============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 10 0.840 27.983 39.299 38.567 -99.200 -91.000 TYR 12 0.840 23.831 34.600 47.973 -99.200 -91.000 PHE 19 1.000 30.800 31.037 38.818 -99.200 -91.000 HIS 23 0.900 27.364 20.806 29.017 -99.200 -91.000 HIS 36 0.900 40.411 37.165 21.579 -99.200 -91.000 TRP 38 1.040 39.364 43.687 21.655 -99.200 -91.000 TRP6 38 1.020 40.832 42.941 19.966 -99.200 -91.000 PHE 50 1.000 16.327 36.029 31.376 -99.200 -91.000 TYR 69 0.840 34.927 37.779 21.897 -99.200 -91.000 TYR 72 0.840 29.325 31.888 28.591 -99.200 -91.000 TYR 97 0.840 31.854 29.811 15.082 -99.200 -91.000 HIS 111 0.900 24.081 18.613 16.205 -99.200 -91.000 PHE 115 1.000 30.738 32.539 12.337 -99.200 -91.000 HIS 134 0.900 8.508 38.789 5.410 -99.200 -91.000 TYR 137 0.840 15.136 33.088 11.778 -99.200 -91.000 PHE 139 1.000 16.444 34.273 21.976 -99.200 -91.000 PHE 141 1.000 21.799 37.595 23.108 -99.200 -91.000 TYR 149 0.840 22.054 46.494 19.530 -99.200 -91.000 TYR 152 0.840 21.908 44.789 13.184 -99.200 -91.000 HIS 153 0.900 12.521 46.542 16.742 -99.200 -91.000 TYR 168 0.840 16.752 44.703 19.645 -99.200 -91.000 TRP 173 1.040 27.363 51.803 26.362 -99.200 -91.000 TRP6 173 1.020 28.339 49.910 25.349 -99.200 -91.000 TYR 188 0.840 34.466 50.799 25.180 -99.200 -91.000 TYR 191 0.840 30.400 55.944 17.817 -99.200 -91.000 TYR 192 0.840 29.485 51.342 19.651 -99.200 -91.000 PHE 195 1.000 24.878 55.731 17.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1susA1 LYS 21 HA -0.01 -0.09 0.14 -0.75 4.32 3.61 1susA1 LYS 21 HB2 -0.05 0.02 -0.01 -0.04 1.87 1.80 1susA1 LYS 21 HB3 -0.04 -0.07 0.15 -0.04 1.79 1.79 1susA1 LYS 21 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1susA1 LYS 21 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1susA1 LYS 21 HD2 -0.03 0.02 0.02 -0.04 1.69 1.66 1susA1 LYS 21 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 1susA1 LYS 21 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 1susA1 LYS 21 HE3 -0.02 0.03 0.02 -0.04 2.99 2.99 1susA1 SER 22 H -0.09 0.25 0.12 -0.55 8.46 8.20 1susA1 SER 22 HA -0.19 0.18 0.59 -0.75 4.49 4.31 1susA1 SER 22 HB2 -0.50 -0.14 0.17 -0.04 3.95 3.44 1susA1 SER 22 HB3 -0.80 0.11 -0.04 -0.04 3.93 3.17 1susA1 LEU 23 H -0.15 0.17 0.15 -0.55 8.37 8.00 1susA1 LEU 23 HA -0.05 0.21 0.63 -0.75 4.35 4.39 1susA1 LEU 23 HB2 -0.04 0.08 0.06 -0.04 1.64 1.69 1susA1 LEU 23 HB3 -0.02 0.02 0.08 -0.04 1.64 1.68 1susA1 LEU 23 HG -0.04 0.03 -0.00 -0.04 1.64 1.59 1susA1 LEU 23 HD13 0.01 -0.00 -0.32 -0.04 0.93 0.58 1susA1 LEU 23 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.68 1susA1 LEU 24 H -0.09 -0.09 -0.21 -0.55 8.37 7.44 1susA1 LEU 24 HA -0.00 0.17 0.47 -0.75 4.35 4.24 1susA1 LEU 24 HB2 0.03 -0.02 -0.02 -0.04 1.64 1.59 1susA1 LEU 24 HB3 0.04 -0.12 0.15 -0.04 1.64 1.67 1susA1 LEU 24 HG -0.03 -0.07 0.03 -0.04 1.64 1.53 1susA1 LEU 24 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.00 1susA1 LEU 24 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 1susA1 GLN 25 H 0.02 0.06 0.14 -0.55 8.47 8.15 1susA1 GLN 25 HA 0.00 0.26 0.62 -0.75 4.36 4.48 1susA1 GLN 25 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 1susA1 GLN 25 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 1susA1 GLN 25 HG2 0.02 -0.09 0.16 -0.04 2.40 2.45 1susA1 GLN 25 HG3 0.02 -0.05 -0.02 -0.04 2.39 2.30 1susA1 GLN 25 HE21 0.01 0.05 0.01 -0.04 6.97 7.00 1susA1 GLN 25 HE22 0.02 -0.06 0.02 -0.04 7.69 7.63 1susA1 SER 26 H 0.04 0.06 0.05 -0.55 8.46 8.05 1susA1 SER 26 HA 0.03 0.34 0.91 -0.75 4.49 5.02 1susA1 SER 26 HB2 0.03 0.00 0.11 -0.04 3.95 4.06 1susA1 SER 26 HB3 0.02 0.19 -0.12 -0.04 3.93 3.97 1susA1 ASP 27 H 0.05 0.32 0.14 -0.55 8.40 8.36 1susA1 ASP 27 HA 0.14 0.08 0.38 -0.75 4.63 4.47 1susA1 ASP 27 HB2 0.07 0.03 0.05 -0.04 2.71 2.82 1susA1 ASP 27 HB3 0.11 0.06 0.09 -0.04 2.70 2.92 1susA1 ALA 28 H 0.07 0.06 -0.31 -0.55 8.40 7.67 1susA1 ALA 28 HA 0.08 0.15 0.47 -0.75 4.34 4.28 1susA1 ALA 28 HB3 0.04 0.04 0.02 -0.04 1.41 1.47 1susA1 LEU 29 H 0.08 0.09 -0.20 -0.55 8.37 7.79 1susA1 LEU 29 HA 0.11 0.12 0.39 -0.75 4.35 4.22 1susA1 LEU 29 HB2 0.06 -0.06 0.15 -0.04 1.64 1.76 1susA1 LEU 29 HB3 0.10 0.01 0.09 -0.04 1.64 1.80 1susA1 LEU 29 HG 0.05 0.05 0.04 -0.04 1.64 1.74 1susA1 LEU 29 HD13 0.05 -0.00 0.04 -0.04 0.93 0.97 1susA1 LEU 29 HD23 0.14 0.01 -0.03 -0.04 0.89 0.97 1susA1 TYR 30 H 0.21 0.37 -0.19 -0.55 8.29 8.13 1susA1 TYR 30 HA 0.03 0.04 0.36 -0.75 4.56 4.24 1susA1 TYR 30 HB2 0.03 -0.04 0.07 -0.04 3.06 3.07 1susA1 TYR 30 HB3 0.03 0.13 0.12 -0.04 2.98 3.23 1susA1 TYR 30 HD2 0.02 0.04 0.01 -0.04 7.15 7.18 1susA1 TYR 30 HE2 0.02 -0.01 0.00 -0.04 6.85 6.83 1susA1 GLN 31 H 0.10 0.52 -0.17 -0.55 8.47 8.37 1susA1 GLN 31 HA -0.21 -0.04 0.41 -0.75 4.36 3.77 1susA1 GLN 31 HB2 0.07 0.08 0.21 -0.04 2.15 2.48 1susA1 GLN 31 HB3 0.05 -0.02 0.01 -0.04 2.02 2.02 1susA1 GLN 31 HG2 0.10 0.22 0.17 -0.04 2.40 2.85 1susA1 GLN 31 HG3 0.07 -0.03 0.02 -0.04 2.39 2.41 1susA1 GLN 31 HE21 0.10 0.00 0.00 -0.04 6.97 7.04 1susA1 GLN 31 HE22 0.14 0.02 0.01 -0.04 7.69 7.82 1susA1 TYR 32 H 0.15 0.65 -0.18 -0.55 8.29 8.36 1susA1 TYR 32 HA -0.02 -0.00 0.36 -0.75 4.56 4.15 1susA1 TYR 32 HB2 0.00 -0.01 0.11 -0.04 3.06 3.12 1susA1 TYR 32 HB3 -0.00 0.18 0.17 -0.04 2.98 3.28 1susA1 TYR 32 HD2 0.00 -0.00 -0.01 -0.04 7.15 7.10 1susA1 TYR 32 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1susA1 ILE 33 H -0.04 0.42 -0.32 -0.55 8.25 7.77 1susA1 ILE 33 HA -0.32 0.05 0.41 -0.75 4.18 3.57 1susA1 ILE 33 HB -0.12 0.19 0.22 -0.04 1.89 2.14 1susA1 ILE 33 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 1susA1 ILE 33 HG13 0.08 0.24 0.11 -0.04 1.21 1.60 1susA1 ILE 33 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.68 1susA1 ILE 33 HD13 0.08 -0.04 -0.01 -0.04 0.88 0.87 1susA1 LEU 34 H -0.34 0.42 -0.01 -0.55 8.37 7.88 1susA1 LEU 34 HA -0.56 -0.04 0.45 -0.75 4.35 3.45 1susA1 LEU 34 HB2 -0.38 0.15 0.26 -0.04 1.64 1.63 1susA1 LEU 34 HB3 -1.31 -0.04 0.03 -0.04 1.64 0.28 1susA1 LEU 34 HG -0.78 0.12 0.05 -0.04 1.64 0.99 1susA1 LEU 34 HD13 -0.60 -0.01 -0.03 -0.04 0.93 0.25 1susA1 LEU 34 HD23 -0.46 -0.04 0.03 -0.04 0.89 0.37 1susA1 GLU 35 H -0.16 0.81 0.07 -0.55 8.60 8.77 1susA1 GLU 35 HA 0.18 -0.01 0.41 -0.75 4.29 4.12 1susA1 GLU 35 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 1susA1 GLU 35 HB3 0.07 -0.00 0.01 -0.04 1.99 2.03 1susA1 GLU 35 HG2 0.16 -0.06 0.05 -0.04 2.34 2.45 1susA1 GLU 35 HG3 0.09 -0.04 -0.06 -0.04 2.34 2.29 1susA1 THR 36 H -0.25 0.36 -0.27 -0.55 8.28 7.57 1susA1 THR 36 HA -0.08 0.19 0.93 -0.75 4.39 4.68 1susA1 THR 36 HB -0.16 -0.04 0.07 -0.04 4.32 4.15 1susA1 THR 36 HG23 -0.24 0.04 0.01 -0.04 1.22 0.99 1susA1 SER 37 H -0.23 0.50 0.09 -0.55 8.46 8.27 1susA1 SER 37 HA -0.10 0.25 1.06 -0.75 4.49 4.95 1susA1 SER 37 HB2 -0.16 0.11 0.15 -0.04 3.95 4.02 1susA1 SER 37 HB3 -0.09 -0.05 0.09 -0.04 3.93 3.83 1susA1 VAL 38 H -0.24 0.29 0.09 -0.55 8.24 7.83 1susA1 VAL 38 HA -0.08 0.32 1.14 -0.75 4.13 4.75 1susA1 VAL 38 HB -0.58 -0.10 0.15 -0.04 2.12 1.55 1susA1 VAL 38 HG13 -0.06 -0.06 -0.25 -0.04 0.97 0.56 1susA1 VAL 38 HG23 -0.21 0.01 -0.18 -0.04 0.95 0.53 1susA1 PHE 39 H -0.52 0.37 0.15 -0.55 8.34 7.79 1susA1 PHE 39 HA 0.01 -0.09 0.23 -0.75 4.62 4.02 1susA1 PHE 39 HB2 -0.02 0.12 0.03 -0.04 3.15 3.25 1susA1 PHE 39 HB3 -0.00 -0.06 -0.04 -0.04 3.06 2.91 1susA1 PHE 39 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.16 1susA1 PHE 39 HE2 -0.03 -0.04 -0.04 -0.04 7.38 7.23 1susA1 PHE 39 HZ -0.05 -0.03 -0.02 -0.04 7.32 7.18 1susA1 PRO 40 HA 0.06 -0.06 0.46 -0.51 4.44 4.39 1susA1 PRO 40 HB2 0.01 0.09 -0.13 -0.04 2.28 2.21 1susA1 PRO 40 HB3 0.03 -0.05 0.01 -0.04 2.02 1.97 1susA1 PRO 40 HG2 0.01 0.16 -0.03 -0.04 2.03 2.13 1susA1 PRO 40 HG3 0.07 -0.04 -0.01 -0.04 2.03 2.01 1susA1 PRO 40 HD2 -0.01 0.08 -0.53 -0.04 3.68 3.17 1susA1 PRO 40 HD3 0.10 0.02 -0.04 -0.04 3.65 3.69 1susA1 ARG 41 H 0.02 0.02 0.09 -0.55 8.46 8.05 1susA1 ARG 41 HA 0.01 -0.08 0.35 -0.75 4.34 3.86 1susA1 ARG 41 HB2 0.00 0.32 0.22 -0.04 1.90 2.40 1susA1 ARG 41 HB3 0.00 -0.06 0.13 -0.04 1.80 1.84 1susA1 ARG 41 HG2 -0.00 -0.04 -0.02 -0.04 1.67 1.57 1susA1 ARG 41 HG3 0.00 -0.11 -0.30 -0.04 1.67 1.22 1susA1 ARG 41 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.06 1susA1 ARG 41 HD3 -0.01 0.13 -0.08 -0.04 3.22 3.22 1susA1 GLU 42 H 0.04 0.03 -0.14 -0.55 8.60 7.98 1susA1 GLU 42 HA 0.06 0.21 0.60 -0.75 4.29 4.41 1susA1 GLU 42 HB2 0.10 -0.13 0.04 -0.04 2.09 2.06 1susA1 GLU 42 HB3 0.09 0.60 -0.36 -0.04 1.99 2.28 1susA1 GLU 42 HG2 0.14 0.44 0.00 -0.04 2.34 2.89 1susA1 GLU 42 HG3 0.12 -0.24 0.06 -0.04 2.34 2.23 1susA1 HIS 43 H 0.04 0.23 -0.07 -0.55 8.41 8.06 1susA1 HIS 43 HA 0.00 0.12 0.42 -0.75 4.63 4.41 1susA1 HIS 43 HB2 -0.01 0.12 -0.15 -0.04 3.26 3.18 1susA1 HIS 43 HB3 -0.00 -0.26 0.17 -0.04 3.20 3.06 1susA1 HIS 43 HD2 -0.02 0.11 0.00 -0.04 6.97 7.02 1susA1 HIS 43 HE1 -0.00 0.07 -0.01 -0.04 7.75 7.76 1susA1 GLU 44 H 0.19 0.26 0.39 -0.55 8.60 8.89 1susA1 GLU 44 HA 0.08 0.05 0.33 -0.75 4.29 3.99 1susA1 GLU 44 HB2 0.04 -0.04 0.12 -0.04 2.09 2.17 1susA1 GLU 44 HB3 0.00 0.33 0.55 -0.04 1.99 2.83 1susA1 GLU 44 HG2 0.02 0.14 -0.14 -0.04 2.34 2.33 1susA1 GLU 44 HG3 0.16 -0.07 -0.21 -0.04 2.34 2.18 1susA1 ALA 45 H 0.46 0.29 -0.07 -0.55 8.40 8.53 1susA1 