============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 2 0.900 39.020 41.719 0.955 -99.200 -91.000 HIS 18 0.900 32.806 39.294 17.486 -99.200 -91.000 TYR 20 0.840 32.940 38.596 11.780 -99.200 -91.000 TYR 22 0.840 30.700 40.689 3.555 -99.200 -91.000 HIS 32 0.900 37.849 34.455 -0.233 -99.200 -91.000 TRP 37 1.040 39.576 47.192 15.862 -99.200 -91.000 TRP6 37 1.020 38.115 48.258 17.385 -99.200 -91.000 PHE 45 1.000 22.401 47.732 25.651 -99.200 -91.000 TYR 58 0.840 27.996 48.344 27.471 -99.200 -91.000 HIS 69 0.900 35.683 56.805 10.638 -99.200 -91.000 TYR 74 0.840 22.916 43.457 10.261 -99.200 -91.000 PHE 75 1.000 23.334 46.333 20.989 -99.200 -91.000 TYR 76 0.840 21.181 40.563 14.857 -99.200 -91.000 TYR 92 0.840 18.901 48.223 29.080 -99.200 -91.000 TYR 93 0.840 17.025 46.600 22.037 -99.200 -91.000 TYR 98 0.840 19.678 61.166 21.021 -99.200 -91.000 TRP 99 1.040 26.012 56.571 21.423 -99.200 -91.000 TRP6 99 1.020 27.334 55.397 19.836 -99.200 -91.000 PHE 100 1.000 24.815 52.145 17.135 -99.200 -91.000 TRP 106 1.040 30.103 53.271 14.737 -99.200 -91.000 TRP6 106 1.020 31.220 51.262 14.197 -99.200 -91.000 PHE 122 1.000 21.841 34.904 13.258 -99.200 -91.000 TRP 124 1.040 23.481 23.683 11.127 -99.200 -91.000 TRP6 124 1.020 23.512 24.200 8.810 -99.200 -91.000 TYR 129 0.840 32.978 30.713 6.731 -99.200 -91.000 PHE 152 1.000 17.453 18.238 15.136 -99.200 -91.000 HIS 163 0.900 7.450 31.987 16.124 -99.200 -91.000 TYR 171 0.840 28.964 29.200 0.813 -99.200 -91.000 TYR 178 0.840 13.216 21.317 16.300 -99.200 -91.000 HIS 180 0.900 12.791 23.709 21.375 -99.200 -91.000 PHE 182 1.000 14.878 22.947 25.022 -99.200 -91.000 HIS 192 0.900 22.113 31.445 39.373 -99.200 -91.000 PHE 194 1.000 19.612 21.151 39.510 -99.200 -91.000 PHE 201 1.000 27.868 22.281 43.816 -99.200 -91.000 TYR 205 0.840 31.956 24.206 46.938 -99.200 -91.000 HIS 232 0.900 13.340 24.620 30.853 -99.200 -91.000 TRP 250 1.040 24.600 15.044 17.792 -99.200 -91.000 TRP6 250 1.020 22.952 16.734 17.572 -99.200 -91.000 TYR 251 0.840 31.845 19.144 14.401 -99.200 -91.000 PHE 265 1.000 36.083 16.911 33.333 -99.200 -91.000 HIS 266 0.900 43.662 12.391 27.967 -99.200 -91.000 PHE 267 1.000 36.635 14.643 27.755 -99.200 -91.000 HIS 287 0.900 32.056 9.314 44.238 -99.200 -91.000 TRP 290 1.040 36.544 22.722 47.834 -99.200 -91.000 TRP6 290 1.020 36.685 23.054 45.490 -99.200 -91.000 TYR 297 0.840 44.318 20.113 39.349 -99.200 -91.000 TYR 302 0.840 34.015 29.268 35.061 -99.200 -91.000 TYR 304 0.840 31.972 26.743 41.946 -99.200 -91.000 TYR 306 0.840 36.090 22.214 36.023 -99.200 -91.000 TYR 312 0.840 24.067 22.079 31.912 -99.200 -91.000 TYR 313 0.840 28.495 20.819 29.784 -99.200 -91.000 TYR 314 0.840 25.148 10.460 30.898 -99.200 -91.000 TYR 321 0.840 19.848 18.611 23.471 -99.200 -91.000 HIS 330 0.900 33.149 15.449 15.869 -99.200 -91.000 TYR 331 0.840 36.399 19.699 23.080 -99.200 -91.000 TRP 340 1.040 26.714 34.539 18.952 -99.200 -91.000 TRP6 340 1.020 25.272 36.170 18.036 -99.200 -91.000 HIS 347 0.900 19.715 34.159 7.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aaqA1 LYS 41 HA -0.16 -0.07 0.21 -0.75 4.32 3.55 3aaqA1 HIS 42 H 0.00 0.19 0.14 -0.55 8.41 8.20 3aaqA1 HIS 42 HA -0.06 0.12 0.82 -0.75 4.63 4.75 3aaqA1 HIS 42 HB2 -0.03 -0.01 0.07 -0.04 3.26 3.25 3aaqA1 HIS 42 HB3 -0.08 0.18 0.18 -0.04 3.20 3.44 3aaqA1 HIS 42 HD2 0.01 -0.01 -0.08 -0.04 6.97 6.85 3aaqA1 HIS 42 HE1 0.05 -0.05 -0.06 -0.04 7.75 7.64 3aaqA1 SER 43 H -0.20 0.28 0.30 -0.55 8.46 8.29 3aaqA1 SER 43 HA -0.14 0.10 0.72 -0.75 4.49 4.41 3aaqA1 SER 43 HB2 -1.35 0.03 0.07 -0.04 3.95 2.67 3aaqA1 SER 43 HB3 -0.53 0.01 0.06 -0.04 3.93 3.44 3aaqA1 CYS 44 H -0.02 0.22 0.26 -0.55 8.50 8.42 3aaqA1 CYS 44 HA 0.14 0.32 0.95 -0.75 4.58 5.24 3aaqA1 CYS 44 HB2 0.04 0.01 0.06 -0.04 2.97 3.04 3aaqA1 CYS 44 HB3 0.10 -0.03 -0.03 -0.04 2.97 2.96 3aaqA1 ILE 45 H 0.28 0.61 0.35 -0.55 8.25 8.93 3aaqA1 ILE 45 HA 0.22 0.22 0.74 -0.75 4.18 4.60 3aaqA1 ILE 45 HB 0.26 0.04 -0.11 -0.04 1.89 2.04 3aaqA1 ILE 45 HG12 0.17 0.06 -0.17 -0.04 1.49 1.51 3aaqA1 ILE 45 HG13 0.27 0.04 0.01 -0.04 1.21 1.49 3aaqA1 ILE 45 HG23 0.11 -0.02 -0.10 -0.04 0.93 0.88 3aaqA1 ILE 45 HD13 -0.21 -0.04 -0.18 -0.04 0.88 0.40 3aaqA1 ALA 46 H 0.24 0.74 0.31 -0.55 8.40 9.14 3aaqA1 ALA 46 HA 0.18 0.30 1.14 -0.75 4.34 5.20 3aaqA1 ALA 46 HB3 0.32 -0.01 0.01 -0.04 1.41 1.69 3aaqA1 VAL 47 H 0.08 0.74 0.34 -0.55 8.24 8.85 3aaqA1 VAL 47 HA -0.04 0.18 0.94 -0.75 4.13 4.45 3aaqA1 VAL 47 HB -0.06 -0.06 0.10 -0.04 2.12 2.06 3aaqA1 VAL 47 HG13 -0.33 -0.03 -0.08 -0.04 0.97 0.49 3aaqA1 VAL 47 HG23 -0.12 0.03 -0.22 -0.04 0.95 0.61 3aaqA1 ILE 48 H -0.09 0.88 0.38 -0.55 8.25 8.87 3aaqA1 ILE 48 HA -0.12 0.33 1.12 -0.75 4.18 4.76 3aaqA1 ILE 48 HB -0.23 -0.09 0.20 -0.04 1.89 1.73 3aaqA1 ILE 48 HG12 -0.08 0.03 -0.11 -0.04 1.49 1.29 3aaqA1 ILE 48 HG13 -0.04 -0.03 -0.24 -0.04 1.21 0.86 3aaqA1 ILE 48 HG23 -0.25 -0.03 -0.33 -0.04 0.93 0.28 3aaqA1 ILE 48 HD13 0.12 0.01 -0.15 -0.04 0.88 0.81 3aaqA1 ASP 49 H -0.09 0.81 0.28 -0.55 8.40 8.86 3aaqA1 ASP 49 HA 0.21 0.24 0.85 -0.75 4.63 5.18 3aaqA1 ASP 49 HB2 -0.34 -0.01 0.06 -0.04 2.71 2.37 3aaqA1 ASP 49 HB3 0.03 0.12 0.26 -0.04 2.70 3.06 3aaqA1 ALA 50 H -0.05 0.73 0.12 -0.55 8.40 8.66 3aaqA1 ALA 50 HA -0.04 0.14 0.85 -0.75 4.34 4.53 3aaqA1 ALA 50 HB3 -0.39 -0.01 -0.00 -0.04 1.41 0.97 3aaqA1 GLY 51 H 0.10 0.62 0.30 -0.55 8.43 8.91 3aaqA1 GLY 51 HA2 0.12 -0.07 0.52 -0.51 4.01 4.07 3aaqA1 GLY 51 HA3 0.14 0.06 0.38 -0.51 4.01 4.08 3aaqA1 SER 52 H 0.08 0.06 0.22 -0.55 8.46 8.27 3aaqA1 SER 52 HA 0.06 0.11 0.49 -0.75 4.49 4.40 3aaqA1 SER 52 HB2 0.05 0.19 0.09 -0.04 3.95 4.24 3aaqA1 SER 52 HB3 0.05 -0.18 0.15 -0.04 3.93 3.91 3aaqA1 THR 53 H 0.09 -0.01 -0.11 -0.55 8.28 7.70 3aaqA1 THR 53 HA 0.08 0.28 0.99 -0.75 4.39 4.99 3aaqA1 THR 53 HB 0.08 0.10 0.10 -0.04 4.32 4.56 3aaqA1 THR 53 HG23 0.08 -0.02 -0.09 -0.04 1.22 1.16 3aaqA1 GLY 54 H 0.11 0.09 -0.13 -0.55 8.43 7.95 3aaqA1 GLY 54 HA2 0.14 0.25 0.17 -0.51 4.01 4.07 3aaqA1 GLY 54 HA3 0.08 0.13 0.26 -0.51 4.01 3.97 3aaqA1 SER 55 H 0.07 0.68 0.31 -0.55 8.46 8.98 3aaqA1 SER 55 HA 0.04 0.20 1.19 -0.75 4.49 5.16 3aaqA1 SER 55 HB2 0.05 0.08 0.02 -0.04 3.95 4.06 3aaqA1 SER 55 HB3 0.00 0.01 -0.08 -0.04 3.93 3.81 3aaqA1 ARG 56 H -0.07 0.45 0.26 -0.55 8.46 8.54 3aaqA1 ARG 56 HA -0.20 0.41 1.10 -0.75 4.34 4.90 3aaqA1 ARG 56 HB2 -0.04 -0.12 0.21 -0.04 1.90 1.91 3aaqA1 ARG 56 HB3 -0.41 0.08 -0.02 -0.04 1.80 1.40 3aaqA1 ARG 56 HG2 -0.01 -0.02 -0.08 -0.04 1.67 1.52 3aaqA1 ARG 56 HG3 -0.10 0.10 -0.10 -0.04 1.67 1.53 3aaqA1 ARG 56 HD2 0.02 0.03 -0.22 -0.04 3.22 3.01 3aaqA1 ARG 56 HD3 0.00 -0.12 -0.66 -0.04 3.22 2.40 3aaqA1 LEU 57 H -0.24 0.68 0.39 -0.55 8.37 8.65 3aaqA1 LEU 57 HA -0.16 0.13 0.98 -0.75 4.35 4.55 3aaqA1 LEU 57 HB2 -0.09 -0.04 0.01 -0.04 1.64 1.48 3aaqA1 LEU 57 HB3 -0.07 0.07 0.18 -0.04 1.64 1.78 3aaqA1 LEU 57 HG 0.12 -0.04 -0.51 -0.04 1.64 1.17 3aaqA1 LEU 57 HD13 0.00 -0.00 -0.18 -0.04 0.93 0.71 3aaqA1 LEU 57 HD23 0.40 0.02 -0.12 -0.04 0.89 1.15 3aaqA1 HIS 58 H -0.05 0.61 0.33 -0.55 8.41 8.75 3aaqA1 HIS 58 HA -0.21 0.29 1.05 -0.75 4.63 5.01 3aaqA1 HIS 58 HB2 -0.23 -0.06 0.19 -0.04 3.26 3.11 3aaqA1 HIS 58 HB3 -0.81 0.03 -0.03 -0.04 3.20 2.35 3aaqA1 HIS 58 HD2 -0.25 0.09 -0.03 -0.04 6.97 6.73 3aaqA1 HIS 58 HE1 -0.11 -0.00 -0.09 -0.04 7.75 7.50 3aaqA1 ILE 59 H 0.00 0.57 0.23 -0.55 8.25 8.50 3aaqA1 ILE 59 HA 0.10 0.30 1.15 -0.75 4.18 4.97 3aaqA1 ILE 59 HB 0.23 -0.11 0.14 -0.04 1.89 2.11 3aaqA1 ILE 59 HG12 0.32 0.04 -0.11 -0.04 1.49 1.69 3aaqA1 ILE 59 HG13 0.33 -0.11 -0.28 -0.04 1.21 1.10 3aaqA1 ILE 59 HG23 0.14 0.03 -0.17 -0.04 0.93 0.88 3aaqA1 ILE 59 HD13 0.31 0.02 -0.12 -0.04 0.88 1.06 3aaqA1 TYR 60 H 0.21 0.66 0.35 -0.55 8.29 8.96 3aaqA1 TYR 60 HA 0.08 0.29 1.19 -0.75 4.56 5.37 3aaqA1 TYR 60 HB2 0.05 -0.05 0.03 -0.04 3.06 3.05 3aaqA1 TYR 60 HB3 0.05 0.09 -0.10 -0.04 2.98 2.97 3aaqA1 TYR 60 HD2 -0.03 0.05 -0.33 -0.04 7.15 6.79 3aaqA1 TYR 60 HE2 -0.17 -0.02 -0.17 -0.04 6.85 6.45 3aaqA1 SER 61 H 0.17 0.55 0.42 -0.55 8.46 9.05 3aaqA1 SER 61 HA 0.11 0.39 1.04 -0.75 4.49 5.28 3aaqA1 SER 61 HB2 -0.04 0.03 0.10 -0.04 3.95 4.00 3aaqA1 SER 61 HB3 0.06 -0.02 0.11 -0.04 3.93 4.04 3aaqA1 TYR 62 H -0.19 0.57 0.25 -0.55 8.29 8.37 3aaqA1 TYR 62 HA 0.01 0.29 0.47 -0.75 4.56 4.57 3aaqA1 TYR 62 HB2 -0.02 0.08 0.07 -0.04 3.06 3.15 3aaqA1 TYR 62 HB3 -0.03 -0.05 -0.20 -0.04 2.98 2.65 3aaqA1 TYR 62 HD2 0.02 0.09 -0.42 -0.04 7.15 6.80 3aaqA1 TYR 62 HE2 0.02 0.01 -0.31 -0.04 6.85 6.54 3aaqA1 ASP 63 H 0.15 0.70 0.27 -0.55 8.40 8.97 3aaqA1 ASP 63 HA 0.03 0.13 0.80 -0.75 4.63 4.83 3aaqA1 ASP 63 HB2 0.02 -0.05 -0.06 -0.04 2.71 2.58 3aaqA1 ASP 63 HB3 0.09 0.03 0.11 -0.04 2.70 2.89 3aaqA1 THR 64 H 0.06 0.22 0.15 -0.55 8.28 8.17 3aaqA1 THR 64 HA 0.11 0.19 0.75 -0.75 4.39 4.68 3aaqA1 THR 64 HB 0.07 -0.02 0.05 -0.04 4.32 4.38 3aaqA1 THR 64 HG23 0.05 0.09 -0.22 -0.04 1.22 1.11 3aaqA1 ASP 65 H 0.08 0.58 0.15 -0.55 8.40 8.66 3aaqA1 ASP 65 HA 0.04 0.22 0.82 -0.75 4.63 4.96 3aaqA1 ASP 65 HB2 0.06 -0.03 0.19 -0.04 2.71 2.89 3aaqA1 ASP 65 HB3 0.07 0.08 0.06 -0.04 2.70 2.87 3aaqA1 ASP 66 H 0.05 0.18 0.13 -0.55 8.40 8.22 3aaqA1 ASP 66 HA 0.03 0.21 0.41 -0.75 4.63 4.52 3aaqA1 ASP 66 HB2 0.03 0.05 0.14 -0.04 2.71 2.89 3aaqA1 ASP 66 HB3 0.03 0.03 0.07 -0.04 2.70 2.79 3aaqA1 THR 67 H 0.07 0.00 -0.29 -0.55 8.28 7.51 3aaqA1 THR 67 HA 0.03 0.24 0.74 -0.75 4.39 4.65 3aaqA1 THR 67 HB 0.04 -0.02 0.01 -0.04 4.32 4.31 3aaqA1 THR 67 HG23 0.09 0.04 -0.24 -0.04 1.22 1.06 3aaqA1 ASN 68 H 0.03 0.27 -0.32 -0.55 8.53 7.96 3aaqA1 ASN 68 HA 0.02 0.07 0.22 -0.75 4.76 4.32 3aaqA1 ASN 68 HB2 0.01 -0.05 -0.27 -0.04 2.88 2.52 3aaqA1 ASN 68 HB3 -0.01 0.15 0.30 -0.04 2.79 3.19 3aaqA1 ASN 68 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 3aaqA1 ASN 68 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 3aaqA1 THR 69 H 0.02 -0.09 -0.12 -0.55 8.28 7.54 3aaqA1 THR 69 HA -0.14 0.42 0.90 -0.75 4.39 4.82 3aaqA1 THR 69 HB -0.23 -0.12 0.05 -0.04 4.32 3.98 3aaqA1 THR 69 HG23 -0.86 0.09 0.02 -0.04 1.22 0.43 3aaqA1 PRO 70 HA 0.10 0.26 0.69 -0.51 4.44 4.98 3aaqA1 PRO 70 HB2 -0.26 -0.08 -0.08 -0.04 2.28 1.81 3aaqA1 PRO 70 HB3 -0.34 -0.00 -0.03 -0.04 2.02 1.61 3aaqA1 PRO 70 HG2 -0.38 0.26 -0.13 -0.04 2.03 1.75 3aaqA1 PRO 70 HG3 -0.29 -0.01 -0.05 -0.04 2.03 1.64 3aaqA1 PRO 70 HD2 -0.20 0.14 0.25 -0.04 3.68 3.82 3aaqA1 PRO 70 HD3 -0.12 0.32 0.15 -0.04 3.65 3.95 3aaqA1 ILE 71 H 0.09 0.87 0.39 -0.55 8.25 9.06 3aaqA1 ILE 71 HA 0.20 0.11 0.64 -0.75 4.18 4.38 3aaqA1 ILE 71 HB -0.30 -0.06 0.07 -0.04 1.89 1.56 3aaqA1 ILE 71 HG12 -0.05 0.01 -0.42 -0.04 1.49 0.99 3aaqA1 ILE 71 HG13 -0.40 -0.04 -0.34 -0.04 1.21 0.39 3aaqA1 ILE 71 HG23 0.15 0.04 -0.17 -0.04 0.93 0.91 3aaqA1 ILE 71 HD13 -0.27 0.00 -0.18 -0.04 0.88 0.39 3aaqA1 