============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 24 1.000 -1.282 7.974 -23.142 -99.200 -91.000 PHE 27 1.000 1.338 4.123 -23.050 -99.200 -91.000 TRP 38 1.040 -5.836 7.342 -12.861 -99.200 -91.000 TRP6 38 1.020 -4.335 9.124 -12.453 -99.200 -91.000 TRP 49 1.040 -6.819 -1.079 -9.834 -99.200 -91.000 TRP6 49 1.020 -9.123 -1.620 -9.902 -99.200 -91.000 HIS 52 0.900 -6.854 -1.066 -16.703 -99.200 -91.000 TYR 54 0.840 -9.882 -3.101 -19.424 -99.200 -91.000 TRP 55 1.040 -8.464 -1.747 -26.992 -99.200 -91.000 TRP6 55 1.020 -8.545 -3.622 -25.546 -99.200 -91.000 TYR 61 0.840 -15.055 3.729 -12.359 -99.200 -91.000 PHE 81 1.000 -8.183 14.033 -19.080 -99.200 -91.000 TYR 95 0.840 -4.613 10.190 -5.194 -99.200 -91.000 TYR 96 0.840 2.953 6.253 -7.058 -99.200 -91.000 TYR 112 0.840 7.345 0.934 -19.548 -99.200 -91.000 TRP 113 1.040 4.265 1.117 -11.544 -99.200 -91.000 TRP6 113 1.020 2.957 1.095 -9.581 -99.200 -91.000 TYR 132 0.840 8.200 26.871 20.328 -99.200 -91.000 TYR 148 0.840 5.584 21.872 9.401 -99.200 -91.000 PHE 149 1.000 -2.162 22.411 5.496 -99.200 -91.000 TRP 157 1.040 20.723 20.832 12.705 -99.200 -91.000 TRP6 157 1.020 20.107 21.771 14.784 -99.200 -91.000 HIS 167 0.900 20.021 10.619 13.644 -99.200 -91.000 PHE 169 1.000 14.140 12.176 15.013 -99.200 -91.000 TYR 178 0.840 1.494 17.942 7.811 -99.200 -91.000 TRP 191 1.040 26.290 24.405 21.853 -99.200 -91.000 TRP6 191 1.020 25.192 23.928 23.891 -99.200 -91.000 HIS 202 0.900 5.472 26.246 5.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifoA1 GLN 1 HA 0.00 -0.06 0.18 -0.75 4.36 3.73 3ifoA1 GLN 1 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 3ifoA1 GLN 1 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.04 3ifoA1 GLN 1 HG2 0.01 -0.07 -0.14 -0.04 2.40 2.15 3ifoA1 GLN 1 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 3ifoA1 GLN 1 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 3ifoA1 GLN 1 HE22 0.01 -0.06 -0.00 -0.04 7.69 7.60 3ifoA1 ALA 2 H -0.21 0.07 0.11 -0.55 8.40 7.82 3ifoA1 ALA 2 HA 0.07 0.22 0.66 -0.75 4.34 4.53 3ifoA1 ALA 2 HB3 -0.78 -0.02 0.05 -0.04 1.41 0.62 3ifoA1 THR 3 H 0.13 0.48 0.39 -0.55 8.28 8.74 3ifoA1 THR 3 HA 0.09 0.14 0.71 -0.75 4.39 4.57 3ifoA1 THR 3 HB 0.07 -0.02 0.04 -0.04 4.32 4.37 3ifoA1 THR 3 HG23 0.04 0.10 -0.34 -0.04 1.22 0.98 3ifoA1 LEU 4 H 0.12 0.32 0.14 -0.55 8.37 8.41 3ifoA1 LEU 4 HA 0.13 0.27 0.88 -0.75 4.35 4.87 3ifoA1 LEU 4 HB2 0.08 -0.01 -0.13 -0.04 1.64 1.53 3ifoA1 LEU 4 HB3 0.02 -0.06 -0.11 -0.04 1.64 1.44 3ifoA1 LEU 4 HG 0.25 0.13 -0.30 -0.04 1.64 1.69 3ifoA1 LEU 4 HD13 0.11 -0.02 -0.42 -0.04 0.93 0.55 3ifoA1 LEU 4 HD23 -0.06 -0.01 -0.37 -0.04 0.89 0.41 3ifoA1 LYS 5 H 0.05 0.47 0.25 -0.55 8.42 8.64 3ifoA1 LYS 5 HA 0.08 -0.03 0.98 -0.75 4.32 4.59 3ifoA1 LYS 5 HB2 0.05 0.04 -0.05 -0.04 1.87 1.87 3ifoA1 LYS 5 HB3 0.04 0.06 0.14 -0.04 1.79 1.99 3ifoA1 LYS 5 HG2 0.05 0.04 -0.18 -0.04 1.46 1.33 3ifoA1 LYS 5 HG3 0.06 -0.02 0.12 -0.04 1.46 1.58 3ifoA1 LYS 5 HD2 0.04 -0.01 0.03 -0.04 1.69 1.70 3ifoA1 LYS 5 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 3ifoA1 LYS 5 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 3ifoA1 LYS 5 HE3 0.05 0.03 0.05 -0.04 2.99 3.08 3ifoA1 GLU 6 H 0.10 0.03 0.21 -0.55 8.60 8.39 3ifoA1 GLU 6 HA 0.17 0.34 0.92 -0.75 4.29 4.97 3ifoA1 GLU 6 HB2 0.15 0.01 -0.08 -0.04 2.09 2.12 3ifoA1 GLU 6 HB3 0.29 0.08 0.03 -0.04 1.99 2.35 3ifoA1 GLU 6 HG2 0.26 0.13 -0.05 -0.04 2.34 2.64 3ifoA1 GLU 6 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 3ifoA1 SER 7 H 0.18 0.57 0.46 -0.55 8.46 9.12 3ifoA1 SER 7 HA 0.07 0.11 0.59 -0.75 4.49 4.50 3ifoA1 SER 7 HB2 0.05 0.03 0.11 -0.04 3.95 4.10 3ifoA1 SER 7 HB3 0.06 0.08 0.01 -0.04 3.93 4.04 3ifoA1 GLY 8 H 0.03 0.32 0.22 -0.55 8.43 8.46 3ifoA1 GLY 8 HA2 -0.01 0.27 0.72 -0.51 4.01 4.48 3ifoA1 GLY 8 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.78 3ifoA1 PRO 9 HA -0.01 0.10 0.45 -0.51 4.44 4.47 3ifoA1 PRO 9 HB2 -0.01 0.05 -0.27 -0.04 2.28 2.01 3ifoA1 PRO 9 HB3 -0.02 0.05 0.08 -0.04 2.02 2.10 3ifoA1 PRO 9 HG2 -0.06 0.00 0.02 -0.04 2.03 1.94 3ifoA1 PRO 9 HG3 -0.05 0.04 0.14 -0.04 2.03 2.12 3ifoA1 PRO 9 HD2 -0.07 0.08 0.10 -0.04 3.68 3.75 3ifoA1 PRO 9 HD3 -0.07 0.28 0.26 -0.04 3.65 4.08 3ifoA1 GLY 10 H -0.00 0.07 -0.23 -0.55 8.43 7.72 3ifoA1 GLY 10 HA2 0.01 0.19 0.44 -0.51 4.01 4.14 3ifoA1 GLY 10 HA3 0.00 0.12 0.74 -0.51 4.01 4.37 3ifoA1 ILE 11 H 0.01 0.41 0.10 -0.55 8.25 8.22 3ifoA1 ILE 11 HA 0.06 0.17 1.06 -0.75 4.18 4.72 3ifoA1 ILE 11 HB 0.05 0.01 0.11 -0.04 1.89 2.02 3ifoA1 ILE 11 HG12 -0.03 -0.04 -0.04 -0.04 1.49 1.34 3ifoA1 ILE 11 HG13 -0.01 -0.08 -0.34 -0.04 1.21 0.74 3ifoA1 ILE 11 HG23 0.20 -0.01 -0.15 -0.04 0.93 0.93 3ifoA1 ILE 11 HD13 -0.07 0.02 -0.01 -0.04 0.88 0.78 3ifoA1 LEU 12 H 0.08 0.72 0.32 -0.55 8.37 8.94 3ifoA1 LEU 12 HA 0.04 0.14 0.36 -0.75 4.35 4.14 3ifoA1 LEU 12 HB2 0.00 -0.03 0.08 -0.04 1.64 1.66 3ifoA1 LEU 12 HB3 0.00 0.12 0.05 -0.04 1.64 1.77 3ifoA1 LEU 12 HG -0.00 -0.04 -0.29 -0.04 1.64 1.27 3ifoA1 LEU 12 HD13 0.01 0.01 -0.29 -0.04 0.93 0.62 3ifoA1 LEU 12 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.57 3ifoA1 GLN 13 H 0.02 0.11 0.13 -0.55 8.47 8.19 3ifoA1 GLN 13 HA 0.02 0.43 0.65 -0.75 4.36 4.71 3ifoA1 GLN 13 HB2 0.00 -0.08 0.13 -0.04 2.15 2.17 3ifoA1 GLN 13 HB3 -0.00 0.09 0.05 -0.04 2.02 2.12 3ifoA1 GLN 13 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 3ifoA1 GLN 13 HG3 0.01 -0.03 0.05 -0.04 2.39 2.37 3ifoA1 GLN 13 HE21 -0.01 0.02 0.02 -0.04 6.97 6.95 3ifoA1 GLN 13 HE22 -0.00 -0.05 0.02 -0.04 7.69 7.61 3ifoA1 SER 14 H -0.00 0.17 -0.05 -0.55 8.46 8.02 3ifoA1 SER 14 HA 0.00 0.03 0.22 -0.75 4.49 3.98 3ifoA1 SER 14 HB2 -0.02 0.00 0.00 -0.04 3.95 3.90 3ifoA1 SER 14 HB3 -0.01 0.08 0.06 -0.04 3.93 4.02 3ifoA1 SER 15 H -0.01 0.83 0.20 -0.55 8.46 8.93 3ifoA1 SER 15 HA -0.01 0.01 0.29 -0.75 4.49 4.03 3ifoA1 SER 15 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.95 3ifoA1 SER 15 HB3 -0.01 -0.07 -0.33 -0.04 3.93 3.48 3ifoA1 GLN 16 H -0.01 0.39 -0.40 -0.55 8.47 7.90 3ifoA1 GLN 16 HA -0.02 0.12 0.68 -0.75 4.36 4.38 3ifoA1 GLN 16 HB2 -0.02 0.05 -0.03 -0.04 2.15 2.11 3ifoA1 GLN 16 HB3 -0.02 -0.05 0.15 -0.04 2.02 2.05 3ifoA1 GLN 16 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.26 3ifoA1 GLN 16 HG3 -0.01 0.28 -0.11 -0.04 2.39 2.51 3ifoA1 GLN 16 HE21 -0.00 -0.00 0.04 -0.04 6.97 6.97 3ifoA1 GLN 16 HE22 -0.01 0.01 0.02 -0.04 7.69 7.66 3ifoA1 THR 17 H -0.03 0.16 0.16 -0.55 8.28 8.02 3ifoA1 THR 17 HA -0.05 0.27 1.06 -0.75 4.39 4.91 3ifoA1 THR 17 HB -0.05 -0.02 0.07 -0.04 4.32 4.28 3ifoA1 THR 17 HG23 -0.07 0.01 -0.33 -0.04 1.22 0.79 3ifoA1 LEU 18 H -0.09 0.73 0.26 -0.55 8.37 8.72 3ifoA1 LEU 18 HA -0.10 0.10 0.76 -0.75 4.35 4.35 3ifoA1 LEU 18 HB2 -0.13 -0.00 -0.03 -0.04 1.64 1.44 3ifoA1 LEU 18 HB3 -0.17 0.02 0.18 -0.04 1.64 1.63 3ifoA1 LEU 18 HG -0.32 -0.01 -0.38 -0.04 1.64 0.88 3ifoA1 LEU 18 HD13 -0.20 -0.00 -0.09 -0.04 0.93 0.60 3ifoA1 LEU 18 HD23 -0.61 -0.00 -0.11 -0.04 0.89 0.13 3ifoA1 SER 19 H -0.10 0.21 0.15 -0.55 8.46 8.18 3ifoA1 SER 19 HA -0.13 0.27 1.12 -0.75 4.49 4.99 3ifoA1 SER 19 HB2 -0.06 -0.02 0.10 -0.04 3.95 3.94 3ifoA1 SER 19 HB3 -0.06 0.02 -0.03 -0.04 3.93 3.82 3ifoA1 LEU 20 H -0.22 0.66 0.32 -0.55 8.37 8.58 3ifoA1 LEU 20 HA -0.08 0.27 1.05 -0.75 4.35 4.84 3ifoA1 LEU 20 HB2 -0.82 -0.04 0.12 -0.04 1.64 0.86 3ifoA1 LEU 20 HB3 -0.38 -0.01 -0.02 -0.04 1.64 1.19 3ifoA1 LEU 20 HG -0.43 -0.04 -0.28 -0.04 1.64 0.84 3ifoA1 LEU 20 HD13 -0.83 -0.01 -0.13 -0.04 0.93 -0.07 3ifoA1 LEU 20 HD23 -0.19 0.02 -0.06 -0.04 0.89 0.61 3ifoA1 THR 21 H 0.16 0.63 0.41 -0.55 8.28 8.93 3ifoA1 THR 21 HA 0.29 0.24 1.09 -0.75 4.39 5.25 3ifoA1 THR 21 HB 0.16 -0.02 0.07 -0.04 4.32 4.49 3ifoA1 THR 21 HG23 0.14 -0.01 -0.14 -0.04 1.22 1.17 3ifoA1 CYS 22 H 0.11 0.76 0.39 -0.55 8.50 9.21 3ifoA1 CYS 22 HA 0.10 0.25 0.93 -0.75 4.58 5.10 3ifoA1 CYS 22 HB2 -0.13 -0.03 -0.07 -0.04 2.97 2.70 3ifoA1 CYS 22 HB3 0.00 -0.10 0.16 -0.04 2.97 2.99 3ifoA1 SER 23 H 0.03 0.66 0.32 -0.55 8.46 8.92 3ifoA1 SER 23 HA -0.14 0.34 1.19 -0.75 4.49 5.13 3ifoA1 SER 23 HB2 -0.03 -0.05 0.17 -0.04 3.95 3.99 3ifoA1 SER 23 HB3 -0.11 0.11 0.11 -0.04 3.93 4.00 3ifoA1 PHE 24 H -0.60 0.60 0.30 -0.55 8.34 8.09 3ifoA1 