ALA 45 HA 0.06 0.10 0.39 -0.75 4.34 4.14 1susA1 ALA 45 HB3 -0.07 0.06 -0.00 -0.04 1.41 1.36 1susA1 MET 46 H 0.08 0.04 -0.22 -0.55 8.47 7.82 1susA1 MET 46 HA 0.04 0.06 0.36 -0.75 4.52 4.23 1susA1 MET 46 HB2 0.14 0.09 0.06 -0.04 2.15 2.39 1susA1 MET 46 HB3 0.13 0.00 -0.03 -0.04 2.03 2.09 1susA1 MET 46 HG2 0.02 -0.13 0.01 -0.04 2.63 2.48 1susA1 MET 46 HG3 0.01 0.12 -0.07 -0.04 2.56 2.57 1susA1 MET 46 HE3 -0.67 0.01 -0.05 -0.04 2.10 1.34 1susA1 LYS 47 H 0.11 0.02 -0.17 -0.55 8.42 7.83 1susA1 LYS 47 HA 0.10 0.02 0.32 -0.75 4.32 4.00 1susA1 LYS 47 HB2 0.07 -0.04 0.15 -0.04 1.87 2.01 1susA1 LYS 47 HB3 0.05 0.13 0.12 -0.04 1.79 2.04 1susA1 LYS 47 HG2 -0.00 -0.00 -0.05 -0.04 1.46 1.36 1susA1 LYS 47 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 1susA1 LYS 47 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1susA1 LYS 47 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 1susA1 LYS 47 HE2 0.04 -0.07 0.01 -0.04 2.99 2.93 1susA1 LYS 47 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1susA1 GLU 48 H 0.06 0.74 -0.13 -0.55 8.60 8.72 1susA1 GLU 48 HA 0.03 0.03 0.38 -0.75 4.29 3.98 1susA1 GLU 48 HB2 0.04 0.05 0.21 -0.04 2.09 2.36 1susA1 GLU 48 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.94 1susA1 GLU 48 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 1susA1 GLU 48 HG3 0.03 0.04 -0.02 -0.04 2.34 2.35 1susA1 LEU 49 H 0.06 0.67 0.02 -0.55 8.37 8.58 1susA1 LEU 49 HA 0.03 -0.01 0.44 -0.75 4.35 4.06 1susA1 LEU 49 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 1susA1 LEU 49 HB3 0.14 0.08 0.13 -0.04 1.64 1.95 1susA1 LEU 49 HG 0.15 -0.08 -0.23 -0.04 1.64 1.45 1susA1 LEU 49 HD13 -0.00 0.05 0.06 -0.04 0.93 0.99 1susA1 LEU 49 HD23 0.06 -0.05 -0.29 -0.04 0.89 0.57 1susA1 ARG 50 H 0.15 0.82 -0.21 -0.55 8.46 8.67 1susA1 ARG 50 HA 0.02 -0.06 0.39 -0.75 4.34 3.93 1susA1 ARG 50 HB2 0.17 -0.01 0.03 -0.04 1.90 2.05 1susA1 ARG 50 HB3 0.08 0.16 0.07 -0.04 1.80 2.06 1susA1 ARG 50 HG2 -0.00 0.03 -0.09 -0.04 1.67 1.57 1susA1 ARG 50 HG3 -0.10 -0.04 0.05 -0.04 1.67 1.54 1susA1 ARG 50 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 1susA1 ARG 50 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.02 1susA1 GLU 51 H 0.04 0.47 -0.41 -0.55 8.60 8.15 1susA1 GLU 51 HA 0.01 0.02 0.54 -0.75 4.29 4.11 1susA1 GLU 51 HB2 0.02 0.28 0.30 -0.04 2.09 2.64 1susA1 GLU 51 HB3 0.01 -0.07 -0.02 -0.04 1.99 1.87 1susA1 GLU 51 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1susA1 GLU 51 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1susA1 VAL 52 H 0.02 0.47 0.10 -0.55 8.24 8.28 1susA1 VAL 52 HA 0.01 0.04 0.45 -0.75 4.13 3.88 1susA1 VAL 52 HB 0.00 0.04 0.20 -0.04 2.12 2.33 1susA1 VAL 52 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 1susA1 VAL 52 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 1susA1 THR 53 H 0.02 0.62 -0.14 -0.55 8.28 8.23 1susA1 THR 53 HA 0.01 -0.05 0.35 -0.75 4.39 3.96 1susA1 THR 53 HB 0.02 0.16 0.08 -0.04 4.32 4.54 1susA1 THR 53 HG23 0.10 -0.03 -0.11 -0.04 1.22 1.14 1susA1 ALA 54 H 0.03 0.34 -0.40 -0.55 8.40 7.82 1susA1 ALA 54 HA 0.05 -0.01 0.38 -0.75 4.34 4.01 1susA1 ALA 54 HB3 0.02 0.06 0.12 -0.04 1.41 1.57 1susA1 LYS 55 H 0.04 0.36 -0.44 -0.55 8.42 7.83 1susA1 LYS 55 HA 0.01 0.05 0.49 -0.75 4.32 4.11 1susA1 LYS 55 HB2 0.01 -0.00 0.10 -0.04 1.87 1.93 1susA1 LYS 55 HB3 0.03 0.16 0.11 -0.04 1.79 2.05 1susA1 LYS 55 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.49 1susA1 LYS 55 HG3 0.00 -0.03 0.04 -0.04 1.46 1.42 1susA1 LYS 55 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 1susA1 LYS 55 HD3 -0.01 0.00 -0.30 -0.04 1.68 1.34 1susA1 LYS 55 HE2 -0.03 -0.00 0.04 -0.04 2.99 2.95 1susA1 LYS 55 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1susA1 HIS 56 H 0.15 0.40 -0.26 -0.55 8.41 8.16 1susA1 HIS 56 HA 0.00 0.11 0.60 -0.75 4.63 4.59 1susA1 HIS 56 HB2 0.04 0.05 0.10 -0.04 3.26 3.41 1susA1 HIS 56 HB3 0.14 0.01 0.07 -0.04 3.20 3.38 1susA1 HIS 56 HD2 0.07 0.07 0.00 -0.04 6.97 7.07 1susA1 HIS 56 HE1 0.84 -0.04 0.01 -0.04 7.75 8.51 1susA1 PRO 57 HA -0.30 0.17 0.45 -0.51 4.44 4.25 1susA1 PRO 57 HB2 -1.38 -0.09 0.11 -0.04 2.28 0.88 1susA1 PRO 57 HB3 -0.86 0.05 0.10 -0.04 2.02 1.27 1susA1 PRO 57 HG2 -0.57 0.01 0.11 -0.04 2.03 1.54 1susA1 PRO 57 HG3 -0.40 0.13 0.13 -0.04 2.03 1.84 1susA1 PRO 57 HD2 -1.65 -0.02 0.21 -0.04 3.68 2.18 1susA1 PRO 57 HD3 -0.54 0.24 0.29 -0.04 3.65 3.60 1susA1 TRP 58 H 0.51 0.09 -0.10 -0.55 7.97 7.92 1susA1 TRP 58 HA 0.04 0.24 0.78 -0.75 4.62 4.93 1susA1 TRP 58 HB2 0.14 -0.03 0.07 -0.04 3.23 3.36 1susA1 TRP 58 HB3 -0.15 -0.02 0.18 -0.04 3.23 3.20 1susA1 TRP 58 HD1 -0.07 0.02 0.01 -0.04 7.22 7.14 1susA1 TRP 58 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.12 1susA1 TRP 58 HE3 0.41 -0.04 0.02 -0.04 7.59 7.94 1susA1 TRP 58 HZ2 -0.00 0.03 -0.01 -0.04 7.44 7.42 1susA1 TRP 58 HZ3 0.10 0.00 0.01 -0.04 7.13 7.20 1susA1 TRP 58 HH2 0.02 0.03 0.01 -0.04 7.19 7.21 1susA1 ASN 59 H 0.24 0.51 -0.59 -0.55 8.53 8.14 1susA1 ASN 59 HA 0.40 -0.09 0.25 -0.75 4.76 4.57 1susA1 ASN 59 HB2 0.13 -0.09 -0.04 -0.04 2.88 2.84 1susA1 ASN 59 HB3 0.19 0.34 0.10 -0.04 2.79 3.38 1susA1 ASN 59 HD21 0.01 -0.11 0.01 -0.04 7.03 6.90 1susA1 ASN 59 HD22 0.06 0.87 0.12 -0.04 7.74 8.75 1susA1 ILE 60 H 0.12 0.07 -0.76 -0.55 8.25 7.13 1susA1 ILE 60 HA 0.07 0.10 0.35 -0.75 4.18 3.96 1susA1 ILE 60 HB 0.06 0.02 0.06 -0.04 1.89 1.99 1susA1 ILE 60 HG12 0.06 -0.00 0.05 -0.04 1.49 1.55 1susA1 ILE 60 HG13 0.05 0.05 0.09 -0.04 1.21 1.35 1susA1 ILE 60 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.85 1susA1 ILE 60 HD13 0.07 -0.01 0.01 -0.04 0.88 0.90 1susA1 MET 61 H 0.06 0.47 -0.31 -0.55 8.47 8.14 1susA1 MET 61 HA 0.06 0.12 0.58 -0.75 4.52 4.53 1susA1 MET 61 HB2 -0.46 -0.01 -0.01 -0.04 2.15 1.62 1susA1 MET 61 HB3 -0.13 -0.06 0.01 -0.04 2.03 1.82 1susA1 MET 61 HG2 0.01 0.01 -0.08 -0.04 2.63 2.53 1susA1 MET 61 HG3 -0.01 0.12 0.07 -0.04 2.56 2.69 1susA1 MET 61 HE3 -0.63 -0.02 -0.03 -0.04 2.10 1.39 1susA1 THR 62 H 0.21 0.28 -0.19 -0.55 8.28 8.03 1susA1 THR 62 HA 0.31 -0.08 0.38 -0.75 4.39 4.25 1susA1 THR 62 HB 0.24 -0.06 0.08 -0.04 4.32 4.54 1susA1 THR 62 HG23 0.04 0.12 -0.13 -0.04 1.22 1.21 1susA1 THR 63 H 0.22 -0.04 0.16 -0.55 8.28 8.08 1susA1 THR 63 HA 0.15 0.18 0.71 -0.75 4.39 4.69 1susA1 THR 63 HB 0.26 -0.07 0.07 -0.04 4.32 4.53 1susA1 THR 63 HG23 0.31 0.02 0.02 -0.04 1.22 1.53 1susA1 SER 64 H 0.14 0.05 0.13 -0.55 8.46 8.23 1susA1 SER 64 HA 0.04 0.22 0.42 -0.75 4.49 4.41 1susA1 SER 64 HB2 0.23 -0.06 0.13 -0.04 3.95 4.21 1susA1 SER 64 HB3 0.14 0.20 0.14 -0.04 3.93 4.37 1susA1 ALA 65 H 0.11 0.23 0.15 -0.55 8.40 8.33 1susA1 ALA 65 HA 0.35 0.14 0.39 -0.75 4.34 4.46 1susA1 ALA 65 HB3 0.12 0.05 0.05 -0.04 1.41 1.59 1susA1 ASP 66 H 0.09 0.09 -0.09 -0.55 8.40 7.94 1susA1 ASP 66 HA 0.02 0.22 0.38 -0.75 4.63 4.49 1susA1 ASP 66 HB2 0.08 0.08 -0.00 -0.04 2.71 2.83 1susA1 ASP 66 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 1susA1 GLU 67 H 0.16 0.08 -0.43 -0.55 8.60 7.86 1susA1 GLU 67 HA 0.19 0.12 0.52 -0.75 4.29 4.36 1susA1 GLU 67 HB2 0.15 -0.07 -0.06 -0.04 2.09 2.07 1susA1 GLU 67 HB3 0.18 0.04 0.03 -0.04 1.99 2.20 1susA1 GLU 67 HG2 0.20 0.06 -0.26 -0.04 2.34 2.29 1susA1 GLU 67 HG3 0.20 0.00 -0.04 -0.04 2.34 2.46 1susA1 GLY 68 H 0.20 0.37 -0.24 -0.55 8.43 8.21 1susA1 GLY 68 HA2 0.03 0.05 0.49 -0.51 4.01 4.07 1susA1 GLY 68 HA3 0.11 0.08 0.22 -0.51 4.01 3.92 1susA1 GLN 69 H 0.09 0.29 -0.36 -0.55 8.47 7.95 1susA1 GLN 69 HA -0.01 0.11 0.47 -0.75 4.36 4.18 1susA1 GLN 69 HB2 0.04 0.10 0.13 -0.04 2.15 2.38 1susA1 GLN 69 HB3 0.05 0.05 0.03 -0.04 2.02 2.12 1susA1 GLN 69 HG2 -0.00 -0.05 0.09 -0.04 2.40 2.40 1susA1 GLN 69 HG3 0.00 0.07 0.06 -0.04 2.39 2.48 1susA1 GLN 69 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 1susA1 GLN 69 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.63 1susA1 PHE 70 H 0.18 0.25 -0.23 -0.55 8.34 7.99 1susA1 PHE 70 HA -0.02 0.10 0.44 -0.75 4.62 4.38 1susA1 PHE 70 HB2 0.01 0.03 0.09 -0.04 3.15 3.24 1susA1 PHE 70 HB3 0.01 -0.00 0.12 -0.04 3.06 3.15 1susA1 PHE 70 HD2 0.01 0.01 -0.06 -0.04 7.28 7.20 1susA1 PHE 70 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 1susA1 PHE 70 HZ 0.02 0.04 -0.06 -0.04 7.32 7.29 1susA1 LEU 71 H -0.02 0.44 -0.27 -0.55 8.37 7.96 1susA1 LEU 71 HA -0.46 0.00 0.33 -0.75 4.35 3.47 1susA1 LEU 71 HB2 -0.17 0.07 0.08 -0.04 1.64 1.59 1susA1 LEU 71 HB3 -0.32 0.01 -0.09 -0.04 1.64 1.20 1susA1 LEU 71 HG -0.06 0.15 0.04 -0.04 1.64 1.74 1susA1 LEU 71 HD13 -0.53 -0.03 -0.07 -0.04 0.93 0.26 1susA1 LEU 71 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 1susA1 SER 72 H -0.15 0.43 -0.39 -0.55 8.46 7.81 1susA1 SER 72 HA -0.19 0.05 0.30 -0.75 4.49 3.89 1susA1 SER 72 HB2 -0.09 0.08 0.18 -0.04 3.95 4.08 1susA1 SER 72 HB3 -0.09 0.01 -0.07 -0.04 3.93 3.73 1susA1 MET 73 H -0.17 0.49 -0.19 -0.55 8.47 8.05 1susA1 MET 73 HA -0.12 0.02 0.37 -0.75 4.52 4.04 1susA1 MET 73 HB2 -0.07 0.05 0.14 -0.04 2.15 2.23 1susA1 MET 73 HB3 -0.25 0.12 0.20 -0.04 2.03 2.06 1susA1 MET 73 HG2 0.00 -0.05 -0.02 -0.04 2.63 2.52 1susA1 MET 73 HG3 -0.10 -0.01 -0.24 -0.04 2.56 2.17 1susA1 MET 73 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1susA1 LEU 74 H -0.53 0.60 -0.13 -0.55 8.37 7.77 1susA1 LEU 74 HA -0.26 -0.02 0.31 -0.75 4.35 3.63 1susA1 LEU 74 