============================================================================= 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 -7.878 -6.208 -0.165 -99.200 -91.000 PHE 29 1.000 -3.894 -5.635 -3.692 -99.200 -91.000 TYR 32 0.840 -11.688 -3.408 -1.114 -99.200 -91.000 HIS 33 0.900 -9.273 4.021 -2.473 -99.200 -91.000 TRP 36 1.040 4.245 -1.361 -1.594 -99.200 -91.000 TRP6 36 1.020 5.143 -3.220 -0.452 -99.200 -91.000 TRP 47 1.040 0.591 6.450 2.618 -99.200 -91.000 TRP6 47 1.020 0.518 8.796 2.425 -99.200 -91.000 TYR 59 0.840 -4.330 10.085 -3.016 -99.200 -91.000 TYR 60 0.840 4.288 8.244 -4.252 -99.200 -91.000 PHE 68 1.000 11.347 3.903 -0.548 -99.200 -91.000 TYR 80 0.840 3.819 -6.717 -7.957 -99.200 -91.000 TYR 94 0.840 10.281 -0.459 2.767 -99.200 -91.000 TYR 95 0.840 5.529 -3.709 8.665 -99.200 -91.000 TYR 99 0.840 -4.804 5.684 3.104 -99.200 -91.000 TRP 107 1.040 -3.904 -5.055 7.769 -99.200 -91.000 TRP6 107 1.020 -5.437 -4.847 5.990 -99.200 -91.000 HIS 131 0.900 34.559 -15.701 -9.149 -99.200 -91.000 HIS 132 0.900 35.587 -7.657 -10.526 -99.200 -91.000 HIS 133 0.900 39.311 -10.258 -17.041 -99.200 -91.000 HIS 134 0.900 45.446 -10.308 -11.178 -99.200 -91.000 HIS 135 0.900 45.975 -2.333 -16.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iehA10 ASP 1 HA -0.16 -0.01 0.20 -0.75 4.63 3.90 1iehA10 ASP 1 HB2 -0.26 0.01 0.07 -0.04 2.71 2.49 1iehA10 ASP 1 HB3 -0.30 -0.10 0.11 -0.04 2.70 2.37 1iehA10 VAL 2 H -0.57 0.15 0.03 -0.55 8.24 7.29 1iehA10 VAL 2 HA -0.33 0.23 0.95 -0.75 4.13 4.23 1iehA10 VAL 2 HB -0.40 0.11 -0.22 -0.04 2.12 1.57 1iehA10 VAL 2 HG13 -0.66 0.01 0.00 -0.04 0.97 0.28 1iehA10 VAL 2 HG23 -0.83 -0.05 -0.37 -0.04 0.95 -0.34 1iehA10 GLN 3 H -0.28 0.28 0.09 -0.55 8.47 8.01 1iehA10 GLN 3 HA -0.48 0.13 0.93 -0.75 4.36 4.18 1iehA10 GLN 3 HB2 -0.24 0.06 0.03 -0.04 2.15 1.95 1iehA10 GLN 3 HB3 -0.13 0.01 -0.04 -0.04 2.02 1.81 1iehA10 GLN 3 HG2 -0.27 -0.07 0.12 -0.04 2.40 2.14 1iehA10 GLN 3 HG3 -0.27 0.05 -0.03 -0.04 2.39 2.10 1iehA10 GLN 3 HE21 -0.02 0.03 0.04 -0.04 6.97 6.98 1iehA10 GLN 3 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.55 1iehA10 LEU 4 H 0.05 0.07 0.25 -0.55 8.37 8.19 1iehA10 LEU 4 HA 0.05 0.15 1.04 -0.75 4.35 4.83 1iehA10 LEU 4 HB2 0.12 -0.09 -0.06 -0.04 1.64 1.57 1iehA10 LEU 4 HB3 0.15 0.23 0.07 -0.04 1.64 2.06 1iehA10 LEU 4 HG 0.46 -0.07 0.12 -0.04 1.64 2.11 1iehA10 LEU 4 HD13 0.18 0.04 -0.29 -0.04 0.93 0.81 1iehA10 LEU 4 HD23 0.08 0.06 -0.36 -0.04 0.89 0.63 1iehA10 GLN 5 H 0.04 0.63 0.15 -0.55 8.47 8.75 1iehA10 GLN 5 HA 0.05 0.10 1.03 -0.75 4.36 4.78 1iehA10 GLN 5 HB2 0.02 0.05 -0.06 -0.04 2.15 2.12 1iehA10 GLN 5 HB3 0.03 -0.06 0.14 -0.04 2.02 2.09 1iehA10 GLN 5 HG2 0.04 0.04 -0.22 -0.04 2.40 2.22 1iehA10 GLN 5 HG3 0.03 0.05 0.01 -0.04 2.39 2.44 1iehA10 GLN 5 HE21 0.03 0.04 -0.07 -0.04 6.97 6.93 1iehA10 GLN 5 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 1iehA10 ALA 6 H 0.09 -0.23 0.29 -0.55 8.40 8.00 1iehA10 ALA 6 HA 0.09 0.20 0.92 -0.75 4.34 4.79 1iehA10 ALA 6 HB3 0.15 -0.01 0.19 -0.04 1.41 1.70 1iehA10 SER 7 H 0.15 0.66 0.44 -0.55 8.46 9.17 1iehA10 SER 7 HA 0.07 0.05 0.58 -0.75 4.49 4.44 1iehA10 SER 7 HB2 0.05 0.09 -0.32 -0.04 3.95 3.73 1iehA10 SER 7 HB3 0.05 0.01 -0.06 -0.04 3.93 3.89 1iehA10 GLY 8 H 0.04 0.21 0.21 -0.55 8.43 8.33 1iehA10 GLY 8 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 1iehA10 GLY 8 HA3 0.02 0.10 1.02 -0.51 4.01 4.64 1iehA10 GLY 9 H 0.02 -0.08 -0.05 -0.55 8.43 7.77 1iehA10 GLY 9 HA2 -0.06 -0.03 0.25 -0.51 4.01 3.66 1iehA10 GLY 9 HA3 -0.00 0.05 0.11 -0.51 4.01 3.66 1iehA10 GLY 10 H -0.05 0.05 0.24 -0.55 8.43 8.13 1iehA10 GLY 10 HA2 -0.00 0.21 0.94 -0.51 4.01 4.64 1iehA10 GLY 10 HA3 -0.02 0.02 0.35 -0.51 4.01 3.86 1iehA10 LEU 11 H -0.00 0.16 0.18 -0.55 8.37 8.16 1iehA10 LEU 11 HA 0.00 0.37 1.09 -0.75 4.35 5.06 1iehA10 LEU 11 HB2 0.00 -0.05 0.07 -0.04 1.64 1.62 1iehA10 LEU 11 HB3 0.01 0.04 -0.10 -0.04 1.64 1.54 1iehA10 LEU 11 HG 0.01 -0.01 -0.10 -0.04 1.64 1.49 1iehA10 LEU 11 HD13 0.01 0.06 -0.08 -0.04 0.93 0.88 1iehA10 LEU 11 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 1iehA10 VAL 12 H 0.00 0.48 0.34 -0.55 8.24 8.52 1iehA10 VAL 12 HA -0.00 0.25 0.83 -0.75 4.13 4.45 1iehA10 VAL 12 HB -0.01 0.01 -0.24 -0.04 2.12 1.83 1iehA10 VAL 12 HG13 0.00 0.02 -0.27 -0.04 0.97 0.67 1iehA10 VAL 12 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.97 1iehA10 GLN 13 H -0.00 0.13 0.13 -0.55 8.47 8.19 1iehA10 GLN 13 HA 0.00 0.38 0.72 -0.75 4.36 4.71 1iehA10 GLN 13 HB2 0.00 0.02 -0.14 -0.04 2.15 1.99 1iehA10 GLN 13 HB3 0.00 0.15 0.09 -0.04 2.02 2.23 1iehA10 GLN 13 HG2 0.01 -0.03 -0.43 -0.04 2.40 1.91 1iehA10 GLN 13 HG3 0.00 -0.16 -0.21 -0.04 2.39 1.99 1iehA10 GLN 13 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1iehA10 GLN 13 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.59 1iehA10 PRO 14 HA -0.01 0.19 0.37 -0.51 4.44 4.49 1iehA10 PRO 14 HB2 -0.01 -0.03 0.21 -0.04 2.28 2.41 1iehA10 PRO 14 HB3 -0.01 0.10 0.18 -0.04 2.02 2.25 1iehA10 PRO 14 HG2 -0.00 0.01 0.12 -0.04 2.03 2.12 1iehA10 PRO 14 HG3 -0.00 0.08 0.04 -0.04 2.03 2.11 1iehA10 