU 81 H -0.29 0.58 0.34 -0.55 8.37 8.45 1iehA2 LEU 81 HA -0.20 0.52 1.00 -0.75 4.35 4.91 1iehA2 LEU 81 HB2 -1.59 -0.00 -0.20 -0.04 1.64 -0.18 1iehA2 LEU 81 HB3 -1.50 -0.05 -0.02 -0.04 1.64 0.03 1iehA2 LEU 81 HG -0.32 -0.03 -0.21 -0.04 1.64 1.04 1iehA2 LEU 81 HD13 0.03 -0.04 -0.35 -0.04 0.93 0.52 1iehA2 LEU 81 HD23 -0.64 -0.01 -0.22 -0.04 0.89 -0.01 1iehA2 GLN 82 H -0.11 0.47 0.33 -0.55 8.47 8.61 1iehA2 GLN 82 HA -0.19 0.34 1.15 -0.75 4.36 4.91 1iehA2 GLN 82 HB2 -0.04 -0.02 0.18 -0.04 2.15 2.23 1iehA2 GLN 82 HB3 -0.04 0.01 -0.01 -0.04 2.02 1.95 1iehA2 GLN 82 HG2 -0.08 0.01 0.02 -0.04 2.40 2.31 1iehA2 GLN 82 HG3 -0.05 -0.03 -0.05 -0.04 2.39 2.23 1iehA2 GLN 82 HE21 -0.03 0.00 -0.09 -0.04 6.97 6.81 1iehA2 GLN 82 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 1iehA2 MET 83 H -0.25 0.48 0.17 -0.55 8.47 8.32 1iehA2 MET 83 HA -0.03 0.11 0.62 -0.75 4.52 4.47 1iehA2 MET 83 HB2 -0.28 -0.09 0.14 -0.04 2.15 1.88 1iehA2 MET 83 HB3 -0.12 -0.02 -0.06 -0.04 2.03 1.79 1iehA2 MET 83 HG2 -0.69 0.02 -0.11 -0.04 2.63 1.81 1iehA2 MET 83 HG3 -1.60 0.04 -0.13 -0.04 2.56 0.82 1iehA2 MET 83 HE3 -1.56 0.01 -0.13 -0.04 2.10 0.38 1iehA2 ASN 84 H 0.28 0.48 0.29 -0.55 8.53 9.03 1iehA2 ASN 84 HA 0.03 0.17 0.94 -0.75 4.76 5.14 1iehA2 ASN 84 HB2 0.02 0.17 -0.02 -0.04 2.88 3.01 1iehA2 ASN 84 HB3 0.01 -0.03 0.10 -0.04 2.79 2.83 1iehA2 ASN 84 HD21 0.03 -0.12 -0.07 -0.04 7.03 6.83 1iehA2 ASN 84 HD22 0.08 0.23 0.01 -0.04 7.74 8.02 1iehA2 SER 85 H 0.01 0.22 0.14 -0.55 8.46 8.29 1iehA2 SER 85 HA -0.01 0.03 0.34 -0.75 4.49 4.10 1iehA2 SER 85 HB2 -0.03 0.10 -0.34 -0.04 3.95 3.64 1iehA2 SER 85 HB3 -0.04 -0.04 0.27 -0.04 3.93 4.08 1iehA2 LEU 86 H 0.03 0.04 -0.32 -0.55 8.37 7.57 1iehA2 LEU 86 HA 0.08 0.01 0.26 -0.75 4.35 3.94 1iehA2 LEU 86 HB2 0.02 -0.18 -0.06 -0.04 1.64 1.39 1iehA2 LEU 86 HB3 0.05 -0.05 -0.18 -0.04 1.64 1.43 1iehA2 LEU 86 HG 0.09 0.08 -0.47 -0.04 1.64 1.30 1iehA2 LEU 86 HD13 -0.00 0.02 -0.22 -0.04 0.93 0.69 1iehA2 LEU 86 HD23 0.02 -0.00 -0.22 -0.04 0.89 0.64 1iehA2 LYS 87 H 0.04 -0.15 0.12 -0.55 8.42 7.88 1iehA2 LYS 87 HA 0.01 0.25 0.83 -0.75 4.32 4.65 1iehA2 LYS 87 HB2 0.00 0.03 -0.01 -0.04 1.87 1.85 1iehA2 LYS 87 HB3 -0.01 0.16 -0.01 -0.04 1.79 1.90 1iehA2 LYS 87 HG2 -0.02 0.30 -0.02 -0.04 1.46 1.67 1iehA2 LYS 87 HG3 0.01 -0.33 0.21 -0.04 1.46 1.31 1iehA2 LYS 87 HD2 -0.00 -0.12 