============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 3 0.900 31.134 4.344 16.715 -99.200 -91.000 HIS 4 0.900 29.539 -2.337 24.083 -99.200 -91.000 HIS 5 0.900 23.643 2.370 20.105 -99.200 -91.000 HIS 6 0.900 22.501 -5.621 25.646 -99.200 -91.000 HIS 7 0.900 20.231 -2.033 19.721 -99.200 -91.000 HIS 8 0.900 16.750 -1.672 25.908 -99.200 -91.000 HIS 11 0.900 7.601 -2.908 22.123 -99.200 -91.000 TYR 25 0.840 15.515 -17.881 44.524 -99.200 -91.000 PHE 43 1.000 13.538 12.846 49.380 -99.200 -91.000 TRP 50 1.040 14.029 23.160 56.304 -99.200 -91.000 TRP6 50 1.020 14.675 20.973 56.940 -99.200 -91.000 TYR 53 0.840 19.397 21.943 54.080 -99.200 -91.000 PHE 64 1.000 21.042 12.006 64.374 -99.200 -91.000 TRP 72 1.040 15.672 12.418 65.371 -99.200 -91.000 TRP6 72 1.020 14.100 10.751 64.782 -99.200 -91.000 TRP 74 1.040 14.374 15.668 54.832 -99.200 -91.000 TRP6 74 1.020 15.786 13.929 54.080 -99.200 -91.000 TYR 75 0.840 15.833 10.549 57.852 -99.200 -91.000 TRP 77 1.040 7.698 16.644 55.182 -99.200 -91.000 TRP6 77 1.020 9.055 16.105 53.315 -99.200 -91.000 PHE 83 1.000 5.505 5.927 59.965 -99.200 -91.000 HIS 91 0.900 4.365 0.401 46.932 -99.200 -91.000 PHE 94 1.000 7.705 -5.147 42.282 -99.200 -91.000 HIS 115 0.900 8.170 -3.060 47.648 -99.200 -91.000 HIS 125 0.900 12.623 -2.129 54.166 -99.200 -91.000 HIS 127 0.900 20.190 1.446 50.447 -99.200 -91.000 PHE 142 1.000 11.869 2.595 69.884 -99.200 -91.000 TRP 169 1.040 21.141 8.709 57.507 -99.200 -91.000 TRP6 169 1.020 21.439 9.271 59.770 -99.200 -91.000 PHE 170 1.000 28.652 8.058 50.661 -99.200 -91.000 TYR 234 0.840 12.584 -8.856 27.361 -99.200 -91.000 HIS 250 0.900 -0.882 -9.046 29.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iciA1 GLY -10 HA2 -0.04 0.02 0.11 -0.51 4.01 3.59 1iciA1 GLY -10 HA3 0.05 -0.07 0.16 -0.51 4.01 3.63 1iciA1 SER -9 H -0.00 0.14 0.09 -0.55 8.46 8.14 1iciA1 SER -9 HA -0.23 0.15 0.50 -0.75 4.49 4.16 1iciA1 SER -9 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 1iciA1 SER -9 HB3 -0.05 -0.01 0.05 -0.04 3.93 3.88 1iciA1 HIS -8 H 0.14 0.04 -0.26 -0.55 8.41 7.79 1iciA1 HIS -8 HA 0.12 0.19 0.76 -0.75 4.63 4.95 1iciA1 HIS -8 HB2 0.05 -0.02 -0.00 -0.04 3.26 3.25 1iciA1 HIS -8 HB3 0.06 0.04 0.13 -0.04 3.20 3.38 1iciA1 HIS -8 HD2 0.05 0.02 0.02 -0.04 6.97 7.02 1iciA1 HIS -8 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 1iciA1 HIS -7 H 0.09 0.25 -0.70 -0.55 8.41 7.51 1iciA1 HIS -7 HA 0.08 0.18 0.75 -0.75 4.63 4.89 1iciA1 HIS -7 HB2 0.04 -0.10 -0.12 -0.04 3.26 3.05 1iciA1 HIS -7 HB3 -0.00 0.29 0.07 -0.04 3.20 3.51 1iciA1 HIS -7 HD2 0.06 0.03 -0.03 -0.04 6.97 6.99 1iciA1 HIS -7 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.70 1iciA1 HIS -6 H 0.21 0.03 -0.24 -0.55 8.41 7.86 1iciA1 HIS -6 HA -0.14 0.09 0.46 -0.75 4.63 4.29 1iciA1 HIS -6 HB2 0.11 -0.05 0.04 -0.04 3.26 3.33 1iciA1 HIS -6 HB3 -0.31 -0.01 -0.15 -0.04 3.20 2.69 1iciA1 HIS -6 HD2 -0.17 0.02 -0.00 -0.04 6.97 6.77 1iciA1 HIS -6 HE1 -0.03 -0.07 0.12 -0.04 7.75 7.72 1iciA1 HIS -5 H -0.11 0.21 0.25 -0.55 8.41 8.21 1iciA1 HIS -5 HA -0.05 0.10 0.81 -0.75 4.63 4.73 1iciA1 HIS -5 HB2 -0.20 0.00 0.09 -0.04 3.26 3.11 1iciA1 HIS -5 HB3 -0.14 -0.03 0.24 -0.04 3.20 3.24 1iciA1 HIS -5 HD2 -0.01 -0.08 0.04 -0.04 6.97 6.87 1iciA1 HIS -5 HE1 0.00 0.02 -0.24 -0.04 7.75 7.49 1iciA1 HIS -4 H -0.26 0.16 0.09 -0.55 8.41 7.86 1iciA1 HIS -4 HA -0.06 0.16 1.03 -0.75 4.63 5.01 1iciA1 HIS -4 HB2 -0.17 -0.01 0.05 -0.04 3.26 3.10 1iciA1 HIS -4 HB3 -0.18 0.01 -0.00 -0.04 3.20 2.98 1iciA1 HIS -4 HD2 -0.08 0.08 -0.22 -0.04 6.97 6.71 1iciA1 HIS -4 HE1 -0.25 -0.03 -0.06 -0.04 7.75 7.37 1iciA1 HIS -3 H -0.50 0.14 0.17 -0.55 8.41 7.67 1iciA1 HIS -3 HA -0.10 0.26 0.94 -0.75 4.63 4.99 1iciA1 HIS -3 HB2 -0.06 -0.10 -0.28 -0.04 3.26 2.78 1iciA1 HIS -3 HB3 0.04 0.39 -0.16 -0.04 3.20 3.43 1iciA1 HIS -3 HD2 -0.02 0.17 -0.15 -0.04 6.97 6.93 1iciA1 HIS -3 HE1 -0.02 -0.04 -0.02 -0.04 7.75 7.63 1iciA1 GLY -2 H -0.44 0.59 0.40 -0.55 8.43 8.43 1iciA1 GLY -2 HA2 -0.13 0.03 0.60 -0.51 4.01 4.01 1iciA1 GLY -2 HA3 -0.28 -0.02 0.43 -0.51 4.01 3.63 1iciA1 SER -1 H -0.18 0.06 0.22 -0.55 8.46 8.02 1iciA1 SER -1 HA 0.09 0.34 0.88 -0.75 4.49 5.05 1iciA1 SER -1 HB2 -0.11 -0.06 0.25 -0.04 3.95 3.98 1iciA1 SER -1 HB3 -0.04 0.12 0.02 -0.04 3.93 3.99 1iciA1 HIS 0 H 0.11 0.08 0.09 -0.55 8.41 8.13 1iciA1 HIS 0 HA 0.05 0.28 0.97 -0.75 4.63 5.18 1iciA1 HIS 0 HB2 0.07 -0.06 -0.09 -0.04 3.26 3.14 1iciA1 HIS 0 HB3 0.04 0.02 -0.02 -0.04 3.20 3.20 1iciA1 HIS 0 HD2 0.03 0.10 -0.05 -0.04 6.97 7.01 1iciA1 HIS 0 HE1 0.01 0.04 -0.02 -0.04 7.75 7.74 1iciA1 MET 1 H 0.11 0.21 0.03 -0.55 8.47 8.27 1iciA1 MET 1 HA -0.03 0.10 0.51 -0.75 4.52 4.35 1iciA1 MET 1 HB2 -0.03 -0.01 0.20 -0.04 2.15 2.27 1iciA1 MET 1 HB3 -0.11 0.07 0.10 -0.04 2.03 2.05 1iciA1 MET 1 HG2 -0.03 -0.06 -0.06 -0.04 2.63 2.45 1iciA1 MET 1 HG3 -0.12 0.01 -0.02 -0.04 2.56 2.40 1iciA1 MET 1 HE3 -0.30 -0.00 -0.22 -0.04 2.10 1.53 1iciA1 ASP 2 H 0.07 0.32 -0.08 -0.55 8.40 8.16 1iciA1 ASP 2 HA 0.06 0.26 0.73 -0.75 4.63 4.93 1iciA1 ASP 2 HB2 0.09 -0.06 0.18 -0.04 2.71 2.88 1iciA1 ASP 2 HB3 0.14 0.05 -0.01 -0.04 2.70 2.84 1iciA1 GLU 3 H 0.05 0.19 0.15 -0.55 8.60 8.44 1iciA1 GLU 3 HA 0.03 0.16 0.46 -0.75 4.29 4.18 1iciA1 GLU 3 HB2 0.03 0.00 0.09 -0.04 2.09 2.18 1iciA1 GLU 3 HB3 0.02 0.09 0.06 -0.04 1.99 2.13 1iciA1 GLU 3 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 1iciA1 GLU 3 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 1iciA1 LYS 4 H 0.07 0.05 -0.09 -0.55 8.42 7.90 1iciA1 LYS 4 HA 0.05 0.17 0.42 -0.75 4.32 4.20 1iciA1 LYS 4 HB2 0.10 0.03 0.08 -0.04 1.87 2.04 1iciA1 LYS 4 HB3 0.22 -0.06 0.05 -0.04 1.79 1.97 1iciA1 LYS 4 HG2 0.25 0.02 -0.17 -0.04 1.46 1.52 1iciA1 LYS 4 HG3 0.10 0.04 0.04 -0.04 1.46 1.60 1iciA1 LYS 4 HD2 0.08 -0.00 0.01 -0.04 1.69 1.73 1iciA1 LYS 4 HD3 0.12 -0.02 -0.00 -0.04 1.68 1.74 1iciA1 LYS 4 HE2 0.08 0.03 -0.01 -0.04 2.99 3.05 1iciA1 LYS 4 HE3 0.06 0.03 -0.00 -0.04 2.99 3.03 1iciA1 LEU 5 H -0.04 0.02 -0.29 -0.55 8.37 7.52 1iciA1 LEU 5 HA -0.51 0.12 0.36 -0.75 4.35 3.56 1iciA1 LEU 5 HB2 -0.88 0.01 0.09 -0.04 1.64 0.82 1iciA1 LEU 5 HB3 -0.22 0.05 0.12 -0.04 1.64 1.55 1iciA1 LEU 5 HG -0.25 0.03 -0.34 -0.04 1.64 1.04 1iciA1 LEU 5 HD13 -0.72 0.00 -0.06 -0.04 0.93 0.11 1iciA1 LEU 5 HD23 -0.19 -0.00 -0.09 -0.04 0.89 0.56 1iciA1 LEU 6 H -0.07 0.38 -0.17 -0.55 8.37 7.97 1iciA1 LEU 6 HA -0.05 0.03 0.34 -0.75 4.35 3.91 1iciA1 LEU 6 HB2 0.01 0.06 0.07 -0.04 1.64 1.73 1iciA1 LEU 6 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 1iciA1 LEU 6 HG -0.02 0.03 -0.03 -0.04 1.64 1.57 1iciA1 LEU 6 HD13 0.13 -0.01 -0.13 -0.04 0.93 0.88 1iciA1 LEU 6 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.77 1iciA1 LYS 7 H -0.01 0.39 -0.40 -0.55 8.42 7.84 1iciA1 LYS 7 HA 0.00 0.05 0.39 -0.75 4.32 4.01 1iciA1 LYS 7 HB2 0.01 0.11 0.13 -0.04 1.87 2.09 1iciA1 LYS 7 HB3 0.02 0.06 0.09 -0.04 1.79 1.92 1iciA1 LYS 7 HG2 0.02 0.02 -0.04 -0.04 1.46 1.42 1iciA1 LYS 7 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 1iciA1 LYS 7 HD2 0.02 0.00 -0.02 -0.04 1.69 1.64 1iciA1 LYS 7 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.56 1iciA1 LYS 7 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 1iciA1 LYS 7 HE3 0.03 0.04 -0.07 -0.04 2.99 2.95 1iciA1 THR 8 H -0.02 0.46 -0.19 -0.55 8.28 7.98 1iciA1 THR 8 HA 0.02 0.06 0.36 -0.75 4.39 4.07 1iciA1 THR 8 HB -0.05 0.07 0.16 -0.04 4.32 4.45 1iciA1 THR 8 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.05 1iciA1 ILE 9 H -0.05 0.40 -0.20 -0.55 8.25 7.85 1iciA1 ILE 9 HA -0.01 0.02 0.44 -0.75 4.18 3.88 1iciA1 ILE 9 HB -0.04 0.05 0.09 -0.04 1.89 1.94 1iciA1 ILE 9 HG12 -0.04 -0.04 -0.09 -0.04 1.49 1.28 1iciA1 ILE 9 HG13 -0.07 0.04 -0.06 -0.04 1.21 1.07 1iciA1 ILE 9 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.67 1iciA1 ILE 9 HD13 -0.08 -0.03 -0.13 -0.04 0.88 0.59 1iciA1 ALA 10 H -0.01 0.58 -0.03 -0.55 8.40 8.38 1iciA1 ALA 10 HA -0.01 0.05 0.41 -0.75 4.34 4.04 1iciA1 ALA 10 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.40 1iciA1 GLU 11 H 0.00 0.47 -0.26 -0.55 8.60 8.27 1iciA1 GLU 11 HA 0.01 0.18 0.71 -0.75 4.29 4.43 1iciA1 GLU 11 HB2 0.02 0.03 0.04 -0.04 2.09 2.13 1iciA1 GLU 11 HB3 0.01 -0.08 0.13 -0.04 1.99 2.00 1iciA1 GLU 11 HG2 0.01 0.00 -0.11 -0.04 2.34 2.19 1iciA1 GLU 11 HG3 0.01 0.14 0.10 -0.04 2.34 2.54 1iciA1 SER 12 H 0.01 0.23 -0.52 -0.55 8.46 7.63 1iciA1 SER 12 HA 0.03 -0.03 0.43 -0.75 4.49 4.17 1iciA1 SER 12 HB2 0.03 -0.26 0.00 -0.04 3.95 3.68 1iciA1 SER 12 HB3 0.01 0.20 0.15 -0.04 3.93 4.26 1iciA1 LYS 13 H 0.05 0.04 0.21 -0.55 8.42 8.16 1iciA1 LYS 13 HA 0.04 0.25 0.82 -0.75 4.32 4.68 1iciA1 LYS 13 HB2 0.08 -0.02 0.11 -0.04 1.87 1.99 1iciA1 LYS 13 HB3 0.07 -0.00 0.13 -0.04 1.79 1.95 1iciA1 LYS 13 HG2 0.03 0.05 0.01 -0.04 1.46 1.51 1iciA1 LYS 13 HG3 0.04 0.03 0.06 -0.04 1.46 1.55 1iciA1 LYS 13 HD2 0.04 0.00 0.05 -0.04 1.69 1.74 1iciA1 LYS 13 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 1iciA1 LYS 13 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1iciA1 LYS 13 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1iciA1 TYR 14 H 0.11 -0.08 -0.03 -0.55 8.29 7.73 1iciA1 TYR 14 HA 0.00 0.24 0.62 -0.75 4.56 4.66 1iciA1 TYR 14 HB2 0.00 0.07 -0.24 -0.04 3.06 2.85 1iciA1 TYR 14 HB3 0.00 -0.07 0.27 -0.04 2.98 3.14 1iciA1 TYR 14 HD2 -0.00 -0.02 -0.05 -0.04 7.15 7.03 1iciA1 TYR 14 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.72 1iciA1 LEU 15 H -0.10 0.41 0.09 -0.55 8.37 8.23 1iciA1 LEU 15 HA 0.02 0.17 0.78 -0.75 4.35 4.56 1iciA1 LEU 15 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 1iciA1 LEU 15 HB3 -0.05 0.20 0.05 -0.04 1.64 1.80 1iciA1 LEU 15 HG 0.01 -0.07 -0.11 -0.04 1.64 1.43 1iciA1 LEU 15 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1iciA1 LEU 15 HD23 0.01 -0.02 -0.31 -0.04 0.89 0.53 1iciA1 VAL 16 H 0.01 0.52 0.45 -0.55 8.24 8.67 1iciA1 VAL 16 HA -0.07 0.11 0.99 -0.75 4.13 4.41 1iciA1 VAL 16 HB -0.01 -0.01 0.16 -0.04 2.12 2.22 1iciA1 VAL 16 HG13 0.08 0.02 -0.19 -0.04 0.97 0.84 1iciA1 VAL 16 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 1iciA1 ALA 17 H -0.08 0.50 0.45 -0.55 8.40 8.72 1iciA1 ALA 17 HA -0.03 0.22 1.09 -0.75 4.34 4.87 1iciA1 ALA 17 HB3 -0.15 -0.02 0.03 -0.04 1.41 1.22 1iciA1 LEU 18 H -0.07 0.76 0.45 -0.55 8.37 8.96 1iciA1 LEU 18 HA -0.13 0.41 1.05 -0.75 