PHE 24 HA -0.07 0.26 1.19 -0.75 4.62 5.24 3ifoA1 PHE 24 HB2 -0.23 0.08 0.11 -0.04 3.15 3.07 3ifoA1 PHE 24 HB3 -0.07 -0.14 -0.12 -0.04 3.06 2.69 3ifoA1 PHE 24 HD2 -0.63 -0.00 -0.31 -0.04 7.28 6.29 3ifoA1 PHE 24 HE2 -0.30 0.01 -0.21 -0.04 7.38 6.83 3ifoA1 PHE 24 HZ -0.14 -0.12 -0.03 -0.04 7.32 6.99 3ifoA1 SER 25 H 0.07 0.55 0.42 -0.55 8.46 8.96 3ifoA1 SER 25 HA -0.16 0.11 0.58 -0.75 4.49 4.26 3ifoA1 SER 25 HB2 -0.07 -0.08 0.19 -0.04 3.95 3.95 3ifoA1 SER 25 HB3 -0.10 0.11 -0.07 -0.04 3.93 3.83 3ifoA1 GLY 26 H -0.03 0.15 0.15 -0.55 8.43 8.16 3ifoA1 GLY 26 HA2 0.02 0.00 0.25 -0.51 4.01 3.77 3ifoA1 GLY 26 HA3 0.05 0.24 0.08 -0.51 4.01 3.87 3ifoA1 PHE 27 H -0.11 0.24 -0.28 -0.55 8.34 7.64 3ifoA1 PHE 27 HA -0.00 0.07 0.32 -0.75 4.62 4.25 3ifoA1 PHE 27 HB2 -0.05 -0.05 0.12 -0.04 3.15 3.12 3ifoA1 PHE 27 HB3 -0.08 0.19 -0.04 -0.04 3.06 3.10 3ifoA1 PHE 27 HD2 -0.14 0.06 -0.32 -0.04 7.28 6.84 3ifoA1 PHE 27 HE2 -0.37 0.02 -0.20 -0.04 7.38 6.79 3ifoA1 PHE 27 HZ -0.51 -0.02 -0.19 -0.04 7.32 6.56 3ifoA1 SER 28 H 0.20 0.23 0.16 -0.55 8.46 8.51 3ifoA1 SER 28 HA 0.11 0.28 1.00 -0.75 4.49 5.13 3ifoA1 SER 28 HB2 0.05 0.13 -0.04 -0.04 3.95 4.05 3ifoA1 SER 28 HB3 0.07 0.02 0.11 -0.04 3.93 4.09 3ifoA1 LEU 29 H 0.19 0.26 0.11 -0.55 8.37 8.38 3ifoA1 LEU 29 HA 0.13 0.17 0.54 -0.75 4.35 4.43 3ifoA1 LEU 29 HB2 0.21 -0.01 0.05 -0.04 1.64 1.85 3ifoA1 LEU 29 HB3 0.13 0.05 0.04 -0.04 1.64 1.83 3ifoA1 LEU 29 HG -0.39 0.01 -0.20 -0.04 1.64 1.01 3ifoA1 LEU 29 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 3ifoA1 LEU 29 HD23 0.04 0.00 -0.26 -0.04 0.89 0.63 3ifoA1 SER 30 H 0.12 -0.03 -0.39 -0.55 8.46 7.61 3ifoA1 SER 30 HA 0.22 0.29 0.84 -0.75 4.49 5.08 3ifoA1 SER 30 HB2 0.11 0.03 0.06 -0.04 3.95 4.11 3ifoA1 SER 30 HB3 0.11 -0.01 0.02 -0.04 3.93 4.00 3ifoA1 THR 31 H 0.09 0.12 -0.25 -0.55 8.28 7.69 3ifoA1 THR 31 HA -0.05 0.01 0.37 -0.75 4.39 3.97 3ifoA1 THR 31 HB 0.01 0.15 0.20 -0.04 4.32 4.64 3ifoA1 THR 31 HG23 -0.10 0.05 -0.10 -0.04 1.22 1.03 3ifoA1 SER 32 H -0.27 0.10 0.21 -0.55 8.46 7.95 3ifoA1 SER 32 HA -2.01 0.01 0.41 -0.75 4.49 2.15 3ifoA1 SER 32 HB2 -0.29 0.02 0.19 -0.04 3.95 3.83 3ifoA1 SER 32 HB3 -0.34 -0.02 0.13 -0.04 3.93 3.66 3ifoA1 GLY 33 H -3.60 0.08 0.18 -0.55 8.43 4.54 3ifoA1 GLY 33 HA2 -0.50 0.07 0.33 -0.51 4.01 3.39 3ifoA1 GLY 33 HA3 -0.39 0.13 0.52 -0.51 4.01 3.75 3ifoA1 MET 34 H -0.26 0.55 -0.38 -0.55 8.47 7.83 3ifoA1 MET 34 HA -0.00 0.01 0.43 -0.75 4.52 4.20 3ifoA1 MET 34 HB2 0.00 0.24 0.13 -0.04 2.15 2.49 3ifoA1 MET 34 HB3 0.14 -0.10 -0.03 -0.04 2.03 2.01 3ifoA1 MET 34 HG2 0.20 0.11 -0.04 -0.04 2.63 2.85 3ifoA1 MET 34 HG3 -0.02 -0.05 -0.04 -0.04 2.56 2.41 3ifoA1 MET 34 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 3ifoA1 GLY 35 H -0.01 0.24 0.14 -0.55 8.43 8.25 3ifoA1 GLY 35 HA2 -0.03 0.11 0.55 -0.51 4.01 4.12 3ifoA1 GLY 35 HA3 0.04 0.09 0.37 -0.51 4.01 4.00 3ifoA1 VAL 36 H -0.52 0.56 0.31 -0.55 8.24 8.05 3ifoA1 VAL 36 HA -0.24 0.21 1.12 -0.75 4.13 4.46 3ifoA1 VAL 36 HB -0.24 -0.03 0.04 -0.04 2.12 1.84 3ifoA1 VAL 36 HG13 -0.42 -0.00 -0.25 -0.04 0.97 0.25 3ifoA1 VAL 36 HG23 -0.23 -0.02 -0.28 -0.04 0.95 0.38 3ifoA1 SER 37 H -0.19 0.51 0.29 -0.55 8.46 8.53 3ifoA1 SER 37 HA 0.04 0.24 1.19 -0.75 4.49 5.20 3ifoA1 SER 37 HB2 0.05 -0.02 0.01 -0.04 3.95 3.94 3ifoA1 SER 37 HB3 0.31 0.02 -0.01 -0.04 3.93 4.21 3ifoA1 TRP 38 H 0.07 0.54 0.38 -0.55 7.97 8.40 3ifoA1 TRP 38 HA -0.02 0.27 1.09 -0.75 4.62 5.20 3ifoA1 TRP 38 HB2 -0.13 -0.08 0.14 -0.04 3.23 3.12 3ifoA1 TRP 38 HB3 0.01 0.06 -0.03 -0.04 3.23 3.22 3ifoA1 TRP 38 HD1 -0.09 0.00 -0.22 -0.04 7.22 6.87 3ifoA1 TRP 38 HE1 -0.04 0.02 -0.39 -0.04 10.20 9.76 3ifoA1 TRP 38 HE3 0.13 0.12 -0.22 -0.04 7.59 7.57 3ifoA1 TRP 38 HZ2 -0.02 0.11 -0.38 -0.04 7.44 7.11 3ifoA1 TRP 38 HZ3 0.09 0.00 -0.32 -0.04 7.13 6.86 3ifoA1 TRP 38 HH2 0.03 0.08 -0.41 -0.04 7.19 6.84 3ifoA1 ILE 39 H 0.25 0.70 0.36 -0.55 8.25 9.01 3ifoA1 ILE 39 HA 0.15 0.20 1.01 -0.75 4.18 4.79 3ifoA1 ILE 39 HB 0.27 -0.06 -0.03 -0.04 1.89 2.03 3ifoA1 ILE 39 HG12 -0.16 -0.05 -0.36 -0.04 1.49 0.88 3ifoA1 ILE 39 HG13 -0.47 0.02 -0.18 -0.04 1.21 0.55 3ifoA1 ILE 39 HG23 0.33 0.02 -0.14 -0.04 0.93 1.09 3ifoA1 ILE 39 HD13 0.22 0.02 -0.20 -0.04 0.88 0.88 3ifoA1 ARG 40 H 0.12 0.63 0.39 -0.55 8.46 9.04 3ifoA1 ARG 40 HA 0.02 0.26 0.95 -0.75 4.34 4.82 3ifoA1 ARG 40 HB2 -0.62 0.00 -0.06 -0.04 1.90 1.19 3ifoA1 ARG 40 HB3 -0.59 -0.04 -0.11 -0.04 1.80 1.01 3ifoA1 ARG 40 HG2 -0.04 -0.01 -0.05 -0.04 1.67 1.53 3ifoA1 ARG 40 HG3 -0.08 0.01 -0.19 -0.04 1.67 1.37 3ifoA1 ARG 40 HD2 -0.28 0.06 -0.19 -0.04 3.22 2.76 3ifoA1 ARG 40 HD3 -0.14 -0.03 -0.15 -0.04 3.22 2.85 3ifoA1 GLN 41 H -0.06 0.49 0.18 -0.55 8.47 8.54 3ifoA1 GLN 41 HA 0.09 0.49 0.97 -0.75 4.36 5.16 3ifoA1 GLN 41 HB2 0.28 -0.04 -0.09 -0.04 2.15 2.26 3ifoA1 GLN 41 HB3 0.18 -0.13 0.19 -0.04 2.02 2.21 3ifoA1 GLN 41 HG2 0.09 -0.21 -0.14 -0.04 2.40 2.10 3ifoA1 GLN 41 HG3 0.09 0.37 -0.25 -0.04 2.39 2.56 3ifoA1 GLN 41 HE21 0.03 -0.03 -0.14 -0.04 6.97 6.80 3ifoA1 GLN 41 HE22 0.06 -0.02 -0.25 -0.04 7.69 7.44 3ifoA1 PRO 42 HA -0.00 0.20 0.53 -0.51 4.44 4.66 3ifoA1 PRO 42 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 3ifoA1 PRO 42 HB3 0.02 0.11 0.10 -0.04 2.02 2.21 3ifoA1 PRO 42 HG2 0.03 0.00 0.00 -0.04 2.03 2.02 3ifoA1 PRO 42 HG3 0.00 -0.00 -0.03 -0.04 2.03 1.96 3ifoA1 PRO 42 HD2 0.05 0.47 0.13 -0.04 3.68 4.28 3ifoA1 PRO 42 HD3 0.03 0.13 -0.15 -0.04 3.65 3.61 3ifoA1 SER 43 H 0.04 0.48 0.21 -0.55 8.46 8.65 3ifoA1 SER 43 HA 0.06 -0.04 0.32 -0.75 4.49 4.08 3ifoA1 SER 43 HB2 0.05 0.03 -0.01 -0.04 3.95 3.98 3ifoA1 SER 43 HB3 0.07 -0.02 0.17 -0.04 3.93 4.11 3ifoA1 GLY 44 H 0.05 0.13 -0.33 -0.55 8.43 7.73 3ifoA1 GLY 44 HA2 0.06 -0.03 0.23 -0.51 4.01 3.75 3ifoA1 GLY 44 HA3 0.05 -0.04 0.27 -0.51 4.01 3.79 3ifoA1 LYS 45 H 0.05 0.72 -0.26 -0.55 8.42 8.38 3ifoA1 LYS 45 HA 0.04 -0.01 0.72 -0.75 4.32 4.31 3ifoA1 LYS 45 HB2 0.04 0.15 -0.12 -0.04 1.87 1.90 3ifoA1 LYS 45 HB3 0.04 -0.08 -0.06 -0.04 1.79 1.64 3ifoA1 LYS 45 HG2 0.03 -0.07 0.00 -0.04 1.46 1.38 3ifoA1 LYS 45 HG3 0.03 -0.10 0.10 -0.04 1.46 1.45 3ifoA1 LYS 45 HD2 0.04 0.62 0.30 -0.04 1.69 2.60 3ifoA1 LYS 45 HD3 0.04 0.01 -0.06 -0.04 1.68 1.63 3ifoA1 LYS 45 HE2 0.03 -0.07 0.03 -0.04 2.99 2.95 3ifoA1 LYS 45 HE3 0.03 -0.07 0.08 -0.04 2.99 2.98 3ifoA1 GLY 46 H 0.04 0.06 0.07 -0.55 8.43 8.05 3ifoA1 GLY 46 HA2 0.04 -0.04 0.39 -0.51 4.01 3.89 3ifoA1 GLY 46 HA3 0.05 0.09 0.34 -0.51 4.01 3.98 3ifoA1 LEU 47 H 0.07 0.14 0.20 -0.55 8.37 8.24 3ifoA1 LEU 47 HA 0.13 0.42 1.11 -0.75 4.35 5.26 3ifoA1 LEU 47 HB2 0.12 -0.06 0.07 -0.04 1.64 1.73 3ifoA1 LEU 47 HB3 0.21 -0.02 -0.04 -0.04 1.64 1.75 3ifoA1 LEU 47 HG 0.07 -0.08 -0.36 -0.04 1.64 1.23 3ifoA1 LEU 47 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 3ifoA1 LEU 47 HD23 0.19 0.03 -0.16 -0.04 0.89 0.91 3ifoA1 GLU 48 H 0.14 0.64 0.37 -0.55 8.60 9.20 3ifoA1 GLU 48 HA 0.15 0.12 0.96 -0.75 4.29 4.77 3ifoA1 GLU 48 HB2 0.08 0.05 -0.11 -0.04 2.09 2.06 3ifoA1 GLU 48 HB3 0.06 -0.02 0.08 -0.04 1.99 2.07 3ifoA1 GLU 48 HG2 0.09 0.05 -0.31 -0.04 2.34 2.13 3ifoA1 GLU 48 HG3 0.12 -0.02 0.04 -0.04 2.34 2.43 3ifoA1 TRP 49 H 0.33 0.15 0.15 -0.55 7.97 8.06 3ifoA1 TRP 49 HA 0.08 0.13 0.76 -0.75 4.62 4.84 3ifoA1 TRP 49 HB2 0.04 0.01 0.03 -0.04 3.23 3.27 3ifoA1 TRP 49 HB3 0.05 -0.01 0.11 -0.04 3.23 3.33 3ifoA1 TRP 49 HD1 -0.01 -0.00 -0.08 -0.04 7.22 7.09 3ifoA1 TRP 49 HE1 0.03 0.02 -0.18 -0.04 10.20 10.02 3ifoA1 TRP 49 HE3 0.05 -0.02 -0.16 -0.04 7.59 7.42 3ifoA1 TRP 49 HZ2 0.02 -0.00 -0.30 -0.04 7.44 7.11 3ifoA1 TRP 49 HZ3 0.06 0.03 -0.35 -0.04 7.13 6.83 3ifoA1 TRP 49 HH2 0.03 -0.02 -0.55 -0.04 7.19 6.61 3ifoA1 LEU 50 H -0.52 0.67 0.43 -0.55 8.37 8.40 3ifoA1 LEU 50 HA -0.30 0.15 0.93 -0.75 4.35 4.38 3ifoA1 LEU 50 HB2 -0.10 0.00 0.07 -0.04 1.64 1.57 3ifoA1 LEU 50 HB3 -0.11 -0.02 -0.05 -0.04 1.64 1.41 3ifoA1 LEU 50 HG 0.01 0.04 -0.22 -0.04 1.64 1.43 3ifoA1 LEU 50 HD13 0.17 -0.01 -0.25 -0.04 0.93 0.80 3ifoA1 LEU 50 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 3ifoA1 ALA 51 H -0.88 0.30 0.38 -0.55 8.40 7.64 3ifoA1 ALA 51 HA -0.77 0.23 0.87 -0.75 4.34 3.92 3ifoA1 ALA 51 HB3 -0.20 0.02 -0.09 -0.04 1.41 1.10 3ifoA1 HIS 52 H -0.05 0.69 0.43 -0.55 8.41 8.93 3ifoA1 HIS 52 HA 