0.07 -0.04 1.69 1.59 1iehA2 LYS 87 HD3 -0.02 0.12 0.01 -0.04 1.68 1.74 1iehA2 LYS 87 HE2 -0.06 0.15 0.02 -0.04 2.99 3.06 1iehA2 LYS 87 HE3 -0.03 -0.19 0.07 -0.04 2.99 2.81 1iehA2 SER 88 H 0.03 -0.27 0.26 -0.55 8.46 7.94 1iehA2 SER 88 HA 0.03 0.14 0.43 -0.75 4.49 4.33 1iehA2 SER 88 HB2 0.01 0.24 0.11 -0.04 3.95 4.27 1iehA2 SER 88 HB3 0.01 -0.04 -0.14 -0.04 3.93 3.72 1iehA2 GLU 89 H 0.03 -0.13 0.22 -0.55 8.60 8.18 1iehA2 GLU 89 HA 0.03 0.22 0.49 -0.75 4.29 4.28 1iehA2 GLU 89 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 1iehA2 GLU 89 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 1iehA2 GLU 89 HG2 0.03 0.00 -0.25 -0.04 2.34 2.08 1iehA2 GLU 89 HG3 0.03 0.02 -0.10 -0.04 2.34 2.26 1iehA2 ASP 90 H 0.13 -0.12 -0.08 -0.55 8.40 7.78 1iehA2 ASP 90 HA 0.46 0.09 0.16 -0.75 4.63 4.60 1iehA2 ASP 90 HB2 0.12 0.04 -0.29 -0.04 2.71 2.54 1iehA2 ASP 90 HB3 0.32 0.06 -0.09 -0.04 2.70 2.95 1iehA2 THR 91 H 0.08 -0.04 -0.90 -0.55 8.28 6.88 1iehA2 THR 91 HA 0.06 0.02 0.24 -0.75 4.39 3.95 1iehA2 THR 91 HB 0.04 0.21 0.23 -0.04 4.32 4.76 1iehA2 THR 91 HG23 0.03 0.01 0.10 -0.04 1.22 1.32 1iehA2 ALA 92 H 0.13 0.37 0.45 -0.55 8.40 8.81 1iehA2 ALA 92 HA 0.01 0.01 0.50 -0.75 4.34 4.11 1iehA2 ALA 92 HB3 -0.09 0.06 -0.21 -0.04 1.41 1.13 1iehA2 VAL 93 H -0.12 0.51 0.26 -0.55 8.24 8.33 1iehA2 VAL 93 HA 0.03 0.42 1.01 -0.75 4.13 4.84 1iehA2 VAL 93 HB -0.29 -0.09 0.05 -0.04 2.12 1.75 1iehA2 VAL 93 HG13 -0.09 0.05 -0.21 -0.04 0.97 0.68 1iehA2 VAL 93 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1iehA2 TYR 94 H 0.07 0.37 0.31 -0.55 8.29 8.50 1iehA2 TYR 94 HA -0.16 0.23 1.18 -0.75 4.56 5.06 1iehA2 TYR 94 HB2 0.03 -0.10 0.09 -0.04 3.06 3.05 1iehA2 TYR 94 HB3 0.34 0.08 0.00 -0.04 2.98 3.36 1iehA2 TYR 94 HD2 -0.12 0.04 -0.23 -0.04 7.15 6.80 1iehA2 TYR 94 HE2 -0.31 0.10 -0.14 -0.04 6.85 6.46 1iehA2 TYR 95 H -0.02 0.38 -0.14 -0.55 8.29 7.95 1iehA2 TYR 95 HA 0.06 0.08 0.80 -0.75 4.56 4.74 1iehA2 TYR 95 HB2 -0.00 -0.05 -0.15 -0.04 3.06 2.82 1iehA2 TYR 95 HB3 -0.04 -0.06 0.00 -0.04 2.98 2.84 1iehA2 TYR 95 HD2 0.03 -0.04 -0.27 -0.04 7.15 6.82 1iehA2 TYR 95 HE2 0.02 0.04 -0.18 -0.04 6.85 6.69 1iehA2 CYS 96 H -0.02 0.10 0.23 -0.55 8.50 8.26 1iehA2 CYS 96 HA -0.40 0.37 1.00 -0.75 4.58 4.80 1iehA2 CYS 96 HB2 -0.38 0.03 -0.05 -0.04 2.97 2.52 1iehA2 CYS 96 HB3 -1.19 0.12 -0.08 -0.04 2.97 