============================================================================= 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 -7.965 -5.493 -0.949 -99.200 -91.000 PHE 29 1.000 -3.898 -5.095 -5.170 -99.200 -91.000 TYR 32 0.840 -11.752 -3.340 -0.690 -99.200 -91.000 HIS 33 0.900 -8.956 4.540 -2.933 -99.200 -91.000 TRP 36 1.040 3.454 -1.551 -1.343 -99.200 -91.000 TRP6 36 1.020 4.883 -3.341 -0.779 -99.200 -91.000 TRP 47 1.040 0.528 5.735 2.737 -99.200 -91.000 TRP6 47 1.020 0.336 8.078 2.558 -99.200 -91.000 TYR 59 0.840 -4.111 10.455 -3.333 -99.200 -91.000 TYR 60 0.840 4.312 7.764 -3.709 -99.200 -91.000 PHE 68 1.000 10.904 3.612 -0.799 -99.200 -91.000 TYR 80 0.840 3.679 -7.112 -8.223 -99.200 -91.000 TYR 94 0.840 10.359 -0.500 2.688 -99.200 -91.000 TYR 95 0.840 5.732 -3.858 8.539 -99.200 -91.000 TYR 99 0.840 -4.497 5.344 3.224 -99.200 -91.000 TRP 107 1.040 -4.089 -5.133 8.049 -99.200 -91.000 TRP6 107 1.020 -5.470 -4.582 6.220 -99.200 -91.000 HIS 131 0.900 43.179 -12.861 18.651 -99.200 -91.000 HIS 132 0.900 41.557 -13.357 10.447 -99.200 -91.000 HIS 133 0.900 46.525 -15.072 15.686 -99.200 -91.000 HIS 134 0.900 41.981 -21.596 18.062 -99.200 -91.000 HIS 135 0.900 42.520 -17.111 23.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iehA6 ASP 1 HA -0.13 -0.01 0.16 -0.75 4.63 3.90 1iehA6 ASP 1 HB2 -0.11 -0.03 0.02 -0.04 2.71 2.56 1iehA6 ASP 1 HB3 -0.08 -0.01 -0.08 -0.04 2.70 2.50 1iehA6 VAL 2 H -0.48 0.28 0.08 -0.55 8.24 7.56 1iehA6 VAL 2 HA -0.13 0.25 1.01 -0.75 4.13 4.50 1iehA6 VAL 2 HB 0.10 -0.10 -0.16 -0.04 2.12 1.92 1iehA6 VAL 2 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.80 1iehA6 VAL 2 HG23 -0.39 -0.00 0.00 -0.04 0.95 0.52 1iehA6 GLN 3 H -0.08 0.40 0.19 -0.55 8.47 8.44 1iehA6 GLN 3 HA 0.03 0.10 0.95 -0.75 4.36 4.69 1iehA6 GLN 3 HB2 -0.11 0.01 -0.10 -0.04 2.15 1.91 1iehA6 GLN 3 HB3 -0.03 0.01 0.11 -0.04 2.02 2.06 1iehA6 GLN 3 HG2 0.10 0.07 0.13 -0.04 2.40 2.66 1iehA6 GLN 3 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1iehA6 GLN 3 HE21 0.07 0.35 0.12 -0.04 6.97 7.47 1iehA6 GLN 3 HE22 0.03 -0.13 -0.00 -0.04 7.69 7.55 1iehA6 LEU 4 H 0.31 0.12 -0.02 -0.55 8.37 8.23 1iehA6 LEU 4 HA 0.03 0.23 0.95 -0.75 4.35 4.81 1iehA6 LEU 4 HB2 0.03 -0.05 -0.15 -0.04 1.64 1.44 1iehA6 LEU 4 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 1iehA6 LEU 4 HG 0.51 0.03 -0.07 -0.04 1.64 2.06 1iehA6 LEU 4 HD13 0.07 0.02 -0.40 -0.04 0.93 0.58 1iehA6 LEU 4 HD23 0.41 0.04 -0.41 -0.04 0.89 0.88 1iehA6 GLN 5 H -0.02 0.22 -0.17 -0.55 8.47 7.96 1iehA6 GLN 5 HA 0.02 -0.32 0.95 -0.75 4.36 4.25 1iehA6 GLN 5 HB2 0.01 0.12 -0.14 -0.04 2.15 2.10 1iehA6 GLN 5 HB3 -0.01 0.07 0.20 -0.04 2.02 2.24 1iehA6 GLN 5 HG2 0.00 -0.02 -0.17 -0.04 2.40 2.18 1iehA6 GLN 5 HG3 0.02 -0.05 0.12 -0.04 2.39 2.44 1iehA6 GLN 5 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1iehA6 GLN 5 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1iehA6 ALA 6 H -0.03 0.02 0.21 -0.55 8.40 8.06 1iehA6 ALA 6 HA -0.05 0.11 1.04 -0.75 4.34 4.69 1iehA6 ALA 6 HB3 -0.16 0.03 0.03 -0.04 1.41 1.27 1iehA6 SER 7 H 0.06 0.57 0.42 -0.55 8.46 8.96 1iehA6 SER 7 HA 0.03 0.07 0.86 -0.75 4.49 4.70 1iehA6 SER 7 HB2 0.01 0.04 -0.17 -0.04 3.95 3.80 1iehA6 SER 7 HB3 0.02 0.00 0.02 -0.04 3.93 3.92 1iehA6 GLY 8 H 0.02 0.12 0.25 -0.55 8.43 8.27 1iehA6 GLY 8 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 1iehA6 GLY 8 HA3 0.01 0.07 0.99 -0.51 4.01 4.57 1iehA6 GLY 9 H 0.01 -0.10 0.12 -0.55 8.43 7.92 1iehA6 GLY 9 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.77 1iehA6 GLY 9 HA3 -0.01 0.04 0.11 -0.51 4.01 3.64 1iehA6 GLY 10 H -0.03 0.06 0.22 -0.55 8.43 8.13 1iehA6 GLY 10 HA2 -0.00 0.22 0.90 -0.51 4.01 4.62 1iehA6 GLY 10 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 1iehA6 LEU 11 H 0.00 0.18 0.16 -0.55 8.37 8.16 1iehA6 LEU 11 HA 0.01 0.21 0.97 -0.75 4.35 4.78 1iehA6 LEU 11 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 1iehA6 LEU 11 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 1iehA6 LEU 11 HG 0.01 -0.00 -0.05 -0.04 1.64 1.55 1iehA6 LEU 11 HD13 0.01 0.03 -0.16 -0.04 0.93 0.77 1iehA6 LEU 11 HD23 0.02 0.02 -0.13 -0.04 0.89 0.75 1iehA6 VAL 12 H 0.01 0.55 0.25 -0.55 8.24 8.49 1iehA6 VAL 12 HA -0.00 0.21 0.98 -0.75 4.13 4.56 1iehA6 VAL 12 HB -0.01 -0.16 0.21 -0.04 2.12 2.11 1iehA6 VAL 12 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.65 1iehA6 VAL 12 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.77 1iehA6 GLN 13 H -0.01 0.05 0.21 -0.55 8.47 8.17 1iehA6 GLN 13 HA -0.00 0.46 0.81 -0.75 4.36 4.88 1iehA6 GLN 13 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.08 1iehA6 GLN 13 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1iehA6 GLN 13 HG2 -0.00 -0.20 0.10 -0.04 2.40 2.25 1iehA6 GLN 13 HG3 -0.00 0.37 0.02 -0.04 2.39 2.73 1iehA6 GLN 13 HE21 -0.01 0.04 0.01 -0.04 6.97 6.98 1iehA6 GLN 13 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 1iehA6 PRO 14 HA -0.01 0.18 0.18 -0.51 4.44 4.28 1iehA6 PRO 14 HB2 -0.01 0.04 0.11 -0.04 2.28 2.37 1iehA6 PRO 