============================================================================= 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 -8.249 -5.420 -0.582 -99.200 -91.000 PHE 29 1.000 -3.627 -5.270 -4.454 -99.200 -91.000 TYR 32 0.840 -12.432 -3.484 -0.975 -99.200 -91.000 HIS 33 0.900 -10.104 3.319 -1.252 -99.200 -91.000 TRP 36 1.040 4.103 -1.459 -1.380 -99.200 -91.000 TRP6 36 1.020 5.067 -3.225 -0.147 -99.200 -91.000 TRP 47 1.040 0.674 6.154 2.588 -99.200 -91.000 TRP6 47 1.020 0.551 8.437 2.014 -99.200 -91.000 TYR 59 0.840 -4.099 10.839 -3.321 -99.200 -91.000 TYR 60 0.840 4.117 7.944 -4.444 -99.200 -91.000 PHE 68 1.000 11.140 3.776 -1.035 -99.200 -91.000 TYR 80 0.840 4.186 -6.954 -8.028 -99.200 -91.000 TYR 94 0.840 9.959 -0.043 2.683 -99.200 -91.000 TYR 95 0.840 5.716 -4.029 8.053 -99.200 -91.000 TYR 99 0.840 -4.541 5.814 3.145 -99.200 -91.000 TRP 107 1.040 -4.415 -5.199 8.234 -99.200 -91.000 TRP6 107 1.020 -5.761 -4.605 6.394 -99.200 -91.000 HIS 131 0.900 29.094 -16.391 -21.617 -99.200 -91.000 HIS 132 0.900 34.948 -19.660 -22.043 -99.200 -91.000 HIS 133 0.900 33.077 -26.231 -18.961 -99.200 -91.000 HIS 134 0.900 27.691 -24.405 -22.704 -99.200 -91.000 HIS 135 0.900 27.782 -31.191 -15.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iehA1 ASP 1 HA -0.13 -0.02 0.21 -0.75 4.63 3.93 1iehA1 ASP 1 HB2 -0.22 -0.04 0.02 -0.04 2.71 2.43 1iehA1 ASP 1 HB3 -0.12 -0.00 0.03 -0.04 2.70 2.57 1iehA1 VAL 2 H -0.51 0.17 0.06 -0.55 8.24 7.41 1iehA1 VAL 2 HA -0.22 0.24 1.01 -0.75 4.13 4.41 1iehA1 VAL 2 HB -0.60 -0.07 0.05 -0.04 2.12 1.45 1iehA1 VAL 2 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 1iehA1 VAL 2 HG23 -0.14 -0.00 -0.12 -0.04 0.95 0.64 1iehA1 GLN 3 H -0.16 0.35 0.19 -0.55 8.47 8.30 1iehA1 GLN 3 HA -0.04 0.14 1.00 -0.75 4.36 4.70 1iehA1 GLN 3 HB2 -0.13 0.02 -0.08 -0.04 2.15 1.92 1iehA1 GLN 3 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.97 1iehA1 GLN 3 HG2 0.07 0.10 0.19 -0.04 2.40 2.73 1iehA1 GLN 3 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.36 1iehA1 GLN 3 HE21 0.07 0.40 0.07 -0.04 6.97 7.47 1iehA1 GLN 3 HE22 0.03 -0.14 -0.09 -0.04 7.69 7.45 1iehA1 LEU 4 H 0.24 0.27 0.09 -0.55 8.37 8.42 1iehA1 LEU 4 HA 0.03 0.23 0.96 -0.75 4.35 4.82 1iehA1 LEU 4 HB2 0.05 -0.04 -0.20 -0.04 1.64 1.40 1iehA1 LEU 4 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.50 1iehA1 LEU 4 HG 0.56 0.02 -0.14 -0.04 1.64 2.04 1iehA1 LEU 4 HD13 0.03 0.03 -0.21 -0.04 0.93 0.74 1iehA1 LEU 4 HD23 0.15 0.06 -0.53 -0.04 0.89 0.52 1iehA1 GLN 5 H 0.02 0.55 0.13 -0.55 8.47 8.63 1iehA1 GLN 5 HA 0.06 -0.02 1.06 -0.75 4.36 4.71 1iehA1 GLN 5 HB2 0.04 0.12 -0.02 -0.04 2.15 2.24 1iehA1 GLN 5 HB3 0.02 0.12 0.15 -0.04 2.02 2.27 1iehA1 GLN 5 HG2 0.05 -0.03 -0.09 -0.04 2.40 2.29 1iehA1 GLN 5 HG3 0.04 0.06 0.03 -0.04 2.39 2.47 1iehA1 GLN 5 HE21 0.03 0.03 -0.03 -0.04 6.97 6.95 1iehA1 GLN 5 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1iehA1 ALA 6 H 0.08 -0.24 0.40 -0.55 8.40 8.10 1iehA1 ALA 6 HA 0.08 0.24 1.27 -0.75 4.34 5.18 1iehA1 ALA 6 HB3 0.13 -0.01 0.12 -0.04 1.41 1.62 1iehA1 SER 7 H 0.14 0.79 0.48 -0.55 8.46 9.32 1iehA1 SER 7 HA 0.06 0.00 0.50 -0.75 4.49 4.30 1iehA1 SER 7 HB2 0.04 -0.02 -0.27 -0.04 3.95 3.66 1iehA1 SER 7 HB3 0.03 -0.00 0.12 -0.04 3.93 4.04 1iehA1 GLY 8 H 0.01 0.17 0.25 -0.55 8.43 8.32 1iehA1 GLY 8 HA2 -0.00 0.08 0.37 -0.51 4.01 3.95 1iehA1 GLY 8 HA3 -0.01 0.17 0.99 -0.51 4.01 4.65 1iehA1 GLY 9 H -0.01 -0.12 0.06 -0.55 8.43 7.80 1iehA1 GLY 9 HA2 -0.08 -0.01 0.30 -0.51 4.01 3.71 1iehA1 GLY 9 HA3 -0.03 0.10 0.04 -0.51 4.01 3.61 1iehA1 GLY 10 H -0.05 0.06 0.23 -0.55 8.43 8.12 1iehA1 GLY 10 HA2 -0.02 0.21 0.82 -0.51 4.01 4.52 1iehA1 GLY 10 HA3 -0.03 0.03 0.33 -0.51 4.01 3.84 1iehA1 LEU 11 H -0.01 0.20 0.17 -0.55 8.37 8.17 1iehA1 LEU 11 HA -0.01 0.34 1.06 -0.75 4.35 4.99 1iehA1 LEU 11 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.74 1iehA1 LEU 11 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 1iehA1 LEU 11 HG -0.00 0.01 -0.04 -0.04 1.64 1.56 1iehA1 LEU 11 HD13 0.00 0.04 -0.17 -0.04 0.93 0.75 1iehA1 LEU 11 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.68 1iehA1 VAL 12 H -0.01 0.49 0.32 -0.55 8.24 8.49 1iehA1 VAL 12 HA -0.02 0.24 0.95 -0.75 4.13 4.56 1iehA1 VAL 12 HB -0.02 -0.15 0.19 -0.04 2.12 2.09 1iehA1 VAL 12 HG13 -0.03 0.03 -0.31 -0.04 0.97 0.62 1iehA1 VAL 12 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.67 1iehA1 GLN 13 H -0.02 0.11 0.21 -0.55 8.47 8.22 1iehA1 GLN 13 HA -0.01 0.55 1.06 -0.75 4.36 5.20 1iehA1 GLN 13 HB2 -0.02 -0.05 0.05 -0.04 2.15 2.10 1iehA1 GLN 13 HB3 -0.01 0.08 -0.01 -0.04 2.02 2.03 1iehA1 GLN 13 HG2 -0.01 -0.10 0.15 -0.04 2.40 2.40 1iehA1 GLN 13 HG3 -0.01 0.11 -0.19 -0.04 2.39 2.27 1iehA1 GLN 13 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.78 1iehA1 GLN 13 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 1iehA1 PRO 14 HA -0.02 -0.13 0.19 -0.51 4.44 3.97 1iehA1 PRO 14 HB2 -0.02 0.07 0.17 -0.04 2.28 2.46 1iehA1 PRO 14 HB3 -0.02 0.05 -0.01 -0.04 