1.79 1iehA2 ALA 97 H -0.25 0.65 0.33 -0.55 8.40 8.57 1iehA2 ALA 97 HA -0.82 0.12 0.54 -0.75 4.34 3.43 1iehA2 ALA 97 HB3 -0.92 0.04 0.05 -0.04 1.41 0.54 1iehA2 LYS 98 H -1.46 0.17 0.14 -0.55 8.42 6.72 1iehA2 LYS 98 HA -0.05 0.09 0.74 -0.75 4.32 4.35 1iehA2 LYS 98 HB2 0.02 -0.03 -0.07 -0.04 1.87 1.75 1iehA2 LYS 98 HB3 0.06 -0.00 0.05 -0.04 1.79 1.86 1iehA2 LYS 98 HG2 0.04 0.05 -0.71 -0.04 1.46 0.79 1iehA2 LYS 98 HG3 0.09 -0.03 -0.12 -0.04 1.46 1.36 1iehA2 LYS 98 HD2 0.19 -0.02 -0.09 -0.04 1.69 1.73 1iehA2 LYS 98 HD3 -0.07 0.04 -0.13 -0.04 1.68 1.47 1iehA2 LYS 98 HE2 -0.92 0.02 -0.06 -0.04 2.99 1.99 1iehA2 LYS 98 HE3 0.02 -0.07 -0.10 -0.04 2.99 2.80 1iehA2 TYR 99 H 0.21 0.67 0.28 -0.55 8.29 8.89 1iehA2 TYR 99 HA -0.13 0.03 0.52 -0.75 4.56 4.23 1iehA2 TYR 99 HB2 0.02 0.40 0.18 -0.04 3.06 3.62 1iehA2 TYR 99 HB3 -0.04 -0.07 -0.01 -0.04 2.98 2.81 1iehA2 TYR 99 HD2 -0.21 -0.02 -0.22 -0.04 7.15 6.66 1iehA2 TYR 99 HE2 -0.82 0.02 -0.21 -0.04 6.85 5.79 1iehA2 SER 100 H -0.27 0.33 0.10 -0.55 8.46 8.07 1iehA2 SER 100 HA 0.04 0.05 0.58 -0.75 4.49 4.40 1iehA2 SER 100 HB2 0.01 0.03 -0.18 -0.04 3.95 3.76 1iehA2 SER 100 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.86 1iehA2 GLY 101 H -0.02 0.20 0.11 -0.55 8.43 8.17 1iehA2 GLY 101 HA2 -0.04 0.05 0.36 -0.51 4.01 3.88 1iehA2 GLY 101 HA3 -0.06 0.20 0.58 -0.51 4.01 4.22 1iehA2 GLY 102 H -0.14 -0.04 -0.64 -0.55 8.43 7.07 1iehA2 GLY 102 HA2 -0.06 -0.02 0.18 -0.51 4.01 3.60 1iehA2 GLY 102 HA3 -0.09 0.23 0.75 -0.51 4.01 4.39 1iehA2 ALA 103 H -0.34 0.23 -0.18 -0.55 8.40 7.56 1iehA2 ALA 103 HA -0.44 0.07 0.67 -0.75 4.34 3.88 1iehA2 ALA 103 HB3 -0.16 0.04 -0.12 -0.04 1.41 1.13 1iehA2 LEU 104 H -0.43 0.10 0.05 -0.55 8.37 7.54 1iehA2 LEU 104 HA -0.47 0.16 0.51 -0.75 4.35 3.79 1iehA2 LEU 104 HB2 -0.23 0.01 -0.05 -0.04 1.64 1.33 1iehA2 LEU 104 HB3 -0.08 0.03 -0.14 -0.04 1.64 1.41 1iehA2 LEU 104 HG -0.26 -0.22 -0.12 -0.04 1.64 0.99 1iehA2 LEU 104 HD13 -0.23 0.05 -0.42 -0.04 0.93 0.28 1iehA2 LEU 104 HD23 0.23 0.02 -0.23 -0.04 0.89 0.87 1iehA2 ASP 105 H -0.45 -0.00 0.12 -0.55 8.40 7.52 1iehA2 ASP 105 HA -0.11 0.27 0.85 -0.75 4.63 4.88 1iehA2 ASP 105 HB2 -0.06 -0.01 0.06 -0.04 2.71 2.65 1iehA2 ASP 105 HB3 0.16 0.03 -0.15 -0.04 2.70 2.71 1iehA2 ALA 106 H -0.69 -0.14 0.02 -0.55 8.40 7.04 1iehA2 ALA 106 HA -0.38 -0.12 0.17 -0.75 4.34 3.26 