PRO 14 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1iehA10 PRO 14 HD3 0.00 0.34 0.17 -0.04 3.65 4.13 1iehA10 GLY 15 H -0.02 0.01 0.33 -0.55 8.43 8.20 1iehA10 GLY 15 HA2 -0.03 -0.08 0.40 -0.51 4.01 3.80 1iehA10 GLY 15 HA3 -0.02 0.21 0.91 -0.51 4.01 4.61 1iehA10 GLY 16 H -0.01 0.32 0.22 -0.55 8.43 8.40 1iehA10 GLY 16 HA2 -0.01 0.16 0.55 -0.51 4.01 4.20 1iehA10 GLY 16 HA3 -0.01 -0.12 0.43 -0.51 4.01 3.81 1iehA10 SER 17 H -0.01 0.12 0.07 -0.55 8.46 8.09 1iehA10 SER 17 HA -0.02 0.34 0.56 -0.75 4.49 4.62 1iehA10 SER 17 HB2 -0.02 0.06 0.06 -0.04 3.95 4.01 1iehA10 SER 17 HB3 -0.02 -0.03 -0.26 -0.04 3.93 3.58 1iehA10 LEU 18 H -0.03 0.51 0.21 -0.55 8.37 8.51 1iehA10 LEU 18 HA -0.04 0.19 1.00 -0.75 4.35 4.74 1iehA10 LEU 18 HB2 -0.04 0.01 -0.12 -0.04 1.64 1.45 1iehA10 LEU 18 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.58 1iehA10 LEU 18 HG -0.13 0.01 -0.49 -0.04 1.64 0.99 1iehA10 LEU 18 HD13 -0.04 0.04 0.02 -0.04 0.93 0.91 1iehA10 LEU 18 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.68 1iehA10 ARG 19 H -0.04 0.20 0.15 -0.55 8.46 8.22 1iehA10 ARG 19 HA -0.08 0.35 1.10 -0.75 4.34 4.95 1iehA10 ARG 19 HB2 -0.01 -0.02 -0.02 -0.04 1.90 1.80 1iehA10 ARG 19 HB3 0.00 -0.02 0.15 -0.04 1.80 1.90 1iehA10 ARG 19 HG2 0.12 0.02 -0.37 -0.04 1.67 1.39 1iehA10 ARG 19 HG3 0.06 0.01 -0.11 -0.04 1.67 1.59 1iehA10 ARG 19 HD2 0.05 -0.02 -0.11 -0.04 3.22 3.10 1iehA10 ARG 19 HD3 -0.02 -0.02 -0.12 -0.04 3.22 3.01 1iehA10 VAL 20 H -0.23 0.46 0.34 -0.55 8.24 8.25 1iehA10 VAL 20 HA -0.05 0.18 0.96 -0.75 4.13 4.46 1iehA10 VAL 20 HB -0.22 0.09 0.01 -0.04 2.12 1.95 1iehA10 VAL 20 HG13 -0.30 0.03 -0.30 -0.04 0.97 0.36 1iehA10 VAL 20 HG23 -1.14 -0.02 -0.01 -0.04 0.95 -0.26 1iehA10 SER 21 H 0.09 0.42 0.42 -0.55 8.46 8.84 1iehA10 SER 21 HA 0.00 0.35 1.12 -0.75 4.49 5.21 1iehA10 SER 21 HB2 -0.38 -0.10 0.04 -0.04 3.95 3.47 1iehA10 SER 21 HB3 0.09 0.01 -0.09 -0.04 3.93 3.90 1iehA10 CYS 22 H -0.26 0.12 0.21 -0.55 8.50 8.03 1iehA10 CYS 22 HA -0.00 0.14 0.90 -0.75 4.58 4.86 1iehA10 CYS 22 HB2 -0.52 0.13 -0.05 -0.04 2.97 2.49 1iehA10 CYS 22 HB3 -0.26 -0.05 0.04 -0.04 2.97 2.66 1iehA10 ALA 23 H -0.03 0.43 0.27 -0.55 8.40 8.52 1iehA10 ALA 23 HA -0.13 0.27 0.88 -0.75 4.34 4.61 1iehA10 ALA 23 HB3 -0.02 0.00 0.17 -0.04 1.41 1.52 1iehA10 ALA 24 H 0.02 0.46 0.35 -0.55 8.40 8.68 1iehA10 ALA 24 HA 0.09 0.12 0.58 -0.75 4.34 4.37 1iehA10 ALA 24 HB3 0.41 0.01 -0.19 -0.04 1.41 1.60 1iehA10 SER 25 H 0.05 0.38 0.06 -0.55 8.46 8.41 1iehA10 SER 25 HA 0.14 -0.02 0.75 -0.75 4.49 4.60 1iehA10 SER 25 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.91 1iehA10 SER 25 HB3 0.03 0.06 0.11 -0.04 3.93 4.09 1iehA10 GLY 26 H 0.22 -0.28 0.21 -0.55 8.43 8.04 1iehA10 GLY 26 HA2 0.03 0.11 0.34 -0.51 4.01 3.98 1iehA10 GLY 26 HA3 -0.06 0.19 0.59 -0.51 4.01 4.21 1iehA10 PHE 27 H 0.43 -0.52 0.24 -0.55 8.34 7.94 1iehA10 PHE 27 HA 0.01 0.15 0.46 -0.75 4.62 4.49 1iehA10 PHE 27 HB2 -0.58 0.03 0.11 -0.04 3.15 2.67 1iehA10 PHE 27 HB3 -0.23 0.16 -0.26 -0.04 3.06 2.68 1iehA10 PHE 27 HD2 -0.62 -0.20 -0.06 -0.04 7.28 6.36 1iehA10 PHE 27 HE2 -0.02 -0.07 -0.22 -0.04 7.38 7.03 1iehA10 PHE 27 HZ -0.45 -0.05 -0.24 -0.04 7.32 6.54 1iehA10 THR 28 H 0.41 -0.43 0.16 -0.55 8.28 7.87 1iehA10 THR 28 HA 0.17 -0.05 0.39 -0.75 4.39 4.15 1iehA10 THR 28 HB 0.05 0.26 0.09 -0.04 4.32 4.68 1iehA10 THR 28 HG23 0.07 0.03 0.05 -0.04 1.22 1.33 1iehA10 PHE 29 H 0.22 0.11 0.02 -0.55 8.34 8.15 1iehA10 PHE 29 HA -0.27 0.14 0.77 -0.75 4.62 4.50 1iehA10 PHE 29 HB2 -0.02 0.12 0.07 -0.04 3.15 3.27 1iehA10 PHE 29 HB3 -0.03 -0.10 0.23 -0.04 3.06 3.12 1iehA10 PHE 29 HD2 -0.03 -0.08 -0.14 -0.04 7.28 6.99 1iehA10 PHE 29 HE2 0.17 -0.02 -0.28 -0.04 7.38 7.22 1iehA10 PHE 29 HZ 0.07 0.03 -0.29 -0.04 7.32 7.09 1iehA10 SER 30 H 0.15 0.19 0.13 -0.55 8.46 8.38 1iehA10 SER 30 HA 0.03 0.00 0.29 -0.75 4.49 4.06 1iehA10 SER 30 HB2 0.07 -0.10 -0.08 -0.04 3.95 3.79 1iehA10 SER 30 HB3 0.02 0.25 -0.07 -0.04 3.93 4.09 1iehA10 SER 31 H -0.13 -0.19 -0.63 -0.55 8.46 6.96 1iehA10 SER 31 HA -0.22 0.17 0.78 -0.75 4.49 4.46 1iehA10 SER 31 HB2 -0.17 0.14 -0.18 -0.04 3.95 3.70 1iehA10 SER 31 HB3 -0.64 -0.02 -0.11 -0.04 3.93 3.12 1iehA10 TYR 32 H -0.18 -0.07 0.07 -0.55 8.29 7.56 1iehA10 TYR 32 HA -0.38 0.24 0.89 -0.75 4.56 4.56 1iehA10 TYR 32 HB2 -0.39 -0.04 -0.01 -0.04 3.06 2.58 1iehA10 TYR 32 HB3 -0.04 -0.02 0.03 -0.04 2.98 2.91 1iehA10 TYR 32 HD2 -0.28 0.06 0.00 -0.04 7.15 6.89 1iehA10 TYR 32 HE2 -0.02 0.19 0.03 -0.04 6.85 7.01 1iehA10 HIS 33 H -0.14 0.19 0.16 -0.55 8.41 8.06 1iehA10 HIS 33 HA -0.01 0.33 0.90 -0.75 4.63 5.10 1iehA10 HIS 33 HB2 -0.03 -0.11 0.24 -0.04 3.26 3.32 1iehA10 HIS 33 HB3 -0.08 0.12 0.05 -0.04 3.20 3.25 1iehA10 HIS 33 HD2 0.05 0.04 0.10 -0.04 6.97 7.11 1iehA10 HIS 33 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 1iehA10 MET 34 H -0.02 0.24 0.19 -0.55 8.47 8.34 1iehA10 MET 34 HA -0.03 0.19 0.73 -0.75 4.52 4.66 1iehA10 MET 34 HB2 -0.06 0.00 0.05 -0.04 2.15 2.10 1iehA10 MET 34 HB3 -0.08 -0.03 0.06 -0.04 2.03 1.94 1iehA10 MET 34 HG2 -0.20 -0.06 -0.26 -0.04 2.63 2.07 1iehA10 MET 34 HG3 -1.05 -0.01 -0.13 -0.04 2.56 1.33 1iehA10 MET 34 HE3 0.07 0.01 -0.15 -0.04 2.10 1.98 1iehA10 ALA 35 H -0.07 0.27 0.37 -0.55 8.40 8.42 1iehA10 ALA 35 HA 0.18 0.11 0.87 -0.75 4.34 4.74 1iehA10 ALA 35 HB3 0.38 0.04 -0.07 -0.04 1.41 1.72 1iehA10 TRP 36 H 0.32 0.63 0.29 -0.55 7.97 8.66 1iehA10 TRP 36 HA 0.09 0.20 1.03 -0.75 4.62 5.18 1iehA10 TRP 36 HB2 0.00 -0.07 0.13 -0.04 3.23 3.25 1iehA10 TRP 36 HB3 0.00 0.02 0.00 -0.04 3.23 3.21 1iehA10 TRP 36 HD1 0.05 -0.04 -0.17 -0.04 7.22 7.02 1iehA10 TRP 36 HE1 0.03 -0.08 -0.80 -0.04 10.20 9.32 1iehA10 TRP 36 HE3 0.09 0.21 -0.02 -0.04 7.59 7.83 1iehA10 TRP 36 HZ2 -0.09 0.20 -0.36 -0.04 7.44 7.15 1iehA10 TRP 36 HZ3 0.03 -0.02 -0.32 -0.04 7.13 6.78 1iehA10 TRP 36 HH2 -0.04 0.14 -0.23 -0.04 7.19 7.02 1iehA10 VAL 37 H 0.29 0.65 0.25 -0.55 8.24 8.88 1iehA10 VAL 37 HA 0.18 0.44 0.76 -0.75 4.13 4.77 1iehA10 VAL 37 HB 0.31 -0.10 -0.13 -0.04 2.12 2.16 1iehA10 VAL 37 HG13 0.14 -0.08 -0.26 -0.04 0.97 0.74 1iehA10 VAL 37 HG23 0.11 0.01 -0.31 -0.04 0.95 0.72 1iehA10 ARG 38 H 0.06 0.20 0.28 -0.55 8.46 8.45 1iehA10 ARG 38 HA -0.41 0.33 0.96 -0.75 4.34 4.47 1iehA10 ARG 38 HB2 -1.09 0.07 -0.17 -0.04 1.90 0.67 1iehA10 ARG 38 HB3 -0.25 -0.07 -0.05 -0.04 1.80 1.39 1iehA10 ARG 38 HG2 -0.37 -0.04 -0.29 -0.04 1.67 0.92 1iehA10 ARG 38 HG3 -1.26 0.09 -0.19 -0.04 1.67 0.27 1iehA10 ARG 38 HD2 -0.12 0.21 -0.19 -0.04 3.22 3.07 1iehA10 ARG 38 HD3 -0.14 -0.04 -0.16 -0.04 3.22 2.84 1iehA10 GLN 39 H -0.29 0.81 0.34 -0.55 8.47 8.79 1iehA10 GLN 39 HA 0.02 -0.04 0.92 -0.75 4.36 4.50 1iehA10 GLN 39 HB2 0.32 0.00 -0.08 -0.04 2.15 2.34 1iehA10 GLN 39 HB3 0.17 0.02 0.11 -0.04 2.02 2.28 1iehA10 GLN 39 HG2 0.09 0.05 -0.11 -0.04 2.40 2.39 1iehA10 GLN 39 HG3 0.05 -0.04 0.11 -0.04 2.39 2.47 1iehA10 GLN 39 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 1iehA10 GLN 39 HE22 0.11 0.02 -0.05 -0.04 7.69 7.73 1iehA10 ALA 40 H -0.00 0.04 0.18 -0.55 8.40 8.07 1iehA10 ALA 40 HA -0.02 0.24 0.98 -0.75 4.34 4.79 1iehA10 ALA 40 HB3 -0.01 0.06 0.08 -0.04 1.41 1.50 1iehA10 PRO 41 HA 0.01 0.07 0.35 -0.51 4.44 4.37 1iehA10 PRO 41 HB2 0.01 -0.14 0.17 -0.04 2.28 2.29 1iehA10 PRO 41 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1iehA10 PRO 41 HG2 0.01 0.06 0.12 -0.04 2.03 2.18 1iehA10 PRO 41 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1iehA10 PRO 41 HD2 0.01 0.19 0.28 -0.04 3.68 4.12 1iehA10 PRO 41 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1iehA10 GLY 42 H 0.01 0.07 -0.08 -0.55 8.43 7.89 1iehA10 GLY 42 HA2 0.01 0.04 0.41 -0.51 4.01 3.97 1iehA10 GLY 42 HA3 0.01 -0.01 0.31 -0.51 4.01 3.82 1iehA10 LYS 43 H 0.01 -0.12 -0.48 -0.55 8.42 7.28 1iehA10 LYS 43 HA 0.02 -0.33 0.41 -0.75 4.32 3.66 1iehA10 LYS 43 HB2 0.03 -0.21 0.17 -0.04 1.87 1.82 1iehA10 LYS 43 HB3 0.02 0.27 -0.14 -0.04 1.79 1.90 1iehA10 LYS 43 HG2 0.02 0.45 0.10 -0.04 1.46 1.98 1iehA10 LYS 43 HG3 0.02 -0.13 -0.01 -0.04 1.46 1.30 1iehA10 LYS 43 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 1iehA10 LYS 43 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.56 1iehA10 LYS 43 HE2 0.02 0.29 -0.08 -0.04 2.99 3.18 1iehA10 LYS 43 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1iehA10 GLY 44 H 0.03 0.05 0.22 -0.55 8.43 8.18 1iehA10 GLY 44 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 1iehA10 GLY 44 HA3 0.02 0.22 0.84 -0.51 4.01 4.58 1iehA10 LEU 45 H 0.04 -0.16 0.12 -0.55 8.37 7.82 1iehA10 LEU 45 HA 0.07 0.36 0.54 -0.75 4.35 4.57 1iehA10 LEU 45 HB2 0.01 -0.01 -0.39 -0.04 1.64 1.22 1iehA10 LEU 45 HB3 0.04 0.02 -0.05 -0.04 1.64 1.61 1iehA10 LEU 45 HG 0.12 -0.12 -0.13 -0.04 1.64 1.47 1iehA10 LEU 45 HD13 0.18 -0.04 -0.17 -0.04 0.93 0.86 1iehA10 LEU 45 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.58 1iehA10 GLU 46 H 0.06 0.35 0.27 -0.55 8.60 8.73 1iehA10 GLU 46 HA 0.11 0.22 0.92 -0.75 4.29 4.78 1iehA10 GLU 46 HB2 0.04 0.10 -0.12 -0.04 2.09 2.07 1iehA10 GLU 46 HB3 0.01 0.01 0.08 -0.04 1.99 2.06 1iehA10 GLU 46 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.17 1iehA10 GLU 46 HG3 0.02 -0.14 0.00 -0.04 2.34 2.18 1iehA10 TRP 47 H 0.31 0.25 0.07 -0.55 7.97 8.05 1iehA10 TRP 47 HA 0.07 0.02 0.23 -0.75 4.62 4.19 1iehA10 TRP 47 HB2 0.09 -0.02 -0.04 -0.04 3.23 3.22 1iehA10 TRP 47 HB3 0.08 0.01 0.04 -0.04 3.23 3.32 1iehA10 TRP 47 HD1 0.11 0.03 -0.18 -0.04 7.22 7.14 1iehA10 TRP 47 HE1 -0.04 -0.01 -1.09 -0.04 10.20 9.01 1iehA10 TRP 47 HE3 0.09 0.01 -0.11 -0.04 7.59 7.53 1iehA10 TRP 47 HZ2 0.08 -0.00 -0.72 -0.04 7.44 6.76 1iehA10 TRP 47 HZ3 0.09 0.03 -0.16 -0.04 7.13 7.05 1iehA10 TRP 47 HH2 0.13 0.08 -0.32 -0.04 7.19 7.04 1iehA10 VAL 48 H -0.19 -0.05 -0.46 -0.55 8.24 6.98 1iehA10 VAL 48 HA -0.31 -0.12 0.27 -0.75 4.13 3.22 1iehA10 VAL 48 HB -0.01 0.71 0.01 -0.04 2.12 2.79 1iehA10 VAL 48 HG13 0.04 -0.05 -0.19 -0.04 0.97 0.72 1iehA10 VAL 48 HG23 0.02 -0.04 -0.15 -0.04 0.95 0.73 1iehA10 SER 49 H -0.16 0.77 0.61 -0.55 8.46 9.12 1iehA10 SER 49 HA -0.61 0.22 1.07 -0.75 4.49 4.40 1iehA10 SER 49 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 1iehA10 SER 49 HB3 -0.46 -0.00 0.03 -0.04 3.93 3.46 1iehA10 THR 50 H 0.05 0.49 0.32 -0.55 8.28 