2.02 2.00 1iehA1 PRO 14 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.03 1iehA1 PRO 14 HG3 -0.01 -0.02 -0.06 -0.04 2.03 1.90 1iehA1 PRO 14 HD2 -0.01 0.08 0.13 -0.04 3.68 3.84 1iehA1 PRO 14 HD3 -0.01 0.32 0.10 -0.04 3.65 4.02 1iehA1 GLY 15 H -0.04 -0.04 0.42 -0.55 8.43 8.22 1iehA1 GLY 15 HA2 -0.05 -0.08 0.42 -0.51 4.01 3.80 1iehA1 GLY 15 HA3 -0.03 0.25 0.98 -0.51 4.01 4.70 1iehA1 GLY 16 H -0.04 0.20 0.27 -0.55 8.43 8.32 1iehA1 GLY 16 HA2 -0.03 0.21 0.73 -0.51 4.01 4.41 1iehA1 GLY 16 HA3 -0.03 -0.11 0.49 -0.51 4.01 3.85 1iehA1 SER 17 H -0.03 0.16 0.18 -0.55 8.46 8.23 1iehA1 SER 17 HA -0.04 0.44 0.67 -0.75 4.49 4.81 1iehA1 SER 17 HB2 -0.03 -0.02 -0.04 -0.04 3.95 3.82 1iehA1 SER 17 HB3 -0.04 0.12 -0.22 -0.04 3.93 3.75 1iehA1 LEU 18 H -0.04 0.38 0.24 -0.55 8.37 8.40 1iehA1 LEU 18 HA -0.04 0.20 0.96 -0.75 4.35 4.70 1iehA1 LEU 18 HB2 -0.06 -0.04 -0.08 -0.04 1.64 1.42 1iehA1 LEU 18 HB3 -0.11 -0.03 0.00 -0.04 1.64 1.46 1iehA1 LEU 18 HG -0.05 0.06 -0.00 -0.04 1.64 1.61 1iehA1 LEU 18 HD13 -0.07 -0.04 -0.08 -0.04 0.93 0.70 1iehA1 LEU 18 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.65 1iehA1 ARG 19 H -0.04 0.22 0.12 -0.55 8.46 8.21 1iehA1 ARG 19 HA -0.05 0.26 1.05 -0.75 4.34 4.84 1iehA1 ARG 19 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 1iehA1 ARG 19 HB3 0.01 0.01 0.19 -0.04 1.80 1.98 1iehA1 ARG 19 HG2 0.13 0.01 -0.22 -0.04 1.67 1.55 1iehA1 ARG 19 HG3 0.08 0.02 -0.04 -0.04 1.67 1.69 1iehA1 ARG 19 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1iehA1 ARG 19 HD3 0.07 -0.00 -0.04 -0.04 3.22 3.20 1iehA1 VAL 20 H -0.19 0.50 0.30 -0.55 8.24 8.31 1iehA1 VAL 20 HA -0.09 0.24 0.95 -0.75 4.13 4.47 1iehA1 VAL 20 HB -0.26 0.00 -0.05 -0.04 2.12 1.77 1iehA1 VAL 20 HG13 -0.35 -0.04 -0.29 -0.04 0.97 0.24 1iehA1 VAL 20 HG23 -1.06 0.01 -0.17 -0.04 0.95 -0.30 1iehA1 SER 21 H 0.02 0.54 0.40 -0.55 8.46 8.87 1iehA1 SER 21 HA 0.12 0.37 0.99 -0.75 4.49 5.22 1iehA1 SER 21 HB2 -0.83 -0.10 -0.02 -0.04 3.95 2.95 1iehA1 SER 21 HB3 -0.46 0.03 -0.22 -0.04 3.93 3.23 1iehA1 CYS 22 H -0.06 0.24 0.22 -0.55 8.50 8.35 1iehA1 CYS 22 HA 0.03 0.14 1.09 -0.75 4.58 5.09 1iehA1 CYS 22 HB2 -0.37 0.01 -0.15 -0.04 2.97 2.42 1iehA1 CYS 22 HB3 -0.33 -0.05 0.14 -0.04 2.97 2.69 1iehA1 ALA 23 H -0.01 0.33 0.29 -0.55 8.40 8.47 1iehA1 ALA 23 HA -0.01 0.15 0.92 -0.75 4.34 4.64 1iehA1 ALA 23 HB3 -0.01 0.02 0.18 -0.04 1.41 1.56 1iehA1 ALA 24 H 0.12 0.19 0.15 -0.55 8.40 8.32 1iehA1 ALA 24 HA -0.02 0.06 0.73 -0.75 4.34 4.36 1iehA1 ALA 24 HB3 -0.09 -0.03 -0.08 -0.04 1.41 1.16 1iehA1 SER 25 H -0.16 0.23 0.06 -0.55 8.46 8.05 1iehA1 SER 25 HA -0.11 0.04 0.67 -0.75 4.49 4.33 1iehA1 SER 25 HB2 -0.05 0.03 -0.09 -0.04 3.95 3.80 1iehA1 SER 25 HB3 -0.06 0.01 0.09 -0.04 3.93 3.93 1iehA1 GLY 26 H -0.19 0.15 0.13 -0.55 8.43 7.97 1iehA1 GLY 26 HA2 -0.09 0.08 0.37 -0.51 4.01 3.86 1iehA1 GLY 26 HA3 -0.16 0.15 0.62 -0.51 4.01 4.11 1iehA1 PHE 27 H -0.50 0.06 0.07 -0.55 8.34 7.42 1iehA1 PHE 27 HA -0.12 0.21 0.59 -0.75 4.62 4.55 1iehA1 PHE 27 HB2 -0.76 -0.08 0.14 -0.04 3.15 2.40 1iehA1 PHE 27 HB3 -0.67 0.15 -0.21 -0.04 3.06 2.29 1iehA1 PHE 27 HD2 -0.25 0.05 -0.41 -0.04 7.28 6.63 1iehA1 PHE 27 HE2 -0.26 -0.01 -0.28 -0.04 7.38 6.78 1iehA1 PHE 27 HZ -0.23 -0.02 -0.26 -0.04 7.32 6.77 1iehA1 THR 28 H 0.44 0.23 0.11 -0.55 8.28 8.51 1iehA1 THR 28 HA 0.30 0.16 0.95 -0.75 4.39 5.05 1iehA1 THR 28 HB 0.24 0.00 -0.10 -0.04 4.32 4.42 1iehA1 THR 28 HG23 0.18 -0.02 0.03 -0.04 1.22 1.37 1iehA1 PHE 29 H 0.57 0.14 0.16 -0.55 8.34 8.65 1iehA1 PHE 29 HA 0.32 0.18 0.46 -0.75 4.62 4.83 1iehA1 PHE 29 HB2 0.13 0.05 0.20 -0.04 3.15 3.49 1iehA1 PHE 29 HB3 0.13 0.07 -0.08 -0.04 3.06 3.14 1iehA1 PHE 29 HD2 0.11 -0.01 -0.00 -0.04 7.28 7.33 1iehA1 PHE 29 HE2 -0.03 0.02 -0.21 -0.04 7.38 7.12 1iehA1 PHE 29 HZ -0.05 0.07 -0.20 -0.04 7.32 7.10 1iehA1 SER 30 H 0.26 0.07 -0.05 -0.55 8.46 8.19 1iehA1 SER 30 HA 0.11 0.12 0.47 -0.75 4.49 4.43 1iehA1 SER 30 HB2 0.07 0.06 0.24 -0.04 3.95 4.28 1iehA1 SER 30 HB3 0.10 -0.02 0.14 -0.04 3.93 4.10 1iehA1 SER 31 H 0.10 0.16 -1.16 -0.55 8.46 7.02 1iehA1 SER 31 HA -0.07 0.14 0.60 -0.75 4.49 4.41 1iehA1 SER 31 HB2 0.07 0.05 -0.18 -0.04 3.95 3.85 1iehA1 SER 31 HB3 0.22 -0.06 -0.08 -0.04 3.93 3.97 1iehA1 TYR 32 H 0.09 0.22 0.16 -0.55 8.29 8.22 1iehA1 TYR 32 HA -0.38 0.19 0.97 -0.75 4.56 4.58 1iehA1 TYR 32 HB2 -1.04 0.06 0.06 -0.04 3.06 2.09 1iehA1 TYR 32 HB3 -0.95 0.03 0.01 -0.04 2.98 2.03 1iehA1 TYR 32 HD2 -0.25 -0.01 -0.00 -0.04 7.15 6.84 1iehA1 TYR 32 HE2 -0.04 0.00 -0.01 -0.04 6.85 6.76 1iehA1 HIS 33 H 0.03 0.15 0.22 -0.55 8.41 8.26 1iehA1 HIS 33 HA -0.01 0.26 0.81 -0.75 4.63 4.94 1iehA1 HIS 33 HB2 0.03 -0.11 0.18 -0.04 3.26 3.33 1iehA1 HIS 33 HB3 -0.05 0.09 0.12 -0.04 3.20 3.32 1iehA1 HIS 33 HD2 -0.04 0.01 0.01 -0.04 6.97 6.91 1iehA1 HIS 33 HE1 -0.14 0.01 0.07 -0.04 7.75 7.66 1iehA1 MET 34 H 0.08 0.41 0.34 -0.55 8.47 8.75 1iehA1 MET 34 HA 0.03 0.24 1.02 -0.75 4.52 5.05 1iehA1 MET 34 HB2 -0.00 0.04 -0.03 -0.04 2.15 2.11 1iehA1 MET 34 HB3 -0.00 -0.02 -0.01 -0.04 2.03 1.96 1iehA1 MET 34 HG2 0.04 0.10 -0.36 -0.04 2.63 2.37 1iehA1 MET 34 HG3 -0.53 -0.05 -0.23 -0.04 2.56 1.71 1iehA1 MET 34 HE3 -0.22 -0.01 -0.20 -0.04 2.10 1.62 1iehA1 ALA 35 H -0.03 0.39 0.37 -0.55 8.40 8.58 1iehA1 ALA 35 HA 0.23 0.14 0.77 -0.75 4.34 4.72 1iehA1 ALA 35 HB3 0.45 -0.01 -0.07 -0.04 1.41 1.74 1iehA1 TRP 36 H 0.35 0.70 0.32 -0.55 7.97 8.79 1iehA1 TRP 36 HA 0.10 0.29 1.10 -0.75 4.62 5.35 1iehA1 TRP 36 HB2 0.01 -0.04 0.11 -0.04 3.23 3.27 1iehA1 TRP 36 HB3 0.03 0.02 -0.02 -0.04 3.23 3.21 1iehA1 TRP 36 HD1 0.07 -0.02 -0.20 -0.04 7.22 7.03 1iehA1 TRP 36 HE1 0.05 0.01 -0.84 -0.04 10.20 9.38 1iehA1 TRP 36 HE3 0.12 0.14 -0.03 -0.04 7.59 7.78 1iehA1 TRP 36 HZ2 -0.07 0.11 -0.27 -0.04 7.44 7.17 1iehA1 TRP 36 HZ3 0.02 -0.04 -0.62 -0.04 7.13 6.45 1iehA1 TRP 36 HH2 -0.04 0.06 -0.26 -0.04 7.19 6.91 1iehA1 VAL 37 H 0.27 0.66 0.32 -0.55 8.24 8.94 1iehA1 VAL 37 HA 0.12 0.18 1.08 -0.75 4.13 4.76 1iehA1 VAL 37 HB 0.13 0.01 -0.05 -0.04 2.12 2.16 1iehA1 VAL 37 HG13 0.18 -0.04 -0.32 -0.04 0.97 0.75 1iehA1 VAL 37 HG23 0.17 -0.03 -0.16 -0.04 0.95 0.89 1iehA1 ARG 38 H -0.04 0.44 0.39 -0.55 8.46 8.70 1iehA1 ARG 38 HA -0.48 0.38 0.90 -0.75 4.34 4.39 1iehA1 ARG 38 HB2 -2.35 0.04 -0.14 -0.04 1.90 -0.59 1iehA1 ARG 38 HB3 -0.55 -0.03 -0.11 -0.04 1.80 1.08 1iehA1 ARG 38 HG2 -0.24 -0.08 -0.59 -0.04 1.67 0.72 1iehA1 ARG 38 HG3 -0.50 -0.00 -0.26 -0.04 1.67 0.86 1iehA1 ARG 38 HD2 -0.05 0.19 -0.23 -0.04 3.22 3.09 1iehA1 ARG 38 HD3 -0.21 -0.04 -0.20 -0.04 3.22 2.73 1iehA1 GLN 39 H -0.18 0.49 0.20 -0.55 8.47 8.43 1iehA1 GLN 39 HA 0.00 -0.01 0.84 -0.75 4.36 4.44 1iehA1 GLN 39 HB2 0.14 -0.05 -0.09 -0.04 2.15 2.10 1iehA1 GLN 39 HB3 0.24 0.02 0.10 -0.04 2.02 2.34 1iehA1 GLN 39 HG2 0.08 -0.04 -0.18 -0.04 2.40 2.22 1iehA1 GLN 39 HG3 0.04 -0.00 -0.17 -0.04 2.39 2.22 1iehA1 GLN 39 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1iehA1 GLN 39 HE22 0.05 -0.06 0.01 -0.04 7.69 7.64 1iehA1 ALA 40 H -0.01 0.06 0.00 -0.55 8.40 7.90 1iehA1 ALA 40 HA 0.01 0.12 0.57 -0.75 4.34 4.29 1iehA1 ALA 40 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1iehA1 PRO 41 HA 0.03 0.01 0.33 -0.51 4.44 4.29 1iehA1 PRO 41 HB2 0.02 -0.00 0.19 -0.04 2.28 2.44 1iehA1 PRO 41 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1iehA1 PRO 41 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 1iehA1 PRO 41 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1iehA1 PRO 41 HD2 0.02 0.14 0.23 -0.04 3.68 4.03 1iehA1 PRO 41 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 1iehA1 GLY 42 H 0.03 0.11 0.12 -0.55 8.43 8.13 1iehA1 GLY 42 HA2 0.02 -0.02 0.39 -0.51 4.01 3.90 1iehA1 GLY 42 HA3 0.02 0.05 0.78 -0.51 4.01 4.35 1iehA1 LYS 43 H 0.02 0.19 0.05 -0.55 8.42 8.12 1iehA1 LYS 43 HA 0.01 0.01 0.28 -0.75 4.32 3.87 1iehA1 LYS 43 HB2 0.02 0.16 -0.28 -0.04 1.87 1.73 1iehA1 LYS 43 HB3 0.02 -0.13 0.12 -0.04 1.79 1.76 1iehA1 LYS 43 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1iehA1 LYS 43 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 1iehA1 LYS 43 HD2 0.01 0.08 -0.04 -0.04 1.69 1.71 1iehA1 LYS 43 HD3 0.01 -0.24 0.00 -0.04 1.68 1.41 1iehA1 LYS 43 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.87 1iehA1 LYS 43 HE3 0.02 0.03 -0.03 -0.04 2.99 2.96 1iehA1 GLY 44 H 0.01 0.04 0.14 -0.55 8.43 8.08 1iehA1 GLY 44 HA2 0.00 0.20 0.67 -0.51 4.01 4.38 1iehA1 GLY 44 HA3 0.01 -0.00 0.37 -0.51 4.01 3.87 1iehA1 LEU 45 H 0.02 0.02 0.12 -0.55 8.37 7.98 1iehA1 LEU 45 HA 0.04 0.20 0.42 -0.75 4.35 4.26 1iehA1 LEU 45 HB2 -0.03 0.01 -0.34 -0.04 1.64 1.24 1iehA1 LEU 45 HB3 -0.01 0.12 0.08 -0.04 1.64 1.79 1iehA1 LEU 45 HG 0.04 -0.12 -0.18 -0.04 1.64 1.33 1iehA1 LEU 45 HD13 0.22 0.06 -0.30 -0.04 0.93 0.87 1iehA1 LEU 45 HD23 -0.17 0.01 -0.23 -0.04 0.89 0.45 1iehA1 GLU 46 H 0.03 0.31 0.33 -0.55 8.60 8.72 1iehA1 GLU 46 HA 0.09 0.18 0.80 -0.75 4.29 4.62 1iehA1 GLU 46 HB2 0.04 0.08 -0.10 -0.04 2.09 2.07 1iehA1 GLU 46 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1iehA1 GLU 46 HG2 0.01 -0.03 -0.17 -0.04 2.34 2.12 1iehA1 GLU 46 HG3 0.03 0.02 -0.66 -0.04 2.34 1.69 1iehA1 TRP 47 H 0.29 0.23 0.08 -0.55 7.97 8.02 1iehA1 TRP 47 HA 0.06 0.02 0.51 -0.75 4.62 4.46 1iehA1 TRP 47 HB2 0.07 -0.06 -0.06 -0.04 3.23 3.15 1iehA1 TRP 47 HB3 0.08 0.06 0.10 -0.04 3.23 3.42 1iehA1 TRP 47 HD1 0.13 -0.08 -0.26 -0.04 7.22 6.98 1iehA1 TRP 47 HE1 -0.02 0.07 -1.33 -0.04 10.20 8.88 1iehA1 TRP 47 HE3 0.10 0.01 -0.08 -0.04 7.59 7.58 1iehA1 TRP 47 HZ2 -0.01 0.18 -0.33 -0.04 7.44 7.23 1iehA1 TRP 47 HZ3 0.10 0.05 -0.20 -0.04 7.13 7.04 1iehA1 TRP 47 HH2 0.13 -0.01 -0.36 -0.04 7.19 6.91 1iehA1 VAL 48 H -0.09 0.52 0.48 -0.55 8.24 8.59 1iehA1 VAL 48 HA -0.30 0.02 0.56 -0.75 4.13 3.66 1iehA1 VAL 48 HB -0.05 0.26 0.17 -0.04 2.12 2.46 1iehA1 VAL 48 HG13 0.03 -0.03 -0.23 -0.04 0.97 0.70 1iehA1 VAL 48 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.67 1iehA1 SER 49 H -0.26 0.36 0.26 -0.55 8.46 8.27 1iehA1 SER 49 HA -0.80 0.23 0.95 -0.75 4.49 4.12 1iehA1 SER 49 HB2 -0.08 -0.07 -0.06 -0.04 3.95 3.70 