1iehA2 ALA 106 HB3 -0.21 0.06 -0.09 -0.04 1.41 1.13 1iehA2 TRP 107 H -0.44 0.25 0.26 -0.55 7.97 7.50 1iehA2 TRP 107 HA -0.10 0.33 0.90 -0.75 4.62 4.99 1iehA2 TRP 107 HB2 -0.12 -0.19 0.15 -0.04 3.23 3.03 1iehA2 TRP 107 HB3 -0.10 0.10 0.22 -0.04 3.23 3.41 1iehA2 TRP 107 HD1 -0.11 0.21 -0.35 -0.04 7.22 6.93 1iehA2 TRP 107 HE1 -0.12 0.05 -0.10 -0.04 10.20 9.99 1iehA2 TRP 107 HE3 -0.25 -0.09 -0.06 -0.04 7.59 7.15 1iehA2 TRP 107 HZ2 -0.17 0.07 -0.01 -0.04 7.44 7.30 1iehA2 TRP 107 HZ3 -0.62 -0.06 -0.10 -0.04 7.13 6.32 1iehA2 TRP 107 HH2 -0.31 0.02 -0.02 -0.04 7.19 6.85 1iehA2 GLY 108 H -0.02 -0.08 0.12 -0.55 8.43 7.90 1iehA2 GLY 108 HA2 0.07 0.16 0.29 -0.51 4.01 4.02 1iehA2 GLY 108 HA3 0.08 -0.28 0.42 -0.51 4.01 3.72 1iehA2 GLN 109 H 0.09 -0.36 0.43 -0.55 8.47 8.08 1iehA2 GLN 109 HA 0.09 0.19 0.53 -0.75 4.36 4.41 1iehA2 GLN 109 HB2 0.07 -0.24 0.34 -0.04 2.15 2.28 1iehA2 GLN 109 HB3 0.09 0.19 0.05 -0.04 2.02 2.30 1iehA2 GLN 109 HG2 0.05 0.05 0.12 -0.04 2.40 2.58 1iehA2 GLN 109 HG3 0.05 -0.03 0.07 -0.04 2.39 2.44 1iehA2 GLN 109 HE21 0.05 0.03 0.11 -0.04 6.97 7.12 1iehA2 GLN 109 HE22 0.05 -0.02 0.10 -0.04 7.69 7.78 1iehA2 GLY 110 H 0.19 -0.23 -0.15 -0.55 8.43 7.70 1iehA2 GLY 110 HA2 0.23 0.00 0.22 -0.51 4.01 3.95 1iehA2 GLY 110 HA3 0.28 0.20 0.61 -0.51 4.01 4.59 1iehA2 THR 111 H 0.13 0.34 0.22 -0.55 8.28 8.42 1iehA2 THR 111 HA 0.08 0.21 0.91 -0.75 4.39 4.84 1iehA2 THR 111 HB 0.10 -0.01 -0.16 -0.04 4.32 4.21 1iehA2 THR 111 HG23 0.20 0.05 0.06 -0.04 1.22 1.49 1iehA2 GLN 112 H 0.04 0.17 0.15 -0.55 8.47 8.29 1iehA2 GLN 112 HA 0.04 0.13 0.60 -0.75 4.36 4.38 1iehA2 GLN 112 HB2 0.03 0.04 0.03 -0.04 2.15 2.21 1iehA2 GLN 112 HB3 0.02 -0.03 0.16 -0.04 2.02 2.13 1iehA2 GLN 112 HG2 0.02 -0.02 -0.10 -0.04 2.40 2.25 1iehA2 GLN 112 HG3 0.02 0.04 -0.47 -0.04 2.39 1.94 1iehA2 GLN 112 HE21 0.03 0.12 -0.17 -0.04 6.97 6.90 1iehA2 GLN 112 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.56 1iehA2 VAL 113 H 0.08 0.63 0.34 -0.55 8.24 8.74 1iehA2 VAL 113 HA -0.03 0.12 0.95 -0.75 4.13 4.42 1iehA2 VAL 113 HB 0.14 0.24 0.19 -0.04 2.12 2.65 1iehA2 VAL 113 HG13 -0.15 -0.02 -0.11 -0.04 0.97 0.64 1iehA2 VAL 113 HG23 -0.23 -0.04 -0.13 -0.04 0.95 0.51 1iehA2 THR 114 H -0.02 0.55 0.26 -0.55 8.28 8.53 1iehA2 THR 114 HA 0.03 0.10 0.79 -0.75 4.39 4.56 1iehA2 THR 114 HB 0.00 -0.03 -0.09 -0.04 4.32 