4.35 4.92 1iciA1 LEU 18 HB2 -0.05 0.06 -0.02 -0.04 1.64 1.59 1iciA1 LEU 18 HB3 -0.04 -0.03 0.14 -0.04 1.64 1.68 1iciA1 LEU 18 HG -0.04 -0.12 -0.40 -0.04 1.64 1.03 1iciA1 LEU 18 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.76 1iciA1 LEU 18 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.71 1iciA1 THR 19 H -0.15 0.50 0.42 -0.55 8.28 8.50 1iciA1 THR 19 HA -0.05 0.35 1.27 -0.75 4.39 5.21 1iciA1 THR 19 HB 0.02 -0.00 0.14 -0.04 4.32 4.44 1iciA1 THR 19 HG23 -0.45 0.01 -0.15 -0.04 1.22 0.59 1iciA1 GLY 20 H 0.01 0.50 0.25 -0.55 8.43 8.64 1iciA1 GLY 20 HA2 0.02 0.10 0.89 -0.51 4.01 4.51 1iciA1 GLY 20 HA3 0.03 0.01 0.34 -0.51 4.01 3.89 1iciA1 ALA 21 H 0.06 0.14 0.25 -0.55 8.40 8.30 1iciA1 ALA 21 HA 0.03 0.05 0.35 -0.75 4.34 4.02 1iciA1 ALA 21 HB3 0.05 0.04 0.16 -0.04 1.41 1.62 1iciA1 GLY 22 H 0.02 0.59 -0.15 -0.55 8.43 8.34 1iciA1 GLY 22 HA2 -0.00 0.07 0.47 -0.51 4.01 4.04 1iciA1 GLY 22 HA3 0.01 0.01 0.42 -0.51 4.01 3.94 1iciA1 VAL 23 H 0.01 0.58 -0.12 -0.55 8.24 8.16 1iciA1 VAL 23 HA -0.03 -0.04 0.46 -0.75 4.13 3.76 1iciA1 VAL 23 HB 0.02 0.28 0.16 -0.04 2.12 2.55 1iciA1 VAL 23 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.64 1iciA1 VAL 23 HG23 0.13 -0.02 -0.09 -0.04 0.95 0.93 1iciA1 SER 24 H -0.01 0.44 -0.29 -0.55 8.46 8.05 1iciA1 SER 24 HA 0.11 0.14 0.86 -0.75 4.49 4.85 1iciA1 SER 24 HB2 0.01 0.15 0.07 -0.04 3.95 4.13 1iciA1 SER 24 HB3 0.03 0.04 0.08 -0.04 3.93 4.05 1iciA1 ALA 25 H -0.03 0.19 -0.11 -0.55 8.40 7.91 1iciA1 ALA 25 HA -0.05 0.32 0.24 -0.75 4.34 4.10 1iciA1 ALA 25 HB3 -0.03 -0.00 0.15 -0.04 1.41 1.49 1iciA1 GLU 26 H -0.03 0.08 -0.42 -0.55 8.60 7.69 1iciA1 GLU 26 HA -0.01 0.20 0.55 -0.75 4.29 4.27 1iciA1 GLU 26 HB2 -0.03 -0.08 0.07 -0.04 2.09 2.01 1iciA1 GLU 26 HB3 -0.01 0.06 0.20 -0.04 1.99 2.19 1iciA1 GLU 26 HG2 -0.02 0.13 0.03 -0.04 2.34 2.43 1iciA1 GLU 26 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.24 1iciA1 SER 27 H 0.00 0.61 -0.49 -0.55 8.46 8.03 1iciA1 SER 27 HA 0.02 0.23 0.89 -0.75 4.49 4.87 1iciA1 SER 27 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 1iciA1 SER 27 HB3 0.01 0.07 0.17 -0.04 3.93 4.14 1iciA1 GLY 28 H -0.03 0.25 -0.13 -0.55 8.43 7.98 1iciA1 GLY 28 HA2 -0.04 -0.00 0.29 -0.51 4.01 3.75 1iciA1 GLY 28 HA3 -0.05 0.23 0.81 -0.51 4.01 4.49 1iciA1 ILE 29 H -0.06 0.14 -0.10 -0.55 8.25 7.68 1iciA1 ILE 29 HA -0.19 0.27 0.79 -0.75 4.18 4.30 1iciA1 ILE 29 HB -0.09 -0.15 0.02 -0.04 1.89 1.63 1iciA1 ILE 29 HG12 -0.07 -0.01 -0.21 -0.04 1.49 1.15 1iciA1 ILE 29 HG13 -0.10 -0.12 -0.08 -0.04 1.21 0.87 1iciA1 ILE 29 HG23 -0.21 0.01 -0.09 -0.04 0.93 0.60 1iciA1 ILE 29 HD13 -0.17 0.09 -0.42 -0.04 0.88 0.34 1iciA1 PRO 30 HA -0.09 -0.08 0.42 -0.51 4.44 4.18 1iciA1 PRO 30 HB2 -0.10 0.10 -0.05 -0.04 2.28 2.19 1iciA1 PRO 30 HB3 -0.05 -0.03 0.10 -0.04 2.02 2.01 1iciA1 PRO 30 HG2 -0.02 0.06 0.04 -0.04 2.03 2.08 1iciA1 PRO 30 HG3 -0.04 0.01 -0.01 -0.04 2.03 1.94 1iciA1 PRO 30 HD2 -0.17 0.07 0.14 -0.04 3.68 3.67 1iciA1 PRO 30 HD3 -0.12 0.61 0.13 -0.04 3.65 4.23 1iciA1 THR 31 H -0.07 0.05 0.19 -0.55 8.28 7.89 1iciA1 THR 31 HA -0.12 0.03 0.54 -0.75 4.39 4.09 1iciA1 THR 31 HB 0.03 -0.11 0.12 -0.04 4.32 4.32 1iciA1 THR 31 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.12 1iciA1 PHE 32 H 0.13 0.03 0.15 -0.55 8.34 8.11 1iciA1 PHE 32 HA 0.14 0.29 0.50 -0.75 4.62 4.80 1iciA1 PHE 32 HB2 0.16 -0.17 0.11 -0.04 3.15 3.20 1iciA1 PHE 32 HB3 0.19 0.17 0.05 -0.04 3.06 3.43 1iciA1 PHE 32 HD2 0.26 0.01 -0.01 -0.04 7.28 7.51 1iciA1 PHE 32 HE2 0.32 0.05 -0.01 -0.04 7.38 7.69 1iciA1 PHE 32 HZ -0.20 0.01 -0.02 -0.04 7.32 7.07 1iciA1 ARG 33 H 0.15 -0.02 -0.13 -0.55 8.46 7.91 1iciA1 ARG 33 HA 0.09 -0.02 0.29 -0.75 4.34 3.95 1iciA1 ARG 33 HB2 0.09 0.19 -0.19 -0.04 1.90 1.94 1iciA1 ARG 33 HB3 0.06 0.03 0.18 -0.04 1.80 2.04 1iciA1 ARG 33 HG2 0.05 -0.01 -0.01 -0.04 1.67 1.66 1iciA1 ARG 33 HG3 0.05 -0.12 -0.20 -0.04 1.67 1.36 1iciA1 ARG 33 HD2 0.05 0.10 -0.11 -0.04 3.22 3.21 1iciA1 ARG 33 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 1iciA1 GLY 34 H 0.17 -0.06 -0.32 -0.55 8.43 7.67 1iciA1 GLY 34 HA2 0.07 -0.10 0.31 -0.51 4.01 3.78 1iciA1 GLY 34 HA3 0.06 0.18 0.51 -0.51 4.01 4.26 1iciA1 LYS 35 H 0.20 0.70 -0.22 -0.55 8.42 8.55 1iciA1 LYS 35 HA 0.08 0.27 0.87 -0.75 4.32 4.78 1iciA1 LYS 35 HB2 0.15 0.11 0.05 -0.04 1.87 2.15 1iciA1 LYS 35 HB3 0.10 -0.19 0.02 -0.04 1.79 1.68 1iciA1 LYS 35 HG2 0.04 0.04 -0.16 -0.04 1.46 1.34 1iciA1 LYS 35 HG3 0.07 0.03 -0.29 -0.04 1.46 1.23 1iciA1 LYS 35 HD2 0.07 0.01 -0.03 -0.04 1.69 1.70 1iciA1 LYS 35 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 1iciA1 LYS 35 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1iciA1 LYS 35 HE3 0.04 0.03 -0.03 -0.04 2.99 2.99 1iciA1 ASP 36 H 0.09 0.24 0.21 -0.55 8.40 8.40 1iciA1 ASP 36 HA 0.11 0.08 0.32 -0.75 4.63 4.39 1iciA1 ASP 36 HB2 -0.31 0.09 0.12 -0.04 2.71 2.57 1iciA1 ASP 36 HB3 -0.09 0.12 0.04 -0.04 2.70 2.73 1iciA1 GLY 37 H 0.23 0.03 -0.43 -0.55 8.43 7.71 1iciA1 GLY 37 HA2 0.22 0.07 0.24 -0.51 4.01 4.03 1iciA1 GLY 37 HA3 0.54 0.18 0.36 -0.51 4.01 4.58 1iciA1 LEU 38 H -0.07 -0.20 -0.54 -0.55 8.37 7.01 1iciA1 LEU 38 HA -0.90 0.30 0.85 -0.75 4.35 3.84 1iciA1 LEU 38 HB2 -1.51 0.11 -0.02 -0.04 1.64 0.17 1iciA1 LEU 38 HB3 -0.76 -0.20 0.09 -0.04 1.64 0.74 1iciA1 LEU 38 HG -1.61 -0.01 -0.21 -0.04 1.64 -0.24 1iciA1 LEU 38 HD13 -1.36 0.02 0.02 -0.04 0.93 -0.43 1iciA1 LEU 38 HD23 -1.08 0.01 -0.07 -0.04 0.89 -0.29 1iciA1 TRP 39 H 0.10 -0.05 0.11 -0.55 7.97 7.58 1iciA1 TRP 39 HA -0.09 0.27 0.66 -0.75 4.62 4.70 1iciA1 TRP 39 HB2 -0.05 -0.21 0.04 -0.04 3.23 2.98 1iciA1 TRP 39 HB3 -0.10 0.09 0.01 -0.04 3.23 3.19 1iciA1 TRP 39 HD1 -0.03 0.05 -0.01 -0.04 7.22 7.20 1iciA1 TRP 39 HE1 0.01 0.05 -0.03 -0.04 10.20 10.19 1iciA1 TRP 39 HE3 0.00 -0.18 0.04 -0.04 7.59 7.42 1iciA1 TRP 39 HZ2 0.04 0.05 0.00 -0.04 7.44 7.49 1iciA1 TRP 39 HZ3 -0.33 -0.01 -0.01 -0.04 7.13 6.74 1iciA1 TRP 39 HH2 0.08 0.23 0.04 -0.04 7.19 7.49 1iciA1 ASN 40 H 0.14 -0.22 -0.03 -0.55 8.53 7.88 1iciA1 ASN 40 HA 0.07 -0.21 0.31 -0.75 4.76 4.17 1iciA1 ASN 40 HB2 0.02 0.25 -0.33 -0.04 2.88 2.78 1iciA1 ASN 40 HB3 0.02 0.06 0.18 -0.04 2.79 3.01 1iciA1 ASN 40 HD21 0.05 0.08 -0.16 -0.04 7.03 6.96 1iciA1 ASN 40 HD22 0.01 0.10 -0.24 -0.04 7.74 7.57 1iciA1 ARG 41 H -0.15 -0.13 -0.05 -0.55 8.46 7.57 1iciA1 ARG 41 HA -0.18 0.31 0.86 -0.75 4.34 4.58 1iciA1 ARG 41 HB2 -0.59 -0.00 0.03 -0.04 1.90 1.30 1iciA1 ARG 41 HB3 -0.26 0.10 0.05 -0.04 1.80 1.65 1iciA1 ARG 41 HG2 -0.17 0.12 -0.33 -0.04 1.67 1.24 1iciA1 ARG 41 HG3 -0.94 -0.11 -0.10 -0.04 1.67 0.48 1iciA1 ARG 41 HD2 -0.53 -0.02 -0.05 -0.04 3.22 2.58 1iciA1 ARG 41 HD3 -0.26 0.04 -0.04 -0.04 3.22 2.92 1iciA1 TYR 42 H -0.11 -0.19 0.14 -0.55 8.29 7.59 1iciA1 TYR 42 HA -0.13 0.31 1.05 -0.75 4.56 5.04 1iciA1 TYR 42 HB2 -0.30 -0.08 -0.08 -0.04 3.06 2.56 1iciA1 TYR 42 HB3 -0.25 0.08 0.02 -0.04 2.98 2.78 1iciA1 TYR 42 HD2 -0.17 -0.05 -0.03 -0.04 7.15 6.87 1iciA1 TYR 42 HE2 -0.70 0.03 -0.05 -0.04 6.85 6.10 1iciA1 ARG 43 H -0.01 0.15 0.16 -0.55 8.46 8.20 1iciA1 ARG 43 HA -0.00 0.55 0.49 -0.75 4.34 4.62 1iciA1 ARG 43 HB2 -0.05 -0.11 0.06 -0.04 1.90 1.75 1iciA1 ARG 43 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.76 1iciA1 ARG 43 HG2 -0.01 0.18 0.08 -0.04 1.67 1.88 1iciA1 ARG 43 HG3 -0.02 -0.00 0.08 -0.04 1.67 1.68 1iciA1 ARG 43 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.11 1iciA1 ARG 43 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.16 1iciA1 PRO 44 HA -0.49 0.09 0.30 -0.51 4.44 3.83 1iciA1 PRO 44 HB2 0.01 0.01 0.03 -0.04 2.28 2.28 1iciA1 PRO 44 HB3 -0.14 0.10 0.05 -0.04 2.02 1.98 1iciA1 PRO 44 HG2 0.16 -0.08 -0.01 -0.04 2.03 2.06 1iciA1 PRO 44 HG3 -0.07 0.22 -0.18 -0.04 2.03 1.96 1iciA1 PRO 44 HD2 0.02 0.06 0.08 -0.04 3.68 3.80 1iciA1 PRO 44 HD3 0.05 0.18 -0.29 -0.04 3.65 3.55 1iciA1 GLU 45 H -0.06 0.11 -0.26 -0.55 8.60 7.84 1iciA1 GLU 45 HA -0.04 0.11 0.32 -0.75 4.29 3.93 1iciA1 GLU 45 HB2 -0.06 0.07 0.05 -0.04 2.09 2.11 1iciA1 GLU 45 HB3 -0.05 -0.03 0.08 -0.04 1.99 1.94 1iciA1 GLU 45 HG2 -0.08 -0.10 -0.16 -0.04 2.34 1.96 1iciA1 GLU 45 HG3 -0.07 0.07 -0.16 -0.04 2.34 2.15 1iciA1 GLU 46 H -0.18 0.46 -0.53 -0.55 8.60 7.81 1iciA1 GLU 46 HA -0.15 0.10 0.50 -0.75 4.29 3.99 1iciA1 GLU 46 HB2 -0.17 0.05 0.03 -0.04 2.09 1.95 1iciA1 GLU 46 HB3 -0.17 0.02 0.08 -0.04 1.99 1.88 1iciA1 GLU 46 HG2 -0.07 0.05 0.00 -0.04 2.34 2.29 1iciA1 GLU 46 HG3 -0.07 -0.10 0.01 -0.04 2.34 2.14 1iciA1 LEU 47 H -0.43 0.48 -0.15 -0.55 8.37 7.73 1iciA1 LEU 47 HA -0.44 0.18 0.91 -0.75 4.35 4.24 1iciA1 LEU 47 HB2 -1.27 0.06 0.11 -0.04 1.64 0.49 1iciA1 LEU 47 HB3 -0.55 0.00 0.03 -0.04 1.64 1.08 1iciA1 LEU 47 HG -0.82 -0.05 -0.29 -0.04 1.64 0.44 1iciA1 LEU 47 HD13 -1.15 -0.02 -0.04 -0.04 0.93 -0.32 1iciA1 LEU 47 HD23 -0.77 0.02 -0.08 -0.04 0.89 0.02 1iciA1 ALA 48 H -0.26 0.40 0.06 -0.55 8.40 8.05 1iciA1 ALA 48 HA -0.55 0.12 0.50 -0.75 4.34 3.66 1iciA1 ALA 48 HB3 0.39 -0.02 0.10 -0.04 1.41 1.84 1iciA1 ASN 49 H -1.06 0.63 -0.18 -0.55 8.53 7.37 1iciA1 ASN 49 HA -0.13 0.22 0.72 -0.75 4.76 4.81 1iciA1 ASN 49 HB2 -0.11 0.28 -0.20 -0.04 2.88 2.80 1iciA1 ASN 49 HB3 -0.27 0.01 -0.37 -0.04 2.79 2.12 1iciA1 ASN 49 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.97 1iciA1 ASN 49 HD22 0.03 0.11 0.02 -0.04 7.74 7.86 1iciA1 PRO 50 HA 0.15 0.12 0.50 -0.51 4.44 4.70 1iciA1 PRO 50 HB2 0.13 0.06 -0.01 -0.04 2.28 2.42 1iciA1 PRO 50 HB3 0.29 0.08 0.06 -0.04 2.02 2.41 1iciA1 PRO 50 HG2 0.04 -0.07 0.11 -0.04 2.03 2.07 1iciA1 PRO 50 HG3 0.08 0.13 -0.02 -0.04 2.03 2.18 1iciA1 PRO 50 HD2 0.05 0.23 0.27 -0.04 3.68 4.19 1iciA1 PRO 50 HD3 0.31 0.12 0.04 -0.04 3.65 4.08 1iciA1 GLN 51 H -0.02 0.17 -0.08 -0.55 8.47 7.99 1iciA1 GLN 51 HA 0.00 0.11 0.43 -0.75 4.36 4.15 1iciA1 GLN 51 HB2 -0.05 -0.04 0.08 -0.04 2.15 2.11 1iciA1 GLN 51 HB3 -0.04 0.05 -0.00 -0.04 2.02 1.99 1iciA1 GLN 51 HG2 -0.01 0.03 0.03 -0.04 2.40 2.41 1iciA1 GLN 51 HG3 -0.00 0.04 0.04 -0.04 2.39 2.42 1iciA1 GLN 51 HE21 -0.00 0.07 0.03 -0.04 6.97 7.03 1iciA1 GLN 51 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 1iciA1 ALA 52 H -0.14 0.08 -0.24 -0.55 8.40 7.56 1iciA1 ALA 52 HA -0.14 0.02 0.40 -0.75 4.34 3.86 1iciA1 ALA 52 HB3 -0.26 0.03 0.11 -0.04 1.41 1.25 1iciA1 PHE 53 H -0.12 0.44 -0.23 -0.55 8.34 7.87 1iciA1 PHE 53 HA -0.14 -0.02 0.32 -0.75 4.62 4.03 1iciA1 PHE 53 HB2 -0.57 