1iehA1 SER 49 HB3 -1.10 0.09 0.07 -0.04 3.93 2.95 1iehA1 THR 50 H 0.00 0.69 0.36 -0.55 8.28 8.79 1iehA1 THR 50 HA 0.30 0.15 1.03 -0.75 4.39 5.11 1iehA1 THR 50 HB 0.65 -0.04 -0.18 -0.04 4.32 4.71 1iehA1 THR 50 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 1iehA1 ILE 51 H 0.13 0.47 0.27 -0.55 8.25 8.57 1iehA1 ILE 51 HA 0.10 0.20 1.00 -0.75 4.18 4.73 1iehA1 ILE 51 HB 0.14 0.00 -0.15 -0.04 1.89 1.85 1iehA1 ILE 51 HG12 0.13 -0.04 -0.27 -0.04 1.49 1.28 1iehA1 ILE 51 HG13 0.10 -0.01 -0.01 -0.04 1.21 1.24 1iehA1 ILE 51 HG23 0.19 -0.02 -0.10 -0.04 0.93 0.95 1iehA1 ILE 51 HD13 0.12 0.02 -0.03 -0.04 0.88 0.94 1iehA1 ASN 52 H 0.08 0.27 0.03 -0.55 8.53 8.37 1iehA1 ASN 52 HA 0.09 0.19 0.89 -0.75 4.76 5.17 1iehA1 ASN 52 HB2 0.21 0.00 -0.00 -0.04 2.88 3.05 1iehA1 ASN 52 HB3 0.10 0.14 0.11 -0.04 2.79 3.10 1iehA1 ASN 52 HD21 0.18 -0.01 0.01 -0.04 7.03 7.17 1iehA1 ASN 52 HD22 0.07 0.01 -0.00 -0.04 7.74 7.78 1iehA1 PRO 53 HA 0.04 0.03 0.39 -0.51 4.44 4.39 1iehA1 PRO 53 HB2 -0.04 0.11 -0.42 -0.04 2.28 1.89 1iehA1 PRO 53 HB3 -0.00 0.22 0.01 -0.04 2.02 2.20 1iehA1 PRO 53 HG2 -0.20 0.02 -0.08 -0.04 2.03 1.74 1iehA1 PRO 53 HG3 -0.32 0.05 -0.51 -0.04 2.03 1.20 1iehA1 PRO 53 HD2 -0.11 0.04 0.12 -0.04 3.68 3.69 1iehA1 PRO 53 HD3 -0.14 0.23 0.05 -0.04 3.65 3.75 1iehA1 GLY 54 H 0.03 0.16 0.06 -0.55 8.43 8.13 1iehA1 GLY 54 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 1iehA1 GLY 54 HA3 0.01 0.15 0.88 -0.51 4.01 4.54 1iehA1 ASP 55 H 0.02 0.20 0.02 -0.55 8.40 8.09 1iehA1 ASP 55 HA 0.02 0.09 0.42 -0.75 4.63 4.40 1iehA1 ASP 55 HB2 0.03 0.02 0.16 -0.04 2.71 2.87 1iehA1 ASP 55 HB3 0.02 -0.05 0.02 -0.04 2.70 2.64 1iehA1 GLY 56 H 0.03 -0.02 -0.07 -0.55 8.43 7.82 1iehA1 GLY 56 HA2 0.03 0.13 0.19 -0.51 4.01 3.86 1iehA1 GLY 56 HA3 0.02 0.22 0.84 -0.51 4.01 4.57 1iehA1 SER 57 H 0.01 -0.13 0.07 -0.55 8.46 7.87 1iehA1 SER 57 HA -0.12 0.04 0.40 -0.75 4.49 4.06 1iehA1 SER 57 HB2 0.06 -0.05 0.15 -0.04 3.95 4.06 1iehA1 SER 57 HB3 -0.17 0.07 -0.02 -0.04 3.93 3.78 1iehA1 THR 58 H -0.19 0.12 0.32 -0.55 8.28 7.97 1iehA1 THR 58 HA -0.08 0.22 1.07 -0.75 4.39 4.84 1iehA1 THR 58 HB 0.29 -0.05 0.00 -0.04 4.32 4.52 1iehA1 THR 58 HG23 0.11 0.03 0.10 -0.04 1.22 1.42 1iehA1 TYR 59 H 0.16 0.61 0.36 -0.55 8.29 8.87 1iehA1 TYR 59 HA 0.31 0.13 0.92 -0.75 4.56 5.17 1iehA1 TYR 59 HB2 0.33 -0.04 -0.00 -0.04 3.06 3.31 1iehA1 TYR 59 HB3 0.35 0.03 0.05 -0.04 2.98 3.38 1iehA1 TYR 59 HD2 0.06 0.01 -0.09 -0.04 7.15 7.09 1iehA1 TYR 59 HE2 0.02 0.01 -0.12 -0.04 6.85 6.72 1iehA1 TYR 60 H 0.46 0.19 0.23 -0.55 8.29 8.61 1iehA1 TYR 60 HA -0.47 0.27 1.01 -0.75 4.56 4.62 1iehA1 TYR 60 HB2 -0.02 -0.06 0.10 -0.04 3.06 3.04 1iehA1 TYR 60 HB3 -0.14 -0.10 0.03 -0.04 2.98 2.72 1iehA1 TYR 60 HD2 0.02 -0.08 -0.32 -0.04 7.15 6.73 1iehA1 TYR 60 HE2 0.05 0.06 -0.08 -0.04 6.85 6.84 1iehA1 ALA 61 H -0.43 0.61 0.23 -0.55 8.40 8.26 1iehA1 ALA 61 HA -0.08 0.17 0.50 -0.75 4.34 4.17 1iehA1 ALA 61 HB3 -0.18 0.02 0.21 -0.04 1.41 1.42 1iehA1 ASP 62 H 0.06 0.06 -1.02 -0.55 8.40 6.95 1iehA1 ASP 62 HA 0.06 0.05 0.37 -0.75 4.63 4.35 1iehA1 ASP 62 HB2 0.09 0.07 -0.34 -0.04 2.71 2.48 1iehA1 ASP 62 HB3 0.05 0.07 0.24 -0.04 2.70 3.01 1iehA1 SER 63 H 0.03 0.77 -0.21 -0.55 8.46 8.50 1iehA1 SER 63 HA 0.00 0.14 0.50 -0.75 4.49 4.38 1iehA1 SER 63 HB2 0.03 0.06 0.12 -0.04 3.95 4.12 1iehA1 SER 63 HB3 0.03 0.01 0.03 -0.04 3.93 3.96 1iehA1 VAL 64 H 0.02 -0.13 -0.99 -0.55 8.24 6.59 1iehA1 VAL 64 HA 0.01 0.22 0.65 -0.75 4.13 4.26 1iehA1 VAL 64 HB 0.38 -0.04 0.09 -0.04 2.12 2.50 1iehA1 VAL 64 HG13 0.27 0.08 -0.25 -0.04 0.97 1.03 1iehA1 VAL 64 HG23 0.03 0.07 -0.05 -0.04 0.95 0.96 1iehA1 LYS 65 H -0.03 0.13 -0.11 -0.55 8.42 7.85 1iehA1 LYS 65 HA -0.86 0.09 0.42 -0.75 4.32 3.23 1iehA1 LYS 65 HB2 -0.06 -0.12 0.17 -0.04 1.87 1.83 1iehA1 LYS 65 HB3 -0.12 0.07 0.12 -0.04 1.79 1.82 1iehA1 LYS 65 HG2 -0.12 0.03 0.00 -0.04 1.46 1.34 1iehA1 LYS 65 HG3 -0.38 0.06 -0.01 -0.04 1.46 1.10 1iehA1 LYS 65 HD2 -0.23 0.04 0.01 -0.04 1.69 1.47 1iehA1 LYS 65 HD3 0.07 -0.16 0.08 -0.04 1.68 1.63 1iehA1 LYS 65 HE2 0.12 -0.02 0.08 -0.04 2.99 3.13 1iehA1 LYS 65 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 1iehA1 GLY 66 H -0.13 0.08 -0.27 -0.55 8.43 7.56 1iehA1 GLY 66 HA2 -0.17 0.24 0.73 -0.51 4.01 4.30 1iehA1 GLY 66 HA3 -0.12 -0.00 0.25 -0.51 4.01 3.63 1iehA1 ARG 67 H -0.14 0.24 -0.72 -0.55 8.46 7.29 1iehA1 ARG 67 HA -0.24 0.24 0.85 -0.75 4.34 4.44 1iehA1 ARG 67 HB2 -0.18 -0.01 -0.08 -0.04 1.90 1.59 1iehA1 ARG 67 HB3 -0.21 -0.14 0.20 -0.04 1.80 1.60 1iehA1 ARG 67 HG2 -0.87 -0.13 -0.07 -0.04 1.67 0.56 1iehA1 ARG 67 HG3 -0.75 0.19 -0.07 -0.04 1.67 1.00 1iehA1 ARG 67 HD2 -0.27 -0.02 -0.00 -0.04 3.22 2.89 1iehA1 ARG 67 HD3 -0.21 0.04 0.04 -0.04 3.22 3.05 1iehA1 PHE 68 H 0.04 0.30 0.20 -0.55 8.34 8.32 1iehA1 PHE 68 HA -0.04 0.40 1.01 -0.75 4.62 5.24 1iehA1 PHE 68 HB2 0.08 -0.02 -0.00 -0.04 3.15 3.17 1iehA1 PHE 68 HB3 -0.03 -0.06 -0.07 -0.04 3.06 2.86 1iehA1 PHE 68 HD2 -0.06 0.03 -0.11 -0.04 7.28 7.10 1iehA1 PHE 68 HE2 -0.06 -0.02 -0.12 -0.04 7.38 7.14 1iehA1 PHE 68 HZ 0.07 -0.11 -0.11 -0.04 7.32 7.12 1iehA1 THR 69 H 0.17 0.29 0.26 -0.55 8.28 8.45 1iehA1 THR 69 HA 0.27 0.23 0.95 -0.75 4.39 5.09 1iehA1 THR 69 HB 0.07 -0.13 0.17 -0.04 4.32 4.39 1iehA1 THR 69 HG23 0.10 0.00 -0.20 -0.04 1.22 1.07 1iehA1 ILE 70 H 0.34 0.24 0.08 -0.55 8.25 8.35 1iehA1 ILE 70 HA 0.22 0.26 0.94 -0.75 4.18 4.85 1iehA1 ILE 70 HB 0.09 -0.06 -0.08 -0.04 1.89 1.80 1iehA1 ILE 70 HG12 0.30 0.10 -0.30 -0.04 1.49 1.55 1iehA1 ILE 70 HG13 0.53 -0.02 -0.15 -0.04 1.21 1.52 1iehA1 ILE 70 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1iehA1 ILE 70 HD13 0.17 0.02 -0.45 -0.04 0.88 0.58 1iehA1 SER 71 H 0.26 0.73 0.32 -0.55 8.46 9.22 1iehA1 SER 71 HA 0.16 0.16 0.71 -0.75 4.49 4.77 1iehA1 SER 71 HB2 0.12 -0.01 -0.15 -0.04 3.95 3.86 1iehA1 SER 71 HB3 0.08 -0.01 0.00 -0.04 3.93 3.96 1iehA1 ARG 72 H 0.12 0.30 0.19 -0.55 8.46 8.51 1iehA1 ARG 72 HA 0.17 0.05 0.60 -0.75 4.34 4.40 1iehA1 ARG 72 HB2 -0.08 -0.01 0.13 -0.04 1.90 1.89 1iehA1 ARG 72 HB3 0.14 0.07 0.26 -0.04 1.80 2.23 1iehA1 ARG 72 HG2 0.36 0.03 -0.27 -0.04 1.67 1.74 1iehA1 ARG 72 HG3 0.20 -0.09 -0.20 -0.04 1.67 1.53 1iehA1 ARG 72 HD2 0.43 -0.05 -0.21 -0.04 3.22 3.35 1iehA1 ARG 72 HD3 0.37 0.10 -0.21 -0.04 3.22 3.44 1iehA1 ASP 73 H -0.12 0.26 0.21 -0.55 8.40 8.20 1iehA1 ASP 73 HA -0.01 0.24 0.86 -0.75 4.63 4.97 1iehA1 ASP 73 HB2 -0.04 0.09 -0.01 -0.04 2.71 2.71 1iehA1 ASP 73 HB3 -0.05 -0.16 -0.06 -0.04 2.70 2.40 1iehA1 ASN 74 H 0.03 0.28 0.15 -0.55 8.53 8.44 1iehA1 ASN 74 HA 0.11 0.01 0.52 -0.75 4.76 4.65 1iehA1 ASN 74 HB2 0.04 0.05 0.10 -0.04 2.88 3.03 1iehA1 ASN 74 HB3 0.06 0.04 0.20 -0.04 2.79 3.05 1iehA1 ASN 74 HD21 0.04 0.03 0.07 -0.04 7.03 7.13 1iehA1 ASN 74 HD22 0.05 0.07 0.04 -0.04 7.74 7.86 1iehA1 ALA 75 H 0.02 -0.02 -0.70 -0.55 8.40 7.15 1iehA1 ALA 75 HA 0.06 0.09 0.50 -0.75 4.34 4.23 1iehA1 ALA 75 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1iehA1 LYS 76 H 0.02 -0.18 0.12 -0.55 8.42 7.82 1iehA1 LYS 76 HA 0.01 0.18 0.45 -0.75 4.32 4.21 1iehA1 LYS 76 HB2 -0.01 0.06 -0.34 -0.04 1.87 1.54 1iehA1 LYS 76 HB3 -0.03 -0.09 -0.12 -0.04 1.79 1.52 1iehA1 LYS 76 HG2 0.02 0.05 0.09 -0.04 1.46 1.58 1iehA1 LYS 76 HG3 0.02 0.07 0.09 -0.04 1.46 1.60 1iehA1 LYS 76 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1iehA1 LYS 76 HD3 0.11 -0.08 -0.11 -0.04 1.68 1.56 1iehA1 LYS 76 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1iehA1 LYS 76 HE3 0.18 -0.01 -0.06 -0.04 2.99 3.06 1iehA1 ASN 77 H -0.03 -0.24 0.20 -0.55 8.53 7.92 1iehA1 ASN 77 HA 0.16 -0.06 0.43 -0.75 4.76 4.53 1iehA1 ASN 77 HB2 0.04 0.00 -0.35 -0.04 2.88 2.53 1iehA1 ASN 77 HB3 0.05 0.19 0.37 -0.04 2.79 3.35 1iehA1 ASN 77 HD21 0.03 0.27 0.10 -0.04 7.03 7.38 1iehA1 ASN 77 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 1iehA1 THR 78 H -1.09 0.11 0.16 -0.55 8.28 6.91 1iehA1 THR 78 HA -0.16 0.26 0.75 -0.75 4.39 4.49 1iehA1 THR 78 HB -0.04 -0.04 -0.18 -0.04 4.32 4.02 1iehA1 THR 78 HG23 -0.14 0.02 -0.07 -0.04 1.22 0.99 1iehA1 LEU 79 H -0.10 0.47 0.28 -0.55 8.37 8.47 1iehA1 LEU 79 HA 0.19 0.20 1.09 -0.75 4.35 5.08 1iehA1 LEU 79 HB2 0.46 -0.05 -0.05 -0.04 1.64 1.96 1iehA1 LEU 79 HB3 -0.17 -0.06 0.15 -0.04 1.64 1.51 1iehA1 LEU 79 HG 0.23 0.07 -0.23 -0.04 1.64 1.67 1iehA1 LEU 79 HD13 0.38 0.03 -0.09 -0.04 0.93 1.21 1iehA1 LEU 79 HD23 -0.34 -0.03 -0.22 -0.04 0.89 0.25 1iehA1 TYR 80 H 0.48 0.54 0.34 -0.55 8.29 9.10 1iehA1 TYR 80 HA 0.27 0.31 1.12 -0.75 4.56 5.51 1iehA1 TYR 80 HB2 0.09 -0.03 -0.04 -0.04 3.06 3.03 1iehA1 TYR 80 HB3 0.05 0.04 0.03 -0.04 2.98 3.05 1iehA1 TYR 80 HD2 0.02 0.04 -0.16 -0.04 7.15 7.01 1iehA1 TYR 80 HE2 -0.02 -0.01 -0.15 -0.04 6.85 6.63 1iehA1 LEU 81 H -0.02 0.59 0.35 -0.55 8.37 8.75 1iehA1 LEU 81 HA -0.02 0.53 0.96 -0.75 4.35 5.07 1iehA1 LEU 81 HB2 -1.10 0.00 -0.24 -0.04 1.64 0.26 1iehA1 LEU 81 HB3 -1.11 -0.06 -0.05 -0.04 1.64 0.38 1iehA1 LEU 81 HG -0.17 -0.00 -0.23 -0.04 1.64 1.20 1iehA1 LEU 81 HD13 0.01 -0.06 -0.38 -0.04 0.93 0.46 1iehA1 LEU 81 HD23 -0.87 -0.02 -0.20 -0.04 0.89 -0.24 1iehA1 GLN 82 H 0.02 0.44 0.34 -0.55 8.47 8.72 1iehA1 GLN 82 HA -0.03 0.25 1.02 -0.75 4.36 4.85 1iehA1 GLN 82 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1iehA1 GLN 82 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 1iehA1 GLN 82 HG2 -0.01 0.02 -0.07 -0.04 2.40 2.30 1iehA1 GLN 82 HG3 -0.02 -0.01 -0.10 -0.04 2.39 2.23 1iehA1 GLN 82 HE21 -0.02 -0.01 -0.17 -0.04 6.97 6.73 1iehA1 GLN 82 HE22 -0.00 -0.01 -0.11 -0.04 7.69 7.52 1iehA1 MET 83 H -0.03 0.71 0.31 -0.55 8.47 8.91 1iehA1 MET 83 HA 0.22 0.17 0.76 -0.75 4.52 4.92 1iehA1 MET 83 HB2 -0.02 -0.16 0.24 -0.04 2.15 2.17 1iehA1 MET 83 HB3 0.24 -0.01 -0.02 -0.04 2.03 2.19 1iehA1 MET 83 HG2 -0.15 -0.01 -0.21 -0.04 2.63 2.21 1iehA1 MET 83 HG3 -0.18 0.27 0.03 -0.04 2.56 2.63 1iehA1 MET 83 HE3 -1.58 0.01 -0.13 -0.04 2.10 0.35 1iehA1 ASN 84 H -0.20 0.52 0.15 -0.55 8.53 8.46 1iehA1 ASN 84 HA -0.09 0.27 0.93 -0.75 4.76 5.11 1iehA1 ASN 84 HB2 -0.10 0.06 -0.02 -0.04 2.88 2.77 1iehA1 ASN 84 HB3 -0.07 