0.01 0.24 0.94 -0.75 4.63 5.07 3ifoA1 HIS 52 HB2 0.49 -0.02 -0.16 -0.04 3.26 3.54 3ifoA1 HIS 52 HB3 0.14 -0.05 -0.00 -0.04 3.20 3.24 3ifoA1 HIS 52 HD2 -1.58 -0.09 -0.43 -0.04 6.97 4.83 3ifoA1 HIS 52 HE1 -0.14 0.26 -0.20 -0.04 7.75 7.63 3ifoA1 ILE 53 H -0.59 0.61 0.31 -0.55 8.25 8.04 3ifoA1 ILE 53 HA -0.12 0.27 0.95 -0.75 4.18 4.53 3ifoA1 ILE 53 HB -0.06 -0.02 -0.08 -0.04 1.89 1.69 3ifoA1 ILE 53 HG12 -0.02 0.08 -0.15 -0.04 1.49 1.37 3ifoA1 ILE 53 HG13 -0.01 0.20 -0.01 -0.04 1.21 1.35 3ifoA1 ILE 53 HG23 -0.09 0.00 -0.03 -0.04 0.93 0.77 3ifoA1 ILE 53 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 3ifoA1 TYR 54 H 0.10 0.65 0.18 -0.55 8.29 8.67 3ifoA1 TYR 54 HA 0.13 0.23 0.85 -0.75 4.56 5.01 3ifoA1 TYR 54 HB2 -0.25 -0.09 0.03 -0.04 3.06 2.72 3ifoA1 TYR 54 HB3 -0.31 -0.06 0.08 -0.04 2.98 2.65 3ifoA1 TYR 54 HD2 0.22 0.08 -0.20 -0.04 7.15 7.21 3ifoA1 TYR 54 HE2 0.09 0.01 -0.18 -0.04 6.85 6.73 3ifoA1 TRP 55 H 0.75 0.52 0.22 -0.55 7.97 8.91 3ifoA1 TRP 55 HA 0.06 0.17 0.39 -0.75 4.62 4.48 3ifoA1 TRP 55 HB2 0.06 0.05 -0.32 -0.04 3.23 2.98 3ifoA1 TRP 55 HB3 0.07 0.16 0.04 -0.04 3.23 3.45 3ifoA1 TRP 55 HD1 0.04 0.12 -0.27 -0.04 7.22 7.07 3ifoA1 TRP 55 HE1 0.02 0.02 -0.03 -0.04 10.20 10.18 3ifoA1 TRP 55 HE3 0.20 0.41 0.01 -0.04 7.59 8.16 3ifoA1 TRP 55 HZ2 -0.01 0.05 0.03 -0.04 7.44 7.47 3ifoA1 TRP 55 HZ3 0.12 0.10 0.01 -0.04 7.13 7.32 3ifoA1 TRP 55 HH2 -0.04 0.07 0.03 -0.04 7.19 7.21 3ifoA1 ASP 56 H -1.06 0.01 -0.35 -0.55 8.40 6.46 3ifoA1 ASP 56 HA -0.27 0.24 0.75 -0.75 4.63 4.60 3ifoA1 ASP 56 HB2 -0.35 0.04 0.18 -0.04 2.71 2.54 3ifoA1 ASP 56 HB3 -0.93 0.01 0.03 -0.04 2.70 1.76 3ifoA1 ASP 57 H -0.10 0.55 -0.43 -0.55 8.40 7.88 3ifoA1 ASP 57 HA -0.00 0.07 0.29 -0.75 4.63 4.22 3ifoA1 ASP 57 HB2 -0.02 -0.03 -0.29 -0.04 2.71 2.33 3ifoA1 ASP 57 HB3 -0.03 0.12 0.10 -0.04 2.70 2.85 3ifoA1 ASP 58 H -0.15 -0.06 -0.63 -0.55 8.40 7.02 3ifoA1 ASP 58 HA 0.00 0.10 0.59 -0.75 4.63 4.57 3ifoA1 ASP 58 HB2 -0.18 0.05 0.04 -0.04 2.71 2.58 3ifoA1 ASP 58 HB3 -0.13 -0.12 -0.00 -0.04 2.70 2.41 3ifoA1 LYS 59 H 0.08 0.22 0.23 -0.55 8.42 8.40 3ifoA1 LYS 59 HA 0.02 0.25 1.10 -0.75 4.32 4.94 3ifoA1 LYS 59 HB2 0.06 -0.04 0.09 -0.04 1.87 1.94 3ifoA1 LYS 59 HB3 -0.25 -0.01 0.04 -0.04 1.79 1.53 3ifoA1 LYS 59 HG2 -0.01 -0.02 -0.15 -0.04 1.46 1.24 3ifoA1 LYS 59 HG3 0.04 0.21 -0.24 -0.04 1.46 1.43 3ifoA1 LYS 59 HD2 0.13 -0.09 0.05 -0.04 1.69 1.73 3ifoA1 LYS 59 HD3 0.07 0.14 -0.01 -0.04 1.68 1.83 3ifoA1 LYS 59 HE2 0.09 -0.07 0.06 -0.04 2.99 3.04 3ifoA1 LYS 59 HE3 0.10 -0.01 0.09 -0.04 2.99 3.13 3ifoA1 ARG 60 H -0.09 0.64 0.37 -0.55 8.46 8.82 3ifoA1 ARG 60 HA 0.11 0.16 0.91 -0.75 4.34 4.77 3ifoA1 ARG 60 HB2 0.27 -0.01 -0.21 -0.04 1.90 1.91 3ifoA1 ARG 60 HB3 0.36 -0.05 -0.02 -0.04 1.80 2.05 3ifoA1 ARG 60 HG2 0.23 -0.02 -0.09 -0.04 1.67 1.74 3ifoA1 ARG 60 HG3 0.37 0.07 -0.07 -0.04 1.67 2.00 3ifoA1 ARG 60 HD2 0.18 0.06 0.15 -0.04 3.22 3.57 3ifoA1 ARG 60 HD3 0.16 -0.02 -0.01 -0.04 3.22 3.30 3ifoA1 TYR 61 H 0.29 0.22 0.18 -0.55 8.29 8.43 3ifoA1 TYR 61 HA -0.18 0.19 1.02 -0.75 4.56 4.84 3ifoA1 TYR 61 HB2 0.04 -0.04 -0.00 -0.04 3.06 3.02 3ifoA1 TYR 61 HB3 -0.04 0.10 -0.03 -0.04 2.98 2.98 3ifoA1 TYR 61 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.03 3ifoA1 TYR 61 HE2 -0.01 -0.05 -0.18 -0.04 6.85 6.56 3ifoA1 ASN 62 H -0.27 0.83 0.27 -0.55 8.53 8.82 3ifoA1 ASN 62 HA 0.39 0.08 0.62 -0.75 4.76 5.10 3ifoA1 ASN 62 HB2 -0.11 0.20 0.23 -0.04 2.88 3.15 3ifoA1 ASN 62 HB3 -0.03 -0.05 0.25 -0.04 2.79 2.93 3ifoA1 ASN 62 HD21 0.15 -0.08 0.05 -0.04 7.03 7.11 3ifoA1 ASN 62 HD22 0.19 0.56 0.20 -0.04 7.74 8.64 3ifoA1 PRO 63 HA 0.10 0.07 0.35 -0.51 4.44 4.45 3ifoA1 PRO 63 HB2 0.09 -0.00 0.10 -0.04 2.28 2.42 3ifoA1 PRO 63 HB3 0.08 0.04 0.11 -0.04 2.02 2.21 3ifoA1 PRO 63 HG2 0.12 0.03 0.12 -0.04 2.03 2.26 3ifoA1 PRO 63 HG3 0.15 0.08 0.15 -0.04 2.03 2.37 3ifoA1 PRO 63 HD2 0.21 0.05 0.25 -0.04 3.68 4.15 3ifoA1 PRO 63 HD3 0.32 0.28 0.39 -0.04 3.65 4.59 3ifoA1 SER 64 H 0.09 0.13 -0.13 -0.55 8.46 8.00 3ifoA1 SER 64 HA 0.04 0.09 0.36 -0.75 4.49 4.22 3ifoA1 SER 64 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 3ifoA1 SER 64 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 3ifoA1 LEU 65 H 0.04 0.33 -0.42 -0.55 8.37 7.77 3ifoA1 LEU 65 HA -0.00 0.21 0.84 -0.75 4.35 4.64 3ifoA1 LEU 65 HB2 0.00 0.08 0.01 -0.04 1.64 1.69 3ifoA1 LEU 65 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 3ifoA1 LEU 65 HG 0.03 -0.13 -0.22 -0.04 1.64 1.28 3ifoA1 LEU 65 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 3ifoA1 LEU 65 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 3ifoA1 LYS 66 H 0.00 0.39 -0.17 -0.55 8.42 8.08 3ifoA1 LYS 66 HA -0.14 0.02 0.17 -0.75 4.32 3.61 3ifoA1 LYS 66 HB2 0.04 0.04 -0.01 -0.04 1.87 1.89 3ifoA1 LYS 66 HB3 -0.03 0.03 0.11 -0.04 1.79 1.86 3ifoA1 LYS 66 HG2 -0.25 0.04 -0.13 -0.04 1.46 1.07 3ifoA1 LYS 66 HG3 -0.32 -0.05 0.01 -0.04 1.46 1.07 3ifoA1 LYS 66 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 3ifoA1 LYS 66 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 3ifoA1 LYS 66 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.90 3ifoA1 LYS 66 HE3 0.18 -0.03 0.00 -0.04 2.99 3.10 3ifoA1 SER 67 H -0.06 0.13 -0.23 -0.55 8.46 7.76 3ifoA1 SER 67 HA -0.10 0.07 0.32 -0.75 4.49 4.02 3ifoA1 SER 67 HB2 -0.05 -0.00 0.09 -0.04 3.95 3.94 3ifoA1 SER 67 HB3 -0.04 -0.03 0.07 -0.04 3.93 3.90 3ifoA1 ARG 68 H -0.08 0.48 -0.38 -0.55 8.46 7.94 3ifoA1 ARG 68 HA -0.07 0.13 0.88 -0.75 4.34 4.53 3ifoA1 ARG 68 HB2 -0.04 0.06 0.06 -0.04 1.90 1.94 3ifoA1 ARG 68 HB3 -0.04 -0.03 0.15 -0.04 1.80 1.84 3ifoA1 ARG 68 HG2 -0.04 -0.01 -0.15 -0.04 1.67 1.44 3ifoA1 ARG 68 HG3 -0.03 -0.07 -0.10 -0.04 1.67 1.42 3ifoA1 ARG 68 HD2 -0.02 0.32 -0.02 -0.04 3.22 3.46 3ifoA1 ARG 68 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 3ifoA1 LEU 69 H -0.17 0.44 -0.07 -0.55 8.37 8.03 3ifoA1 LEU 69 HA -0.08 0.33 0.92 -0.75 4.35 4.77 3ifoA1 LEU 69 HB2 -0.14 -0.01 0.06 -0.04 1.64 1.51 3ifoA1 LEU 69 HB3 0.11 -0.09 -0.09 -0.04 1.64 1.53 3ifoA1 LEU 69 HG -0.04 0.19 -0.12 -0.04 1.64 1.62 3ifoA1 LEU 69 HD13 0.00 -0.05 -0.09 -0.04 0.93 0.76 3ifoA1 LEU 69 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.66 3ifoA1 THR 70 H -0.03 0.49 0.30 -0.55 8.28 8.49 3ifoA1 THR 70 HA 0.08 0.15 0.75 -0.75 4.39 4.62 3ifoA1 THR 70 HB -0.02 -0.10 0.12 -0.04 4.32 4.28 3ifoA1 THR 70 HG23 0.04 -0.00 -0.13 -0.04 1.22 1.08 3ifoA1 ILE 71 H 0.36 0.19 0.12 -0.55 8.25 8.37 3ifoA1 ILE 71 HA 0.08 0.32 1.10 -0.75 4.18 4.93 3ifoA1 ILE 71 HB 0.03 -0.07 -0.06 -0.04 1.89 1.76 3ifoA1 ILE 71 HG12 0.11 0.00 -0.07 -0.04 1.49 1.50 3ifoA1 ILE 71 HG13 0.21 0.18 0.10 -0.04 1.21 1.66 3ifoA1 ILE 71 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.67 3ifoA1 ILE 71 HD13 0.14 -0.03 -0.29 -0.04 0.88 0.66 3ifoA1 SER 72 H 0.19 0.58 0.38 -0.55 8.46 9.06 3ifoA1 SER 72 HA 0.12 0.13 0.57 -0.75 4.49 4.55 3ifoA1 SER 72 HB2 0.15 -0.02 0.13 -0.04 3.95 4.17 3ifoA1 SER 72 HB3 0.12 0.11 -0.21 -0.04 3.93 3.91 3ifoA1 LYS 73 H 0.16 0.28 0.24 -0.55 8.42 8.55 3ifoA1 LYS 73 HA 0.04 0.16 0.99 -0.75 4.32 4.77 3ifoA1 LYS 73 HB2 0.09 0.06 0.05 -0.04 1.87 2.02 3ifoA1 LYS 73 HB3 0.06 0.02 -0.17 -0.04 1.79 1.66 3ifoA1 LYS 73 HG2 0.08 -0.01 0.03 -0.04 1.46 1.51 3ifoA1 LYS 73 HG3 0.10 -0.10 -0.20 -0.04 1.46 1.21 3ifoA1 LYS 73 HD2 0.10 -0.06 -0.10 -0.04 1.69 1.59 3ifoA1 LYS 73 HD3 0.05 0.04 -0.13 -0.04 1.68 1.60 3ifoA1 LYS 73 HE2 0.07 0.19 -0.01 -0.04 2.99 3.20 3ifoA1 LYS 73 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 3ifoA1 ASP 74 H 0.04 0.78 0.20 -0.55 8.40 8.87 3ifoA1 ASP 74 HA 0.13 0.16 0.74 -0.75 4.63 4.90 3ifoA1 ASP 74 HB2 0.34 0.10 -0.00 -0.04 2.71 3.11 3ifoA1 ASP 74 HB3 0.16 -0.01 0.18 -0.04 2.70 2.99 3ifoA1 THR 75 H 0.08 0.25 0.03 -0.55 8.28 8.09 3ifoA1 THR 75 HA 0.13 0.08 0.27 -0.75 4.39 4.12 3ifoA1 THR 75 HB 0.11 -0.05 -0.04 -0.04 4.32 4.30 3ifoA1 THR 75 HG23 0.12 0.04 -0.06 -0.04 1.22 1.28 3ifoA1 SER 76 H 0.04 0.08 -0.09 -0.55 8.46 7.94 3ifoA1 SER 76 HA -0.00 0.10 0.43 -0.75 4.49 4.27 3ifoA1 SER 76 HB2 0.00 0.06 0.05 -0.04 3.95 4.02 3ifoA1 SER 76 HB3 0.02 -0.01 0.10 -0.04 3.93 3.99 3ifoA1 ARG 77 H -0.01 0.03 -0.29 -0.55 8.46 7.65 3ifoA1 ARG 77 HA -0.07 0.16 0.58 -0.75 4.34 4.26 3ifoA1 