14 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.01 1iehA6 PRO 14 HG2 -0.00 0.04 -0.03 -0.04 2.03 1.99 1iehA6 PRO 14 HG3 0.00 0.06 -0.17 -0.04 2.03 1.88 1iehA6 PRO 14 HD2 -0.01 0.09 0.02 -0.04 3.68 3.74 1iehA6 PRO 14 HD3 -0.00 0.18 -0.15 -0.04 3.65 3.64 1iehA6 GLY 15 H -0.02 0.15 -1.09 -0.55 8.43 6.92 1iehA6 GLY 15 HA2 -0.03 0.11 0.39 -0.51 4.01 3.96 1iehA6 GLY 15 HA3 -0.02 0.02 0.32 -0.51 4.01 3.82 1iehA6 GLY 16 H -0.03 0.24 0.08 -0.55 8.43 8.18 1iehA6 GLY 16 HA2 -0.02 0.25 0.93 -0.51 4.01 4.66 1iehA6 GLY 16 HA3 -0.02 -0.09 0.47 -0.51 4.01 3.85 1iehA6 SER 17 H -0.02 0.21 0.24 -0.55 8.46 8.33 1iehA6 SER 17 HA -0.04 0.24 0.72 -0.75 4.49 4.65 1iehA6 SER 17 HB2 -0.03 0.05 -0.25 -0.04 3.95 3.68 1iehA6 SER 17 HB3 -0.03 -0.03 -0.04 -0.04 3.93 3.80 1iehA6 LEU 18 H -0.04 0.55 0.28 -0.55 8.37 8.61 1iehA6 LEU 18 HA -0.03 0.16 0.81 -0.75 4.35 4.53 1iehA6 LEU 18 HB2 -0.03 -0.01 -0.22 -0.04 1.64 1.34 1iehA6 LEU 18 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.51 1iehA6 LEU 18 HG -0.08 0.02 -0.10 -0.04 1.64 1.45 1iehA6 LEU 18 HD13 -0.03 0.04 0.10 -0.04 0.93 0.99 1iehA6 LEU 18 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 1iehA6 ARG 19 H -0.04 0.24 0.12 -0.55 8.46 8.22 1iehA6 ARG 19 HA -0.08 0.25 1.10 -0.75 4.34 4.86 1iehA6 ARG 19 HB2 -0.01 -0.02 -0.09 -0.04 1.90 1.74 1iehA6 ARG 19 HB3 0.00 -0.00 0.15 -0.04 1.80 1.91 1iehA6 ARG 19 HG2 0.08 -0.00 -0.23 -0.04 1.67 1.47 1iehA6 ARG 19 HG3 0.03 0.06 -0.05 -0.04 1.67 1.66 1iehA6 ARG 19 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 1iehA6 ARG 19 HD3 0.09 -0.01 -0.09 -0.04 3.22 3.17 1iehA6 VAL 20 H -0.23 0.46 0.23 -0.55 8.24 8.15 1iehA6 VAL 20 HA -0.07 0.18 0.82 -0.75 4.13 4.31 1iehA6 VAL 20 HB -0.06 0.01 -0.14 -0.04 2.12 1.89 1iehA6 VAL 20 HG13 -0.24 0.03 -0.30 -0.04 0.97 0.42 1iehA6 VAL 20 HG23 -0.90 -0.02 -0.08 -0.04 0.95 -0.09 1iehA6 SER 21 H 0.06 0.37 0.26 -0.55 8.46 8.61 1iehA6 SER 21 HA -0.05 0.35 1.10 -0.75 4.49 5.13 1iehA6 SER 21 HB2 -0.60 -0.02 0.12 -0.04 3.95 3.41 1iehA6 SER 21 HB3 -0.13 -0.03 -0.06 -0.04 3.93 3.68 1iehA6 CYS 22 H -0.06 0.49 0.25 -0.55 8.50 8.63 1iehA6 CYS 22 HA -0.01 0.22 1.03 -0.75 4.58 5.06 1iehA6 CYS 22 HB2 -0.46 0.04 -0.13 -0.04 2.97 2.38 1iehA6 CYS 22 HB3 -0.10 -0.06 0.07 -0.04 2.97 2.84 1iehA6 ALA 23 H -0.03 0.39 0.29 -0.55 8.40 8.51 1iehA6 ALA 23 HA -0.07 0.20 0.95 -0.75 4.34 4.67 1iehA6 ALA 23 HB3 -0.03 0.01 0.21 -0.04 1.41 1.55 1iehA6 ALA 24 H -0.14 0.32 0.21 -0.55 8.40 8.24 1iehA6 ALA 24 HA -0.05 -0.02 0.68 -0.75 4.34 4.20 1iehA6 ALA 24 HB3 -0.18 -0.02 -0.03 -0.04 1.41 1.13 1iehA6 SER 25 H -0.10 0.15 0.01 -0.55 8.46 7.98 1iehA6 SER 25 HA -0.16 0.04 0.61 -0.75 4.49 4.22 1iehA6 SER 25 HB2 -0.06 0.06 -0.03 -0.04 3.95 3.88 1iehA6 SER 25 HB3 -0.06 -0.01 0.10 -0.04 3.93 3.91 1iehA6 GLY 26 H -0.18 0.20 0.10 -0.55 8.43 8.00 1iehA6 GLY 26 HA2 -0.04 0.10 0.40 -0.51 4.01 3.96 1iehA6 GLY 26 HA3 -0.02 0.08 0.54 -0.51 4.01 4.10 1iehA6 PHE 27 H -0.38 0.11 0.09 -0.55 8.34 7.60 1iehA6 PHE 27 HA -0.11 0.24 0.73 -0.75 4.62 4.73 1iehA6 PHE 27 HB2 -0.60 -0.11 0.04 -0.04 3.15 2.44 1iehA6 PHE 27 HB3 -0.48 0.11 -0.24 -0.04 3.06 2.40 1iehA6 PHE 27 HD2 -0.14 -0.12 -0.37 -0.04 7.28 6.62 1iehA6 PHE 27 HE2 0.34 -0.03 -0.25 -0.04 7.38 7.40 1iehA6 PHE 27 HZ 0.28 -0.04 -0.21 -0.04 7.32 7.31 1iehA6 THR 28 H 0.32 0.11 0.01 -0.55 8.28 8.18 1iehA6 THR 28 HA -0.09 0.22 0.56 -0.75 4.39 4.32 1iehA6 THR 28 HB 0.28 -0.26 0.21 -0.04 4.32 4.52 1iehA6 THR 28 HG23 0.10 0.03 0.01 -0.04 1.22 1.32 1iehA6 PHE 29 H 0.40 -0.04 0.07 -0.55 8.34 8.22 1iehA6 PHE 29 HA 0.46 0.12 0.37 -0.75 4.62 4.82 1iehA6 PHE 29 HB2 0.09 -0.08 -0.36 -0.04 3.15 2.77 1iehA6 PHE 29 HB3 0.13 0.04 -0.10 -0.04 3.06 3.08 1iehA6 PHE 29 HD2 0.22 -0.00 0.01 -0.04 7.28 7.47 1iehA6 PHE 29 HE2 0.10 0.15 -0.17 -0.04 7.38 7.42 1iehA6 PHE 29 HZ 0.05 -0.07 -0.22 -0.04 7.32 7.04 1iehA6 SER 30 H 0.29 0.11 0.14 -0.55 8.46 8.46 1iehA6 SER 30 HA 0.08 0.18 0.42 -0.75 4.49 4.42 1iehA6 SER 30 HB2 0.12 -0.00 0.15 -0.04 3.95 4.17 1iehA6 SER 30 HB3 0.12 -0.03 0.09 -0.04 3.93 4.07 1iehA6 SER 31 H 0.29 -0.30 -0.61 -0.55 8.46 7.31 1iehA6 SER 31 HA 0.07 0.24 0.76 -0.75 4.49 4.81 1iehA6 SER 31 HB2 0.28 -0.21 0.05 -0.04 3.95 4.02 1iehA6 SER 31 HB3 0.22 0.06 -0.05 -0.04 3.93 4.11 1iehA6 TYR 32 H 0.36 0.14 -0.18 -0.55 8.29 8.06 1iehA6 TYR 32 HA 0.01 0.25 0.87 -0.75 4.56 4.93 1iehA6 TYR 32 HB2 -0.07 -0.08 -0.10 -0.04 3.06 2.77 1iehA6 TYR 32 HB3 -0.32 -0.03 -0.07 -0.04 2.98 2.51 1iehA6 TYR 32 HD2 -0.13 -0.13 -0.20 -0.04 7.15 6.65 1iehA6 TYR 32 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.72 1iehA6 HIS 33 H 0.21 0.15 0.09 -0.55 8.41 8.31 1iehA6 HIS 33 HA 0.04 0.32 1.02 -0.75 4.63 5.25 1iehA6 HIS 33 HB2 0.01 -0.01 0.22 -0.04 3.26 3.44 1iehA6 HIS 33 HB3 -0.09 0.01 0.11 -0.04 3.20 3.19 1iehA6 HIS 33 HD2 -0.00 0.03 -0.04 -0.04 6.97 6.91 1iehA6 HIS 33 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 1iehA6 MET 34 H 0.03 0.26 0.07 -0.55 8.47 8.29 1iehA6 MET 34 HA 0.13 0.10 0.74 -0.75 4.52 4.74 1iehA6 MET 34 HB2 -0.10 0.04 