4.16 1iehA2 THR 114 HG23 0.01 -0.04 -0.05 -0.04 1.22 1.10 1iehA2 VAL 115 H 0.02 0.25 0.10 -0.55 8.24 8.06 1iehA2 VAL 115 HA 0.00 0.11 0.84 -0.75 4.13 4.33 1iehA2 VAL 115 HB 0.02 0.05 -0.05 -0.04 2.12 2.10 1iehA2 VAL 115 HG13 0.01 0.01 -0.44 -0.04 0.97 0.51 1iehA2 VAL 115 HG23 0.03 -0.02 -0.41 -0.04 0.95 0.50 1iehA2 SER 116 H -0.00 0.68 0.13 -0.55 8.46 8.73 1iehA2 SER 116 HA 0.00 0.21 0.60 -0.75 4.49 4.55 1iehA2 SER 116 HB2 0.00 -0.04 -0.29 -0.04 3.95 3.58 1iehA2 SER 116 HB3 0.00 -0.47 0.23 -0.04 3.93 3.64 1iehA2 SER 117 H -0.00 0.13 0.10 -0.55 8.46 8.14 1iehA2 SER 117 HA -0.00 0.00 0.34 -0.75 4.49 4.07 1iehA2 SER 117 HB2 -0.01 -0.03 -0.17 -0.04 3.95 3.70 1iehA2 SER 117 HB3 -0.01 0.28 -0.02 -0.04 3.93 4.14 1iehA2 GLN 118 H -0.00 0.15 -1.06 -0.55 8.47 7.01 1iehA2 GLN 118 HA -0.00 0.03 0.42 -0.75 4.36 4.05 1iehA2 GLN 118 HB2 -0.00 -0.07 0.13 -0.04 2.15 2.16 1iehA2 GLN 118 HB3 -0.00 0.14 -0.02 -0.04 2.02 2.09 1iehA2 GLN 118 HG2 -0.00 0.12 -0.08 -0.04 2.40 2.40 1iehA2 GLN 118 HG3 -0.00 0.13 -0.11 -0.04 2.39 2.36 1iehA2 GLN 118 HE21 -0.01 0.03 -0.25 -0.04 6.97 6.71 1iehA2 GLN 118 HE22 -0.01 -0.03 -0.09 -0.04 7.69 7.53 1iehA2 SER 119 H -0.00 0.09 0.12 -0.55 8.46 8.12 1iehA2 SER 119 HA -0.00 0.07 0.45 -0.75 4.49 4.25 1iehA2 SER 119 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 1iehA2 SER 119 HB3 -0.00 -0.00 0.00 -0.04 3.93 3.88 1iehA2 GLU 120 H 0.00 0.11 0.15 -0.55 8.60 8.32 1iehA2 GLU 120 HA -0.00 0.17 0.78 -0.75 4.29 4.49 1iehA2 GLU 120 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 1iehA2 GLU 120 HB3 0.00 0.07 0.14 -0.04 1.99 2.17 1iehA2 GLU 120 HG2 0.00 -0.08 0.22 -0.04 2.34 2.44 1iehA2 GLU 120 HG3 0.00 -0.01 0.21 -0.04 2.34 2.50 1iehA2 GLN 121 H -0.00 0.24 0.16 -0.55 8.47 8.32 1iehA2 GLN 121 HA -0.00 0.22 0.83 -0.75 4.36 4.65 1iehA2 GLN 121 HB2 -0.00 0.05 -0.03 -0.04 2.15 2.13 1iehA2 GLN 121 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 1iehA2 GLN 121 HG2 -0.00 -0.08 0.07 -0.04 2.40 2.34 1iehA2 GLN 121 HG3 -0.00 0.06 0.03 -0.04 2.39 2.43 1iehA2 GLN 121 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1iehA2 GLN 121 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 1iehA2 LYS 122 H -0.00 0.14 0.07 -0.55 8.42 8.07 1iehA2 LYS 122 HA -0.00 0.21 0.64 -0.75 4.32 4.41 1iehA2 LYS 122 HB2 -0.00 -0.02 0.10 -0.04 1.87 1.90 1iehA2 LYS 122 HB3 -0.00 -0.01 0.18 -0.04 1.79 1.91 1iehA2 LYS 122 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.44 1iehA2 LYS 122 HG3 -0.01 0.07 0.03 -0.04 1.46 1.52 1iehA2 LYS 122 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.68 1iehA2 LYS 122 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1iehA2 LYS 122 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1iehA2 LYS 122 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1iehA2 LEU 123 H -0.00 0.27 -0.63 -0.55 8.37 7.47 1iehA2 LEU 123 HA -0.01 0.03 0.38 -0.75 4.35 4.00 1iehA2 LEU 123 HB2 -0.01 0.07 0.08 -0.04 1.64 1.74 1iehA2 LEU 123 HB3 -0.01 -0.10 -0.04 -0.04 1.64 1.45 1iehA2 LEU 123 HG -0.01 -0.00 0.04 -0.04 1.64 1.63 1iehA2 LEU 123 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.88 1iehA2 LEU 123 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 1iehA2 ILE 124 H -0.01 0.14 0.17 -0.55 8.25 8.00 1iehA2 ILE 124 HA -0.01 0.11 0.51 -0.75 4.18 4.04 1iehA2 ILE 124 HB -0.01 -0.03 0.21 -0.04 1.89 2.02 1iehA2 ILE 124 HG12 -0.00 -0.13 0.12 -0.04 1.49 1.43 1iehA2 ILE 124 HG13 -0.00 0.33 -0.20 -0.04 1.21 1.30 1iehA2 ILE 124 HG23 -0.00 -0.00 0.08 -0.04 0.93 0.96 1iehA2 ILE 124 HD13 0.00 -0.04 0.12 -0.04 0.88 0.92 1iehA2 SER 125 H -0.01 -0.11 -0.82 -0.55 8.46 6.97 1iehA2 SER 125 HA -0.01 0.05 0.17 -0.75 4.49 3.94 1iehA2 SER 125 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 1iehA2 SER 125 HB3 -0.01 0.04 -0.30 -0.04 3.93 3.62 1iehA2 GLU 126 H -0.01 0.09 0.11 -0.55 8.60 8.24 1iehA2 GLU 126 HA -0.01 0.01 0.41 -0.75 4.29 3.94 1iehA2 GLU 126 HB2 -0.01 -0.01 -0.04 -0.04 2.09 1.99 1iehA2 GLU 126 HB3 -0.01 0.05 0.19 -0.04 1.99 2.18 1iehA2 GLU 126 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1iehA2 GLU 126 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.27 1iehA2 GLU 127 H -0.00 0.29 0.34 -0.55 8.60 8.68 1iehA2 GLU 127 HA -0.00 0.12 0.94 -0.75 4.29 4.59 1iehA2 GLU 127 HB2 0.00 0.00 -0.01 -0.04 2.09 2.05 1iehA2 GLU 127 HB3 0.01 0.02 0.15 -0.04 1.99 2.14 1iehA2 GLU 127 HG2 0.02 0.09 -0.06 -0.04 2.34 2.36 1iehA2 GLU 127 HG3 0.01 -0.33 -0.10 -0.04 2.34 1.88 1iehA2 ASP 128 H -0.00 0.17 0.04 -0.55 8.40 8.06 1iehA2 ASP 128 HA -0.00 0.23 0.88 -0.75 4.63 4.99 1iehA2 ASP 128 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.84 1iehA2 ASP 128 HB3 -0.01 -0.04 -0.06 -0.04 2.70 2.55 1iehA2 LEU 129 