ARG 77 HB2 0.03 -0.04 0.05 -0.04 1.90 1.89 3ifoA1 ARG 77 HB3 -0.02 0.05 0.04 -0.04 1.80 1.82 3ifoA1 ARG 77 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.64 3ifoA1 ARG 77 HG3 0.02 -0.08 -0.04 -0.04 1.67 1.53 3ifoA1 ARG 77 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 3ifoA1 ARG 77 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 3ifoA1 LYS 78 H -0.15 0.14 -0.42 -0.55 8.42 7.44 3ifoA1 LYS 78 HA -0.75 -0.07 0.35 -0.75 4.32 3.10 3ifoA1 LYS 78 HB2 -0.58 0.20 0.37 -0.04 1.87 1.81 3ifoA1 LYS 78 HB3 -1.49 0.03 0.26 -0.04 1.79 0.55 3ifoA1 LYS 78 HG2 -0.25 0.03 -0.47 -0.04 1.46 0.72 3ifoA1 LYS 78 HG3 -0.29 -0.01 -0.07 -0.04 1.46 1.04 3ifoA1 LYS 78 HD2 -0.35 -0.09 0.11 -0.04 1.69 1.31 3ifoA1 LYS 78 HD3 -0.13 -0.01 0.06 -0.04 1.68 1.56 3ifoA1 LYS 78 HE2 -0.20 0.00 0.07 -0.04 2.99 2.82 3ifoA1 LYS 78 HE3 -0.29 0.02 0.08 -0.04 2.99 2.76 3ifoA1 GLN 79 H -0.14 0.36 0.10 -0.55 8.47 8.24 3ifoA1 GLN 79 HA -0.20 0.43 1.09 -0.75 4.36 4.92 3ifoA1 GLN 79 HB2 -0.20 -0.16 -0.02 -0.04 2.15 1.73 3ifoA1 GLN 79 HB3 -0.55 0.03 0.02 -0.04 2.02 1.48 3ifoA1 GLN 79 HG2 -0.15 0.13 -0.07 -0.04 2.40 2.27 3ifoA1 GLN 79 HG3 -0.12 0.04 -0.54 -0.04 2.39 1.73 3ifoA1 GLN 79 HE21 0.10 -0.04 -0.07 -0.04 6.97 6.92 3ifoA1 GLN 79 HE22 0.00 0.04 -0.08 -0.04 7.69 7.61 3ifoA1 VAL 80 H -0.20 0.60 0.38 -0.55 8.24 8.48 3ifoA1 VAL 80 HA -0.19 0.16 1.01 -0.75 4.13 4.36 3ifoA1 VAL 80 HB 0.01 -0.07 0.04 -0.04 2.12 2.05 3ifoA1 VAL 80 HG13 0.25 0.03 -0.11 -0.04 0.97 1.10 3ifoA1 VAL 80 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.71 3ifoA1 PHE 81 H 0.14 0.76 0.36 -0.55 8.34 9.05 3ifoA1 PHE 81 HA 0.16 0.30 1.10 -0.75 4.62 5.43 3ifoA1 PHE 81 HB2 0.04 -0.06 -0.06 -0.04 3.15 3.02 3ifoA1 PHE 81 HB3 0.00 0.09 0.01 -0.04 3.06 3.12 3ifoA1 PHE 81 HD2 0.06 0.04 -0.23 -0.04 7.28 7.11 3ifoA1 PHE 81 HE2 0.04 -0.00 -0.24 -0.04 7.38 7.14 3ifoA1 PHE 81 HZ 0.02 -0.00 -0.14 -0.04 7.32 7.16 3ifoA1 LEU 82 H -0.17 0.53 0.27 -0.55 8.37 8.46 3ifoA1 LEU 82 HA -0.17 0.28 0.92 -0.75 4.35 4.63 3ifoA1 LEU 82 HB2 -1.54 -0.04 -0.15 -0.04 1.64 -0.13 3ifoA1 LEU 82 HB3 -1.28 -0.06 0.04 -0.04 1.64 0.29 3ifoA1 LEU 82 HG -0.38 0.10 -0.34 -0.04 1.64 0.98 3ifoA1 LEU 82 HD13 -0.16 0.02 -0.16 -0.04 0.93 0.59 3ifoA1 LEU 82 HD23 -0.54 -0.02 -0.16 -0.04 0.89 0.13 3ifoA1 LYS 83 H -0.09 0.69 0.33 -0.55 8.42 8.79 3ifoA1 LYS 83 HA -0.15 0.37 1.21 -0.75 4.32 4.99 3ifoA1 LYS 83 HB2 -0.06 -0.01 0.13 -0.04 1.87 1.89 3ifoA1 LYS 83 HB3 -0.08 -0.00 -0.04 -0.04 1.79 1.62 3ifoA1 LYS 83 HG2 -0.09 0.02 -0.04 -0.04 1.46 1.32 3ifoA1 LYS 83 HG3 -0.06 -0.05 -0.18 -0.04 1.46 1.13 3ifoA1 LYS 83 HD2 -0.06 0.00 -0.08 -0.04 1.69 1.51 3ifoA1 LYS 83 HD3 -0.07 -0.00 -0.09 -0.04 1.68 1.48 3ifoA1 LYS 83 HE2 -0.09 -0.00 -0.09 -0.04 2.99 2.77 3ifoA1 LYS 83 HE3 -0.10 -0.02 -0.11 -0.04 2.99 2.72 3ifoA1 ILE 84 H -0.14 0.58 0.26 -0.55 8.25 8.40 3ifoA1 ILE 84 HA -0.09 0.50 1.02 -0.75 4.18 4.86 3ifoA1 ILE 84 HB -0.12 -0.12 0.13 -0.04 1.89 1.74 3ifoA1 ILE 84 HG12 -0.13 0.10 -0.32 -0.04 1.49 1.11 3ifoA1 ILE 84 HG13 -0.23 -0.01 -0.35 -0.04 1.21 0.57 3ifoA1 ILE 84 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.76 3ifoA1 ILE 84 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.63 3ifoA1 THR 85 H -0.06 0.51 0.22 -0.55 8.28 8.40 3ifoA1 THR 85 HA -0.05 -0.01 0.60 -0.75 4.39 4.17 3ifoA1 THR 85 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 3ifoA1 THR 85 HG23 -0.05 -0.00 -0.06 -0.04 1.22 1.07 3ifoA1 SER 86 H -0.03 0.16 -0.04 -0.55 8.46 8.00 3ifoA1 SER 86 HA -0.02 0.10 0.27 -0.75 4.49 4.09 3ifoA1 SER 86 HB2 -0.02 -0.03 -0.10 -0.04 3.95 3.76 3ifoA1 SER 86 HB3 -0.02 0.14 -0.37 -0.04 3.93 3.64 3ifoA1 VAL 87 H -0.02 0.55 -0.05 -0.55 8.24 8.17 3ifoA1 VAL 87 HA -0.00 0.13 0.24 -0.75 4.13 3.75 3ifoA1 VAL 87 HB 0.01 -0.05 -0.04 -0.04 2.12 1.99 3ifoA1 VAL 87 HG13 -0.04 0.04 -0.12 -0.04 0.97 0.80 3ifoA1 VAL 87 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67 3ifoA1 ASP 88 H 0.02 0.27 0.22 -0.55 8.40 8.36 3ifoA1 ASP 88 HA 0.01 0.13 0.70 -0.75 4.63 4.71 3ifoA1 ASP 88 HB2 0.00 0.13 -0.04 -0.04 2.71 2.76 3ifoA1 ASP 88 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 3ifoA1 PRO 89 HA 0.04 0.18 0.42 -0.51 4.44 4.57 3ifoA1 PRO 89 HB2 0.01 0.02 0.06 -0.04 2.28 2.34 3ifoA1 PRO 89 HB3 0.02 0.10 0.22 -0.04 2.02 2.31 3ifoA1 PRO 89 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 3ifoA1 PRO 89 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 3ifoA1 PRO 89 HD2 0.00 0.12 0.19 -0.04 3.68 3.96 3ifoA1 PRO 89 HD3 -0.00 0.11 0.19 -0.04 3.65 3.91 3ifoA1 ALA 90 H 0.02 0.05 -0.54 -0.55 8.40 7.38 3ifoA1 ALA 90 HA 0.04 0.12 0.52 -0.75 4.34 4.27 3ifoA1 ALA 90 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 3ifoA1 ASP 91 H 0.05 0.69 -0.18 -0.55 8.40 8.41 3ifoA1 ASP 91 HA 0.11 0.15 0.61 -0.75 4.63 4.74 3ifoA1 ASP 91 HB2 0.07 0.01 0.02 -0.04 2.71 2.77 3ifoA1 ASP 91 HB3 0.14 -0.01 0.05 -0.04 2.70 2.84 3ifoA1 THR 92 H 0.08 0.35 -0.36 -0.55 8.28 7.80 3ifoA1 THR 92 HA 0.14 0.15 0.60 -0.75 4.39 4.52 3ifoA1 THR 92 HB 0.08 0.13 0.29 -0.04 4.32 4.78 3ifoA1 THR 92 HG23 0.11 -0.00 0.05 -0.04 1.22 1.34 3ifoA1 ALA 93 H 0.16 0.55 0.42 -0.55 8.40 8.99 3ifoA1 ALA 93 HA 0.01 -0.02 0.57 -0.75 4.34 4.15 3ifoA1 ALA 93 HB3 -0.25 0.02 -0.38 -0.04 1.41 0.76 3ifoA1 THR 94 H -0.04 0.43 0.22 -0.55 8.28 8.34 3ifoA1 THR 94 HA -0.01 0.22 0.90 -0.75 4.39 4.75 3ifoA1 THR 94 HB -0.08 -0.01 0.14 -0.04 4.32 4.32 3ifoA1 THR 94 HG23 -0.52 -0.00 -0.26 -0.04 1.22 0.39 3ifoA1 TYR 95 H 0.17 0.74 0.30 -0.55 8.29 8.95 3ifoA1 TYR 95 HA 0.10 0.24 1.03 -0.75 4.56 5.18 3ifoA1 TYR 95 HB2 0.10 -0.00 0.12 -0.04 3.06 3.24 3ifoA1 TYR 95 HB3 0.29 -0.02 -0.05 -0.04 2.98 3.15 3ifoA1 TYR 95 HD2 0.03 0.05 -0.11 -0.04 7.15 7.08 3ifoA1 TYR 95 HE2 -0.02 0.06 -0.06 -0.04 6.85 6.79 3ifoA1 TYR 96 H 0.37 0.87 0.35 -0.55 8.29 9.33 3ifoA1 TYR 96 HA 0.18 0.07 1.01 -0.75 4.56 5.07 3ifoA1 TYR 96 HB2 0.18 -0.03 -0.03 -0.04 3.06 3.14 3ifoA1 TYR 96 HB3 0.22 0.03 -0.10 -0.04 2.98 3.09 3ifoA1 TYR 96 HD2 0.26 0.04 -0.31 -0.04 7.15 7.10 3ifoA1 TYR 96 HE2 0.13 0.10 -0.22 -0.04 6.85 6.81 3ifoA1 CYS 97 H -0.07 0.09 0.15 -0.55 8.50 8.11 3ifoA1 CYS 97 HA -0.89 0.00 1.05 -0.75 4.58 3.99 3ifoA1 CYS 97 HB2 -1.14 0.00 -0.02 -0.04 2.97 1.77 3ifoA1 CYS 97 HB3 -2.27 0.01 -0.07 -0.04 2.97 0.59 3ifoA1 VAL 98 H -0.49 0.75 0.30 -0.55 8.24 8.25 3ifoA1 VAL 98 HA -0.29 0.22 1.07 -0.75 4.13 4.38 3ifoA1 VAL 98 HB -1.09 0.15 -0.03 -0.04 2.12 1.11 3ifoA1 VAL 98 HG13 -1.11 -0.00 -0.38 -0.04 0.97 -0.56 3ifoA1 VAL 98 HG23 -0.57 0.01 -0.25 -0.04 0.95 0.10 3ifoA1 ARG 99 H -0.18 0.61 0.29 -0.55 8.46 8.63 3ifoA1 ARG 99 HA -0.24 0.15 0.88 -0.75 4.34 4.38 3ifoA1 ARG 99 HB2 -0.37 -0.00 0.07 -0.04 1.90 1.56 3ifoA1 ARG 99 HB3 -0.15 -0.11 0.19 -0.04 1.80 1.69 3ifoA1 ARG 99 HG2 -0.29 0.03 -0.09 -0.04 1.67 1.27 3ifoA1 ARG 99 HG3 -0.53 0.05 0.06 -0.04 1.67 1.21 3ifoA1 ARG 99 HD2 -1.18 -0.04 -0.05 -0.04 3.22 1.92 3ifoA1 ARG 99 HD3 -1.59 0.01 -0.06 -0.04 3.22 1.54 3ifoA1 ARG 100 H -0.09 0.58 0.14 -0.55 8.46 8.54 3ifoA1 ARG 100 HA -0.07 0.39 0.77 -0.75 4.34 4.67 3ifoA1 ARG 100 HB2 -0.07 -0.07 -0.28 -0.04 1.90 1.45 3ifoA1 ARG 100 HB3 0.12 -0.07 -0.02 -0.04 1.80 1.79 3ifoA1 ARG 100 HG2 -0.06 0.16 -0.30 -0.04 1.67 1.43 3ifoA1 ARG 100 HG3 -0.08 -0.10 -0.29 -0.04 1.67 1.15 3ifoA1 ARG 100 HD2 -0.21 -0.07 -0.19 -0.04 3.22 2.72 3ifoA1 ARG 100 HD3 -0.13 0.01 -0.29 -0.04 3.22 2.77 3ifoA1 PRO 101 HA 0.06 0.16 0.65 -0.51 4.44 4.80 3ifoA1 PRO 101 HB2 -0.04 0.05 -0.11 -0.04 2.28 2.13 3ifoA1 PRO 101 HB3 -0.06 -0.02 -0.06 -0.04 2.02 1.84 3ifoA1 PRO 101 HG2 -0.09 0.03 0.05 -0.04 2.03 1.98 3ifoA1 PRO 101 HG3 -0.16 -0.06 0.03 -0.04 2.03 1.80 3ifoA1 PRO 101 HD2 -0.05 0.27 0.29 -0.04 3.68 4.15 3ifoA1 PRO 101 HD3 -0.10 0.03 -0.12 -0.04 3.65 3.42 3ifoA1 ILE 102 H 0.11 0.73 0.31 -0.55 8.25 8.85 3ifoA1 ILE 102 HA 0.03 0.18 0.71 -0.75 4.18 4.34 3ifoA1 ILE 102 HB 0.10 -0.14 0.16 -0.04 1.89 1.97 3ifoA1 ILE 102 HG12 0.50 0.05 0.03 -0.04 1.49 2.04 3ifoA1 ILE 102 HG13 0.19 0.12 -0.10 -0.04 1.21 1.38 3ifoA1 ILE 102 HG23 0.15 0.02 -0.15 -0.04 0.93 0.90 3ifoA1 ILE 102 HD13 0.32 -0.04 -0.01 -0.04 0.88 1.11 3ifoA1 THR 103 H 0.02 0.07 0.08 -0.55 8.28 7.90 3ifoA1 THR 103 HA -0.04 0.00 0.16 -0.75 4.39 3.76 3ifoA1 THR 103 