0.03 -0.04 2.15 2.08 1iehA6 MET 34 HB3 0.00 0.01 -0.03 -0.04 2.03 1.97 1iehA6 MET 34 HG2 0.47 -0.06 -0.20 -0.04 2.63 2.79 1iehA6 MET 34 HG3 0.56 0.03 -0.12 -0.04 2.56 2.99 1iehA6 MET 34 HE3 0.32 -0.00 -0.14 -0.04 2.10 2.24 1iehA6 ALA 35 H 0.03 0.37 0.32 -0.55 8.40 8.58 1iehA6 ALA 35 HA 0.27 0.09 0.73 -0.75 4.34 4.68 1iehA6 ALA 35 HB3 0.41 0.00 -0.12 -0.04 1.41 1.66 1iehA6 TRP 36 H 0.43 0.68 0.35 -0.55 7.97 8.88 1iehA6 TRP 36 HA 0.07 0.23 1.09 -0.75 4.62 5.26 1iehA6 TRP 36 HB2 -0.04 -0.07 0.10 -0.04 3.23 3.19 1iehA6 TRP 36 HB3 -0.00 0.09 0.04 -0.04 3.23 3.32 1iehA6 TRP 36 HD1 0.01 -0.04 -0.22 -0.04 7.22 6.93 1iehA6 TRP 36 HE1 0.02 -0.07 -0.24 -0.04 10.20 9.87 1iehA6 TRP 36 HE3 0.05 0.08 -0.04 -0.04 7.59 7.64 1iehA6 TRP 36 HZ2 -0.08 0.11 -0.52 -0.04 7.44 6.92 1iehA6 TRP 36 HZ3 -0.05 0.00 -0.24 -0.04 7.13 6.81 1iehA6 TRP 36 HH2 -0.08 0.19 -0.51 -0.04 7.19 6.75 1iehA6 VAL 37 H 0.21 0.79 0.42 -0.55 8.24 9.11 1iehA6 VAL 37 HA 0.12 0.13 1.04 -0.75 4.13 4.66 1iehA6 VAL 37 HB 0.22 -0.04 -0.13 -0.04 2.12 2.13 1iehA6 VAL 37 HG13 0.05 -0.04 -0.32 -0.04 0.97 0.62 1iehA6 VAL 37 HG23 0.01 0.05 -0.45 -0.04 0.95 0.52 1iehA6 ARG 38 H 0.01 0.45 0.31 -0.55 8.46 8.67 1iehA6 ARG 38 HA -0.36 0.42 0.86 -0.75 4.34 4.50 1iehA6 ARG 38 HB2 -0.83 0.03 -0.17 -0.04 1.90 0.88 1iehA6 ARG 38 HB3 -0.27 -0.05 -0.07 -0.04 1.80 1.37 1iehA6 ARG 38 HG2 -0.38 -0.02 -0.36 -0.04 1.67 0.86 1iehA6 ARG 38 HG3 -1.51 0.07 -0.21 -0.04 1.67 -0.02 1iehA6 ARG 38 HD2 -0.08 0.18 -0.28 -0.04 3.22 3.00 1iehA6 ARG 38 HD3 -0.11 -0.05 -0.21 -0.04 3.22 2.80 1iehA6 GLN 39 H -0.14 0.77 0.26 -0.55 8.47 8.82 1iehA6 GLN 39 HA -0.01 0.03 0.94 -0.75 4.36 4.56 1iehA6 GLN 39 HB2 0.06 -0.09 -0.04 -0.04 2.15 2.05 1iehA6 GLN 39 HB3 0.19 0.01 0.10 -0.04 2.02 2.28 1iehA6 GLN 39 HG2 0.04 0.11 -0.34 -0.04 2.40 2.17 1iehA6 GLN 39 HG3 0.02 0.01 -0.08 -0.04 2.39 2.30 1iehA6 GLN 39 HE21 0.00 0.22 0.13 -0.04 6.97 7.28 1iehA6 GLN 39 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1iehA6 ALA 40 H -0.02 0.06 0.02 -0.55 8.40 7.92 1iehA6 ALA 40 HA -0.01 0.28 0.59 -0.75 4.34 4.45 1iehA6 ALA 40 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1iehA6 PRO 41 HA 0.02 0.06 0.37 -0.51 4.44 4.38 1iehA6 PRO 41 HB2 0.02 0.01 -0.00 -0.04 2.28 2.26 1iehA6 PRO 41 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 1iehA6 PRO 41 HG2 0.02 -0.01 0.08 -0.04 2.03 2.07 1iehA6 PRO 41 HG3 0.02 0.07 0.13 -0.04 2.03 2.21 1iehA6 PRO 41 HD2 0.02 0.10 0.30 -0.04 3.68 4.06 1iehA6 PRO 41 HD3 0.02 0.26 0.29 -0.04 3.65 4.18 1iehA6 GLY 42 H 0.01 -0.02 -0.91 -0.55 8.43 6.96 1iehA6 GLY 42 HA2 0.01 0.20 0.81 -0.51 4.01 4.52 1iehA6 GLY 42 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 1iehA6 LYS 43 H 0.01 0.43 0.04 -0.55 8.42 8.34 1iehA6 LYS 43 HA 0.01 0.10 0.46 -0.75 4.32 4.13 1iehA6 LYS 43 HB2 0.00 -0.08 -0.35 -0.04 1.87 1.40 1iehA6 LYS 43 HB3 0.00 -0.11 -0.04 -0.04 1.79 1.60 1iehA6 LYS 43 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 1iehA6 LYS 43 HG3 0.01 0.11 0.21 -0.04 1.46 1.75 1iehA6 LYS 43 HD2 0.01 0.09 0.00 -0.04 1.69 1.76 1iehA6 LYS 43 HD3 0.01 -0.11 -0.06 -0.04 1.68 1.47 1iehA6 LYS 43 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 1iehA6 LYS 43 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1iehA6 GLY 44 H 0.00 0.19 0.07 -0.55 8.43 8.14 1iehA6 GLY 44 HA2 -0.01 0.21 0.87 -0.51 4.01 4.57 1iehA6 GLY 44 HA3 -0.01 0.02 0.40 -0.51 4.01 3.92 1iehA6 LEU 45 H -0.01 0.09 -0.37 -0.55 8.37 7.53 1iehA6 LEU 45 HA -0.00 0.04 0.19 -0.75 4.35 3.83 1iehA6 LEU 45 HB2 -0.11 0.00 -0.43 -0.04 1.64 1.06 1iehA6 LEU 45 HB3 -0.08 0.10 -0.01 -0.04 1.64 1.61 1iehA6 LEU 45 HG -0.11 -0.09 -0.21 -0.04 1.64 1.19 1iehA6 LEU 45 HD13 0.17 0.03 -0.38 -0.04 0.93 0.71 1iehA6 LEU 45 HD23 -0.71 0.02 -0.18 -0.04 0.89 -0.02 1iehA6 GLU 46 H 0.01 0.18 0.16 -0.55 8.60 8.40 1iehA6 GLU 46 HA 0.07 0.12 0.66 -0.75 4.29 4.39 1iehA6 GLU 46 HB2 0.04 0.06 0.02 -0.04 2.09 2.17 1iehA6 GLU 46 HB3 0.00 0.04 -0.12 -0.04 1.99 1.87 1iehA6 GLU 46 HG2 -0.04 -0.06 -0.27 -0.04 2.34 1.93 1iehA6 GLU 46 HG3 -0.00 0.10 -0.75 -0.04 2.34 1.65 1iehA6 TRP 47 H 0.29 0.18 0.09 -0.55 7.97 7.98 1iehA6 TRP 47 HA 0.03 0.07 0.60 -0.75 4.62 4.58 1iehA6 TRP 47 HB2 0.04 -0.06 -0.02 -0.04 3.23 3.15 1iehA6 TRP 47 HB3 0.05 -0.02 0.13 -0.04 3.23 3.35 1iehA6 TRP 47 HD1 0.13 0.02 -0.15 -0.04 7.22 7.18 1iehA6 TRP 47 HE1 -0.03 0.03 -1.36 -0.04 10.20 8.80 1iehA6 TRP 47 HE3 0.10 -0.02 -0.03 -0.04 7.59 7.60 1iehA6 TRP 47 HZ2 0.03 0.21 -0.45 -0.04 7.44 7.19 1iehA6 TRP 47 HZ3 0.10 0.03 -0.16 -0.04 7.13 7.06 1iehA6 TRP 47 HH2 0.12 0.05 -0.34 -0.04 7.19 6.98 1iehA6 VAL 48 H -0.09 0.37 0.41 -0.55 8.24 8.38 1iehA6 VAL 48 HA -0.36 0.03 0.51 -0.75 4.13 3.56 1iehA6 VAL 48 HB -0.12 -0.03 -0.17 -0.04 2.12 1.76 1iehA6 VAL 48 HG13 -0.13 0.01 -0.16 -0.04 0.97 0.65 1iehA6 VAL 48 HG23 -0.00 0.07 -0.27 -0.04 0.95 0.71 1iehA6 SER 49 H -0.21 0.24 0.17 -0.55 8.46 8.12 1iehA6 SER 49 HA -0.91 0.25 1.02 -0.75 4.49 4.10 1iehA6 SER 49 HB2 -0.14 -0.08 -0.10 -0.04 3.95 3.59 1iehA6 SER 49 HB3 -1.14 0.09 0.00 -0.04 