0.03 0.12 -0.04 3.15 2.68 1iciA1 PHE 53 HB3 -0.07 0.07 0.14 -0.04 3.06 3.16 1iciA1 PHE 53 HD2 0.04 -0.02 -0.07 -0.04 7.28 7.20 1iciA1 PHE 53 HE2 -0.09 -0.01 -0.00 -0.04 7.38 7.24 1iciA1 PHE 53 HZ 0.34 0.26 0.03 -0.04 7.32 7.91 1iciA1 ALA 54 H 0.09 0.60 -0.13 -0.55 8.40 8.42 1iciA1 ALA 54 HA 0.02 -0.00 0.44 -0.75 4.34 4.03 1iciA1 ALA 54 HB3 0.05 -0.00 0.14 -0.04 1.41 1.56 1iciA1 LYS 55 H -0.06 0.55 -0.14 -0.55 8.42 8.21 1iciA1 LYS 55 HA -0.06 0.02 0.46 -0.75 4.32 3.99 1iciA1 LYS 55 HB2 -0.07 0.03 0.11 -0.04 1.87 1.90 1iciA1 LYS 55 HB3 -0.10 0.02 0.13 -0.04 1.79 1.80 1iciA1 LYS 55 HG2 -0.07 -0.01 -0.03 -0.04 1.46 1.30 1iciA1 LYS 55 HG3 -0.05 -0.02 0.06 -0.04 1.46 1.41 1iciA1 LYS 55 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.55 1iciA1 LYS 55 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 1iciA1 LYS 55 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1iciA1 LYS 55 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 1iciA1 ASP 56 H -0.14 0.63 -0.11 -0.55 8.40 8.23 1iciA1 ASP 56 HA -0.10 0.19 0.86 -0.75 4.63 4.83 1iciA1 ASP 56 HB2 -0.12 0.06 -0.12 -0.04 2.71 2.49 1iciA1 ASP 56 HB3 -0.16 -0.03 0.22 -0.04 2.70 2.70 1iciA1 PRO 57 HA -0.66 0.04 0.50 -0.51 4.44 3.81 1iciA1 PRO 57 HB2 -0.07 -0.04 0.06 -0.04 2.28 2.19 1iciA1 PRO 57 HB3 -0.47 0.03 0.13 -0.04 2.02 1.67 1iciA1 PRO 57 HG2 -0.16 -0.02 0.10 -0.04 2.03 1.91 1iciA1 PRO 57 HG3 -0.47 0.24 0.15 -0.04 2.03 1.91 1iciA1 PRO 57 HD2 -0.11 -0.01 0.15 -0.04 3.68 3.67 1iciA1 PRO 57 HD3 -0.17 0.33 -0.30 -0.04 3.65 3.48 1iciA1 GLU 58 H 0.00 0.15 -0.21 -0.55 8.60 7.99 1iciA1 GLU 58 HA 0.22 0.13 0.42 -0.75 4.29 4.30 1iciA1 GLU 58 HB2 0.06 0.04 0.08 -0.04 2.09 2.23 1iciA1 GLU 58 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1iciA1 GLU 58 HG2 0.13 -0.06 -0.16 -0.04 2.34 2.21 1iciA1 GLU 58 HG3 0.13 0.08 0.04 -0.04 2.34 2.55 1iciA1 LYS 59 H 0.03 0.21 -0.13 -0.55 8.42 7.98 1iciA1 LYS 59 HA 0.25 0.07 0.49 -0.75 4.32 4.37 1iciA1 LYS 59 HB2 -0.14 0.00 0.12 -0.04 1.87 1.82 1iciA1 LYS 59 HB3 -0.16 0.13 0.18 -0.04 1.79 1.90 1iciA1 LYS 59 HG2 -0.38 -0.06 -0.17 -0.04 1.46 0.81 1iciA1 LYS 59 HG3 -0.72 -0.01 0.02 -0.04 1.46 0.71 1iciA1 LYS 59 HD2 -0.61 0.06 -0.02 -0.04 1.69 1.08 1iciA1 LYS 59 HD3 -1.27 -0.08 -0.04 -0.04 1.68 0.25 1iciA1 LYS 59 HE2 -0.50 -0.02 -0.00 -0.04 2.99 2.43 1iciA1 LYS 59 HE3 -0.32 0.04 0.03 -0.04 2.99 2.70 1iciA1 VAL 60 H 0.06 0.53 0.03 -0.55 8.24 8.30 1iciA1 VAL 60 HA 0.25 -0.04 0.42 -0.75 4.13 4.01 1iciA1 VAL 60 HB 0.25 0.10 0.13 -0.04 2.12 2.56 1iciA1 VAL 60 HG13 0.27 -0.02 -0.02 -0.04 0.97 1.15 1iciA1 VAL 60 HG23 -0.12 -0.00 -0.03 -0.04 0.95 0.75 1iciA1 TRP 61 H 0.46 0.56 -0.28 -0.55 7.97 8.16 1iciA1 TRP 61 HA 0.44 -0.02 0.50 -0.75 4.62 4.78 1iciA1 TRP 61 HB2 0.20 0.30 0.22 -0.04 3.23 3.91 1iciA1 TRP 61 HB3 0.21 -0.01 -0.06 -0.04 3.23 3.34 1iciA1 TRP 61 HD1 0.25 0.01 0.04 -0.04 7.22 7.48 1iciA1 TRP 61 HE1 0.36 0.57 0.12 -0.04 10.20 11.22 1iciA1 TRP 61 HE3 0.24 -0.10 0.09 -0.04 7.59 7.78 1iciA1 TRP 61 HZ2 0.07 -0.05 -0.47 -0.04 7.44 6.95 1iciA1 TRP 61 HZ3 0.12 0.00 -0.06 -0.04 7.13 7.15 1iciA1 TRP 61 HH2 0.03 0.02 -0.16 -0.04 7.19 7.04 1iciA1 LYS 62 H 0.48 0.52 -0.14 -0.55 8.42 8.72 1iciA1 LYS 62 HA 0.33 0.03 0.55 -0.75 4.32 4.48 1iciA1 LYS 62 HB2 0.50 0.10 0.28 -0.04 1.87 2.72 1iciA1 LYS 62 HB3 0.28 -0.10 0.03 -0.04 1.79 1.96 1iciA1 LYS 62 HG2 0.21 -0.06 0.07 -0.04 1.46 1.63 1iciA1 LYS 62 HG3 0.27 0.19 0.11 -0.04 1.46 1.99 1iciA1 LYS 62 HD2 0.32 -0.05 -0.04 -0.04 1.69 1.87 1iciA1 LYS 62 HD3 0.27 -0.06 0.00 -0.04 1.68 1.85 1iciA1 LYS 62 HE2 0.13 -0.02 -0.02 -0.04 2.99 3.04 1iciA1 LYS 62 HE3 0.15 0.10 -0.01 -0.04 2.99 3.19 1iciA1 TRP 63 H 0.63 0.52 -0.19 -0.55 7.97 8.39 1iciA1 TRP 63 HA 0.02 0.01 0.44 -0.75 4.62 4.34 1iciA1 TRP 63 HB2 0.40 0.01 0.12 -0.04 3.23 3.73 1iciA1 TRP 63 HB3 0.09 0.17 0.18 -0.04 3.23 3.63 1iciA1 TRP 63 HD1 -0.24 -0.04 0.05 -0.04 7.22 6.95 1iciA1 TRP 63 HE1 0.13 0.58 0.20 -0.04 10.20 11.06 1iciA1 TRP 63 HE3 -0.46 0.13 -0.06 -0.04 7.59 7.15 1iciA1 TRP 63 HZ2 -1.10 0.01 0.05 -0.04 7.44 6.35 1iciA1 TRP 63 HZ3 -0.18 -0.00 -0.07 -0.04 7.13 6.83 1iciA1 TRP 63 HH2 -0.45 -0.08 0.00 -0.04 7.19 6.62 1iciA1 TYR 64 H 0.49 0.59 0.03 -0.55 8.29 8.85 1iciA1 TYR 64 HA -0.13 -0.04 0.46 -0.75 4.56 4.10 1iciA1 TYR 64 HB2 -0.01 0.12 0.18 -0.04 3.06 3.31 1iciA1 TYR 64 HB3 -0.05 -0.00 0.04 -0.04 2.98 2.92 1iciA1 TYR 64 HD2 0.07 0.15 0.05 -0.04 7.15 7.37 1iciA1 TYR 64 HE2 0.23 -0.01 -0.07 -0.04 6.85 6.96 1iciA1 ALA 65 H 0.46 0.64 -0.22 -0.55 8.40 8.72 1iciA1 ALA 65 HA 0.24 0.00 0.50 -0.75 4.34 4.33 1iciA1 ALA 65 HB3 0.28 0.04 0.12 -0.04 1.41 1.81 1iciA1 TRP 66 H 0.30 0.44 -0.24 -0.55 7.97 7.93 1iciA1 TRP 66 HA -0.06 0.02 0.48 -0.75 4.62 4.30 1iciA1 TRP 66 HB2 -0.08 0.02 0.15 -0.04 3.23 3.27 1iciA1 TRP 66 HB3 -0.13 0.18 0.26 -0.04 3.23 3.49 1iciA1 TRP 66 HD1 -0.07 -0.01 0.03 -0.04 7.22 7.13 1iciA1 TRP 66 HE1 -0.06 0.01 0.00 -0.04 10.20 10.11 1iciA1 TRP 66 HE3 -0.43 0.10 0.03 -0.04 7.59 7.25 1iciA1 TRP 66 HZ2 -0.01 0.04 -0.01 -0.04 7.44 7.42 1iciA1 TRP 66 HZ3 0.21 0.02 0.02 -0.04 7.13 7.34 1iciA1 TRP 66 HH2 0.14 -0.03 -0.05 -0.04 7.19 7.21 1iciA1 ARG 67 H -0.10 0.58 -0.02 -0.55 8.46 8.37 1iciA1 ARG 67 HA -0.86 0.02 0.38 -0.75 4.34 3.13 1iciA1 ARG 67 HB2 -0.37 0.08 0.15 -0.04 1.90 1.72 1iciA1 ARG 67 HB3 -0.39 -0.11 0.01 -0.04 1.80 1.27 1iciA1 ARG 67 HG2 -0.50 -0.02 0.02 -0.04 1.67 1.13 1iciA1 ARG 67 HG3 -0.65 0.29 0.07 -0.04 1.67 1.34 1iciA1 ARG 67 HD2 -2.57 -0.04 -0.05 -0.04 3.22 0.52 1iciA1 ARG 67 HD3 -1.45 -0.00 -0.07 -0.04 3.22 1.66 1iciA1 MET 68 H -0.20 0.76 -0.12 -0.55 8.47 8.37 1iciA1 MET 68 HA -0.63 -0.09 0.34 -0.75 4.52 3.38 1iciA1 MET 68 HB2 -0.15 0.09 0.25 -0.04 2.15 2.29 1iciA1 MET 68 HB3 -0.71 -0.05 -0.05 -0.04 2.03 1.18 1iciA1 MET 68 HG2 -0.13 0.04 0.05 -0.04 2.63 2.55 1iciA1 MET 68 HG3 -0.03 -0.00 0.13 -0.04 2.56 2.61 1iciA1 MET 68 HE3 0.31 0.05 -0.06 -0.04 2.10 2.36 1iciA1 GLU 69 H -0.25 0.67 -0.07 -0.55 8.60 8.41 1iciA1 GLU 69 HA -0.16 -0.04 0.39 -0.75 4.29 3.73 1iciA1 GLU 69 HB2 -0.05 0.05 0.17 -0.04 2.09 2.22 1iciA1 GLU 69 HB3 -0.13 0.08 0.13 -0.04 1.99 2.03 1iciA1 GLU 69 HG2 -0.04 0.00 -0.10 -0.04 2.34 2.16 1iciA1 GLU 69 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 1iciA1 LYS 70 H -0.43 0.48 -0.22 -0.55 8.42 7.70 1iciA1 LYS 70 HA -0.20 0.04 0.45 -0.75 4.32 3.85 1iciA1 LYS 70 HB2 -0.61 0.07 0.14 -0.04 1.87 1.43 1iciA1 LYS 70 HB3 -0.36 -0.02 0.01 -0.04 1.79 1.37 1iciA1 LYS 70 HG2 -0.31 -0.04 0.03 -0.04 1.46 1.10 1iciA1 LYS 70 HG3 -0.73 0.17 0.09 -0.04 1.46 0.95 1iciA1 LYS 70 HD2 -0.58 -0.04 0.00 -0.04 1.69 1.04 1iciA1 LYS 70 HD3 -1.35 -0.04 -0.01 -0.04 1.68 0.24 1iciA1 LYS 70 HE2 -0.31 0.05 0.04 -0.04 2.99 2.72 1iciA1 LYS 70 HE3 -0.16 -0.02 0.04 -0.04 2.99 2.80 1iciA1 VAL 71 H -0.35 0.63 -0.05 -0.55 8.24 7.92 1iciA1 VAL 71 HA -0.12 -0.03 0.41 -0.75 4.13 3.64 1iciA1 VAL 71 HB -0.28 0.16 0.16 -0.04 2.12 2.12 1iciA1 VAL 71 HG13 0.08 -0.03 -0.13 -0.04 0.97 0.84 1iciA1 VAL 71 HG23 -0.17 -0.02 -0.02 -0.04 0.95 0.70 1iciA1 PHE 72 H -0.21 0.73 0.01 -0.55 8.34 8.32 1iciA1 PHE 72 HA -0.05 -0.06 0.33 -0.75 4.62 4.09 1iciA1 PHE 72 HB2 -0.04 0.06 0.10 -0.04 3.15 3.23 1iciA1 PHE 72 HB3 -0.03 0.02 0.06 -0.04 3.06 3.08 1iciA1 PHE 72 HD2 -0.02 -0.15 -0.10 -0.04 7.28 6.97 1iciA1 PHE 72 HE2 0.01 -0.11 -0.42 -0.04 7.38 6.82 1iciA1 PHE 72 HZ 0.02 0.14 -0.18 -0.04 7.32 7.25 1iciA1 ASN 73 H 0.01 0.31 -0.47 -0.55 8.53 7.84 1iciA1 ASN 73 HA 0.03 0.10 0.80 -0.75 4.76 4.94 1iciA1 ASN 73 HB2 -0.03 0.06 0.10 -0.04 2.88 2.97 1iciA1 ASN 73 HB3 -0.01 -0.10 0.14 -0.04 2.79 2.78 1iciA1 ASN 73 HD21 0.02 -0.13 0.01 -0.04 7.03 6.88 1iciA1 ASN 73 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.58 1iciA1 ALA 74 H -0.02 0.34 -0.27 -0.55 8.40 7.91 1iciA1 ALA 74 HA -0.03 0.04 0.57 -0.75 4.34 4.17 1iciA1 ALA 74 HB3 -0.06 0.02 0.12 -0.04 1.41 1.45 1iciA1 GLN 75 H -0.02 0.20 0.24 -0.55 8.47 8.35 1iciA1 GLN 75 HA -0.03 0.27 0.95 -0.75 4.36 4.80 1iciA1 GLN 75 HB2 -0.00 -0.08 0.08 -0.04 2.15 2.12 1iciA1 GLN 75 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 1iciA1 GLN 75 HG2 -0.01 0.06 -0.20 -0.04 2.40 2.21 1iciA1 GLN 75 HG3 -0.00 -0.07 -0.02 -0.04 2.39 2.26 1iciA1 GLN 75 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1iciA1 GLN 75 HE22 -0.01 0.06 -0.12 -0.04 7.69 7.59 1iciA1 PRO 76 HA -0.07 -0.13 0.44 -0.51 4.44 4.17 1iciA1 PRO 76 HB2 0.04 0.05 0.00 -0.04 2.28 2.33 1iciA1 PRO 76 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.98 1iciA1 PRO 76 HG2 -0.04 0.16 -0.32 -0.04 2.03 1.79 1iciA1 PRO 76 HG3 -0.15 -0.06 0.00 -0.04 2.03 1.79 1iciA1 PRO 76 HD2 -0.01 0.13 0.15 -0.04 3.68 3.91 1iciA1 PRO 76 HD3 -0.05 0.24 0.16 -0.04 3.65 3.96 1iciA1 ASN 77 H 0.73 -0.06 0.17 -0.55 8.53 8.82 1iciA1 ASN 77 HA 0.06 0.37 0.78 -0.75 4.76 5.21 1iciA1 ASN 77 HB2 0.00 -0.14 0.18 -0.04 2.88 2.88 1iciA1 ASN 77 HB3 0.05 0.29 -0.17 -0.04 2.79 2.91 1iciA1 ASN 77 HD21 -0.20 0.56 0.14 -0.04 7.03 7.49 1iciA1 ASN 77 HD22 0.01 -0.03 -0.27 -0.04 7.74 7.41 1iciA1 LYS 78 H -0.00 0.19 0.15 -0.55 8.42 8.20 1iciA1 LYS 78 HA 0.00 0.18 0.38 -0.75 4.32 4.13 1iciA1 LYS 78 HB2 -0.03 -0.16 0.11 -0.04 1.87 1.76 1iciA1 LYS 78 HB3 -0.04 0.10 0.04 -0.04 1.79 1.85 1iciA1 LYS 78 HG2 -0.01 0.08 0.04 -0.04 1.46 1.53 1iciA1 LYS 78 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 1iciA1 LYS 78 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 1iciA1 LYS 78 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.70 1iciA1 LYS 78 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 1iciA1 LYS 78 HE3 -0.02 -0.16 -0.06 -0.04 2.99 2.71 1iciA1 ALA 79 H -0.08 0.00 -0.23 -0.55 8.40 7.55 1iciA1 ALA 79 HA -0.15 0.16 0.39 -0.75 4.34 3.99 1iciA1 ALA 79 HB3 -0.09 -0.01 -0.14 -0.04 1.41 1.12 1iciA1 HIS 80 H -0.21 0.05 -0.17 -0.55 8.41 7.54 1iciA1 HIS 80 HA 0.32 -0.00 0.28 -0.75 4.63 4.47 1iciA1 HIS 80 HB2 0.03 0.15 0.04 -0.04 3.26 3.44 1iciA1 HIS 80 HB3 0.05 0.18 -0.09 -0.04 3.20 3.30 1iciA1 HIS 80 HD2 -0.69 -0.02 -0.22 -0.04 6.97 6.00 1iciA1 HIS 80 HE1 -0.07 0.04 0.07 -0.04 7.75 7.75 1iciA1 GLN 81 H 0.12 0.45 -0.28 -0.55 8.47 8.22 1iciA1 GLN 81 HA 0.09 0.15 0.45 -0.75 4.36 4.30 1iciA1 GLN 81 HB2 0.03 -0.02 0.07 -0.04 2.15 2.19 1iciA1 GLN 81 HB3 0.03 0.02 -0.03 -0.04 2.02 1.99 1iciA1 GLN 81 HG2 0.04 0.09 0.00 -0.04 2.40 2.49 1iciA1 GLN 81 HG3 0.08 -0.05 -0.09 -0.04 2.39 