8.59 1iehA10 THR 50 HA 0.24 0.18 0.91 -0.75 4.39 4.96 1iehA10 THR 50 HB 0.45 -0.03 -0.06 -0.04 4.32 4.64 1iehA10 THR 50 HG23 -0.24 0.01 -0.31 -0.04 1.22 0.63 1iehA10 ILE 51 H 0.12 0.50 0.19 -0.55 8.25 8.52 1iehA10 ILE 51 HA 0.13 0.19 1.01 -0.75 4.18 4.76 1iehA10 ILE 51 HB 0.15 -0.02 -0.19 -0.04 1.89 1.78 1iehA10 ILE 51 HG12 0.12 -0.06 -0.32 -0.04 1.49 1.19 1iehA10 ILE 51 HG13 0.11 0.03 -0.07 -0.04 1.21 1.24 1iehA10 ILE 51 HG23 0.14 0.01 -0.06 -0.04 0.93 0.98 1iehA10 ILE 51 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.82 1iehA10 ASN 52 H 0.12 0.37 0.09 -0.55 8.53 8.57 1iehA10 ASN 52 HA 0.28 0.18 0.91 -0.75 4.76 5.37 1iehA10 ASN 52 HB2 0.31 -0.03 -0.08 -0.04 2.88 3.03 1iehA10 ASN 52 HB3 0.16 0.16 0.14 -0.04 2.79 3.21 1iehA10 ASN 52 HD21 0.14 -0.04 -0.00 -0.04 7.03 7.09 1iehA10 ASN 52 HD22 0.12 0.00 -0.01 -0.04 7.74 7.81 1iehA10 PRO 53 HA 0.04 0.06 0.28 -0.51 4.44 4.32 1iehA10 PRO 53 HB2 -0.02 0.20 -0.18 -0.04 2.28 2.24 1iehA10 PRO 53 HB3 0.01 -0.09 -0.07 -0.04 2.02 1.83 1iehA10 PRO 53 HG2 -0.12 0.11 -0.30 -0.04 2.03 1.68 1iehA10 PRO 53 HG3 -0.14 -0.09 -0.52 -0.04 2.03 1.24 1iehA10 PRO 53 HD2 0.03 0.07 -0.01 -0.04 3.68 3.73 1iehA10 PRO 53 HD3 0.01 0.20 -0.06 -0.04 3.65 3.75 1iehA10 GLY 54 H 0.02 0.15 0.02 -0.55 8.43 8.08 1iehA10 GLY 54 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1iehA10 GLY 54 HA3 0.02 0.15 0.70 -0.51 4.01 4.36 1iehA10 ASP 55 H 0.04 0.32 -0.11 -0.55 8.40 8.11 1iehA10 ASP 55 HA 0.02 0.14 0.62 -0.75 4.63 4.66 1iehA10 ASP 55 HB2 0.03 -0.04 0.18 -0.04 2.71 2.85 1iehA10 ASP 55 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 1iehA10 GLY 56 H 0.03 0.13 0.09 -0.55 8.43 8.14 1iehA10 GLY 56 HA2 0.04 0.05 0.24 -0.51 4.01 3.82 1iehA10 GLY 56 HA3 0.02 0.19 0.79 -0.51 4.01 4.50 1iehA10 SER 57 H -0.00 -0.08 0.10 -0.55 8.46 7.93 1iehA10 SER 57 HA -0.08 0.04 0.43 -0.75 4.49 4.12 1iehA10 SER 57 HB2 -0.04 -0.07 0.16 -0.04 3.95 3.96 1iehA10 SER 57 HB3 -0.29 0.06 -0.05 -0.04 3.93 3.61 1iehA10 THR 58 H -0.15 0.11 0.27 -0.55 8.28 7.97 1iehA10 THR 58 HA -0.08 0.21 1.06 -0.75 4.39 4.82 1iehA10 THR 58 HB 0.38 -0.04 -0.02 -0.04 4.32 4.60 1iehA10 THR 58 HG23 0.15 0.04 0.06 -0.04 1.22 1.43 1iehA10 TYR 59 H 0.18 0.61 0.31 -0.55 8.29 8.84 1iehA10 TYR 59 HA 0.30 0.13 0.95 -0.75 4.56 5.19 1iehA10 TYR 59 HB2 0.25 -0.02 0.01 -0.04 3.06 3.26 1iehA10 TYR 59 HB3 0.33 0.02 -0.02 -0.04 2.98 3.27 1iehA10 TYR 59 HD2 0.01 0.02 -0.14 -0.04 7.15 7.00 1iehA10 TYR 59 HE2 -0.05 0.00 -0.14 -0.04 6.85 6.63 1iehA10 TYR 60 H 0.48 0.21 0.20 -0.55 8.29 8.62 1iehA10 TYR 60 HA -0.29 0.39 1.05 -0.75 4.56 4.96 1iehA10 TYR 60 HB2 0.00 0.00 0.08 -0.04 3.06 3.11 1iehA10 TYR 60 HB3 -0.11 -0.19 -0.01 -0.04 2.98 2.63 1iehA10 TYR 60 HD2 0.02 -0.13 -0.45 -0.04 7.15 6.56 1iehA10 TYR 60 HE2 0.06 0.15 -0.09 -0.04 6.85 6.93 1iehA10 ALA 61 H -0.56 0.64 0.18 -0.55 8.40 8.12 1iehA10 ALA 61 HA -0.24 0.18 0.46 -0.75 4.34 3.98 1iehA10 ALA 61 HB3 -0.33 0.00 0.11 -0.04 1.41 1.15 1iehA10 ASP 62 H 0.04 0.10 -1.13 -0.55 8.40 6.87 1iehA10 ASP 62 HA 0.04 0.06 0.36 -0.75 4.63 4.34 1iehA10 ASP 62 HB2 0.07 0.04 -0.19 -0.04 2.71 2.59 1iehA10 ASP 62 HB3 0.03 0.15 0.36 -0.04 2.70 3.21 1iehA10 SER 63 H 0.00 0.74 -0.22 -0.55 8.46 8.43 1iehA10 SER 63 HA -0.01 0.15 0.51 -0.75 4.49 4.38 1iehA10 SER 63 HB2 0.01 0.10 0.13 -0.04 3.95 4.15 1iehA10 SER 63 HB3 0.01 -0.00 0.19 -0.04 3.93 4.08 1iehA10 VAL 64 H 0.01 -0.06 -1.04 -0.55 8.24 6.60 1iehA10 VAL 64 HA -0.01 0.16 0.66 -0.75 4.13 4.19 1iehA10 VAL 64 HB 0.32 0.05 -0.04 -0.04 2.12 2.42 1iehA10 VAL 64 HG13 0.23 0.03 -0.12 -0.04 0.97 1.07 1iehA10 VAL 64 HG23 0.00 0.02 -0.16 -0.04 0.95 0.77 1iehA10 LYS 65 H -0.02 0.02 -0.03 -0.55 8.42 7.83 1iehA10 LYS 65 HA -0.92 0.11 0.39 -0.75 4.32 3.15 1iehA10 LYS 65 HB2 -0.11 -0.10 0.17 -0.04 1.87 1.79 1iehA10 LYS 65 HB3 -0.14 0.07 0.08 -0.04 1.79 1.77 1iehA10 LYS 65 HG2 -0.14 0.02 0.03 -0.04 1.46 1.33 1iehA10 LYS 65 HG3 -0.31 0.07 0.02 -0.04 1.46 1.20 1iehA10 LYS 65 HD2 -0.93 0.05 0.06 -0.04 1.69 0.82 1iehA10 LYS 65 HD3 -0.21 -0.13 0.05 -0.04 1.68 1.35 1iehA10 LYS 65 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 1iehA10 LYS 65 HE3 -0.11 0.02 0.03 -0.04 2.99 2.89 1iehA10 GLY 66 H -0.11 -0.02 -0.39 -0.55 8.43 7.36 1iehA10 GLY 66 HA2 -0.13 0.25 0.78 -0.51 4.01 4.41 1iehA10 GLY 66 HA3 -0.10 -0.01 0.20 -0.51 4.01 3.59 1iehA10 ARG 67 H -0.11 -0.03 -0.51 -0.55 8.46 7.26 1iehA10 ARG 67 HA -0.26 0.20 0.70 -0.75 4.34 4.23 1iehA10 ARG 67 HB2 -0.21 -0.03 -0.05 -0.04 1.90 1.57 1iehA10 ARG 67 HB3 -0.31 -0.14 0.22 -0.04 1.80 1.53 1iehA10 ARG 67 HG2 -0.71 -0.04 -0.03 -0.04 1.67 0.85 1iehA10 ARG 67 HG3 -1.08 0.08 -0.16 -0.04 1.67 0.48 1iehA10 ARG 67 HD2 -0.26 -0.18 -0.01 -0.04 3.22 2.72 1iehA10 ARG 67 HD3 -0.27 0.15 0.02 -0.04 3.22 3.09 1iehA10 PHE 68 H 0.00 0.17 0.19 -0.55 8.34 8.15 1iehA10 PHE 68 HA -0.03 0.25 0.97 -0.75 4.62 5.06 1iehA10 PHE 68 HB2 0.05 -0.04 -0.05 -0.04 3.15 3.07 1iehA10 PHE 68 HB3 -0.06 -0.03 -0.08 -0.04 3.06 2.85 1iehA10 PHE 68 HD2 -0.05 -0.03 -0.05 -0.04 7.28 7.12 1iehA10 PHE 68 HE2 -0.01 -0.02 -0.13 -0.04 7.38 7.19 1iehA10 PHE 68 HZ 0.13 -0.05 -0.13 -0.04 7.32 7.23 1iehA10 THR 69 H 0.17 0.32 0.19 -0.55 8.28 8.40 1iehA10 THR 69 HA 0.29 0.21 0.95 -0.75 4.39 5.08 1iehA10 THR 69 HB 0.07 -0.09 0.15 -0.04 4.32 4.41 1iehA10 THR 69 HG23 0.10 0.00 -0.23 -0.04 1.22 1.05 1iehA10 ILE 70 H 0.35 0.21 0.12 -0.55 8.25 8.38 1iehA10 ILE 70 HA 0.20 0.20 0.95 -0.75 4.18 4.78 1iehA10 ILE 70 HB -0.03 -0.04 -0.02 -0.04 1.89 1.75 1iehA10 ILE 70 HG12 0.43 0.11 -0.01 -0.04 1.49 1.98 1iehA10 ILE 70 HG13 0.39 -0.02 -0.11 -0.04 1.21 1.43 1iehA10 ILE 70 HG23 0.11 0.01 -0.17 -0.04 0.93 0.83 1iehA10 ILE 70 HD13 0.18 -0.02 -0.35 -0.04 0.88 0.64 1iehA10 SER 71 H 0.30 0.67 0.39 -0.55 8.46 9.27 1iehA10 SER 71 HA 0.16 0.15 0.69 -0.75 4.49 4.74 1iehA10 SER 71 HB2 0.18 -0.05 -0.13 -0.04 3.95 3.91 1iehA10 SER 71 HB3 0.11 -0.02 0.04 -0.04 3.93 4.01 1iehA10 ARG 72 H 0.15 0.28 0.14 -0.55 8.46 8.48 1iehA10 ARG 72 HA 0.29 0.02 0.61 -0.75 4.34 4.51 1iehA10 ARG 72 HB2 0.28 0.10 0.05 -0.04 1.90 2.29 1iehA10 ARG 72 HB3 0.20 -0.04 -0.11 -0.04 1.80 1.80 1iehA10 ARG 72 HG2 0.21 0.17 -0.11 -0.04 1.67 1.90 1iehA10 ARG 72 HG3 0.43 0.18 0.22 -0.04 1.67 2.46 1iehA10 ARG 72 HD2 0.44 -0.19 0.07 -0.04 3.22 3.50 1iehA10 ARG 72 HD3 0.22 0.02 -0.06 -0.04 3.22 3.36 1iehA10 ASP 73 H 0.17 0.21 0.19 -0.55 8.40 8.43 1iehA10 ASP 73 HA 0.06 0.16 0.71 -0.75 4.63 4.80 1iehA10 ASP 73 HB2 0.09 0.03 0.15 -0.04 2.71 2.93 1iehA10 ASP 73 HB3 0.04 -0.18 0.04 -0.04 2.70 2.57 1iehA10 ASN 74 H 0.04 0.19 0.13 -0.55 8.53 8.35 1iehA10 ASN 74 HA 0.07 0.12 0.60 -0.75 4.76 4.79 1iehA10 ASN 74 HB2 0.03 0.06 0.28 -0.04 2.88 3.20 1iehA10 ASN 74 HB3 0.04 0.01 0.13 -0.04 2.79 2.92 1iehA10 ASN 74 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 1iehA10 ASN 74 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 1iehA10 ALA 75 H 0.05 0.29 -0.76 -0.55 8.40 7.42 1iehA10 ALA 75 HA 0.03 0.19 0.58 -0.75 4.34 4.38 1iehA10 ALA 75 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.31 1iehA10 LYS 76 H 0.02 0.05 0.06 -0.55 8.42 8.00 1iehA10 LYS 76 HA 0.00 0.14 0.60 -0.75 4.32 4.31 1iehA10 LYS 76 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 1iehA10 LYS 76 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 1iehA10 LYS 76 HG2 -0.05 0.02 -0.34 -0.04 1.46 1.04 1iehA10 LYS 76 HG3 -0.00 0.01 0.05 -0.04 1.46 1.47 1iehA10 LYS 76 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.63 1iehA10 LYS 76 HD3 0.04 0.01 -0.09 -0.04 1.68 1.59 1iehA10 LYS 76 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1iehA10 LYS 76 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1iehA10 ASN 77 H -0.03 0.18 0.19 -0.55 8.53 8.32 1iehA10 ASN 77 HA -0.36 0.04 0.60 -0.75 4.76 4.28 1iehA10 ASN 77 HB2 0.07 0.12 0.32 -0.04 2.88 3.35 1iehA10 ASN 77 HB3 0.28 -0.17 0.13 -0.04 2.79 2.99 1iehA10 ASN 77 HD21 0.02 0.02 0.34 -0.04 7.03 7.37 1iehA10 ASN 77 HD22 0.04 -0.01 0.19 -0.04 7.74 7.91 1iehA10 THR 78 H -0.98 0.46 0.31 -0.55 8.28 7.52 1iehA10 THR 78 HA -0.54 0.41 0.76 -0.75 4.39 4.27 1iehA10 THR 78 HB -0.11 -0.04 -0.16 -0.04 4.32 3.97 1iehA10 THR 78 HG23 -0.39 -0.07 -0.13 -0.04 1.22 0.59 1iehA10 LEU 79 H -0.36 0.32 0.28 -0.55 8.37 8.06 1iehA10 LEU 79 HA 0.14 0.18 1.05 -0.75 4.35 4.97 1iehA10 LEU 79 HB2 0.23 -0.04 -0.11 -0.04 1.64 1.68 1iehA10 LEU 79 HB3 -0.40 -0.04 0.07 -0.04 1.64 1.24 1iehA10 LEU 79 HG 0.14 0.09 -0.16 -0.04 1.64 1.67 1iehA10 LEU 79 HD13 0.25 -0.01 0.03 -0.04 0.93 1.16 1iehA10 LEU 79 HD23 -0.68 -0.03 -0.25 -0.04 0.89 -0.11 1iehA10 TYR 80 H 0.48 0.49 0.26 -0.55 8.29 8.96 1iehA10 TYR 80 HA 0.37 0.46 1.19 -0.75 4.56 5.84 1iehA10 TYR 80 HB2 0.12 -0.06 -0.08 -0.04 3.06 2.99 1iehA10 TYR 80 HB3 0.08 0.06 -0.01 -0.04 2.98 3.06 1iehA10 TYR 80 HD2 0.08 0.05 -0.19 -0.04 7.15 7.05 1iehA10 TYR 80 HE2 0.01 0.00 -0.14 -0.04 6.85 6.67 1iehA10 LEU 81 H -0.06 0.52 0.34 -0.55 8.37 8.62 1iehA10 LEU 81 HA -0.03 0.35 1.02 -0.75 4.35 4.94 1iehA10 LEU 81 HB2 -1.16 -0.02 -0.16 -0.04 1.64 0.26 1iehA10 LEU 81 HB3 -1.19 -0.06 0.01 -0.04 1.64 0.35 1iehA10 LEU 81 HG -0.14 0.02 -0.02 -0.04 1.64 1.46 1iehA10 LEU 81 HD13 -0.07 -0.05 -0.34 -0.04 0.93 0.43 1iehA10 LEU 81 HD23 -0.72 -0.02 -0.24 -0.04 0.89 -0.13 1iehA10 GLN 82 H -0.01 0.61 0.29 -0.55 8.47 8.82 1iehA10 GLN 82 HA -0.05 0.18 0.91 -0.75 4.36 4.65 1iehA10 GLN 82 HB2 0.02 -0.00 0.00 -0.04 2.15 2.13 1iehA10 GLN 82 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 1iehA10 GLN 82 HG2 -0.00 0.01 -0.10 -0.04 2.40 2.26 1iehA10 GLN 82 HG3 -0.01 0.02 -0.20 -0.04 2.39 2.16 1iehA10 GLN 82 HE21 -0.02 -0.02 -0.36 -0.04 6.97 6.53 1iehA10 GLN 82 HE22 -0.02 -0.05 -0.32 -0.04 7.69 7.25 1iehA10 MET 83 H -0.07 0.75 0.26 -0.55 8.47 8.86 1iehA10 MET 83 HA 0.40 0.10 0.67 -0.75 4.52 4.94 1iehA10 MET 83 HB2 -0.06 -0.00 0.26 -0.04 2.15 2.31 1iehA10 MET 83 HB3 0.15 -0.04 -0.03 -0.04 2.03 2.08 1iehA10 MET 83 HG2 -0.35 0.01 -0.09 -0.04 2.63 2.16 1iehA10 MET 83 HG3 -0.35 -0.05 -0.16 -0.04 2.56 1.96 1iehA10 MET 83 HE3 -1.56 0.01 -0.11 -0.04 2.10 0.40 1iehA10 ASN 84 H -0.02 0.46 0.28 -0.55 8.53 8.70 1iehA10 ASN 84 HA -0.04 0.21 0.87 -0.75 4.76 5.05 1iehA10 ASN 84 HB2 -0.06 0.15 -0.03 -0.04 2.88 2.89 1iehA10 ASN 84 HB3 -0.04 0.00 0.12 -0.04 