HIS 72 H 0.14 0.16 0.12 -0.55 8.41 8.28 3aaqA1 HIS 72 HA 0.11 0.06 0.29 -0.75 4.63 4.34 3aaqA1 HIS 72 HB2 0.04 0.04 0.13 -0.04 3.26 3.43 3aaqA1 HIS 72 HB3 0.02 0.04 0.12 -0.04 3.20 3.33 3aaqA1 HIS 72 HD2 0.05 0.03 0.05 -0.04 6.97 7.05 3aaqA1 HIS 72 HE1 0.06 0.01 -0.05 -0.04 7.75 7.72 3aaqA1 ILE 73 H 0.21 -0.00 -0.27 -0.55 8.25 7.64 3aaqA1 ILE 73 HA 0.11 0.28 0.59 -0.75 4.18 4.41 3aaqA1 ILE 73 HB -0.22 -0.05 0.06 -0.04 1.89 1.64 3aaqA1 ILE 73 HG12 -0.20 0.05 -0.15 -0.04 1.49 1.15 3aaqA1 ILE 73 HG13 -0.08 -0.12 -0.30 -0.04 1.21 0.67 3aaqA1 ILE 73 HG23 -0.36 -0.01 -0.18 -0.04 0.93 0.34 3aaqA1 ILE 73 HD13 -0.82 0.01 -0.13 -0.04 0.88 -0.10 3aaqA1 GLU 74 H 0.14 0.79 0.44 -0.55 8.60 9.43 3aaqA1 GLU 74 HA 0.14 0.13 0.93 -0.75 4.29 4.73 3aaqA1 GLU 74 HB2 0.05 -0.07 0.07 -0.04 2.09 2.10 3aaqA1 GLU 74 HB3 0.06 0.02 -0.00 -0.04 1.99 2.03 3aaqA1 GLU 74 HG2 0.04 0.33 -0.22 -0.04 2.34 2.45 3aaqA1 GLU 74 HG3 -0.03 -0.04 -0.05 -0.04 2.34 2.18 3aaqA1 GLU 75 H 0.15 0.17 0.13 -0.55 8.60 8.50 3aaqA1 GLU 75 HA -0.09 0.19 0.93 -0.75 4.29 4.57 3aaqA1 GLU 75 HB2 -0.02 -0.07 0.07 -0.04 2.09 2.03 3aaqA1 GLU 75 HB3 0.03 0.01 0.18 -0.04 1.99 2.17 3aaqA1 GLU 75 HG2 -0.06 -0.00 -0.26 -0.04 2.34 1.98 3aaqA1 GLU 75 HG3 -0.28 0.05 0.08 -0.04 2.34 2.16 3aaqA1 ILE 76 H 0.04 0.62 0.44 -0.55 8.25 8.80 3aaqA1 ILE 76 HA 0.09 0.15 0.75 -0.75 4.18 4.42 3aaqA1 ILE 76 HB 0.11 -0.01 0.08 -0.04 1.89 2.03 3aaqA1 ILE 76 HG12 0.11 0.08 -0.08 -0.04 1.49 1.56 3aaqA1 ILE 76 HG13 0.15 -0.02 -0.19 -0.04 1.21 1.11 3aaqA1 ILE 76 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 3aaqA1 ILE 76 HD13 0.08 -0.00 -0.12 -0.04 0.88 0.80 3aaqA1 TRP 77 H 0.13 0.29 0.28 -0.55 7.97 8.12 3aaqA1 TRP 77 HA -0.01 0.18 0.67 -0.75 4.62 4.70 3aaqA1 TRP 77 HB2 0.02 0.02 -0.24 -0.04 3.23 3.00 3aaqA1 TRP 77 HB3 0.02 -0.08 -0.05 -0.04 3.23 3.08 3aaqA1 TRP 77 HD1 0.02 0.12 0.16 -0.04 7.22 7.48 3aaqA1 TRP 77 HE1 0.02 -0.01 0.06 -0.04 10.20 10.24 3aaqA1 TRP 77 HE3 0.05 -0.09 -0.21 -0.04 7.59 7.31 3aaqA1 TRP 77 HZ2 0.03 0.00 -0.09 -0.04 7.44 7.34 3aaqA1 TRP 77 HZ3 0.05 0.10 -0.08 -0.04 7.13 7.16 3aaqA1 TRP 77 HH2 0.04 -0.06 -0.30 -0.04 7.19 6.83 3aaqA1 ASN 78 H -1.13 0.33 0.17 -0.55 8.53 7.35 3aaqA1 ASN 78 HA -0.32 0.39 0.89 -0.75 4.76 4.96 3aaqA1 ASN 78 HB2 -0.18 0.06 -0.25 -0.04 2.88 2.47 3aaqA1 ASN 78 HB3 -0.30 -0.01 -0.04 -0.04 2.79 2.39 3aaqA1 ASN 78 HD21 -0.11 -0.09 -0.08 -0.04 7.03 6.71 3aaqA1 ASN 78 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 3aaqA1 LYS 79 H -0.38 0.49 0.35 -0.55 8.42 8.33 3aaqA1 LYS 79 HA -0.42 0.13 0.79 -0.75 4.32 4.07 3aaqA1 LYS 79 HB2 -0.73 0.04 -0.13 -0.04 1.87 1.01 3aaqA1 LYS 79 HB3 -0.15 -0.04 0.15 -0.04 1.79 1.71 3aaqA1 LYS 79 HG2 -0.02 0.22 0.08 -0.04 1.46 1.71 3aaqA1 LYS 79 HG3 -0.16 -0.08 -0.14 -0.04 1.46 1.04 3aaqA1 LYS 79 HD2 -0.14 -0.04 0.07 -0.04 1.69 1.55 3aaqA1 LYS 79 HD3 -0.39 0.04 0.15 -0.04 1.68 1.44 3aaqA1 LYS 79 HE2 0.30 -0.04 -0.08 -0.04 2.99 3.13 3aaqA1 LYS 79 HE3 0.07 0.30 0.05 -0.04 2.99 3.37 3aaqA1 LYS 80 H -0.19 0.29 0.19 -0.55 8.42 8.15 3aaqA1 LYS 80 HA -0.14 0.28 1.13 -0.75 4.32 4.83 3aaqA1 LYS 80 HB2 -0.13 -0.03 -0.10 -0.04 1.87 1.57 3aaqA1 LYS 80 HB3 -0.11 0.01 0.06 -0.04 1.79 1.70 3aaqA1 LYS 80 HG2 -0.03 -0.05 -0.11 -0.04 1.46 1.23 3aaqA1 LYS 80 HG3 -0.04 0.00 -0.29 -0.04 1.46 1.09 3aaqA1 LYS 80 HD2 -0.04 0.18 0.04 -0.04 1.69 1.83 3aaqA1 LYS 80 HD3 -0.03 -0.11 -0.18 -0.04 1.68 1.33 3aaqA1 LYS 80 HE2 0.02 0.01 -0.26 -0.04 2.99 2.71 3aaqA1 LYS 80 HE3 0.04 -0.05 -0.12 -0.04 2.99 2.82 3aaqA1 ILE 81 H -0.10 0.62 0.39 -0.55 8.25 8.61 3aaqA1 ILE 81 HA -0.08 0.16 0.90 -0.75 4.18 4.41 3aaqA1 ILE 81 HB -0.22 0.05 -0.15 -0.04 1.89 1.54 3aaqA1 ILE 81 HG12 -0.14 0.22 -0.05 -0.04 1.49 1.48 3aaqA1 ILE 81 HG13 -0.12 -0.03 0.12 -0.04 1.21 1.15 3aaqA1 ILE 81 HG23 -0.50 0.01 -0.05 -0.04 0.93 0.34 3aaqA1 ILE 81 HD13 -0.52 -0.03 -0.03 -0.04 0.88 0.26 3aaqA1 LYS 82 H 0.00 0.22 0.22 -0.55 8.42 8.31 3aaqA1 LYS 82 HA 0.11 0.11 0.78 -0.75 4.32 4.57 3aaqA1 LYS 82 HB2 0.05 0.01 0.07 -0.04 1.87 1.95 3aaqA1 LYS 82 HB3 0.07 0.01 0.17 -0.04 1.79 2.00 3aaqA1 LYS 82 HG2 0.05 0.03 -0.16 -0.04 1.46 1.33 3aaqA1 LYS 82 HG3 0.02 -0.01 -0.14 -0.04 1.46 1.29 3aaqA1 LYS 82 HD2 0.04 0.00 -0.02 -0.04 1.69 1.67 3aaqA1 LYS 82 HD3 0.06 0.03 0.04 -0.04 1.68 1.76 3aaqA1 LYS 82 HE2 0.05 -0.03 -0.13 -0.04 2.99 2.83 3aaqA1 LYS 82 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 3aaqA1 PRO 83 HA 0.11 0.21 0.32 -0.51 4.44 4.56 3aaqA1 PRO 83 HB2 0.08 -0.07 0.10 -0.04 2.28 2.35 3aaqA1 PRO 83 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 3aaqA1 PRO 83 HG2 0.08 0.11 -0.21 -0.04 2.03 1.96 3aaqA1 PRO 83 HG3 0.07 0.05 -0.03 -0.04 2.03 2.08 3aaqA1 PRO 83 HD2 0.25 0.07 0.10 -0.04 3.68 4.07 3aaqA1 PRO 83 HD3 0.12 0.10 0.18 -0.04 3.65 4.01 3aaqA1 GLY 84 H 0.10 0.16 -0.11 -0.55 8.43 8.03 3aaqA1 GLY 84 HA2 0.18 0.02 0.19 -0.51 4.01 3.90 3aaqA1 GLY 84 HA3 0.10 0.12 0.03 -0.51 4.01 3.74 3aaqA1 PHE 85 H 0.24 0.16 -0.04 -0.55 8.34 8.15 3aaqA1 PHE 85 HA -0.45 0.15 0.29 -0.75 4.62 3.85 3aaqA1 PHE 85 HB2 0.09 -0.00 0.02 -0.04 3.15 3.22 3aaqA1 PHE 85 HB3 -0.09 -0.07 -0.01 -0.04 3.06 2.85 3aaqA1 PHE 85 HD2 -0.31 -0.01 -0.11 -0.04 7.28 6.81 3aaqA1 PHE 85 HE2 -0.24 0.01 -0.13 -0.04 7.38 6.98 3aaqA1 PHE 85 HZ -0.12 0.07 -0.11 -0.04 7.32 7.11 3aaqA1 ALA 86 H -0.04 0.02 -0.29 -0.55 8.40 7.55 3aaqA1 ALA 86 HA -0.68 0.14 0.20 -0.75 4.34 3.24 3aaqA1 ALA 86 HB3 -0.12 -0.02 -0.13 -0.04 1.41 1.09 3aaqA1 SER 87 H -0.06 0.29 -0.85 -0.55 8.46 7.30 3aaqA1 SER 87 HA -0.00 0.16 0.70 -0.75 4.49 4.58 3aaqA1 SER 87 HB2 0.02 0.12 -0.07 -0.04 3.95 3.98 3aaqA1 SER 87 HB3 0.02 -0.02 0.07 -0.04 3.93 3.97 3aaqA1 ILE 88 H -0.10 0.36 -0.20 -0.55 8.25 7.77 3aaqA1 ILE 88 HA -0.03 0.14 0.87 -0.75 4.18 4.41 3aaqA1 ILE 88 HB -0.07 -0.08 0.04 -0.04 1.89 1.75 3aaqA1 ILE 88 HG12 -0.25 0.27 -0.00 -0.04 1.49 1.46 3aaqA1 ILE 88 HG13 -0.17 0.07 -0.42 -0.04 1.21 0.66 3aaqA1 ILE 88 HG23 -0.09 0.04 -0.18 -0.04 0.93 0.66 3aaqA1 ILE 88 HD13 -0.48 -0.02 -0.15 -0.04 0.88 0.18 3aaqA1 GLN 89 H -0.05 0.07 0.09 -0.55 8.47 8.03 3aaqA1 GLN 89 HA -0.12 0.18 0.50 -0.75 4.36 4.17 3aaqA1 GLN 89 HB2 -0.06 0.05 0.08 -0.04 2.15 2.19 3aaqA1 GLN 89 HB3 -0.07 -0.10 0.11 -0.04 2.02 1.92 3aaqA1 GLN 89 HG2 -0.13 -0.09 -0.42 -0.04 2.40 1.73 3aaqA1 GLN 89 HG3 -0.10 0.08 -0.04 -0.04 2.39 2.29 3aaqA1 GLN 89 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.84 3aaqA1 GLN 89 HE22 -0.07 0.06 -0.11 -0.04 7.69 7.53 3aaqA1 PRO 90 HA -0.52 0.12 0.52 -0.51 4.44 4.05 3aaqA1 PRO 90 HB2 -0.62 -0.03 0.01 -0.04 2.28 1.60 3aaqA1 PRO 90 HB3 -2.12 0.02 0.00 -0.04 2.02 -0.12 3aaqA1 PRO 90 HG2 -0.36 -0.01 0.09 -0.04 2.03 1.72 3aaqA1 PRO 90 HG3 -0.65 0.07 0.07 -0.04 2.03 1.47 3aaqA1 PRO 90 HD2 -0.22 0.03 0.09 -0.04 3.68 3.54 3aaqA1 PRO 90 HD3 -0.27 0.28 0.22 -0.04 3.65 3.84 3aaqA1 ASN 91 H -0.15 0.40 -0.09 -0.55 8.53 8.15 3aaqA1 ASN 91 HA -0.10 0.25 0.58 -0.75 4.76 4.74 3aaqA1 ASN 91 HB2 -0.05 -0.03 0.15 -0.04 2.88 2.90 3aaqA1 ASN 91 HB3 -0.09 0.13 -0.08 -0.04 2.79 2.71 3aaqA1 ASN 91 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 3aaqA1 ASN 91 HD22 -0.04 0.09 -0.03 -0.04 7.74 7.71 3aaqA1 SER 92 H -0.03 0.21 0.13 -0.55 8.46 8.23 3aaqA1 SER 92 HA 0.07 0.11 0.36 -0.75 4.49 4.27 3aaqA1 SER 92 HB2 0.03 0.01 0.06 -0.04 3.95 4.00 3aaqA1 SER 92 HB3 0.09 0.09 0.05 -0.04 3.93 4.11 3aaqA1 VAL 93 H 0.01 0.10 -0.07 -0.55 8.24 7.74 3aaqA1 VAL 93 HA 0.07 0.12 0.30 -0.75 4.13 3.87 3aaqA1 VAL 93 HB 0.03 0.07 -0.25 -0.04 2.12 1.92 3aaqA1 VAL 93 HG13 0.04 0.02 0.02 -0.04 0.97 1.01 3aaqA1 VAL 93 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 3aaqA1 THR 94 H -0.00 0.04 -0.24 -0.55 8.28 7.53 3aaqA1 THR 94 HA 0.03 0.09 0.51 -0.75 4.39 4.27 3aaqA1 THR 94 HB -0.06 0.20 0.16 -0.04 4.32 4.59 3aaqA1 THR 94 HG23 -0.02 -0.04 0.00 -0.04 1.22 1.13 3aaqA1 ILE 95 H -0.01 0.53 -0.02 -0.55 8.25 8.20 3aaqA1 ILE 95 HA 0.05 0.02 0.35 -0.75 4.18 3.84 3aaqA1 ILE 95 HB 0.04 0.04 0.03 -0.04 1.89 1.97 3aaqA1 ILE 95 HG12 -0.09 0.17 0.09 -0.04 1.49 1.62 3aaqA1 ILE 95 HG13 -0.02 -0.02 -0.06 -0.04 1.21 1.07 3aaqA1 ILE 95 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 3aaqA1 ILE 95 HD13 -0.08 -0.02 -0.09 -0.04 0.88 0.65 3aaqA1 ASP 96 H 0.08 0.66 -0.13 -0.55 8.40 8.46 3aaqA1 ASP 96 HA -0.12 0.01 0.45 -0.75 4.63 4.23 3aaqA1 ASP 96 HB2 0.36 -0.01 0.09 -0.04 2.71 3.11 3aaqA1 ASP 96 HB3 0.16 0.05 0.14 -0.04 2.70 3.02 3aaqA1 ALA 97 H 0.07 0.56 -0.13 -0.55 8.40 8.36 3aaqA1 ALA 97 HA 0.07 0.00 0.45 -0.75 4.34 4.11 3aaqA1 ALA 97 HB3 0.07 0.02 0.13 -0.04 1.41 1.59 3aaqA1 TYR 98 H 0.15 0.57 -0.16 -0.55 8.29 8.30 3aaqA1 TYR 98 HA -0.01 0.03 0.37 -0.75 4.56 4.19 3aaqA1 TYR 98 HB2 0.03 0.09 0.08 -0.04 3.06 3.22 3aaqA1 TYR 98 HB3 -0.00 0.05 0.12 -0.04 2.98 3.11 3aaqA1 TYR 98 HD2 0.05 0.02 -0.17 -0.04 7.15 7.01 3aaqA1 TYR 98 HE2 0.09 0.03 -0.29 -0.04 6.85 6.65 3aaqA1 LEU 99 H -0.20 0.73 -0.01 -0.55 8.37 8.34 3aaqA1 LEU 99 HA -0.34 -0.00 0.36 -0.75 4.35 3.61 3aaqA1 LEU 99 HB2 -1.87 0.09 0.03 -0.04 1.64 -0.16 3aaqA1 LEU 99 HB3 -1.62 -0.03 -0.02 -0.04 1.64 -0.08 3aaqA1 LEU 99 HG -0.32 0.10 0.02 -0.04 1.64 1.40 3aaqA1 LEU 99 HD13 -0.95 -0.01 -0.09 -0.04 0.93 -0.17 3aaqA1 LEU 99 HD23 -0.18 -0.02 -0.10 -0.04 0.89 0.55 3aaqA1 THR 100 H -0.14 0.59 -0.22 -0.55 8.28 7.95 3aaqA1 THR 100 HA 0.22 0.00 0.53 -0.75 4.39 4.38 3aaqA1 THR 100 HB 0.10 0.11 0.16 -0.04 4.32 4.65 3aaqA1 THR 100 HG23 0.14 -0.02 -0.07 -0.04 1.22 1.23 3aaqA1 MET 101 H -0.03 0.62 -0.06 -0.55 8.47 8.45 3aaqA1 MET 101 HA 0.02 -0.00 0.42 -0.75 4.52 4.20 3aaqA1 MET 101 HB2 -0.02 0.00 0.14 -0.04 2.15 2.24 3aaqA1 MET 101 HB3 -0.12 0.15 0.16 -0.04 2.03 2.18 3aaqA1 MET 101 HG2 -0.11 -0.01 -0.12 -0.04 2.63 2.35 3aaqA1 MET 101 HG3 -0.03 -0.03 0.07 -0.04 2.56 2.53 3aaqA1 MET 101 HE3 0.01 0.00 -0.03 -0.04 2.10 2.03 3aaqA1 LEU 102 H -0.16 0.26 -0.47 -0.55 8.37 7.46 3aaqA1 LEU 102 HA -0.09 0.04 0.34 -0.75 4.35 3.88 3aaqA1 LEU 102 HB2 -0.30 0.07 -0.00 -0.04 1.64 1.36 3aaqA1 LEU 102 HB3 -0.21 0.07 0.03 -0.04 1.64 1.50 3aaqA1 LEU 102 HG -0.11 0.00 -0.18 -0.04 1.64 1.30 3aaqA1 LEU 102 HD13 -0.16 -0.04 -0.13 -0.04 0.93 0.55 3aaqA1 LEU 102 HD23 -0.09 -0.04 -0.19 -0.04 0.89 0.53 3aaqA1 LEU 103 H 0.00 0.35 -0.14 -0.55 8.37 8.04 3aaqA1 LEU 103 HA 0.18 0.18 0.71 -0.75 4.35 4.66 3aaqA1 LEU 103 HB2 -0.00 0.11 -0.00 -0.04 1.64 1.70 3aaqA1 LEU 103 HB3 -0.28 -0.02 -0.07 -0.04 1.64 1.23 3aaqA1 LEU 103 HG -0.30 -0.05 -0.16 -0.04 1.64 1.09 3aaqA1 LEU 103 HD13 -0.69 -0.01 -0.12 -0.04 0.93 0.07 3aaqA1 LEU 103 HD23 -0.64 0.01 -0.19 -0.04 0.89 0.02 3aaqA1 ALA 104 H 0.17 0.57 0.15 -0.55 8.40 8.74 3aaqA1 ALA 104 HA 0.26 0.01 0.22 -0.75 4.34 4.08 3aaqA1 ALA 104 HB3 0.16 -0.02 0.11 -0.04 1.41 1.61 3aaqA1 ASP 105 H 0.20 0.12 -0.28 -0.55 8.40 7.90 3aaqA1 ASP 105 HA 0.04 0.14 0.47 -0.75 4.63 