HB -0.02 0.00 0.03 -0.04 4.32 4.29 3ifoA1 THR 103 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 3ifoA1 PRO 104 HA -0.05 0.03 0.26 -0.51 4.44 4.17 3ifoA1 PRO 104 HB2 -0.07 0.02 0.00 -0.04 2.28 2.19 3ifoA1 PRO 104 HB3 -0.07 0.01 0.07 -0.04 2.02 1.99 3ifoA1 PRO 104 HG2 -0.17 0.11 -0.06 -0.04 2.03 1.87 3ifoA1 PRO 104 HG3 -0.16 -0.00 0.02 -0.04 2.03 1.84 3ifoA1 PRO 104 HD2 -0.36 0.13 0.05 -0.04 3.68 3.46 3ifoA1 PRO 104 HD3 -0.17 0.05 0.15 -0.04 3.65 3.64 3ifoA1 VAL 105 H -0.11 0.45 0.01 -0.55 8.24 8.04 3ifoA1 VAL 105 HA -0.06 0.01 0.37 -0.75 4.13 3.70 3ifoA1 VAL 105 HB -0.06 0.13 -0.18 -0.04 2.12 1.97 3ifoA1 VAL 105 HG13 -0.05 -0.04 -0.18 -0.04 0.97 0.67 3ifoA1 VAL 105 HG23 -0.12 -0.00 -0.01 -0.04 0.95 0.78 3ifoA1 LEU 106 H -0.03 0.09 0.13 -0.55 8.37 8.01 3ifoA1 LEU 106 HA -0.03 0.09 0.22 -0.75 4.35 3.87 3ifoA1 LEU 106 HB2 -0.02 -0.04 0.09 -0.04 1.64 1.63 3ifoA1 LEU 106 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 3ifoA1 LEU 106 HG -0.03 0.03 0.11 -0.04 1.64 1.71 3ifoA1 LEU 106 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 3ifoA1 LEU 106 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 3ifoA1 VAL 107 H -0.03 0.04 -0.18 -0.55 8.24 7.53 3ifoA1 VAL 107 HA -0.02 0.12 0.53 -0.75 4.13 4.00 3ifoA1 VAL 107 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 3ifoA1 VAL 107 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.78 3ifoA1 VAL 107 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 3ifoA1 ASP 108 H -0.02 0.33 0.03 -0.55 8.40 8.18 3ifoA1 ASP 108 HA -0.02 0.43 0.61 -0.75 4.63 4.89 3ifoA1 ASP 108 HB2 -0.02 0.03 -0.07 -0.04 2.71 2.61 3ifoA1 ASP 108 HB3 -0.02 -0.04 0.18 -0.04 2.70 2.77 3ifoA1 ALA 109 H -0.04 0.51 0.18 -0.55 8.40 8.51 3ifoA1 ALA 109 HA -0.03 0.04 0.48 -0.75 4.34 4.08 3ifoA1 ALA 109 HB3 -0.01 0.03 -0.28 -0.04 1.41 1.10 3ifoA1 MET 110 H 0.03 0.14 0.01 -0.55 8.47 8.10 3ifoA1 MET 110 HA -0.13 0.39 0.79 -0.75 4.52 4.82 3ifoA1 MET 110 HB2 0.14 -0.02 0.12 -0.04 2.15 2.35 3ifoA1 MET 110 HB3 -0.54 0.00 -0.03 -0.04 2.03 1.42 3ifoA1 MET 110 HG2 -0.21 0.03 -0.19 -0.04 2.63 2.22 3ifoA1 MET 110 HG3 -0.08 -0.06 -0.11 -0.04 2.56 2.27 3ifoA1 MET 110 HE3 0.14 -0.00 -0.06 -0.04 2.10 2.14 3ifoA1 ASP 111 H -0.05 0.40 0.18 -0.55 8.40 8.38 3ifoA1 ASP 111 HA -0.06 0.11 0.40 -0.75 4.63 4.32 3ifoA1 ASP 111 HB2 -0.30 -0.02 0.06 -0.04 2.71 2.40 3ifoA1 ASP 111 HB3 -0.08 -0.02 -0.05 -0.04 2.70 2.50 3ifoA1 TYR 112 H 0.03 0.22 0.00 -0.55 8.29 7.98 3ifoA1 TYR 112 HA 0.16 0.21 0.89 -0.75 4.56 5.06 3ifoA1 TYR 112 HB2 -0.11 -0.14 0.05 -0.04 3.06 2.83 3ifoA1 TYR 112 HB3 0.03 0.06 -0.13 -0.04 2.98 2.90 3ifoA1 TYR 112 HD2 -0.04 -0.03 -0.04 -0.04 7.15 6.99 3ifoA1 TYR 112 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 3ifoA1 TRP 113 H 0.43 0.26 0.14 -0.55 7.97 8.25 3ifoA1 TRP 113 HA 0.01 0.10 1.03 -0.75 4.62 5.00 3ifoA1 TRP 113 HB2 -0.04 0.03 0.06 -0.04 3.23 3.24 3ifoA1 TRP 113 HB3 -0.06 0.07 0.00 -0.04 3.23 3.21 3ifoA1 TRP 113 HD1 -0.08 -0.07 -0.43 -0.04 7.22 6.59 3ifoA1 TRP 113 HE1 -0.09 0.27 -0.06 -0.04 10.20 10.28 3ifoA1 TRP 113 HE3 -0.51 0.02 -0.13 -0.04 7.59 6.93 3ifoA1 TRP 113 HZ2 -0.06 -0.01 -0.07 -0.04 7.44 7.26 3ifoA1 TRP 113 HZ3 -0.32 -0.02 -0.16 -0.04 7.13 6.60 3ifoA1 TRP 113 HH2 -0.06 -0.03 -0.11 -0.04 7.19 6.95 3ifoA1 GLY 114 H 0.16 0.46 0.28 -0.55 8.43 8.78 3ifoA1 GLY 114 HA2 0.16 0.33 0.73 -0.51 4.01 4.72 3ifoA1 GLY 114 HA3 0.15 -0.17 0.37 -0.51 4.01 3.85 3ifoA1 GLN 115 H 0.15 0.15 0.29 -0.55 8.47 8.51 3ifoA1 GLN 115 HA 0.20 0.16 0.65 -0.75 4.36 4.62 3ifoA1 GLN 115 HB2 0.10 -0.03 0.21 -0.04 2.15 2.40 3ifoA1 GLN 115 HB3 0.10 0.04 0.14 -0.04 2.02 2.26 3ifoA1 GLN 115 HG2 0.10 0.00 0.11 -0.04 2.40 2.57 3ifoA1 GLN 115 HG3 0.07 -0.01 0.09 -0.04 2.39 2.51 3ifoA1 GLN 115 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.99 3ifoA1 GLN 115 HE22 0.11 0.02 -0.07 -0.04 7.69 7.71 3ifoA1 GLY 116 H 0.19 -0.18 -0.15 -0.55 8.43 7.75 3ifoA1 GLY 116 HA2 -0.06 0.15 0.37 -0.51 4.01 3.96 3ifoA1 GLY 116 HA3 -0.25 0.15 0.45 -0.51 4.01 3.85 3ifoA1 THR 117 H 0.01 0.54 0.28 -0.55 8.28 8.55 3ifoA1 THR 117 HA 0.04 0.20 0.83 -0.75 4.39 4.71 3ifoA1 THR 117 HB 0.10 0.01 -0.23 -0.04 4.32 4.15 3ifoA1 THR 117 HG23 0.15 0.03 -0.09 -0.04 1.22 1.26 3ifoA1 SER 118 H 0.03 0.18 0.11 -0.55 8.46 8.24 3ifoA1 SER 118 HA 0.06 0.10 0.72 -0.75 4.49 4.62 3ifoA1 SER 118 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 3ifoA1 SER 118 HB3 0.02 -0.00 0.14 -0.04 3.93 4.04 3ifoA1 VAL 119 H 0.15 0.67 0.40 -0.55 8.24 8.92 3ifoA1 VAL 119 HA 0.05 0.35 1.02 -0.75 4.13 4.80 3ifoA1 VAL 119 HB 0.27 0.07 0.18 -0.04 2.12 2.59 3ifoA1 VAL 119 HG13 -0.00 -0.03 -0.27 -0.04 0.97 0.63 3ifoA1 VAL 119 HG23 -0.09 -0.03 -0.18 -0.04 0.95 0.62 3ifoA1 THR 120 H 0.07 0.75 0.34 -0.55 8.28 8.89 3ifoA1 THR 120 HA 0.12 0.10 0.98 -0.75 4.39 4.84 3ifoA1 THR 120 HB 0.11 -0.01 0.14 -0.04 4.32 4.52 3ifoA1 THR 120 HG23 0.27 -0.01 -0.13 -0.04 1.22 1.30 3ifoA1 VAL 121 H 0.11 0.18 0.08 -0.55 8.24 8.07 3ifoA1 VAL 121 HA 0.08 0.39 0.95 -0.75 4.13 4.80 3ifoA1 VAL 121 HB 0.06 -0.06 -0.16 -0.04 2.12 1.91 3ifoA1 VAL 121 HG13 0.03 -0.01 -0.59 -0.04 0.97 0.35 3ifoA1 VAL 121 HG23 0.05 0.01 -0.38 -0.04 0.95 0.59 3ifoA1 SER 122 H 0.07 0.78 0.28 -0.55 8.46 9.04 3ifoA1 SER 122 HA -0.01 0.07 0.76 -0.75 4.49 4.55 3ifoA1 SER 122 HB2 0.15 0.07 -0.30 -0.04 3.95 3.83 3ifoA1 SER 122 HB3 0.11 0.10 -0.13 -0.04 3.93 3.97 3ifoA1 SER 123 H -0.10 0.15 0.19 -0.55 8.46 8.15 3ifoA1 SER 123 HA -0.06 0.14 0.86 -0.75 4.49 4.67 3ifoA1 SER 123 HB2 -0.09 -0.00 0.08 -0.04 3.95 3.89 3ifoA1 SER 123 HB3 -0.07 0.05 0.13 -0.04 3.93 4.00 3ifoA1 ALA 124 H -0.37 -0.09 -0.13 -0.55 8.40 7.26 3ifoA1 ALA 124 HA -0.30 0.07 0.29 -0.75 4.34 3.65 3ifoA1 ALA 124 HB3 -1.17 0.03 0.04 -0.04 1.41 0.27 3ifoA1 LYS 125 H -0.18 0.21 0.13 -0.55 8.42 8.02 3ifoA1 LYS 125 HA 0.06 0.14 0.82 -0.75 4.32 4.58 3ifoA1 LYS 125 HB2 0.04 -0.00 0.08 -0.04 1.87 1.95 3ifoA1 LYS 125 HB3 -0.02 0.01 -0.04 -0.04 1.79 1.70 3ifoA1 LYS 125 HG2 -0.02 -0.09 0.06 -0.04 1.46 1.36 3ifoA1 LYS 125 HG3 0.04 0.23 -0.18 -0.04 1.46 1.51 3ifoA1 LYS 125 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 3ifoA1 LYS 125 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 3ifoA1 LYS 125 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3ifoA1 LYS 125 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 3ifoA1 THR 126 H 0.20 0.06 0.07 -0.55 8.28 8.06 3ifoA1 THR 126 HA 0.39 0.20 0.28 -0.75 4.39 4.51 3ifoA1 THR 126 HB 0.12 -0.06 0.10 -0.04 4.32 4.44 3ifoA1 THR 126 HG23 0.12 0.04 -0.11 -0.04 1.22 1.23 3ifoA1 THR 127 H 0.33 0.69 0.36 -0.55 8.28 9.11 3ifoA1 THR 127 HA 0.13 0.12 0.80 -0.75 4.39 4.68 3ifoA1 THR 127 HB 0.17 -0.17 0.07 -0.04 4.32 4.35 3ifoA1 THR 127 HG23 0.07 0.06 0.01 -0.04 1.22 1.31 3ifoA1 PRO 128 HA 0.07 0.02 0.48 -0.51 4.44 4.49 3ifoA1 PRO 128 HB2 0.02 0.10 -0.10 -0.04 2.28 2.26 3ifoA1 PRO 128 HB3 0.06 -0.02 0.07 -0.04 2.02 2.09 3ifoA1 PRO 128 HG2 0.04 0.01 0.05 -0.04 2.03 2.10 3ifoA1 PRO 128 HG3 0.08 0.06 0.07 -0.04 2.03 2.19 3ifoA1 PRO 128 HD2 0.06 0.11 0.19 -0.04 3.68 4.00 3ifoA1 PRO 128 HD3 0.09 0.15 0.18 -0.04 3.65 4.03 3ifoA1 PRO 129 HA 0.05 0.20 0.23 -0.51 4.44 4.41 3ifoA1 PRO 129 HB2 -0.13 -0.01 -0.35 -0.04 2.28 1.75 3ifoA1 PRO 129 HB3 -0.14 -0.04 -0.17 -0.04 2.02 1.63 3ifoA1 PRO 129 HG2 -0.18 -0.01 -0.15 -0.04 2.03 1.65 3ifoA1 PRO 129 HG3 -0.47 0.02 -0.09 -0.04 2.03 1.45 3ifoA1 PRO 129 HD2 -0.06 0.08 0.09 -0.04 3.68 3.74 3ifoA1 PRO 129 HD3 -0.26 0.11 0.16 -0.04 3.65 3.62 3ifoA1 SER 130 H -0.03 0.64 0.27 -0.55 8.46 8.78 3ifoA1 SER 130 HA -0.19 0.14 0.80 -0.75 4.49 4.49 3ifoA1 SER 130 HB2 -0.15 -0.00 0.15 -0.04 3.95 3.91 3ifoA1 SER 130 HB3 -0.62 -0.02 -0.00 -0.04 3.93 3.24 3ifoA1 VAL 131 H -0.32 0.22 0.07 -0.55 8.24 7.65 3ifoA1 VAL 131 HA -0.22 0.32 1.11 -0.75 4.13 4.59 3ifoA1 VAL 131 HB -0.14 -0.02 0.05 -0.04 2.12 1.96 3ifoA1 VAL 131 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.59 3ifoA1 VAL 131 HG23 -0.14 0.01 -0.25 -0.04 0.95 0.53 3ifoA1 TYR 132 H -0.03 0.67 0.33 -0.55 8.29 8.70 3ifoA1 TYR 132 HA 0.03 0.24 1.01 -0.75 4.56 5.08 3ifoA1 TYR 132 HB2 0.03 -0.08 0.10 -0.04 3.06 3.07 3ifoA1 TYR 132 HB3 0.03 0.10 0.05 -0.04 2.98 3.12 3ifoA1 TYR 132 HD2 0.03 0.02 -0.05 -0.04 7.15 