3.93 2.84 1iehA6 THR 50 H -0.15 0.50 0.33 -0.55 8.28 8.41 1iehA6 THR 50 HA 0.27 0.15 0.98 -0.75 4.39 5.04 1iehA6 THR 50 HB 0.61 0.07 0.02 -0.04 4.32 4.98 1iehA6 THR 50 HG23 0.00 -0.00 -0.24 -0.04 1.22 0.94 1iehA6 ILE 51 H 0.08 0.52 0.22 -0.55 8.25 8.52 1iehA6 ILE 51 HA 0.04 0.23 1.08 -0.75 4.18 4.78 1iehA6 ILE 51 HB 0.04 -0.04 -0.20 -0.04 1.89 1.65 1iehA6 ILE 51 HG12 -0.03 -0.09 -0.24 -0.04 1.49 1.09 1iehA6 ILE 51 HG13 -0.00 0.09 0.01 -0.04 1.21 1.27 1iehA6 ILE 51 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.77 1iehA6 ILE 51 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 1iehA6 ASN 52 H 0.00 0.56 0.19 -0.55 8.53 8.73 1iehA6 ASN 52 HA -0.09 0.20 0.92 -0.75 4.76 5.04 1iehA6 ASN 52 HB2 0.36 -0.03 -0.12 -0.04 2.88 3.04 1iehA6 ASN 52 HB3 0.02 0.13 0.03 -0.04 2.79 2.94 1iehA6 ASN 52 HD21 0.56 -0.01 -0.02 -0.04 7.03 7.53 1iehA6 ASN 52 HD22 0.25 -0.00 0.01 -0.04 7.74 7.95 1iehA6 PRO 53 HA -0.03 0.05 0.48 -0.51 4.44 4.43 1iehA6 PRO 53 HB2 -0.02 0.07 0.10 -0.04 2.28 2.39 1iehA6 PRO 53 HB3 -0.05 -0.07 0.15 -0.04 2.02 2.01 1iehA6 PRO 53 HG2 -0.11 -0.03 0.04 -0.04 2.03 1.89 1iehA6 PRO 53 HG3 -0.24 0.15 -0.11 -0.04 2.03 1.79 1iehA6 PRO 53 HD2 -0.48 0.03 0.20 -0.04 3.68 3.39 1iehA6 PRO 53 HD3 -0.60 0.27 0.19 -0.04 3.65 3.47 1iehA6 GLY 54 H 0.01 0.14 0.13 -0.55 8.43 8.17 1iehA6 GLY 54 HA2 0.02 0.03 0.39 -0.51 4.01 3.93 1iehA6 GLY 54 HA3 0.02 0.12 0.70 -0.51 4.01 4.34 1iehA6 ASP 55 H 0.03 0.29 0.13 -0.55 8.40 8.29 1iehA6 ASP 55 HA 0.01 0.08 0.41 -0.75 4.63 4.38 1iehA6 ASP 55 HB2 0.04 0.04 0.15 -0.04 2.71 2.90 1iehA6 ASP 55 HB3 0.02 -0.06 -0.03 -0.04 2.70 2.58 1iehA6 GLY 56 H 0.01 0.13 -0.33 -0.55 8.43 7.69 1iehA6 GLY 56 HA2 -0.00 0.10 0.28 -0.51 4.01 3.87 1iehA6 GLY 56 HA3 -0.00 0.18 0.81 -0.51 4.01 4.48 1iehA6 SER 57 H -0.01 -0.10 -0.08 -0.55 8.46 7.72 1iehA6 SER 57 HA -0.09 0.08 0.36 -0.75 4.49 4.08 1iehA6 SER 57 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 1iehA6 SER 57 HB3 -0.32 0.03 -0.08 -0.04 3.93 3.52 1iehA6 THR 58 H -0.28 0.18 0.23 -0.55 8.28 7.86 1iehA6 THR 58 HA -0.18 0.15 0.89 -0.75 4.39 4.49 1iehA6 THR 58 HB 0.31 -0.04 0.00 -0.04 4.32 4.55 1iehA6 THR 58 HG23 0.08 0.10 0.13 -0.04 1.22 1.49 1iehA6 TYR 59 H 0.12 0.50 0.24 -0.55 8.29 8.60 1iehA6 TYR 59 HA 0.29 0.15 1.00 -0.75 4.56 5.25 1iehA6 TYR 59 HB2 0.31 -0.02 -0.01 -0.04 3.06 3.30 1iehA6 TYR 59 HB3 0.29 0.04 0.05 -0.04 2.98 3.33 1iehA6 TYR 59 HD2 0.06 0.02 -0.12 -0.04 7.15 7.07 1iehA6 TYR 59 HE2 0.05 0.02 -0.15 -0.04 6.85 6.73 1iehA6 TYR 60 H 0.43 0.18 0.22 -0.55 8.29 8.57 1iehA6 TYR 60 HA -0.40 0.32 0.98 -0.75 4.56 4.71 1iehA6 TYR 60 HB2 -0.03 -0.05 0.07 -0.04 3.06 3.02 1iehA6 TYR 60 HB3 -0.15 -0.14 -0.00 -0.04 2.98 2.64 1iehA6 TYR 60 HD2 0.01 -0.11 -0.44 -0.04 7.15 6.57 1iehA6 TYR 60 HE2 0.03 0.01 -0.15 -0.04 6.85 6.71 1iehA6 ALA 61 H -0.48 0.54 0.20 -0.55 8.40 8.12 1iehA6 ALA 61 HA -0.14 0.16 0.49 -0.75 4.34 4.09 1iehA6 ALA 61 HB3 -0.22 0.03 0.17 -0.04 1.41 1.34 1iehA6 ASP 62 H 0.05 0.05 -1.08 -0.55 8.40 6.87 1iehA6 ASP 62 HA 0.05 0.05 0.36 -0.75 4.63 4.33 1iehA6 ASP 62 HB2 0.06 0.19 -0.31 -0.04 2.71 2.62 1iehA6 ASP 62 HB3 0.04 0.03 0.08 -0.04 2.70 2.81 1iehA6 SER 63 H 0.01 0.70 -0.43 -0.55 8.46 8.19 1iehA6 SER 63 HA 0.00 0.16 0.54 -0.75 4.49 4.44 1iehA6 SER 63 HB2 0.02 0.08 0.06 -0.04 3.95 4.06 1iehA6 SER 63 HB3 0.02 0.01 0.13 -0.04 3.93 4.04 1iehA6 VAL 64 H 0.03 -0.13 -0.85 -0.55 8.24 6.74 1iehA6 VAL 64 HA 0.07 0.25 0.65 -0.75 4.13 4.35 1iehA6 VAL 64 HB 0.39 -0.02 0.02 -0.04 2.12 2.47 1iehA6 VAL 64 HG13 0.23 0.05 -0.18 -0.04 0.97 1.03 1iehA6 VAL 64 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 1iehA6 LYS 65 H -0.03 0.10 -0.17 -0.55 8.42 7.76 1iehA6 LYS 65 HA -0.92 0.08 0.40 -0.75 4.32 3.12 1iehA6 LYS 65 HB2 -0.07 -0.08 0.16 -0.04 1.87 1.83 1iehA6 LYS 65 HB3 -0.13 0.04 0.11 -0.04 1.79 1.77 1iehA6 LYS 65 HG2 -0.11 0.03 0.02 -0.04 1.46 1.36 1iehA6 LYS 65 HG3 -0.31 0.07 -0.07 -0.04 1.46 1.11 1iehA6 LYS 65 HD2 -0.23 0.08 0.01 -0.04 1.69 1.50 1iehA6 LYS 65 HD3 -0.11 -0.15 0.06 -0.04 1.68 1.44 1iehA6 LYS 65 HE2 0.17 -0.10 0.12 -0.04 2.99 3.14 1iehA6 LYS 65 HE3 0.04 0.00 0.08 -0.04 2.99 3.07 1iehA6 GLY 66 H -0.14 0.10 -0.22 -0.55 8.43 7.62 1iehA6 GLY 66 HA2 -0.18 0.23 0.66 -0.51 4.01 4.21 1iehA6 GLY 66 HA3 -0.12 -0.00 0.27 -0.51 4.01 3.64 1iehA6 ARG 67 H -0.14 0.31 -0.88 -0.55 8.46 7.19 1iehA6 ARG 67 HA -0.26 0.23 0.80 -0.75 4.34 4.36 1iehA6 ARG 67 HB2 -0.09 -0.18 -0.06 -0.04 1.90 1.53 1iehA6 ARG 67 HB3 -0.33 -0.03 0.00 -0.04 1.80 1.40 1iehA6 ARG 67 HG2 -0.37 -0.08 -0.07 -0.04 1.67 1.11 1iehA6 ARG 67 HG3 -0.32 0.16 0.02 -0.04 1.67 1.49 1iehA6 ARG 67 HD2 -0.10 0.00 -0.07 -0.04 3.22 3.01 1iehA6 ARG 67 HD3 -0.06 -0.01 -0.11 -0.04 3.22 3.00 1iehA6 PHE 68 H 0.09 0.39 0.14 -0.55 8.34 8.41 1iehA6 PHE 68 HA -0.03 0.23 1.00 -0.75 4.62 5.06 1iehA6 PHE 68 HB2 0.12 -0.02 -0.08 -0.04 3.15 3.13 1iehA6 PHE 68 HB3 -0.04 -0.06 -0.09 -0.04 3.06 2.83 1iehA6 PHE 68 HD2 -0.03 -0.03 -0.11 -0.04 7.28 7.07 1iehA6 PHE 68 HE2 -0.00 -0.00 -0.14 -0.04 7.38 7.19 1iehA6 PHE 