2.28 1iciA1 GLN 81 HE21 0.03 -0.04 -0.12 -0.04 6.97 6.79 1iciA1 GLN 81 HE22 0.05 0.09 -0.21 -0.04 7.69 7.58 1iciA1 ALA 82 H -0.03 0.52 -0.20 -0.55 8.40 8.15 1iciA1 ALA 82 HA -0.06 0.03 0.38 -0.75 4.34 3.93 1iciA1 ALA 82 HB3 -0.21 0.02 0.00 -0.04 1.41 1.18 1iciA1 PHE 83 H 0.04 0.54 -0.21 -0.55 8.34 8.16 1iciA1 PHE 83 HA -0.01 0.02 0.33 -0.75 4.62 4.21 1iciA1 PHE 83 HB2 0.12 0.08 0.07 -0.04 3.15 3.39 1iciA1 PHE 83 HB3 -0.02 -0.02 -0.11 -0.04 3.06 2.87 1iciA1 PHE 83 HD2 0.04 0.02 -0.16 -0.04 7.28 7.13 1iciA1 PHE 83 HE2 -0.01 -0.05 -0.09 -0.04 7.38 7.18 1iciA1 PHE 83 HZ -0.01 -0.06 -0.09 -0.04 7.32 7.12 1iciA1 ALA 84 H 0.18 0.50 -0.22 -0.55 8.40 8.31 1iciA1 ALA 84 HA 0.08 -0.05 0.27 -0.75 4.34 3.89 1iciA1 ALA 84 HB3 0.08 0.03 -0.10 -0.04 1.41 1.37 1iciA1 GLU 85 H 0.03 0.66 -0.15 -0.55 8.60 8.60 1iciA1 GLU 85 HA 0.01 0.03 0.36 -0.75 4.29 3.93 1iciA1 GLU 85 HB2 -0.01 0.11 0.18 -0.04 2.09 2.33 1iciA1 GLU 85 HB3 -0.02 0.00 -0.02 -0.04 1.99 1.91 1iciA1 GLU 85 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1iciA1 GLU 85 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.20 1iciA1 LEU 86 H -0.00 0.61 -0.11 -0.55 8.37 8.32 1iciA1 LEU 86 HA -0.01 0.04 0.36 -0.75 4.35 3.99 1iciA1 LEU 86 HB2 -0.04 0.10 0.11 -0.04 1.64 1.76 1iciA1 LEU 86 HB3 0.03 0.06 0.01 -0.04 1.64 1.70 1iciA1 LEU 86 HG -0.01 -0.06 -0.05 -0.04 1.64 1.48 1iciA1 LEU 86 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1iciA1 LEU 86 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1iciA1 GLU 87 H 0.03 0.38 -0.51 -0.55 8.60 7.95 1iciA1 GLU 87 HA -0.01 0.19 0.55 -0.75 4.29 4.27 1iciA1 GLU 87 HB2 0.02 -0.07 0.03 -0.04 2.09 2.02 1iciA1 GLU 87 HB3 0.02 0.16 0.14 -0.04 1.99 2.27 1iciA1 GLU 87 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.22 1iciA1 GLU 87 HG3 -0.03 0.19 0.00 -0.04 2.34 2.47 1iciA1 ARG 88 H 0.01 0.50 0.01 -0.55 8.46 8.42 1iciA1 ARG 88 HA 0.00 0.00 0.45 -0.75 4.34 4.03 1iciA1 ARG 88 HB2 0.01 0.04 0.14 -0.04 1.90 2.04 1iciA1 ARG 88 HB3 0.00 0.10 0.15 -0.04 1.80 2.01 1iciA1 ARG 88 HG2 0.00 -0.00 0.04 -0.04 1.67 1.67 1iciA1 ARG 88 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 1iciA1 ARG 88 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1iciA1 ARG 88 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.15 1iciA1 LEU 89 H -0.00 0.52 -0.19 -0.55 8.37 8.15 1iciA1 LEU 89 HA -0.01 0.05 0.39 -0.75 4.35 4.03 1iciA1 LEU 89 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 1iciA1 LEU 89 HB3 -0.01 0.02 0.12 -0.04 1.64 1.72 1iciA1 LEU 89 HG -0.01 0.02 -0.02 -0.04 1.64 1.60 1iciA1 LEU 89 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.74 1iciA1 LEU 89 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1iciA1 GLY 90 H -0.01 0.42 -0.94 -0.55 8.43 7.35 1iciA1 GLY 90 HA2 -0.03 0.05 0.27 -0.51 4.01 3.79 1iciA1 GLY 90 HA3 -0.02 0.03 0.39 -0.51 4.01 3.90 1iciA1 VAL 91 H -0.02 0.12 -0.47 -0.55 8.24 7.32 1iciA1 VAL 91 HA -0.04 0.17 0.55 -0.75 4.13 4.05 1iciA1 VAL 91 HB -0.02 -0.08 0.08 -0.04 2.12 2.06 1iciA1 VAL 91 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 1iciA1 VAL 91 HG23 -0.02 0.04 -0.05 -0.04 0.95 0.88 1iciA1 LEU 92 H -0.03 0.41 -0.12 -0.55 8.37 8.09 1iciA1 LEU 92 HA -0.07 0.10 0.49 -0.75 4.35 4.12 1iciA1 LEU 92 HB2 0.03 -0.07 -0.16 -0.04 1.64 1.39 1iciA1 LEU 92 HB3 0.00 -0.01 -0.27 -0.04 1.64 1.32 1iciA1 LEU 92 HG -0.04 -0.02 -0.45 -0.04 1.64 1.09 1iciA1 LEU 92 HD13 -0.01 0.04 -0.19 -0.04 0.93 0.73 1iciA1 LEU 92 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.78 1iciA1 LYS 93 H -0.22 0.79 0.36 -0.55 8.42 8.79 1iciA1 LYS 93 HA -0.18 0.16 0.56 -0.75 4.32 4.10 1iciA1 LYS 93 HB2 -0.77 -0.01 0.02 -0.04 1.87 1.07 1iciA1 LYS 93 HB3 -0.62 -0.07 0.01 -0.04 1.79 1.07 1iciA1 LYS 93 HG2 -0.46 0.12 0.07 -0.04 1.46 1.15 1iciA1 LYS 93 HG3 -1.53 -0.07 0.04 -0.04 1.46 -0.14 1iciA1 LYS 93 HD2 -0.25 -0.11 0.02 -0.04 1.69 1.31 1iciA1 LYS 93 HD3 -0.20 0.04 -0.20 -0.04 1.68 1.29 1iciA1 LYS 93 HE2 -0.13 0.13 0.01 -0.04 2.99 2.95 1iciA1 LYS 93 HE3 -0.10 0.07 0.12 -0.04 2.99 3.04 1iciA1 CYS 94 H -0.12 0.20 0.15 -0.55 8.50 8.18 1iciA1 CYS 94 HA -0.07 0.16 0.58 -0.75 4.58 4.50 1iciA1 CYS 94 HB2 -0.01 0.19 -0.23 -0.04 2.97 2.88 1iciA1 CYS 94 HB3 -0.00 -0.05 -0.08 -0.04 2.97 2.79 1iciA1 LEU 95 H -0.11 0.74 0.28 -0.55 8.37 8.73 1iciA1 LEU 95 HA -0.21 0.11 1.05 -0.75 4.35 4.55 1iciA1 LEU 95 HB2 -0.23 0.04 -0.11 -0.04 1.64 1.29 1iciA1 LEU 95 HB3 -0.26 0.04 0.11 -0.04 1.64 1.49 1iciA1 LEU 95 HG -0.80 -0.05 -0.15 -0.04 1.64 0.59 1iciA1 LEU 95 HD13 -0.59 0.01 -0.39 -0.04 0.93 -0.08 1iciA1 LEU 95 HD23 -0.83 -0.01 -0.11 -0.04 0.89 -0.10 1iciA1 ILE 96 H -0.17 0.85 0.40 -0.55 8.25 8.78 1iciA1 ILE 96 HA -0.15 0.13 1.00 -0.75 4.18 4.40 1iciA1 ILE 96 HB -0.10 0.02 0.28 -0.04 1.89 2.05 1iciA1 ILE 96 HG12 -0.06 -0.00 -0.01 -0.04 1.49 1.37 1iciA1 ILE 96 HG13 -0.07 -0.01 -0.12 -0.04 1.21 0.97 1iciA1 ILE 96 HG23 -0.09 -0.02 -0.03 -0.04 0.93 0.74 1iciA1 ILE 96 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.82 1iciA1 THR 97 H -0.23 0.77 0.43 -0.55 8.28 8.70 1iciA1 THR 97 HA -0.15 0.10 1.21 -0.75 4.39 4.79 1iciA1 THR 97 HB -0.18 0.02 -0.15 -0.04 4.32 3.97 1iciA1 THR 97 HG23 -0.44 0.08 -0.08 -0.04 1.22 0.74 1iciA1 GLN 98 H -0.09 0.54 0.35 -0.55 8.47 8.72 1iciA1 GLN 98 HA -0.54 0.09 0.74 -0.75 4.36 3.90 1iciA1 GLN 98 HB2 -0.00 -0.11 0.16 -0.04 2.15 2.17 1iciA1 GLN 98 HB3 -0.04 0.00 0.13 -0.04 2.02 2.07 1iciA1 GLN 98 HG2 -0.24 0.02 -0.05 -0.04 2.40 2.09 1iciA1 GLN 98 HG3 -0.11 0.13 0.00 -0.04 2.39 2.36 1iciA1 GLN 98 HE21 0.10 -0.13 -0.01 -0.04 6.97 6.88 1iciA1 GLN 98 HE22 0.25 0.07 -0.02 -0.04 7.69 7.95 1iciA1 ASN 99 H -0.02 -0.02 -0.04 -0.55 8.53 7.90 1iciA1 ASN 99 HA 0.10 0.03 0.40 -0.75 4.76 4.54 1iciA1 ASN 99 HB2 0.06 0.07 -0.02 -0.04 2.88 2.94 1iciA1 ASN 99 HB3 0.06 -0.12 0.03 -0.04 2.79 2.72 1iciA1 ASN 99 HD21 0.03 0.17 -0.19 -0.04 7.03 7.00 1iciA1 ASN 99 HD22 0.01 0.00 -0.14 -0.04 7.74 7.57 1iciA1 VAL 100 H 0.11 0.06 0.16 -0.55 8.24 8.02 1iciA1 VAL 100 HA 0.17 0.50 0.85 -0.75 4.13 4.89 1iciA1 VAL 100 HB 0.06 -0.14 0.02 -0.04 2.12 2.02 1iciA1 VAL 100 HG13 0.15 0.07 -0.24 -0.04 0.97 0.91 1iciA1 VAL 100 HG23 0.11 -0.01 -0.05 -0.04 0.95 0.95 1iciA1 ASP 101 H 0.08 -0.09 -0.09 -0.55 8.40 7.75 1iciA1 ASP 101 HA 0.03 0.21 0.58 -0.75 4.63 4.69 1iciA1 ASP 101 HB2 -0.03 0.10 0.09 -0.04 2.71 2.82 1iciA1 ASP 101 HB3 -0.02 0.06 0.05 -0.04 2.70 2.75 1iciA1 ASP 102 H 0.03 0.28 0.02 -0.55 8.40 8.18 1iciA1 ASP 102 HA 0.08 0.20 0.78 -0.75 4.63 4.94 1iciA1 ASP 102 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 1iciA1 ASP 102 HB3 0.01 0.02 -0.04 -0.04 2.70 2.64 1iciA1 LEU 103 H -0.13 0.07 -0.30 -0.55 8.37 7.46 1iciA1 LEU 103 HA -0.23 0.25 0.39 -0.75 4.35 4.00 1iciA1 LEU 103 HB2 -0.80 -0.08 -0.06 -0.04 1.64 0.66 1iciA1 LEU 103 HB3 -1.20 -0.01 -0.03 -0.04 1.64 0.36 1iciA1 LEU 103 HG -0.16 -0.16 -0.07 -0.04 1.64 1.21 1iciA1 LEU 103 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.77 1iciA1 LEU 103 HD23 -0.14 0.07 -0.34 -0.04 0.89 0.44 1iciA1 HIS 104 H -0.10 0.09 -0.29 -0.55 8.41 7.57 1iciA1 HIS 104 HA 0.08 0.09 0.40 -0.75 4.63 4.44 1iciA1 HIS 104 HB2 -0.01 -0.00 -0.05 -0.04 3.26 3.16 1iciA1 HIS 104 HB3 -0.00 0.11 -0.17 -0.04 3.20 3.09 1iciA1 HIS 104 HD2 -0.10 0.04 -0.13 -0.04 6.97 6.75 1iciA1 HIS 104 HE1 -0.19 -0.02 -0.13 -0.04 7.75 7.37 1iciA1 GLU 105 H 0.09 0.02 -0.28 -0.55 8.60 7.89 1iciA1 GLU 105 HA 0.06 0.34 0.37 -0.75 4.29 4.31 1iciA1 GLU 105 HB2 0.03 0.06 0.10 -0.04 2.09 2.24 1iciA1 GLU 105 HB3 0.02 0.07 -0.05 -0.04 1.99 2.00 1iciA1 GLU 105 HG2 0.05 0.04 -0.01 -0.04 2.34 2.38 1iciA1 GLU 105 HG3 0.08 0.11 -0.03 -0.04 2.34 2.46 1iciA1 ARG 106 H -0.02 0.44 -0.09 -0.55 8.46 8.23 1iciA1 ARG 106 HA -0.01 0.10 0.34 -0.75 4.34 4.01 1iciA1 ARG 106 HB2 -0.07 -0.03 0.09 -0.04 1.90 1.86 1iciA1 ARG 106 HB3 -0.04 0.03 0.02 -0.04 1.80 1.77 1iciA1 ARG 106 HG2 -0.03 0.00 0.03 -0.04 1.67 1.63 1iciA1 ARG 106 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.58 1iciA1 ARG 106 HD2 -0.04 0.03 0.02 -0.04 3.22 3.19 1iciA1 ARG 106 HD3 -0.04 0.01 0.02 -0.04 3.22 3.16 1iciA1 ALA 107 H 0.01 0.15 -0.77 -0.55 8.40 7.25 1iciA1 ALA 107 HA 0.03 0.07 0.51 -0.75 4.34 4.20 1iciA1 ALA 107 HB3 0.11 -0.02 -0.11 -0.04 1.41 1.36 1iciA1 GLY 108 H 0.04 0.45 -0.32 -0.55 8.43 8.05 1iciA1 GLY 108 HA2 0.02 0.04 0.21 -0.51 4.01 3.77 1iciA1 GLY 108 HA3 0.03 0.15 0.84 -0.51 4.01 4.51 1iciA1 SER 109 H 0.07 0.42 0.08 -0.55 8.46 8.48 1iciA1 SER 109 HA 0.03 0.04 0.40 -0.75 4.49 4.21 1iciA1 SER 109 HB2 0.07 -0.10 -0.28 -0.04 3.95 3.60 1iciA1 SER 109 HB3 -0.01 -0.03 -0.24 -0.04 3.93 3.61 1iciA1 ARG 110 H 0.01 0.13 0.15 -0.55 8.46 8.19 1iciA1 ARG 110 HA 0.01 0.16 0.62 -0.75 4.34 4.37 1iciA1 ARG 110 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.97 1iciA1 ARG 110 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 1iciA1 ARG 110 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 1iciA1 ARG 110 HG3 0.01 0.09 0.05 -0.04 1.67 1.77 1iciA1 ARG 110 HD2 0.00 0.02 0.00 -0.04 3.22 3.20 1iciA1 ARG 110 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.13 1iciA1 ASN 111 H -0.02 0.11 -0.02 -0.55 8.53 8.06 1iciA1 ASN 111 HA -0.01 0.17 0.74 -0.75 4.76 4.91 1iciA1 ASN 111 HB2 -0.02 0.04 0.07 -0.04 2.88 2.93 1iciA1 ASN 111 HB3 -0.04 -0.00 0.18 -0.04 2.79 2.89 1iciA1 ASN 111 HD21 0.01 -0.08 0.05 -0.04 7.03 6.96 1iciA1 ASN 111 HD22 -0.03 0.77 0.44 -0.04 7.74 8.87 1iciA1 VAL 112 H -0.01 0.38 0.01 -0.55 8.24 8.07 1iciA1 VAL 112 HA -0.11 0.34 1.09 -0.75 4.13 4.69 1iciA1 VAL 112 HB 0.03 0.02 -0.07 -0.04 2.12 2.05 1iciA1 VAL 112 HG13 -0.21 -0.04 -0.25 -0.04 0.97 0.44 1iciA1 VAL 112 HG23 -0.03 -0.01 -0.50 -0.04 0.95 0.36 1iciA1 ILE 113 H -0.13 0.70 0.39 -0.55 8.25 8.66 1iciA1 ILE 113 HA -0.01 0.19 0.93 -0.75 4.18 4.54 1iciA1 ILE 113 HB -0.08 -0.10 0.20 -0.04 1.89 1.87 1iciA1 ILE 113 HG12 -0.02 0.06 -0.16 -0.04 1.49 1.33 1iciA1 ILE 113 HG13 -0.04 0.02 -0.22 -0.04 1.21 0.92 1iciA1 ILE 113 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 1iciA1 ILE 113 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.64 1iciA1 HIS 114 H 0.10 0.23 0.06 -0.55 8.41 8.25 1iciA1 HIS 114 HA -0.04 0.18 0.87 -0.75 4.63 4.88 1iciA1 HIS 114 HB2 -0.02 -0.02 0.13 -0.04 3.26 3.31 1iciA1 HIS 114 HB3 -0.02 0.01 0.08 -0.04 3.20 3.23 1iciA1 HIS 114 HD2 -0.01 0.04 -0.16 -0.04 6.97 6.80 1iciA1 HIS 114 HE1 0.03 