HB2 -0.85 -0.03 0.05 -0.04 1.64 0.77 1susA1 LEU 74 HB3 -0.58 0.06 0.08 -0.04 1.64 1.16 1susA1 LEU 74 HG -0.32 0.02 -0.21 -0.04 1.64 1.09 1susA1 LEU 74 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 1susA1 LEU 74 HD23 -0.06 -0.03 -0.09 -0.04 0.89 0.67 1susA1 LEU 75 H -0.38 0.65 -0.18 -0.55 8.37 7.92 1susA1 LEU 75 HA -0.35 -0.05 0.31 -0.75 4.35 3.51 1susA1 LEU 75 HB2 -0.26 0.16 0.12 -0.04 1.64 1.62 1susA1 LEU 75 HB3 -0.22 0.02 -0.10 -0.04 1.64 1.30 1susA1 LEU 75 HG -0.65 0.02 -0.03 -0.04 1.64 0.94 1susA1 LEU 75 HD13 -0.27 -0.01 -0.14 -0.04 0.93 0.48 1susA1 LEU 75 HD23 -0.57 -0.02 -0.12 -0.04 0.89 0.14 1susA1 LYS 76 H -0.17 0.58 -0.10 -0.55 8.42 8.18 1susA1 LYS 76 HA -0.08 0.05 0.37 -0.75 4.32 3.90 1susA1 LYS 76 HB2 -0.09 0.09 0.20 -0.04 1.87 2.02 1susA1 LYS 76 HB3 -0.06 -0.07 0.03 -0.04 1.79 1.65 1susA1 LYS 76 HG2 -0.11 0.12 0.11 -0.04 1.46 1.54 1susA1 LYS 76 HG3 -0.08 -0.11 -0.03 -0.04 1.46 1.20 1susA1 LYS 76 HD2 -0.05 -0.09 0.03 -0.04 1.69 1.54 1susA1 LYS 76 HD3 -0.06 0.11 0.05 -0.04 1.68 1.74 1susA1 LYS 76 HE2 -0.04 0.01 0.06 -0.04 2.99 2.98 1susA1 LYS 76 HE3 -0.06 -0.01 0.10 -0.04 2.99 2.98 1susA1 LEU 77 H -0.11 0.65 -0.01 -0.55 8.37 8.36 1susA1 LEU 77 HA -0.05 -0.03 0.39 -0.75 4.35 3.91 1susA1 LEU 77 HB2 -0.09 0.09 0.11 -0.04 1.64 1.70 1susA1 LEU 77 HB3 -0.04 -0.07 -0.00 -0.04 1.64 1.49 1susA1 LEU 77 HG -0.09 0.32 0.01 -0.04 1.64 1.84 1susA1 LEU 77 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.72 1susA1 LEU 77 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.80 1susA1 ILE 78 H -0.10 0.58 -0.20 -0.55 8.25 7.98 1susA1 ILE 78 HA -0.03 0.10 0.67 -0.75 4.18 4.16 1susA1 ILE 78 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 1susA1 ILE 78 HG12 -0.15 0.33 0.09 -0.04 1.49 1.72 1susA1 ILE 78 HG13 -0.08 -0.12 -0.20 -0.04 1.21 0.77 1susA1 ILE 78 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.80 1susA1 ILE 78 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.63 1susA1 ASN 79 H -0.06 0.42 -0.50 -0.55 8.53 7.84 1susA1 ASN 79 HA -0.05 0.06 0.35 -0.75 4.76 4.38 1susA1 ASN 79 HB2 -0.02 0.01 -0.25 -0.04 2.88 2.57 1susA1 ASN 79 HB3 -0.02 -0.05 0.20 -0.04 2.79 2.88 1susA1 ASN 79 HD21 -0.02 -0.10 0.04 -0.04 7.03 6.90 1susA1 ASN 79 HD22 -0.02 0.05 0.02 -0.04 7.74 7.75 1susA1 ALA 80 H -0.07 0.27 -0.19 -0.55 8.40 7.87 1susA1 ALA 80 HA 0.00 0.04 0.42 -0.75 4.34 4.04 1susA1 ALA 80 HB3 -0.03 -0.02 -0.08 -0.04 1.41 1.25 1susA1 LYS 81 H 0.02 -0.06 0.24 -0.55 8.42 8.06 1susA1 LYS 81 HA -0.01 0.21 0.93 -0.75 4.32 4.69 1susA1 LYS 81 HB2 -0.01 0.06 0.03 -0.04 1.87 1.91 1susA1 LYS 81 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.74 1susA1 LYS 81 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.34 1susA1 LYS 81 HG3 -0.01 0.10 -0.04 -0.04 1.46 1.47 1susA1 LYS 81 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 1susA1 LYS 81 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1susA1 LYS 81 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 1susA1 LYS 81 HE3 -0.00 0.07 -0.14 -0.04 2.99 2.87 1susA1 ASN 82 H 0.02 0.02 0.28 -0.55 8.53 8.30 1susA1 ASN 82 HA 0.03 0.30 1.15 -0.75 4.76 5.49 1susA1 ASN 82 HB2 -0.05 0.00 0.13 -0.04 2.88 2.92 1susA1 ASN 82 HB3 -0.06 -0.05 0.34 -0.04 2.79 2.97 1susA1 ASN 82 HD21 -0.74 -0.09 -0.01 -0.04 7.03 6.16 1susA1 ASN 82 HD22 -0.52 0.53 0.27 -0.04 7.74 7.98 1susA1 THR 83 H 0.12 0.82 0.45 -0.55 8.28 9.12 1susA1 THR 83 HA 0.25 0.22 1.19 -0.75 4.39 5.29 1susA1 THR 83 HB 0.28 0.02 0.09 -0.04 4.32 4.66 1susA1 THR 83 HG23 0.14 0.01 -0.37 -0.04 1.22 0.96 1susA1 MET 84 H -0.05 0.50 0.42 -0.55 8.47 8.79 1susA1 MET 84 HA -0.08 0.19 0.99 -0.75 4.52 4.87 1susA1 MET 84 HB2 -0.64 0.07 -0.07 -0.04 2.15 1.47 1susA1 MET 84 HB3 -0.45 -0.05 0.11 -0.04 2.03 1.60 1susA1 MET 84 HG2 -0.27 -0.07 -0.21 -0.04 2.63 2.03 1susA1 MET 84 HG3 -0.26 0.07 0.05 -0.04 2.56 2.38 1susA1 MET 84 HE3 -0.68 0.03 -0.09 -0.04 2.10 1.32 1susA1 GLU 85 H -0.11 0.77 0.37 -0.55 8.60 9.08 1susA1 GLU 85 HA -0.07 0.27 0.97 -0.75 4.29 4.71 1susA1 GLU 85 HB2 0.08 0.06 -0.19 -0.04 2.09 2.00 1susA1 GLU 85 HB3 0.01 -0.10 -0.01 -0.04 1.99 1.85 1susA1 GLU 85 HG2 0.07 -0.08 -0.39 -0.04 2.34 1.90 1susA1 GLU 85 HG3 0.12 0.08 -0.08 -0.04 2.34 2.42 1susA1 ILE 86 H -0.24 0.65 0.27 -0.55 8.25 8.39 1susA1 ILE 86 HA -0.22 0.16 1.04 -0.75 4.18 4.41 1susA1 ILE 86 HB -0.43 -0.04 0.27 -0.04 1.89 1.65 1susA1 ILE 86 HG12 -0.34 0.04 -0.04 -0.04 1.49 1.10 1susA1 ILE 86 HG13 -0.35 0.05 -0.24 -0.04 1.21 0.64 1susA1 ILE 86 HG23 -0.44 -0.03 -0.05 -0.04 0.93 0.37 1susA1 ILE 86 HD13 -0.66 -0.00 -0.07 -0.04 0.88 0.10 1susA1 GLY 87 H -0.10 0.61 0.19 -0.55 8.43 8.58 1susA1 GLY 87 HA2 -0.00 -0.18 0.45 -0.51 4.01 3.76 1susA1 GLY 87 HA3 -0.04 0.37 0.75 -0.51 4.01 4.58 1susA1 VAL 88 H 0.09 -0.04 0.10 -0.55 8.24 7.83 1susA1 VAL 88 HA 0.13 0.25 0.65 -0.75 4.13 4.41 1susA1 VAL 88 HB 0.27 -0.18 -0.05 -0.04 2.12 2.12 1susA1 VAL 88 HG13 0.11 0.01 -0.30 -0.04 0.97 0.75 1susA1 VAL 88 HG23 0.04 0.05 -0.30 -0.04 0.95 0.71 1susA1 TYR 89 H 0.24 -0.08 0.02 -0.55 8.29 7.92 1susA1 TYR 89 HA 0.08 -0.14 0.29 -0.75 4.56 4.03 1susA1 TYR 89 HB2 0.06 -0.02 -0.04 -0.04 3.06 3.01 1susA1 TYR 89 HB3 0.09 0.15 -0.21 -0.04 2.98 2.97 1susA1 TYR 89 HD2 0.06 -0.06 -0.12 -0.04 7.15 6.99 1susA1 TYR 89 HE2 0.01 -0.00 -0.12 -0.04 6.85 6.70 1susA1 THR 90 H -0.18 -0.01 -0.38 -0.55 8.28 7.16 1susA1 THR 90 HA -0.22 0.25 0.40 -0.75 4.39 4.07 1susA1 THR 90 HB -0.77 0.05 -0.54 -0.04 4.32 3.01 1susA1 THR 90 HG23 -0.06 -0.03 -0.17 -0.04 1.22 0.92 1susA1 GLY 91 H 0.09 1.04 -0.11 -0.55 8.43 8.89 1susA1 GLY 91 HA2 0.15 -0.04 0.13 -0.51 4.01 3.74 1susA1 GLY 91 HA3 0.10 0.24 0.70 -0.51 4.01 4.54 1susA1 TYR 92 H 0.23 0.23 0.09 -0.55 8.29 8.29 1susA1 TYR 92 HA 0.04 0.10 0.32 -0.75 4.56 4.26 1susA1 TYR 92 HB2 0.08 0.05 0.11 -0.04 3.06 3.26 1susA1 TYR 92 HB3 0.12 -0.10 0.15 -0.04 2.98 3.10 1susA1 TYR 92 HD2 0.07 -0.05 -0.15 -0.04 7.15 6.99 1susA1 TYR 92 HE2 0.07 0.02 -0.16 -0.04 6.85 6.74 1susA1 SER 93 H 0.26 0.15 -0.01 -0.55 8.46 8.32 1susA1 SER 93 HA 0.02 0.09 0.35 -0.75 4.49 4.19 1susA1 SER 93 HB2 0.24 0.01 -0.03 -0.04 3.95 4.13 1susA1 SER 93 HB3 0.12 0.05 -0.05 -0.04 3.93 4.02 1susA1 LEU 94 H 0.10 0.02 -0.43 -0.55 8.37 7.52 1susA1 LEU 94 HA 0.05 0.07 0.23 -0.75 4.35 3.94 1susA1 LEU 94 HB2 0.11 -0.12 -0.02 -0.04 1.64 1.56 1susA1 LEU 94 HB3 0.08 0.11 -0.08 -0.04 1.64 1.70 1susA1 LEU 94 HG 0.08 -0.09 -0.13 -0.04 1.64 1.47 1susA1 LEU 94 HD13 0.14 0.00 -0.16 -0.04 0.93 0.87 1susA1 LEU 94 HD23 0.04 0.02 -0.16 -0.04 0.89 0.75 1susA1 LEU 95 H -0.02 0.76 -0.04 -0.55 8.37 8.52 1susA1 LEU 95 HA -0.07 0.02 0.28 -0.75 4.35 3.83 1susA1 LEU 95 HB2 -0.06 0.11 0.04 -0.04 1.64 1.69 1susA1 LEU 95 HB3 -0.19 0.03 -0.00 -0.04 1.64 1.43 1susA1 LEU 95 HG -0.07 -0.04 -0.14 -0.04 1.64 1.34 1susA1 LEU 95 HD13 -0.11 -0.03 -0.30 -0.04 0.93 0.45 1susA1 LEU 95 HD23 -0.16 0.01 -0.14 -0.04 0.89 0.55 1susA1 ALA 96 H -0.22 0.51 -0.23 -0.55 8.40 7.92 1susA1 ALA 96 HA -0.19 -0.01 0.27 -0.75 4.34 3.66 1susA1 ALA 96 HB3 -0.23 0.03 0.06 -0.04 1.41 1.23 1susA1 THR 97 H -0.09 0.52 -0.28 -0.55 8.28 7.88 1susA1 THR 97 HA -0.13 0.00 0.28 -0.75 4.39 3.79 1susA1 THR 97 HB -0.02 0.10 0.07 -0.04 4.32 4.43 1susA1 THR 97 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.92 1susA1 ALA 98 H -0.06 0.62 -0.06 -0.55 8.40 8.35 1susA1 ALA 98 HA -0.06 0.06 0.33 -0.75 4.34 3.91 1susA1 ALA 98 HB3 -0.07 -0.02 -0.02 -0.04 1.41 1.26 1susA1 LEU 99 H -0.11 0.50 -0.26 -0.55 8.37 7.95 1susA1 LEU 99 HA -0.07 0.10 0.51 -0.75 4.35 4.14 1susA1 LEU 99 HB2 -0.13 0.07 0.02 -0.04 1.64 1.55 1susA1 LEU 99 HB3 -0.09 -0.06 0.03 -0.04 1.64 1.48 1susA1 LEU 99 HG -0.21 0.03 -0.07 -0.04 1.64 1.36 1susA1 LEU 99 HD13 -0.48 -0.07 -0.12 -0.04 0.93 0.22 1susA1 LEU 99 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.61 1susA1 ALA 100 H -0.09 0.26 -0.45 -0.55 8.40 7.58 1susA1 ALA 100 HA -0.06 0.09 0.79 -0.75 4.34 4.41 1susA1 ALA 100 HB3 -0.12 -0.03 0.06 -0.04 1.41 1.28 1susA1 ILE 101 H -0.07 0.32 0.03 -0.55 8.25 7.99 1susA1 ILE 101 HA -0.05 0.12 0.48 -0.75 4.18 3.97 1susA1 ILE 101 HB -0.03 0.04 0.10 -0.04 1.89 1.96 1susA1 ILE 101 HG12 -0.05 0.09 0.05 -0.04 1.49 1.54 1susA1 ILE 101 HG13 -0.04 0.15 -0.13 -0.04 1.21 1.15 1susA1 ILE 101 HG23 -0.06 -0.00 -0.14 -0.04 0.93 0.69 1susA1 ILE 101 HD13 -0.02 -0.05 -0.21 -0.04 0.88 0.55 1susA1 PRO 102 HA -0.01 0.07 0.40 -0.51 4.44 4.39 1susA1 PRO 102 HB2 -0.00 -0.15 0.05 -0.04 2.28 2.14 1susA1 PRO 102 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1susA1 PRO 102 HG2 -0.01 -0.05 0.04 -0.04 2.03 1.97 1susA1 PRO 102 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 1susA1 PRO 102 HD2 -0.03 0.29 0.30 -0.04 3.68 4.20 1susA1 PRO 102 HD3 -0.03 0.15 0.17 -0.04 3.65 3.90 1susA1 GLU 103 H 0.02 0.09 0.17 -0.55 8.60 8.33 1susA1 GLU 103 HA 0.08 0.18 0.41 -0.75 4.29 4.20 1susA1 GLU 103 HB2 0.03 -0.00 0.17 -0.04 2.09 2.26 1susA1 GLU 103 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 1susA1 GLU 103 HG2 0.03 -0.05 0.04 -0.04 2.34 2.31 1susA1 GLU 103 HG3 0.09 0.01 -0.01 -0.04 2.34 2.39 1susA1 ASP 104 H 0.02 -0.00 -0.32 -0.55 8.40 7.56 1susA1 ASP 104 HA 0.06 0.20 0.75 -0.75 4.63 4.89 1susA1 ASP 104 HB2 0.02 0.01 0.14 -0.04 2.71 2.83 1susA1 ASP 104 HB3 0.03 -0.06 0.01 -0.04 2.70 2.64 1susA1 GLY 105 H 0.00 0.57 -0.43 -0.55 8.43 8.03 1susA1 GLY 105 HA2 -0.01 0.03 0.48 -0.51 4.01 4.01 1susA1 GLY 105 HA3 -0.02 0.05 0.27 -0.51 4.01 3.81 1susA1 LYS 106 H 0.00 0.60 0.44 -0.55 8.42 8.91 1susA1 LYS 106 HA -0.01 0.28 0.98 -0.75 4.32 4.80 1susA1 LYS 106 HB2 0.00 -0.09 0.14 -0.04 1.87 1.88 1susA1 LYS 106 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1susA1 LYS 106 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 1susA1 LYS 106 HG3 0.00 0.19 -0.76 -0.04 1.46 0.85 1susA1 LYS 106 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1susA1 LYS 106 HD3 -0.01 -0.08 -0.03 -0.04 1.68 1.53 1susA1 LYS 106 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.85 1susA1 LYS 106 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1susA1 ILE 107 H 0.01 0.83 0.35 -0.55 8.25 8.89 1susA1 ILE 107 HA 0.06 0.32 1.06 -0.75 4.18 4.87 1susA1 ILE 107 HB 0.01 -0.10 -0.03 -0.04 1.89 1.73 1susA1 ILE 107 HG12 0.03 0.04 -0.34 -0.04 1.49 1.18 1susA1 ILE 107 HG13 -0.01 0.09 -0.44 -0.04 1.21 0.81 1susA1 ILE 107 HG23 0.03 -0.05 -0.42 -0.04 0.93 0.45 1susA1 ILE 107 HD13 -0.00 -0.03 -0.27 -0.04 0.88 0.53 1susA1 LEU 108 H 0.06 0.69 0.39 -0.55 8.37 8.96 1susA1 LEU 108 HA -0.01 0.19 0.85 -0.75 4.35 4.63 1susA1 LEU 108 HB2 0.09 0.07 0.10 -0.04 1.64 1.86 1susA1 LEU 108 HB3 -0.02 -0.05 0.27 -0.04 1.64 1.81 1susA1 LEU 108 HG -0.11 -0.11 -0.20 -0.04 1.64 1.18 1susA1 LEU 108 HD13 -0.04 0.05 0.03 -0.04 0.93 0.92 1susA1 LEU 108 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1susA1 ALA 109 H -0.08 0.48 0.13 -0.55 8.40 8.38 1susA1 ALA 109 HA -0.12 0.28 1.11 -0.75 4.34 4.86 1susA1 ALA 109 HB3 -0.04 -0.04 -0.10 -0.04 1.41 1.19 1susA1 MET 110 H -0.21 0.63 0.38 -0.55 8.47 8.73 1susA1 MET 110 HA -0.51 0.37 1.15 -0.75 4.52 4.77 1susA1 MET 110 HB2 -0.23 -0.11 0.19 -0.04 2.15 1.96 1susA1 MET 110 HB3 -0.21 0.07 -0.04 -0.04 2.03 1.80 1susA1 MET 110 HG2 -0.21 0.10 -0.11 -0.04 2.63 2.37 1susA1 MET 110 HG3 -0.21 -0.01 -0.35 -0.04 2.56 1.95 1susA1 MET 110 HE3 -0.23 0.01 -0.11 -0.04 2.10 1.74 1susA1 ASP 111 H -0.49 0.64 0.33 -0.55 8.40 8.33 1susA1 ASP 111 HA -0.06 0.08 0.75 -0.75 4.63 4.65 1susA1 ASP 111 HB2 0.08 -0.05 -0.10 -0.04 2.71 2.59 1susA1 ASP 111 HB3 0.28 0.02 0.03 -0.04 2.70 2.99 1susA1 ILE 112 H 0.01 0.11 0.17 -0.55 8.25 7.99 1susA1 ILE 112 HA -0.00 0.10 0.62 -0.75 4.18 4.15 1susA1 ILE 112 HB 0.00 0.11 0.06 -0.04 1.89 2.03 1susA1 ILE 112 HG12 -0.00 -0.12 0.14 -0.04 1.49 1.47 1susA1 ILE 112 HG13 0.00 0.01 -0.07 -0.04 1.21 1.12 1susA1 ILE 112 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1susA1 ILE 112 HD13 -0.02 0.03 0.01 -0.04 0.88 0.85 1susA1 ASN 113 H 0.10 -0.11 -0.09 -0.55 8.53 7.89 1susA1 ASN 113 HA 0.08 0.31 0.65 -0.75 4.76 5.05 1susA1 ASN 113 HB2 0.08 0.08 0.11 -0.04 2.88 3.11 1susA1 ASN 113 HB3 0.15 -0.24 0.19 -0.04 2.79 2.86 1susA1 ASN 113 HD21 0.10 0.09 0.01 -0.04 7.03 7.20 1susA1 ASN 113 HD22 0.03 0.06 0.02 -0.04 7.74 7.80 1susA1 LYS 114 H 0.24 -0.05 0.02 -0.55 8.42 8.09 1susA1 LYS 114 HA 0.14 0.02 0.32 -0.75 4.32 4.04 1susA1 LYS 114 HB2 0.32 -0.00 -0.19 -0.04 1.87 1.97 1susA1 LYS 114 HB3 0.15 0.59 0.75 -0.04 1.79 3.24 1susA1 LYS 114 HG2 0.12 0.10 -0.01 -0.04 1.46 1.63 1susA1 LYS 114 HG3 0.07 -0.04 -0.29 -0.04 1.46 1.16 1susA1 LYS 114 HD2 -0.03 -0.13 0.00 -0.04 1.69 1.49 1susA1 LYS 114 HD3 0.41 0.00 -0.05 -0.04 1.68 2.00 1susA1 LYS 114 HE2 0.12 0.06 -0.02 -0.04 2.99 3.10 1susA1 LYS 114 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.95 1susA1 GLU 115 H 0.09 0.32 -0.33 -0.55 8.60 8.14 1susA1 GLU 115 HA 0.02 0.19 0.46 -0.75 4.29 4.21 1susA1 GLU 115 HB2 0.11 -0.06 0.04 -0.04 2.09 2.13 1susA1 GLU 115 HB3 0.07 0.09 0.04 -0.04 1.99 2.15 1susA1 GLU 115 HG2 0.06 0.08 0.03 -0.04 2.34 2.46 1susA1 GLU 115 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 1susA1 ASN 116 H 0.10 0.01 -0.17 -0.55 8.53 7.92 1susA1 ASN 116 HA -0.02 0.24 0.40 -0.75 4.76 4.63 1susA1 ASN 116 HB2 0.14 -0.17 0.08 -0.04 2.88 2.89 1susA1 ASN 116 HB3 -0.12 -0.03 0.03 -0.04 2.79 2.63 1susA1 ASN 116 HD21 0.31 0.12 0.01 -0.04 7.03 7.43 1susA1 ASN 116 HD22 0.28 -0.11 0.03 -0.04 7.74 7.91 1susA1 TYR 117 H 0.08 -0.02 -0.44 -0.55 8.29 7.36 1susA1 TYR 117 HA -0.15 0.00 0.30 -0.75 4.56 3.96 1susA1 TYR 117 HB2 -0.27 -0.18 -0.02 -0.04 3.06 2.54 1susA1 TYR 117 HB3 -0.54 0.18 0.09 -0.04 2.98 2.66 1susA1 TYR 117 HD2 -0.67 -0.02 -0.15 -0.04 7.15 6.28 1susA1 TYR 117 HE2 -0.19 0.06 -0.10 -0.04 6.85 6.58 1susA1 GLU 118 H -0.16 0.43 -0.21 -0.55 8.60 8.12 1susA1 GLU 118 HA -0.48 0.04 0.48 -0.75 4.29 3.58 1susA1 GLU 118 HB2 -0.10 0.10 0.12 -0.04 2.09 2.16 1susA1 GLU 118 HB3 -0.14 0.03 0.09 -0.04 1.99 1.92 1susA1 GLU 118 HG2 -0.25 -0.01 0.00 -0.04 2.34 2.04 1susA1 GLU 118 HG3 -0.16 0.11 0.08 -0.04 2.34 2.33 1susA1 LEU 119 H -0.13 0.16 -0.50 -0.55 8.37 7.36 1susA1 LEU 119 HA -0.06 0.09 0.43 -0.75 4.35 4.05 1susA1 LEU 119 HB2 -0.02 0.01 0.13 -0.04 1.64 1.71 1susA1 LEU 119 HB3 -0.12 0.10 0.10 -0.04 1.64 1.69 1susA1 LEU 119 HG -0.03 0.01 -0.05 -0.04 1.64 1.53 1susA1 LEU 119 HD13 0.02 0.01 0.06 -0.04 0.93 0.98 1susA1 LEU 119 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.91 1susA1 GLY 120 H -0.19 0.20 -0.37 -0.55 8.43 7.52 1susA1 GLY 120 HA2 -0.08 0.14 0.93 -0.51 4.01 4.49 1susA1 GLY 120 HA3 -0.09 0.32 0.39 -0.51 4.01 4.12 1susA1 LEU 121 H -0.35 0.22 0.02 -0.55 8.37 7.71 1susA1 LEU 121 HA -0.24 -0.03 0.35 -0.75 4.35 3.67 1susA1 LEU 121 HB2 -0.85 0.03 0.08 -0.04 1.64 0.86 1susA1 LEU 121 HB3 -0.33 0.14 0.11 -0.04 1.64 1.52 1susA1 LEU 121 HG -0.16 0.00 -0.12 -0.04 1.64 1.32 1susA1 LEU 121 HD13 -0.15 -0.02 0.04 -0.04 0.93 0.76 1susA1 LEU 121 HD23 -0.28 0.00 -0.03 -0.04 0.89 0.54 1susA1 PRO 122 HA -0.06 0.06 0.47 -0.51 4.44 4.40 1susA1 PRO 122 HB2 -0.04 0.04 -0.01 -0.04 2.28 2.22 1susA1 PRO 122 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 1susA1 PRO 122 HG2 -0.06 0.09 -0.00 -0.04 2.03 2.01 1susA1 PRO 122 HG3 -0.07 0.01 -0.00 -0.04 2.03 1.92 1susA1 PRO 122 HD2 -0.10 0.12 -0.56 -0.04 3.68 3.10 1susA1 PRO 122 HD3 -0.16 0.28 -0.06 -0.04 3.65 3.67 1susA1 VAL 123 H -0.05 0.46 -0.13 -0.55 8.24 7.97 1susA1 VAL 123 HA -0.01 0.07 0.47 -0.75 4.13 3.91 1susA1 VAL 123 HB -0.02 0.10 0.11 -0.04 2.12 2.27 1susA1 VAL 123 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1susA1 VAL 123 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1susA1 ILE 124 H -0.05 0.34 -0.15 -0.55 8.25 7.84 1susA1 ILE 124 HA -0.04 0.07 0.35 -0.75 4.18 3.82 1susA1 ILE 124 HB -0.03 0.10 0.07 -0.04 1.89 1.99 1susA1 ILE 124 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.34 1susA1 ILE 124 HG13 -0.03 0.07 -0.05 -0.04 1.21 1.16 1susA1 ILE 124 HG23 0.00 -0.02 -0.19 -0.04 0.93 0.68 1susA1 ILE 124 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.79 1susA1 LYS 125 H -0.03 0.51 -0.22 -0.55 8.42 8.13 1susA1 LYS 125 HA 0.02 -0.08 0.52 -0.75 4.32 4.02 1susA1 LYS 125 HB2 -0.03 0.14 0.19 -0.04 1.87 2.13 1susA1 LYS 125 HB3 -0.00 0.00 0.02 -0.04 1.79 1.76 1susA1 LYS 125 HG2 0.01 -0.05 0.04 -0.04 1.46 1.41 1susA1 LYS 125 HG3 -0.03 0.05 0.05 -0.04 1.46 1.49 1susA1 LYS 125 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.56 1susA1 LYS 125 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1susA1 LYS 125 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1susA1 LYS 125 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1susA1 LYS 126 H -0.01 0.44 -0.20 -0.55 8.42 8.10 1susA1 LYS 126 HA 0.01 0.05 0.43 -0.75 4.32 4.05 1susA1 LYS 126 HB2 -0.00 0.04 0.16 -0.04 1.87 2.03 1susA1 LYS 126 HB3 0.01 0.06 0.16 -0.04 1.79 1.97 1susA1 LYS 126 HG2 0.03 0.00 0.06 -0.04 1.46 1.51 1susA1 LYS 126 HG3 0.01 -0.01 0.12 -0.04 1.46 1.54 1susA1 LYS 126 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1susA1 LYS 126 HD3 0.01 -0.04 0.00 -0.04 1.68 1.62 1susA1 LYS 126 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 1susA1 LYS 126 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1susA1 ALA 127 H 0.00 0.21 -0.81 -0.55 8.40 7.25 1susA1 ALA 127 HA 0.06 0.14 0.75 -0.75 4.34 4.54 1susA1 ALA 127 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.33 1susA1 GLY 128 H 0.03 0.47 -0.35 -0.55 8.43 8.03 1susA1 GLY 128 HA2 0.06 -0.00 0.38 -0.51 4.01 3.94 1susA1 GLY 128 HA3 0.05 0.03 0.35 -0.51 4.01 3.93 1susA1 VAL 129 H 0.05 0.17 -0.04 -0.55 8.24 7.88 1susA1 VAL 129 HA 0.13 0.26 0.83 -0.75 4.13 4.60 1susA1 VAL 129 HB 0.00 0.20 -0.26 -0.04 2.12 2.02 1susA1 VAL 129 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 1susA1 VAL 129 HG23 -0.08 0.00 -0.13 -0.04 0.95 0.71 1susA1 ASP 130 H 0.07 0.08 0.03 -0.55 8.40 8.03 1susA1 ASP 130 HA 0.01 0.04 0.31 -0.75 4.63 4.24 1susA1 ASP 130 HB2 0.04 0.01 0.03 -0.04 2.71 2.75 1susA1 ASP 130 HB3 0.02 -0.05 -0.21 -0.04 2.70 2.42 1susA1 HIS 131 H 0.22 0.11 -0.49 -0.55 8.41 7.70 1susA1 HIS 131 HA 0.03 0.09 0.47 -0.75 4.63 4.46 1susA1 HIS 131 HB2 0.01 0.03 0.07 -0.04 3.26 3.33 1susA1 HIS 131 HB3 0.01 -0.07 0.02 -0.04 3.20 3.12 1susA1 HIS 131 HD2 0.01 0.00 -0.11 -0.04 6.97 6.82 1susA1 HIS 131 HE1 0.00 0.21 0.14 -0.04 7.75 8.05 1susA1 LYS 132 H -0.40 0.37 -0.31 -0.55 8.42 7.53 1susA1 LYS 132 HA -0.12 0.24 0.64 -0.75 4.32 4.32 1susA1 LYS 132 HB2 -0.16 -0.09 -0.06 -0.04 1.87 1.51 1susA1 LYS 132 HB3 -0.11 0.04 -0.09 -0.04 1.79 1.58 1susA1 LYS 132 HG2 -0.32 0.16 -0.02 -0.04 1.46 1.24 1susA1 LYS 