2.79 2.83 1iehA10 ASN 84 HD21 -0.02 0.12 -0.04 -0.04 7.03 7.05 1iehA10 ASN 84 HD22 -0.01 -0.07 -0.19 -0.04 7.74 7.43 1iehA10 SER 85 H -0.06 0.24 0.13 -0.55 8.46 8.23 1iehA10 SER 85 HA -0.06 0.04 0.32 -0.75 4.49 4.03 1iehA10 SER 85 HB2 -0.13 0.17 -0.33 -0.04 3.95 3.62 1iehA10 SER 85 HB3 -0.13 -0.07 0.26 -0.04 3.93 3.94 1iehA10 LEU 86 H -0.06 0.02 -0.37 -0.55 8.37 7.42 1iehA10 LEU 86 HA -0.07 0.00 0.30 -0.75 4.35 3.83 1iehA10 LEU 86 HB2 -0.01 -0.07 -0.11 -0.04 1.64 1.41 1iehA10 LEU 86 HB3 0.02 -0.04 -0.19 -0.04 1.64 1.38 1iehA10 LEU 86 HG -0.00 0.10 -0.39 -0.04 1.64 1.31 1iehA10 LEU 86 HD13 -0.02 -0.04 -0.22 -0.04 0.93 0.62 1iehA10 LEU 86 HD23 0.05 0.00 -0.25 -0.04 0.89 0.65 1iehA10 LYS 87 H -0.03 -0.10 0.22 -0.55 8.42 7.96 1iehA10 LYS 87 HA -0.02 0.27 0.96 -0.75 4.32 4.78 1iehA10 LYS 87 HB2 -0.02 0.05 0.06 -0.04 1.87 1.92 1iehA10 LYS 87 HB3 -0.04 0.15 0.00 -0.04 1.79 1.86 1iehA10 LYS 87 HG2 -0.01 -0.50 0.23 -0.04 1.46 1.14 1iehA10 LYS 87 HG3 -0.02 0.08 0.04 -0.04 1.46 1.52 1iehA10 LYS 87 HD2 -0.07 0.31 0.12 -0.04 1.69 2.00 1iehA10 LYS 87 HD3 -0.06 -0.16 0.14 -0.04 1.68 1.56 1iehA10 LYS 87 HE2 -0.05 0.05 0.03 -0.04 2.99 2.97 1iehA10 LYS 87 HE3 -0.08 0.06 0.03 -0.04 2.99 2.95 1iehA10 SER 88 H 0.01 -0.21 0.24 -0.55 8.46 7.95 1iehA10 SER 88 HA 0.02 0.17 0.44 -0.75 4.49 4.36 1iehA10 SER 88 HB2 0.01 0.26 -0.18 -0.04 3.95 4.00 1iehA10 SER 88 HB3 0.01 -0.03 -0.07 -0.04 3.93 3.81 1iehA10 GLU 89 H 0.02 0.06 0.20 -0.55 8.60 8.33 1iehA10 GLU 89 HA 0.04 0.17 0.41 -0.75 4.29 4.17 1iehA10 GLU 89 HB2 0.04 0.06 0.09 -0.04 2.09 2.24 1iehA10 GLU 89 HB3 0.02 -0.04 0.15 -0.04 1.99 2.09 1iehA10 GLU 89 HG2 0.07 -0.09 -0.20 -0.04 2.34 2.08 1iehA10 GLU 89 HG3 0.14 0.05 -0.27 -0.04 2.34 2.22 1iehA10 ASP 90 H 0.09 -0.22 -0.33 -0.55 8.40 7.39 1iehA10 ASP 90 HA 0.49 0.10 0.25 -0.75 4.63 4.72 1iehA10 ASP 90 HB2 0.12 -0.06 -0.11 -0.04 2.71 2.61 1iehA10 ASP 90 HB3 0.26 0.07 -0.16 -0.04 2.70 2.82 1iehA10 THR 91 H 0.09 0.02 -0.31 -0.55 8.28 7.54 1iehA10 THR 91 HA 0.08 0.04 0.49 -0.75 4.39 4.25 1iehA10 THR 91 HB 0.04 0.24 0.24 -0.04 4.32 4.79 1iehA10 THR 91 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1iehA10 ALA 92 H 0.12 0.75 0.59 -0.55 8.40 9.31 1iehA10 ALA 92 HA -0.02 -0.05 0.52 -0.75 4.34 4.04 1iehA10 ALA 92 HB3 -0.14 0.04 -0.09 -0.04 1.41 1.18 1iehA10 VAL 93 H -0.13 0.61 0.40 -0.55 8.24 8.57 1iehA10 VAL 93 HA -0.03 0.34 1.00 -0.75 4.13 4.69 1iehA10 VAL 93 HB -0.20 -0.05 0.11 -0.04 2.12 1.93 1iehA10 VAL 93 HG13 -0.27 0.05 -0.23 -0.04 0.97 0.48 1iehA10 VAL 93 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.84 1iehA10 TYR 94 H 0.03 0.40 0.36 -0.55 8.29 8.54 1iehA10 TYR 94 HA -0.15 0.26 1.23 -0.75 4.56 5.15 1iehA10 TYR 94 HB2 -0.06 -0.12 0.11 -0.04 3.06 2.96 1iehA10 TYR 94 HB3 0.21 0.09 0.05 -0.04 2.98 3.28 1iehA10 TYR 94 HD2 -0.18 0.05 -0.12 -0.04 7.15 6.85 1iehA10 TYR 94 HE2 -0.47 0.08 -0.08 -0.04 6.85 6.35 1iehA10 TYR 95 H 0.17 0.55 0.05 -0.55 8.29 8.51 1iehA10 TYR 95 HA 0.12 0.09 0.85 -0.75 4.56 4.87 1iehA10 TYR 95 HB2 0.04 -0.10 -0.13 -0.04 3.06 2.83 1iehA10 TYR 95 HB3 0.02 0.14 -0.01 -0.04 2.98 3.10 1iehA10 TYR 95 HD2 0.04 0.00 -0.21 -0.04 7.15 6.94 1iehA10 TYR 95 HE2 0.02 0.01 -0.23 -0.04 6.85 6.62 1iehA10 CYS 96 H 0.08 0.25 0.02 -0.55 8.50 8.30 1iehA10 CYS 96 HA -0.26 0.48 1.00 -0.75 4.58 5.05 1iehA10 CYS 96 HB2 -0.38 0.00 -0.01 -0.04 2.97 2.54 1iehA10 CYS 96 HB3 -1.17 0.11 -0.07 -0.04 2.97 1.79 1iehA10 ALA 97 H -0.24 0.50 0.35 -0.55 8.40 8.47 1iehA10 ALA 97 HA -0.69 0.13 0.56 -0.75 4.34 3.58 1iehA10 ALA 97 HB3 -1.11 0.07 0.03 -0.04 1.41 0.36 1iehA10 LYS 98 H -1.44 0.16 0.13 -0.55 8.42 6.72 1iehA10 LYS 98 HA -0.05 0.11 0.52 -0.75 4.32 4.15 1iehA10 LYS 98 HB2 0.20 -0.02 -0.03 -0.04 1.87 1.98 1iehA10 LYS 98 HB3 0.03 0.01 0.04 -0.04 1.79 1.84 1iehA10 LYS 98 HG2 0.14 0.23 -0.21 -0.04 1.46 1.57 1iehA10 LYS 98 HG3 0.26 -0.09 -0.05 -0.04 1.46 1.53 1iehA10 LYS 98 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.65 1iehA10 LYS 98 HD3 0.18 -0.03 -0.11 -0.04 1.68 1.67 1iehA10 LYS 98 HE2 0.14 -0.06 -0.14 -0.04 2.99 2.89 1iehA10 LYS 98 HE3 0.24 0.24 -0.00 -0.04 2.99 3.42 1iehA10 TYR 99 H 0.17 0.41 0.21 -0.55 8.29 8.53 1iehA10 TYR 99 HA -0.16 0.04 0.59 -0.75 4.56 4.27 1iehA10 TYR 99 HB2 -0.02 0.47 0.22 -0.04 3.06 3.69 1iehA10 TYR 99 HB3 -0.06 -0.08 -0.02 -0.04 2.98 2.78 1iehA10 TYR 99 HD2 -0.25 -0.01 -0.20 -0.04 7.15 6.65 1iehA10 TYR 99 HE2 -0.64 0.01 -0.17 -0.04 6.85 6.01 1iehA10 SER 100 H -0.35 0.26 0.04 -0.55 8.46 7.87 1iehA10 SER 100 HA -0.00 0.03 0.47 -0.75 4.49 4.24 1iehA10 SER 100 HB2 0.01 -0.00 -0.49 -0.04 3.95 3.43 1iehA10 SER 100 HB3 -0.01 0.04 -0.10 -0.04 3.93 3.82 1iehA10 GLY 101 H -0.04 0.20 0.11 -0.55 8.43 8.15 1iehA10 GLY 101 HA2 -0.06 0.06 0.36 -0.51 4.01 3.86 1iehA10 GLY 101 HA3 -0.08 0.19 0.55 -0.51 4.01 4.16 1iehA10 GLY 102 H -0.20 -0.03 -0.70 -0.55 8.43 6.95 1iehA10 GLY 102 HA2 -0.18 -0.02 0.20 -0.51 4.01 3.50 1iehA10 GLY 102 HA3 -0.14 0.21 0.66 -0.51 4.01 4.23 1iehA10 ALA 103 H -0.30 0.27 -0.34 -0.55 8.40 7.49 1iehA10 ALA 103 HA -0.34 0.10 0.84 -0.75 4.34 4.19 1iehA10 ALA 103 HB3 -0.15 0.04 -0.07 -0.04 1.41 1.20 1iehA10 LEU 104 H -0.37 0.10 0.04 -0.55 8.37 7.59 1iehA10 LEU 104 HA -0.46 0.08 0.40 -0.75 4.35 3.62 1iehA10 LEU 104 HB2 -0.16 -0.01 0.01 -0.04 1.64 1.44 1iehA10 LEU 104 HB3 -0.10 0.04 -0.19 -0.04 1.64 1.34 1iehA10 LEU 104 HG 0.13 0.05 -0.15 -0.04 1.64 1.63 1iehA10 LEU 104 HD13 -0.14 -0.04 -0.18 -0.04 0.93 0.52 1iehA10 LEU 104 HD23 -0.25 0.00 -0.27 -0.04 0.89 0.34 1iehA10 ASP 105 H -0.42 0.07 0.14 -0.55 8.40 7.63 1iehA10 ASP 105 HA -0.14 0.23 0.76 -0.75 4.63 4.73 1iehA10 ASP 105 HB2 -0.34 -0.02 0.12 -0.04 2.71 2.42 1iehA10 ASP 105 HB3 -0.08 0.04 -0.11 -0.04 2.70 2.51 1iehA10 ALA 106 H -0.60 -0.13 -0.04 -0.55 8.40 7.09 1iehA10 ALA 106 HA -0.30 -0.15 0.11 -0.75 4.34 3.25 1iehA10 ALA 106 HB3 -0.15 0.06 -0.14 -0.04 1.41 1.14 1iehA10 TRP 107 H -0.14 0.20 -0.05 -0.55 7.97 7.44 1iehA10 TRP 107 HA -0.08 0.31 0.91 -0.75 4.62 5.01 1iehA10 TRP 107 HB2 -0.07 0.05 0.35 -0.04 3.23 3.51 1iehA10 TRP 107 HB3 -0.07 -0.02 0.31 -0.04 3.23 3.41 1iehA10 TRP 107 HD1 -0.09 0.30 -0.22 -0.04 7.22 7.16 1iehA10 TRP 107 HE1 -0.10 0.06 -0.10 -0.04 10.20 10.01 1iehA10 TRP 107 HE3 -0.19 -0.05 0.08 -0.04 7.59 7.38 1iehA10 TRP 107 HZ2 -0.14 0.06 0.00 -0.04 7.44 7.33 1iehA10 TRP 107 HZ3 -0.53 -0.03 -0.03 -0.04 7.13 6.50 1iehA10 TRP 107 HH2 -0.27 0.02 0.02 -0.04 7.19 6.92 1iehA10 GLY 108 H 0.31 -0.01 0.27 -0.55 8.43 8.46 1iehA10 GLY 108 HA2 0.13 0.27 0.31 -0.51 4.01 4.22 1iehA10 GLY 108 HA3 0.19 -0.07 0.52 -0.51 4.01 4.13 1iehA10 GLN 109 H 0.12 -0.30 0.36 -0.55 8.47 8.11 1iehA10 GLN 109 HA 0.11 0.23 0.80 -0.75 4.36 4.74 1iehA10 GLN 109 HB2 0.08 -0.07 0.22 -0.04 2.15 2.34 1iehA10 GLN 109 HB3 0.07 0.09 0.10 -0.04 2.02 2.24 1iehA10 GLN 109 HG2 0.05 0.07 0.07 -0.04 2.40 2.54 1iehA10 GLN 109 HG3 0.05 -0.05 0.05 -0.04 2.39 2.39 1iehA10 GLN 109 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 1iehA10 GLN 109 HE22 0.04 0.03 0.05 -0.04 7.69 7.77 1iehA10 GLY 110 H 0.17 -0.18 0.07 -0.55 8.43 7.95 1iehA10 GLY 110 HA2 -0.08 0.05 0.29 -0.51 4.01 3.77 1iehA10 GLY 110 HA3 0.14 0.22 0.73 -0.51 4.01 4.59 1iehA10 THR 111 H -0.01 0.46 0.24 -0.55 8.28 8.42 1iehA10 THR 111 HA 0.05 0.16 0.77 -0.75 4.39 4.62 1iehA10 THR 111 HB 0.13 -0.02 -0.19 -0.04 4.32 4.20 1iehA10 THR 111 HG23 0.14 0.07 0.10 -0.04 1.22 1.50 1iehA10 GLN 112 H 0.03 0.16 0.17 -0.55 8.47 8.29 1iehA10 GLN 112 HA 0.02 0.12 0.59 -0.75 4.36 4.34 1iehA10 GLN 112 HB2 0.02 -0.01 0.17 -0.04 2.15 2.30 1iehA10 GLN 112 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 1iehA10 GLN 112 HG2 0.02 0.02 -0.09 -0.04 2.40 2.31 1iehA10 GLN 112 HG3 0.02 0.01 -0.02 -0.04 2.39 2.36 1iehA10 GLN 112 HE21 0.02 -0.01 -0.11 -0.04 6.97 6.83 1iehA10 GLN 112 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.59 1iehA10 VAL 113 H 0.08 0.51 0.24 -0.55 8.24 8.52 1iehA10 VAL 113 HA 0.00 0.17 0.98 -0.75 4.13 4.52 1iehA10 VAL 113 HB 0.24 0.30 0.23 -0.04 2.12 2.85 1iehA10 VAL 113 HG13 -0.11 -0.03 -0.20 -0.04 0.97 0.59 1iehA10 VAL 113 HG23 -0.17 -0.06 -0.23 -0.04 0.95 0.45 1iehA10 THR 114 H 0.02 0.57 0.22 -0.55 8.28 8.53 1iehA10 THR 114 HA 0.05 0.10 0.94 -0.75 4.39 4.73 1iehA10 THR 114 HB 0.02 -0.03 -0.07 -0.04 4.32 4.20 1iehA10 THR 114 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.12 1iehA10 VAL 115 H 0.04 0.20 0.06 -0.55 8.24 7.98 1iehA10 VAL 115 HA 0.02 0.15 0.87 -0.75 4.13 4.41 1iehA10 VAL 115 HB 0.03 -0.02 -0.27 -0.04 2.12 1.82 1iehA10 VAL 115 HG13 0.04 -0.03 -0.04 -0.04 0.97 0.91 1iehA10 VAL 115 HG23 0.01 0.00 -0.48 -0.04 0.95 0.44 1iehA10 SER 116 H 0.01 0.46 0.14 -0.55 8.46 8.52 1iehA10 SER 116 HA 0.01 0.23 0.94 -0.75 4.49 4.92 1iehA10 SER 116 HB2 0.01 -0.01 -0.06 -0.04 3.95 3.85 1iehA10 SER 116 HB3 0.01 -0.37 0.24 -0.04 3.93 3.76 1iehA10 SER 117 H 0.01 0.02 0.15 -0.55 8.46 8.09 1iehA10 SER 117 HA 0.01 0.13 0.53 -0.75 4.49 4.40 1iehA10 SER 117 HB2 0.01 0.00 0.20 -0.04 3.95 4.11 1iehA10 SER 117 HB3 0.01 0.11 0.10 -0.04 3.93 4.11 1iehA10 GLN 118 H 0.01 0.01 0.08 -0.55 8.47 8.02 1iehA10 GLN 118 HA 0.01 0.27 0.85 -0.75 4.36 4.74 1iehA10 GLN 118 HB2 0.01 -0.04 0.22 -0.04 2.15 2.30 1iehA10 GLN 118 HB3 0.01 0.08 0.02 -0.04 2.02 2.08 1iehA10 GLN 118 HG2 0.01 0.06 -0.01 -0.04 2.40 2.42 1iehA10 GLN 118 HG3 0.01 -0.23 -0.01 -0.04 2.39 2.12 1iehA10 GLN 118 HE21 0.01 -0.04 -0.18 -0.04 6.97 6.73 1iehA10 GLN 118 HE22 0.01 0.07 -0.07 -0.04 7.69 7.67 1iehA10 SER 119 H 0.01 0.26 0.18 -0.55 8.46 8.37 1iehA10 SER 119 HA 0.01 0.17 0.57 -0.75 4.49 4.48 1iehA10 SER 119 HB2 0.01 0.07 -0.16 -0.04 3.95 3.82 1iehA10 SER 119 HB3 0.01 -0.17 0.13 -0.04 3.93 3.86 1iehA10 GLU 120 H 0.01 0.14 0.09 -0.55 8.60 8.30 1iehA10 GLU 120 HA 0.01 0.18 0.65 -0.75 4.29 4.37 1iehA10 GLU 120 HB2 0.01 -0.06 -0.10 -0.04 2.09 1.90 1iehA10 GLU 120 HB3 0.01 0.02 0.25 -0.04 1.99 2.23 1iehA10 GLU 120 HG2 0.01 0.07 0.15 -0.04 2.34 2.53 1iehA10 GLU 120 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.27 1iehA10 GLN 121 H 0.01 0.19 -0.06 -0.55 8.47 8.06 1iehA10 GLN 121 HA 0.01 0.14 0.57 -0.75 4.36 4.32 1iehA10 GLN 121 HB2 0.00 -0.07 -0.23 -0.04 2.15 1.81 1iehA10 GLN 121 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 1iehA10 