4.53 3aaqA1 ASP 105 HB2 0.19 -0.01 0.11 -0.04 2.71 2.96 3aaqA1 ASP 105 HB3 0.16 -0.05 0.01 -0.04 2.70 2.78 3aaqA1 ALA 106 H -0.02 0.54 -0.49 -0.55 8.40 7.88 3aaqA1 ALA 106 HA -2.25 0.03 0.45 -0.75 4.34 1.82 3aaqA1 ALA 106 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 3aaqA1 PRO 107 HA -0.21 0.11 0.38 -0.51 4.44 4.21 3aaqA1 PRO 107 HB2 -0.16 -0.01 0.19 -0.04 2.28 2.26 3aaqA1 PRO 107 HB3 -0.23 0.02 0.12 -0.04 2.02 1.89 3aaqA1 PRO 107 HG2 -0.33 0.01 -0.07 -0.04 2.03 1.60 3aaqA1 PRO 107 HG3 -0.50 0.04 0.07 -0.04 2.03 1.60 3aaqA1 PRO 107 HD2 -1.18 0.02 0.08 -0.04 3.68 2.57 3aaqA1 PRO 107 HD3 -2.71 0.16 0.23 -0.04 3.65 1.29 3aaqA1 ILE 108 H -0.32 0.33 -0.82 -0.55 8.25 6.88 3aaqA1 ILE 108 HA -0.08 0.09 0.83 -0.75 4.18 4.27 3aaqA1 ILE 108 HB -0.13 -0.06 -0.44 -0.04 1.89 1.22 3aaqA1 ILE 108 HG12 -0.03 -0.04 -0.12 -0.04 1.49 1.26 3aaqA1 ILE 108 HG13 -0.08 0.10 -0.02 -0.04 1.21 1.17 3aaqA1 ILE 108 HG23 -0.14 -0.02 -0.23 -0.04 0.93 0.50 3aaqA1 ILE 108 HD13 -0.04 0.02 0.03 -0.04 0.88 0.85 3aaqA1 HIS 109 H 0.01 0.16 0.10 -0.55 8.41 8.13 3aaqA1 HIS 109 HA -0.49 0.18 0.89 -0.75 4.63 4.47 3aaqA1 HIS 109 HB2 -0.17 0.00 0.06 -0.04 3.26 3.11 3aaqA1 HIS 109 HB3 -0.20 -0.01 0.05 -0.04 3.20 3.00 3aaqA1 HIS 109 HD2 -0.16 -0.05 0.00 -0.04 6.97 6.71 3aaqA1 HIS 109 HE1 -0.14 0.06 -0.09 -0.04 7.75 7.53 3aaqA1 ASN 110 H -0.27 0.24 0.32 -0.55 8.53 8.27 3aaqA1 ASN 110 HA -0.09 0.10 0.31 -0.75 4.76 4.32 3aaqA1 ASN 110 HB2 -0.04 0.07 -0.02 -0.04 2.88 2.85 3aaqA1 ASN 110 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.79 3aaqA1 ASN 110 HD21 -0.03 -0.04 -0.08 -0.04 7.03 6.84 3aaqA1 ASN 110 HD22 -0.04 0.04 -0.16 -0.04 7.74 7.54 3aaqA1 ILE 111 H -0.14 0.30 0.07 -0.55 8.25 7.93 3aaqA1 ILE 111 HA 0.03 0.21 0.75 -0.75 4.18 4.42 3aaqA1 ILE 111 HB -0.04 0.08 -0.31 -0.04 1.89 1.58 3aaqA1 ILE 111 HG12 0.19 0.13 -0.21 -0.04 1.49 1.56 3aaqA1 ILE 111 HG13 0.11 0.11 -0.24 -0.04 1.21 1.15 3aaqA1 ILE 111 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 3aaqA1 ILE 111 HD13 0.17 -0.04 -0.34 -0.04 0.88 0.63 3aaqA1 PRO 112 HA 0.08 0.31 0.74 -0.51 4.44 5.06 3aaqA1 PRO 112 HB2 0.17 -0.06 0.05 -0.04 2.28 2.41 3aaqA1 PRO 112 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 3aaqA1 PRO 112 HG2 0.14 0.05 0.17 -0.04 2.03 2.35 3aaqA1 PRO 112 HG3 0.08 0.04 0.11 -0.04 2.03 2.21 3aaqA1 PRO 112 HD2 0.13 0.23 0.30 -0.04 3.68 4.31 3aaqA1 PRO 112 HD3 0.07 0.20 0.24 -0.04 3.65 4.12 3aaqA1 VAL 113 H -0.02 0.56 0.35 -0.55 8.24 8.58 3aaqA1 VAL 113 HA 0.16 0.26 0.99 -0.75 4.13 4.78 3aaqA1 VAL 113 HB -0.15 -0.10 -0.12 -0.04 2.12 1.70 3aaqA1 VAL 113 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.71 3aaqA1 VAL 113 HG23 0.53 0.04 -0.29 -0.04 0.95 1.19 3aaqA1 TYR 114 H 0.15 0.71 0.33 -0.55 8.29 8.93 3aaqA1 TYR 114 HA -0.18 0.16 0.99 -0.75 4.56 4.79 3aaqA1 TYR 114 HB2 -0.43 -0.02 0.22 -0.04 3.06 2.79 3aaqA1 TYR 114 HB3 -1.05 -0.03 -0.00 -0.04 2.98 1.85 3aaqA1 TYR 114 HD2 -0.17 0.04 -0.09 -0.04 7.15 6.89 3aaqA1 TYR 114 HE2 0.02 0.04 -0.11 -0.04 6.85 6.75 3aaqA1 PHE 115 H 0.06 0.86 0.35 -0.55 8.34 9.06 3aaqA1 PHE 115 HA -0.02 0.09 0.96 -0.75 4.62 4.89 3aaqA1 PHE 115 HB2 -0.18 0.05 -0.02 -0.04 3.15 2.97 3aaqA1 PHE 115 HB3 -0.02 -0.05 0.28 -0.04 3.06 3.23 3aaqA1 PHE 115 HD2 0.08 -0.01 -0.16 -0.04 7.28 7.15 3aaqA1 PHE 115 HE2 -0.21 -0.01 -0.15 -0.04 7.38 6.97 3aaqA1 PHE 115 HZ -1.56 -0.04 -0.12 -0.04 7.32 5.56 3aaqA1 TYR 116 H -0.09 0.78 0.24 -0.55 8.29 8.67 3aaqA1 TYR 116 HA 0.16 0.30 1.06 -0.75 4.56 5.33 3aaqA1 TYR 116 HB2 0.27 0.07 0.12 -0.04 3.06 3.48 3aaqA1 TYR 116 HB3 0.38 -0.08 -0.03 -0.04 2.98 3.21 3aaqA1 TYR 116 HD2 0.23 0.08 -0.19 -0.04 7.15 7.24 3aaqA1 TYR 116 HE2 0.06 0.02 -0.13 -0.04 6.85 6.76 3aaqA1 ALA 117 H 0.27 0.69 0.40 -0.55 8.40 9.21 3aaqA1 ALA 117 HA 0.07 0.11 0.90 -0.75 4.34 4.67 3aaqA1 ALA 117 HB3 0.28 -0.02 0.06 -0.04 1.41 1.68 3aaqA1 THR 118 H 0.08 0.39 0.20 -0.55 8.28 8.40 3aaqA1 THR 118 HA -0.04 0.37 0.89 -0.75 4.39 4.86 3aaqA1 THR 118 HB -0.14 -0.03 0.15 -0.04 4.32 4.26 3aaqA1 THR 118 HG23 -0.24 0.06 -0.24 -0.04 1.22 0.77 3aaqA1 ALA 119 H -0.01 0.09 0.16 -0.55 8.40 8.09 3aaqA1 ALA 119 HA -0.00 0.16 -0.00 -0.75 4.34 3.74 3aaqA1 ALA 119 HB3 0.00 0.01 0.08 -0.04 1.41 1.45 3aaqA1 GLY 120 H 0.04 -0.07 -0.16 -0.55 8.43 7.69 3aaqA1 GLY 120 HA2 0.03 0.12 0.37 -0.51 4.01 4.02 3aaqA1 GLY 120 HA3 0.03 0.02 0.24 -0.51 4.01 3.79 3aaqA1 MET 121 H 0.04 0.16 -0.17 -0.55 8.47 7.96 3aaqA1 MET 121 HA -0.03 0.13 0.49 -0.75 4.52 4.36 3aaqA1 MET 121 HB2 0.09 -0.10 0.02 -0.04 2.15 2.12 3aaqA1 MET 121 HB3 0.11 0.08 -0.09 -0.04 2.03 2.10 3aaqA1 MET 121 HG2 0.19 -0.02 -0.08 -0.04 2.63 2.68 3aaqA1 MET 121 HG3 0.07 0.05 -0.03 -0.04 2.56 2.61 3aaqA1 MET 121 HE3 -0.06 -0.03 -0.19 -0.04 2.10 1.78 3aaqA1 ARG 122 H 0.03 0.20 -0.26 -0.55 8.46 7.88 3aaqA1 ARG 122 HA 0.03 0.10 0.42 -0.75 4.34 4.13 3aaqA1 ARG 122 HB2 0.01 0.02 0.03 -0.04 1.90 1.91 3aaqA1 ARG 122 HB3 0.00 -0.01 -0.02 -0.04 1.80 1.73 3aaqA1 ARG 122 HG2 0.01 0.05 -0.12 -0.04 1.67 1.58 3aaqA1 ARG 122 HG3 0.00 0.04 -0.32 -0.04 1.67 1.34 3aaqA1 ARG 122 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.10 3aaqA1 ARG 122 HD3 -0.05 0.37 -0.03 -0.04 3.22 3.47 3aaqA1 LEU 123 H 0.02 0.29 -0.36 -0.55 8.37 7.77 3aaqA1 LEU 123 HA 0.02 0.05 0.46 -0.75 4.35 4.13 3aaqA1 LEU 123 HB2 0.02 0.16 0.05 -0.04 1.64 1.84 3aaqA1 LEU 123 HB3 0.02 -0.01 0.10 -0.04 1.64 1.71 3aaqA1 LEU 123 HG 0.02 0.14 0.03 -0.04 1.64 1.79 3aaqA1 LEU 123 HD13 0.03 -0.04 -0.01 -0.04 0.93 0.87 3aaqA1 LEU 123 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.82 3aaqA1 LEU 124 H 0.02 0.38 -0.62 -0.55 8.37 7.60 3aaqA1 LEU 124 HA 0.02 0.17 0.81 -0.75 4.35 4.59 3aaqA1 LEU 124 HB2 0.02 0.06 0.08 -0.04 1.64 1.76 3aaqA1 LEU 124 HB3 0.04 -0.06 0.05 -0.04 1.64 1.63 3aaqA1 LEU 124 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 3aaqA1 LEU 124 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3aaqA1 LEU 124 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 3aaqA1 PRO 125 HA 0.03 0.13 0.53 -0.51 4.44 4.61 3aaqA1 PRO 125 HB2 0.03 -0.19 0.03 -0.04 2.28 2.11 3aaqA1 PRO 125 HB3 0.02 0.13 0.15 -0.04 2.02 2.28 3aaqA1 PRO 125 HG2 0.03 -0.14 0.13 -0.04 2.03 2.02 3aaqA1 PRO 125 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 3aaqA1 PRO 125 HD2 0.03 0.10 0.27 -0.04 3.68 4.04 3aaqA1 PRO 125 HD3 0.02 0.24 0.21 -0.04 3.65 4.09 3aaqA1 GLN 126 H 0.04 0.20 0.20 -0.55 8.47 8.36 3aaqA1 GLN 126 HA 0.08 0.09 0.40 -0.75 4.36 4.18 3aaqA1 GLN 126 HB2 0.03 0.03 0.20 -0.04 2.15 2.37 3aaqA1 GLN 126 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 3aaqA1 GLN 126 HG2 0.03 0.04 0.05 -0.04 2.40 2.48 3aaqA1 GLN 126 HG3 0.06 0.00 0.04 -0.04 2.39 2.44 3aaqA1 GLN 126 HE21 0.09 0.00 0.02 -0.04 6.97 7.04 3aaqA1 GLN 126 HE22 0.09 -0.01 0.04 -0.04 7.69 7.76 3aaqA1 SER 127 H 0.04 0.07 -0.29 -0.55 8.46 7.73 3aaqA1 SER 127 HA 0.05 0.11 0.31 -0.75 4.49 4.20 3aaqA1 SER 127 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 3aaqA1 SER 127 HB3 0.03 0.00 0.06 -0.04 3.93 3.98 3aaqA1 GLN 128 H 0.05 0.19 -0.20 -0.55 8.47 7.96 3aaqA1 GLN 128 HA 0.03 0.09 0.60 -0.75 4.36 4.32 3aaqA1 GLN 128 HB2 0.04 -0.04 0.12 -0.04 2.15 2.23 3aaqA1 GLN 128 HB3 0.07 0.09 0.08 -0.04 2.02 2.22 3aaqA1 GLN 128 HG2 0.06 0.04 0.02 -0.04 2.40 2.49 3aaqA1 GLN 128 HG3 0.16 -0.00 -0.06 -0.04 2.39 2.45 3aaqA1 GLN 128 HE21 -0.06 -0.00 0.03 -0.04 6.97 6.89 3aaqA1 GLN 128 HE22 -0.01 0.05 0.02 -0.04 7.69 7.71 3aaqA1 GLN 129 H 0.10 0.54 -0.11 -0.55 8.47 8.45 3aaqA1 GLN 129 HA 0.12 -0.00 0.35 -0.75 4.36 4.07 3aaqA1 GLN 129 HB2 0.18 0.10 0.08 -0.04 2.15 2.48 3aaqA1 GLN 129 HB3 0.31 -0.09 -0.02 -0.04 2.02 2.18 3aaqA1 GLN 129 HG2 0.06 -0.07 -0.00 -0.04 2.40 2.34 3aaqA1 GLN 129 HG3 0.09 0.22 -0.23 -0.04 2.39 2.42 3aaqA1 GLN 129 HE21 0.07 -0.16 -0.05 -0.04 6.97 6.79 3aaqA1 GLN 129 HE22 0.06 0.56 -0.00 -0.04 7.69 8.26 3aaqA1 LYS 130 H 0.13 0.52 -0.29 -0.55 8.42 8.22 3aaqA1 LYS 130 HA 0.24 -0.03 0.32 -0.75 4.32 4.10 3aaqA1 LYS 130 HB2 0.10 0.08 0.11 -0.04 1.87 2.12 3aaqA1 LYS 130 HB3 0.07 0.16 0.07 -0.04 1.79 2.05 3aaqA1 LYS 130 HG2 0.08 -0.05 -0.08 -0.04 1.46 1.38 3aaqA1 LYS 130 HG3 0.11 -0.02 0.04 -0.04 1.46 1.55 3aaqA1 LYS 130 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 3aaqA1 LYS 130 HD3 0.05 0.03 -0.01 -0.04 1.68 1.70 3aaqA1 LYS 130 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 3aaqA1 LYS 130 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 3aaqA1 LYS 131 H 0.04 0.42 -0.37 -0.55 8.42 7.95 3aaqA1 LYS 131 HA -0.03 0.00 0.37 -0.75 4.32 3.92 3aaqA1 LYS 131 HB2 -0.19 0.17 0.21 -0.04 1.87 2.02 3aaqA1 LYS 131 HB3 -0.21 0.05 0.09 -0.04 1.79 1.67 3aaqA1 LYS 131 HG2 -0.05 -0.05 0.07 -0.04 1.46 1.39 3aaqA1 LYS 131 HG3 -0.03 0.15 0.15 -0.04 1.46 1.69 3aaqA1 LYS 131 HD2 -0.11 0.01 0.09 -0.04 1.69 1.64 3aaqA1 LYS 131 HD3 -0.10 -0.00 0.06 -0.04 1.68 1.59 3aaqA1 LYS 131 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 3aaqA1 LYS 131 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.96 3aaqA1 TYR 132 H 0.01 0.37 -0.11 -0.55 8.29 8.01 3aaqA1 TYR 132 HA -0.20 0.00 0.40 -0.75 4.56 4.01 3aaqA1 TYR 132 HB2 -0.41 0.19 0.15 -0.04 3.06 2.95 3aaqA1 TYR 132 HB3 -0.39 -0.08 -0.08 -0.04 2.98 2.39 3aaqA1 TYR 132 HD2 -0.84 0.03 -0.06 -0.04 7.15 6.24 3aaqA1 TYR 132 HE2 -0.41 0.05 -0.11 -0.04 6.85 6.34 3aaqA1 TYR 133 H 0.09 0.52 -0.12 -0.55 8.29 8.22 3aaqA1 TYR 133 HA 0.15 -0.02 0.34 -0.75 4.56 4.27 3aaqA1 TYR 133 HB2 0.12 0.07 0.05 -0.04 3.06 3.26 3aaqA1 TYR 133 HB3 0.11 0.02 0.00 -0.04 2.98 3.07 3aaqA1 TYR 133 HD2 0.10 0.00 -0.18 -0.04 7.15 7.04 3aaqA1 TYR 133 HE2 0.22 -0.02 -0.17 -0.04 6.85 6.84 3aaqA1 ASP 134 H 0.16 0.67 -0.10 -0.55 8.40 8.58 3aaqA1 ASP 134 HA 0.14 0.03 0.53 -0.75 4.63 4.59 3aaqA1 ASP 134 HB2 0.05 0.13 0.15 -0.04 2.71 3.00 3aaqA1 ASP 134 HB3 0.06 -0.05 -0.02 -0.04 2.70 2.65 3aaqA1 GLU 135 H 0.07 0.52 -0.15 -0.55 8.60 8.49 3aaqA1 GLU 135 HA 0.14 0.01 0.41 -0.75 4.29 4.09 3aaqA1 GLU 135 HB2 0.04 0.14 0.05 -0.04 2.09 2.29 3aaqA1 GLU 135 HB3 0.09 -0.09 -0.14 -0.04 1.99 1.80 3aaqA1 GLU 135 HG2 -0.04 0.24 0.00 -0.04 2.34 2.50 3aaqA1 GLU 135 HG3 -0.09 -0.06 -0.41 -0.04 2.34 1.74 3aaqA1 LEU 136 H 0.19 0.63 -0.10 -0.55 8.37 8.54 3aaqA1 LEU 136 HA 0.24 -0.00 0.38 -0.75 4.35 4.21 3aaqA1 LEU 136 HB2 0.17 0.03 0.02 -0.04 1.64 1.82 3aaqA1 LEU 136 HB3 0.19 0.04 0.06 -0.04 1.64 1.89 3aaqA1 LEU 136 HG 0.16 -0.02 -0.02 -0.04 1.64 1.71 3aaqA1 LEU 136 HD13 -1.18 -0.02 -0.10 -0.04 0.93 -0.41 3aaqA1 LEU 136 HD23 0.00 0.00 -0.27 -0.04 0.89 0.58 3aaqA1 GLU 137 H 0.23 0.71 -0.15 -0.55 8.60 8.85 3aaqA1 GLU 137 HA 0.22 0.00 0.42 -0.75 4.29 4.18 3aaqA1 GLU 137 HB2 0.18 0.11 0.21 -0.04 2.09 2.55 3aaqA1 GLU 137 HB3 0.15 -0.03 -0.00 -0.04 1.99 2.06 3aaqA1 GLU 137 HG2 0.10 -0.04 0.03 -0.04 2.34 2.39 3aaqA1 GLU 137 HG3 0.16 0.06 