H 0.00 0.17 -0.13 -0.55 8.37 7.87 1iehA2 LEU 129 HA -0.02 0.15 0.62 -0.75 4.35 4.34 1iehA2 LEU 129 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.51 1iehA2 LEU 129 HB3 -0.03 -0.09 0.18 -0.04 1.64 1.67 1iehA2 LEU 129 HG -0.02 0.25 0.12 -0.04 1.64 1.94 1iehA2 LEU 129 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.75 1iehA2 LEU 129 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.83 1iehA2 ASN 130 H -0.05 0.10 0.10 -0.55 8.53 8.14 1iehA2 ASN 130 HA 0.05 0.23 0.85 -0.75 4.76 5.13 1iehA2 ASN 130 HB2 -0.14 0.01 0.02 -0.04 2.88 2.72 1iehA2 ASN 130 HB3 -0.26 -0.07 0.17 -0.04 2.79 2.59 1iehA2 ASN 130 HD21 0.02 0.04 0.00 -0.04 7.03 7.06 1iehA2 ASN 130 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.62 1iehA2 HIS 131 H -0.35 0.13 0.14 -0.55 8.41 7.77 1iehA2 HIS 131 HA 0.06 0.17 0.78 -0.75 4.63 4.89 1iehA2 HIS 131 HB2 0.03 0.05 -0.02 -0.04 3.26 3.28 1iehA2 HIS 131 HB3 0.03 0.03 0.05 -0.04 3.20 3.27 1iehA2 HIS 131 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 1iehA2 HIS 131 HE1 0.01 0.02 0.05 -0.04 7.75 7.79 1iehA2 HIS 132 H 0.17 0.32 0.18 -0.55 8.41 8.53 1iehA2 HIS 132 HA 0.00 0.05 0.69 -0.75 4.63 4.62 1iehA2 HIS 132 HB2 -0.02 -0.02 -0.25 -0.04 3.26 2.93 1iehA2 HIS 132 HB3 0.02 -0.00 -0.09 -0.04 3.20 3.08 1iehA2 HIS 132 HD2 -0.05 -0.02 -0.03 -0.04 6.97 6.83 1iehA2 HIS 132 HE1 -0.08 -0.01 0.02 -0.04 7.75 7.63 1iehA2 HIS 133 H -0.12 0.07 0.07 -0.55 8.41 7.88 1iehA2 HIS 133 HA -0.02 -0.02 0.29 -0.75 4.63 4.13 1iehA2 HIS 133 HB2 0.06 -0.03 -0.36 -0.04 3.26 2.90 1iehA2 HIS 133 HB3 0.09 0.12 0.09 -0.04 3.20 3.46 1iehA2 HIS 133 HD2 0.02 -0.03 0.09 -0.04 6.97 7.01 1iehA2 HIS 133 HE1 0.03 0.02 0.01 -0.04 7.75 7.77 1iehA2 HIS 134 H 0.09 0.05 0.10 -0.55 8.41 8.11 1iehA2 HIS 134 HA -0.01 -0.03 0.38 -0.75 4.63 4.22 1iehA2 HIS 134 HB2 0.01 0.01 -0.25 -0.04 3.26 2.99 1iehA2 HIS 134 HB3 0.03 0.07 0.23 -0.04 3.20 3.49 1iehA2 HIS 134 HD2 -0.10 -0.04 0.03 -0.04 6.97 6.82 1iehA2 HIS 134 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1iehA2 HIS 135 H 0.06 0.03 -0.03 -0.55 8.41 7.92 1iehA2 HIS 135 HA 0.03 0.18 0.21 -0.75 4.63 4.30 1iehA2 HIS 135 HB2 -0.00 -0.04 0.03 -0.04 3.26 3.20 1iehA2 HIS 135 HB3 -0.03 0.02 0.05 -0.04 3.20 3.19 1iehA2 HIS 135 HD2 -0.00 0.03 0.02 -0.04 6.97 6.97 1iehA2 HIS 135 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69