GLN 121 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.35 1iehA10 GLN 121 HG3 0.00 0.09 0.19 -0.04 2.39 2.63 1iehA10 GLN 121 HE21 0.00 0.05 0.07 -0.04 6.97 7.05 1iehA10 GLN 121 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 1iehA10 LYS 122 H 0.00 0.07 0.14 -0.55 8.42 8.09 1iehA10 LYS 122 HA 0.00 0.15 0.81 -0.75 4.32 4.53 1iehA10 LYS 122 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1iehA10 LYS 122 HB3 -0.00 0.06 -0.05 -0.04 1.79 1.75 1iehA10 LYS 122 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 1iehA10 LYS 122 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 1iehA10 LYS 122 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 1iehA10 LYS 122 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.61 1iehA10 LYS 122 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 1iehA10 LYS 122 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 1iehA10 LEU 123 H 0.05 0.10 0.09 -0.55 8.37 8.06 1iehA10 LEU 123 HA 0.13 -0.09 0.39 -0.75 4.35 4.03 1iehA10 LEU 123 HB2 0.02 -0.07 -0.34 -0.04 1.64 1.21 1iehA10 LEU 123 HB3 0.04 0.11 0.14 -0.04 1.64 1.89 1iehA10 LEU 123 HG 0.04 -0.11 0.00 -0.04 1.64 1.53 1iehA10 LEU 123 HD13 0.05 0.00 -0.08 -0.04 0.93 0.87 1iehA10 LEU 123 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 1iehA10 ILE 124 H 0.06 0.02 0.05 -0.55 8.25 7.83 1iehA10 ILE 124 HA 0.02 0.12 0.39 -0.75 4.18 3.96 1iehA10 ILE 124 HB -0.00 -0.07 -0.03 -0.04 1.89 1.74 1iehA10 ILE 124 HG12 0.06 -0.07 0.07 -0.04 1.49 1.51 1iehA10 ILE 124 HG13 -0.10 -0.02 -0.04 -0.04 1.21 1.01 1iehA10 ILE 124 HG23 0.04 0.02 -0.01 -0.04 0.93 0.94 1iehA10 ILE 124 HD13 -0.04 0.03 0.03 -0.04 0.88 0.86 1iehA10 SER 125 H 0.01 0.08 0.11 -0.55 8.46 8.11 1iehA10 SER 125 HA 0.00 0.22 0.71 -0.75 4.49 4.67 1iehA10 SER 125 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 1iehA10 SER 125 HB3 0.00 0.01 0.04 -0.04 3.93 3.95 1iehA10 GLU 126 H -0.00 -0.01 0.01 -0.55 8.60 8.05 1iehA10 GLU 126 HA -0.00 0.08 0.49 -0.75 4.29 4.10 1iehA10 GLU 126 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 1iehA10 GLU 126 HB3 -0.00 0.01 0.11 -0.04 1.99 2.06 1iehA10 GLU 126 HG2 0.00 -0.14 0.14 -0.04 2.34 2.30 1iehA10 GLU 126 HG3 -0.01 0.07 0.14 -0.04 2.34 2.50 1iehA10 GLU 127 H -0.01 0.40 0.20 -0.55 8.60 8.64 1iehA10 GLU 127 HA -0.02 -0.01 0.36 -0.75 4.29 3.87 1iehA10 GLU 127 HB2 -0.01 -0.02 -0.11 -0.04 2.09 1.90 1iehA10 GLU 127 HB3 -0.02 0.21 0.09 -0.04 1.99 2.23 1iehA10 GLU 127 HG2 -0.02 -0.04 -0.19 -0.04 2.34 2.05 1iehA10 GLU 127 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1iehA10 ASP 128 H -0.03 0.22 0.02 -0.55 8.40 8.07 1iehA10 ASP 128 HA -0.16 0.04 0.76 -0.75 4.63 4.51 1iehA10 ASP 128 HB2 -0.06 -0.09 -0.03 -0.04 2.71 2.49 1iehA10 ASP 128 HB3 -0.10 0.11 -0.19 -0.04 2.70 2.48 1iehA10 LEU 129 H -0.12 -0.09 0.18 -0.55 8.37 7.80 1iehA10 LEU 129 HA -0.00 0.15 0.45 -0.75 4.35 4.19 1iehA10 LEU 129 HB2 -0.02 0.03 0.12 -0.04 1.64 1.73 1iehA10 LEU 129 HB3 0.00 0.15 -0.09 -0.04 1.64 1.67 1iehA10 LEU 129 HG -0.03 -0.09 -0.18 -0.04 1.64 1.31 1iehA10 LEU 129 HD13 0.01 0.01 -0.13 -0.04 0.93 0.79 1iehA10 LEU 129 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 1iehA10 ASN 130 H -0.12 -0.21 0.24 -0.55 8.53 7.90 1iehA10 ASN 130 HA -0.01 0.30 0.90 -0.75 4.76 5.19 1iehA10 ASN 130 HB2 -0.03 -0.08 0.11 -0.04 2.88 2.84 1iehA10 ASN 130 HB3 0.12 0.06 -0.01 -0.04 2.79 2.93 1iehA10 ASN 130 HD21 0.04 0.03 0.10 -0.04 7.03 7.15 1iehA10 ASN 130 HD22 0.02 0.00 0.03 -0.04 7.74 7.76 1iehA10 HIS 131 H -0.04 -0.15 0.11 -0.55 8.41 7.79 1iehA10 HIS 131 HA -0.03 0.18 0.60 -0.75 4.63 4.63 1iehA10 HIS 131 HB2 -0.07 -0.03 0.05 -0.04 3.26 3.16 1iehA10 HIS 131 HB3 -0.11 0.05 0.09 -0.04 3.20 3.19 1iehA10 HIS 131 HD2 -0.03 -0.10 0.10 -0.04 6.97 6.88 1iehA10 HIS 131 HE1 -0.01 0.05 -0.00 -0.04 7.75 7.75 1iehA10 HIS 132 H 0.13 -0.14 -0.41 -0.55 8.41 7.44 1iehA10 HIS 132 HA 0.04 0.21 0.69 -0.75 4.63 4.81 1iehA10 HIS 132 HB2 0.01 -0.09 -0.09 -0.04 3.26 3.05 1iehA10 HIS 132 HB3 0.03 0.08 0.02 -0.04 3.20 3.29 1iehA10 HIS 132 HD2 -0.01 0.01 0.04 -0.04 6.97 6.97 1iehA10 HIS 132 HE1 0.01 0.02 -0.05 -0.04 7.75 7.68 1iehA10 HIS 133 H 0.29 0.19 0.07 -0.55 8.41 8.42 1iehA10 HIS 133 HA 0.00 0.18 0.90 -0.75 4.63 4.96 1iehA10 HIS 133 HB2 0.07 -0.00 0.02 -0.04 3.26 3.31 1iehA10 HIS 133 HB3 0.05 -0.00 -0.14 -0.04 3.20 3.07 1iehA10 HIS 133 HD2 0.02 0.01 -0.04 -0.04 6.97 6.91 1iehA10 HIS 133 HE1 0.01 0.02 -0.07 -0.04 7.75 7.67 1iehA10 HIS 134 H -0.01 0.14 0.09 -0.55 8.41 8.09 1iehA10 HIS 134 HA 0.06 0.10 0.42 -0.75 4.63 4.46 1iehA10 HIS 134 HB2 0.01 -0.05 0.19 -0.04 3.26 3.37 1iehA10 HIS 134 HB3 0.05 0.02 0.01 -0.04 3.20 3.24 1iehA10 HIS 134 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 1iehA10 HIS 134 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1iehA10 HIS 135 H 0.18 0.03 -0.04 -0.55 8.41 8.04 1iehA10 HIS 135 HA 0.07 0.18 0.22 -0.75 4.63 4.35 1iehA10 HIS 135 HB2 0.04 0.18 -0.25 -0.04 3.26 3.20 1iehA10 HIS 135 HB3 0.03 -0.03 -0.05 -0.04 3.20 3.10 1iehA10 HIS 135 HD2 0.01 -0.02 0.00 -0.04 6.97 6.92 1iehA10 HIS 135 HE1 0.01 -0.00 0.02 -0.04 7.75 7.73