132 HG3 -0.79 -0.12 0.04 -0.04 1.46 0.55 1susA1 LYS 132 HD2 -0.14 -0.11 0.04 -0.04 1.69 1.44 1susA1 LYS 132 HD3 -0.09 -0.03 -0.07 -0.04 1.68 1.44 1susA1 LYS 132 HE2 -0.02 0.04 0.07 -0.04 2.99 3.05 1susA1 LYS 132 HE3 -0.10 -0.15 0.08 -0.04 2.99 2.78 1susA1 ILE 133 H -0.03 0.28 -0.43 -0.55 8.25 7.52 1susA1 ILE 133 HA 0.02 0.19 0.89 -0.75 4.18 4.52 1susA1 ILE 133 HB 0.09 0.17 0.14 -0.04 1.89 2.24 1susA1 ILE 133 HG12 0.02 0.01 -0.20 -0.04 1.49 1.29 1susA1 ILE 133 HG13 -0.02 0.06 -0.17 -0.04 1.21 1.04 1susA1 ILE 133 HG23 0.13 -0.07 -0.22 -0.04 0.93 0.72 1susA1 ILE 133 HD13 0.09 -0.04 -0.15 -0.04 0.88 0.73 1susA1 ASP 134 H 0.03 0.61 0.27 -0.55 8.40 8.76 1susA1 ASP 134 HA 0.07 0.16 0.85 -0.75 4.63 4.96 1susA1 ASP 134 HB2 0.03 0.08 -0.01 -0.04 2.71 2.77 1susA1 ASP 134 HB3 0.01 0.01 0.24 -0.04 2.70 2.92 1susA1 PHE 135 H 0.19 0.19 -0.02 -0.55 8.34 8.15 1susA1 PHE 135 HA -0.16 0.20 0.69 -0.75 4.62 4.60 1susA1 PHE 135 HB2 -0.36 -0.01 -0.01 -0.04 3.15 2.73 1susA1 PHE 135 HB3 -0.01 0.03 0.06 -0.04 3.06 3.10 1susA1 PHE 135 HD2 -0.43 0.04 -0.23 -0.04 7.28 6.62 1susA1 PHE 135 HE2 -0.15 -0.09 -0.17 -0.04 7.38 6.93 1susA1 PHE 135 HZ -0.03 -0.27 -0.10 -0.04 7.32 6.89 1susA1 ARG 136 H -0.77 0.64 0.40 -0.55 8.46 8.18 1susA1 ARG 136 HA -0.12 0.16 0.92 -0.75 4.34 4.55 1susA1 ARG 136 HB2 -0.24 0.02 0.09 -0.04 1.90 1.73 1susA1 ARG 136 HB3 -0.17 -0.01 -0.09 -0.04 1.80 1.49 1susA1 ARG 136 HG2 -0.08 -0.02 -0.07 -0.04 1.67 1.46 1susA1 ARG 136 HG3 -0.06 0.02 -0.01 -0.04 1.67 1.58 1susA1 ARG 136 HD2 -0.05 0.05 -0.58 -0.04 3.22 2.60 1susA1 ARG 136 HD3 -0.10 0.02 -0.13 -0.04 3.22 2.96 1susA1 GLU 137 H -0.02 0.18 0.09 -0.55 8.60 8.30 1susA1 GLU 137 HA -0.16 0.13 0.73 -0.75 4.29 4.24 1susA1 GLU 137 HB2 0.32 -0.10 -0.00 -0.04 2.09 2.27 1susA1 GLU 137 HB3 0.10 0.02 0.12 -0.04 1.99 2.19 1susA1 GLU 137 HG2 0.05 0.02 -0.37 -0.04 2.34 1.99 1susA1 GLU 137 HG3 0.11 -0.05 -0.23 -0.04 2.34 2.13 1susA1 GLY 138 H -0.07 0.53 0.29 -0.55 8.43 8.64 1susA1 GLY 138 HA2 -0.01 0.01 0.34 -0.51 4.01 3.83 1susA1 GLY 138 HA3 -0.04 0.25 0.79 -0.51 4.01 4.50 1susA1 PRO 139 HA -0.01 -0.09 0.43 -0.51 4.44 4.27 1susA1 PRO 139 HB2 0.00 0.05 0.04 -0.04 2.28 2.32 1susA1 PRO 139 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1susA1 PRO 139 HG2 -0.00 0.11 0.09 -0.04 2.03 2.18 1susA1 PRO 139 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1susA1 PRO 139 HD2 -0.01 0.18 0.19 -0.04 3.68 4.00 1susA1 PRO 139 HD3 -0.01 0.14 0.22 -0.04 3.65 3.97 1susA1 ALA 140 H 0.02 0.02 0.15 -0.55 8.40 8.04 1susA1 ALA 140 HA -0.09 0.22 0.42 -0.75 4.34 4.15 1susA1 ALA 140 HB3 -0.19 0.00 0.06 -0.04 1.41 1.24 1susA1 LEU 141 H 0.17 0.02 -0.06 -0.55 8.37 7.95 1susA1 LEU 141 HA 0.16 0.06 0.28 -0.75 4.35 4.10 1susA1 LEU 141 HB2 0.06 -0.08 0.09 -0.04 1.64 1.67 1susA1 LEU 141 HB3 0.03 0.10 -0.10 -0.04 1.64 1.63 1susA1 LEU 141 HG -0.09 -0.08 -0.02 -0.04 1.64 1.41 1susA1 LEU 141 HD13 -0.05 0.02 -0.05 -0.04 0.93 0.81 1susA1 LEU 141 HD23 0.08 0.02 -0.09 -0.04 0.89 0.86 1susA1 PRO 142 HA 0.00 0.07 0.35 -0.51 4.44 4.35 1susA1 PRO 142 HB2 -0.01 0.09 -0.03 -0.04 2.28 2.29 1susA1 PRO 142 HB3 -0.00 0.06 0.01 -0.04 2.02 2.05 1susA1 PRO 142 HG2 -0.00 0.06 -0.01 -0.04 2.03 2.04 1susA1 PRO 142 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1susA1 PRO 142 HD2 0.01 0.29 -0.56 -0.04 3.68 3.37 1susA1 PRO 142 HD3 0.02 -0.04 -0.03 -0.04 3.65 3.56 1susA1 VAL 143 H -0.02 0.23 -0.34 -0.55 8.24 7.56 1susA1 VAL 143 HA -0.02 0.05 0.33 -0.75 4.13 3.74 1susA1 VAL 143 HB -0.07 0.08 0.08 -0.04 2.12 2.17 1susA1 VAL 143 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.75 1susA1 VAL 143 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 1susA1 LEU 144 H -0.03 0.48 -0.07 -0.55 8.37 8.20 1susA1 LEU 144 HA -0.05 0.04 0.31 -0.75 4.35 3.90 1susA1 LEU 144 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 1susA1 LEU 144 HB3 0.00 0.01 -0.07 -0.04 1.64 1.54 1susA1 LEU 144 HG -0.09 0.05 -0.07 -0.04 1.64 1.48 1susA1 LEU 144 HD13 -0.15 0.03 -0.07 -0.04 0.93 0.70 1susA1 LEU 144 HD23 -0.02 -0.04 -0.10 -0.04 0.89 0.69 1susA1 ASP 145 H 0.01 0.59 -0.18 -0.55 8.40 8.27 1susA1 ASP 145 HA 0.00 0.01 0.35 -0.75 4.63 4.23 1susA1 ASP 145 HB2 0.00 0.13 0.11 -0.04 2.71 2.92 1susA1 ASP 145 HB3 0.01 -0.03 -0.03 -0.04 2.70 2.61 1susA1 GLU 146 H 0.00 0.45 -0.20 -0.55 8.60 8.30 1susA1 GLU 146 HA 0.01 0.03 0.50 -0.75 4.29 4.08 1susA1 GLU 146 HB2 0.00 0.08 0.07 -0.04 2.09 2.21 1susA1 GLU 146 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 1susA1 GLU 146 HG2 0.00 -0.07 -0.00 -0.04 2.34 2.23 1susA1 GLU 146 HG3 -0.00 0.44 0.12 -0.04 2.34 2.85 1susA1 MET 147 H 0.01 0.45 -0.19 -0.55 8.47 8.18 1susA1 MET 147 HA 0.04 0.02 0.47 -0.75 4.52 4.29 1susA1 MET 147 HB2 0.00 0.12 0.12 -0.04 2.15 2.35 1susA1 MET 147 HB3 0.05 0.01 -0.03 -0.04 2.03 2.02 1susA1 MET 147 HG2 0.04 -0.02 -0.02 -0.04 2.63 2.59 1susA1 MET 147 HG3 0.01 0.06 -0.02 -0.04 2.56 2.56 1susA1 MET 147 HE3 0.18 0.01 -0.06 -0.04 2.10 2.19 1susA1 ILE 148 H 0.02 0.40 -0.17 -0.55 8.25 7.95 1susA1 ILE 148 HA 0.04 0.06 0.25 -0.75 4.18 3.78 1susA1 ILE 148 HB 0.02 0.11 0.11 -0.04 1.89 2.09 1susA1 ILE 148 HG12 -0.04 0.08 -0.01 -0.04 1.49 1.47 1susA1 ILE 148 HG13 -0.03 -0.09 -0.02 -0.04 1.21 1.03 1susA1 ILE 148 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 1susA1 ILE 148 HD13 -0.19 0.04 -0.02 -0.04 0.88 0.67 1susA1 LYS 149 H 0.05 0.26 -0.44 -0.55 8.42 7.73 1susA1 LYS 149 HA 0.05 -0.01 0.30 -0.75 4.32 3.91 1susA1 LYS 149 HB2 0.02 0.16 0.06 -0.04 1.87 2.07 1susA1 LYS 149 HB3 0.02 -0.09 0.06 -0.04 1.79 1.74 1susA1 LYS 149 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 1susA1 LYS 149 HG3 0.03 0.25 0.12 -0.04 1.46 1.82 1susA1 LYS 149 HD2 0.01 0.02 0.06 -0.04 1.69 1.75 1susA1 LYS 149 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1susA1 LYS 149 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1susA1 LYS 149 HE3 0.01 0.08 -0.13 -0.04 2.99 2.91 1susA1 ASP 150 H 0.07 0.41 -0.43 -0.55 8.40 7.91 1susA1 ASP 150 HA 0.00 0.05 0.77 -0.75 4.63 4.70 1susA1 ASP 150 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 1susA1 ASP 150 HB3 0.05 0.08 0.22 -0.04 2.70 3.01 1susA1 GLU 151 H -0.07 0.20 0.17 -0.55 8.60 8.35 1susA1 GLU 151 HA -0.60 0.14 0.35 -0.75 4.29 3.43 1susA1 LYS 152 H -0.02 -0.03 -0.48 -0.55 8.42 7.34 1susA1 LYS 152 HA -0.02 0.10 0.41 -0.75 4.32 4.05 1susA1 LYS 152 HB2 -0.00 -0.02 -0.00 -0.04 1.87 1.81 1susA1 LYS 152 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 1susA1 LYS 152 HG2 -0.02 0.03 0.00 -0.04 1.46 1.44 1susA1 LYS 152 HG3 -0.02 -0.09 0.02 -0.04 1.46 1.32 1susA1 LYS 152 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1susA1 LYS 152 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 1susA1 LYS 152 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1susA1 LYS 152 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.98 1susA1 ASN 153 H 0.09 0.48 -0.21 -0.55 8.53 8.34 1susA1 ASN 153 HA 0.02 0.08 0.53 -0.75 4.76 4.63 1susA1 ASN 153 HB2 0.13 0.32 0.07 -0.04 2.88 3.37 1susA1 ASN 153 HB3 0.12 -0.10 0.01 -0.04 2.79 2.78 1susA1 ASN 153 HD21 0.04 -0.09 0.03 -0.04 7.03 6.96 1susA1 ASN 153 HD22 0.06 0.26 0.18 -0.04 7.74 8.20 1susA1 HIS 154 H 0.30 0.20 -0.32 -0.55 8.41 8.04 1susA1 HIS 154 HA 0.03 0.11 0.49 -0.75 4.63 4.51 1susA1 HIS 154 HB2 0.00 0.09 0.12 -0.04 3.26 3.43 1susA1 HIS 154 HB3 0.00 -0.02 0.05 -0.04 3.20 3.20 1susA1 HIS 154 HD2 0.01 0.03 -0.05 -0.04 6.97 6.91 1susA1 HIS 154 HE1 -0.00 -0.08 -0.01 -0.04 7.75 7.61 1susA1 GLY 155 H 0.03 0.61 0.11 -0.55 8.43 8.63 1susA1 GLY 155 HA2 0.04 0.05 -0.57 -0.51 4.01 3.03 1susA1 GLY 155 HA3 0.04 -0.10 0.25 -0.51 4.01 3.70 1susA1 SER 156 H 0.05 0.37 -0.25 -0.55 8.46 8.08 1susA1 SER 156 HA -0.07 0.15 0.83 -0.75 4.49 4.64 1susA1 SER 156 HB2 -0.20 -0.13 0.14 -0.04 3.95 3.72 1susA1 SER 156 HB3 -0.06 0.17 -0.13 -0.04 3.93 3.87 1susA1 TYR 157 H 0.12 0.29 -0.01 -0.55 8.29 8.13 1susA1 TYR 157 HA -0.00 0.21 1.10 -0.75 4.56 5.12 1susA1 TYR 157 HB2 -0.04 -0.00 -0.09 -0.04 3.06 2.88 1susA1 TYR 157 HB3 -0.03 -0.01 -0.06 -0.04 2.98 2.84 1susA1 TYR 157 HD2 -0.03 0.09 -0.22 -0.04 7.15 6.95 1susA1 TYR 157 HE2 -0.04 0.02 -0.12 -0.04 6.85 6.67 1susA1 ASP 158 H 0.13 0.53 0.40 -0.55 8.40 8.92 1susA1 ASP 158 HA 0.08 0.08 0.67 -0.75 4.63 4.70 1susA1 ASP 158 HB2 0.10 -0.03 0.21 -0.04 2.71 2.95 1susA1 ASP 158 HB3 0.06 0.09 0.10 -0.04 2.70 2.91 1susA1 PHE 159 H 0.22 0.24 0.26 -0.55 8.34 8.50 1susA1 PHE 159 HA -0.00 0.52 0.94 -0.75 4.62 5.32 1susA1 PHE 159 HB2 -0.02 0.11 -0.21 -0.04 3.15 2.99 1susA1 PHE 159 HB3 -0.01 -0.09 -0.02 -0.04 3.06 2.89 1susA1 PHE 159 HD2 -0.03 0.06 -0.13 -0.04 7.28 7.14 1susA1 PHE 159 HE2 -0.07 -0.06 -0.18 -0.04 7.38 7.03 1susA1 PHE 159 HZ -0.20 -0.10 -0.13 -0.04 7.32 6.85 1susA1 ILE 160 H -0.75 0.49 0.27 -0.55 8.25 7.71 1susA1 ILE 160 HA -0.42 0.21 1.08 -0.75 4.18 4.30 1susA1 ILE 160 HB -0.36 -0.02 0.14 -0.04 1.89 1.60 1susA1 ILE 160 HG12 -0.41 0.02 -0.06 -0.04 1.49 1.00 1susA1 ILE 160 HG13 -0.20 0.06 -0.47 -0.04 1.21 0.56 1susA1 ILE 160 HG23 -0.38 -0.04 -0.23 -0.04 0.93 0.24 1susA1 ILE 160 HD13 -0.30 -0.00 -0.15 -0.04 0.88 0.39 1susA1 PHE 161 H -0.27 0.71 0.35 -0.55 8.34 8.57 1susA1 PHE 161 HA -0.44 0.11 1.02 -0.75 4.62 4.55 1susA1 PHE 161 HB2 -0.01 0.06 0.00 -0.04 3.15 3.16 1susA1 PHE 161 HB3 -0.08 -0.05 0.17 -0.04 3.06 3.06 1susA1 PHE 161 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 1susA1 PHE 161 HE2 0.11 -0.05 -0.11 -0.04 7.38 7.29 1susA1 PHE 161 HZ 0.13 -0.05 -0.08 -0.04 7.32 7.28 1susA1 VAL 162 H -0.57 0.96 0.40 -0.55 8.24 8.48 1susA1 VAL 162 HA -0.51 0.09 1.10 -0.75 4.13 4.06 1susA1 VAL 162 HB -0.74 0.03 0.29 -0.04 2.12 1.65 1susA1 VAL 162 HG13 -0.63 -0.04 -0.04 -0.04 0.97 0.21 1susA1 VAL 162 HG23 -0.59 0.02 -0.17 -0.04 0.95 0.17 1susA1 ASP 163 H -0.40 0.62 0.18 -0.55 8.40 8.25 1susA1 ASP 163 HA -0.12 0.15 0.83 -0.75 4.63 4.74 1susA1 ASP 163 HB2 -0.82 -0.06 -0.12 -0.04 2.71 1.67 1susA1 ASP 163 HB3 -0.17 0.10 0.19 -0.04 2.70 2.78 1susA1 ALA 164 H 0.05 0.03 -0.13 -0.55 8.40 7.81 1susA1 ALA 164 HA 0.00 0.19 0.90 -0.75 4.34 4.68 1susA1 ALA 164 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.36 1susA1 ASP 165 H 0.14 0.05 0.09 -0.55 8.40 8.13 1susA1 ASP 165 HA -0.10 0.11 0.35 -0.75 4.63 4.24 1susA1 ASP 165 HB2 0.11 -0.29 0.16 -0.04 2.71 2.65 1susA1 ASP 165 HB3 -0.07 0.03 0.07 -0.04 2.70 2.69 1susA1 LYS 166 H -0.10 -0.16 -0.00 -0.55 8.42 7.61 1susA1 LYS 166 HA -1.40 0.13 0.33 -0.75 4.32 2.62 1susA1 LYS 166 HB2 -1.07 0.92 1.03 -0.04 1.87 2.71 1susA1 LYS 166 HB3 -0.55 -0.06 0.09 -0.04 1.79 1.23 1susA1 LYS 166 HG2 -1.13 0.02 0.10 -0.04 1.46 0.41 1susA1 LYS 166 HG3 -0.78 -0.05 0.04 -0.04 1.46 0.63 1susA1 LYS 166 HD2 -0.77 0.07 0.00 -0.04 1.69 0.96 1susA1 LYS 166 HD3 -1.42 -0.19 -0.09 -0.04 1.68 -0.06 1susA1 LYS 166 HE2 -0.63 0.46 0.14 -0.04 2.99 2.92 1susA1 LYS 166 HE3 -0.85 -0.08 0.07 -0.04 2.99 2.08 1susA1 ASP 167 H -0.29 0.26 -0.09 -0.55 8.40 7.73 1susA1 ASP 167 HA -1.08 0.18 0.50 -0.75 4.63 3.48 1susA1 ASP 167 HB2 -0.96 0.07 0.15 -0.04 2.71 1.93 1susA1 ASP 167 HB3 -1.73 0.08 0.09 -0.04 2.70 1.10 1susA1 ASN 168 H -0.20 -0.36 -0.71 -0.55 8.53 6.71 1susA1 ASN 168 HA -0.29 0.35 0.95 -0.75 4.76 5.02 1susA1 ASN 168 HB2 -0.18 -0.17 0.03 -0.04 2.88 2.52 1susA1 ASN 168 HB3 -1.11 0.01 0.04 -0.04 2.79 1.69 1susA1 ASN 168 HD21 -0.09 0.10 -0.03 -0.04 7.03 6.96 1susA1 ASN 168 HD22 -0.07 -0.10 -0.03 -0.04 7.74 7.49 1susA1 TYR 169 H 0.05 0.39 -0.06 -0.55 8.29 8.12 1susA1 TYR 169 HA 0.18 0.02 0.37 -0.75 4.56 4.38 1susA1 TYR 169 HB2 -0.13 0.17 0.17 -0.04 3.06 3.23 1susA1 TYR 169 HB3 -0.22 0.10 -0.04 -0.04 2.98 2.78 1susA1 TYR 169 HD2 -0.01 -0.14 -0.06 -0.04 7.15 6.90 1susA1 TYR 169 HE2 0.01 -0.00 -0.28 -0.04 6.85 6.54 1susA1 LEU 170 H -0.01 0.20 -0.09 -0.55 8.37 7.92 1susA1 LEU 170 HA -0.02 0.13 0.41 -0.75 4.35 4.12 1susA1 LEU 170 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.60 1susA1 LEU 170 HB3 -0.01 0.07 -0.13 -0.04 1.64 1.52 1susA1 LEU 170 HG -0.02 0.05 -0.04 -0.04 1.64 1.58 1susA1 LEU 170 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1susA1 LEU 170 HD23 -0.09 0.02 0.01 -0.04 0.89 0.79 1susA1 ASN 171 H -0.12 0.04 -0.46 -0.55 8.53 7.44 1susA1 ASN 171 HA -0.04 0.12 0.38 -0.75 4.76 4.46 1susA1 ASN 171 HB2 -0.35 0.07 0.11 -0.04 2.88 2.67 1susA1 ASN 171 HB3 -0.15 -0.00 0.00 -0.04 2.79 2.60 1susA1 ASN 171 HD21 -0.10 0.07 0.05 -0.04 7.03 7.01 1susA1 ASN 171 HD22 -0.21 -0.09 0.13 -0.04 7.74 7.53 1susA1 TYR 172 H -0.14 0.39 -0.15 -0.55 8.29 7.84 1susA1 TYR 172 HA -0.02 0.03 0.44 -0.75 4.56 4.26 1susA1 TYR 172 HB2 0.05 0.13 0.15 -0.04 3.06 3.35 1susA1 TYR 172 HB3 -0.04 -0.00 -0.04 -0.04 2.98 2.86 1susA1 TYR 172 HD2 -0.06 0.03 -0.11 -0.04 7.15 6.97 1susA1 TYR 172 HE2 -0.00 -0.16 -0.08 -0.04 6.85 6.56 1susA1 HIS 173 H 0.26 0.62 -0.06 -0.55 8.41 8.69 1susA1 HIS 173 HA 0.15 -0.04 0.33 -0.75 4.63 4.31 1susA1 HIS 173 HB2 0.00 0.01 0.09 -0.04 3.26 3.32 1susA1 HIS 173 HB3 -0.00 0.14 0.08 -0.04 3.20 3.37 1susA1 HIS 173 HD2 -0.01 0.03 -0.12 -0.04 6.97 6.82 1susA1 HIS 173 HE1 0.11 0.01 -0.09 -0.04 7.75 7.73 1susA1 LYS 174 H 0.06 0.32 -0.51 -0.55 8.42 7.74 1susA1 LYS 174 HA -0.06 0.05 0.36 -0.75 4.32 3.92 1susA1 LYS 174 HB2 0.00 0.18 0.10 -0.04 1.87 2.12 1susA1 LYS 174 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 1susA1 LYS 174 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.42 1susA1 LYS 174 HG3 0.03 0.07 0.01 -0.04 1.46 1.53 1susA1 LYS 174 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.56 1susA1 LYS 174 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1susA1 LYS 174 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1susA1 LYS 174 HE3 0.00 0.02 -0.03 -0.04 2.99 2.93 1susA1 ARG 175 H 0.00 0.32 -0.18 -0.55 8.46 8.06 1susA1 ARG 175 HA -0.07 0.24 0.93 -0.75 4.34 4.69 1susA1 ARG 175 HB2 -0.05 0.01 -0.07 -0.04 1.90 1.74 1susA1 ARG 175 HB3 -0.03 0.03 -0.03 -0.04 1.80 1.73 1susA1 ARG 175 HG2 0.04 0.07 0.08 -0.04 1.67 1.82 1susA1 ARG 175 HG3 0.02 -0.10 -0.11 -0.04 1.67 1.43 1susA1 ARG 175 HD2 -0.00 -0.08 -0.18 -0.04 3.22 2.91 1susA1 ARG 175 HD3 0.03 0.49 0.16 -0.04 3.22 3.86 1susA1 LEU 176 H -0.02 0.61 0.05 -0.55 8.37 8.47 1susA1 LEU 176 HA -0.11 0.05 0.40 -0.75 4.35 3.94 1susA1 LEU 176 HB2 0.03 0.08 -0.09 -0.04 1.64 1.62 1susA1 LEU 176 HB3 -0.04 0.03 -0.13 -0.04 1.64 1.45 1susA1 LEU 176 HG -0.20 0.01 -0.09 -0.04 1.64 1.32 1susA1 LEU 176 HD13 -0.17 0.00 -0.10 -0.04 0.93 0.62 1susA1 LEU 176 HD23 -0.11 -0.04 -0.21 -0.04 0.89 0.49 1susA1 ILE 177 H -0.19 0.48 -0.21 -0.55 8.25 7.78 1susA1 ILE 177 HA -0.10 0.02 0.27 -0.75 4.18 3.62 1susA1 ILE 177 HB -0.44 0.02 0.06 -0.04 1.89 1.49 1susA1 ILE 177 HG12 -0.10 -0.03 -0.04 -0.04 1.49 1.29 1susA1 ILE 177 HG13 -0.07 0.05 0.04 -0.04 1.21 1.20 1susA1 ILE 177 HG23 -0.14 0.02 -0.22 -0.04 0.93 0.54 1susA1 ILE 177 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.76 1susA1 ASP 178 H -0.13 0.23 -0.68 -0.55 8.40 7.27 1susA1 ASP 178 HA -0.08 0.20 0.86 -0.75 4.63 4.86 1susA1 ASP 178 HB2 -0.23 0.08 0.02 -0.04 2.71 2.55 1susA1 ASP 178 HB3 -0.41 -0.03 0.08 -0.04 2.70 2.31 1susA1 LEU 179 H -0.10 0.33 -0.13 -0.55 8.37 7.93 1susA1 LEU 179 HA -0.01 0.15 0.79 -0.75 4.35 4.53 1susA1 LEU 179 HB2 -0.09 0.00 0.11 -0.04 1.64 1.62 1susA1 LEU 179 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 1susA1 LEU 179 HG -0.12 0.28 -0.05 -0.04 1.64 1.71 1susA1 LEU 179 HD13 -0.10 -0.05 -0.13 -0.04 0.93 0.60 1susA1 LEU 179 HD23 -0.03 0.01 -0.26 -0.04 0.89 0.56 1susA1 VAL 180 H -0.03 0.38 0.04 -0.55 8.24 8.08 1susA1 VAL 180 HA 0.08 0.07 0.48 -0.75 4.13 4.01 1susA1 VAL 180 HB 0.01 0.09 -0.25 -0.04 2.12 1.92 1susA1 VAL 180 HG13 0.00 -0.03 -0.26 -0.04 0.97 0.65 1susA1 VAL 180 HG23 -0.05 -0.04 -0.07 -0.04 0.95 0.75 1susA1 LYS 181 H 0.06 0.53 0.18 -0.55 8.42 8.63 1susA1 LYS 181 HA 0.03 0.10 0.52 -0.75 4.32 4.21 1susA1 LYS 181 HB2 0.02 -0.10 0.19 -0.04 1.87 1.94 1susA1 LYS 181 HB3 0.03 0.32 0.01 -0.04 1.79 2.11 1susA1 LYS 181 HG2 0.04 0.06 0.12 -0.04 1.46 1.64 1susA1 LYS 181 HG3 0.03 -0.28 -0.03 -0.04 1.46 1.14 1susA1 LYS 181 HD2 0.04 0.06 -0.40 -0.04 1.69 1.34 1susA1 LYS 181 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.61 1susA1 LYS 181 HE2 0.01 -0.09 0.03 -0.04 2.99 2.90 1susA1 LYS 181 HE3 0.00 0.35 -0.00 -0.04 2.99 3.30 1susA1 VAL 182 H 0.02 0.14 0.13 -0.55 8.24 7.98 1susA1 VAL 182 HA 0.02 0.06 0.23 -0.75 4.13 3.69 1susA1 VAL 182 HB 0.02 0.10 -0.07 -0.04 2.12 2.13 1susA1 VAL 182 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1susA1 VAL 182 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 1susA1 GLY 183 H 0.02 0.00 -0.18 -0.55 8.43 7.73 1susA1 GLY 183 HA2 0.03 -0.01 0.38 -0.51 4.01 3.89 1susA1 GLY 183 HA3 0.03 0.01 0.28 -0.51 4.01 3.82 1susA1 GLY 184 H 0.04 0.12 -0.35 -0.55 8.43 7.70 1susA1 GLY 184 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 1susA1 GLY 184 HA3 0.05 0.07 0.92 -0.51 4.01 4.54 1susA1 VAL 185 H 0.07 -0.08 0.47 -0.55 8.24 8.15 1susA1 VAL 185 HA 0.09 0.37 0.68 -0.75 4.13 4.51 1susA1 VAL 185 HB 0.27 0.23 0.25 -0.04 2.12 2.83 1susA1 VAL 185 HG13 0.30 -0.07 -0.20 -0.04 0.97 0.96 1susA1 VAL 185 HG23 0.10 -0.01 -0.20 -0.04 0.95 0.81 1susA1 ILE 186 H 0.02 0.48 0.44 -0.55 8.25 8.64 1susA1 ILE 186 HA -0.33 0.21 0.90 -0.75 4.18 4.21 1susA1 ILE 186 HB -0.01 -0.06 0.12 -0.04 1.89 1.90 1susA1 ILE 186 HG12 -0.17 0.03 -0.08 -0.04 1.49 1.23 1susA1 ILE 186 HG13 -0.05 0.04 -0.39 -0.04 1.21 0.78 1susA1 ILE 186 HG23 -0.57 -0.03 -0.19 -0.04 0.93 0.10 1susA1 ILE 186 HD13 0.05 -0.00 -0.22 -0.04 0.88 0.67 1susA1 GLY 187 H -0.37 0.79 0.45 -0.55 8.43 8.76 1susA1 GLY 187 HA2 0.07 0.27 1.14 -0.51 4.01 4.98 1susA1 GLY 187 HA3 0.21 -0.02 0.36 -0.51 4.01 4.04 1susA1 TYR 188 H 0.14 0.54 0.26 -0.55 8.29 8.67 1susA1 TYR 188 HA -0.22 0.16 1.02 -0.75 4.56 4.76 1susA1 TYR 188 HB2 0.02 0.03 0.23 -0.04 3.06 3.30 1susA1 TYR 188 HB3 0.09 0.02 0.04 -0.04 2.98 3.08 1susA1 TYR 188 HD2 -0.41 0.04 0.01 -0.04 7.15 6.74 1susA1 TYR 188 HE2 -0.12 -0.01 -0.05 -0.04 6.85 6.63 1susA1 ASP 189 H -0.07 0.67 0.33 -0.55 8.40 8.78 1susA1 ASP 189 HA 0.21 0.10 0.86 -0.75 4.63 5.05 1susA1 ASP 189 HB2 -0.23 0.02 0.04 -0.04 2.71 2.49 1susA1 ASP 189 HB3 0.01 0.00 0.14 -0.04 2.70 2.81 1susA1 ASN 190 H 0.19 0.48 0.27 -0.55 8.53 8.92 1susA1 ASN 190 HA 0.21 0.08 0.30 -0.75 4.76 4.59 1susA1 ASN 190 HB2 0.17 0.32 0.15 -0.04 2.88 3.48 1susA1 ASN 190 HB3 0.49 -0.09 0.28 -0.04 2.79 3.43 1susA1 ASN 190 HD21 0.21 0.06 0.02 -0.04 7.03 7.27 1susA1 ASN 190 HD22 0.30 -0.05 0.09 -0.04 7.74 8.04 1susA1 THR 191 H 0.15 0.28 -0.17 -0.55 8.28 7.99 1susA1 THR 191 HA 0.06 0.11 0.31 -0.75 4.39 