68 HZ 0.21 0.00 -0.15 -0.04 7.32 7.34 1iehA6 THR 69 H 0.13 0.27 0.15 -0.55 8.28 8.28 1iehA6 THR 69 HA 0.22 0.21 0.97 -0.75 4.39 5.03 1iehA6 THR 69 HB 0.01 -0.07 0.19 -0.04 4.32 4.41 1iehA6 THR 69 HG23 0.03 0.01 -0.23 -0.04 1.22 0.99 1iehA6 ILE 70 H 0.24 0.23 0.12 -0.55 8.25 8.29 1iehA6 ILE 70 HA -0.07 0.19 0.96 -0.75 4.18 4.51 1iehA6 ILE 70 HB -0.08 -0.08 -0.10 -0.04 1.89 1.59 1iehA6 ILE 70 HG12 0.19 0.09 -0.12 -0.04 1.49 1.61 1iehA6 ILE 70 HG13 0.25 -0.05 -0.13 -0.04 1.21 1.24 1iehA6 ILE 70 HG23 0.04 0.02 -0.21 -0.04 0.93 0.73 1iehA6 ILE 70 HD13 0.20 -0.05 -0.47 -0.04 0.88 0.52 1iehA6 SER 71 H 0.07 0.61 0.38 -0.55 8.46 8.97 1iehA6 SER 71 HA 0.05 0.11 0.61 -0.75 4.49 4.50 1iehA6 SER 71 HB2 0.05 -0.03 -0.00 -0.04 3.95 3.92 1iehA6 SER 71 HB3 0.03 0.08 0.01 -0.04 3.93 4.02 1iehA6 ARG 72 H 0.06 0.29 0.20 -0.55 8.46 8.46 1iehA6 ARG 72 HA 0.35 0.15 0.66 -0.75 4.34 4.75 1iehA6 ARG 72 HB2 0.14 0.09 0.01 -0.04 1.90 2.10 1iehA6 ARG 72 HB3 -0.11 0.03 -0.04 -0.04 1.80 1.64 1iehA6 ARG 72 HG2 -0.06 -0.06 -0.23 -0.04 1.67 1.28 1iehA6 ARG 72 HG3 -0.01 -0.02 -0.22 -0.04 1.67 1.38 1iehA6 ARG 72 HD2 -1.18 -0.02 -0.16 -0.04 3.22 1.82 1iehA6 ARG 72 HD3 -0.48 -0.02 -0.18 -0.04 3.22 2.49 1iehA6 ASP 73 H 0.36 0.34 0.21 -0.55 8.40 8.76 1iehA6 ASP 73 HA 0.08 0.11 0.90 -0.75 4.63 4.97 1iehA6 ASP 73 HB2 -0.02 -0.01 0.03 -0.04 2.71 2.67 1iehA6 ASP 73 HB3 0.12 0.01 0.13 -0.04 2.70 2.92 1iehA6 ASN 74 H 0.09 0.16 0.17 -0.55 8.53 8.40 1iehA6 ASN 74 HA 0.17 -0.06 0.41 -0.75 4.76 4.53 1iehA6 ASN 74 HB2 0.06 0.06 0.10 -0.04 2.88 3.06 1iehA6 ASN 74 HB3 0.08 -0.02 0.08 -0.04 2.79 2.88 1iehA6 ASN 74 HD21 0.04 0.03 0.06 -0.04 7.03 7.12 1iehA6 ASN 74 HD22 0.04 0.05 0.06 -0.04 7.74 7.85 1iehA6 ALA 75 H 0.10 0.01 0.16 -0.55 8.40 8.12 1iehA6 ALA 75 HA 0.03 -0.04 0.31 -0.75 4.34 3.89 1iehA6 ALA 75 HB3 0.03 0.05 0.03 -0.04 1.41 1.47 1iehA6 LYS 76 H 0.04 0.14 -0.52 -0.55 8.42 7.53 1iehA6 LYS 76 HA -0.06 0.11 0.80 -0.75 4.32 4.42 1iehA6 LYS 76 HB2 0.05 0.11 -0.29 -0.04 1.87 1.70 1iehA6 LYS 76 HB3 0.10 -0.02 0.06 -0.04 1.79 1.88 1iehA6 LYS 76 HG2 0.02 -0.03 -0.08 -0.04 1.46 1.33 1iehA6 LYS 76 HG3 0.02 0.05 0.00 -0.04 1.46 1.49 1iehA6 LYS 76 HD2 0.06 -0.01 -0.05 -0.04 1.69 1.64 1iehA6 LYS 76 HD3 0.16 -0.03 -0.07 -0.04 1.68 1.71 1iehA6 LYS 76 HE2 0.10 -0.01 -0.05 -0.04 2.99 2.99 1iehA6 LYS 76 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1iehA6 ASN 77 H -0.20 0.19 0.04 -0.55 8.53 8.02 1iehA6 ASN 77 HA -1.11 0.15 0.56 -0.75 4.76 3.61 1iehA6 ASN 77 HB2 -0.31 -0.03 0.16 -0.04 2.88 2.67 1iehA6 ASN 77 HB3 -0.29 0.16 0.28 -0.04 2.79 2.90 1iehA6 ASN 77 HD21 -0.53 -0.35 0.01 -0.04 7.03 6.11 1iehA6 ASN 77 HD22 -0.29 0.01 -0.02 -0.04 7.74 7.40 1iehA6 THR 78 H -0.38 0.58 0.08 -0.55 8.28 8.01 1iehA6 THR 78 HA -0.01 0.29 0.86 -0.75 4.39 4.78 1iehA6 THR 78 HB 0.40 -0.04 -0.02 -0.04 4.32 4.62 1iehA6 THR 78 HG23 -0.17 -0.01 -0.16 -0.04 1.22 0.84 1iehA6 LEU 79 H 0.21 0.62 0.36 -0.55 8.37 9.00 1iehA6 LEU 79 HA 0.46 0.14 0.78 -0.75 4.35 4.97 1iehA6 LEU 79 HB2 0.19 -0.01 0.15 -0.04 1.64 1.92 1iehA6 LEU 79 HB3 0.82 0.01 -0.11 -0.04 1.64 2.32 1iehA6 LEU 79 HG 0.04 -0.02 -0.05 -0.04 1.64 1.57 1iehA6 LEU 79 HD13 -0.24 -0.04 -0.14 -0.04 0.93 0.47 1iehA6 LEU 79 HD23 0.38 0.01 -0.02 -0.04 0.89 1.21 1iehA6 TYR 80 H 0.43 0.69 0.40 -0.55 8.29 9.26 1iehA6 TYR 80 HA 0.09 0.29 1.08 -0.75 4.56 5.26 1iehA6 TYR 80 HB2 0.06 -0.05 -0.08 -0.04 3.06 2.95 1iehA6 TYR 80 HB3 -0.00 0.02 -0.09 -0.04 2.98 2.87 1iehA6 TYR 80 HD2 0.11 0.02 -0.14 -0.04 7.15 7.11 1iehA6 TYR 80 HE2 0.09 0.03 -0.09 -0.04 6.85 6.84 1iehA6 LEU 81 H -0.35 0.74 0.31 -0.55 8.37 8.52 1iehA6 LEU 81 HA -0.28 0.45 1.19 -0.75 4.35 4.95 1iehA6 LEU 81 HB2 -1.82 -0.08 -0.14 -0.04 1.64 -0.44 1iehA6 LEU 81 HB3 -1.17 -0.06 0.01 -0.04 1.64 0.38 1iehA6 LEU 81 HG -0.24 0.28 -0.06 -0.04 1.64 1.59 1iehA6 LEU 81 HD13 -0.46 -0.03 -0.19 -0.04 0.93 0.21 1iehA6 LEU 81 HD23 -0.26 -0.03 -0.42 -0.04 0.89 0.14 1iehA6 GLN 82 H -0.09 0.60 0.30 -0.55 8.47 8.74 1iehA6 GLN 82 HA -0.07 0.23 1.05 -0.75 4.36 4.82 1iehA6 GLN 82 HB2 -0.03 -0.00 0.01 -0.04 2.15 2.09 1iehA6 GLN 82 HB3 -0.02 -0.04 0.17 -0.04 2.02 2.09 1iehA6 GLN 82 HG2 -0.03 -0.01 -0.06 -0.04 2.40 2.25 1iehA6 GLN 82 HG3 -0.04 0.04 -0.16 -0.04 2.39 2.19 1iehA6 GLN 82 HE21 -0.03 -0.02 -0.12 -0.04 6.97 6.76 1iehA6 GLN 82 HE22 -0.02 -0.03 -0.14 -0.04 7.69 7.46 1iehA6 MET 83 H -0.05 0.55 0.22 -0.55 8.47 8.64 1iehA6 MET 83 HA 0.21 0.08 0.67 -0.75 4.52 4.73 1iehA6 MET 83 HB2 0.01 -0.09 0.11 -0.04 2.15 2.14 1iehA6 MET 83 HB3 0.40 0.04 -0.03 -0.04 2.03 2.39 1iehA6 MET 83 HG2 -0.17 -0.03 -0.16 -0.04 2.63 2.24 1iehA6 MET 83 HG3 -0.11 0.15 -0.14 -0.04 2.56 2.43 1iehA6 MET 83 HE3 -0.90 0.02 -0.11 -0.04 2.10 1.07 1iehA6 ASN 84 H -0.19 0.45 0.35 -0.55 8.53 8.59 1iehA6 ASN 84 HA -0.10 0.12 0.93 -0.75 4.76 4.96 1iehA6 ASN 84 HB2 -0.11 0.05 -0.05 -0.04 2.88 2.72 1iehA6 ASN 84 HB3 -0.08 -0.04 0.03 -0.04 2.79 2.66 1iehA6 ASN 84 HD21 -0.05 -0.08 -0.29 -0.04 7.03 6.56 1iehA6 ASN 84 HD22 -0.04 0.01 -0.08 -0.04 7.74 7.59 1iehA6 SER 