7.11 3ifoA1 TYR 132 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 3ifoA1 PRO 133 HA 0.13 0.07 0.63 -0.51 4.44 4.77 3ifoA1 PRO 133 HB2 0.13 0.02 -0.01 -0.04 2.28 2.38 3ifoA1 PRO 133 HB3 0.13 0.05 0.05 -0.04 2.02 2.21 3ifoA1 PRO 133 HG2 0.11 0.05 0.13 -0.04 2.03 2.28 3ifoA1 PRO 133 HG3 0.10 0.05 0.08 -0.04 2.03 2.21 3ifoA1 PRO 133 HD2 0.17 0.10 0.25 -0.04 3.68 4.16 3ifoA1 PRO 133 HD3 0.17 0.20 0.32 -0.04 3.65 4.31 3ifoA1 LEU 134 H 0.14 0.64 0.31 -0.55 8.37 8.91 3ifoA1 LEU 134 HA 0.07 0.19 0.88 -0.75 4.35 4.74 3ifoA1 LEU 134 HB2 0.08 -0.13 0.05 -0.04 1.64 1.60 3ifoA1 LEU 134 HB3 0.05 0.04 -0.07 -0.04 1.64 1.62 3ifoA1 LEU 134 HG 0.13 -0.07 -0.45 -0.04 1.64 1.21 3ifoA1 LEU 134 HD13 0.10 -0.02 -0.25 -0.04 0.93 0.72 3ifoA1 LEU 134 HD23 0.08 0.05 -0.16 -0.04 0.89 0.81 3ifoA1 ALA 135 H 0.06 0.28 0.08 -0.55 8.40 8.28 3ifoA1 ALA 135 HA -0.07 0.17 0.88 -0.75 4.34 4.56 3ifoA1 ALA 135 HB3 0.20 -0.01 -0.14 -0.04 1.41 1.41 3ifoA1 PRO 136 HA 0.03 0.12 0.28 -0.51 4.44 4.36 3ifoA1 PRO 136 HB2 0.14 -0.01 0.12 -0.04 2.28 2.49 3ifoA1 PRO 136 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 3ifoA1 PRO 136 HG2 0.04 0.02 0.03 -0.04 2.03 2.09 3ifoA1 PRO 136 HG3 -0.06 0.14 0.06 -0.04 2.03 2.13 3ifoA1 PRO 136 HD2 0.07 0.05 0.10 -0.04 3.68 3.86 3ifoA1 PRO 136 HD3 -0.22 0.21 0.18 -0.04 3.65 3.77 3ifoA1 SER 144 HA 0.02 -0.06 0.24 -0.75 4.49 3.93 3ifoA1 SER 144 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 3ifoA1 SER 144 HB3 0.01 -0.06 0.18 -0.04 3.93 4.02 3ifoA1 MET 145 H 0.00 0.07 0.13 -0.55 8.47 8.12 3ifoA1 MET 145 HA -0.00 0.03 0.84 -0.75 4.52 4.63 3ifoA1 MET 145 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.10 3ifoA1 MET 145 HB3 -0.03 0.01 -0.03 -0.04 2.03 1.94 3ifoA1 MET 145 HG2 -0.01 -0.05 -0.07 -0.04 2.63 2.46 3ifoA1 MET 145 HG3 -0.01 0.01 -0.06 -0.04 2.56 2.46 3ifoA1 MET 145 HE3 -0.04 -0.01 -0.27 -0.04 2.10 1.74 3ifoA1 VAL 146 H -0.04 0.68 0.29 -0.55 8.24 8.62 3ifoA1 VAL 146 HA -0.04 0.11 0.68 -0.75 4.13 4.13 3ifoA1 VAL 146 HB 0.05 0.06 -0.33 -0.04 2.12 1.87 3ifoA1 VAL 146 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.77 3ifoA1 VAL 146 HG23 -0.08 0.00 -0.26 -0.04 0.95 0.57 3ifoA1 THR 147 H -0.09 0.17 0.10 -0.55 8.28 7.91 3ifoA1 THR 147 HA -0.19 0.26 1.12 -0.75 4.39 4.83 3ifoA1 THR 147 HB -0.06 -0.03 0.10 -0.04 4.32 4.28 3ifoA1 THR 147 HG23 -0.06 0.01 -0.17 -0.04 1.22 0.95 3ifoA1 LEU 148 H -0.34 0.66 0.40 -0.55 8.37 8.54 3ifoA1 LEU 148 HA -0.23 0.25 0.91 -0.75 4.35 4.52 3ifoA1 LEU 148 HB2 -0.53 -0.05 0.04 -0.04 1.64 1.07 3ifoA1 LEU 148 HB3 -0.31 0.02 0.21 -0.04 1.64 1.53 3ifoA1 LEU 148 HG -0.69 -0.03 -0.28 -0.04 1.64 0.59 3ifoA1 LEU 148 HD13 -1.21 -0.01 -0.07 -0.04 0.93 -0.40 3ifoA1 LEU 148 HD23 -1.16 0.03 -0.07 -0.04 0.89 -0.35 3ifoA1 GLY 149 H 0.04 0.52 0.39 -0.55 8.43 8.84 3ifoA1 GLY 149 HA2 0.33 0.05 0.49 -0.51 4.01 4.37 3ifoA1 GLY 149 HA3 0.18 0.08 0.60 -0.51 4.01 4.37 3ifoA1 CYS 150 H 0.39 0.58 0.41 -0.55 8.50 9.33 3ifoA1 CYS 150 HA 0.15 0.00 0.84 -0.75 4.58 4.82 3ifoA1 CYS 150 HB2 -0.08 0.00 0.02 -0.04 2.97 2.87 3ifoA1 CYS 150 HB3 -0.04 0.03 -0.11 -0.04 2.97 2.81 3ifoA1 LEU 151 H 0.13 0.84 0.32 -0.55 8.37 9.11 3ifoA1 LEU 151 HA 0.12 0.13 0.94 -0.75 4.35 4.78 3ifoA1 LEU 151 HB2 0.13 0.00 -0.01 -0.04 1.64 1.72 3ifoA1 LEU 151 HB3 0.23 0.02 0.18 -0.04 1.64 2.02 3ifoA1 LEU 151 HG 0.22 -0.02 -0.25 -0.04 1.64 1.55 3ifoA1 LEU 151 HD13 0.10 0.02 -0.06 -0.04 0.93 0.95 3ifoA1 LEU 151 HD23 0.14 0.00 -0.07 -0.04 0.89 0.92 3ifoA1 VAL 152 H 0.10 0.86 0.37 -0.55 8.24 9.02 3ifoA1 VAL 152 HA -0.02 0.28 0.98 -0.75 4.13 4.61 3ifoA1 VAL 152 HB 0.07 -0.06 0.08 -0.04 2.12 2.17 3ifoA1 VAL 152 HG13 -0.14 -0.00 -0.20 -0.04 0.97 0.60 3ifoA1 VAL 152 HG23 -0.05 -0.00 -0.30 -0.04 0.95 0.56 3ifoA1 LYS 153 H 0.01 0.75 0.31 -0.55 8.42 8.94 3ifoA1 LYS 153 HA 0.14 0.03 0.96 -0.75 4.32 4.70 3ifoA1 LYS 153 HB2 0.17 -0.05 -0.18 -0.04 1.87 1.77 3ifoA1 LYS 153 HB3 0.17 0.05 0.05 -0.04 1.79 2.02 3ifoA1 LYS 153 HG2 0.10 0.08 -0.32 -0.04 1.46 1.28 3ifoA1 LYS 153 HG3 0.09 -0.04 -0.04 -0.04 1.46 1.43 3ifoA1 LYS 153 HD2 0.17 -0.02 -0.08 -0.04 1.69 1.72 3ifoA1 LYS 153 HD3 0.29 0.01 -0.08 -0.04 1.68 1.86 3ifoA1 LYS 153 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.96 3ifoA1 LYS 153 HE3 0.07 0.03 -0.08 -0.04 2.99 2.98 3ifoA1 GLY 154 H 0.05 0.23 0.23 -0.55 8.43 8.40 3ifoA1 GLY 154 HA2 0.00 -0.01 0.25 -0.51 4.01 3.74 3ifoA1 GLY 154 HA3 0.05 0.03 0.30 -0.51 4.01 3.88 3ifoA1 TYR 155 H -0.15 0.38 0.11 -0.55 8.29 8.08 3ifoA1 TYR 155 HA -0.01 0.44 0.77 -0.75 4.56 5.01 3ifoA1 TYR 155 HB2 -0.57 0.12 -0.01 -0.04 3.06 2.55 3ifoA1 TYR 155 HB3 -0.21 -0.08 -0.32 -0.04 2.98 2.33 3ifoA1 TYR 155 HD2 -0.09 0.09 -0.40 -0.04 7.15 6.71 3ifoA1 TYR 155 HE2 -0.06 -0.06 -0.27 -0.04 6.85 6.42 3ifoA1 PHE 156 H 0.26 0.69 0.26 -0.55 8.34 9.00 3ifoA1 PHE 156 HA 0.28 -0.11 0.29 -0.75 4.62 4.34 3ifoA1 PHE 156 HB2 0.06 0.09 0.01 -0.04 3.15 3.27 3ifoA1 PHE 156 HB3 0.10 0.19 -0.06 -0.04 3.06 3.24 3ifoA1 PHE 156 HD2 0.13 -0.01 -0.44 -0.04 7.28 6.92 3ifoA1 PHE 156 HE2 0.10 -0.01 -0.21 -0.04 7.38 7.22 3ifoA1 PHE 156 HZ 0.07 -0.01 -0.18 -0.04 7.32 7.17 3ifoA1 PRO 157 HA -0.64 0.02 0.25 -0.51 4.44 3.56 3ifoA1 PRO 157 HB2 -0.42 0.07 0.08 -0.04 2.28 1.97 3ifoA1 PRO 157 HB3 -1.40 -0.01 0.01 -0.04 2.02 0.58 3ifoA1 PRO 157 HG2 -0.18 0.19 -0.11 -0.04 2.03 1.88 3ifoA1 PRO 157 HG3 -0.24 0.01 0.01 -0.04 2.03 1.77 3ifoA1 PRO 157 HD2 -0.05 0.03 0.25 -0.04 3.68 3.87 3ifoA1 PRO 157 HD3 -0.12 0.09 0.07 -0.04 3.65 3.65 3ifoA1 GLU 158 H -0.37 0.05 0.03 -0.55 8.60 7.76 3ifoA1 GLU 158 HA 0.03 0.01 0.49 -0.75 4.29 4.06 3ifoA1 GLU 158 HB2 -0.25 -0.01 0.04 -0.04 2.09 1.83 3ifoA1 GLU 158 HB3 -0.16 0.05 -0.01 -0.04 1.99 1.82 3ifoA1 GLU 158 HG2 -1.47 -0.04 -0.03 -0.04 2.34 0.76 3ifoA1 GLU 158 HG3 -0.63 0.03 -0.02 -0.04 2.34 1.68 3ifoA1 PRO 159 HA -0.01 -0.04 0.37 -0.51 4.44 4.26 3ifoA1 PRO 159 HB2 -0.03 0.15 -0.06 -0.04 2.28 2.30 3ifoA1 PRO 159 HB3 -0.03 0.00 0.05 -0.04 2.02 1.99 3ifoA1 PRO 159 HG2 -0.04 0.01 -0.03 -0.04 2.03 1.93 3ifoA1 PRO 159 HG3 -0.04 0.03 -0.01 -0.04 2.03 1.97 3ifoA1 PRO 159 HD2 -0.07 -0.01 0.21 -0.04 3.68 3.78 3ifoA1 PRO 159 HD3 -0.06 0.18 0.41 -0.04 3.65 4.13 3ifoA1 VAL 160 H -0.07 0.13 0.17 -0.55 8.24 7.93 3ifoA1 VAL 160 HA -0.08 0.32 0.76 -0.75 4.13 4.38 3ifoA1 VAL 160 HB -0.26 0.09 0.04 -0.04 2.12 1.95 3ifoA1 VAL 160 HG13 -0.92 -0.02 -0.12 -0.04 0.97 -0.14 3ifoA1 VAL 160 HG23 -0.24 -0.04 -0.18 -0.04 0.95 0.44 3ifoA1 THR 161 H -0.09 0.51 0.32 -0.55 8.28 8.47 3ifoA1 THR 161 HA -0.06 0.20 0.95 -0.75 4.39 4.73 3ifoA1 THR 161 HB -0.05 0.03 0.04 -0.04 4.32 4.30 3ifoA1 THR 161 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.99 3ifoA1 VAL 162 H -0.06 0.26 0.15 -0.55 8.24 8.03 3ifoA1 VAL 162 HA -0.19 0.38 1.07 -0.75 4.13 4.63 3ifoA1 VAL 162 HB -0.06 -0.02 0.03 -0.04 2.12 2.03 3ifoA1 VAL 162 HG13 -0.40 -0.02 -0.21 -0.04 0.97 0.30 3ifoA1 VAL 162 HG23 -0.10 -0.01 -0.31 -0.04 0.95 0.49 3ifoA1 THR 163 H -0.25 0.59 0.33 -0.55 8.28 8.41 3ifoA1 THR 163 HA -0.02 0.24 0.72 -0.75 4.39 4.58 3ifoA1 THR 163 HB 0.00 -0.05 0.06 -0.04 4.32 4.29 3ifoA1 THR 163 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.95 3ifoA1 TRP 164 H 0.21 0.32 0.16 -0.55 7.97 8.12 3ifoA1 TRP 164 HA -0.01 0.30 1.16 -0.75 4.62 5.32 3ifoA1 TRP 164 HB2 -0.03 0.27 0.12 -0.04 3.23 3.56 3ifoA1 TRP 164 HB3 -0.02 -0.00 -0.03 -0.04 3.23 3.14 3ifoA1 TRP 164 HD1 -0.04 0.05 -0.20 -0.04 7.22 6.99 3ifoA1 TRP 164 HE1 -0.02 0.01 -0.32 -0.04 10.20 9.83 3ifoA1 TRP 164 HE3 -0.02 -0.02 -0.37 -0.04 7.59 7.13 3ifoA1 TRP 164 HZ2 0.01 0.12 -0.28 -0.04 7.44 7.24 3ifoA1 TRP 164 HZ3 -0.03 0.03 -0.26 -0.04 7.13 6.83 3ifoA1 TRP 164 HH2 -0.02 -0.09 -0.42 -0.04 7.19 6.62 3ifoA1 ASN 165 H 0.16 0.81 0.31 -0.55 8.53 9.27 3ifoA1 ASN 165 HA 0.09 0.07 0.34 -0.75 4.76 4.51 3ifoA1 ASN 165 HB2 0.13 0.03 -0.18 -0.04 2.88 2.82 3ifoA1 ASN 165 HB3 0.08 0.03 0.20 -0.04 2.79 3.05 3ifoA1 ASN 165 HD21 0.12 0.36 0.13 -0.04 7.03 7.61 3ifoA1 ASN 165 HD22 0.09 -0.05 -0.03 -0.04 7.74 7.71 3ifoA1 SER 166 H 0.01 0.13 -0.27 -0.55 8.46 7.79 3ifoA1 SER 166 HA -0.01 0.04 0.15 -0.75 4.49 3.91 3ifoA1 SER 166 HB2 0.02 0.11 -0.21 -0.04 3.95 3.83 3ifoA1 SER 166 HB3 0.00 0.04 0.13 -0.04 3.93 4.07 3ifoA1 GLY 167 H 