0.02 0.07 -0.04 2.79 2.77 1iehA1 ASN 84 HD21 -0.05 -0.10 -0.14 -0.04 7.03 6.70 1iehA1 ASN 84 HD22 -0.11 0.08 -0.09 -0.04 7.74 7.58 1iehA1 SER 85 H -0.09 0.26 0.12 -0.55 8.46 8.19 1iehA1 SER 85 HA -0.09 0.03 0.38 -0.75 4.49 4.06 1iehA1 SER 85 HB2 -0.14 0.08 -0.32 -0.04 3.95 3.53 1iehA1 SER 85 HB3 -0.14 -0.01 0.28 -0.04 3.93 4.02 1iehA1 LEU 86 H -0.08 -0.05 -0.07 -0.55 8.37 7.61 1iehA1 LEU 86 HA -0.10 0.11 0.29 -0.75 4.35 3.90 1iehA1 LEU 86 HB2 -0.04 -0.24 0.05 -0.04 1.64 1.37 1iehA1 LEU 86 HB3 -0.02 -0.15 -0.03 -0.04 1.64 1.41 1iehA1 LEU 86 HG -0.02 0.02 -0.19 -0.04 1.64 1.41 1iehA1 LEU 86 HD13 -0.06 0.03 -0.36 -0.04 0.93 0.50 1iehA1 LEU 86 HD23 -0.06 0.05 -0.14 -0.04 0.89 0.71 1iehA1 LYS 87 H -0.01 -0.14 0.10 -0.55 8.42 7.81 1iehA1 LYS 87 HA -0.02 0.17 0.45 -0.75 4.32 4.17 1iehA1 LYS 87 HB2 -0.01 0.04 0.17 -0.04 1.87 2.02 1iehA1 LYS 87 HB3 -0.04 0.23 -0.12 -0.04 1.79 1.83 1iehA1 LYS 87 HG2 -0.02 -0.26 -0.03 -0.04 1.46 1.11 1iehA1 LYS 87 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1iehA1 LYS 87 HD2 -0.05 0.10 -0.12 -0.04 1.69 1.58 1iehA1 LYS 87 HD3 -0.08 0.06 -0.04 -0.04 1.68 1.58 1iehA1 LYS 87 HE2 -0.04 0.05 -0.01 -0.04 2.99 2.95 1iehA1 LYS 87 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1iehA1 SER 88 H 0.00 0.09 0.05 -0.55 8.46 8.06 1iehA1 SER 88 HA 0.02 0.03 0.33 -0.75 4.49 4.12 1iehA1 SER 88 HB2 0.01 0.25 0.05 -0.04 3.95 4.23 1iehA1 SER 88 HB3 0.01 0.04 0.19 -0.04 3.93 4.14 1iehA1 GLU 89 H 0.03 -0.27 -0.71 -0.55 8.60 7.11 1iehA1 GLU 89 HA 0.05 0.29 0.76 -0.75 4.29 4.64 1iehA1 GLU 89 HB2 0.04 0.13 -0.04 -0.04 2.09 2.17 1iehA1 GLU 89 HB3 0.05 -0.11 -0.02 -0.04 1.99 1.88 1iehA1 GLU 89 HG2 0.09 0.05 -0.11 -0.04 2.34 2.32 1iehA1 GLU 89 HG3 0.15 -0.02 -0.43 -0.04 2.34 2.00 1iehA1 ASP 90 H 0.11 -0.15 -0.03 -0.55 8.40 7.78 1iehA1 ASP 90 HA 0.46 0.12 0.20 -0.75 4.63 4.66 1iehA1 ASP 90 HB2 0.31 0.07 -0.05 -0.04 2.71 3.00 1iehA1 ASP 90 HB3 0.12 -0.14 -0.09 -0.04 2.70 2.54 1iehA1 THR 91 H 0.09 -0.14 -0.82 -0.55 8.28 6.86 1iehA1 THR 91 HA 0.07 0.14 0.28 -0.75 4.39 4.13 1iehA1 THR 91 HB 0.05 0.16 0.05 -0.04 4.32 4.54 1iehA1 THR 91 HG23 0.03 0.03 0.06 -0.04 1.22 1.30 1iehA1 ALA 92 H 0.14 0.46 0.46 -0.55 8.40 8.91 1iehA1 ALA 92 HA 0.03 0.04 0.38 -0.75 4.34 4.04 1iehA1 ALA 92 HB3 -0.03 -0.05 -0.29 -0.04 1.41 1.00 1iehA1 VAL 93 H -0.05 0.37 0.10 -0.55 8.24 8.11 1iehA1 VAL 93 HA -0.02 0.41 1.13 -0.75 4.13 4.89 1iehA1 VAL 93 HB -0.03 -0.01 0.09 -0.04 2.12 2.13 1iehA1 VAL 93 HG13 -0.30 0.04 -0.29 -0.04 0.97 0.38 1iehA1 VAL 93 HG23 0.04 0.04 -0.12 -0.04 0.95 0.86 1iehA1 TYR 94 H 0.03 0.43 0.29 -0.55 8.29 8.49 1iehA1 TYR 94 HA -0.13 0.34 1.14 -0.75 4.56 5.16 1iehA1 TYR 94 HB2 -0.15 -0.07 0.07 -0.04 3.06 2.87 1iehA1 TYR 94 HB3 0.19 0.02 0.01 -0.04 2.98 3.16 1iehA1 TYR 94 HD2 -0.22 0.00 -0.23 -0.04 7.15 6.66 1iehA1 TYR 94 HE2 -0.51 0.17 -0.14 -0.04 6.85 6.33 1iehA1 TYR 95 H 0.33 0.61 0.27 -0.55 8.29 8.95 1iehA1 TYR 95 HA 0.09 0.06 0.76 -0.75 4.56 4.72 1iehA1 TYR 95 HB2 -0.05 -0.03 -0.18 -0.04 3.06 2.76 1iehA1 TYR 95 HB3 -0.03 -0.10 -0.01 -0.04 2.98 2.80 1iehA1 TYR 95 HD2 0.03 -0.08 -0.42 -0.04 7.15 6.63 1iehA1 TYR 95 HE2 0.01 0.08 -0.22 -0.04 6.85 6.68 1iehA1 CYS 96 H -0.16 0.11 0.15 -0.55 8.50 8.05 1iehA1 CYS 96 HA -0.52 0.46 1.20 -0.75 4.58 4.96 1iehA1 CYS 96 HB2 -0.63 0.08 0.06 -0.04 2.97 2.43 1iehA1 CYS 96 HB3 -1.27 0.00 -0.08 -0.04 2.97 1.58 1iehA1 ALA 97 H -0.25 0.56 0.33 -0.55 8.40 8.49 1iehA1 ALA 97 HA -0.63 0.16 0.68 -0.75 4.34 3.80 1iehA1 ALA 97 HB3 -0.76 0.06 0.01 -0.04 1.41 0.67 1iehA1 LYS 98 H -1.03 0.13 0.14 -0.55 8.42 7.11 1iehA1 LYS 98 HA 0.01 0.33 0.89 -0.75 4.32 4.80 1iehA1 LYS 98 HB2 0.31 -0.04 0.03 -0.04 1.87 2.12 1iehA1 LYS 98 HB3 0.48 -0.04 0.08 -0.04 1.79 2.26 1iehA1 LYS 98 HG2 0.11 0.13 -0.28 -0.04 1.46 1.37 1iehA1 LYS 98 HG3 0.02 0.03 0.10 -0.04 1.46 1.57 1iehA1 LYS 98 HD2 0.30 -0.03 -0.11 -0.04 1.69 1.81 1iehA1 LYS 98 HD3 0.19 0.03 -0.04 -0.04 1.68 1.83 1iehA1 LYS 98 HE2 -0.38 -0.03 -0.05 -0.04 2.99 2.49 1iehA1 LYS 98 HE3 0.41 -0.05 -0.06 -0.04 2.99 3.24 1iehA1 TYR 99 H 0.14 0.50 0.03 -0.55 8.29 8.41 1iehA1 TYR 99 HA -0.17 0.10 0.53 -0.75 4.56 4.26 1iehA1 TYR 99 HB2 -0.08 0.01 -0.14 -0.04 3.06 2.81 1iehA1 TYR 99 HB3 -0.23 0.01 -0.09 -0.04 2.98 2.62 1iehA1 TYR 99 HD2 -0.27 -0.02 -0.32 -0.04 7.15 6.49 1iehA1 TYR 99 HE2 -0.80 0.04 -0.28 -0.04 6.85 5.77 1iehA1 SER 100 H -0.36 0.22 0.02 -0.55 8.46 7.79 1iehA1 SER 100 HA -0.10 0.18 0.70 -0.75 4.49 4.52 1iehA1 SER 100 HB2 -0.04 0.02 0.03 -0.04 3.95 3.91 1iehA1 SER 100 HB3 -0.04 0.01 0.18 -0.04 3.93 4.04 1iehA1 GLY 101 H -0.17 0.18 -0.16 -0.55 8.43 7.74 1iehA1 GLY 101 HA2 -0.12 0.07 0.33 -0.51 4.01 3.77 1iehA1 GLY 101 HA3 -0.16 0.19 0.88 -0.51 4.01 4.41 1iehA1 GLY 102 H -0.32 0.04 0.06 -0.55 8.43 7.66 1iehA1 GLY 102 HA2 -0.18 0.12 0.48 -0.51 4.01 3.92 1iehA1 GLY 102 HA3 -0.17 0.07 0.28 -0.51 4.01 3.68 1iehA1 ALA 103 H -0.52 -0.05 0.10 -0.55 8.40 7.39 1iehA1 ALA 103 HA -0.32 0.17 0.72 -0.75 4.34 4.15 1iehA1 ALA 103 HB3 -0.16 0.06 -0.06 -0.04 