0.22 -0.08 -0.04 7.75 7.87 1iciA1 LEU 115 H -0.14 0.56 0.24 -0.55 8.37 8.48 1iciA1 LEU 115 HA -0.01 0.03 0.31 -0.75 4.35 3.93 1iciA1 LEU 115 HB2 -0.17 0.05 0.08 -0.04 1.64 1.55 1iciA1 LEU 115 HB3 -0.48 -0.03 0.04 -0.04 1.64 1.12 1iciA1 LEU 115 HG 0.06 -0.00 -0.03 -0.04 1.64 1.63 1iciA1 LEU 115 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1iciA1 LEU 115 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1iciA1 HIS 116 H -0.01 0.19 -0.21 -0.55 8.41 7.84 1iciA1 HIS 116 HA 0.01 0.23 0.96 -0.75 4.63 5.08 1iciA1 HIS 116 HB2 0.08 0.18 0.06 -0.04 3.26 3.54 1iciA1 HIS 116 HB3 0.06 0.02 0.22 -0.04 3.20 3.47 1iciA1 HIS 116 HD2 0.09 0.05 0.09 -0.04 6.97 7.15 1iciA1 HIS 116 HE1 0.05 -0.07 -0.14 -0.04 7.75 7.54 1iciA1 GLY 117 H 0.09 0.36 -0.30 -0.55 8.43 8.03 1iciA1 GLY 117 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 1iciA1 GLY 117 HA3 -0.06 0.13 0.66 -0.51 4.01 4.23 1iciA1 SER 118 H -0.13 0.70 0.23 -0.55 8.46 8.72 1iciA1 SER 118 HA -0.07 0.12 0.83 -0.75 4.49 4.62 1iciA1 SER 118 HB2 -0.66 0.13 -0.21 -0.04 3.95 3.17 1iciA1 SER 118 HB3 -0.23 0.00 -0.02 -0.04 3.93 3.64 1iciA1 LEU 119 H -0.00 0.80 0.29 -0.55 8.37 8.90 1iciA1 LEU 119 HA 0.00 0.07 0.45 -0.75 4.35 4.12 1iciA1 LEU 119 HB2 0.05 0.04 0.07 -0.04 1.64 1.76 1iciA1 LEU 119 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 1iciA1 LEU 119 HG 0.04 -0.06 -0.06 -0.04 1.64 1.52 1iciA1 LEU 119 HD13 -0.11 -0.02 -0.19 -0.04 0.93 0.56 1iciA1 LEU 119 HD23 0.13 0.01 -0.01 -0.04 0.89 0.99 1iciA1 ARG 120 H 0.01 0.02 -0.30 -0.55 8.46 7.63 1iciA1 ARG 120 HA 0.19 0.17 0.50 -0.75 4.34 4.44 1iciA1 ARG 120 HB2 -0.07 -0.05 -0.01 -0.04 1.90 1.73 1iciA1 ARG 120 HB3 -0.05 -0.01 -0.02 -0.04 1.80 1.68 1iciA1 ARG 120 HG2 0.05 -0.10 -0.04 -0.04 1.67 1.54 1iciA1 ARG 120 HG3 -0.07 -0.01 -0.02 -0.04 1.67 1.54 1iciA1 ARG 120 HD2 -0.21 0.04 0.05 -0.04 3.22 3.05 1iciA1 ARG 120 HD3 -0.30 0.07 0.05 -0.04 3.22 3.00 1iciA1 VAL 121 H -0.06 0.24 -0.34 -0.55 8.24 7.53 1iciA1 VAL 121 HA -0.11 0.24 0.85 -0.75 4.13 4.36 1iciA1 VAL 121 HB -0.14 0.08 0.20 -0.04 2.12 2.23 1iciA1 VAL 121 HG13 -0.16 -0.01 -0.17 -0.04 0.97 0.59 1iciA1 VAL 121 HG23 -0.10 -0.03 -0.09 -0.04 0.95 0.69 1iciA1 VAL 122 H -0.38 0.81 0.42 -0.55 8.24 8.54 1iciA1 VAL 122 HA -0.12 0.19 0.85 -0.75 4.13 4.30 1iciA1 VAL 122 HB -0.85 -0.01 0.05 -0.04 2.12 1.27 1iciA1 VAL 122 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.71 1iciA1 VAL 122 HG23 0.16 0.01 -0.19 -0.04 0.95 0.88 1iciA1 ARG 123 H -0.15 0.72 0.21 -0.55 8.46 8.68 1iciA1 ARG 123 HA -0.15 0.13 0.89 -0.75 4.34 4.46 1iciA1 ARG 123 HB2 -0.09 0.14 0.13 -0.04 1.90 2.04 1iciA1 ARG 123 HB3 -0.15 -0.10 -0.12 -0.04 1.80 1.39 1iciA1 ARG 123 HG2 -0.23 0.01 -0.22 -0.04 1.67 1.19 1iciA1 ARG 123 HG3 -0.15 0.09 -0.36 -0.04 1.67 1.21 1iciA1 ARG 123 HD2 -0.12 0.04 -0.09 -0.04 3.22 3.01 1iciA1 ARG 123 HD3 -0.17 -0.08 -0.10 -0.04 3.22 2.83 1iciA1 CYS 124 H 0.01 0.58 0.18 -0.55 8.50 8.72 1iciA1 CYS 124 HA 0.09 0.09 0.62 -0.75 4.58 4.62 1iciA1 CYS 124 HB2 0.09 -0.07 0.05 -0.04 2.97 3.00 1iciA1 CYS 124 HB3 0.05 0.21 0.04 -0.04 2.97 3.23 1iciA1 THR 125 H 0.11 0.61 0.30 -0.55 8.28 8.75 1iciA1 THR 125 HA 0.00 0.13 0.48 -0.75 4.39 4.25 1iciA1 THR 125 HB 0.14 -0.03 0.09 -0.04 4.32 4.47 1iciA1 THR 125 HG23 0.25 0.03 -0.14 -0.04 1.22 1.32 1iciA1 SER 126 H 0.06 -0.15 -0.19 -0.55 8.46 7.63 1iciA1 SER 126 HA 0.04 0.29 1.02 -0.75 4.49 5.09 1iciA1 SER 126 HB2 0.06 -0.02 -0.04 -0.04 3.95 3.91 1iciA1 SER 126 HB3 0.05 -0.16 0.06 -0.04 3.93 3.84 1iciA1 CYS 127 H 0.04 -0.11 0.06 -0.55 8.50 7.94 1iciA1 CYS 127 HA 0.02 0.28 0.79 -0.75 4.58 4.92 1iciA1 CYS 127 HB2 0.02 0.02 0.16 -0.04 2.97 3.13 1iciA1 CYS 127 HB3 0.03 0.05 0.03 -0.04 2.97 3.04 1iciA1 ASN 128 H 0.02 0.13 0.10 -0.55 8.53 8.23 1iciA1 ASN 128 HA 0.00 0.29 0.62 -0.75 4.76 4.92 1iciA1 ASN 128 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 1iciA1 ASN 128 HB3 0.00 0.03 0.12 -0.04 2.79 2.90 1iciA1 ASN 128 HD21 0.00 0.03 -0.01 -0.04 7.03 7.02 1iciA1 ASN 128 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1iciA1 ASN 129 H 0.04 -0.09 -0.30 -0.55 8.53 7.63 1iciA1 ASN 129 HA 0.07 0.07 0.42 -0.75 4.76 4.56 1iciA1 ASN 129 HB2 0.07 -0.04 0.08 -0.04 2.88 2.95 1iciA1 ASN 129 HB3 0.10 -0.09 0.06 -0.04 2.79 2.82 1iciA1 ASN 129 HD21 0.19 0.07 -0.08 -0.04 7.03 7.18 1iciA1 ASN 129 HD22 0.18 -0.15 -0.05 -0.04 7.74 7.68 1iciA1 SER 130 H 0.11 0.23 0.28 -0.55 8.46 8.54 1iciA1 SER 130 HA -0.05 0.18 0.84 -0.75 4.49 4.71 1iciA1 SER 130 HB2 -0.02 0.12 -0.15 -0.04 3.95 3.86 1iciA1 SER 130 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 1iciA1 PHE 131 H -0.32 0.68 0.38 -0.55 8.34 8.53 1iciA1 PHE 131 HA -0.01 0.07 0.62 -0.75 4.62 4.55 1iciA1 PHE 131 HB2 0.00 0.03 0.13 -0.04 3.15 3.27 1iciA1 PHE 131 HB3 0.00 0.06 -0.11 -0.04 3.06 2.97 1iciA1 PHE 131 HD2 0.02 0.04 -0.36 -0.04 7.28 6.94 1iciA1 PHE 131 HE2 0.04 -0.05 -0.17 -0.04 7.38 7.15 1iciA1 PHE 131 HZ 0.04 -0.01 -0.15 -0.04 7.32 7.16 1iciA1 GLU 132 H 0.17 0.13 0.20 -0.55 8.60 8.55 1iciA1 GLU 132 HA -0.01 0.38 1.09 -0.75 4.29 4.99 1iciA1 GLU 132 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 1iciA1 GLU 132 HB3 -0.02 0.09 0.02 -0.04 1.99 2.04 1iciA1 GLU 132 HG2 -0.04 0.01 -0.24 -0.04 2.34 2.04 1iciA1 GLU 132 HG3 0.00 -0.09 -0.14 -0.04 2.34 2.07 1iciA1 VAL 133 H 0.04 0.61 0.32 -0.55 8.24 8.66 1iciA1 VAL 133 HA 0.12 0.15 1.04 -0.75 4.13 4.68 1iciA1 VAL 133 HB 0.16 0.00 0.06 -0.04 2.12 2.31 1iciA1 VAL 133 HG13 0.24 -0.01 -0.16 -0.04 0.97 1.00 1iciA1 VAL 133 HG23 0.22 0.04 -0.08 -0.04 0.95 1.09 1iciA1 GLU 134 H 0.01 0.11 0.17 -0.55 8.60 8.35 1iciA1 GLU 134 HA -0.23 0.16 0.69 -0.75 4.29 4.16 1iciA1 GLU 134 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.09 1iciA1 GLU 134 HB3 -0.07 0.03 0.07 -0.04 1.99 1.97 1iciA1 GLU 134 HG2 -0.07 0.03 -0.03 -0.04 2.34 2.23 1iciA1 GLU 134 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.23 1iciA1 SER 135 H 0.08 0.09 0.01 -0.55 8.46 8.09 1iciA1 SER 135 HA 0.38 0.19 0.65 -0.75 4.49 4.95 1iciA1 SER 135 HB2 0.13 0.03 0.06 -0.04 3.95 4.13 1iciA1 SER 135 HB3 0.08 0.06 -0.15 -0.04 3.93 3.88 1iciA1 ALA 136 H 0.25 0.11 0.07 -0.55 8.40 8.28 1iciA1 ALA 136 HA 0.19 0.10 0.46 -0.75 4.34 4.34 1iciA1 ALA 136 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1iciA1 PRO 137 HA 0.02 0.05 0.53 -0.51 4.44 4.54 1iciA1 PRO 137 HB2 -0.18 0.12 -0.08 -0.04 2.28 2.10 1iciA1 PRO 137 HB3 -0.06 0.00 0.05 -0.04 2.02 1.97 1iciA1 PRO 137 HG2 -0.07 0.01 0.01 -0.04 2.03 1.93 1iciA1 PRO 137 HG3 -0.35 0.02 0.01 -0.04 2.03 1.68 1iciA1 PRO 137 HD2 0.21 0.02 0.23 -0.04 3.68 4.10 1iciA1 PRO 137 HD3 0.19 0.18 0.18 -0.04 3.65 4.17 1iciA1 LYS 138 H -0.00 0.12 0.14 -0.55 8.42 8.12 1iciA1 LYS 138 HA 0.04 0.06 0.57 -0.75 4.32 4.23 1iciA1 LYS 138 HB2 0.02 0.00 0.12 -0.04 1.87 1.97 1iciA1 LYS 138 HB3 0.00 0.00 0.16 -0.04 1.79 1.92 1iciA1 LYS 138 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 1iciA1 LYS 138 HG3 0.03 0.00 0.03 -0.04 1.46 1.49 1iciA1 LYS 138 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1iciA1 LYS 138 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1iciA1 LYS 138 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 1iciA1 LYS 138 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1iciA1 ILE 139 H 0.06 0.10 0.06 -0.55 8.25 7.92 1iciA1 ILE 139 HA -0.05 0.36 0.56 -0.75 4.18 4.29 1iciA1 ILE 139 HB 0.13 -0.05 0.05 -0.04 1.89 1.98 1iciA1 ILE 139 HG12 0.12 0.10 -0.08 -0.04 1.49 1.59 1iciA1 ILE 139 HG13 0.31 -0.00 -0.33 -0.04 1.21 1.15 1iciA1 ILE 139 HG23 0.12 0.00 -0.03 -0.04 0.93 0.98 1iciA1 ILE 139 HD13 -0.30 0.01 -0.24 -0.04 0.88 0.31 1iciA1 PRO 140 HA 0.03 0.04 0.61 -0.51 4.44 4.61 1iciA1 PRO 140 HB2 0.01 0.05 0.05 -0.04 2.28 2.34 1iciA1 PRO 140 HB3 0.02 -0.03 0.06 -0.04 2.02 2.02 1iciA1 PRO 140 HG2 0.02 0.00 -0.01 -0.04 2.03 2.00 1iciA1 PRO 140 HG3 0.03 -0.01 -0.06 -0.04 2.03 1.95 1iciA1 PRO 140 HD2 0.00 0.26 -0.19 -0.04 3.68 3.71 1iciA1 PRO 140 HD3 0.02 -0.15 -0.42 -0.04 3.65 3.06 1iciA1 PRO 141 HA -0.01 0.09 0.74 -0.51 4.44 4.76 1iciA1 PRO 141 HB2 -0.02 0.08 -0.06 -0.04 2.28 2.24 1iciA1 PRO 141 HB3 -0.01 -0.03 -0.03 -0.04 2.02 1.91 1iciA1 PRO 141 HG2 -0.05 0.06 0.02 -0.04 2.03 2.02 1iciA1 PRO 141 HG3 -0.02 -0.02 0.01 -0.04 2.03 1.96 1iciA1 PRO 141 HD2 -0.02 0.33 0.16 -0.04 3.68 4.11 1iciA1 PRO 141 HD3 -0.01 0.01 0.06 -0.04 3.65 3.68 1iciA1 LEU 142 H -0.02 0.07 0.07 -0.55 8.37 7.94 1iciA1 LEU 142 HA -0.19 0.11 0.42 -0.75 4.35 3.95 1iciA1 LEU 142 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 1iciA1 LEU 142 HB3 0.02 0.09 0.00 -0.04 1.64 1.71 1iciA1 LEU 142 HG 0.02 -0.00 0.02 -0.04 1.64 1.64 1iciA1 LEU 142 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1iciA1 LEU 142 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.81 1iciA1 PRO 143 HA -0.09 0.05 0.42 -0.51 4.44 4.30 1iciA1 PRO 143 HB2 -0.14 -0.08 -0.02 -0.04 2.28 2.00 1iciA1 PRO 143 HB3 -0.15 0.02 0.01 -0.04 2.02 1.86 1iciA1 PRO 143 HG2 -1.49 0.01 -0.00 -0.04 2.03 0.50 1iciA1 PRO 143 HG3 -0.53 0.12 0.01 -0.04 2.03 1.58 1iciA1 PRO 143 HD2 -0.82 0.09 0.18 -0.04 3.68 3.08 1iciA1 PRO 143 HD3 -0.67 0.18 0.22 -0.04 3.65 3.33 1iciA1 LYS 144 H 0.01 0.19 0.15 -0.55 8.42 8.22 1iciA1 LYS 144 HA 0.09 0.21 0.92 -0.75 4.32 4.78 1iciA1 LYS 144 HB2 0.03 -0.07 -0.01 -0.04 1.87 1.77 1iciA1 LYS 144 HB3 0.05 0.14 -0.12 -0.04 1.79 1.82 1iciA1 LYS 144 HG2 0.03 0.04 -0.68 -0.04 1.46 0.80 1iciA1 LYS 144 HG3 0.01 -0.00 -0.09 -0.04 1.46 1.34 1iciA1 LYS 144 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.64 1iciA1 LYS 144 HD3 0.05 0.02 -0.16 -0.04 1.68 1.56 1iciA1 LYS 144 HE2 0.03 -0.03 -0.11 -0.04 2.99 2.84 1iciA1 LYS 144 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1iciA1 CYS 145 H 0.10 0.87 0.06 -0.55 8.50 8.98 1iciA1 CYS 145 HA 0.14 0.07 0.35 -0.75 4.58 4.39 1iciA1 CYS 145 HB2 0.12 0.13 -0.02 -0.04 2.97 3.15 1iciA1 CYS 145 HB3 0.08 -0.13 0.10 -0.04 2.97 2.98 1iciA1 ASP 146 H 0.04 0.19 0.15 -0.55 8.40 8.24 1iciA1 ASP 146 HA 0.01 0.21 0.59 -0.75 4.63 4.69 1iciA1 ASP 146 HB2 -0.02 0.04 0.17 -0.04 2.71 2.86 1iciA1 ASP 146 HB3 -0.02 0.08 0.09 -0.04 2.70 2.81 1iciA1 LYS 147 H 0.04 -0.16 -0.43 -0.55 8.42 7.33 1iciA1 LYS 147 HA 0.01 0.30 0.90 -0.75 4.32 4.77 1iciA1 LYS 147 HB2 0.04 -0.14 0.06 -0.04 1.87 1.79 1iciA1 LYS 147 HB3 0.02 0.07 0.02 -0.04 1.79 1.86 1iciA1 LYS 147 HG2 0.03 -0.10 -0.10 -0.04 