0.06 0.28 -0.64 -0.55 8.43 7.59 3ifoA1 GLY 167 HA2 0.05 -0.02 0.26 -0.51 4.01 3.79 3ifoA1 GLY 167 HA3 0.02 0.18 0.58 -0.51 4.01 4.28 3ifoA1 SER 168 H 0.05 0.59 -0.23 -0.55 8.46 8.32 3ifoA1 SER 168 HA 0.03 0.00 0.42 -0.75 4.49 4.18 3ifoA1 SER 168 HB2 0.05 0.00 0.13 -0.04 3.95 4.08 3ifoA1 SER 168 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 3ifoA1 LEU 169 H 0.09 0.31 -0.40 -0.55 8.37 7.82 3ifoA1 LEU 169 HA 0.02 0.12 0.86 -0.75 4.35 4.60 3ifoA1 LEU 169 HB2 0.07 -0.00 -0.16 -0.04 1.64 1.51 3ifoA1 LEU 169 HB3 0.17 -0.05 -0.06 -0.04 1.64 1.66 3ifoA1 LEU 169 HG -0.09 0.03 -0.23 -0.04 1.64 1.31 3ifoA1 LEU 169 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 3ifoA1 LEU 169 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 3ifoA1 SER 170 H -0.00 0.05 0.13 -0.55 8.46 8.08 3ifoA1 SER 170 HA 0.03 0.18 0.87 -0.75 4.49 4.82 3ifoA1 SER 170 HB2 -0.00 -0.00 0.03 -0.04 3.95 3.93 3ifoA1 SER 170 HB3 0.02 0.12 -0.09 -0.04 3.93 3.93 3ifoA1 SER 171 H -0.04 -0.01 0.17 -0.55 8.46 8.03 3ifoA1 SER 171 HA -0.08 0.09 0.63 -0.75 4.49 4.38 3ifoA1 SER 171 HB2 -0.05 0.01 0.13 -0.04 3.95 4.00 3ifoA1 SER 171 HB3 -0.06 0.03 0.08 -0.04 3.93 3.94 3ifoA1 GLY 172 H -0.14 0.13 0.20 -0.55 8.43 8.08 3ifoA1 GLY 172 HA2 -0.18 0.01 0.34 -0.51 4.01 3.66 3ifoA1 GLY 172 HA3 -0.16 0.16 0.49 -0.51 4.01 3.99 3ifoA1 VAL 173 H -0.23 0.18 -0.30 -0.55 8.24 7.34 3ifoA1 VAL 173 HA -0.28 0.31 1.03 -0.75 4.13 4.43 3ifoA1 VAL 173 HB -0.08 0.12 0.10 -0.04 2.12 2.22 3ifoA1 VAL 173 HG13 0.14 -0.03 -0.21 -0.04 0.97 0.84 3ifoA1 VAL 173 HG23 -0.19 0.02 -0.22 -0.04 0.95 0.52 3ifoA1 HIS 174 H -0.08 0.76 0.32 -0.55 8.41 8.86 3ifoA1 HIS 174 HA -0.20 0.15 0.81 -0.75 4.63 4.64 3ifoA1 HIS 174 HB2 -0.22 -0.08 0.14 -0.04 3.26 3.07 3ifoA1 HIS 174 HB3 -0.75 0.01 -0.05 -0.04 3.20 2.37 3ifoA1 HIS 174 HD2 -0.04 0.00 -0.16 -0.04 6.97 6.73 3ifoA1 HIS 174 HE1 -0.05 -0.02 -0.04 -0.04 7.75 7.59 3ifoA1 THR 175 H -0.11 0.24 0.11 -0.55 8.28 7.98 3ifoA1 THR 175 HA 0.05 0.17 1.18 -0.75 4.39 5.04 3ifoA1 THR 175 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 3ifoA1 THR 175 HG23 0.06 0.02 -0.05 -0.04 1.22 1.20 3ifoA1 PHE 176 H 0.29 0.58 0.33 -0.55 8.34 8.99 3ifoA1 PHE 176 HA 0.06 0.13 0.63 -0.75 4.62 4.69 3ifoA1 PHE 176 HB2 0.07 -0.11 0.14 -0.04 3.15 3.21 3ifoA1 PHE 176 HB3 0.05 0.08 0.10 -0.04 3.06 3.24 3ifoA1 PHE 176 HD2 0.05 0.09 -0.06 -0.04 7.28 7.32 3ifoA1 PHE 176 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.24 3ifoA1 PHE 176 HZ -0.04 -0.01 -0.07 -0.04 7.32 7.16 3ifoA1 PRO 177 HA 0.10 0.00 0.51 -0.51 4.44 4.55 3ifoA1 PRO 177 HB2 0.11 0.05 0.01 -0.04 2.28 2.40 3ifoA1 PRO 177 HB3 0.08 0.02 0.13 -0.04 2.02 2.21 3ifoA1 PRO 177 HG2 0.09 0.03 0.10 -0.04 2.03 2.22 3ifoA1 PRO 177 HG3 0.07 0.05 0.12 -0.04 2.03 2.23 3ifoA1 PRO 177 HD2 0.23 0.07 0.22 -0.04 3.68 4.16 3ifoA1 PRO 177 HD3 0.12 0.16 0.28 -0.04 3.65 4.17 3ifoA1 ALA 178 H 0.10 0.04 0.19 -0.55 8.40 8.19 3ifoA1 ALA 178 HA 0.17 0.20 0.52 -0.75 4.34 4.48 3ifoA1 ALA 178 HB3 0.14 -0.03 0.02 -0.04 1.41 1.49 3ifoA1 VAL 179 H 0.13 0.55 0.41 -0.55 8.24 8.78 3ifoA1 VAL 179 HA 0.12 0.18 0.89 -0.75 4.13 4.56 3ifoA1 VAL 179 HB 0.04 0.01 0.10 -0.04 2.12 2.22 3ifoA1 VAL 179 HG13 0.06 0.04 -0.14 -0.04 0.97 0.89 3ifoA1 VAL 179 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 3ifoA1 LEU 180 H 0.00 0.14 0.12 -0.55 8.37 8.08 3ifoA1 LEU 180 HA -0.27 0.20 0.57 -0.75 4.35 4.09 3ifoA1 LEU 180 HB2 -0.09 0.01 0.12 -0.04 1.64 1.65 3ifoA1 LEU 180 HB3 -0.17 -0.12 -0.08 -0.04 1.64 1.24 3ifoA1 LEU 180 HG -0.27 -0.00 -0.07 -0.04 1.64 1.25 3ifoA1 LEU 180 HD13 -0.09 0.00 -0.01 -0.04 0.93 0.79 3ifoA1 LEU 180 HD23 -0.84 -0.01 -0.31 -0.04 0.89 -0.31 3ifoA1 GLN 181 H -0.14 0.96 0.27 -0.55 8.47 9.02 3ifoA1 GLN 181 HA -0.05 0.08 0.74 -0.75 4.36 4.38 3ifoA1 GLN 181 HB2 -0.02 0.05 -0.11 -0.04 2.15 2.02 3ifoA1 GLN 181 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 3ifoA1 GLN 181 HG2 -0.02 0.00 -0.19 -0.04 2.40 2.15 3ifoA1 GLN 181 HG3 -0.02 -0.00 0.02 -0.04 2.39 2.35 3ifoA1 GLN 181 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.89 3ifoA1 GLN 181 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 3ifoA1 SER 182 H -0.05 0.17 0.07 -0.55 8.46 8.10 3ifoA1 SER 182 HA -0.06 0.03 0.33 -0.75 4.49 4.04 3ifoA1 SER 182 HB2 -0.04 0.15 -0.08 -0.04 3.95 3.93 3ifoA1 SER 182 HB3 -0.04 0.03 0.23 -0.04 3.93 4.10 3ifoA1 ASP 183 H -0.12 0.04 -0.24 -0.55 8.40 7.54 3ifoA1 ASP 183 HA -0.17 -0.04 0.25 -0.75 4.63 3.91 3ifoA1 ASP 183 HB2 -0.11 0.03 -0.60 -0.04 2.71 2.00 3ifoA1 ASP 183 HB3 -0.17 0.07 0.09 -0.04 2.70 2.66 3ifoA1 LEU 184 H -0.13 0.40 -0.61 -0.55 8.37 7.48 3ifoA1 LEU 184 HA -0.11 0.22 0.80 -0.75 4.35 4.51 3ifoA1 LEU 184 HB2 -0.06 0.01 0.01 -0.04 1.64 1.56 3ifoA1 LEU 184 HB3 -0.04 0.00 -0.13 -0.04 1.64 1.43 3ifoA1 LEU 184 HG -0.08 0.02 -0.28 -0.04 1.64 1.27 3ifoA1 LEU 184 HD13 -0.00 0.04 -0.05 -0.04 0.93 0.87 3ifoA1 LEU 184 HD23 -0.03 0.05 -0.15 -0.04 0.89 0.72 3ifoA1 TYR 185 H -0.14 0.74 0.24 -0.55 8.29 8.58 3ifoA1 TYR 185 HA -0.16 0.25 0.74 -0.75 4.56 4.63 3ifoA1 TYR 185 HB2 -1.39 0.04 -0.06 -0.04 3.06 1.61 3ifoA1 TYR 185 HB3 -0.43 -0.03 -0.09 -0.04 2.98 2.38 3ifoA1 TYR 185 HD2 -0.08 0.10 -0.22 -0.04 7.15 6.92 3ifoA1 TYR 185 HE2 0.07 0.01 -0.08 -0.04 6.85 6.81 3ifoA1 THR 186 H 0.04 0.58 0.40 -0.55 8.28 8.76 3ifoA1 THR 186 HA 0.16 0.00 0.88 -0.75 4.39 4.68 3ifoA1 THR 186 HB 0.05 0.00 0.11 -0.04 4.32 4.44 3ifoA1 THR 186 HG23 0.03 0.02 0.02 -0.04 1.22 1.26 3ifoA1 LEU 187 H 0.23 0.79 0.40 -0.55 8.37 9.24 3ifoA1 LEU 187 HA 0.15 0.18 0.54 -0.75 4.35 4.47 3ifoA1 LEU 187 HB2 0.19 0.25 0.09 -0.04 1.64 2.12 3ifoA1 LEU 187 HB3 0.21 -0.09 -0.11 -0.04 1.64 1.60 3ifoA1 LEU 187 HG 0.19 -0.06 -0.08 -0.04 1.64 1.65 3ifoA1 LEU 187 HD13 0.10 0.01 -0.39 -0.04 0.93 0.60 3ifoA1 LEU 187 HD23 0.12 0.02 -0.07 -0.04 0.89 0.92 3ifoA1 SER 188 H 0.23 0.30 0.24 -0.55 8.46 8.68 3ifoA1 SER 188 HA 0.16 0.21 1.04 -0.75 4.49 5.15 3ifoA1 SER 188 HB2 0.07 -0.04 -0.01 -0.04 3.95 3.94 3ifoA1 SER 188 HB3 0.20 0.03 -0.05 -0.04 3.93 4.07 3ifoA1 SER 189 H 0.26 0.54 0.39 -0.55 8.46 9.11 3ifoA1 SER 189 HA 0.31 0.30 1.01 -0.75 4.49 5.36 3ifoA1 SER 189 HB2 0.18 0.01 -0.05 -0.04 3.95 4.05 3ifoA1 SER 189 HB3 0.28 -0.10 0.06 -0.04 3.93 4.13 3ifoA1 SER 190 H 0.24 0.66 0.39 -0.55 8.46 9.21 3ifoA1 SER 190 HA 0.08 0.23 1.25 -0.75 4.49 5.30 3ifoA1 SER 190 HB2 0.03 0.13 0.13 -0.04 3.95 4.20 3ifoA1 SER 190 HB3 0.23 -0.07 -0.01 -0.04 3.93 4.04 3ifoA1 VAL 191 H -0.44 0.65 0.28 -0.55 8.24 8.17 3ifoA1 VAL 191 HA -0.43 0.35 0.79 -0.75 4.13 4.09 3ifoA1 VAL 191 HB -1.70 -0.02 -0.22 -0.04 2.12 0.15 3ifoA1 VAL 191 HG13 -1.52 -0.03 -0.17 -0.04 0.97 -0.78 3ifoA1 VAL 191 HG23 -0.50 0.02 -0.28 -0.04 0.95 0.14 3ifoA1 THR 192 H -0.25 0.44 0.20 -0.55 8.28 8.12 3ifoA1 THR 192 HA -0.20 0.29 1.13 -0.75 4.39 4.87 3ifoA1 THR 192 HB -0.10 -0.04 0.15 -0.04 4.32 4.29 3ifoA1 THR 192 HG23 -0.06 -0.02 -0.21 -0.04 1.22 0.88 3ifoA1 VAL 193 H -0.15 0.76 0.37 -0.55 8.24 8.67 3ifoA1 VAL 193 HA -0.08 0.17 0.84 -0.75 4.13 4.31 3ifoA1 VAL 193 HB -0.03 0.02 0.04 -0.04 2.12 2.11 3ifoA1 VAL 193 HG13 -0.16 -0.02 -0.36 -0.04 0.97 0.40 3ifoA1 VAL 193 HG23 -0.11 0.02 -0.19 -0.04 0.95 0.63 3ifoA1 PRO 194 HA 0.01 0.15 0.71 -0.51 4.44 4.80 3ifoA1 PRO 194 HB2 0.02 -0.10 0.09 -0.04 2.28 2.26 3ifoA1 PRO 194 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 3ifoA1 PRO 194 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 3ifoA1 PRO 194 HG3 -0.01 0.06 0.06 -0.04 2.03 2.11 3ifoA1 PRO 194 HD2 -0.00 0.10 0.21 -0.04 3.68 3.96 3ifoA1 PRO 194 HD3 -0.03 0.18 0.21 -0.04 3.65 3.98 3ifoA1 SER 195 H 0.04 0.67 0.35 -0.55 8.46 8.97 3ifoA1 SER 195 HA 0.16 0.11 0.41 -0.75 4.49 4.41 3ifoA1 SER 195 HB2 0.05 -0.05 0.07 -0.04 3.95 3.98 3ifoA1 SER 195 HB3 0.10 0.01 0.15 -0.04 3.93 4.15 3ifoA1 SER 196 H 0.05 0.00 -0.48 -0.55 8.46 7.49 3ifoA1 SER 196 HA 0.03 0.09 0.45 -0.75 4.49 4.30 3ifoA1 SER 196 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 3ifoA1 SER 196 HB3 0.03 -0.05 0.02 -0.04 3.93 3.89 3ifoA1 THR 197 H 0.08 0.55 -0.24 -0.55 8.28 8.13 3ifoA1 THR 197 HA 0.06 0.13 0.59 -0.75 4.39 4.42 3ifoA1 THR 197 HB 0.08 -0.02 0.04 -0.04 4.32 4.38 3ifoA1 THR 197 HG23 0.04 -0.03 -0.06 -0.04 1.22 1.12 3ifoA1 TRP 198 H 