1.41 1.22 1iehA1 LEU 104 H -0.16 0.17 0.04 -0.55 8.37 7.87 1iehA1 LEU 104 HA -0.33 0.21 0.69 -0.75 4.35 4.17 1iehA1 LEU 104 HB2 -0.00 0.00 -0.08 -0.04 1.64 1.52 1iehA1 LEU 104 HB3 -0.15 -0.03 -0.24 -0.04 1.64 1.18 1iehA1 LEU 104 HG 0.13 0.02 -0.29 -0.04 1.64 1.45 1iehA1 LEU 104 HD13 0.03 -0.02 -0.26 -0.04 0.93 0.64 1iehA1 LEU 104 HD23 -0.20 0.00 -0.44 -0.04 0.89 0.22 1iehA1 ASP 105 H -0.42 0.08 0.10 -0.55 8.40 7.62 1iehA1 ASP 105 HA -0.12 0.23 0.72 -0.75 4.63 4.71 1iehA1 ASP 105 HB2 -0.13 -0.04 0.09 -0.04 2.71 2.58 1iehA1 ASP 105 HB3 0.19 0.08 -0.12 -0.04 2.70 2.82 1iehA1 ALA 106 H -0.71 -0.16 -0.04 -0.55 8.40 6.95 1iehA1 ALA 106 HA -0.44 -0.13 0.17 -0.75 4.34 3.19 1iehA1 ALA 106 HB3 -0.28 0.04 -0.18 -0.04 1.41 0.95 1iehA1 TRP 107 H -0.28 0.13 0.18 -0.55 7.97 7.45 1iehA1 TRP 107 HA -0.06 0.33 0.91 -0.75 4.62 5.05 1iehA1 TRP 107 HB2 -0.04 -0.18 0.15 -0.04 3.23 3.12 1iehA1 TRP 107 HB3 -0.04 0.08 0.28 -0.04 3.23 3.51 1iehA1 TRP 107 HD1 -0.05 0.25 -0.25 -0.04 7.22 7.13 1iehA1 TRP 107 HE1 -0.04 0.03 -0.10 -0.04 10.20 10.04 1iehA1 TRP 107 HE3 -0.03 -0.07 -0.11 -0.04 7.59 7.34 1iehA1 TRP 107 HZ2 -0.02 0.05 0.00 -0.04 7.44 7.43 1iehA1 TRP 107 HZ3 0.13 -0.03 -0.08 -0.04 7.13 7.12 1iehA1 TRP 107 HH2 0.03 0.03 0.01 -0.04 7.19 7.22 1iehA1 GLY 108 H 0.03 -0.15 0.07 -0.55 8.43 7.83 1iehA1 GLY 108 HA2 0.10 0.36 0.20 -0.51 4.01 4.17 1iehA1 GLY 108 HA3 0.13 -0.23 0.31 -0.51 4.01 3.72 1iehA1 GLN 109 H 0.12 -0.45 0.38 -0.55 8.47 7.97 1iehA1 GLN 109 HA 0.11 0.22 0.64 -0.75 4.36 4.58 1iehA1 GLN 109 HB2 0.09 -0.09 0.35 -0.04 2.15 2.45 1iehA1 GLN 109 HB3 0.08 0.10 0.07 -0.04 2.02 2.23 1iehA1 GLN 109 HG2 0.06 0.05 0.12 -0.04 2.40 2.60 1iehA1 GLN 109 HG3 0.05 -0.01 0.09 -0.04 2.39 2.48 1iehA1 GLN 109 HE21 0.03 -0.03 0.03 -0.04 6.97 6.96 1iehA1 GLN 109 HE22 0.03 0.00 0.03 -0.04 7.69 7.71 1iehA1 GLY 110 H 0.15 -0.03 0.10 -0.55 8.43 8.10 1iehA1 GLY 110 HA2 -0.10 0.03 0.22 -0.51 4.01 3.65 1iehA1 GLY 110 HA3 0.21 0.27 0.84 -0.51 4.01 4.82 1iehA1 THR 111 H -0.07 0.47 0.19 -0.55 8.28 8.33 1iehA1 THR 111 HA 0.02 0.10 0.75 -0.75 4.39 4.50 1iehA1 THR 111 HB 0.07 -0.05 -0.09 -0.04 4.32 4.21 1iehA1 THR 111 HG23 0.08 -0.01 0.11 -0.04 1.22 1.36 1iehA1 GLN 112 H 0.01 0.16 0.21 -0.55 8.47 8.31 1iehA1 GLN 112 HA 0.01 0.16 0.63 -0.75 4.36 4.41 1iehA1 GLN 112 HB2 0.02 0.05 0.04 -0.04 2.15 2.23 1iehA1 GLN 112 HB3 0.01 -0.03 0.19 -0.04 2.02 2.16 1iehA1 GLN 112 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.30 1iehA1 GLN 112 HG3 0.01 -0.02 -0.38 -0.04 2.39 1.96 1iehA1 GLN 112 HE21 0.02 0.02 -0.43 -0.04 6.97 6.54 1iehA1 GLN 112 HE22 0.03 -0.02 -0.17 -0.04 7.69 7.49 1iehA1 VAL 113 H 0.04 0.71 0.41 -0.55 8.24 8.85 1iehA1 VAL 113 HA -0.02 0.13 0.97 -0.75 4.13 4.45 1iehA1 VAL 113 HB 0.02 0.15 0.18 -0.04 2.12 2.43 1iehA1 VAL 113 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.69 1iehA1 VAL 113 HG23 -0.20 -0.06 -0.18 -0.04 0.95 0.48 1iehA1 THR 114 H -0.01 0.59 0.29 -0.55 8.28 8.61 1iehA1 THR 114 HA 0.03 0.09 0.87 -0.75 4.39 4.62 1iehA1 THR 114 HB 0.01 -0.00 -0.06 -0.04 4.32 4.22 1iehA1 THR 114 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1iehA1 VAL 115 H 0.02 0.23 0.13 -0.55 8.24 8.07 1iehA1 VAL 115 HA 0.00 0.28 0.97 -0.75 4.13 4.63 1iehA1 VAL 115 HB 0.01 -0.05 0.05 -0.04 2.12 2.09 1iehA1 VAL 115 HG13 -0.00 -0.01 -0.35 -0.04 0.97 0.56 1iehA1 VAL 115 HG23 0.02 -0.02 -0.32 -0.04 0.95 0.59 1iehA1 SER 116 H -0.00 0.76 0.33 -0.55 8.46 9.00 1iehA1 SER 116 HA 0.00 0.16 0.75 -0.75 4.49 4.65 1iehA1 SER 116 HB2 0.00 -0.03 -0.24 -0.04 3.95 3.64 1iehA1 SER 116 HB3 -0.00 0.02 -0.10 -0.04 3.93 3.81 1iehA1 SER 117 H -0.00 0.26 0.14 -0.55 8.46 8.31 1iehA1 SER 117 HA -0.01 0.13 0.93 -0.75 4.49 4.79 1iehA1 SER 117 HB2 -0.00 0.05 -0.00 -0.04 3.95 3.95 1iehA1 SER 117 HB3 -0.01 0.01 0.08 -0.04 3.93 3.98 1iehA1 GLN 118 H -0.01 0.15 0.11 -0.55 8.47 8.18 1iehA1 GLN 118 HA -0.01 0.00 0.34 -0.75 4.36 3.95 1iehA1 GLN 118 HB2 -0.00 0.19 -0.14 -0.04 2.15 2.16 1iehA1 GLN 118 HB3 -0.00 -0.01 0.23 -0.04 2.02 2.20 1iehA1 GLN 118 HG2 -0.01 -0.04 -0.05 -0.04 2.40 2.26 1iehA1 GLN 118 HG3 -0.00 0.04 -0.01 -0.04 2.39 2.38 1iehA1 GLN 118 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 1iehA1 GLN 118 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 1iehA1 SER 119 H -0.01 0.10 -0.21 -0.55 8.46 7.81 1iehA1 SER 119 HA -0.00 0.21 0.84 -0.75 4.49 4.78 1iehA1 SER 119 HB2 -0.00 0.03 -0.31 -0.04 3.95 3.62 1iehA1 SER 119 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 1iehA1 GLU 120 H -0.01 0.14 -0.18 -0.55 8.60 8.02 1iehA1 GLU 120 HA -0.01 0.25 0.68 -0.75 4.29 4.46 1iehA1 GLU 120 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1iehA1 GLU 120 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 1iehA1 GLU 120 HG2 -0.01 0.10 0.03 -0.04 2.34 2.42 1iehA1 GLU 120 HG3 -0.01 -0.09 -0.05 -0.04 2.34 2.14 1iehA1 GLN 121 H -0.00 -0.01 -0.42 -0.55 8.47 7.49 1iehA1 GLN 121 HA -0.00 -0.02 0.43 -0.75 4.36 4.02 1iehA1 GLN 121 HB2 -0.00 0.02 0.05 -0.04 2.15 2.17 1iehA1 GLN 