0.07 -0.04 2.34 2.59 3aaqA1 TYR 138 H 0.31 0.46 -0.25 -0.55 8.29 8.26 3aaqA1 TYR 138 HA 0.10 0.03 0.41 -0.75 4.56 4.34 3aaqA1 TYR 138 HB2 0.08 -0.00 0.10 -0.04 3.06 3.19 3aaqA1 TYR 138 HB3 0.12 0.06 0.16 -0.04 2.98 3.28 3aaqA1 TYR 138 HD2 0.08 0.01 -0.10 -0.04 7.15 7.10 3aaqA1 TYR 138 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 3aaqA1 TRP 139 H 0.44 0.62 -0.09 -0.55 7.97 8.39 3aaqA1 TRP 139 HA -0.07 -0.01 0.38 -0.75 4.62 4.16 3aaqA1 TRP 139 HB2 0.06 0.01 0.05 -0.04 3.23 3.31 3aaqA1 TRP 139 HB3 -0.06 0.05 0.08 -0.04 3.23 3.26 3aaqA1 TRP 139 HD1 0.03 -0.04 -0.02 -0.04 7.22 7.14 3aaqA1 TRP 139 HE1 -0.03 0.00 -0.00 -0.04 10.20 10.13 3aaqA1 TRP 139 HE3 -1.44 0.06 -0.31 -0.04 7.59 5.85 3aaqA1 TRP 139 HZ2 -0.08 -0.01 -0.16 -0.04 7.44 7.15 3aaqA1 TRP 139 HZ3 -1.32 0.01 -0.14 -0.04 7.13 5.64 3aaqA1 TRP 139 HH2 -0.24 0.02 -0.16 -0.04 7.19 6.77 3aaqA1 PHE 140 H 0.50 0.56 -0.12 -0.55 8.34 8.73 3aaqA1 PHE 140 HA 0.08 0.01 0.47 -0.75 4.62 4.43 3aaqA1 PHE 140 HB2 0.15 0.10 0.12 -0.04 3.15 3.47 3aaqA1 PHE 140 HB3 0.12 -0.01 0.04 -0.04 3.06 3.18 3aaqA1 PHE 140 HD2 0.23 0.18 -0.04 -0.04 7.28 7.61 3aaqA1 PHE 140 HE2 -0.16 -0.04 -0.12 -0.04 7.38 7.02 3aaqA1 PHE 140 HZ -0.17 -0.04 -0.13 -0.04 7.32 6.94 3aaqA1 ARG 141 H 0.05 0.45 -0.20 -0.55 8.46 8.21 3aaqA1 ARG 141 HA -0.00 0.06 0.50 -0.75 4.34 4.14 3aaqA1 ARG 141 HB2 -0.14 0.11 0.13 -0.04 1.90 1.95 3aaqA1 ARG 141 HB3 -0.07 -0.08 0.08 -0.04 1.80 1.69 3aaqA1 ARG 141 HG2 0.04 -0.03 0.04 -0.04 1.67 1.68 3aaqA1 ARG 141 HG3 0.07 0.26 0.07 -0.04 1.67 2.03 3aaqA1 ARG 141 HD2 0.03 -0.03 0.01 -0.04 3.22 3.18 3aaqA1 ARG 141 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.17 3aaqA1 GLN 142 H -0.34 0.41 -0.43 -0.55 8.47 7.57 3aaqA1 GLN 142 HA -0.25 0.05 0.59 -0.75 4.36 4.01 3aaqA1 GLN 142 HB2 -0.59 0.13 0.05 -0.04 2.15 1.70 3aaqA1 GLN 142 HB3 -0.33 -0.11 0.13 -0.04 2.02 1.67 3aaqA1 GLN 142 HG2 -0.77 0.23 0.03 -0.04 2.40 1.85 3aaqA1 GLN 142 HG3 -0.40 -0.13 -0.01 -0.04 2.39 1.81 3aaqA1 GLN 142 HE21 -0.15 -0.03 -0.04 -0.04 6.97 6.70 3aaqA1 GLN 142 HE22 -0.18 -0.04 0.01 -0.04 7.69 7.44 3aaqA1 GLN 143 H -0.24 0.53 -0.32 -0.55 8.47 7.89 3aaqA1 GLN 143 HA -0.22 0.06 0.94 -0.75 4.36 4.40 3aaqA1 GLN 143 HB2 -0.11 0.12 0.20 -0.04 2.15 2.32 3aaqA1 GLN 143 HB3 -0.07 -0.15 0.06 -0.04 2.02 1.82 3aaqA1 GLN 143 HG2 -1.11 0.14 -0.16 -0.04 2.40 1.22 3aaqA1 GLN 143 HG3 -1.81 -0.06 -0.08 -0.04 2.39 0.40 3aaqA1 GLN 143 HE21 -0.40 -0.04 -0.05 -0.04 6.97 6.44 3aaqA1 GLN 143 HE22 -1.23 0.01 -0.11 -0.04 7.69 6.32 3aaqA1 SER 144 H -0.09 0.13 0.10 -0.55 8.46 8.06 3aaqA1 SER 144 HA -0.01 0.29 0.78 -0.75 4.49 4.79 3aaqA1 SER 144 HB2 -0.03 0.00 0.03 -0.04 3.95 3.91 3aaqA1 SER 144 HB3 -0.04 0.05 0.04 -0.04 3.93 3.94 3aaqA1 GLN 145 H -0.12 0.04 -0.01 -0.55 8.47 7.84 3aaqA1 GLN 145 HA -0.25 -0.04 0.54 -0.75 4.36 3.85 3aaqA1 GLN 145 HB2 -0.41 0.00 0.11 -0.04 2.15 1.82 3aaqA1 GLN 145 HB3 -0.39 -0.01 0.07 -0.04 2.02 1.66 3aaqA1 GLN 145 HG2 -1.93 0.03 -0.20 -0.04 2.40 0.26 3aaqA1 GLN 145 HG3 -1.10 -0.15 0.18 -0.04 2.39 1.29 3aaqA1 GLN 145 HE21 -0.28 0.17 0.00 -0.04 6.97 6.83 3aaqA1 GLN 145 HE22 -1.03 -0.03 -0.04 -0.04 7.69 6.55 3aaqA1 TRP 146 H 0.12 0.17 -0.46 -0.55 7.97 7.25 3aaqA1 TRP 146 HA 0.09 0.20 0.85 -0.75 4.62 5.01 3aaqA1 TRP 146 HB2 0.33 0.03 0.03 -0.04 3.23 3.58 3aaqA1 TRP 146 HB3 0.45 -0.03 -0.14 -0.04 3.23 3.47 3aaqA1 TRP 146 HD1 -0.01 -0.04 -0.10 -0.04 7.22 7.03 3aaqA1 TRP 146 HE1 0.06 0.04 -0.17 -0.04 10.20 10.09 3aaqA1 TRP 146 HE3 0.14 0.06 -0.14 -0.04 7.59 7.61 3aaqA1 TRP 146 HZ2 -0.03 0.23 0.02 -0.04 7.44 7.61 3aaqA1 TRP 146 HZ3 0.08 -0.04 -0.15 -0.04 7.13 6.98 3aaqA1 TRP 146 HH2 0.01 -0.06 -0.08 -0.04 7.19 7.02 3aaqA1 GLN 147 H 0.24 0.58 0.10 -0.55 8.47 8.84 3aaqA1 GLN 147 HA 0.12 0.21 0.81 -0.75 4.36 4.74 3aaqA1 GLN 147 HB2 0.05 -0.11 0.06 -0.04 2.15 2.11 3aaqA1 GLN 147 HB3 0.04 0.03 -0.03 -0.04 2.02 2.02 3aaqA1 GLN 147 HG2 0.04 0.10 -0.28 -0.04 2.40 2.21 3aaqA1 GLN 147 HG3 0.06 0.09 -0.29 -0.04 2.39 2.22 3aaqA1 GLN 147 HE21 0.00 -0.00 -0.09 -0.04 6.97 6.84 3aaqA1 GLN 147 HE22 -0.00 0.04 -0.10 -0.04 7.69 7.59 3aaqA1 LEU 148 H 0.10 0.28 -0.01 -0.55 8.37 8.19 3aaqA1 LEU 148 HA -0.23 0.05 0.50 -0.75 4.35 3.91 3aaqA1 LEU 148 HB2 -0.42 0.01 0.01 -0.04 1.64 1.20 3aaqA1 LEU 148 HB3 -0.07 0.04 0.07 -0.04 1.64 1.64 3aaqA1 LEU 148 HG -0.20 -0.03 -0.44 -0.04 1.64 0.93 3aaqA1 LEU 148 HD13 -0.66 0.02 -0.17 -0.04 0.93 0.08 3aaqA1 LEU 148 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 3aaqA1 VAL 149 H -0.32 0.60 0.45 -0.55 8.24 8.42 3aaqA1 VAL 149 HA -0.16 0.13 0.73 -0.75 4.13 4.07 3aaqA1 VAL 149 HB -1.21 -0.03 0.13 -0.04 2.12 0.97 3aaqA1 VAL 149 HG13 -0.22 -0.00 -0.11 -0.04 0.97 0.59 3aaqA1 VAL 149 HG23 -0.19 0.01 0.05 -0.04 0.95 0.77 3aaqA1 GLU 150 H -0.41 0.26 0.30 -0.55 8.60 8.20 3aaqA1 GLU 150 HA -0.04 0.18 0.52 -0.75 4.29 4.19 3aaqA1 GLU 150 HB2 0.31 -0.09 -0.08 -0.04 2.09 2.19 3aaqA1 GLU 150 HB3 0.14 0.01 0.00 -0.04 1.99 2.10 3aaqA1 GLU 150 HG2 0.03 0.23 -0.23 -0.04 2.34 2.33 3aaqA1 GLU 150 HG3 -0.04 -0.06 -0.24 -0.04 2.34 1.96 3aaqA1 ALA 151 H -0.00 0.30 0.09 -0.55 8.40 8.24 3aaqA1 ALA 151 HA 0.28 0.33 0.85 -0.75 4.34 5.04 3aaqA1 ALA 151 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 3aaqA1 LYS 152 H 0.33 0.67 0.33 -0.55 8.42 9.19 3aaqA1 LYS 152 HA -0.55 0.09 0.47 -0.75 4.32 3.58 3aaqA1 LYS 152 HB2 -0.08 0.00 0.06 -0.04 1.87 1.81 3aaqA1 LYS 152 HB3 -0.05 0.14 -0.24 -0.04 1.79 1.59 3aaqA1 LYS 152 HG2 0.17 -0.02 -0.19 -0.04 1.46 1.38 3aaqA1 LYS 152 HG3 -0.07 -0.06 -0.50 -0.04 1.46 0.80 3aaqA1 LYS 152 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.56 3aaqA1 LYS 152 HD3 0.09 0.04 -0.14 -0.04 1.68 1.62 3aaqA1 LYS 152 HE2 -0.02 0.02 -0.12 -0.04 2.99 2.82 3aaqA1 LYS 152 HE3 -0.18 -0.10 -0.14 -0.04 2.99 2.53 3aaqA1 THR 153 H 0.02 0.21 0.09 -0.55 8.28 8.06 3aaqA1 THR 153 HA 0.18 0.07 0.84 -0.75 4.39 4.73 3aaqA1 THR 153 HB 0.11 0.01 0.09 -0.04 4.32 4.50 3aaqA1 THR 153 HG23 0.07 0.03 -0.28 -0.04 1.22 1.00 3aaqA1 ILE 154 H -0.01 0.46 0.20 -0.55 8.25 8.35 3aaqA1 ILE 154 HA -0.13 0.07 0.42 -0.75 4.18 3.79 3aaqA1 ILE 154 HB -0.18 -0.05 0.02 -0.04 1.89 1.65 3aaqA1 ILE 154 HG12 -0.08 0.16 -0.04 -0.04 1.49 1.49 3aaqA1 ILE 154 HG13 -0.18 -0.05 -0.15 -0.04 1.21 0.79 3aaqA1 ILE 154 HG23 -0.57 0.02 -0.09 -0.04 0.93 0.25 3aaqA1 ILE 154 HD13 -0.18 -0.02 -0.18 -0.04 0.88 0.45 3aaqA1 THR 155 H -0.12 0.13 0.16 -0.55 8.28 7.90 3aaqA1 THR 155 HA -0.09 0.18 0.57 -0.75 4.39 4.29 3aaqA1 THR 155 HB -0.13 -0.00 0.17 -0.04 4.32 4.31 3aaqA1 THR 155 HG23 -0.08 0.06 0.09 -0.04 1.22 1.25 3aaqA1 GLY 156 H -0.12 0.24 0.12 -0.55 8.43 8.13 3aaqA1 GLY 156 HA2 -0.15 0.04 0.41 -0.51 4.01 3.80 3aaqA1 GLY 156 HA3 -0.12 0.07 0.26 -0.51 4.01 3.72 3aaqA1 ASN 157 H -0.19 0.11 -0.21 -0.55 8.53 7.70 3aaqA1 ASN 157 HA -0.23 0.10 0.28 -0.75 4.76 4.15 3aaqA1 ASN 157 HB2 -0.19 -0.10 0.04 -0.04 2.88 2.59 3aaqA1 ASN 157 HB3 -0.24 0.21 -0.05 -0.04 2.79 2.67 3aaqA1 ASN 157 HD21 -0.24 -0.02 -0.02 -0.04 7.03 6.71 3aaqA1 ASN 157 HD22 -0.15 -0.04 0.05 -0.04 7.74 7.56 3aaqA1 ASP 158 H -0.23 0.03 -0.28 -0.55 8.40 7.37 3aaqA1 ASP 158 HA -0.47 0.15 0.34 -0.75 4.63 3.90 3aaqA1 ASP 158 HB2 -0.24 0.18 0.07 -0.04 2.71 2.68 3aaqA1 ASP 158 HB3 -0.33 0.03 -0.14 -0.04 2.70 2.22 3aaqA1 GLU 159 H -0.28 0.41 -0.34 -0.55 8.60 7.84 3aaqA1 GLU 159 HA -0.24 0.01 0.28 -0.75 4.29 3.59 3aaqA1 GLU 159 HB2 -0.35 0.07 -0.02 -0.04 2.09 1.76 3aaqA1 GLU 159 HB3 -0.25 0.11 0.04 -0.04 1.99 1.85 3aaqA1 GLU 159 HG2 -0.37 0.00 -0.19 -0.04 2.34 1.74 3aaqA1 GLU 159 HG3 -0.99 -0.01 -0.04 -0.04 2.34 1.25 3aaqA1 ALA 160 H -0.20 0.55 -0.27 -0.55 8.40 7.93 3aaqA1 ALA 160 HA -0.03 -0.09 0.34 -0.75 4.34 3.81 3aaqA1 ALA 160 HB3 -0.12 0.07 0.01 -0.04 1.41 1.33 3aaqA1 LEU 161 H -0.30 0.55 -0.25 -0.55 8.37 7.83 3aaqA1 LEU 161 HA -0.13 0.06 0.39 -0.75 4.35 3.92 3aaqA1 LEU 161 HB2 -0.36 0.03 0.01 -0.04 1.64 1.28 3aaqA1 LEU 161 HB3 -0.66 0.15 0.14 -0.04 1.64 1.23 3aaqA1 LEU 161 HG -0.33 -0.03 -0.38 -0.04 1.64 0.86 3aaqA1 LEU 161 HD13 -0.22 -0.00 -0.11 -0.04 0.93 0.55 3aaqA1 LEU 161 HD23 -0.76 0.00 -0.08 -0.04 0.89 0.01 3aaqA1 PHE 162 H -0.43 0.50 -0.14 -0.55 8.34 7.72 3aaqA1 PHE 162 HA 0.10 0.05 0.36 -0.75 4.62 4.36 3aaqA1 PHE 162 HB2 0.25 0.00 0.04 -0.04 3.15 3.40 3aaqA1 PHE 162 HB3 0.40 0.10 0.00 -0.04 3.06 3.53 3aaqA1 PHE 162 HD2 0.08 -0.04 -0.27 -0.04 7.28 7.02 3aaqA1 PHE 162 HE2 0.02 0.01 -0.15 -0.04 7.38 7.22 3aaqA1 PHE 162 HZ 0.16 0.03 -0.10 -0.04 7.32 7.37 3aaqA1 ASP 163 H 0.17 0.65 -0.15 -0.55 8.40 8.52 3aaqA1 ASP 163 HA 0.24 -0.12 0.38 -0.75 4.63 4.37 3aaqA1 ASP 163 HB2 0.13 0.25 0.08 -0.04 2.71 3.12 3aaqA1 ASP 163 HB3 0.16 -0.04 -0.17 -0.04 2.70 2.60 3aaqA1 TRP 164 H 0.29 0.64 -0.18 -0.55 7.97 8.17 3aaqA1 TRP 164 HA 0.05 -0.02 0.35 -0.75 4.62 4.24 3aaqA1 TRP 164 HB2 -0.00 0.03 0.04 -0.04 3.23 3.26 3aaqA1 TRP 164 HB3 -0.03 0.13 0.05 -0.04 3.23 3.34 3aaqA1 TRP 164 HD1 0.04 -0.03 -0.07 -0.04 7.22 7.13 3aaqA1 TRP 164 HE1 -0.01 0.53 0.13 -0.04 10.20 10.81 3aaqA1 TRP 164 HE3 -0.01 0.01 -0.32 -0.04 7.59 7.23 3aaqA1 TRP 164 HZ2 -0.02 0.03 0.02 -0.04 7.44 7.43 3aaqA1 TRP 164 HZ3 0.00 -0.00 -0.15 -0.04 7.13 6.94 3aaqA1 TRP 164 HH2 0.00 0.10 -0.07 -0.04 7.19 7.17 3aaqA1 LEU 165 H 0.32 0.55 -0.16 -0.55 8.37 8.54 3aaqA1 LEU 165 HA 0.03 0.07 0.41 -0.75 4.35 4.10 3aaqA1 LEU 165 HB2 0.21 -0.02 0.15 -0.04 1.64 1.93 3aaqA1 LEU 165 HB3 0.10 -0.02 -0.02 -0.04 1.64 1.66 3aaqA1 LEU 165 HG 0.37 0.10 -0.03 -0.04 1.64 2.03 3aaqA1 LEU 165 HD13 0.15 -0.02 -0.13 -0.04 0.93 0.89 3aaqA1 LEU 165 HD23 0.30 0.00 -0.11 -0.04 0.89 1.04 3aaqA1 ALA 166 H 0.11 0.62 -0.16 -0.55 8.40 8.43 3aaqA1 ALA 166 HA -0.00 0.02 0.30 -0.75 4.34 3.91 3aaqA1 ALA 166 HB3 0.08 -0.04 -0.02 -0.04 1.41 1.40 3aaqA1 VAL 167 H -0.02 0.59 -0.12 -0.55 8.24 8.14 3aaqA1 VAL 167 HA -0.08 -0.00 0.38 -0.75 4.13 3.67 3aaqA1 VAL 167 HB -0.16 0.12 0.04 -0.04 2.12 2.07 3aaqA1 VAL 167 HG13 -0.23 0.00 -0.21 -0.04 0.97 0.49 3aaqA1 VAL 167 HG23 0.06 -0.00 -0.10 -0.04 0.95 0.86 3aaqA1 ASN 168 H -0.43 0.59 -0.16 -0.55 8.53 7.98 3aaqA1 ASN 168 HA -0.42 0.02 0.31 -0.75 4.76 3.91 3aaqA1 ASN 168 HB2 -0.87 0.16 0.05 -0.04 2.88 2.18 3aaqA1 ASN 168 HB3 -0.56 -0.07 -0.13 -0.04 2.79 1.98 3aaqA1 ASN 168 HD21 -1.43 0.01 -0.10 -0.04 7.03 5.47 3aaqA1 ASN 168 HD22 -1.80 0.46 0.07 -0.04 7.74 6.43 3aaqA1 TYR 169 H -0.04 0.52 -0.38 -0.55 8.29 7.84 3aaqA1 TYR 169 HA -0.07 -0.03 0.53 -0.75 4.56 4.23 3aaqA1 TYR 169 HB2 -0.06 0.08 0.06 -0.04 3.06 3.11 3aaqA1 TYR 169 HB3 -0.09 0.07 0.12 -0.04 2.98 3.05 3aaqA1 TYR 169 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 3aaqA1 TYR 169 HE2 0.03 0.05 -0.01 -0.04 6.85 6.89 3aaqA1 LYS 170 H 0.02 0.52 -0.03 -0.55 8.42 8.38 3aaqA1 LYS 170 HA -0.11 0.02 0.45 -0.75 4.32 3.92 3aaqA1 LEU 171 H -0.22 0.49 -0.30 -0.55 8.37 7.79 3aaqA1 LEU 171 