0.20 0.34 -0.26 -0.55 7.97 7.70 3ifoA1 TRP 198 HA 0.01 0.14 0.74 -0.75 4.62 4.76 3ifoA1 TRP 198 HB2 -0.01 -0.01 -0.27 -0.04 3.23 2.90 3ifoA1 TRP 198 HB3 -0.01 -0.02 -0.07 -0.04 3.23 3.09 3ifoA1 TRP 198 HD1 0.02 0.15 0.04 -0.04 7.22 7.40 3ifoA1 TRP 198 HE1 0.05 0.17 0.11 -0.04 10.20 10.49 3ifoA1 TRP 198 HE3 -0.00 -0.00 -0.24 -0.04 7.59 7.30 3ifoA1 TRP 198 HZ2 0.04 -0.01 -0.37 -0.04 7.44 7.06 3ifoA1 TRP 198 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.04 3ifoA1 TRP 198 HH2 0.02 -0.06 -0.11 -0.04 7.19 7.01 3ifoA1 PRO 199 HA -1.46 0.16 0.34 -0.51 4.44 2.97 3ifoA1 PRO 199 HB2 -0.55 0.03 -0.02 -0.04 2.28 1.69 3ifoA1 PRO 199 HB3 -1.43 0.04 0.11 -0.04 2.02 0.70 3ifoA1 PRO 199 HG2 -0.44 0.01 0.06 -0.04 2.03 1.61 3ifoA1 PRO 199 HG3 -1.04 0.01 0.05 -0.04 2.03 1.01 3ifoA1 PRO 199 HD2 -0.24 0.04 0.15 -0.04 3.68 3.58 3ifoA1 PRO 199 HD3 -0.21 0.21 0.61 -0.04 3.65 4.23 3ifoA1 SER 200 H -0.12 0.18 -0.31 -0.55 8.46 7.66 3ifoA1 SER 200 HA -0.09 -0.00 0.27 -0.75 4.49 3.91 3ifoA1 SER 200 HB2 -0.02 -0.03 -0.03 -0.04 3.95 3.83 3ifoA1 SER 200 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.84 3ifoA1 GLU 201 H 0.02 0.31 -0.46 -0.55 8.60 7.92 3ifoA1 GLU 201 HA 0.02 0.09 0.91 -0.75 4.29 4.56 3ifoA1 GLU 201 HB2 0.09 0.21 0.09 -0.04 2.09 2.44 3ifoA1 GLU 201 HB3 0.06 -0.09 0.09 -0.04 1.99 2.00 3ifoA1 GLU 201 HG2 0.03 -0.04 -0.18 -0.04 2.34 2.12 3ifoA1 GLU 201 HG3 0.04 -0.06 -0.02 -0.04 2.34 2.26 3ifoA1 THR 202 H 0.07 0.05 0.13 -0.55 8.28 7.99 3ifoA1 THR 202 HA 0.16 0.15 0.33 -0.75 4.39 4.27 3ifoA1 THR 202 HB 0.11 -0.02 -0.03 -0.04 4.32 4.34 3ifoA1 THR 202 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 3ifoA1 VAL 203 H 0.34 0.29 0.23 -0.55 8.24 8.55 3ifoA1 VAL 203 HA 0.21 0.12 0.90 -0.75 4.13 4.61 3ifoA1 VAL 203 HB 0.20 0.04 0.16 -0.04 2.12 2.47 3ifoA1 VAL 203 HG13 0.16 -0.02 -0.20 -0.04 0.97 0.86 3ifoA1 VAL 203 HG23 0.14 0.05 -0.18 -0.04 0.95 0.92 3ifoA1 THR 204 H 0.24 0.14 0.13 -0.55 8.28 8.24 3ifoA1 THR 204 HA 0.14 0.36 1.00 -0.75 4.39 5.13 3ifoA1 THR 204 HB 0.07 -0.16 0.00 -0.04 4.32 4.19 3ifoA1 THR 204 HG23 -0.01 0.02 -0.52 -0.04 1.22 0.66 3ifoA1 CYS 205 H -0.14 0.58 0.21 -0.55 8.50 8.60 3ifoA1 CYS 205 HA -0.90 0.21 1.15 -0.75 4.58 4.29 3ifoA1 CYS 205 HB2 -1.79 0.06 -0.00 -0.04 2.97 1.19 3ifoA1 CYS 205 HB3 -2.15 -0.01 -0.04 -0.04 2.97 0.73 3ifoA1 ASN 206 H -0.41 0.81 0.31 -0.55 8.53 8.70 3ifoA1 ASN 206 HA -0.16 0.21 0.96 -0.75 4.76 5.02 3ifoA1 ASN 206 HB2 -0.13 -0.08 0.08 -0.04 2.88 2.70 3ifoA1 ASN 206 HB3 -0.10 0.08 -0.05 -0.04 2.79 2.68 3ifoA1 ASN 206 HD21 -0.03 -0.06 -0.19 -0.04 7.03 6.71 3ifoA1 ASN 206 HD22 -0.07 0.12 -0.20 -0.04 7.74 7.54 3ifoA1 VAL 207 H -0.15 0.87 0.38 -0.55 8.24 8.80 3ifoA1 VAL 207 HA -0.17 0.34 1.10 -0.75 4.13 4.64 3ifoA1 VAL 207 HB -0.14 -0.02 0.10 -0.04 2.12 2.01 3ifoA1 VAL 207 HG13 -0.17 -0.00 -0.22 -0.04 0.97 0.54 3ifoA1 VAL 207 HG23 -0.21 -0.01 -0.23 -0.04 0.95 0.46 3ifoA1 ALA 208 H -0.11 0.63 0.36 -0.55 8.40 8.74 3ifoA1 ALA 208 HA -0.06 0.27 1.13 -0.75 4.34 4.93 3ifoA1 ALA 208 HB3 -0.06 -0.02 -0.02 -0.04 1.41 1.27 3ifoA1 HIS 209 H 0.01 0.77 0.17 -0.55 8.41 8.81 3ifoA1 HIS 209 HA -0.14 0.28 0.92 -0.75 4.63 4.94 3ifoA1 HIS 209 HB2 -0.18 0.00 -0.07 -0.04 3.26 2.97 3ifoA1 HIS 209 HB3 -0.08 -0.04 0.17 -0.04 3.20 3.21 3ifoA1 HIS 209 HD2 -0.15 0.23 -0.04 -0.04 6.97 6.97 3ifoA1 HIS 209 HE1 0.09 0.16 -0.25 -0.04 7.75 7.71 3ifoA1 PRO 210 HA -0.10 0.04 0.39 -0.51 4.44 4.26 3ifoA1 PRO 210 HB2 -0.13 0.06 0.04 -0.04 2.28 2.22 3ifoA1 PRO 210 HB3 -0.08 0.03 0.05 -0.04 2.02 1.97 3ifoA1 PRO 210 HG2 -0.07 0.07 -0.00 -0.04 2.03 1.98 3ifoA1 PRO 210 HG3 -0.07 0.01 -0.02 -0.04 2.03 1.91 3ifoA1 PRO 210 HD2 -0.10 0.36 0.14 -0.04 3.68 4.05 3ifoA1 PRO 210 HD3 -0.07 0.07 -0.38 -0.04 3.65 3.23 3ifoA1 ALA 211 H -0.45 0.23 -0.18 -0.55 8.40 7.46 3ifoA1 ALA 211 HA -0.16 0.06 0.37 -0.75 4.34 3.85 3ifoA1 ALA 211 HB3 -0.29 0.03 0.03 -0.04 1.41 1.13 3ifoA1 SER 212 H -0.48 0.25 -0.38 -0.55 8.46 7.31 3ifoA1 SER 212 HA -0.01 0.23 0.94 -0.75 4.49 4.90 3ifoA1 SER 212 HB2 0.12 0.01 0.08 -0.04 3.95 4.11 3ifoA1 SER 212 HB3 0.25 0.00 -0.17 -0.04 3.93 3.97 3ifoA1 SER 213 H -0.11 0.44 -0.23 -0.55 8.46 8.02 3ifoA1 SER 213 HA -0.05 -0.01 0.31 -0.75 4.49 3.98 3ifoA1 SER 213 HB2 -0.01 0.16 -0.13 -0.04 3.95 3.93 3ifoA1 SER 213 HB3 -0.02 -0.08 0.20 -0.04 3.93 3.99 3ifoA1 THR 214 H -0.00 0.27 -0.26 -0.55 8.28 7.74 3ifoA1 THR 214 HA -0.01 0.28 1.22 -0.75 4.39 5.13 3ifoA1 THR 214 HB 0.00 0.01 0.06 -0.04 4.32 4.35 3ifoA1 THR 214 HG23 0.05 0.01 -0.15 -0.04 1.22 1.08 3ifoA1 LYS 215 H -0.02 0.28 0.20 -0.55 8.42 8.33 3ifoA1 LYS 215 HA -0.05 0.28 0.94 -0.75 4.32 4.74 3ifoA1 LYS 215 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 3ifoA1 LYS 215 HB3 -0.04 -0.01 -0.07 -0.04 1.79 1.63 3ifoA1 LYS 215 HG2 -0.05 0.00 -0.03 -0.04 1.46 1.35 3ifoA1 LYS 215 HG3 -0.03 -0.01 -0.40 -0.04 1.46 0.98 3ifoA1 LYS 215 HD2 -0.03 -0.00 -0.09 -0.04 1.69 1.53 3ifoA1 LYS 215 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.47 3ifoA1 LYS 215 HE2 -0.03 -0.02 -0.11 -0.04 2.99 2.79 3ifoA1 LYS 215 HE3 -0.03 0.03 -0.15 -0.04 2.99 2.79 3ifoA1 VAL 216 H -0.07 0.72 0.32 -0.55 8.24 8.65 3ifoA1 VAL 216 HA -0.05 0.18 0.93 -0.75 4.13 4.44 3ifoA1 VAL 216 HB -0.10 -0.05 0.04 -0.04 2.12 1.98 3ifoA1 VAL 216 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.75 3ifoA1 VAL 216 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.67 3ifoA1 ASP 217 H -0.04 0.24 0.08 -0.55 8.40 8.13 3ifoA1 ASP 217 HA -0.09 0.31 1.08 -0.75 4.63 5.18 3ifoA1 ASP 217 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 3ifoA1 ASP 217 HB3 -0.03 -0.03 -0.07 -0.04 2.70 2.53 3ifoA1 LYS 218 H -0.10 0.49 0.15 -0.55 8.42 8.41 3ifoA1 LYS 218 HA -0.00 0.14 0.81 -0.75 4.32 4.52 3ifoA1 LYS 218 HB2 -0.07 -0.04 0.07 -0.04 1.87 1.79 3ifoA1 LYS 218 HB3 0.02 0.05 -0.14 -0.04 1.79 1.69 3ifoA1 LYS 218 HG2 -0.05 -0.07 -0.14 -0.04 1.46 1.15 3ifoA1 LYS 218 HG3 -0.02 0.03 -0.24 -0.04 1.46 1.19 3ifoA1 LYS 218 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 3ifoA1 LYS 218 HD3 0.01 -0.01 0.07 -0.04 1.68 1.71 3ifoA1 LYS 218 HE2 -0.03 -0.09 -0.01 -0.04 2.99 2.82 3ifoA1 LYS 218 HE3 -0.02 0.27 0.11 -0.04 2.99 3.31 3ifoA1 LYS 219 H 0.05 0.19 0.19 -0.55 8.42 8.29 3ifoA1 LYS 219 HA 0.12 0.09 0.72 -0.75 4.32 4.50 3ifoA1 LYS 219 HB2 0.07 -0.03 0.07 -0.04 1.87 1.95 3ifoA1 LYS 219 HB3 0.08 -0.01 0.10 -0.04 1.79 1.93 3ifoA1 LYS 219 HG2 0.15 0.12 -0.25 -0.04 1.46 1.43 3ifoA1 LYS 219 HG3 0.13 -0.05 -0.04 -0.04 1.46 1.47 3ifoA1 LYS 219 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 3ifoA1 LYS 219 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.65 3ifoA1 LYS 219 HE2 0.07 0.08 -0.05 -0.04 2.99 3.05 3ifoA1 LYS 219 HE3 0.07 -0.07 -0.03 -0.04 2.99 2.93 3ifoA1 ILE 220 H 0.24 0.70 0.41 -0.55 8.25 9.04 3ifoA1 ILE 220 HA 0.20 0.06 0.76 -0.75 4.18 4.44 3ifoA1 ILE 220 HB 0.26 -0.02 0.19 -0.04 1.89 2.27 3ifoA1 ILE 220 HG12 0.33 0.09 0.04 -0.04 1.49 1.90 3ifoA1 ILE 220 HG13 0.29 -0.06 -0.02 -0.04 1.21 1.39 3ifoA1 ILE 220 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.82 3ifoA1 ILE 220 HD13 0.21 -0.02 -0.07 -0.04 0.88 0.96 3ifoA1 VAL 221 H 0.22 0.22 0.14 -0.55 8.24 8.26 3ifoA1 VAL 221 HA 0.24 0.22 0.99 -0.75 4.13 4.83 3ifoA1 VAL 221 HB 0.06 0.02 0.04 -0.04 2.12 2.20 3ifoA1 VAL 221 HG13 0.10 0.02 -0.25 -0.04 0.97 0.81 3ifoA1 VAL 221 HG23 0.09 0.03 -0.03 -0.04 0.95 1.00 3ifoA1 PRO 222 HA 0.40 0.06 0.22 -0.51 4.44 4.61 3ifoA1 PRO 222 HB2 -0.05 0.00 -0.04 -0.04 2.28 2.15 3ifoA1 PRO 222 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 3ifoA1 PRO 222 HG2 -0.35 0.03 0.07 -0.04 2.03 1.74 3ifoA1 PRO 222 HG3 -0.94 0.05 0.08 -0.04 2.03 1.18 3ifoA1 PRO 222 HD2 -0.07 0.09 0.15 -0.04 3.68 3.81 3ifoA1 PRO 222 HD3 -0.14 0.20 0.26 -0.04 3.65 3.93 3ifoA1 ARG 223 H 0.15 0.24 0.02 -0.55 8.46 8.31 3ifoA1 ARG 223 HA 0.07 0.03 0.18 -0.75 4.34 3.86 3ifoA1 ARG 223 HB2 0.05 0.38 0.24 -0.04 1.90 2.54 3ifoA1 ARG 223 HB3 0.04 -0.04 0.10 -0.04 1.80 1.86 3ifoA1 ARG 223 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.61 3ifoA1 ARG 223 HG3 0.03 -0.07 -0.30 -0.04 1.67 1.29 3ifoA1 ARG 223 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 3ifoA1 ARG 223 HD3 0.01 0.03 -0.09 -0.04 3.22 3.14