85 H -0.09 0.19 0.13 -0.55 8.46 8.13 1iehA6 SER 85 HA -0.08 0.04 0.28 -0.75 4.49 3.97 1iehA6 SER 85 HB2 -0.15 0.10 -0.35 -0.04 3.95 3.51 1iehA6 SER 85 HB3 -0.13 -0.04 0.25 -0.04 3.93 3.97 1iehA6 LEU 86 H -0.09 0.04 -0.35 -0.55 8.37 7.42 1iehA6 LEU 86 HA -0.09 0.02 0.25 -0.75 4.35 3.77 1iehA6 LEU 86 HB2 -0.03 -0.04 -0.04 -0.04 1.64 1.49 1iehA6 LEU 86 HB3 0.00 0.03 -0.19 -0.04 1.64 1.44 1iehA6 LEU 86 HG -0.07 0.05 -0.37 -0.04 1.64 1.21 1iehA6 LEU 86 HD13 -0.04 -0.01 -0.26 -0.04 0.93 0.58 1iehA6 LEU 86 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.67 1iehA6 LYS 87 H -0.01 0.01 0.16 -0.55 8.42 8.02 1iehA6 LYS 87 HA -0.01 0.28 0.81 -0.75 4.32 4.64 1iehA6 LYS 87 HB2 -0.01 -0.14 0.22 -0.04 1.87 1.91 1iehA6 LYS 87 HB3 -0.03 0.24 -0.06 -0.04 1.79 1.90 1iehA6 LYS 87 HG2 -0.03 0.09 0.07 -0.04 1.46 1.56 1iehA6 LYS 87 HG3 0.01 -0.52 -0.01 -0.04 1.46 0.89 1iehA6 LYS 87 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 1iehA6 LYS 87 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1iehA6 LYS 87 HE2 -0.06 0.11 -0.01 -0.04 2.99 3.00 1iehA6 LYS 87 HE3 -0.08 0.04 0.01 -0.04 2.99 2.93 1iehA6 SER 88 H 0.01 0.23 0.16 -0.55 8.46 8.31 1iehA6 SER 88 HA 0.02 0.14 0.41 -0.75 4.49 4.31 1iehA6 SER 88 HB2 0.01 0.01 0.16 -0.04 3.95 4.08 1iehA6 SER 88 HB3 0.01 0.02 0.02 -0.04 3.93 3.95 1iehA6 GLU 89 H 0.03 -0.06 -0.54 -0.55 8.60 7.48 1iehA6 GLU 89 HA 0.05 0.19 0.52 -0.75 4.29 4.29 1iehA6 GLU 89 HB2 0.04 0.01 -0.00 -0.04 2.09 2.10 1iehA6 GLU 89 HB3 0.05 -0.05 0.01 -0.04 1.99 1.95 1iehA6 GLU 89 HG2 0.08 0.04 -0.12 -0.04 2.34 2.30 1iehA6 GLU 89 HG3 0.13 0.03 -0.46 -0.04 2.34 2.00 1iehA6 ASP 90 H 0.09 -0.02 -0.18 -0.55 8.40 7.73 1iehA6 ASP 90 HA 0.42 0.04 0.18 -0.75 4.63 4.51 1iehA6 ASP 90 HB2 0.08 -0.28 0.11 -0.04 2.71 2.58 1iehA6 ASP 90 HB3 0.13 0.06 -0.25 -0.04 2.70 2.60 1iehA6 THR 91 H 0.09 0.09 -0.83 -0.55 8.28 7.09 1iehA6 THR 91 HA 0.10 0.05 0.37 -0.75 4.39 4.15 1iehA6 THR 91 HB 0.05 0.20 0.17 -0.04 4.32 4.70 1iehA6 THR 91 HG23 0.04 0.02 0.04 -0.04 1.22 1.28 1iehA6 ALA 92 H 0.18 0.54 0.50 -0.55 8.40 9.07 1iehA6 ALA 92 HA 0.03 0.02 0.49 -0.75 4.34 4.12 1iehA6 ALA 92 HB3 -0.08 0.07 -0.27 -0.04 1.41 1.09 1iehA6 VAL 93 H -0.05 0.46 0.28 -0.55 8.24 8.38 1iehA6 VAL 93 HA 0.04 0.33 1.01 -0.75 4.13 4.76 1iehA6 VAL 93 HB 0.01 -0.07 0.09 -0.04 2.12 2.10 1iehA6 VAL 93 HG13 -0.40 0.07 -0.22 -0.04 0.97 0.38 1iehA6 VAL 93 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1iehA6 TYR 94 H 0.01 0.49 0.32 -0.55 8.29 8.56 1iehA6 TYR 94 HA -0.02 0.25 1.07 -0.75 4.56 5.10 1iehA6 TYR 94 HB2 0.09 -0.08 0.08 -0.04 3.06 3.11 1iehA6 TYR 94 HB3 0.32 0.01 0.10 -0.04 2.98 3.37 1iehA6 TYR 94 HD2 -0.07 0.01 -0.10 -0.04 7.15 6.95 1iehA6 TYR 94 HE2 -0.52 0.10 -0.10 -0.04 6.85 6.29 1iehA6 TYR 95 H 0.21 0.39 0.16 -0.55 8.29 8.51 1iehA6 TYR 95 HA -0.09 0.29 0.74 -0.75 4.56 4.75 1iehA6 TYR 95 HB2 -0.09 -0.09 -0.15 -0.04 3.06 2.69 1iehA6 TYR 95 HB3 -0.12 -0.05 -0.01 -0.04 2.98 2.77 1iehA6 TYR 95 HD2 -0.03 0.11 -0.27 -0.04 7.15 6.92 1iehA6 TYR 95 HE2 -0.02 -0.01 -0.14 -0.04 6.85 6.64 1iehA6 CYS 96 H -0.14 0.16 0.20 -0.55 8.50 8.17 1iehA6 CYS 96 HA -0.51 0.34 1.04 -0.75 4.58 4.70 1iehA6 CYS 96 HB2 -0.54 0.03 -0.02 -0.04 2.97 2.40 1iehA6 CYS 96 HB3 -1.53 0.10 -0.12 -0.04 2.97 1.38 1iehA6 ALA 97 H -0.30 0.68 0.33 -0.55 8.40 8.57 1iehA6 ALA 97 HA -0.62 0.09 0.52 -0.75 4.34 3.58 1iehA6 ALA 97 HB3 -1.33 0.06 0.02 -0.04 1.41 0.13 1iehA6 LYS 98 H -0.98 0.15 0.12 -0.55 8.42 7.16 1iehA6 LYS 98 HA 0.09 0.13 0.64 -0.75 4.32 4.43 1iehA6 LYS 98 HB2 0.03 -0.03 -0.06 -0.04 1.87 1.76 1iehA6 LYS 98 HB3 0.59 -0.00 0.04 -0.04 1.79 2.38 1iehA6 LYS 98 HG2 0.17 0.14 -0.61 -0.04 1.46 1.12 1iehA6 LYS 98 HG3 0.20 -0.06 -0.10 -0.04 1.46 1.46 1iehA6 LYS 98 HD2 0.26 0.01 -0.12 -0.04 1.69 1.80 1iehA6 LYS 98 HD3 0.47 -0.03 -0.11 -0.04 1.68 1.96 1iehA6 LYS 98 HE2 0.28 0.00 -0.16 -0.04 2.99 3.07 1iehA6 LYS 98 HE3 0.17 -0.04 -0.73 -0.04 2.99 2.36 1iehA6 TYR 99 H 0.19 0.64 0.27 -0.55 8.29 8.85 1iehA6 TYR 99 HA -0.14 0.07 0.55 -0.75 4.56 4.28 1iehA6 TYR 99 HB2 -0.04 0.35 0.18 -0.04 3.06 3.51 1iehA6 TYR 99 HB3 -0.13 -0.05 0.05 -0.04 2.98 2.81 1iehA6 TYR 99 HD2 -0.26 0.01 -0.23 -0.04 7.15 6.63 1iehA6 TYR 99 HE2 -0.86 0.03 -0.18 -0.04 6.85 5.80 1iehA6 SER 100 H -0.21 0.31 0.11 -0.55 8.46 8.12 1iehA6 SER 100 HA 0.02 0.14 0.57 -0.75 4.49 4.46 1iehA6 SER 100 HB2 -0.04 0.06 0.08 -0.04 3.95 4.01 1iehA6 SER 100 HB3 -0.03 0.01 0.14 -0.04 3.93 4.01 1iehA6 GLY 101 H -0.12 0.01 -0.70 -0.55 8.43 7.08 1iehA6 GLY 101 HA2 -0.05 0.02 0.26 -0.51 4.01 3.73 1iehA6 GLY 101 HA3 -0.08 0.24 0.86 -0.51 4.01 4.52 1iehA6 GLY 102 H -0.19 0.26 -0.23 -0.55 8.43 7.73 1iehA6 GLY 102 HA2 -0.21 0.12 0.93 -0.51 4.01 4.33 1iehA6 GLY 102 HA3 -0.15 0.03 0.26 -0.51 4.01 3.64 1iehA6 ALA 103 H -0.44 0.10 0.01 -0.55 8.40 7.53 1iehA6 ALA 103 HA -0.31 -0.03 0.31 -0.75 4.34 3.55 1iehA6 ALA 103 HB3 -0.12 0.07 -0.14 -0.04 1.41 1.18 1iehA6 LEU 104 H -0.16 0.07 0.05 -0.55 8.37 7.79 1iehA6 LEU 104 HA -0.41 0.19 0.69 -0.75 4.35 4.07 1iehA6 LEU 104 HB2 -0.04 -0.01 -0.14 -0.04 1.64 1.42 1iehA6 LEU 104 HB3 -0.08 0.01 -0.23 -0.04 1.64 1.30 1iehA6 LEU 104 HG -0.40 -0.33 -0.11 -0.04 1.64 0.76 1iehA6 LEU 104 HD13 -0.18 0.16 -0.45 -0.04 0.93 0.43 1iehA6 LEU 104 HD23 -0.01 0.04 -0.27 -0.04 0.89 0.61 1iehA6 ASP 105 H -0.41 0.08 0.07 -0.55 8.40 7.59 1iehA6 ASP 105 HA -0.10 0.24 0.72 -0.75 4.63 4.73 1iehA6 ASP 105 HB2 0.08 -0.00 0.03 -0.04 2.71 2.78 1iehA6 ASP 105 HB3 0.09 -0.03 -0.09 -0.04 2.70 2.63 1iehA6 ALA 106 H -0.72 -0.13 -0.10 -0.55 8.40 6.91 1iehA6 ALA 106 HA -0.43 -0.14 0.07 -0.75 4.34 3.08 1iehA6 ALA 106 HB3 -0.26 0.02 -0.27 -0.04 1.41 0.85 1iehA6 TRP 107 H -0.31 0.30 0.26 -0.55 7.97 7.67 1iehA6 TRP 107 HA -0.01 0.31 0.90 -0.75 4.62 5.06 1iehA6 TRP 107 HB2 -0.00 -0.23 0.13 -0.04 3.23 3.08 1iehA6 TRP 107 HB3 -0.00 0.09 0.22 -0.04 3.23 3.49 1iehA6 TRP 107 HD1 -0.03 0.24 -0.31 -0.04 7.22 7.08 1iehA6 TRP 107 HE1 -0.03 0.04 -0.11 -0.04 10.20 10.06 1iehA6 TRP 107 HE3 0.05 -0.09 -0.06 -0.04 7.59 7.44 1iehA6 TRP 107 HZ2 -0.02 0.07 0.01 -0.04 7.44 7.46 1iehA6 TRP 107 HZ3 0.15 -0.02 -0.05 -0.04 7.13 7.17 1iehA6 TRP 107 HH2 0.01 0.04 0.00 -0.04 7.19 7.20 1iehA6 GLY 108 H 0.02 0.01 0.26 -0.55 8.43 8.17 1iehA6 GLY 108 HA2 0.07 0.37 0.02 -0.51 4.01 3.95 1iehA6 GLY 108 HA3 -0.03 -0.11 0.25 -0.51 4.01 3.61 1iehA6 GLN 109 H 0.03 -0.00 0.36 -0.55 8.47 8.32 1iehA6 GLN 109 HA 0.08 0.08 0.42 -0.75 4.36 4.19 1iehA6 GLN 109 HB2 0.01 -0.12 0.16 -0.04 2.15 2.16 1iehA6 GLN 109 HB3 0.02 0.10 -0.03 -0.04 2.02 2.06 1iehA6 GLN 109 HG2 0.04 0.06 0.13 -0.04 2.40 2.60 1iehA6 GLN 109 HG3 0.02 -0.01 0.07 -0.04 2.39 2.44 1iehA6 GLN 109 HE21 0.03 0.01 0.03 -0.04 6.97 7.00 1iehA6 GLN 109 HE22 0.03 0.00 0.02 -0.04 7.69 7.70 1iehA6 GLY 110 H 0.09 0.09 0.18 -0.55 8.43 8.25 1iehA6 GLY 110 HA2 -0.72 0.27 0.56 -0.51 4.01 3.62 1iehA6 GLY 110 HA3 -0.22 -0.03 0.36 -0.51 4.01 3.61 1iehA6 THR 111 H -0.16 0.50 0.45 -0.55 8.28 8.53 1iehA6 THR 111 HA -0.01 0.04 0.56 -0.75 4.39 4.22 1iehA6 THR 111 HB 0.04 0.19 -0.00 -0.04 4.32 4.51 1iehA6 THR 111 HG23 0.13 -0.02 0.06 -0.04 1.22 1.35 1iehA6 GLN 112 H 0.01 0.13 0.20 -0.55 8.47 8.26 1iehA6 GLN 112 HA 0.04 0.15 0.70 -0.75 4.36 4.49 1iehA6 GLN 112 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1iehA6 GLN 112 HB3 0.02 -0.03 0.18 -0.04 2.02 2.15 1iehA6 GLN 112 HG2 0.02 -0.03 -0.08 -0.04 2.40 2.27 1iehA6 GLN 112 HG3 0.03 0.03 -0.41 -0.04 2.39 2.00 1iehA6 GLN 112 HE21 0.05 0.11 -0.16 -0.04 6.97 6.92 1iehA6 GLN 112 HE22 0.03 -0.02 -0.13 -0.04 7.69 7.54 1iehA6 VAL 113 H 0.13 0.53 0.29 -0.55 8.24 8.63 1iehA6 VAL 113 HA 0.03 0.17 0.93 -0.75 4.13 4.50 1iehA6 VAL 113 HB 0.30 0.27 0.23 -0.04 2.12 2.88 1iehA6 VAL 113 HG13 0.00 0.02 -0.08 -0.04 0.97 0.88 1iehA6 VAL 113 HG23 -0.16 -0.08 -0.14 -0.04 0.95 0.53 1iehA6 THR 114 H 0.04 0.51 0.29 -0.55 8.28 8.57 1iehA6 THR 114 HA 0.06 0.14 0.88 -0.75 4.39 4.72 1iehA6 THR 114 HB 0.03 -0.04 -0.09 -0.04 4.32 4.18 1iehA6 THR 114 HG23 0.03 -0.06 -0.02 -0.04 1.22 1.13 1iehA6 VAL 115 H 0.04 0.21 0.04 -0.55 8.24 7.98 1iehA6 VAL 115 HA 0.02 0.32 0.79 -0.75 4.13 4.50 1iehA6 VAL 115 HB 0.03 -0.02 -0.05 -0.04 2.12 2.04 1iehA6 VAL 115 HG13 0.01 -0.00 -0.59 -0.04 0.97 0.34 1iehA6 VAL 115 HG23 0.05 0.03 -0.44 -0.04 0.95 0.55 1iehA6 SER 116 H 0.01 0.74 0.23 -0.55 8.46 8.89 1iehA6 SER 116 HA 0.01 0.16 0.91 -0.75 4.49 4.82 1iehA6 SER 116 HB2 0.01 -0.02 -0.18 -0.04 3.95 3.73 1iehA6 SER 116 HB3 0.01 0.01 -0.12 -0.04 3.93 3.79 1iehA6 SER 117 H 0.00 0.18 0.12 -0.55 8.46 8.22 1iehA6 SER 117 HA -0.00 0.00 0.61 -0.75 4.49 4.35 1iehA6 SER 117 HB2 0.00 0.03 0.18 -0.04 3.95 4.12 1iehA6 SER 117 HB3 0.00 0.09 0.11 -0.04 3.93 4.08 1iehA6 GLN 118 H -0.00 0.15 0.18 -0.55 8.47 8.26 1iehA6 GLN 118 HA 0.00 0.21 0.57 -0.75 4.36 4.39 1iehA6 GLN 118 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.14 1iehA6 GLN 118 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.10 1iehA6 GLN 118 HG2 0.00 0.03 -0.22 -0.04 2.40 2.16 1iehA6 GLN 118 HG3 -0.00 0.01 -0.08 -0.04 2.39 2.28 1iehA6 GLN 118 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1iehA6 GLN 118 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 1iehA6 SER 119 H -0.00 -0.01 -0.50 -0.55 8.46 7.40 1iehA6 SER 119 HA -0.00 0.06 0.51 -0.75 4.49 4.30 1iehA6 SER 119 HB2 -0.00 0.00 -0.05 -0.04 3.95 3.86 1iehA6 SER 119 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 1iehA6 GLU 120 H -0.00 0.12 0.16 -0.55 8.60 8.33 1iehA6 GLU 120 HA -0.00 0.15 0.38 -0.75 4.29 4.06 1iehA6 GLU 120 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 1iehA6 GLU 120 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.96 1iehA6 GLU 120 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1iehA6 GLU 120 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 1iehA6 GLN 121 H -0.00 -0.03 -0.30 -0.55 8.47 7.60 1iehA6 GLN 121 HA -0.00 -0.01 0.42 -0.75 4.36 4.02 1iehA6 GLN 121 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 1iehA6 GLN 121 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1iehA6 GLN 121 HG2 -0.00 0.09 -0.35 -0.04 2.40 2.10 