HA -0.19 0.08 0.38 -0.75 4.35 3.86 3aaqA1 LEU 171 HB2 -0.36 -0.02 0.00 -0.04 1.64 1.22 3aaqA1 LEU 171 HB3 -0.33 -0.02 0.04 -0.04 1.64 1.29 3aaqA1 LEU 171 HG -0.39 0.14 -0.03 -0.04 1.64 1.32 3aaqA1 LEU 171 HD13 -1.27 -0.03 -0.16 -0.04 0.93 -0.56 3aaqA1 LEU 171 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.49 3aaqA1 ASP 172 H -0.26 0.42 -0.66 -0.55 8.40 7.35 3aaqA1 ASP 172 HA -0.24 -0.01 0.35 -0.75 4.63 3.98 3aaqA1 ASP 172 HB2 -0.20 0.05 0.01 -0.04 2.71 2.53 3aaqA1 ASP 172 HB3 -0.15 0.11 0.11 -0.04 2.70 2.73 3aaqA1 THR 173 H -0.21 0.50 -0.13 -0.55 8.28 7.89 3aaqA1 THR 173 HA -0.12 0.20 0.82 -0.75 4.39 4.54 3aaqA1 THR 173 HB -0.15 0.01 0.04 -0.04 4.32 4.18 3aaqA1 THR 173 HG23 -0.17 0.04 -0.12 -0.04 1.22 0.93 3aaqA1 LEU 174 H -0.10 0.12 -0.20 -0.55 8.37 7.64 3aaqA1 LEU 174 HA 0.01 0.16 0.21 -0.75 4.35 3.98 3aaqA1 LEU 174 HB2 0.15 -0.02 -0.03 -0.04 1.64 1.70 3aaqA1 LEU 174 HB3 0.40 0.01 -0.16 -0.04 1.64 1.85 3aaqA1 LEU 174 HG -0.13 -0.09 -0.39 -0.04 1.64 0.98 3aaqA1 LEU 174 HD13 0.18 0.01 -0.08 -0.04 0.93 1.00 3aaqA1 LEU 174 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 3aaqA1 LYS 175 H -0.09 0.06 -0.21 -0.55 8.42 7.62 3aaqA1 LYS 175 HA 0.05 0.19 0.59 -0.75 4.32 4.40 3aaqA1 LYS 175 HB2 -0.15 0.03 -0.02 -0.04 1.87 1.68 3aaqA1 LYS 175 HB3 -0.11 0.01 0.11 -0.04 1.79 1.76 3aaqA1 LYS 175 HG2 -0.51 0.02 0.01 -0.04 1.46 0.95 3aaqA1 LYS 175 HG3 -0.63 -0.09 -0.06 -0.04 1.46 0.63 3aaqA1 LYS 175 HD2 -0.28 0.04 0.00 -0.04 1.69 1.41 3aaqA1 LYS 175 HD3 -0.33 -0.02 0.01 -0.04 1.68 1.30 3aaqA1 LYS 175 HE2 -1.57 -0.00 -0.02 -0.04 2.99 1.36 3aaqA1 LYS 175 HE3 -0.47 0.02 0.01 -0.04 2.99 2.50 3aaqA1 SER 176 H -0.02 0.18 -0.80 -0.55 8.46 7.28 3aaqA1 SER 176 HA -0.01 0.11 0.50 -0.75 4.49 4.34 3aaqA1 SER 176 HB2 -0.03 0.29 0.07 -0.04 3.95 4.24 3aaqA1 SER 176 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 3aaqA1 SER 181 HA 0.06 -0.04 0.40 -0.75 4.49 4.16 3aaqA1 SER 181 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 3aaqA1 SER 181 HB3 -0.06 -0.12 0.24 -0.04 3.93 3.95 3aaqA1 VAL 182 H 0.16 0.16 0.21 -0.55 8.24 8.22 3aaqA1 VAL 182 HA -0.05 0.18 1.00 -0.75 4.13 4.50 3aaqA1 VAL 182 HB -0.01 -0.04 0.10 -0.04 2.12 2.13 3aaqA1 VAL 182 HG13 -0.09 -0.01 -0.16 -0.04 0.97 0.67 3aaqA1 VAL 182 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.75 3aaqA1 GLY 183 H -0.28 0.77 0.45 -0.55 8.43 8.82 3aaqA1 GLY 183 HA2 0.15 0.27 1.12 -0.51 4.01 5.04 3aaqA1 GLY 183 HA3 -0.95 -0.03 0.42 -0.51 4.01 2.95 3aaqA1 VAL 184 H 0.50 0.74 0.40 -0.55 8.24 9.33 3aaqA1 VAL 184 HA 0.40 0.38 1.00 -0.75 4.13 5.16 3aaqA1 VAL 184 HB 0.37 -0.02 0.01 -0.04 2.12 2.44 3aaqA1 VAL 184 HG13 0.19 -0.04 -0.33 -0.04 0.97 0.75 3aaqA1 VAL 184 HG23 0.07 0.01 -0.22 -0.04 0.95 0.78 3aaqA1 MET 185 H 0.27 0.68 0.40 -0.55 8.47 9.27 3aaqA1 MET 185 HA 0.16 0.35 1.00 -0.75 4.52 5.27 3aaqA1 MET 185 HB2 0.07 -0.03 0.13 -0.04 2.15 2.28 3aaqA1 MET 185 HB3 0.08 -0.06 -0.00 -0.04 2.03 2.01 3aaqA1 MET 185 HG2 -0.17 0.03 0.04 -0.04 2.63 2.49 3aaqA1 MET 185 HG3 -0.06 0.02 -0.27 -0.04 2.56 2.22 3aaqA1 MET 185 HE3 -0.28 0.02 -0.15 -0.04 2.10 1.64 3aaqA1 ASP 186 H 0.12 0.49 0.23 -0.55 8.40 8.70 3aaqA1 ASP 186 HA 0.10 0.15 0.90 -0.75 4.63 5.02 3aaqA1 ASP 186 HB2 0.09 0.07 -0.04 -0.04 2.71 2.80 3aaqA1 ASP 186 HB3 0.07 -0.07 0.14 -0.04 2.70 2.80 3aaqA1 MET 187 H 0.07 0.69 0.26 -0.55 8.47 8.94 3aaqA1 MET 187 HA 0.15 0.18 0.90 -0.75 4.52 4.99 3aaqA1 MET 187 HB2 0.13 -0.36 0.34 -0.04 2.15 2.22 3aaqA1 MET 187 HB3 0.34 0.09 0.12 -0.04 2.03 2.54 3aaqA1 MET 187 HG2 -0.00 0.17 0.00 -0.04 2.63 2.76 3aaqA1 MET 187 HG3 -0.16 -0.05 -0.01 -0.04 2.56 2.30 3aaqA1 MET 187 HE3 -0.08 0.02 -0.09 -0.04 2.10 1.92 3aaqA1 GLY 188 H 0.10 0.42 0.23 -0.55 8.43 8.64 3aaqA1 GLY 188 HA2 0.08 0.11 0.62 -0.51 4.01 4.32 3aaqA1 GLY 188 HA3 0.06 -0.02 0.40 -0.51 4.01 3.94 3aaqA1 GLY 189 H 0.06 0.12 0.22 -0.55 8.43 8.28 3aaqA1 GLY 189 HA2 0.02 0.06 0.55 -0.51 4.01 4.14 3aaqA1 GLY 189 HA3 0.04 0.11 0.37 -0.51 4.01 4.02 3aaqA1 ALA 190 H 0.03 -0.05 0.05 -0.55 8.40 7.88 3aaqA1 ALA 190 HA -0.01 0.25 0.94 -0.75 4.34 4.76 3aaqA1 ALA 190 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 3aaqA1 SER 191 H 0.03 -0.01 0.13 -0.55 8.46 8.07 3aaqA1 SER 191 HA 0.06 0.30 1.11 -0.75 4.49 5.21 3aaqA1 SER 191 HB2 0.04 0.12 -0.16 -0.04 3.95 3.91 3aaqA1 SER 191 HB3 0.02 -0.02 -0.13 -0.04 3.93 3.76 3aaqA1 VAL 192 H 0.14 0.44 0.22 -0.55 8.24 8.49 3aaqA1 VAL 192 HA 0.11 0.13 0.96 -0.75 4.13 4.58 3aaqA1 VAL 192 HB 0.17 0.16 0.12 -0.04 2.12 2.53 3aaqA1 VAL 192 HG13 0.15 -0.06 -0.20 -0.04 0.97 0.82 3aaqA1 VAL 192 HG23 0.18 0.02 -0.08 -0.04 0.95 1.02 3aaqA1 GLN 193 H 0.12 0.56 0.38 -0.55 8.47 8.98 3aaqA1 GLN 193 HA 0.10 0.33 1.20 -0.75 4.36 5.24 3aaqA1 GLN 193 HB2 0.05 -0.14 0.09 -0.04 2.15 2.11 3aaqA1 GLN 193 HB3 0.03 0.15 -0.02 -0.04 2.02 2.14 3aaqA1 GLN 193 HG2 -0.08 -0.00 -0.13 -0.04 2.40 2.15 3aaqA1 GLN 193 HG3 -0.04 0.08 -0.04 -0.04 2.39 2.34 3aaqA1 GLN 193 HE21 -0.06 -0.12 -0.15 -0.04 6.97 6.61 3aaqA1 GLN 193 HE22 -0.06 0.07 -0.15 -0.04 7.69 7.51 3aaqA1 ILE 194 H 0.10 0.77 0.45 -0.55 8.25 9.02 3aaqA1 ILE 194 HA 0.14 0.29 0.90 -0.75 4.18 4.76 3aaqA1 ILE 194 HB -0.26 -0.06 -0.04 -0.04 1.89 1.49 3aaqA1 ILE 194 HG12 0.46 0.06 -0.12 -0.04 1.49 1.85 3aaqA1 ILE 194 HG13 0.08 0.04 0.07 -0.04 1.21 1.36 3aaqA1 ILE 194 HG23 0.19 -0.00 -0.07 -0.04 0.93 1.01 3aaqA1 ILE 194 HD13 -0.78 -0.00 -0.07 -0.04 0.88 -0.01 3aaqA1 VAL 195 H 0.37 0.48 0.29 -0.55 8.24 8.83 3aaqA1 VAL 195 HA -0.17 0.40 0.86 -0.75 4.13 4.46 3aaqA1 VAL 195 HB -0.06 -0.08 -0.07 -0.04 2.12 1.86 3aaqA1 VAL 195 HG13 0.26 -0.00 -0.05 -0.04 0.97 1.14 3aaqA1 VAL 195 HG23 -0.29 0.04 -0.18 -0.04 0.95 0.49 3aaqA1 PHE 196 H -0.51 0.57 0.34 -0.55 8.34 8.19 3aaqA1 PHE 196 HA 0.00 0.21 0.74 -0.75 4.62 4.81 3aaqA1 PHE 196 HB2 -0.11 0.19 0.02 -0.04 3.15 3.20 3aaqA1 PHE 196 HB3 -0.11 -0.08 0.02 -0.04 3.06 2.85 3aaqA1 PHE 196 HD2 0.18 0.12 -0.29 -0.04 7.28 7.25 3aaqA1 PHE 196 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 3aaqA1 PHE 196 HZ -0.22 -0.01 -0.12 -0.04 7.32 6.94 3aaqA1 PRO 197 HA -0.20 0.13 0.77 -0.51 4.44 4.63 3aaqA1 PRO 197 HB2 0.03 0.05 0.07 -0.04 2.28 2.39 3aaqA1 PRO 197 HB3 -0.04 0.02 0.14 -0.04 2.02 2.10 3aaqA1 PRO 197 HG2 0.14 -0.04 0.17 -0.04 2.03 2.26 3aaqA1 PRO 197 HG3 0.05 0.02 0.13 -0.04 2.03 2.18 3aaqA1 PRO 197 HD2 0.11 0.09 0.11 -0.04 3.68 3.95 3aaqA1 PRO 197 HD3 0.24 0.36 0.25 -0.04 3.65 4.46 3aaqA1 MET 198 H -0.08 0.51 0.21 -0.55 8.47 8.56 3aaqA1 MET 198 HA 0.05 0.17 0.58 -0.75 4.52 4.57 3aaqA1 MET 198 HB2 0.15 0.11 -0.16 -0.04 2.15 2.22 3aaqA1 MET 198 HB3 0.00 -0.14 -0.09 -0.04 2.03 1.76 3aaqA1 MET 198 HG2 0.02 0.22 -0.32 -0.04 2.63 2.52 3aaqA1 MET 198 HG3 0.06 0.04 -0.00 -0.04 2.56 2.62 3aaqA1 MET 198 HE3 0.08 -0.01 -0.13 -0.04 2.10 2.01 3aaqA1 PRO 199 HA -0.02 -0.04 0.41 -0.51 4.44 4.28 3aaqA1 PRO 199 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.28 3aaqA1 PRO 199 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 3aaqA1 PRO 199 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 3aaqA1 PRO 199 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 3aaqA1 PRO 199 HD2 0.02 0.13 0.13 -0.04 3.68 3.91 3aaqA1 PRO 199 HD3 0.01 0.18 0.12 -0.04 3.65 3.93 3aaqA1 LYS 200 H -0.03 0.03 0.15 -0.55 8.42 8.02 3aaqA1 LYS 200 HA -0.03 0.06 0.37 -0.75 4.32 3.96 3aaqA1 LYS 200 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 3aaqA1 LYS 200 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.77 3aaqA1 LYS 200 HG2 -0.02 -0.05 -0.23 -0.04 1.46 1.12 3aaqA1 LYS 200 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 3aaqA1 LYS 200 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.60 3aaqA1 LYS 200 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.56 3aaqA1 LYS 200 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.83 3aaqA1 LYS 200 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.87 3aaqA1 ASN 201 H -0.01 0.19 0.08 -0.55 8.53 8.24 3aaqA1 ASN 201 HA -0.00 0.11 0.87 -0.75 4.76 4.99 3aaqA1 ASN 201 HB2 0.01 0.28 -0.15 -0.04 2.88 2.97 3aaqA1 ASN 201 HB3 0.02 -0.02 0.11 -0.04 2.79 2.86 3aaqA1 ASN 201 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.92 3aaqA1 ASN 201 HD22 0.00 0.12 -0.07 -0.04 7.74 7.76 3aaqA1 ALA 202 H -0.00 0.21 0.08 -0.55 8.40 8.14 3aaqA1 ALA 202 HA -0.01 0.12 0.29 -0.75 4.34 3.98 3aaqA1 ALA 202 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3aaqA1 GLU 203 H 0.01 0.05 -0.49 -0.55 8.60 7.61 3aaqA1 GLU 203 HA 0.01 0.18 0.82 -0.75 4.29 4.55 3aaqA1 GLU 203 HB2 0.01 0.02 -0.00 -0.04 2.09 2.07 3aaqA1 GLU 203 HB3 0.01 0.01 0.13 -0.04 1.99 2.11 3aaqA1 GLU 203 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 3aaqA1 GLU 203 HG3 0.00 -0.09 -0.15 -0.04 2.34 2.07 3aaqA1 ILE 204 H 0.01 0.46 -0.16 -0.55 8.25 8.01 3aaqA1 ILE 204 HA 0.05 0.12 0.83 -0.75 4.18 4.43 3aaqA1 ILE 204 HB 0.05 0.10 0.05 -0.04 1.89 2.05 3aaqA1 ILE 204 HG12 0.03 -0.18 -0.27 -0.04 1.49 1.03 3aaqA1 ILE 204 HG13 0.05 0.06 -0.05 -0.04 1.21 1.22 3aaqA1 ILE 204 HG23 0.19 0.04 -0.05 -0.04 0.93 1.07 3aaqA1 ILE 204 HD13 0.04 0.03 -0.04 -0.04 0.88 0.87 3aaqA1 SER 205 H 0.04 0.13 0.11 -0.55 8.46 8.20 3aaqA1 SER 205 HA 0.00 0.05 0.44 -0.75 4.49 4.23 3aaqA1 SER 205 HB2 0.02 0.10 0.15 -0.04 3.95 4.18 3aaqA1 SER 205 HB3 -0.00 0.02 0.15 -0.04 3.93 4.05 3aaqA1 LYS 206 H -0.07 0.14 0.23 -0.55 8.42 8.17 3aaqA1 LYS 206 HA -0.10 0.16 0.50 -0.75 4.32 4.12 3aaqA1 HIS 207 H -0.11 0.00 -0.17 -0.55 8.41 7.59 3aaqA1 HIS 207 HA -0.13 0.11 0.51 -0.75 4.63 4.36 3aaqA1 HIS 207 HB2 -0.13 -0.01 0.05 -0.04 3.26 3.13 3aaqA1 HIS 207 HB3 -0.16 -0.04 0.04 -0.04 3.20 3.00 3aaqA1 HIS 207 HD2 -0.06 -0.00 0.06 -0.04 6.97 6.92 3aaqA1 HIS 207 HE1 -0.06 0.01 0.02 -0.04 7.75 7.68 3aaqA1 ASN 208 H -0.10 0.27 -0.38 -0.55 8.53 7.77 3aaqA1 ASN 208 HA -0.38 0.16 0.89 -0.75 4.76 4.67 3aaqA1 ASN 208 HB2 -0.09 0.05 0.12 -0.04 2.88 2.92 3aaqA1 ASN 208 HB3 -0.69 0.04 0.27 -0.04 2.79 2.38 3aaqA1 ASN 208 HD21 -0.78 -0.15 0.06 -0.04 7.03 6.12 3aaqA1 ASN 208 HD22 -0.66 0.52 0.30 -0.04 7.74 7.86 3aaqA1 GLN 209 H -0.17 0.38 -0.38 -0.55 8.47 7.75 3aaqA1 GLN 209 HA -0.20 0.39 1.05 -0.75 4.36 4.85 3aaqA1 GLN 209 HB2 -0.09 -0.03 0.06 -0.04 2.15 2.04 3aaqA1 GLN 209 HB3 -0.09 -0.04 -0.03 -0.04 2.02 1.82 3aaqA1 GLN 209 HG2 -0.00 0.11 -0.05 -0.04 2.40 2.41 3aaqA1 GLN 209 HG3 -0.01 -0.04 -0.48 -0.04 2.39 1.81 3aaqA1 GLN 209 HE21 -0.00 0.27 0.05 -0.04 6.97 7.24 3aaqA1 GLN 209 HE22 0.00 0.08 -0.31 -0.04 7.69 7.42 3aaqA1 VAL 210 H -0.21 0.59 0.31 -0.55 8.24 8.38 3aaqA1 VAL 210 HA -0.14 0.18 0.92 -0.75 4.13 4.33 3aaqA1 VAL 210 HB -0.25 -0.04 -0.00 -0.04 2.12 1.78 3aaqA1 VAL 210 HG13 -0.18 -0.00 -0.17 -0.04 0.97 0.58 3aaqA1 VAL 210 HG23 -0.25 -0.01 -0.27 -0.04 0.95 0.39 3aaqA1 GLU 211 H -0.08 0.20 0.15 -0.55 8.60 8.33 3aaqA1 GLU 211 HA -0.09 0.36 1.14 -0.75 4.29 4.95 3aaqA1 GLU 211 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.13 3aaqA1 GLU 211 HB3 -0.04 0.04 0.05 -0.04 1.99 1.99 3aaqA1 GLU 211 HG2 -0.06 0.03 0.03 -0.04 2.34 2.30 3aaqA1 GLU 211 HG3 -0.07 -0.06 -0.14 -0.04 2.34 2.02 3aaqA1 LEU 212 H -0.06 0.64 0.30 -0.55 8.37 8.70 3aaqA1 LEU 212 HA 0.03 0.13 0.49 -0.75 4.35 4.24 3aaqA1 LEU 212 HB2 0.11 0.05 0.06 -0.04 1.64 1.82 3aaqA1 LEU 212 HB3 0.12 0.06 0.02 -0.04 1.64 1.79 3aaqA1 LEU 212 HG -0.05 -0.04 -0.16 -0.04 1.64 1.35 3aaqA1 LEU 212 HD13 -0.15 -0.01 -0.21 -0.04 0.93 0.52 3aaqA1 LEU 212 HD23 0.12 0.01 -0.23 -0.04 0.89 0.75 3aaqA1 ASN 213 H 0.03 0.26 0.12 -0.55 8.53 8.38 3aaqA1 ASN 213 HA 0.02 0.43 0.91 -0.75 4.76 5.37 3aaqA1 ASN 213 HB2 0.00 -0.04 -0.13 -0.04 2.88 2.68 3aaqA1 ASN 213 HB3 -0.00 0.01 0.05 -0.04 2.79 2.81 3aaqA1 ASN 213 HD21 0.02 0.19 -0.57 -0.04 7.03 6.63 3aaqA1 ASN 213 HD22 0.01 -0.05 -0.30 -0.04 7.74 7.37 3aaqA1 ILE 214 H 0.05 0.77 0.16 -0.55 8.25 8.67 3aaqA1 ILE 214 HA -0.09 0.19 0.92 -0.75 4.18 4.45 3aaqA1 ILE 214 HB 0.06 -0.00 -0.22 -0.04 1.89 1.69 3aaqA1 ILE 214 HG12 0.09 -0.01 -0.13 -0.04 1.49 1.39 3aaqA1 ILE 214 HG13 -0.26 -0.01 -0.26 -0.04 1.21 0.64 3aaqA1 ILE 214 HG23 0.18 0.04 -0.05 -0.04 0.93 1.07 3aaqA1 ILE 214 HD13 -0.20 0.01 -0.03 -0.04 0.88 0.62 3aaqA1 TYR 215 H -0.37 0.19 0.05 -0.55 8.29 7.61 3aaqA1 TYR 215 HA 0.02 -0.06 0.27 -0.75 4.56 4.03 3aaqA1 TYR 215 HB2 0.03 0.23 -0.07 -0.04 3.06 3.21 3aaqA1 TYR 215 HB3 0.02 -0.02 0.18 -0.04 2.98 3.12 3aaqA1 TYR 215 HD2 0.03 -0.00 -0.20 -0.04 7.15 6.93 3aaqA1 TYR 215 HE2 0.05 0.01 -0.10 -0.04 6.85 6.77 3aaqA1 GLY 216 H 0.04 0.11 -0.43 -0.55 8.43 7.60 3aaqA1 GLY 216 HA2 0.04 0.01 0.19 -0.51 4.01 3.74 3aaqA1 GLY 216 HA3 0.06 0.08 0.37 -0.51 4.01 4.01 3aaqA1 GLN 217 H 0.07 0.53 -0.41 -0.55 8.47 8.12 3aaqA1 GLN 217 HA 0.04 0.15 1.00 -0.75 4.36 4.79 3aaqA1 GLN 217 HB2 0.08 0.02 -0.02 -0.04 2.15 2.19 3aaqA1 GLN 217 HB3 0.05 -0.01 0.01 -0.04 2.02 2.04 3aaqA1 GLN 217 HG2 0.06 -0.06 -0.09 -0.04 2.40 2.27 3aaqA1 GLN 217 HG3 0.09 0.06 -0.17 -0.04 2.39 2.33 3aaqA1 GLN 217 HE21 0.15 0.60 0.30 -0.04 6.97 7.98 3aaqA1 GLN 217 HE22 0.19 0.07 0.06 -0.04 7.69 7.98 3aaqA1 ASN 218 H 0.02 0.12 0.17 -0.55 8.53 8.30 3aaqA1 ASN 218 HA 0.01 0.15 0.74 -0.75 4.76 4.90 3aaqA1 ASN 218 HB2 0.00 -0.03 0.16 -0.04 2.88 2.97 3aaqA1 ASN 218 HB3 -0.01 0.00 -0.05 -0.04 2.79 2.70 3aaqA1 ASN 218 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 3aaqA1 ASN 218 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 3aaqA1 ILE 219 H -0.02 0.78 0.46 -0.55 8.25 8.93 3aaqA1 ILE 219 HA -0.04 0.15 0.87 -0.75 4.18 4.41 3aaqA1 ILE 219 HB -0.06 -0.08 0.07 -0.04 1.89 1.77 3aaqA1 ILE 219 HG12 0.06 0.13 -0.29 -0.04 1.49 1.36 3aaqA1 ILE 219 HG13 0.15 -0.05 -0.12 -0.04 1.21 1.15 3aaqA1 ILE 219 HG23 -0.30 -0.01 -0.21 -0.04 0.93 0.37 3aaqA1 ILE 219 HD13 0.10 0.07 -0.14 -0.04 0.88 0.87 3aaqA1 ASN 220 H -0.09 0.20 0.16 -0.55 8.53 8.25 3aaqA1 ASN 220 HA -0.14 0.33 1.07 -0.75 4.76 5.26 3aaqA1 ASN 220 HB2 -0.07 -0.11 0.08 -0.04 2.88 2.75 3aaqA1 ASN 220 HB3 -0.07 0.06 0.11 -0.04 2.79 2.85 3aaqA1 ASN 220 HD21 -0.06 -0.12 -0.22 -0.04 7.03 6.60 3aaqA1 ASN 220 HD22 -0.06 1.05 -0.17 -0.04 7.74 8.52 3aaqA1 LEU 221 H -0.23 0.62 0.34 -0.55 8.37 8.55 3aaqA1 LEU 221 HA -0.33 0.18 1.02 -0.75 4.35 4.46 3aaqA1 LEU 221 HB2 -0.41 -0.11 -0.04 -0.04 1.64 1.05 3aaqA1 LEU 221 HB3 -0.55 0.07 -0.13 -0.04 1.64 1.00 3aaqA1 LEU 221 HG -0.58 -0.05 -0.39 -0.04 1.64 0.58 3aaqA1 LEU 221 HD13 -0.76 -0.02 -0.16 -0.04 0.93 -0.05 3aaqA1 LEU 221 HD23 -1.38 0.03 -0.21 -0.04 0.89 -0.70 3aaqA1 TYR 222 H -0.30 0.63 0.29 -0.55 8.29 8.37 3aaqA1 TYR 222 HA -0.27 0.33 1.04 -0.75 4.56 4.90 3aaqA1 TYR 222 HB2 -0.30 0.02 0.08 -0.04 3.06 2.82 3aaqA1 TYR 222 HB3 -1.16 -0.01 0.12 -0.04 2.98 1.89 3aaqA1 TYR 222 HD2 -0.40 -0.05 -0.12 -0.04 7.15 6.53 3aaqA1 TYR 222 HE2 0.08 -0.11 -0.08 -0.04 6.85 6.70 3aaqA1 VAL 223 H -0.80 0.69 0.14 -0.55 8.24 7.73 3aaqA1 VAL 223 HA -0.36 0.24 1.03 -0.75 4.13 4.29 3aaqA1 VAL 223 HB -0.29 -0.13 -0.01 -0.04 2.12 1.65 3aaqA1 VAL 223 HG13 -0.29 -0.01 -0.29 -0.04 0.97 0.34 3aaqA1 VAL 223 HG23 -0.34 0.01 -0.23 -0.04 0.95 0.34 3aaqA1 HIS 224 H -0.14 0.68 0.35 -0.55 8.41 8.76 3aaqA1 HIS 224 HA -0.35 0.05 0.62 -0.75 4.63 4.20 3aaqA1 HIS 224 HB2 -0.21 0.11 -0.26 -0.04 3.26 2.86 3aaqA1 HIS 224 HB3 -0.00 -0.06 -0.02 -0.04 3.20 3.07 3aaqA1 HIS 224 HD2 -1.07 -0.01 -0.22 -0.04 6.97 5.62 3aaqA1 HIS 224 HE1 0.05 0.02 0.00 -0.04 7.75 7.78 3aaqA1 SER 225 H -0.23 0.27 0.14 -0.55 8.46 8.10 3aaqA1 SER 225 HA 0.03 0.36 1.01 -0.75 4.49 5.14 3aaqA1 SER 225 HB2 -0.11 0.10 -0.31 -0.04 3.95 3.59 3aaqA1 SER 225 HB3 -0.13 -0.08 0.02 -0.04 3.93 3.70 3aaqA1 PHE 226 H 0.24 0.67 0.26 -0.55 8.34 8.96 3aaqA1 PHE 226 HA 0.13 0.24 0.96 -0.75 4.62 5.20 3aaqA1 PHE 226 HB2 -0.02 -0.10 0.17 -0.04 3.15 3.16 3aaqA1 PHE 226 HB3 -0.12 0.07 0.01 -0.04 3.06 2.98 3aaqA1 PHE 226 HD2 0.14 0.01 -0.08 -0.04 7.28 7.31 3aaqA1 PHE 226 HE2 -0.01 0.12 -0.12 -0.04 7.38 7.34 3aaqA1 PHE 226 HZ -0.42 0.08 -0.09 -0.04 7.32 6.86 3aaqA1 LEU 227 H 0.11 0.29 0.07 -0.55 8.37 8.30 3aaqA1 LEU 227 HA 0.06 -0.10 0.55 -0.75 4.35 4.11 3aaqA1 LEU 227 HB2 0.03 -0.06 0.06 -0.04 1.64 1.63 3aaqA1 LEU 227 HB3 0.08 0.11 0.14 -0.04 1.64 1.93 3aaqA1 LEU 227 HG 0.05 0.09 -0.18 -0.04 1.64 1.57 3aaqA1 LEU 227 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 3aaqA1 LEU 227 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 3aaqA1 GLY 228 H 0.05 0.46 0.37 -0.55 8.43 8.77 3aaqA1 GLY 228 HA2 0.05 -0.02 0.39 -0.51 4.01 3.92 3aaqA1 GLY 228 HA3 0.13 0.27 0.84 -0.51 4.01 4.74 3aaqA1 LEU 229 H -0.01 0.25 -0.20 -0.55 8.37 7.87 3aaqA1 LEU 229 HA -0.04 0.21 0.63 -0.75 4.35 4.40 3aaqA1 LEU 229 HB2 -0.05 0.04 0.04 -0.04 1.64 1.63 3aaqA1 LEU 229 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 3aaqA1 LEU 229 HG -1.00 0.03 -0.20 -0.04 1.64 0.44 3aaqA1 LEU 229 HD13 -0.44 -0.00 -0.04 -0.04 0.93 0.41 3aaqA1 LEU 229 HD23 -0.13 0.03 -0.16 -0.04 0.89 0.59 3aaqA1 GLY 230 H 0.03 0.29 -0.40 -0.55 8.43 7.80 3aaqA1 GLY 230 HA2 0.09 0.12 0.02 -0.51 4.01 3.73 3aaqA1 GLY 230 HA3 0.02 -0.31 -0.78 -0.51 4.01 2.43 3aaqA1 GLN 231 H -0.01 0.44 0.17 -0.55 8.47 8.53 3aaqA1 GLN 231 HA -0.67 0.13 0.06 -0.75 4.36 3.13 3aaqA1 GLN 231 HB2 -0.39 0.03 0.01 -0.04 2.15 1.76 3aaqA1 GLN 231 HB3 -0.12 0.00 0.04 -0.04 2.02 1.90 3aaqA1 GLN 231 HG2 0.02 -0.03 -0.02 -0.04 2.40 2.33 3aaqA1 GLN 231 HG3 -0.04 0.01 -0.06 -0.04 2.39 2.26 3aaqA1 GLN 231 HE21 0.07 0.04 -0.06 -0.04 6.97 6.98 3aaqA1 GLN 231 HE22 0.14 -0.04 -0.04 -0.04 7.69 7.71 3aaqA1 THR 232 H -0.08 0.10 0.06 -0.55 8.28 7.82 3aaqA1 THR 232 HA -0.13 0.09 0.47 -0.75 4.39 4.06 3aaqA1 THR 232 HB -0.06 -0.00 0.07 -0.04 4.32 4.29 3aaqA1 THR 232 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.07 3aaqA1 GLU 233 H -0.14 0.25 -0.08 -0.55 8.60 8.10 3aaqA1 GLU 233 HA -0.33 0.03 0.35 -0.75 4.29 3.60 3aaqA1 GLU 233 HB2 -0.05 0.04 0.05 -0.04 2.09 2.10 3aaqA1 GLU 233 HB3 -0.02 0.08 0.06 -0.04 1.99 2.06 3aaqA1 GLU 233 HG2 -0.05 -0.10 0.10 -0.04 2.34 2.25 3aaqA1 GLU 233 HG3 -0.00 -0.06 0.10 -0.04 2.34 2.34 3aaqA1 MET 234 H -0.13 0.62 -0.20 -0.55 8.47 8.21 3aaqA1 MET 234 HA 0.01 0.08 0.43 -0.75 4.52 4.29 3aaqA1 MET 234 HB2 0.09 -0.08 0.03 -0.04 2.15 2.16 3aaqA1 MET 234 HB3 -0.05 0.07 -0.03 -0.04 2.03 1.99 3aaqA1 MET 234 HG2 -0.75 -0.03 -0.19 -0.04 2.63 1.62 3aaqA1 MET 234 HG3 -0.41 0.13 -0.03 -0.04 2.56 2.21 3aaqA1 MET 234 HE3 0.17 -0.01 -0.07 -0.04 2.10 2.15 3aaqA1 SER 235 H -0.17 0.43 -0.42 -0.55 8.46 7.76 3aaqA1 SER 235 HA 0.10 -0.02 0.23 -0.75 4.49 4.04 3aaqA1 SER 235 HB2 0.07 -0.09 0.05 -0.04 3.95 3.94 3aaqA1 SER 235 HB3 -0.10 0.10 0.12 -0.04 3.93 4.01 3aaqA1 HIS 236 H -0.08 0.41 -0.33 -0.55 8.41 7.87 3aaqA1 HIS 236 HA 0.02 -0.02 0.41 -0.75 4.63 4.29 3aaqA1 HIS 236 HB2 -0.01 0.24 0.10 -0.04 3.26 3.56 3aaqA1 HIS 236 HB3 -0.01 -0.05 0.12 -0.04 3.20 3.21 3aaqA1 HIS 236 HD2 0.03 -0.07 -0.07 -0.04 6.97 6.81 3aaqA1 HIS 236 HE1 0.02 -0.07 -0.06 -0.04 7.75 7.60 3aaqA1 GLN 237 H -0.02 0.54 -0.44 -0.55 8.47 8.01 3aaqA1 GLN 237 HA -0.18 0.13 0.75 -0.75 4.36 4.32 3aaqA1 GLN 237 HB2 -0.77 0.14 0.09 -0.04 2.15 1.57 3aaqA1 GLN 237 HB3 -0.71 -0.06 0.11 -0.04 2.02 1.31 3aaqA1 GLN 237 HG2 -0.09 0.09 0.01 -0.04 2.40 2.38 3aaqA1 GLN 237 HG3 -0.15 -0.04 0.03 -0.04 2.39 2.19 3aaqA1 GLN 237 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.83 3aaqA1 GLN 237 HE22 0.00 0.04 -0.09 -0.04 7.69 7.60 3aaqA1 PHE 238 H 0.11 0.56 -0.15 -0.55 8.34 8.31 3aaqA1 PHE 238 HA 0.06 0.17 0.79 -0.75 4.62 4.89 3aaqA1 PHE 238 HB2 0.03 0.09 0.03 -0.04 3.15 3.25 3aaqA1 PHE 238 HB3 0.04 -0.08 0.11 -0.04 3.06 3.09 3aaqA1 PHE 238 HD2 -0.01 0.05 -0.08 -0.04 7.28 7.20 3aaqA1 PHE 238 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.24 3aaqA1 PHE 238 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 3aaqA1 LEU 239 H 0.13 0.22 -0.05 -0.55 8.37 8.12 3aaqA1 LEU 239 HA 0.24 0.10 0.34 -0.75 4.35 4.28 3aaqA1 LEU 239 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 3aaqA1 LEU 239 HB3 -0.03 -0.00 0.08 -0.04 1.64 1.64 3aaqA1 LEU 239 HG 0.16 0.11 0.05 -0.04 1.64 1.92 3aaqA1 LEU 239 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 3aaqA1 LEU 239 HD23 0.27 -0.02 -0.07 -0.04 0.89 1.03 3aaqA1 ASN 240 H 0.09 0.10 -0.46 -0.55 8.53 7.71 3aaqA1 ASN 240 HA -0.00 0.16 0.77 -0.75 4.76 4.94 3aaqA1 ASN 240 HB2 0.01 0.05 -0.03 -0.04 2.88 2.87 3aaqA1 ASN 240 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 3aaqA1 ASN 240 HD21 -0.03 0.01 -0.10 -0.04 7.03 6.87 3aaqA1 ASN 240 HD22 -0.02 0.06 -0.06 -0.04 7.74 7.68 3aaqA1 SER 241 H 0.24 0.47 -0.31 -0.55 8.46 8.32 3aaqA1 SER 241 HA 0.12 0.18 0.76 -0.75 4.49 4.80 3aaqA1 SER 241 HB2 0.24 0.15 0.20 -0.04 3.95 4.50 3aaqA1 SER 241 HB3 0.12 -0.12 -0.00 -0.04 3.93 3.89 3aaqA1 PRO 242 HA 0.15 0.07 0.14 -0.51 4.44 4.29 3aaqA1 PRO 242 HB2 0.04 0.06 -0.03 -0.04 2.28 2.31 3aaqA1 PRO 242 HB3 0.05 0.32 0.05 -0.04 2.02 2.41 3aaqA1 PRO 242 HG2 0.04 0.03 0.06 -0.04 2.03 2.11 3aaqA1 PRO 242 HG3 0.04 0.06 -0.00 -0.04 2.03 2.09 3aaqA1 PRO 242 HD2 0.06 0.02 0.17 -0.04 3.68 3.89 3aaqA1 PRO 242 HD3 0.06 0.42 0.28 -0.04 3.65 4.38 3aaqA1 SER 243 H 0.05 0.12 -0.30 -0.55 8.46 7.78 3aaqA1 SER 243 HA -0.03 0.32 0.39 -0.75 4.49 4.42 3aaqA1 SER 243 HB2 -0.01 0.01 -0.09 -0.04 3.95 3.82 3aaqA1 SER 243 HB3 -0.05 -0.06 -0.05 -0.04 3.93 3.73 3aaqA1 CYS 244 H 0.04 0.56 -0.47 -0.55 8.50 8.08 3aaqA1 CYS 244 HA -0.26 0.05 0.46 -0.75 4.58 4.08 3aaqA1 CYS 244 HB2 -0.13 0.27 0.06 -0.04 2.97 3.13 3aaqA1 CYS 244 HB3 -0.57 -0.10 0.11 -0.04 2.97 2.36 3aaqA1 PHE 245 H 0.04 0.41 -0.24 -0.55 8.34 7.99 3aaqA1 PHE 245 HA -0.16 0.08 0.88 -0.75 4.62 4.67 3aaqA1 PHE 245 HB2 -0.01 -0.02 -0.01 -0.04 3.15 3.08 3aaqA1 PHE 245 HB3 -0.23 0.02 0.07 -0.04 3.06 2.87 3aaqA1 