121 HB3 -0.00 0.07 -0.11 -0.04 2.02 1.94 1iehA1 GLN 121 HG2 -0.00 0.01 0.03 -0.04 2.40 2.39 1iehA1 GLN 121 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.36 1iehA1 GLN 121 HE21 -0.00 -0.00 0.00 -0.04 6.97 6.93 1iehA1 GLN 121 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 1iehA1 LYS 122 H -0.00 -0.29 0.23 -0.55 8.42 7.80 1iehA1 LYS 122 HA -0.00 0.16 0.53 -0.75 4.32 4.26 1iehA1 LYS 122 HB2 -0.00 0.04 0.07 -0.04 1.87 1.94 1iehA1 LYS 122 HB3 -0.00 0.16 -0.22 -0.04 1.79 1.68 1iehA1 LYS 122 HG2 -0.00 -0.18 -0.07 -0.04 1.46 1.17 1iehA1 LYS 122 HG3 -0.00 0.04 -0.33 -0.04 1.46 1.13 1iehA1 LYS 122 HD2 -0.00 0.07 -0.09 -0.04 1.69 1.63 1iehA1 LYS 122 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.56 1iehA1 LYS 122 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1iehA1 LYS 122 HE3 -0.00 -0.10 -0.10 -0.04 2.99 2.75 1iehA1 LEU 123 H -0.00 -0.31 0.16 -0.55 8.37 7.68 1iehA1 LEU 123 HA -0.00 -0.12 0.42 -0.75 4.35 3.89 1iehA1 LEU 123 HB2 0.00 0.07 -0.45 -0.04 1.64 1.23 1iehA1 LEU 123 HB3 0.00 0.10 0.09 -0.04 1.64 1.78 1iehA1 LEU 123 HG 0.00 0.06 -0.05 -0.04 1.64 1.61 1iehA1 LEU 123 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1iehA1 LEU 123 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1iehA1 ILE 124 H 0.00 -0.06 0.11 -0.55 8.25 7.75 1iehA1 ILE 124 HA 0.00 0.36 0.83 -0.75 4.18 4.63 1iehA1 ILE 124 HB 0.00 0.17 -0.14 -0.04 1.89 1.88 1iehA1 ILE 124 HG12 0.00 -0.09 -0.31 -0.04 1.49 1.05 1iehA1 ILE 124 HG13 0.00 -0.32 -0.51 -0.04 1.21 0.35 1iehA1 ILE 124 HG23 -0.00 -0.05 0.07 -0.04 0.93 0.91 1iehA1 ILE 124 HD13 0.01 0.08 -0.20 -0.04 0.88 0.73 1iehA1 SER 125 H 0.00 -0.00 0.17 -0.55 8.46 8.08 1iehA1 SER 125 HA 0.00 -0.01 0.36 -0.75 4.49 4.08 1iehA1 SER 125 HB2 0.00 0.20 0.18 -0.04 3.95 4.29 1iehA1 SER 125 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 1iehA1 GLU 126 H 0.00 -0.24 -0.18 -0.55 8.60 7.64 1iehA1 GLU 126 HA 0.01 0.11 0.41 -0.75 4.29 4.07 1iehA1 GLU 126 HB2 0.01 0.15 -0.45 -0.04 2.09 1.75 1iehA1 GLU 126 HB3 0.02 0.04 -0.03 -0.04 1.99 1.97 1iehA1 GLU 126 HG2 0.02 -0.06 0.13 -0.04 2.34 2.39 1iehA1 GLU 126 HG3 0.01 0.14 0.13 -0.04 2.34 2.59 1iehA1 GLU 127 H 0.00 -0.19 0.05 -0.55 8.60 7.92 1iehA1 GLU 127 HA -0.00 -0.09 0.42 -0.75 4.29 3.87 1iehA1 GLU 127 HB2 -0.00 -0.01 -0.14 -0.04 2.09 1.90 1iehA1 GLU 127 HB3 0.01 0.28 0.14 -0.04 1.99 2.38 1iehA1 GLU 127 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.24 1iehA1 GLU 127 HG3 -0.01 -0.13 0.03 -0.04 2.34 2.19 1iehA1 ASP 128 H -0.00 0.05 0.11 -0.55 8.40 8.01 1iehA1 ASP 128 HA 0.01 0.15 0.37 -0.75 4.63 4.40 1iehA1 ASP 128 HB2 -0.00 0.11 0.02 -0.04 2.71 2.79 1iehA1 ASP 128 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.66 1iehA1 LEU 129 H -0.01 -0.11 -0.18 -0.55 8.37 7.53 1iehA1 LEU 129 HA -0.02 -0.01 0.25 -0.75 4.35 3.82 1iehA1 LEU 129 HB2 0.03 0.35 -0.17 -0.04 1.64 1.80 1iehA1 LEU 129 HB3 0.04 -0.41 0.20 -0.04 1.64 1.43 1iehA1 LEU 129 HG 0.00 -0.01 -0.25 -0.04 1.64 1.34 1iehA1 LEU 129 HD13 0.06 0.03 -0.10 -0.04 0.93 0.88 1iehA1 LEU 129 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 1iehA1 ASN 130 H 0.03 -0.11 0.16 -0.55 8.53 8.07 1iehA1 ASN 130 HA -0.09 0.23 0.67 -0.75 4.76 4.81 1iehA1 ASN 130 HB2 -0.14 -0.01 -0.27 -0.04 2.88 2.42 1iehA1 ASN 130 HB3 -0.50 -0.09 0.05 -0.04 2.79 2.21 1iehA1 ASN 130 HD21 -0.12 -0.01 0.01 -0.04 7.03 6.87 1iehA1 ASN 130 HD22 -0.11 0.06 0.03 -0.04 7.74 7.68 1iehA1 HIS 131 H 0.22 -0.01 0.20 -0.55 8.41 8.27 1iehA1 HIS 131 HA 0.08 0.23 0.52 -0.75 4.63 4.71 1iehA1 HIS 131 HB2 0.10 0.01 0.20 -0.04 3.26 3.53 1iehA1 HIS 131 HB3 0.07 0.19 0.04 -0.04 3.20 3.46 1iehA1 HIS 131 HD2 0.04 0.04 -0.05 -0.04 6.97 6.95 1iehA1 HIS 131 HE1 0.09 0.01 -0.06 -0.04 7.75 7.74 1iehA1 HIS 132 H 0.24 -0.02 0.18 -0.55 8.41 8.26 1iehA1 HIS 132 HA -0.03 0.21 0.65 -0.75 4.63 4.71 1iehA1 HIS 132 HB2 0.01 -0.14 0.16 -0.04 3.26 3.26 1iehA1 HIS 132 HB3 -0.14 0.06 0.11 -0.04 3.20 3.19 1iehA1 HIS 132 HD2 0.10 -0.05 -0.03 -0.04 6.97 6.94 1iehA1 HIS 132 HE1 -0.04 0.02 0.02 -0.04 7.75 7.70 1iehA1 HIS 133 H 0.01 0.11 -0.52 -0.55 8.41 7.46 1iehA1 HIS 133 HA -0.39 0.08 0.52 -0.75 4.63 4.09 1iehA1 HIS 133 HB2 -0.01 -0.06 -0.26 -0.04 3.26 2.89 1iehA1 HIS 133 HB3 -0.03 0.01 -0.09 -0.04 3.20 3.04 1iehA1 HIS 133 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 1iehA1 HIS 133 HE1 -0.04 -0.00 0.05 -0.04 7.75 7.71 1iehA1 HIS 134 H -0.29 0.14 0.06 -0.55 8.41 7.78 1iehA1 HIS 134 HA 0.09 0.26 0.80 -0.75 4.63 5.03 1iehA1 HIS 134 HB2 0.05 0.02 0.14 -0.04 3.26 3.43 1iehA1 HIS 134 HB3 0.06 0.08 0.08 -0.04 3.20 3.37 1iehA1 HIS 134 HD2 0.04 -0.01 -0.07 -0.04 6.97 6.89 1iehA1 HIS 134 HE1 -0.04 0.09 -0.05 -0.04 7.75 7.71 1iehA1 HIS 135 H -0.06 0.05 -0.09 -0.55 8.41 7.76 1iehA1 HIS 135 HA -0.14 0.05 0.17 -0.75 4.63 3.96 1iehA1 HIS 135 HB2 -0.02 -0.02 -0.29 -0.04 3.26 2.89 1iehA1 HIS 135 HB3 0.00 0.14 0.08 -0.04 3.20 3.38 1iehA1 HIS 135 HD2 -0.02 0.01 0.03 -0.04 6.97 6.95 1iehA1 HIS 135 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.67