1iehA6 GLN 121 HG3 -0.00 -0.02 -0.06 -0.04 2.39 2.26 1iehA6 GLN 121 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 1iehA6 GLN 121 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 1iehA6 LYS 122 H -0.00 0.09 0.22 -0.55 8.42 8.18 1iehA6 LYS 122 HA 0.00 0.23 0.80 -0.75 4.32 4.59 1iehA6 LYS 122 HB2 0.00 -0.14 0.20 -0.04 1.87 1.89 1iehA6 LYS 122 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.68 1iehA6 LYS 122 HG2 0.00 0.11 -0.26 -0.04 1.46 1.27 1iehA6 LYS 122 HG3 0.00 0.09 -0.02 -0.04 1.46 1.49 1iehA6 LYS 122 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 1iehA6 LYS 122 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 1iehA6 LYS 122 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1iehA6 LYS 122 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1iehA6 LEU 123 H -0.00 0.05 0.12 -0.55 8.37 8.00 1iehA6 LEU 123 HA -0.00 -0.02 0.39 -0.75 4.35 3.97 1iehA6 LEU 123 HB2 -0.00 -0.03 -0.45 -0.04 1.64 1.11 1iehA6 LEU 123 HB3 -0.00 0.06 0.18 -0.04 1.64 1.84 1iehA6 LEU 123 HG -0.00 0.01 -0.00 -0.04 1.64 1.60 1iehA6 LEU 123 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 1iehA6 LEU 123 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1iehA6 ILE 124 H -0.00 0.12 0.12 -0.55 8.25 7.94 1iehA6 ILE 124 HA 0.00 0.26 0.90 -0.75 4.18 4.59 1iehA6 ILE 124 HB 0.00 0.11 -0.15 -0.04 1.89 1.81 1iehA6 ILE 124 HG12 0.00 -0.11 -0.14 -0.04 1.49 1.19 1iehA6 ILE 124 HG13 0.00 -0.09 -0.06 -0.04 1.21 1.02 1iehA6 ILE 124 HG23 0.00 -0.01 0.03 -0.04 0.93 0.90 1iehA6 ILE 124 HD13 0.00 0.03 -0.07 -0.04 0.88 0.80 1iehA6 SER 125 H -0.00 0.25 -0.01 -0.55 8.46 8.16 1iehA6 SER 125 HA -0.00 0.11 0.80 -0.75 4.49 4.64 1iehA6 SER 125 HB2 -0.00 -0.00 -0.15 -0.04 3.95 3.75 1iehA6 SER 125 HB3 -0.00 0.04 0.22 -0.04 3.93 4.15 1iehA6 GLU 126 H -0.00 -0.04 -0.00 -0.55 8.60 8.01 1iehA6 GLU 126 HA 0.00 0.21 0.66 -0.75 4.29 4.41 1iehA6 GLU 126 HB2 0.00 -0.09 -0.12 -0.04 2.09 1.84 1iehA6 GLU 126 HB3 0.00 0.07 0.06 -0.04 1.99 2.08 1iehA6 GLU 126 HG2 0.00 0.13 0.14 -0.04 2.34 2.57 1iehA6 GLU 126 HG3 0.00 -0.07 -0.21 -0.04 2.34 2.02 1iehA6 GLU 127 H -0.00 -0.15 0.04 -0.55 8.60 7.94 1iehA6 GLU 127 HA -0.00 -0.02 0.32 -0.75 4.29 3.82 1iehA6 GLU 127 HB2 -0.00 -0.02 -0.39 -0.04 2.09 1.64 1iehA6 GLU 127 HB3 -0.00 0.07 0.17 -0.04 1.99 2.19 1iehA6 GLU 127 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1iehA6 GLU 127 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 1iehA6 ASP 128 H -0.00 0.10 -0.05 -0.55 8.40 7.90 1iehA6 ASP 128 HA -0.00 0.26 0.86 -0.75 4.63 5.00 1iehA6 ASP 128 HB2 -0.00 -0.07 -0.03 -0.04 2.71 2.57 1iehA6 ASP 128 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 1iehA6 LEU 129 H 0.00 0.30 -0.06 -0.55 8.37 8.06 1iehA6 LEU 129 HA 0.01 0.07 0.31 -0.75 4.35 3.99 1iehA6 LEU 129 HB2 -0.03 0.09 0.10 -0.04 1.64 1.77 1iehA6 LEU 129 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 1iehA6 LEU 129 HG -0.00 -0.04 -0.12 -0.04 1.64 1.43 1iehA6 LEU 129 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 1iehA6 LEU 129 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1iehA6 ASN 130 H -0.04 0.36 0.37 -0.55 8.53 8.68 1iehA6 ASN 130 HA -0.04 -0.02 0.34 -0.75 4.76 4.29 1iehA6 ASN 130 HB2 -0.01 -0.11 -0.37 -0.04 2.88 2.35 1iehA6 ASN 130 HB3 -0.05 0.15 0.22 -0.04 2.79 3.07 1iehA6 ASN 130 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 1iehA6 ASN 130 HD22 0.03 -0.00 0.01 -0.04 7.74 7.73 1iehA6 HIS 131 H -0.14 0.12 -0.07 -0.55 8.41 7.78 1iehA6 HIS 131 HA -0.14 0.11 0.73 -0.75 4.63 4.57 1iehA6 HIS 131 HB2 -0.08 -0.05 -0.32 -0.04 3.26 2.78 1iehA6 HIS 131 HB3 -0.11 0.03 0.08 -0.04 3.20 3.16 1iehA6 HIS 131 HD2 -0.04 -0.02 -0.09 -0.04 6.97 6.77 1iehA6 HIS 131 HE1 0.02 0.05 -0.15 -0.04 7.75 7.62 1iehA6 HIS 132 H -0.16 0.08 0.05 -0.55 8.41 7.83 1iehA6 HIS 132 HA -0.08 0.17 0.78 -0.75 4.63 4.75 1iehA6 HIS 132 HB2 -0.22 -0.05 0.13 -0.04 3.26 3.07 1iehA6 HIS 132 HB3 -0.09 0.03 0.02 -0.04 3.20 3.12 1iehA6 HIS 132 HD2 -0.16 0.01 -0.09 -0.04 6.97 6.69 1iehA6 HIS 132 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.68 1iehA6 HIS 133 H -0.52 -0.06 0.10 -0.55 8.41 7.39 1iehA6 HIS 133 HA 0.01 0.08 0.45 -0.75 4.63 4.42 1iehA6 HIS 133 HB2 0.09 -0.01 0.15 -0.04 3.26 3.45 1iehA6 HIS 133 HB3 0.06 -0.02 0.12 -0.04 3.20 3.31 1iehA6 HIS 133 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 1iehA6 HIS 133 HE1 -0.29 0.05 0.01 -0.04 7.75 7.47 1iehA6 HIS 134 H 0.26 0.04 0.11 -0.55 8.41 8.27 1iehA6 HIS 134 HA 0.13 0.20 0.60 -0.75 4.63 4.81 1iehA6 HIS 134 HB2 0.09 0.01 0.09 -0.04 3.26 3.41 1iehA6 HIS 134 HB3 0.15 -0.11 0.16 -0.04 3.20 3.36 1iehA6 HIS 134 HD2 0.07 -0.03 0.02 -0.04 6.97 6.99 1iehA6 HIS 134 HE1 0.04 -0.00 -0.01 -0.04 7.75 7.74 1iehA6 HIS 135 H 0.53 0.09 0.04 -0.55 8.41 8.53 1iehA6 HIS 135 HA 0.08 0.20 0.37 -0.75 4.63 4.53 1iehA6 HIS 135 HB2 0.04 -0.00 0.09 -0.04 3.26 3.34 1iehA6 HIS 135 HB3 0.03 0.04 0.06 -0.04 3.20 3.28 1iehA6 HIS 135 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 1iehA6 HIS 135 HE1 -0.05 0.03 -0.03 -0.04 7.75 7.66