PHE 245 HD2 -0.31 0.11 -0.08 -0.04 7.28 6.96 3aaqA1 PHE 245 HE2 -0.10 0.09 -0.05 -0.04 7.38 7.27 3aaqA1 PHE 245 HZ -0.00 -0.05 -0.09 -0.04 7.32 7.13 3aaqA1 ALA 246 H 0.02 0.10 0.11 -0.55 8.40 8.08 3aaqA1 ALA 246 HA 0.10 0.26 0.56 -0.75 4.34 4.51 3aaqA1 ALA 246 HB3 0.35 0.02 0.08 -0.04 1.41 1.82 3aaqA1 ASN 247 H 0.12 0.33 0.17 -0.55 8.53 8.60 3aaqA1 ASN 247 HA 0.10 0.18 0.25 -0.75 4.76 4.53 3aaqA1 ASN 247 HB2 0.12 -0.02 -0.14 -0.04 2.88 2.80 3aaqA1 ASN 247 HB3 0.09 -0.02 -0.03 -0.04 2.79 2.79 3aaqA1 ASN 247 HD21 0.08 0.04 -0.02 -0.04 7.03 7.09 3aaqA1 ASN 247 HD22 0.09 -0.03 -0.25 -0.04 7.74 7.52 3aaqA1 ASP 248 H 0.10 0.59 0.23 -0.55 8.40 8.77 3aaqA1 ASP 248 HA 0.07 0.05 0.35 -0.75 4.63 4.34 3aaqA1 ASP 248 HB2 0.19 0.01 0.15 -0.04 2.71 3.02 3aaqA1 ASP 248 HB3 0.12 0.00 0.18 -0.04 2.70 2.95 3aaqA1 TYR 249 H 0.20 0.61 -0.37 -0.55 8.29 8.18 3aaqA1 TYR 249 HA -0.36 0.07 0.54 -0.75 4.56 4.06 3aaqA1 TYR 249 HB2 -0.43 -0.04 0.07 -0.04 3.06 2.61 3aaqA1 TYR 249 HB3 -0.15 -0.05 0.06 -0.04 2.98 2.80 3aaqA1 TYR 249 HD2 -1.69 -0.07 -0.17 -0.04 7.15 5.18 3aaqA1 TYR 249 HE2 -0.63 -0.02 -0.06 -0.04 6.85 6.10 3aaqA1 PRO 250 HA -0.24 0.16 0.59 -0.51 4.44 4.44 3aaqA1 PRO 250 HB2 -0.28 0.05 0.04 -0.04 2.28 2.04 3aaqA1 PRO 250 HB3 -0.20 0.02 0.08 -0.04 2.02 1.89 3aaqA1 PRO 250 HG2 -0.57 0.00 0.13 -0.04 2.03 1.55 3aaqA1 PRO 250 HG3 -0.24 0.01 0.10 -0.04 2.03 1.86 3aaqA1 PRO 250 HD2 -2.02 0.02 0.17 -0.04 3.68 1.81 3aaqA1 PRO 250 HD3 -0.40 0.12 0.26 -0.04 3.65 3.59 3aaqA1 LEU 251 H -0.17 0.52 0.27 -0.55 8.37 8.45 3aaqA1 LEU 251 HA -0.22 0.16 0.55 -0.75 4.35 4.09 3aaqA1 LEU 251 HB2 -0.08 -0.17 -0.07 -0.04 1.64 1.28 3aaqA1 LEU 251 HB3 -0.11 0.06 0.08 -0.04 1.64 1.63 3aaqA1 LEU 251 HG -0.05 0.08 -0.31 -0.04 1.64 1.31 3aaqA1 LEU 251 HD13 0.02 -0.05 -0.44 -0.04 0.93 0.42 3aaqA1 LEU 251 HD23 -0.11 0.02 -0.24 -0.04 0.89 0.53 3aaqA1 PRO 252 HA -0.11 0.13 0.41 -0.51 4.44 4.35 3aaqA1 PRO 252 HB2 -0.07 0.02 -0.07 -0.04 2.28 2.12 3aaqA1 PRO 252 HB3 -0.08 0.03 0.09 -0.04 2.02 2.02 3aaqA1 PRO 252 HG2 -0.07 -0.04 -0.08 -0.04 2.03 1.80 3aaqA1 PRO 252 HG3 -0.08 0.03 0.04 -0.04 2.03 1.97 3aaqA1 PRO 252 HD2 -0.15 0.36 0.15 -0.04 3.68 3.99 3aaqA1 PRO 252 HD3 -0.16 0.16 0.17 -0.04 3.65 3.77 3aaqA1 ASP 253 H -0.06 0.07 -0.35 -0.55 8.40 7.51 3aaqA1 ASP 253 HA -0.04 0.14 0.45 -0.75 4.63 4.43 3aaqA1 ASP 253 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 3aaqA1 ASP 253 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.65 3aaqA1 GLY 254 H -0.08 0.59 -0.50 -0.55 8.43 7.90 3aaqA1 GLY 254 HA2 -0.06 0.04 0.26 -0.51 4.01 3.74 3aaqA1 GLY 254 HA3 -0.04 0.09 0.53 -0.51 4.01 4.07 3aaqA1 GLU 255 H -0.05 -0.07 -0.42 -0.55 8.60 7.52 3aaqA1 GLU 255 HA -0.02 0.14 0.63 -0.75 4.29 4.29 3aaqA1 GLU 255 HB2 -0.02 -0.05 -0.05 -0.04 2.09 1.93 3aaqA1 GLU 255 HB3 -0.00 0.00 0.09 -0.04 1.99 2.04 3aaqA1 GLU 255 HG2 -0.02 0.04 -0.15 -0.04 2.34 2.18 3aaqA1 GLU 255 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 3aaqA1 SER 256 H -0.00 0.15 0.15 -0.55 8.46 8.21 3aaqA1 SER 256 HA -0.04 0.30 0.87 -0.75 4.49 4.86 3aaqA1 SER 256 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 3aaqA1 SER 256 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 3aaqA1 GLY 257 H 0.05 0.62 0.18 -0.55 8.43 8.74 3aaqA1 GLY 257 HA2 0.13 -0.03 0.41 -0.51 4.01 4.00 3aaqA1 GLY 257 HA3 0.16 0.17 0.23 -0.51 4.01 4.06 3aaqA1 GLN 258 H 0.06 0.72 0.00 -0.55 8.47 8.71 3aaqA1 GLN 258 HA 0.02 -0.01 0.50 -0.75 4.36 4.12 3aaqA1 GLN 258 HB2 0.03 0.10 -0.10 -0.04 2.15 2.14 3aaqA1 GLN 258 HB3 0.02 -0.10 0.04 -0.04 2.02 1.93 3aaqA1 GLN 258 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.34 3aaqA1 GLN 258 HG3 0.01 0.01 0.07 -0.04 2.39 2.44 3aaqA1 GLN 258 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 3aaqA1 GLN 258 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 3aaqA1 GLY 259 H -0.04 0.16 0.14 -0.55 8.43 8.15 3aaqA1 GLY 259 HA2 -0.09 -0.02 0.20 -0.51 4.01 3.59 3aaqA1 GLY 259 HA3 -0.13 0.03 0.33 -0.51 4.01 3.73 3aaqA1 ASN 260 H -0.12 0.73 0.24 -0.55 8.53 8.84 3aaqA1 ASN 260 HA -0.14 0.06 0.38 -0.75 4.76 4.31 3aaqA1 ASN 260 HB2 -0.08 0.25 0.02 -0.04 2.88 3.03 3aaqA1 ASN 260 HB3 -0.04 -0.11 0.20 -0.04 2.79 2.80 3aaqA1 ASN 260 HD21 0.16 -0.01 0.03 -0.04 7.03 7.17 3aaqA1 ASN 260 HD22 0.47 0.13 0.13 -0.04 7.74 8.42 3aaqA1 ALA 261 H 0.00 0.18 0.11 -0.55 8.40 8.15 3aaqA1 ALA 261 HA -0.09 0.07 0.32 -0.75 4.34 3.88 3aaqA1 ALA 261 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 3aaqA1 PRO 262 HA -0.15 0.06 0.49 -0.51 4.44 4.34 3aaqA1 PRO 262 HB2 -0.04 0.04 -0.02 -0.04 2.28 2.22 3aaqA1 PRO 262 HB3 -0.07 0.07 0.05 -0.04 2.02 2.02 3aaqA1 PRO 262 HG2 -0.03 0.09 0.03 -0.04 2.03 2.08 3aaqA1 PRO 262 HG3 -0.09 0.06 0.04 -0.04 2.03 1.99 3aaqA1 PRO 262 HD2 0.01 0.07 -0.04 -0.04 3.68 3.68 3aaqA1 PRO 262 HD3 -0.04 0.10 0.12 -0.04 3.65 3.79 3aaqA1 SER 263 H -0.04 0.19 -0.22 -0.55 8.46 7.84 3aaqA1 SER 263 HA -0.04 0.07 0.59 -0.75 4.49 4.36 3aaqA1 SER 263 HB2 -0.03 0.11 0.10 -0.04 3.95 4.09 3aaqA1 SER 263 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 3aaqA1 CYS 264 H -0.09 0.64 -0.00 -0.55 8.50 8.50 3aaqA1 CYS 264 HA -0.12 -0.00 0.35 -0.75 4.58 4.05 3aaqA1 CYS 264 HB2 -0.14 0.15 -0.42 -0.04 2.97 2.52 3aaqA1 CYS 264 HB3 -0.15 0.03 0.04 -0.04 2.97 2.84 3aaqA1 LYS 265 H -0.13 0.91 0.01 -0.55 8.42 8.67 3aaqA1 LYS 265 HA -0.13 0.03 0.35 -0.75 4.32 3.81 3aaqA1 LYS 265 HB2 -0.14 -0.03 0.15 -0.04 1.87 1.81 3aaqA1 LYS 265 HB3 -0.15 0.10 0.16 -0.04 1.79 1.86 3aaqA1 LYS 265 HG2 -0.03 -0.01 -0.41 -0.04 1.46 0.97 3aaqA1 LYS 265 HG3 0.07 -0.07 -0.03 -0.04 1.46 1.38 3aaqA1 LYS 265 HD2 0.23 -0.03 -0.11 -0.04 1.69 1.74 3aaqA1 LYS 265 HD3 -0.40 -0.03 -0.04 -0.04 1.68 1.16 3aaqA1 LYS 265 HE2 -0.10 -0.03 -0.00 -0.04 2.99 2.82 3aaqA1 LYS 265 HE3 -0.05 0.10 -0.06 -0.04 2.99 2.94 3aaqA1 GLU 266 H -0.07 0.42 -0.30 -0.55 8.60 8.10 3aaqA1 GLU 266 HA -0.03 -0.01 0.39 -0.75 4.29 3.88 3aaqA1 GLU 266 HB2 -0.03 0.13 0.15 -0.04 2.09 2.30 3aaqA1 GLU 266 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 3aaqA1 GLU 266 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 3aaqA1 GLU 266 HG3 -0.04 0.16 0.14 -0.04 2.34 2.56 3aaqA1 GLU 267 H -0.07 0.49 -0.14 -0.55 8.60 8.33 3aaqA1 GLU 267 HA 0.06 0.02 0.46 -0.75 4.29 4.08 3aaqA1 GLU 267 HB2 -0.14 0.13 0.18 -0.04 2.09 2.22 3aaqA1 GLU 267 HB3 0.20 -0.03 0.01 -0.04 1.99 2.14 3aaqA1 GLU 267 HG2 0.07 -0.02 0.04 -0.04 2.34 2.39 3aaqA1 GLU 267 HG3 0.01 0.17 0.08 -0.04 2.34 2.55 3aaqA1 VAL 268 H -0.27 0.52 -0.18 -0.55 8.24 7.76 3aaqA1 VAL 268 HA -0.28 0.02 0.37 -0.75 4.13 3.49 3aaqA1 VAL 268 HB -0.21 0.12 0.08 -0.04 2.12 2.07 3aaqA1 VAL 268 HG13 -0.03 -0.04 -0.08 -0.04 0.97 0.79 3aaqA1 VAL 268 HG23 -0.76 0.05 -0.05 -0.04 0.95 0.14 3aaqA1 THR 269 H -0.07 0.70 -0.07 -0.55 8.28 8.29 3aaqA1 THR 269 HA -0.06 -0.05 0.38 -0.75 4.39 3.91 3aaqA1 THR 269 HB -0.02 0.16 0.14 -0.04 4.32 4.56 3aaqA1 THR 269 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 3aaqA1 SER 270 H 0.04 0.49 -0.37 -0.55 8.46 8.08 3aaqA1 SER 270 HA 0.03 -0.05 0.46 -0.75 4.49 4.19 3aaqA1 SER 270 HB2 0.12 0.29 0.19 -0.04 3.95 4.51 3aaqA1 SER 270 HB3 0.07 -0.05 0.02 -0.04 3.93 3.92 3aaqA1 LEU 271 H 0.19 0.39 -0.09 -0.55 8.37 8.31 3aaqA1 LEU 271 HA 0.12 0.03 0.55 -0.75 4.35 4.30 3aaqA1 LEU 271 HB2 0.27 0.02 0.12 -0.04 1.64 2.01 3aaqA1 LEU 271 HB3 0.26 0.14 0.17 -0.04 1.64 2.17 3aaqA1 LEU 271 HG 0.19 -0.05 -0.18 -0.04 1.64 1.56 3aaqA1 LEU 271 HD13 0.13 -0.01 0.03 -0.04 0.93 1.04 3aaqA1 LEU 271 HD23 0.17 0.01 -0.00 -0.04 0.89 1.03 3aaqA1 MET 272 H 0.03 0.51 -0.09 -0.55 8.47 8.37 3aaqA1 MET 272 HA -0.04 0.03 0.41 -0.75 4.52 4.16 3aaqA1 MET 272 HB2 -0.10 0.08 0.05 -0.04 2.15 2.14 3aaqA1 MET 272 HB3 -0.18 -0.03 -0.08 -0.04 2.03 1.69 3aaqA1 MET 272 HG2 -0.31 -0.04 -0.03 -0.04 2.63 2.21 3aaqA1 MET 272 HG3 -0.11 -0.01 -0.08 -0.04 2.56 2.32 3aaqA1 MET 272 HE3 -0.13 0.01 -0.06 -0.04 2.10 1.89 3aaqA1 ASN 273 H -0.00 0.68 -0.05 -0.55 8.53 8.61 3aaqA1 ASN 273 HA -0.01 -0.09 0.68 -0.75 4.76 4.59 3aaqA1 ASN 273 HB2 -0.01 0.17 0.11 -0.04 2.88 3.10 3aaqA1 ASN 273 HB3 -0.01 0.02 0.01 -0.04 2.79 2.77 3aaqA1 ASN 273 HD21 -0.07 0.56 -0.08 -0.04 7.03 7.40 3aaqA1 ASN 273 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.61 3aaqA1 SER 274 H 0.03 0.31 0.16 -0.55 8.46 8.41 3aaqA1 SER 274 HA 0.02 0.09 0.64 -0.75 4.49 4.49 3aaqA1 SER 274 HB2 0.03 0.27 0.20 -0.04 3.95 4.41 3aaqA1 SER 274 HB3 0.02 -0.04 0.05 -0.04 3.93 3.93 3aaqA1 VAL 275 H 0.05 0.24 -0.13 -0.55 8.24 7.85 3aaqA1 VAL 275 HA -0.02 0.17 0.83 -0.75 4.13 4.36 3aaqA1 VAL 275 HB 0.10 0.19 0.24 -0.04 2.12 2.61 3aaqA1 VAL 275 HG13 -0.16 -0.02 -0.07 -0.04 0.97 0.69 3aaqA1 VAL 275 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 3aaqA1 HIS 276 H 0.17 0.44 0.00 -0.55 8.41 8.48 3aaqA1 HIS 276 HA 0.10 0.13 0.52 -0.75 4.63 4.63 3aaqA1 HIS 276 HB2 -0.06 0.09 0.16 -0.04 3.26 3.42 3aaqA1 HIS 276 HB3 0.14 -0.08 0.11 -0.04 3.20 3.32 3aaqA1 HIS 276 HD2 0.04 0.17 -0.04 -0.04 6.97 7.09 3aaqA1 HIS 276 HE1 0.11 0.24 -0.00 -0.04 7.75 8.06 3aaqA1 LYS 277 H 0.06 0.09 -0.56 -0.55 8.42 7.46 3aaqA1 LYS 277 HA 0.04 0.17 0.41 -0.75 4.32 4.18 3aaqA1 LYS 277 HB2 0.11 0.11 -0.08 -0.04 1.87 1.97 3aaqA1 LYS 277 HB3 0.07 -0.13 0.17 -0.04 1.79 1.86 3aaqA1 LYS 277 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 3aaqA1 LYS 277 HG3 0.04 0.09 -0.34 -0.04 1.46 1.21 3aaqA1 LYS 277 HD2 0.07 -0.03 -0.11 -0.04 1.69 1.57 3aaqA1 LYS 277 HD3 0.04 -0.06 -0.04 -0.04 1.68 1.59 3aaqA1 LYS 277 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3aaqA1 LYS 277 HE3 0.02 0.26 -0.07 -0.04 2.99 3.16 3aaqA1 VAL 278 H -0.05 0.60 -0.15 -0.55 8.24 8.08 3aaqA1 VAL 278 HA -0.09 0.06 0.30 -0.75 4.13 3.65 3aaqA1 VAL 278 HB -0.26 -0.06 -0.03 -0.04 2.12 1.73 3aaqA1 VAL 278 HG13 -0.32 0.02 -0.25 -0.04 0.97 0.38 3aaqA1 VAL 278 HG23 -0.87 0.05 -0.00 -0.04 0.95 0.08 3aaqA1 ASN 279 H -0.05 0.04 -0.14 -0.55 8.53 7.84 3aaqA1 ASN 279 HA -0.00 0.36 0.47 -0.75 4.76 4.83 3aaqA1 ASN 279 HB2 -0.01 0.00 0.05 -0.04 2.88 2.88 3aaqA1 ASN 279 HB3 -0.04 0.29 0.24 -0.04 2.79 3.23 3aaqA1 ASN 279 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 3aaqA1 ASN 279 HD22 -0.01 0.07 0.02 -0.04 7.74 7.77 3aaqA1 GLN 280 H 0.03 0.06 -0.20 -0.55 8.47 7.82 3aaqA1 GLN 280 HA 0.03 0.03 0.37 -0.75 4.36 4.03 3aaqA1 GLN 280 HB2 0.06 0.12 0.13 -0.04 2.15 2.41 3aaqA1 GLN 280 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 3aaqA1 GLN 280 HG2 0.02 -0.01 0.03 -0.04 2.40 2.41 3aaqA1 GLN 280 HG3 0.02 -0.06 0.06 -0.04 2.39 2.37 3aaqA1 GLN 280 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 3aaqA1 GLN 280 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 3aaqA1 GLN 281 H 0.10 0.43 -0.18 -0.55 8.47 8.27 3aaqA1 GLN 281 HA 0.11 0.06 0.54 -0.75 4.36 4.32 3aaqA1 GLN 281 HB2 0.22 0.06 