4.11 1susA1 THR 191 HB 0.06 0.03 0.02 -0.04 4.32 4.39 1susA1 THR 191 HG23 0.15 0.02 -0.15 -0.04 1.22 1.19 1susA1 LEU 192 H 0.15 0.36 -0.28 -0.55 8.37 8.05 1susA1 LEU 192 HA 0.09 0.24 0.74 -0.75 4.35 4.67 1susA1 LEU 192 HB2 0.08 0.06 -0.20 -0.04 1.64 1.53 1susA1 LEU 192 HB3 0.05 -0.03 0.01 -0.04 1.64 1.64 1susA1 LEU 192 HG 0.06 -0.11 -0.31 -0.04 1.64 1.24 1susA1 LEU 192 HD13 0.03 0.01 -0.18 -0.04 0.93 0.74 1susA1 LEU 192 HD23 0.04 0.06 -0.12 -0.04 0.89 0.83 1susA1 TRP 193 H 0.31 0.41 -0.19 -0.55 7.97 7.95 1susA1 TRP 193 HA 0.01 0.04 0.37 -0.75 4.62 4.29 1susA1 TRP 193 HB2 -0.01 0.15 -0.01 -0.04 3.23 3.32 1susA1 TRP 193 HB3 -0.01 -0.03 -0.13 -0.04 3.23 3.02 1susA1 TRP 193 HD1 -0.01 0.00 -0.04 -0.04 7.22 7.13 1susA1 TRP 193 HE1 0.02 0.23 0.16 -0.04 10.20 10.57 1susA1 TRP 193 HE3 0.01 0.07 0.11 -0.04 7.59 7.75 1susA1 TRP 193 HZ2 0.33 -0.04 -0.12 -0.04 7.44 7.58 1susA1 TRP 193 HZ3 0.03 0.02 0.01 -0.04 7.13 7.15 1susA1 TRP 193 HH2 0.20 -0.02 -0.02 -0.04 7.19 7.31 1susA1 ASN 194 H 0.02 0.11 -0.11 -0.55 8.53 8.00 1susA1 ASN 194 HA -0.10 0.04 0.25 -0.75 4.76 4.20 1susA1 ASN 194 HB2 -0.50 -0.07 -0.29 -0.04 2.88 1.97 1susA1 ASN 194 HB3 -0.34 0.06 0.22 -0.04 2.79 2.69 1susA1 ASN 194 HD21 -0.13 0.03 0.05 -0.04 7.03 6.93 1susA1 ASN 194 HD22 -0.20 -0.02 0.10 -0.04 7.74 7.58 1susA1 GLY 195 H 0.03 0.56 -0.29 -0.55 8.43 8.19 1susA1 GLY 195 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 1susA1 GLY 195 HA3 -0.01 0.12 0.42 -0.51 4.01 4.02 1susA1 SER 196 H -0.04 0.37 -0.66 -0.55 8.46 7.58 1susA1 SER 196 HA -0.00 0.02 0.30 -0.75 4.49 4.06 1susA1 SER 196 HB2 0.04 -0.06 0.07 -0.04 3.95 3.96 1susA1 SER 196 HB3 -0.10 0.01 0.09 -0.04 3.93 3.89 1susA1 VAL 197 H 0.08 0.10 -0.92 -0.55 8.24 6.95 1susA1 VAL 197 HA 0.05 0.07 0.39 -0.75 4.13 3.88 1susA1 VAL 197 HB 0.03 -0.00 0.10 -0.04 2.12 2.21 1susA1 VAL 197 HG13 0.10 0.01 -0.16 -0.04 0.97 0.88 1susA1 VAL 197 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 1susA1 VAL 198 H 0.02 0.28 -0.52 -0.55 8.24 7.47 1susA1 VAL 198 HA 0.00 0.12 0.52 -0.75 4.13 4.03 1susA1 VAL 198 HB 0.00 -0.05 0.14 -0.04 2.12 2.18 1susA1 VAL 198 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.70 1susA1 VAL 198 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1susA1 ALA 199 H 0.01 0.27 -0.06 -0.55 8.40 8.07 1susA1 ALA 199 HA -0.01 0.10 0.52 -0.75 4.34 4.19 1susA1 ALA 199 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1susA1 PRO 200 HA -0.01 0.13 0.37 -0.51 4.44 4.43 1susA1 PRO 200 HB2 -0.01 0.02 -0.11 -0.04 2.28 2.15 1susA1 PRO 200 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1susA1 PRO 200 HG2 -0.01 -0.09 0.05 -0.04 2.03 1.94 1susA1 PRO 200 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 1susA1 PRO 200 HD2 -0.01 0.05 0.21 -0.04 3.68 3.90 1susA1 PRO 200 HD3 -0.01 0.19 0.23 -0.04 3.65 4.03 1susA1 PRO 201 HA -0.01 0.03 0.38 -0.51 4.44 4.33 1susA1 PRO 201 HB2 -0.01 0.00 0.24 -0.04 2.28 2.47 1susA1 PRO 201 HB3 -0.01 0.01 0.13 -0.04 2.02 2.10 1susA1 PRO 201 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1susA1 PRO 201 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1susA1 PRO 201 HD2 -0.01 0.07 0.11 -0.04 3.68 3.82 1susA1 PRO 201 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 1susA1 ASP 202 H -0.01 0.12 0.45 -0.55 8.40 8.42 1susA1 ASP 202 HA -0.00 -0.02 0.30 -0.75 4.63 4.15 1susA1 ASP 202 HB2 -0.00 -0.07 0.18 -0.04 2.71 2.78 1susA1 ASP 202 HB3 -0.00 0.34 0.33 -0.04 2.70 3.33 1susA1 ALA 203 H -0.01 0.13 0.17 -0.55 8.40 8.15 1susA1 ALA 203 HA -0.01 0.20 0.91 -0.75 4.34 4.69 1susA1 ALA 203 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1susA1 PRO 204 HA -0.01 -0.09 0.34 -0.51 4.44 4.18 1susA1 PRO 204 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 1susA1 PRO 204 HB3 0.00 0.01 0.04 -0.04 2.02 2.02 1susA1 PRO 204 HG2 -0.00 0.04 0.02 -0.04 2.03 2.04 1susA1 PRO 204 HG3 -0.00 -0.00 0.01 -0.04 2.03 1.99 1susA1 PRO 204 HD2 -0.00 0.13 0.06 -0.04 3.68 3.83 1susA1 PRO 204 HD3 -0.00 0.14 -0.68 -0.04 3.65 3.06 1susA1 LEU 205 H -0.01 0.10 0.16 -0.55 8.37 8.07 1susA1 LEU 205 HA -0.04 0.21 0.88 -0.75 4.35 4.65 1susA1 LEU 205 HB2 -0.08 -0.05 0.01 -0.04 1.64 1.49 1susA1 LEU 205 HB3 -0.08 0.04 0.13 -0.04 1.64 1.70 1susA1 LEU 205 HG -0.02 0.17 -0.17 -0.04 1.64 1.57 1susA1 LEU 205 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1susA1 LEU 205 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1susA1 ARG 206 H -0.09 0.16 0.17 -0.55 8.46 8.14 1susA1 ARG 206 HA 0.03 0.11 0.47 -0.75 4.34 4.20 1susA1 ARG 206 HB2 -0.31 -0.15 0.14 -0.04 1.90 1.53 1susA1 ARG 206 HB3 0.20 -0.00 0.15 -0.04 1.80 2.11 1susA1 ARG 206 HG2 -0.07 0.04 0.16 -0.04 1.67 1.75 1susA1 ARG 206 HG3 0.13 0.05 0.09 -0.04 1.67 1.89 1susA1 ARG 206 HD2 0.04 0.08 0.04 -0.04 3.22 3.33 1susA1 ARG 206 HD3 0.08 -0.01 0.05 -0.04 3.22 3.30 1susA1 LYS 207 H 0.09 0.19 0.22 -0.55 8.42 8.37 1susA1 LYS 207 HA 0.06 0.14 0.39 -0.75 4.32 4.15 1susA1 LYS 207 HB2 0.06 0.08 0.17 -0.04 1.87 2.14 1susA1 LYS 207 HB3 0.11 -0.04 0.16 -0.04 1.79 1.98 1susA1 LYS 207 HG2 0.05 -0.03 -0.18 -0.04 1.46 1.26 1susA1 LYS 207 HG3 0.05 0.01 0.06 -0.04 1.46 1.55 1susA1 LYS 207 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1susA1 LYS 207 HD3 0.03 0.04 0.03 -0.04 1.68 1.74 1susA1 LYS 207 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 1susA1 LYS 207 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1susA1 TYR 208 H 0.36 0.07 -0.23 -0.55 8.29 7.94 1susA1 TYR 208 HA 0.11 0.12 0.52 -0.75 4.56 4.55 1susA1 TYR 208 HB2 0.25 0.03 0.07 -0.04 3.06 3.37 1susA1 TYR 208 HB3 0.12 0.01 0.08 -0.04 2.98 3.15 1susA1 TYR 208 HD2 0.32 -0.04 -0.06 -0.04 7.15 7.33 1susA1 TYR 208 HE2 0.01 0.05 -0.01 -0.04 6.85 6.86 1susA1 VAL 209 H -0.64 0.13 -0.14 -0.55 8.24 7.03 1susA1 VAL 209 HA 0.56 0.06 0.41 -0.75 4.13 4.41 1susA1 VAL 209 HB -0.71 0.07 0.07 -0.04 2.12 1.51 1susA1 VAL 209 HG13 -1.06 -0.01 0.07 -0.04 0.97 -0.07 1susA1 VAL 209 HG23 -0.14 0.04 -0.15 -0.04 0.95 0.66 1susA1 ARG 210 H 0.03 0.46 -0.27 -0.55 8.46 8.12 1susA1 ARG 210 HA 0.08 0.08 0.38 -0.75 4.34 4.13 1susA1 ARG 210 HB2 0.03 -0.02 -0.00 -0.04 1.90 1.86 1susA1 ARG 210 HB3 0.06 0.06 0.05 -0.04 1.80 1.93 1susA1 ARG 210 HG2 0.06 0.01 -0.26 -0.04 1.67 1.45 1susA1 ARG 210 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.61 1susA1 ARG 210 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1susA1 ARG 210 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 1susA1 TYR 211 H 0.21 0.35 -0.27 -0.55 8.29 8.04 1susA1 TYR 211 HA -0.01 0.06 0.47 -0.75 4.56 4.32 1susA1 TYR 211 HB2 -0.04 0.06 0.16 -0.04 3.06 3.19 1susA1 TYR 211 HB3 -0.14 0.06 0.26 -0.04 2.98 3.13 1susA1 TYR 211 HD2 -0.65 0.02 -0.00 -0.04 7.15 6.47 1susA1 TYR 211 HE2 -0.20 -0.03 -0.02 -0.04 6.85 6.55 1susA1 TYR 212 H 0.24 0.63 0.06 -0.55 8.29 8.68 1susA1 TYR 212 HA -0.09 -0.03 0.44 -0.75 4.56 4.12 1susA1 TYR 212 HB2 0.05 0.12 0.12 -0.04 3.06 3.32 1susA1 TYR 212 HB3 -0.86 -0.03 0.10 -0.04 2.98 2.14 1susA1 TYR 212 HD2 0.16 -0.02 0.01 -0.04 7.15 7.26 1susA1 TYR 212 HE2 0.07 -0.11 -0.02 -0.04 6.85 6.74 1susA1 ARG 213 H 0.14 0.36 -0.64 -0.55 8.46 7.76 1susA1 ARG 213 HA -0.09 -0.01 0.35 -0.75 4.34 3.84 1susA1 ARG 213 HB2 0.29 0.19 0.09 -0.04 1.90 2.43 1susA1 ARG 213 HB3 0.06 0.11 0.08 -0.04 1.80 2.01 1susA1 ARG 213 HG2 0.02 -0.06 -0.25 -0.04 1.67 1.33 1susA1 ARG 213 HG3 0.17 -0.09 -0.15 -0.04 1.67 1.56 1susA1 ARG 213 HD2 0.05 0.15 -0.06 -0.04 3.22 3.32 1susA1 ARG 213 HD3 0.10 -0.05 -0.08 -0.04 3.22 3.15 1susA1 ASP 214 H -0.18 0.38 -0.12 -0.55 8.40 7.93 1susA1 ASP 214 HA -0.19 0.08 0.41 -0.75 4.63 4.18 1susA1 ASP 214 HB2 -0.63 0.02 0.10 -0.04 2.71 2.16 1susA1 ASP 214 HB3 -0.38 -0.02 0.06 -0.04 2.70 2.32 1susA1 PHE 215 H -0.28 0.21 -0.30 -0.55 8.34 7.41 1susA1 PHE 215 HA -0.17 0.04 0.39 -0.75 4.62 4.12 1susA1 PHE 215 HB2 -0.25 0.14 0.02 -0.04 3.15 3.02 1susA1 PHE 215 HB3 -0.23 0.01 -0.13 -0.04 3.06 2.67 1susA1 PHE 215 HD2 -0.29 0.04 0.03 -0.04 7.28 7.02 1susA1 PHE 215 HE2 -0.52 0.03 0.01 -0.04 7.38 6.86 1susA1 PHE 215 HZ -0.13 0.02 0.01 -0.04 7.32 7.19 1susA1 VAL 216 H -0.18 0.44 -0.19 -0.55 8.24 7.75 1susA1 VAL 216 HA -0.19 -0.02 0.43 -0.75 4.13 3.60 1susA1 VAL 216 HB -0.17 0.11 0.13 -0.04 2.12 2.15 1susA1 VAL 216 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.73 1susA1 VAL 216 HG23 -0.63 0.07 0.03 -0.04 0.95 0.37 1susA1 LEU 217 H -0.10 0.57 -0.01 -0.55 8.37 8.29 1susA1 LEU 217 HA -0.05 0.04 0.38 -0.75 4.35 3.97 1susA1 LEU 217 HB2 -0.09 0.07 0.14 -0.04 1.64 1.72 1susA1 LEU 217 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.55 1susA1 LEU 217 HG -0.03 0.09 0.10 -0.04 1.64 1.75 1susA1 LEU 217 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1susA1 LEU 217 HD23 -0.01 0.00 0.07 -0.04 0.89 0.91 1susA1 GLU 218 H -0.12 0.47 -0.27 -0.55 8.60 8.13 1susA1 GLU 218 HA -0.08 0.03 0.40 -0.75 4.29 3.89 1susA1 GLU 218 HB2 -0.14 0.04 0.10 -0.04 2.09 2.05 1susA1 GLU 218 HB3 -0.10 0.08 0.15 -0.04 1.99 2.08 1susA1 GLU 218 HG2 -0.05 -0.03 -0.24 -0.04 2.34 1.97 1susA1 GLU 218 HG3 -0.07 -0.00 0.01 -0.04 2.34 2.24 1susA1 LEU 219 H -0.08 0.60 -0.11 -0.55 8.37 8.23 1susA1 LEU 219 HA -0.10 -0.08 0.43 -0.75 4.35 3.85 1susA1 LEU 219 HB2 -0.10 0.05 0.19 -0.04 1.64 1.75 1susA1 LEU 219 HB3 -0.11 0.21 0.30 -0.04 1.64 2.01 1susA1 LEU 219 