1.46 1.26 1iciA1 LYS 147 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1iciA1 LYS 147 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1iciA1 LYS 147 HD3 0.00 0.15 -0.14 -0.04 1.68 1.66 1iciA1 LYS 147 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.80 1iciA1 LYS 147 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1iciA1 CYS 148 H 0.04 -0.10 0.01 -0.55 8.50 7.90 1iciA1 CYS 148 HA 0.03 0.35 0.96 -0.75 4.58 5.16 1iciA1 CYS 148 HB2 0.03 0.11 0.13 -0.04 2.97 3.20 1iciA1 CYS 148 HB3 0.03 -0.01 -0.07 -0.04 2.97 2.88 1iciA1 GLY 149 H 0.04 0.24 -0.02 -0.55 8.43 8.14 1iciA1 GLY 149 HA2 0.03 0.17 0.31 -0.51 4.01 4.02 1iciA1 GLY 149 HA3 0.03 0.09 0.40 -0.51 4.01 4.02 1iciA1 SER 150 H 0.06 -0.15 -0.52 -0.55 8.46 7.31 1iciA1 SER 150 HA 0.07 0.23 0.50 -0.75 4.49 4.53 1iciA1 SER 150 HB2 0.08 -0.19 0.03 -0.04 3.95 3.83 1iciA1 SER 150 HB3 0.09 0.01 0.14 -0.04 3.93 4.13 1iciA1 LEU 151 H 0.12 0.12 0.17 -0.55 8.37 8.24 1iciA1 LEU 151 HA 0.16 0.23 0.60 -0.75 4.35 4.59 1iciA1 LEU 151 HB2 0.15 -0.04 0.18 -0.04 1.64 1.89 1iciA1 LEU 151 HB3 0.29 -0.06 0.13 -0.04 1.64 1.96 1iciA1 LEU 151 HG 0.54 0.27 0.04 -0.04 1.64 2.45 1iciA1 LEU 151 HD13 0.15 0.03 0.03 -0.04 0.93 1.10 1iciA1 LEU 151 HD23 0.05 -0.03 0.04 -0.04 0.89 0.91 1iciA1 LEU 152 H 0.24 0.63 0.26 -0.55 8.37 8.96 1iciA1 LEU 152 HA 0.19 0.01 0.73 -0.75 4.35 4.53 1iciA1 LEU 152 HB2 0.23 0.06 -0.13 -0.04 1.64 1.76 1iciA1 LEU 152 HB3 0.25 0.04 -0.11 -0.04 1.64 1.78 1iciA1 LEU 152 HG 0.17 -0.09 -0.42 -0.04 1.64 1.25 1iciA1 LEU 152 HD13 0.26 -0.01 -0.34 -0.04 0.93 0.79 1iciA1 LEU 152 HD23 0.18 -0.04 -0.35 -0.04 0.89 0.64 1iciA1 ARG 153 H 0.13 0.75 0.32 -0.55 8.46 9.10 1iciA1 ARG 153 HA 0.02 0.13 0.70 -0.75 4.34 4.44 1iciA1 ARG 153 HB2 -0.76 0.01 0.07 -0.04 1.90 1.18 1iciA1 ARG 153 HB3 -0.34 -0.02 -0.20 -0.04 1.80 1.20 1iciA1 ARG 153 HG2 -0.14 0.01 -0.25 -0.04 1.67 1.26 1iciA1 ARG 153 HG3 -0.34 0.01 -0.33 -0.04 1.67 0.97 1iciA1 ARG 153 HD2 -0.40 -0.07 -0.10 -0.04 3.22 2.61 1iciA1 ARG 153 HD3 -0.28 0.02 -0.18 -0.04 3.22 2.74 1iciA1 PRO 154 HA -0.31 0.18 0.54 -0.51 4.44 4.34 1iciA1 PRO 154 HB2 -0.89 -0.06 0.03 -0.04 2.28 1.31 1iciA1 PRO 154 HB3 -0.61 0.05 0.09 -0.04 2.02 1.51 1iciA1 PRO 154 HG2 -1.22 0.01 0.06 -0.04 2.03 0.83 1iciA1 PRO 154 HG3 -1.43 0.06 0.07 -0.04 2.03 0.69 1iciA1 PRO 154 HD2 -0.74 0.09 0.18 -0.04 3.68 3.17 1iciA1 PRO 154 HD3 -1.25 0.15 0.21 -0.04 3.65 2.72 1iciA1 GLY 155 H -0.23 0.79 0.26 -0.55 8.43 8.70 1iciA1 GLY 155 HA2 -0.32 0.13 0.44 -0.51 4.01 3.75 1iciA1 GLY 155 HA3 -0.22 -0.08 0.30 -0.51 4.01 3.50 1iciA1 VAL 156 H -0.61 0.42 -0.53 -0.55 8.24 6.97 1iciA1 VAL 156 HA -0.19 0.10 0.94 -0.75 4.13 4.23 1iciA1 VAL 156 HB -0.09 0.12 -0.01 -0.04 2.12 2.10 1iciA1 VAL 156 HG13 -0.08 -0.04 -0.36 -0.04 0.97 0.45 1iciA1 VAL 156 HG23 -0.63 -0.02 -0.30 -0.04 0.95 -0.03 1iciA1 VAL 157 H -0.10 0.51 -0.00 -0.55 8.24 8.10 1iciA1 VAL 157 HA -0.28 0.14 0.66 -0.75 4.13 3.89 1iciA1 VAL 157 HB -0.02 -0.08 0.14 -0.04 2.12 2.12 1iciA1 VAL 157 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.72 1iciA1 VAL 157 HG23 -0.04 0.02 -0.16 -0.04 0.95 0.73 1iciA1 TRP 158 H -0.12 0.15 0.06 -0.55 7.97 7.51 1iciA1 TRP 158 HA 0.03 0.15 0.76 -0.75 4.62 4.81 1iciA1 TRP 158 HB2 -0.05 -0.01 -0.09 -0.04 3.23 3.04 1iciA1 TRP 158 HB3 0.03 0.15 -0.11 -0.04 3.23 3.25 1iciA1 TRP 158 HD1 0.11 0.04 -0.18 -0.04 7.22 7.15 1iciA1 TRP 158 HE1 -0.01 -0.02 -0.11 -0.04 10.20 10.02 1iciA1 TRP 158 HE3 -0.12 -0.03 -0.18 -0.04 7.59 7.21 1iciA1 TRP 158 HZ2 -0.69 -0.02 -0.02 -0.04 7.44 6.68 1iciA1 TRP 158 HZ3 -0.42 0.00 -0.06 -0.04 7.13 6.61 1iciA1 TRP 158 HH2 -1.39 0.02 -0.01 -0.04 7.19 5.77 1iciA1 PHE 159 H 0.36 0.29 0.24 -0.55 8.34 8.68 1iciA1 PHE 159 HA 0.04 0.08 0.56 -0.75 4.62 4.54 1iciA1 PHE 159 HB2 0.03 -0.03 0.18 -0.04 3.15 3.29 1iciA1 PHE 159 HB3 0.03 0.05 0.19 -0.04 3.06 3.29 1iciA1 PHE 159 HD2 0.00 0.02 0.02 -0.04 7.28 7.28 1iciA1 PHE 159 HE2 0.00 0.01 0.00 -0.04 7.38 7.36 1iciA1 PHE 159 HZ 0.01 0.02 0.00 -0.04 7.32 7.30 1iciA1 GLY 160 H -0.72 0.17 0.20 -0.55 8.43 7.53 1iciA1 GLY 160 HA2 -0.56 -0.01 0.34 -0.51 4.01 3.27 1iciA1 GLY 160 HA3 -0.29 0.13 0.77 -0.51 4.01 4.12 1iciA1 GLU 161 H -0.08 0.38 -0.11 -0.55 8.60 8.25 1iciA1 GLU 161 HA -0.05 0.16 0.99 -0.75 4.29 4.63 1iciA1 GLU 161 HB2 -0.02 0.06 0.04 -0.04 2.09 2.12 1iciA1 GLU 161 HB3 -0.06 0.07 0.02 -0.04 1.99 1.99 1iciA1 GLU 161 HG2 0.04 0.04 -0.18 -0.04 2.34 2.19 1iciA1 GLU 161 HG3 0.13 -0.01 -0.35 -0.04 2.34 2.07 1iciA1 MET 162 H -0.04 0.11 0.13 -0.55 8.47 8.12 1iciA1 MET 162 HA -0.03 0.00 0.46 -0.75 4.52 4.20 1iciA1 MET 162 HB2 -0.03 -0.01 0.08 -0.04 2.15 2.15 1iciA1 MET 162 HB3 -0.02 0.09 0.06 -0.04 2.03 2.12 1iciA1 MET 162 HG2 -0.03 -0.01 0.07 -0.04 2.63 2.61 1iciA1 MET 162 HG3 -0.02 0.01 0.04 -0.04 2.56 2.54 1iciA1 MET 162 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.07 1iciA1 LEU 163 H 0.00 0.02 0.15 -0.55 8.37 8.00 1iciA1 LEU 163 HA -0.00 0.16 0.52 -0.75 4.35 4.27 1iciA1 LEU 163 HB2 0.02 -0.08 -0.03 -0.04 1.64 1.50 1iciA1 LEU 163 HB3 0.04 0.12 0.16 -0.04 1.64 1.92 1iciA1 LEU 163 HG 0.04 -0.07 0.09 -0.04 1.64 1.67 1iciA1 LEU 163 HD13 0.09 0.01 0.03 -0.04 0.93 1.02 1iciA1 LEU 163 HD23 0.07 0.05 0.00 -0.04 0.89 0.97 1iciA1 PRO 164 HA -0.02 0.18 0.49 -0.51 4.44 4.58 1iciA1 PRO 164 HB2 -0.01 -0.21 0.13 -0.04 2.28 2.14 1iciA1 PRO 164 HB3 -0.02 0.08 0.10 -0.04 2.02 2.13 1iciA1 PRO 164 HG2 -0.02 0.06 0.06 -0.04 2.03 2.08 1iciA1 PRO 164 HG3 -0.05 0.13 0.02 -0.04 2.03 2.09 1iciA1 PRO 164 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 1iciA1 PRO 164 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 1iciA1 PRO 165 HA -0.00 0.06 0.38 -0.51 4.44 4.37 1iciA1 PRO 165 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.30 1iciA1 PRO 165 HB3 -0.00 0.05 0.07 -0.04 2.02 2.09 1iciA1 PRO 165 HG2 -0.01 0.06 0.09 -0.04 2.03 2.12 1iciA1 PRO 165 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1iciA1 PRO 165 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 1iciA1 PRO 165 HD3 -0.02 0.28 0.27 -0.04 3.65 4.15 1iciA1 ASP 166 H -0.01 0.15 -0.17 -0.55 8.40 7.83 1iciA1 ASP 166 HA -0.00 0.09 0.40 -0.75 4.63 4.36 1iciA1 ASP 166 HB2 -0.00 0.03 0.07 -0.04 2.71 2.76 1iciA1 ASP 166 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 1iciA1 VAL 167 H -0.00 0.10 -0.29 -0.55 8.24 7.51 1iciA1 VAL 167 HA 0.00 0.05 0.36 -0.75 4.13 3.79 1iciA1 VAL 167 HB 0.01 0.15 0.13 -0.04 2.12 2.36 1iciA1 VAL 167 HG13 0.01 0.03 -0.18 -0.04 0.97 0.79 1iciA1 VAL 167 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 1iciA1 LEU 168 H 0.01 0.56 -0.16 -0.55 8.37 8.23 1iciA1 LEU 168 HA 0.01 -0.01 0.35 -0.75 4.35 3.94 1iciA1 LEU 168 HB2 0.01 -0.01 0.00 -0.04 1.64 1.61 1iciA1 LEU 168 HB3 0.01 0.10 0.09 -0.04 1.64 1.79 1iciA1 LEU 168 HG 0.01 0.00 -0.27 -0.04 1.64 1.34 1iciA1 LEU 168 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1iciA1 LEU 168 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1iciA1 ASP 169 H 0.00 0.65 -0.08 -0.55 8.40 8.42 1iciA1 ASP 169 HA -0.00 -0.01 0.35 -0.75 4.63 4.21 1iciA1 ASP 169 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.75 1iciA1 ASP 169 HB3 -0.00 0.07 0.18 -0.04 2.70 2.91 1iciA1 ARG 170 H -0.00 0.63 -0.15 -0.55 8.46 8.38 1iciA1 ARG 170 HA 0.00 0.00 0.35 -0.75 4.34 3.94 1iciA1 ARG 170 HB2 -0.00 0.11 0.14 -0.04 1.90 2.10 1iciA1 ARG 170 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.69 1iciA1 ARG 170 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1iciA1 ARG 170 HG3 0.00 0.26 0.08 -0.04 1.67 1.97 1iciA1 ARG 170 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1iciA1 ARG 170 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 1iciA1 ALA 171 H -0.00 0.54 -0.17 -0.55 8.40 8.22 1iciA1 ALA 171 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 1iciA1 ALA 171 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1iciA1 MET 172 H -0.00 0.62 -0.08 -0.55 8.47 8.46 1iciA1 MET 172 HA -0.00 -0.03 0.40 -0.75 4.52 4.14 1iciA1 MET 172 HB2 -0.00 0.14 0.16 -0.04 2.15 2.41 1iciA1 MET 172 HB3 -0.00 -0.02 -0.04 -0.04 2.03 1.93 1iciA1 MET 172 HG2 0.00 0.11 -0.03 -0.04 2.63 2.68 1iciA1 MET 172 HG3 0.00 -0.04 -0.05 -0.04 2.56 2.44 1iciA1 MET 172 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1iciA1 ARG 173 H -0.01 0.61 -0.05 -0.55 8.46 8.46 1iciA1 ARG 173 HA -0.02 0.01 0.36 -0.75 4.34 3.93 1iciA1 ARG 173 HB2 -0.01 0.08 0.08 -0.04 1.90 2.01 1iciA1 ARG 173 HB3 -0.03 -0.01 0.00 -0.04 1.80 1.72 1iciA1 ARG 173 HG2 -0.02 -0.04 -0.00 -0.04 1.67 1.57 1iciA1 ARG 173 HG3 -0.01 0.20 0.04 -0.04 1.67 1.86 1iciA1 ARG 173 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.06 1iciA1 ARG 173 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1iciA1 GLU 174 H 0.01 0.47 -0.31 -0.55 8.60 8.22 1iciA1 GLU 174 HA 0.04 0.06 0.39 -0.75 4.29 4.04 1iciA1 GLU 174 HB2 0.03 0.10 0.15 -0.04 2.09 2.32 1iciA1 GLU 174 HB3 0.09 -0.07 -0.06 -0.04 1.99 1.92 1iciA1 GLU 174 HG2 0.04 0.15 0.01 -0.04 2.34 2.49 1iciA1 GLU 174 HG3 0.03 -0.11 -0.10 -0.04 2.34 2.12 1iciA1 VAL 175 H 0.01 0.51 -0.02 -0.55 8.24 8.20 1iciA1 VAL 175 HA 0.04 0.05 0.49 -0.75 4.13 3.96 1iciA1 VAL 175 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 1iciA1 VAL 175 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.87 1iciA1 VAL 175 HG23 0.00 0.05 0.05 -0.04 0.95 1.00 1iciA1 GLU 176 H -0.02 0.52 -0.26 -0.55 8.60 8.30 1iciA1 GLU 176 HA -0.02 0.06 0.39 -0.75 4.29 3.97 1iciA1 GLU 176 HB2 -0.03 0.06 0.04 -0.04 2.09 2.11 1iciA1 GLU 176 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.94 1iciA1 GLU 176 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.20 1iciA1 GLU 176 HG3 -0.01 0.32 0.03 -0.04 2.34 2.64 1iciA1 ARG 177 H -0.07 0.16 -0.76 -0.55 8.46 7.24 1iciA1 ARG 177 HA -0.17 0.05 0.61 -0.75 4.34 4.07 1iciA1 ARG 177 HB2 -0.22 0.11 0.08 -0.04 1.90 1.83 1iciA1 ARG 177 HB3 -0.37 0.20 0.15 -0.04 1.80 1.74 1iciA1 ARG 177 HG2 -1.68 -0.02 -0.02 -0.04 1.67 -0.09 1iciA1 ARG 177 HG3 -0.48 -0.04 0.08 -0.04 1.67 1.19 1iciA1 ARG 177 HD2 -0.22 -0.05 -0.02 -0.04 3.22 2.89 1iciA1 ARG 177 HD3 -0.27 0.00 -0.05 -0.04 3.22 2.86 1iciA1 ALA 178 H 0.01 0.10 -0.15 -0.55 8.40 7.80 1iciA1 ALA 178 HA 0.26 0.16 0.70 -0.75 4.34 4.70 1iciA1 ALA 178 HB3 0.13 -0.01 0.12 -0.04 1.41 1.62 1iciA1 ASP 179 H 0.14 0.23 0.31 -0.55 8.40 8.53 1iciA1 ASP 179 HA 0.05 0.25 0.80 -0.75 