HG -0.04 -0.12 -0.00 -0.04 1.64 1.43 1susA1 LEU 219 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.68 1susA1 LEU 219 HD23 -0.32 -0.04 -0.07 -0.04 0.89 0.43 1susA1 ASN 220 H -0.07 0.81 -0.03 -0.55 8.53 8.69 1susA1 ASN 220 HA -0.06 -0.04 0.40 -0.75 4.76 4.30 1susA1 ASN 220 HB2 -0.04 0.13 0.14 -0.04 2.88 3.06 1susA1 ASN 220 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.68 1susA1 ASN 220 HD21 0.01 0.37 0.07 -0.04 7.03 7.44 1susA1 ASN 220 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.61 1susA1 LYS 221 H -0.05 0.57 -0.13 -0.55 8.42 8.25 1susA1 LYS 221 HA -0.03 0.02 0.41 -0.75 4.32 3.96 1susA1 LYS 221 HB2 -0.05 0.09 0.18 -0.04 1.87 2.06 1susA1 LYS 221 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.68 1susA1 LYS 221 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 1susA1 LYS 221 HG3 -0.04 0.19 0.09 -0.04 1.46 1.66 1susA1 LYS 221 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.55 1susA1 LYS 221 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1susA1 LYS 221 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1susA1 LYS 221 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1susA1 ALA 222 H -0.06 0.52 -0.13 -0.55 8.40 8.18 1susA1 ALA 222 HA -0.03 0.01 0.35 -0.75 4.34 3.92 1susA1 ALA 222 HB3 -0.06 0.01 0.10 -0.04 1.41 1.41 1susA1 LEU 223 H -0.11 0.53 -0.13 -0.55 8.37 8.11 1susA1 LEU 223 HA -0.12 -0.02 0.38 -0.75 4.35 3.84 1susA1 LEU 223 HB2 -0.13 0.13 0.14 -0.04 1.64 1.74 1susA1 LEU 223 HB3 -0.06 0.01 -0.10 -0.04 1.64 1.44 1susA1 LEU 223 HG -0.15 -0.03 -0.05 -0.04 1.64 1.38 1susA1 LEU 223 HD13 -0.59 0.00 -0.05 -0.04 0.93 0.26 1susA1 LEU 223 HD23 -0.28 -0.02 -0.08 -0.04 0.89 0.46 1susA1 ALA 224 H -0.04 0.54 -0.18 -0.55 8.40 8.18 1susA1 ALA 224 HA -0.00 0.01 0.34 -0.75 4.34 3.93 1susA1 ALA 224 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 1susA1 VAL 225 H -0.01 0.33 -0.34 -0.55 8.24 7.66 1susA1 VAL 225 HA 0.00 0.12 0.65 -0.75 4.13 4.15 1susA1 VAL 225 HB -0.01 0.07 0.09 -0.04 2.12 2.23 1susA1 VAL 225 HG13 0.00 -0.04 -0.03 -0.04 0.97 0.87 1susA1 VAL 225 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.86 1susA1 ASP 226 H 0.01 0.32 -0.14 -0.55 8.40 8.03 1susA1 ASP 226 HA 0.04 0.03 0.47 -0.75 4.63 4.41 1susA1 ASP 226 HB2 0.06 0.05 0.08 -0.04 2.71 2.86 1susA1 ASP 226 HB3 0.07 0.05 0.16 -0.04 2.70 2.94 1susA1 PRO 227 HA 0.03 0.16 0.42 -0.51 4.44 4.53 1susA1 PRO 227 HB2 0.02 -0.04 0.02 -0.04 2.28 2.24 1susA1 PRO 227 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 1susA1 PRO 227 HG2 0.02 -0.05 0.11 -0.04 2.03 2.07 1susA1 PRO 227 HG3 0.02 0.13 0.15 -0.04 2.03 2.28 1susA1 PRO 227 HD2 0.03 -0.02 0.23 -0.04 3.68 3.87 1susA1 PRO 227 HD3 0.02 0.39 0.44 -0.04 3.65 4.47 1susA1 ARG 228 H 0.05 0.03 -0.35 -0.55 8.46 7.64 1susA1 ARG 228 HA 0.03 0.16 0.73 -0.75 4.34 4.50 1susA1 ARG 228 HB2 0.04 -0.07 0.01 -0.04 1.90 1.83 1susA1 ARG 228 HB3 0.02 0.24 0.13 -0.04 1.80 2.14 1susA1 ARG 228 HG2 0.01 0.00 -0.02 -0.04 1.67 1.63 1susA1 ARG 228 HG3 0.02 -0.09 -0.06 -0.04 1.67 1.50 1susA1 ARG 228 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 1susA1 ARG 228 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1susA1 ILE 229 H 0.06 0.44 -0.15 -0.55 8.25 8.05 1susA1 ILE 229 HA 0.06 0.29 1.06 -0.75 4.18 4.83 1susA1 ILE 229 HB 0.10 -0.27 0.02 -0.04 1.89 1.70 1susA1 ILE 229 HG12 0.12 -0.06 -0.03 -0.04 1.49 1.48 1susA1 ILE 229 HG13 0.07 0.21 -0.19 -0.04 1.21 1.26 1susA1 ILE 229 HG23 0.15 -0.03 -0.33 -0.04 0.93 0.68 1susA1 ILE 229 HD13 0.11 -0.03 -0.06 -0.04 0.88 0.85 1susA1 GLU 230 H 0.06 0.09 0.34 -0.55 8.60 8.54 1susA1 GLU 230 HA 0.04 0.26 0.92 -0.75 4.29 4.76 1susA1 GLU 230 HB2 0.04 0.07 0.12 -0.04 2.09 2.28 1susA1 GLU 230 HB3 0.05 -0.07 0.06 -0.04 1.99 1.99 1susA1 GLU 230 HG2 0.04 -0.04 -0.00 -0.04 2.34 2.29 1susA1 GLU 230 HG3 0.03 0.05 0.11 -0.04 2.34 2.48 1susA1 ILE 231 H 0.07 -0.31 0.27 -0.55 8.25 7.72 1susA1 ILE 231 HA 0.07 0.35 0.65 -0.75 4.18 4.51 1susA1 ILE 231 HB 0.05 -0.14 -0.13 -0.04 1.89 1.63 1susA1 ILE 231 HG12 0.03 0.39 0.02 -0.04 1.49 1.89 1susA1 ILE 231 HG13 0.03 -0.10 -0.38 -0.04 1.21 0.73 1susA1 ILE 231 HG23 0.04 0.02 -0.41 -0.04 0.93 0.54 1susA1 ILE 231 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 1susA1 CYS 232 H 0.07 0.29 0.20 -0.55 8.50 8.51 1susA1 CYS 232 HA 0.04 0.15 0.69 -0.75 4.58 4.70 1susA1 CYS 232 HB2 0.06 0.14 -0.08 -0.04 2.97 3.04 1susA1 CYS 232 HB3 0.08 -0.08 0.10 -0.04 2.97 3.04 1susA1 MET 233 H 0.03 0.25 0.10 -0.55 8.47 8.31 1susA1 MET 233 HA 0.05 0.11 0.88 -0.75 4.52 4.81 1susA1 MET 233 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 1susA1 MET 233 HB3 0.02 0.02 0.15 -0.04 2.03 2.18 1susA1 MET 233 HG2 0.04 -0.05 -0.18 -0.04 2.63 2.40 1susA1 MET 233 HG3 0.05 -0.04 -0.08 -0.04 2.56 2.45 1susA1 MET 233 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 1susA1 LEU 234 H 0.02 0.62 0.37 -0.55 8.37 8.84 1susA1 LEU 234 HA -0.04 0.24 0.78 -0.75 4.35 4.57 1susA1 LEU 234 HB2 -0.08 0.09 0.20 -0.04 1.64 1.81 1susA1 LEU 234 HB3 -0.19 -0.21 0.11 -0.04 1.64 1.30 1susA1 LEU 234 HG -0.11 0.06 -0.07 -0.04 1.64 1.48 1susA1 LEU 234 HD13 -0.68 -0.01 -0.03 -0.04 0.93 0.18 1susA1 LEU 234 HD23 -0.14 0.01 -0.02 -0.04 0.89 0.69 1susA1 PRO 235 HA 0.01 0.04 0.32 -0.51 4.44 4.30 1susA1 PRO 235 HB2 -0.01 -0.00 0.12 -0.04 2.28 2.35 1susA1 PRO 235 HB3 0.00 0.08 0.04 -0.04 2.02 2.10 1susA1 PRO 235 HG2 -0.02 -0.02 -0.06 -0.04 2.03 1.89 1susA1 PRO 235 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1susA1 PRO 235 HD2 -0.04 0.08 0.18 -0.04 3.68 3.86 1susA1 PRO 235 HD3 -0.01 0.29 0.21 -0.04 3.65 4.09 1susA1 VAL 236 H -0.06 0.34 -0.52 -0.55 8.24 7.46 1susA1 VAL 236 HA -0.01 0.13 0.64 -0.75 4.13 4.14 1susA1 VAL 236 HB -0.12 0.08 -0.04 -0.04 2.12 1.99 1susA1 VAL 236 HG13 -0.19 0.01 -0.02 -0.04 0.97 0.72 1susA1 VAL 236 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.77 1susA1 GLY 237 H 0.04 0.12 0.12 -0.55 8.43 8.17 1susA1 GLY 237 HA2 0.05 0.02 0.37 -0.51 4.01 3.95 1susA1 GLY 237 HA3 0.10 0.01 0.48 -0.51 4.01 4.09 1susA1 ASP 238 H 0.11 0.16 0.18 -0.55 8.40 8.30 1susA1 ASP 238 HA 0.03 0.19 0.73 -0.75 4.63 4.84 1susA1 ASP 238 HB2 0.08 0.08 0.06 -0.04 2.71 2.89 1susA1 ASP 238 HB3 0.16 -0.00 0.16 -0.04 2.70 2.97 1susA1 GLY 239 H 0.07 0.54 -0.35 -0.55 8.43 8.15 1susA1 GLY 239 HA2 0.06 0.24 0.38 -0.51 4.01 4.18 1susA1 GLY 239 HA3 0.09 0.01 0.52 -0.51 4.01 4.12 1susA1 ILE 240 H 0.07 0.61 0.35 -0.55 8.25 8.73 1susA1 ILE 240 HA 0.20 0.21 1.01 -0.75 4.18 4.83 1susA1 ILE 240 HB 0.19 0.02 -0.06 -0.04 1.89 2.00 1susA1 ILE 240 HG12 0.04 0.07 0.18 -0.04 1.49 1.74 1susA1 ILE 240 HG13 0.18 0.03 -0.02 -0.04 1.21 1.35 1susA1 ILE 240 HG23 0.35 -0.01 -0.12 -0.04 0.93 1.11 1susA1 ILE 240 HD13 0.18 -0.07 -0.38 -0.04 0.88 0.57 1susA1 THR 241 H 0.19 0.59 0.27 -0.55 8.28 8.77 1susA1 THR 241 HA 0.10 0.25 1.09 -0.75 4.39 5.08 1susA1 THR 241 HB 0.17 -0.04 0.22 -0.04 4.32 4.63 1susA1 THR 241 HG23 0.08 0.01 -0.22 -0.04 1.22 1.05 1susA1 ILE 242 H 0.12 0.65 0.31 -0.55 8.25 8.79 1susA1 ILE 242 HA 0.16 0.15 0.88 -0.75 4.18 4.61 1susA1 ILE 242 HB 0.15 0.05 0.20 -0.04 1.89 2.25 1susA1 ILE 242 HG12 0.31 0.04 -0.05 -0.04 1.49 1.75 1susA1 ILE 242 HG13 0.24 0.04 -0.05 -0.04 1.21 1.41 1susA1 ILE 242 HG23 0.14 -0.00 -0.21 -0.04 0.93 0.81 1susA1 ILE 242 HD13 0.29 -0.03 -0.21 -0.04 0.88 0.89 1susA1 CYS 243 H 0.11 0.68 0.47 -0.55 8.50 9.21 1susA1 CYS 243 HA 0.10 -0.00 1.03 -0.75 4.58 4.96 1susA1 CYS 243 HB2 0.14 -0.03 0.19 -0.04 2.97 3.23 1susA1 CYS 243 HB3 0.15 0.05 -0.02 -0.04 2.97 3.11 1susA1 ARG 244 H 0.08 -0.04 0.31 -0.55 8.46 8.25 1susA1 ARG 244 HA 0.07 -0.27 1.10 -0.75 4.34 4.49 1susA1 ARG 244 HB2 0.07 -0.00 0.04 -0.04 1.90 1.96 1susA1 ARG 244 HB3 0.06 -0.09 0.19 -0.04 1.80 1.92 1susA1 ARG 244 HG2 0.04 0.13 -0.24 -0.04 1.67 1.57 1susA1 ARG 244 HG3 0.05 0.20 0.19 -0.04 1.67 2.07 1susA1 ARG 244 HD2 0.05 -0.01 0.04 -0.04 3.22 3.25 1susA1 ARG 244 HD3 0.04 -0.11 -0.00 -0.04 3.22 3.11 1susA1 ARG 245 H 0.05 0.05 0.17 -0.55 8.46 8.18 1susA1 ARG 245 HA 0.05 0.12 0.67 -0.75 4.34 4.43 1susA1 ARG 245 HB2 0.03 -0.11 0.01 -0.04 1.90 1.79 1susA1 ARG 245 HB3 0.03 0.21 0.08 -0.04 1.80 2.07 1susA1 ARG 245 HG2 0.02 -0.15 -0.22 -0.04 1.67 1.28 1susA1 ARG 245 HG3 0.02 0.08 0.06 -0.04 1.67 1.79 1susA1 ARG 245 HD2 -0.00 0.07 -0.09 -0.04 3.22 3.16 1susA1 ARG 245 HD3 0.02 -0.01 -0.62 -0.04 3.22 2.57 1susA1 ILE 246 H 0.04 0.83 0.42 -0.55 8.25 8.99 1susA1 ILE 246 HA 0.03 0.22 0.96 -0.75 4.18 4.63 1susA1 ILE 246 HB 0.02 -0.07 0.08 -0.04 1.89 1.88 1susA1 ILE 246 HG12 0.04 0.11 -0.48 -0.04 1.49 1.11 1susA1 ILE 246 HG13 0.03 -0.01 -0.15 -0.04 1.21 1.04 1susA1 ILE 246 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 1susA1 ILE 246 HD13 0.03 0.04 -0.15 -0.04 0.88 0.75 1susA1 LYS 247 H 0.02 0.34 0.10 -0.55 8.42 8.32 1susA1 LYS 247 HA 0.02 0.09 0.23 -0.75 4.32 3.90 1susA1 LYS 247 HB2 0.01 -0.04 0.08 -0.04 1.87 1.89 1susA1 LYS 247 HB3 0.02 0.24 -0.04 -0.04 1.79 1.97 1susA1 LYS 247 HG2 0.02 0.07 -0.15 -0.04 1.46 1.36 1susA1 LYS 247 HG3 0.02 -0.05 0.03 -0.04 1.46 1.41 1susA1 LYS 247 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.53 1susA1 LYS 247 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1susA1 LYS 247 HE2 0.01 0.03 -0.05 -0.04 2.99 2.95 1susA1 LYS 247 HE3 0.02 0.12 -0.04 -0.04 2.99 3.05