4.63 4.97 1iciA1 ASP 179 HB2 0.05 0.04 0.14 -0.04 2.71 2.89 1iciA1 ASP 179 HB3 0.06 0.10 0.07 -0.04 2.70 2.89 1iciA1 VAL 180 H 0.08 0.29 0.16 -0.55 8.24 8.22 1iciA1 VAL 180 HA 0.05 0.20 0.87 -0.75 4.13 4.49 1iciA1 VAL 180 HB 0.03 -0.06 0.02 -0.04 2.12 2.06 1iciA1 VAL 180 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 1iciA1 VAL 180 HG23 0.04 0.03 -0.18 -0.04 0.95 0.80 1iciA1 ILE 181 H 0.04 0.46 0.24 -0.55 8.25 8.43 1iciA1 ILE 181 HA 0.03 0.32 0.87 -0.75 4.18 4.64 1iciA1 ILE 181 HB 0.03 0.09 -0.14 -0.04 1.89 1.83 1iciA1 ILE 181 HG12 0.01 -0.07 -0.50 -0.04 1.49 0.88 1iciA1 ILE 181 HG13 0.00 0.05 -0.28 -0.04 1.21 0.94 1iciA1 ILE 181 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 1iciA1 ILE 181 HD13 -0.00 -0.02 -0.22 -0.04 0.88 0.59 1iciA1 ILE 182 H 0.04 0.61 0.41 -0.55 8.25 8.75 1iciA1 ILE 182 HA 0.05 0.28 0.94 -0.75 4.18 4.69 1iciA1 ILE 182 HB 0.17 -0.05 0.19 -0.04 1.89 2.15 1iciA1 ILE 182 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 1iciA1 ILE 182 HG13 0.05 0.04 -0.07 -0.04 1.21 1.19 1iciA1 ILE 182 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.87 1iciA1 ILE 182 HD13 0.05 -0.00 -0.10 -0.04 0.88 0.79 1iciA1 VAL 183 H 0.04 0.71 0.29 -0.55 8.24 8.73 1iciA1 VAL 183 HA 0.00 0.26 1.02 -0.75 4.13 4.66 1iciA1 VAL 183 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 1iciA1 VAL 183 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.79 1iciA1 VAL 183 HG23 0.00 0.03 -0.20 -0.04 0.95 0.75 1iciA1 ALA 184 H 0.03 0.55 0.30 -0.55 8.40 8.73 1iciA1 ALA 184 HA 0.05 0.34 1.33 -0.75 4.34 5.30 1iciA1 ALA 184 HB3 0.19 -0.00 0.01 -0.04 1.41 1.57 1iciA1 GLY 185 H 0.03 0.65 0.39 -0.55 8.43 8.95 1iciA1 GLY 185 HA2 0.02 0.08 0.41 -0.51 4.01 4.02 1iciA1 GLY 185 HA3 0.03 -0.07 0.45 -0.51 4.01 3.91 1iciA1 THR 186 H 0.02 0.33 -0.15 -0.55 8.28 7.93 1iciA1 THR 186 HA 0.03 0.07 1.04 -0.75 4.39 4.78 1iciA1 THR 186 HB 0.02 0.03 -0.19 -0.04 4.32 4.13 1iciA1 THR 186 HG23 0.01 0.06 -0.21 -0.04 1.22 1.03 1iciA1 SER 187 H 0.04 0.10 0.14 -0.55 8.46 8.19 1iciA1 SER 187 HA 0.02 0.20 0.44 -0.75 4.49 4.39 1iciA1 SER 187 HB2 0.02 0.12 0.10 -0.04 3.95 4.16 1iciA1 SER 187 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 1iciA1 ALA 188 H 0.02 -0.06 -0.46 -0.55 8.40 7.35 1iciA1 ALA 188 HA 0.02 0.01 0.18 -0.75 4.34 3.79 1iciA1 ALA 188 HB3 -0.00 0.06 -0.06 -0.04 1.41 1.37 1iciA1 VAL 189 H 0.03 -0.22 -0.16 -0.55 8.24 7.35 1iciA1 VAL 189 HA 0.01 0.31 0.88 -0.75 4.13 4.57 1iciA1 VAL 189 HB 0.02 -0.15 -0.03 -0.04 2.12 1.91 1iciA1 VAL 189 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 1iciA1 VAL 189 HG23 0.00 0.08 -0.11 -0.04 0.95 0.88 1iciA1 VAL 190 H 0.04 -0.12 0.08 -0.55 8.24 7.69 1iciA1 VAL 190 HA 0.02 0.13 0.48 -0.75 4.13 4.01 1iciA1 VAL 190 HB 0.10 -0.12 0.13 -0.04 2.12 2.19 1iciA1 VAL 190 HG13 0.07 0.02 -0.13 -0.04 0.97 0.89 1iciA1 VAL 190 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 1iciA1 GLN 191 H 0.06 0.20 0.22 -0.55 8.47 8.40 1iciA1 GLN 191 HA 0.07 -0.13 0.65 -0.75 4.36 4.19 1iciA1 GLN 191 HB2 0.07 0.04 0.06 -0.04 2.15 2.28 1iciA1 GLN 191 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1iciA1 GLN 191 HG2 0.04 0.16 -0.06 -0.04 2.40 2.50 1iciA1 GLN 191 HG3 0.04 0.05 -0.01 -0.04 2.39 2.43 1iciA1 GLN 191 HE21 0.02 0.05 -0.18 -0.04 6.97 6.82 1iciA1 GLN 191 HE22 0.02 0.06 -0.09 -0.04 7.69 7.64 1iciA1 PRO 192 HA 0.05 0.06 0.31 -0.51 4.44 4.35 1iciA1 PRO 192 HB2 0.04 0.06 0.04 -0.04 2.28 2.38 1iciA1 PRO 192 HB3 0.04 0.08 0.06 -0.04 2.02 2.16 1iciA1 PRO 192 HG2 0.07 0.03 -0.05 -0.04 2.03 2.03 1iciA1 PRO 192 HG3 0.05 0.08 0.04 -0.04 2.03 2.16 1iciA1 PRO 192 HD2 0.12 0.13 0.34 -0.04 3.68 4.23 1iciA1 PRO 192 HD3 0.07 0.14 0.13 -0.04 3.65 3.95 1iciA1 ALA 193 H 0.12 0.22 -0.17 -0.55 8.40 8.02 1iciA1 ALA 193 HA 0.03 0.09 0.33 -0.75 4.34 4.03 1iciA1 ALA 193 HB3 0.06 0.04 -0.02 -0.04 1.41 1.45 1iciA1 ALA 194 H 0.05 0.37 -0.16 -0.55 8.40 8.12 1iciA1 ALA 194 HA 0.02 -0.03 0.21 -0.75 4.34 3.79 1iciA1 ALA 194 HB3 0.03 0.00 -0.41 -0.04 1.41 0.99 1iciA1 SER 195 H 0.03 0.26 -0.53 -0.55 8.46 7.67 1iciA1 SER 195 HA 0.01 0.14 0.56 -0.75 4.49 4.44 1iciA1 SER 195 HB2 0.02 0.13 0.05 -0.04 3.95 4.11 1iciA1 SER 195 HB3 0.01 -0.00 -0.00 -0.04 3.93 3.90 1iciA1 LEU 196 H 0.01 0.31 -0.16 -0.55 8.37 7.98 1iciA1 LEU 196 HA 0.01 0.02 0.32 -0.75 4.35 3.95 1iciA1 LEU 196 HB2 -0.00 0.10 0.07 -0.04 1.64 1.77 1iciA1 LEU 196 HB3 -0.00 -0.00 -0.03 -0.04 1.64 1.57 1iciA1 LEU 196 HG 0.01 0.04 0.05 -0.04 1.64 1.69 1iciA1 LEU 196 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1iciA1 LEU 196 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 1iciA1 PRO 197 HA 0.00 0.07 0.34 -0.51 4.44 4.35 1iciA1 PRO 197 HB2 -0.01 0.09 -0.10 -0.04 2.28 2.22 1iciA1 PRO 197 HB3 -0.00 0.00 -0.02 -0.04 2.02 1.96 1iciA1 PRO 197 HG2 -0.00 -0.02 -0.05 -0.04 2.03 1.91 1iciA1 PRO 197 HG3 -0.00 -0.02 -0.08 -0.04 2.03 1.88 1iciA1 PRO 197 HD2 0.00 0.36 -0.37 -0.04 3.68 3.63 1iciA1 PRO 197 HD3 -0.00 0.16 -0.01 -0.04 3.65 3.76 1iciA1 LEU 198 H 0.00 0.39 -0.48 -0.55 8.37 7.74 1iciA1 LEU 198 HA -0.00 0.05 0.37 -0.75 4.35 4.02 1iciA1 LEU 198 HB2 0.00 0.13 0.09 -0.04 1.64 1.82 1iciA1 LEU 198 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 1iciA1 LEU 198 HG 0.00 0.01 0.10 -0.04 1.64 1.72 1iciA1 LEU 198 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1iciA1 LEU 198 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 1iciA1 ILE 199 H 0.00 0.33 -0.17 -0.55 8.25 7.86 1iciA1 ILE 199 HA 0.00 0.01 0.35 -0.75 4.18 3.79 1iciA1 ILE 199 HB 0.00 0.14 0.08 -0.04 1.89 2.07 1iciA1 ILE 199 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.38 1iciA1 ILE 199 HG13 0.00 -0.01 -0.03 -0.04 1.21 1.13 1iciA1 ILE 199 HG23 0.00 0.04 -0.27 -0.04 0.93 0.66 1iciA1 ILE 199 HD13 0.01 -0.05 -0.08 -0.04 0.88 0.71 1iciA1 VAL 200 H 0.01 0.21 -0.24 -0.55 8.24 7.67 1iciA1 VAL 200 HA 0.02 0.26 0.33 -0.75 4.13 3.98 1iciA1 VAL 200 HB 0.02 0.04 -0.02 -0.04 2.12 2.11 1iciA1 VAL 200 HG13 0.03 0.04 -0.43 -0.04 0.97 0.58 1iciA1 VAL 200 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 1iciA1 LYS 201 H 0.01 0.41 -0.29 -0.55 8.42 8.00 1iciA1 LYS 201 HA 0.02 0.19 0.29 -0.75 4.32 4.06 1iciA1 LYS 201 HB2 -0.00 0.11 0.17 -0.04 1.87 2.10 1iciA1 LYS 201 HB3 0.00 -0.01 0.05 -0.04 1.79 1.80 1iciA1 LYS 201 HG2 0.00 -0.04 0.02 -0.04 1.46 1.39 1iciA1 LYS 201 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.35 1iciA1 LYS 201 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 1iciA1 LYS 201 HD3 0.02 0.03 0.04 -0.04 1.68 1.72 1iciA1 LYS 201 HE2 -0.03 0.16 0.09 -0.04 2.99 3.16 1iciA1 LYS 201 HE3 0.03 -0.06 0.02 -0.04 2.99 2.94 1iciA1 GLN 202 H 0.01 0.65 -0.04 -0.55 8.47 8.54 1iciA1 GLN 202 HA 0.01 -0.01 0.43 -0.75 4.36 4.04 1iciA1 GLN 202 HB2 0.01 0.09 0.11 -0.04 2.15 2.32 1iciA1 GLN 202 HB3 0.01 -0.07 0.04 -0.04 2.02 1.95 1iciA1 GLN 202 HG2 0.01 0.10 0.06 -0.04 2.40 2.52 1iciA1 GLN 202 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.25 1iciA1 GLN 202 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1iciA1 GLN 202 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 1iciA1 ARG 203 H 0.01 0.45 -0.43 -0.55 8.46 7.93 1iciA1 ARG 203 HA 0.01 0.06 0.79 -0.75 4.34 4.44 1iciA1 ARG 203 HB2 0.01 0.15 0.11 -0.04 1.90 2.13 1iciA1 ARG 203 HB3 0.00 -0.06 0.18 -0.04 1.80 1.88 1iciA1 ARG 203 HG2 0.00 -0.10 -0.09 -0.04 1.67 1.44 1iciA1 ARG 203 HG3 0.00 0.26 0.03 -0.04 1.67 1.92 1iciA1 ARG 203 HD2 -0.01 0.10 0.04 -0.04 3.22 3.31 1iciA1 ARG 203 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.21 1iciA1 GLY 204 H 0.02 0.44 -0.40 -0.55 8.43 7.94 1iciA1 GLY 204 HA2 0.02 -0.04 0.34 -0.51 4.01 3.82 1iciA1 GLY 204 HA3 0.02 0.02 0.62 -0.51 4.01 4.16 1iciA1 GLY 205 H 0.02 0.49 -0.07 -0.55 8.43 8.33 1iciA1 GLY 205 HA2 0.04 0.11 0.62 -0.51 4.01 4.27 1iciA1 GLY 205 HA3 0.04 -0.00 0.18 -0.51 4.01 3.71 1iciA1 ALA 206 H 0.05 0.51 0.36 -0.55 8.40 8.78 1iciA1 ALA 206 HA 0.06 0.20 0.89 -0.75 4.34 4.73 1iciA1 ALA 206 HB3 0.09 -0.02 0.08 -0.04 1.41 1.53 1iciA1 ILE 207 H 0.07 0.14 0.27 -0.55 8.25 8.18 1iciA1 ILE 207 HA 0.04 0.26 1.06 -0.75 4.18 4.78 1iciA1 ILE 207 HB 0.01 -0.04 0.24 -0.04 1.89 2.06 1iciA1 ILE 207 HG12 0.01 0.01 -0.10 -0.04 1.49 1.37 1iciA1 ILE 207 HG13 0.02 0.04 -0.27 -0.04 1.21 0.96 1iciA1 ILE 207 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 1iciA1 ILE 207 HD13 -0.02 0.07 -0.13 -0.04 0.88 0.77 1iciA1 ILE 208 H 0.04 0.77 0.32 -0.55 8.25 8.83 1iciA1 ILE 208 HA 0.12 0.20 1.06 -0.75 4.18 4.80 1iciA1 ILE 208 HB 0.03 -0.02 0.12 -0.04 1.89 1.97 1iciA1 ILE 208 HG12 0.04 0.01 -0.13 -0.04 1.49 1.37 1iciA1 ILE 208 HG13 0.07 -0.04 -0.43 -0.04 1.21 0.77 1iciA1 ILE 208 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 1iciA1 ILE 208 HD13 -0.05 0.00 -0.15 -0.04 0.88 0.64 1iciA1 GLU 209 H 0.04 0.82 0.33 -0.55 8.60 9.24 1iciA1 GLU 209 HA 0.02 0.19 0.98 -0.75 4.29 4.71 1iciA1 GLU 209 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 1iciA1 GLU 209 HB3 -0.05 0.06 0.22 -0.04 1.99 2.19 1iciA1 GLU 209 HG2 -0.02 -0.06 -0.33 -0.04 2.34 1.90 1iciA1 GLU 209 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 1iciA1 ILE 210 H 0.02 0.64 0.35 -0.55 8.25 8.72 1iciA1 ILE 210 HA 0.01 0.24 0.97 -0.75 4.18 4.65 1iciA1 ILE 210 HB 0.05 -0.13 0.15 -0.04 1.89 1.91 1iciA1 ILE 210 HG12 0.00 0.06 -0.18 -0.04 1.49 1.33 1iciA1 ILE 210 HG13 0.02 0.04 -0.51 -0.04 1.21 0.72 1iciA1 ILE 210 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.68 1iciA1 ILE 210 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 1iciA1 ASN 211 H 0.01 0.71 0.22 -0.55 8.53 8.92 1iciA1 ASN 211 HA 0.01 -0.04 0.75 -0.75 4.76 4.73 1iciA1 ASN 211 HB2 0.00 -0.03 -0.25 -0.04 2.88 2.56 1iciA1 ASN 211 HB3 -0.01 0.36 0.04 -0.04 2.79 3.15 1iciA1 ASN 211 HD21 0.01 -0.11 -0.25 -0.04 7.03 6.64 1iciA1 ASN 211 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 1iciA1 PRO 212 HA 0.01 0.05 0.45 -0.51 4.44 4.44 1iciA1 PRO 212 HB2 0.01 0.08 0.00 -0.04 2.28 2.33 1iciA1 PRO 212 HB3 0.01 -0.05 -0.06 -0.04 2.02 1.87 1iciA1 PRO 212 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1iciA1 PRO 212 HG3 0.01 -0.01 0.03 -0.04 2.03 2.01 1iciA1 PRO 212 HD2 0.01 0.01 0.27 -0.04 3.68 3.92 1iciA1 PRO 212 HD3 0.01 0.19 0.10 -0.04 3.65 3.90 1iciA1 ASP 213 H 0.01 -0.02 -0.41 -0.55 8.40 7.43 1iciA1 ASP 213 HA 0.01 0.22 0.86 -0.75 4.63 4.96 1iciA1 ASP 213 HB2 0.01 -0.13 -0.06 -0.04 2.71 2.49 1iciA1 ASP 213 HB3 0.01 0.24 -0.01 -0.04 2.70 2.89 1iciA1 GLU 214 H 0.00 0.13 0.12 -0.55 8.60 8.31 1iciA1 GLU 214 HA -0.03 0.11 0.63 -0.75 4.29 4.25 1iciA1 GLU 214 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 1iciA1 GLU 214 HB3 -0.01 0.07 0.03 -0.04 1.99 2.04 1iciA1 GLU 214 HG2 -0.00 0.03 -0.04 -0.04 2.34 2.29 1iciA1 GLU 214 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 1iciA1 THR 215 H -0.04 0.10 0.19 -0.55 8.28 7.98 1iciA1 THR 215 HA -0.01 0.26 0.81 -0.75 4.39 4.69 1iciA1 THR 215 HB -0.01 0.29 0.07 -0.04 4.32 4.63 1iciA1 THR 215 HG23 -0.00 0.05 -0.33 -0.04 1.22 0.89 1iciA1 PRO 216 HA -0.02 0.11 0.45 -0.51 4.44 4.46 1iciA1 PRO 216 HB2 -0.01 0.15 0.09 -0.04 2.28 2.47 1iciA1 PRO 216 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1iciA1 PRO 216 HG2 -0.00 0.04 0.07 -0.04 2.03 2.10 1iciA1 PRO 216 HG3 -0.01 0.00 0.05 -0.04 2.03 2.04 1iciA1 PRO 216 HD2 -0.00 0.26 0.21 -0.04 3.68 4.11 1iciA1 PRO 216 HD3 -0.00 0.07 0.19 -0.04 3.65 3.87 1iciA1 LEU 217 H -0.03 -0.06 -0.56 -0.55 8.37 7.17 1iciA1 LEU 217 HA -0.04 0.22 0.55 -0.75 4.35 4.32 1iciA1 LEU 217 HB2 -0.02 -0.00 -0.02 -0.04 1.64 1.56 1iciA1 LEU 217 HB3 -0.04 -0.06 -0.07 -0.04 1.64 1.44 1iciA1 LEU 217 HG -0.04 0.01 -0.13 -0.04 1.64 1.44 1iciA1 LEU 217 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 1iciA1 LEU 217 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 1iciA1 THR 218 H -0.07 0.07 -0.12 -0.55 8.28 7.61 1iciA1 THR 218 HA -0.16 -0.01 0.30 -0.75 4.39 3.76 1iciA1 THR 218 HB -0.08 0.16 0.10 -0.04 4.32 4.46 1iciA1 THR 218 HG23 -0.26 0.01 -0.04 -0.04 1.22 0.89 1iciA1 PRO 219 HA -0.08 0.08 0.35 -0.51 4.44 4.28 1iciA1 PRO 219 HB2 -0.10 0.06 -0.05 -0.04 2.28 2.15 1iciA1 PRO 219 HB3 -0.12 0.06 0.09 -0.04 2.02 2.02 1iciA1 PRO 219 HG2 -0.06 0.03 0.01 -0.04 2.03 1.96 1iciA1 PRO 219 HG3 -0.07 -0.01 0.03 -0.04 2.03 1.93 1iciA1 PRO 219 HD2 -0.07 0.24 -0.48 -0.04 3.68 3.33 1iciA1 PRO 219 HD3 -0.06 0.05 0.04 -0.04 3.65 3.63 1iciA1 ILE 220 H -0.16 0.48 -0.54 -0.55 8.25 7.49 1iciA1 ILE 220 HA -0.53 0.26 1.03 -0.75 4.18 4.19 1iciA1 ILE 220 HB -0.13 -0.02 0.11 -0.04 1.89 1.81 1iciA1 ILE 220 HG12 -0.09 0.18 0.02 -0.04 1.49 1.57 1iciA1 ILE 220 HG13 -0.08 -0.05 -0.30 -0.04 1.21 0.73 1iciA1 ILE 220 HG23 -0.10 -0.00 -0.17 -0.04 0.93 0.61 1iciA1 ILE 220 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 1iciA1 ALA 221 H -0.17 0.58 -0.03 -0.55 8.40 8.24 1iciA1 ALA 221 HA -0.04 -0.00 0.64 -0.75 4.34 4.19 1iciA1 ALA 221 HB3 -0.09 -0.00 -0.05 -0.04 1.41 1.22 1iciA1 ASP 222 H 0.06 0.17 0.39 -0.55 8.40 8.47 1iciA1 ASP 222 HA 0.08 0.14 0.54 -0.75 4.63 4.63 1iciA1 ASP 222 HB2 0.20 0.03 0.21 -0.04 2.71 3.11 1iciA1 ASP 222 HB3 0.07 -0.05 0.14 -0.04 2.70 2.82 1iciA1 TYR 223 H 0.16 0.40 0.13 -0.55 8.29 8.43 1iciA1 TYR 223 HA 0.12 0.24 0.85 -0.75 4.56 5.01 1iciA1 TYR 223 HB2 0.03 -0.05 0.10 -0.04 3.06 3.09 1iciA1 TYR 223 HB3 0.03 -0.01 -0.11 -0.04 2.98 2.85 1iciA1 TYR 223 HD2 0.04 -0.00 -0.18 -0.04 7.15 6.97 1iciA1 TYR 223 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 1iciA1 SER 224 H 0.20 0.66 0.14 -0.55 8.46 8.91 1iciA1 SER 224 HA -0.03 0.17 0.94 -0.75 4.49 4.82 1iciA1 SER 224 HB2 -0.47 0.05 -0.09 -0.04 3.95 3.39 1iciA1 SER 224 HB3 -0.66 0.03 0.09 -0.04 3.93 3.35 1iciA1 LEU 225 H 0.03 0.73 0.25 -0.55 8.37 8.83 1iciA1 LEU 225 HA 0.06 0.20 0.86 -0.75 4.35 4.71 1iciA1 LEU 225 HB2 0.02 -0.10 0.09 -0.04 1.64 1.61 1iciA1 LEU 225 HB3 0.03 -0.00 -0.12 -0.04 1.64 1.50 1iciA1 LEU 225 HG 0.07 0.06 -0.26 -0.04 1.64 1.46 1iciA1 LEU 225 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.64 1iciA1 LEU 225 HD23 0.09 0.02 -0.50 -0.04 0.89 0.46 1iciA1 ARG 226 H 0.04 0.24 0.12 -0.55 8.46 8.31 1iciA1 ARG 226 HA 0.02 0.45 0.63 -0.75 4.34 4.69 1iciA1 ARG 226 HB2 0.04 -0.03 0.25 -0.04 1.90 2.12 1iciA1 ARG 226 HB3 0.03 0.02 0.09 -0.04 1.80 1.89 1iciA1 ARG 226 HG2 0.05 0.01 -0.04 -0.04 1.67 1.64 1iciA1 ARG 226 HG3 0.04 -0.01 0.02 -0.04 1.67 1.68 1iciA1 ARG 226 HD2 0.02 0.01 -0.15 -0.04 3.22 3.07 1iciA1 ARG 226 HD3 0.02 0.18 -0.28 -0.04 3.22 3.10 1iciA1 GLY 227 H 0.01 0.39 -0.04 -0.55 8.43 8.24 1iciA1 GLY 227 HA2 0.01 0.10 0.43 -0.51 4.01 4.04 1iciA1 GLY 227 HA3 0.01 0.05 0.21 -0.51 4.01 3.77 1iciA1 LYS 228 H -0.00 0.16 0.13 -0.55 8.42 8.16 1iciA1 LYS 228 HA -0.01 0.12 0.57 -0.75 4.32 4.25 1iciA1 LYS 228 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.97 1iciA1 LYS 228 HB3 -0.02 -0.12 0.09 -0.04 1.79 1.70 1iciA1 LYS 228 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 1iciA1 LYS 228 HG3 -0.00 0.06 0.07 -0.04 1.46 1.54 1iciA1 LYS 228 HD2 -0.01 0.04 0.05 -0.04 1.69 1.74 1iciA1 LYS 228 HD3 -0.01 -0.06 0.05 -0.04 1.68 1.62 1iciA1 LYS 228 HE2 -0.00 0.07 0.02 -0.04 2.99 3.03 1iciA1 LYS 228 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1iciA1 ALA 229 H -0.01 0.20 0.15 -0.55 8.40 8.20 1iciA1 ALA 229 HA -0.02 0.14 0.29 -0.75 4.34 3.99 1iciA1 ALA 229 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1iciA1 GLY 230 H -0.04 0.08 -0.21 -0.55 8.43 7.71 1iciA1 GLY 230 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.75 1iciA1 GLY 230 HA3 -0.04 0.08 0.30 -0.51 4.01 3.84 1iciA1 GLU 231 H -0.03 0.05 -0.11 -0.55 8.60 7.97 1iciA1 GLU 231 HA -0.03 0.10 0.37 -0.75 4.29 3.97 1iciA1 GLU 231 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.12 1iciA1 GLU 231 HB3 -0.02 0.09 0.02 -0.04 1.99 2.04 1iciA1 GLU 231 HG2 -0.02 -0.13 0.09 -0.04 2.34 2.24 1iciA1 GLU 231 HG3 -0.01 0.08 0.06 -0.04 2.34 2.42 1iciA1 VAL 232 H -0.04 0.50 -0.16 -0.55 8.24 7.99 1iciA1 VAL 232 HA -0.06 0.07 0.34 -0.75 4.13 3.72 1iciA1 VAL 232 HB -0.04 -0.02 -0.10 -0.04 2.12 1.92 1iciA1 VAL 232 HG13 -0.05 0.01 -0.28 -0.04 0.97 0.61 1iciA1 VAL 232 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.72 1iciA1 MET 233 H -0.10 0.58 -0.13 -0.55 8.47 8.27 1iciA1 MET 233 HA -0.18 0.05 0.42 -0.75 4.52 4.05 1iciA1 MET 233 HB2 -0.21 0.15 0.14 -0.04 2.15 2.19 1iciA1 MET 233 HB3 -0.38 -0.00 -0.03 -0.04 2.03 1.58 1iciA1 MET 233 HG2 -0.17 -0.07 0.04 -0.04 2.63 2.38 1iciA1 MET 233 HG3 -0.55 -0.07 -0.01 -0.04 2.56 1.89 1iciA1 MET 233 HE3 -0.90 0.01 -0.13 -0.04 2.10 1.05 1iciA1 ASP 234 H -0.10 0.47 -0.26 -0.55 8.40 7.96 1iciA1 ASP 234 HA -0.07 0.04 0.40 -0.75 4.63 4.24 1iciA1 ASP 234 HB2 -0.05 0.07 0.12 -0.04 2.71 2.81 1iciA1 ASP 234 HB3 -0.05 0.06 0.18 -0.04 2.70 2.86 1iciA1 GLU 235 H -0.08 0.56 -0.06 -0.55 8.60 8.48 1iciA1 GLU 235 HA -0.06 0.00 0.33 -0.75 4.29 3.81 1iciA1 GLU 235 HB2 -0.09 0.03 0.13 -0.04 2.09 2.12 1iciA1 GLU 235 HB3 -0.15 0.07 0.07 -0.04 1.99 1.94 1iciA1 GLU 235 HG2 -0.60 -0.02 -0.02 -0.04 2.34 1.66 1iciA1 GLU 235 HG3 -0.10 -0.01 0.05 -0.04 2.34 2.24 1iciA1 LEU 236 H -0.13 0.42 -0.42 -0.55 8.37 7.70 1iciA1 LEU 236 HA -0.17 -0.02 0.39 -0.75 4.35 3.79 1iciA1 LEU 236 HB2 -0.13 0.11 0.08 -0.04 1.64 1.66 1iciA1 LEU 236 HB3 -0.14 0.07 0.15 -0.04 1.64 1.68 1iciA1 LEU 236 HG -0.10 0.03 -0.19 -0.04 1.64 1.34 1iciA1 LEU 236 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.71 1iciA1 LEU 236 HD23 -0.10 -0.02 -0.13 -0.04 0.89 0.60 1iciA1 VAL 237 H -0.10 0.74 0.02 -0.55 8.24 8.35 1iciA1 VAL 237 HA -0.05 0.03 0.42 -0.75 4.13 3.78 1iciA1 VAL 237 HB -0.06 0.06 0.12 -0.04 2.12 2.20 1iciA1 VAL 237 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1iciA1 VAL 237 HG23 -0.13 0.03 0.05 -0.04 0.95 0.86 1iciA1 ARG 238 H -0.00 0.48 -0.22 -0.55 8.46 8.17 1iciA1 ARG 238 HA 0.03 0.04 0.37 -0.75 4.34 4.03 1iciA1 ARG 238 HB2 0.05 0.01 0.08 -0.04 1.90 2.00 1iciA1 ARG 238 HB3 0.21 0.07 0.15 -0.04 1.80 2.19 1iciA1 ARG 238 HG2 0.05 -0.00 -0.26 -0.04 1.67 1.42 1iciA1 ARG 238 HG3 0.03 -0.00 -0.00 -0.04 1.67 1.65 1iciA1 ARG 238 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.18 1iciA1 ARG 238 HD3 0.14 -0.01 -0.02 -0.04 3.22 3.29 1iciA1 HIS 239 H 0.31 0.46 -0.06 -0.55 8.41 8.58 1iciA1 HIS 239 HA -0.02 -0.00 0.40 -0.75 4.63 4.25 1iciA1 HIS 239 HB2 -0.03 0.12 0.15 -0.04 3.26 3.45 1iciA1 HIS 239 HB3 -0.03 -0.04 -0.00 -0.04 3.20 3.09 1iciA1 HIS 239 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1iciA1 HIS 239 HE1 -0.02 -0.05 0.02 -0.04 7.75 7.66 1iciA1 VAL 240 H 0.05 0.54 -0.13 -0.55 8.24 8.15 1iciA1 VAL 240 HA 0.01 -0.00 0.36 -0.75 4.13 3.75 1iciA1 VAL 240 HB -0.01 0.03 0.09 -0.04 2.12 2.19 1iciA1 VAL 240 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 1iciA1 VAL 240 HG23 -0.02 0.04 -0.00 -0.04 0.95 0.92 1iciA1 ARG 241 H 0.01 0.57 -0.31 -0.55 8.46 8.18 1iciA1 ARG 241 HA -0.00 0.03 0.36 -0.75 4.34 3.98 1iciA1 ARG 241 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.94 1iciA1 ARG 241 HB3 0.01 0.22 0.26 -0.04 1.80 2.25 1iciA1 ARG 241 HG2 -0.01 0.00 -0.35 -0.04 1.67 1.28 1iciA1 ARG 241 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.58 1iciA1 ARG 241 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.14 1iciA1 ARG 241 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.07 1iciA1 LYS 242 H -0.00 0.45 -0.09 -0.55 8.42 8.23 1iciA1 LYS 242 HA -0.02 0.04 0.45 -0.75 4.32 4.04 1iciA1 LYS 242 HB2 -0.05 -0.03 0.09 -0.04 1.87 1.84 1iciA1 LYS 242 HB3 -0.06 0.05 0.18 -0.04 1.79 1.91 1iciA1 LYS 242 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.16 1iciA1 LYS 242 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 1iciA1 LYS 242 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.51 1iciA1 LYS 242 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 1iciA1 LYS 242 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 1iciA1 LYS 242 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 1iciA1 ALA 243 H -0.01 0.63 0.01 -0.55 8.40 8.48 1iciA1 ALA 243 HA -0.01 -0.01 0.40 -0.75 4.34 3.96 1iciA1 ALA 243 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 1iciA1 LEU 244 H -0.01 0.36 -0.60 -0.55 8.37 7.58 1iciA1 LEU 244 HA -0.00 0.06 0.56 -0.75 4.35 4.21 1iciA1 LEU 244 HB2 -0.01 0.32 0.14 -0.04 1.64 2.06 1iciA1 LEU 244 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.66 1iciA1 LEU 244 HG -0.00 -0.04 0.16 -0.04 1.64 1.71 1iciA1 LEU 244 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 1iciA1 LEU 244 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 1iciA1 SER 245 H -0.01 0.35 -0.72 -0.55 8.46 7.54 1iciA1 SER 245 HA -0.01 0.17 0.66 -0.75 4.49 4.56 1iciA1 SER 245 HB2 -0.01 0.13 0.11 -0.04 3.95 4.15 1iciA1 SER 245 HB3 -0.01 -0.12 0.07 -0.04 3.93 3.83