0.10 -0.04 2.15 2.48 3aaqA1 GLN 281 HB3 0.26 -0.08 0.02 -0.04 2.02 2.17 3aaqA1 GLN 281 HG2 0.17 -0.06 -0.01 -0.04 2.40 2.46 3aaqA1 GLN 281 HG3 0.16 0.12 0.05 -0.04 2.39 2.68 3aaqA1 GLN 281 HE21 0.36 -0.08 0.01 -0.04 6.97 7.21 3aaqA1 GLN 281 HE22 0.26 0.20 -0.04 -0.04 7.69 8.07 3aaqA1 ILE 282 H 0.11 0.62 0.03 -0.55 8.25 8.46 3aaqA1 ILE 282 HA 0.10 0.13 0.74 -0.75 4.18 4.40 3aaqA1 ILE 282 HB 0.19 0.13 -0.02 -0.04 1.89 2.15 3aaqA1 ILE 282 HG12 0.27 0.05 -0.06 -0.04 1.49 1.71 3aaqA1 ILE 282 HG13 0.38 -0.10 -0.11 -0.04 1.21 1.33 3aaqA1 ILE 282 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.88 3aaqA1 ILE 282 HD13 0.34 0.00 -0.18 -0.04 0.88 1.00 3aaqA1 GLN 283 H 0.05 0.51 0.13 -0.55 8.47 8.61 3aaqA1 GLN 283 HA 0.01 0.10 0.26 -0.75 4.36 3.98 3aaqA1 GLN 283 HB2 0.01 0.14 0.11 -0.04 2.15 2.36 3aaqA1 GLN 283 HB3 -0.00 -0.10 -0.03 -0.04 2.02 1.85 3aaqA1 GLN 283 HG2 0.00 0.13 -0.31 -0.04 2.40 2.18 3aaqA1 GLN 283 HG3 0.02 0.12 0.02 -0.04 2.39 2.51 3aaqA1 GLN 283 HE21 -0.04 -0.07 -0.06 -0.04 6.97 6.77 3aaqA1 GLN 283 HE22 -0.04 0.34 -0.31 -0.04 7.69 7.63 3aaqA1 PRO 284 HA -0.01 0.04 0.50 -0.51 4.44 4.46 3aaqA1 PRO 284 HB2 -0.00 0.06 -0.08 -0.04 2.28 2.22 3aaqA1 PRO 284 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 3aaqA1 PRO 284 HG2 0.02 0.16 0.07 -0.04 2.03 2.23 3aaqA1 PRO 284 HG3 0.01 -0.05 0.03 -0.04 2.03 1.98 3aaqA1 PRO 284 HD2 0.02 0.16 -0.41 -0.04 3.68 3.41 3aaqA1 PRO 284 HD3 0.02 0.21 0.05 -0.04 3.65 3.88 3aaqA1 LEU 285 H -0.02 0.32 -0.38 -0.55 8.37 7.74 3aaqA1 LEU 285 HA -0.03 0.04 0.52 -0.75 4.35 4.13 3aaqA1 LEU 285 HB2 -0.04 0.19 0.12 -0.04 1.64 1.87 3aaqA1 LEU 285 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 3aaqA1 LEU 285 HG -0.08 0.03 0.01 -0.04 1.64 1.55 3aaqA1 LEU 285 HD13 -0.66 0.00 0.04 -0.04 0.93 0.27 3aaqA1 LEU 285 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 3aaqA1 LEU 286 H -0.06 0.46 -0.05 -0.55 8.37 8.17 3aaqA1 LEU 286 HA -0.29 0.20 0.53 -0.75 4.35 4.03 3aaqA1 LEU 286 HB2 -0.06 0.11 0.06 -0.04 1.64 1.70 3aaqA1 LEU 286 HB3 -0.06 -0.06 -0.09 -0.04 1.64 1.39 3aaqA1 LEU 286 HG -0.36 0.00 -0.06 -0.04 1.64 1.18 3aaqA1 LEU 286 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 3aaqA1 LEU 286 HD23 -0.67 -0.00 -0.04 -0.04 0.89 0.13 3aaqA1 ALA 287 H -0.04 0.57 -0.12 -0.55 8.40 8.27 3aaqA1 ALA 287 HA -0.02 0.00 0.45 -0.75 4.34 4.01 3aaqA1 ALA 287 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 3aaqA1 LEU 288 H -0.03 0.27 -0.40 -0.55 8.37 7.67 3aaqA1 LEU 288 HA -0.02 0.04 0.52 -0.75 4.35 4.14 3aaqA1 LEU 288 HB2 -0.01 0.10 0.08 -0.04 1.64 1.77 3aaqA1 LEU 288 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.57 3aaqA1 LEU 288 HG -0.01 0.09 0.05 -0.04 1.64 1.72 3aaqA1 LEU 288 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 3aaqA1 LEU 288 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 3aaqA1 ASN 289 H -0.06 0.22 -0.39 -0.55 8.53 7.76 3aaqA1 ASN 289 HA -0.02 0.13 0.90 -0.75 4.76 5.02 3aaqA1 ASN 289 HB2 0.03 0.04 0.19 -0.04 2.88 3.10 3aaqA1 ASN 289 HB3 0.06 0.08 0.16 -0.04 2.79 3.04 3aaqA1 ASN 289 HD21 0.02 -0.12 -0.07 -0.04 7.03 6.82 3aaqA1 ASN 289 HD22 0.02 0.51 0.10 -0.04 7.74 8.34 3aaqA1 PRO 290 HA -0.09 0.04 0.34 -0.51 4.44 4.21 3aaqA1 PRO 290 HB2 -0.05 -0.05 -0.04 -0.04 2.28 2.10 3aaqA1 PRO 290 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.96 3aaqA1 PRO 290 HG2 -0.03 -0.07 0.02 -0.04 2.03 1.91 3aaqA1 PRO 290 HG3 -0.03 0.13 0.01 -0.04 2.03 2.09 3aaqA1 PRO 290 HD2 -0.03 0.03 0.04 -0.04 3.68 3.68 3aaqA1 PRO 290 HD3 -0.03 0.19 -0.63 -0.04 3.65 3.13 3aaqA1 VAL 291 H -0.18 0.07 0.18 -0.55 8.24 7.76 3aaqA1 VAL 291 HA -0.26 0.16 0.78 -0.75 4.13 4.06 3aaqA1 VAL 291 HB -0.72 -0.07 0.09 -0.04 2.12 1.38 3aaqA1 VAL 291 HG13 -1.33 -0.03 -0.26 -0.04 0.97 -0.69 3aaqA1 VAL 291 HG23 -0.74 0.03 -0.06 -0.04 0.95 0.13 3aaqA1 ASN 292 H -0.16 0.53 0.28 -0.55 8.53 8.64 3aaqA1 ASN 292 HA -0.07 0.04 0.65 -0.75 4.76 4.63 3aaqA1 ASN 292 HB2 -0.05 0.15 0.16 -0.04 2.88 3.10 3aaqA1 ASN 292 HB3 -0.03 -0.11 0.05 -0.04 2.79 2.65 3aaqA1 ASN 292 HD21 -0.02 -0.07 0.05 -0.04 7.03 6.94 3aaqA1 ASN 292 HD22 -0.03 0.18 0.09 -0.04 7.74 7.95 3aaqA1 GLU 293 H -0.16 0.48 0.27 -0.55 8.60 8.64 3aaqA1 GLU 293 HA 0.02 0.15 0.83 -0.75 4.29 4.54 3aaqA1 GLU 293 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 3aaqA1 GLU 293 HB3 0.16 0.00 -0.05 -0.04 1.99 2.07 3aaqA1 GLU 293 HG2 0.10 0.08 0.02 -0.04 2.34 2.49 3aaqA1 GLU 293 HG3 0.02 -0.01 -0.30 -0.04 2.34 2.00 3aaqA1 TRP 294 H 0.20 0.24 0.18 -0.55 7.97 8.05 3aaqA1 TRP 294 HA 0.14 0.25 1.06 -0.75 4.62 5.31 3aaqA1 TRP 294 HB2 -0.02 0.06 0.16 -0.04 3.23 3.39 3aaqA1 TRP 294 HB3 0.02 -0.03 -0.07 -0.04 3.23 3.10 3aaqA1 TRP 294 HD1 -0.03 0.04 -0.07 -0.04 7.22 7.11 3aaqA1 TRP 294 HE1 -0.07 0.03 -0.07 -0.04 10.20 10.06 3aaqA1 TRP 294 HE3 0.10 0.07 -0.30 -0.04 7.59 7.42 3aaqA1 TRP 294 HZ2 -0.23 0.07 -0.06 -0.04 7.44 7.17 3aaqA1 TRP 294 HZ3 0.15 0.03 -0.12 -0.04 7.13 7.14 3aaqA1 TRP 294 HH2 -0.06 0.02 -0.10 -0.04 7.19 7.02 3aaqA1 TYR 295 H 0.50 0.84 0.38 -0.55 8.29 9.46 3aaqA1 TYR 295 HA 0.19 0.25 0.79 -0.75 4.56 5.04 3aaqA1 TYR 295 HB2 0.06 0.06 0.06 -0.04 3.06 3.21 3aaqA1 TYR 295 HB3 0.06 -0.08 -0.09 -0.04 2.98 2.83 3aaqA1 TYR 295 HD2 -0.01 -0.02 -0.30 -0.04 7.15 6.77 3aaqA1 TYR 295 HE2 -0.23 0.02 -0.11 -0.04 6.85 6.49 3aaqA1 SER 296 H 0.17 0.52 0.25 -0.55 8.46 8.84 3aaqA1 SER 296 HA 0.14 0.31 1.12 -0.75 4.49 5.31 3aaqA1 SER 296 HB2 0.01 0.03 -0.10 -0.04 3.95 3.85 3aaqA1 SER 296 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 3aaqA1 ILE 297 H 0.10 0.60 0.46 -0.55 8.25 8.86 3aaqA1 ILE 297 HA 0.10 0.24 0.80 -0.75 4.18 4.56 3aaqA1 ILE 297 HB 0.11 -0.07 0.15 -0.04 1.89 2.05 3aaqA1 ILE 297 HG12 0.13 0.12 -0.08 -0.04 1.49 1.62 3aaqA1 ILE 297 HG13 0.11 -0.17 -0.02 -0.04 1.21 1.09 3aaqA1 ILE 297 HG23 0.12 0.03 -0.11 -0.04 0.93 0.93 3aaqA1 ILE 297 HD13 0.16 -0.00 -0.08 -0.04 0.88 0.91 3aaqA1 GLY 298 H 0.07 0.26 0.17 -0.55 8.43 8.39 3aaqA1 GLY 298 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 3aaqA1 GLY 298 HA3 0.07 0.11 0.68 -0.51 4.01 4.35 3aaqA1 GLY 299 H 0.08 0.73 0.37 -0.55 8.43 9.06 3aaqA1 GLY 299 HA2 0.00 0.03 0.16 -0.51 4.01 3.70 3aaqA1 GLY 299 HA3 0.13 0.09 0.32 -0.51 4.01 4.03 3aaqA1 ILE 300 H -0.18 0.14 -0.22 -0.55 8.25 7.45 3aaqA1 ILE 300 HA -0.70 0.05 0.35 -0.75 4.18 3.13 3aaqA1 ILE 300 HB -0.38 -0.02 -0.06 -0.04 1.89 1.39 3aaqA1 ILE 300 HG12 -1.17 -0.00 -0.04 -0.04 1.49 0.23 3aaqA1 ILE 300 HG13 -1.73 -0.04 -0.04 -0.04 1.21 -0.64 3aaqA1 ILE 300 HG23 -0.42 0.04 -0.34 -0.04 0.93 0.16 3aaqA1 ILE 300 HD13 -0.44 0.03 -0.13 -0.04 0.88 0.30 3aaqA1 SER 301 H -0.17 0.19 -0.37 -0.55 8.46 7.57 3aaqA1 SER 301 HA -0.58 0.08 0.15 -0.75 4.49 3.38 3aaqA1 SER 301 HB2 0.15 0.19 -0.09 -0.04 3.95 4.17 3aaqA1 SER 301 HB3 -0.01 -0.10 0.01 -0.04 3.93 3.79 3aaqA1 ASN 302 H -0.11 0.16 -0.33 -0.55 8.53 7.70 3aaqA1 ASN 302 HA -0.06 0.10 0.59 -0.75 4.76 4.63 3aaqA1 ASN 302 HB2 -0.11 0.08 0.09 -0.04 2.88 2.90 3aaqA1 ASN 302 HB3 -0.11 -0.02 -0.03 -0.04 2.79 2.59 3aaqA1 ASN 302 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 3aaqA1 ASN 302 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 3aaqA1 LEU 303 H -0.17 0.52 -0.02 -0.55 8.37 8.16 3aaqA1 LEU 303 HA -0.23 -0.01 0.37 -0.75 4.35 3.74 3aaqA1 LEU 303 HB2 -0.07 -0.06 0.02 -0.04 1.64 1.49 3aaqA1 LEU 303 HB3 -0.20 0.07 0.10 -0.04 1.64 1.57 3aaqA1 LEU 303 HG -0.83 -0.03 -0.07 -0.04 1.64 0.66 3aaqA1 LEU 303 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.65 3aaqA1 LEU 303 HD23 -0.84 0.03 -0.37 -0.04 0.89 -0.33 3aaqA1 ALA 304 H -0.41 0.70 -0.14 -0.55 8.40 8.01 3aaqA1 ALA 304 HA -0.03 -0.01 0.28 -0.75 4.34 3.83 3aaqA1 ALA 304 HB3 -0.77 -0.01 -0.09 -0.04 1.41 0.49 3aaqA1 SER 305 H -0.14 0.15 -0.77 -0.55 8.46 7.15 3aaqA1 SER 305 HA 0.07 0.15 0.67 -0.75 4.49 4.62 3aaqA1 SER 305 HB2 -0.01 0.07 0.17 -0.04 3.95 4.14 3aaqA1 SER 305 HB3 0.05 -0.10 0.11 -0.04 3.93 3.95 3aaqA1 SER 306 H -0.04 0.25 -0.22 -0.55 8.46 7.90 3aaqA1 SER 306 HA 0.08 -0.02 0.53 -0.75 4.49 4.33 3aaqA1 SER 306 HB2 0.06 -0.07 0.13 -0.04 3.95 4.03 3aaqA1 SER 306 HB3 -0.12 0.43 0.17 -0.04 3.93 4.37 3aaqA1 GLN 307 H 0.08 0.04 0.18 -0.55 8.47 8.22 3aaqA1 GLN 307 HA 0.06 0.20 0.50 -0.75 4.36 4.37 3aaqA1 GLN 307 HB2 0.08 -0.09 0.16 -0.04 2.15 2.25 3aaqA1 GLN 307 HB3 0.16 0.05 0.04 -0.04 2.02 2.22 3aaqA1 GLN 307 HG2 0.11 -0.02 0.08 -0.04 2.40 2.53 3aaqA1 GLN 307 HG3 0.17 -0.01 0.06 -0.04 2.39 2.57 3aaqA1 GLN 307 HE21 0.09 -0.00 0.04 -0.04 6.97 7.06 3aaqA1 GLN 307 HE22 0.16 -0.01 0.04 -0.04 7.69 7.84 3aaqA1 LEU 308 H -0.07 -0.04 -0.19 -0.55 8.37 7.52 3aaqA1 LEU 308 HA -0.23 0.15 0.36 -0.75 4.35 3.87 3aaqA1 LEU 308 HB2 -0.10 -0.08 0.00 -0.04 1.64 1.42 3aaqA1 LEU 308 HB3 -0.36 0.01 -0.04 -0.04 1.64 1.21 3aaqA1 LEU 308 HG -0.66 0.06 -0.05 -0.04 1.64 0.95 3aaqA1 LEU 308 HD13 -0.50 -0.03 0.01 -0.04 0.93 0.36 3aaqA1 LEU 308 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.69 3aaqA1 PHE 309 H 0.07 0.22 -0.46 -0.55 8.34 7.61 3aaqA1 PHE 309 HA -0.22 0.12 0.92 -0.75 4.62 4.68 3aaqA1 PHE 309 HB2 -0.11 0.16 -0.02 -0.04 3.15 3.14 3aaqA1 PHE 309 HB3 -0.25 -0.02 -0.11 -0.04 3.06 2.65 3aaqA1 PHE 309 HD2 -0.26 -0.01 -0.11 -0.04 7.28 6.86 3aaqA1 PHE 309 HE2 -0.17 -0.01 -0.05 -0.04 7.38 7.11 3aaqA1 PHE 309 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.17 3aaqA1 HIS 310 H -0.34 0.12 0.07 -0.55 8.41 7.72 3aaqA1 HIS 310 HA -0.09 0.28 1.04 -0.75 4.63 5.10 3aaqA1 HIS 310 HB2 -0.10 0.08 -0.06 -0.04 3.26 3.14 3aaqA1 HIS 310 HB3 -0.19 -0.06 0.12 -0.04 3.20 3.02 3aaqA1 HIS 310 HD2 -0.07 -0.05 -0.07 -0.04 6.97 6.74 3aaqA1 HIS 310 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 3aaqA1 PHE 311 H -0.12 0.39 0.12 -0.55 8.34 8.18 3aaqA1 PHE 311 HA -0.16 0.08 0.79 -0.75 4.62 4.58 3aaqA1 PHE 311 HB2 0.08 0.05 0.01 -0.04 3.15 3.25 3aaqA1 PHE 311 HB3 0.09 0.30 0.08 -0.04 3.06 3.49 3aaqA1 PHE 311 HD2 -0.02 0.08 0.05 -0.04 7.28 7.34 3aaqA1 PHE 311 HE2 -0.08 -0.10 -0.07 -0.04 7.38 7.09 3aaqA1 PHE 311 HZ 0.10 -0.09 -0.13 -0.04 7.32 7.15 3aaqA1 GLU 312 H 0.02 0.18 0.16 -0.55 8.60 8.41 3aaqA1 GLU 312 HA -0.02 0.20 1.05 -0.75 4.29 4.76 3aaqA1 GLU 312 HB2 -0.00 0.02 0.02 -0.04 2.09 2.09 3aaqA1 GLU 312 HB3 -0.00 -0.02 0.09 -0.04 1.99 2.02 3aaqA1 GLU 312 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 3aaqA1 GLU 312 HG3 -0.10 0.07 -0.13 -0.04 2.34 2.13 3aaqA1 ASN 313 H -0.02 0.17 0.17 -0.55 8.53 8.30 3aaqA1 ASN 313 HA -0.04 0.04 0.31 -0.75 4.76 4.32 3aaqA1 ASN 313 HB2 -0.05 0.19 -0.04 -0.04 2.88 2.94 3aaqA1 ASN 313 HB3 -0.02 0.04 0.13 -0.04 2.79 2.89 3aaqA1 ASN 313 HD21 0.01 0.00 -0.11 -0.04 7.03 6.89 3aaqA1 ASN 313 HD22 -0.01 0.10 -0.27 -0.04 7.74 7.52 3aaqA1 SER 314 H -0.13 0.02 -0.29 -0.55 8.46 7.52 3aaqA1 SER 314 HA -0.90 0.00 0.20 -0.75 4.49 3.04 3aaqA1 SER 314 HB2 -0.29 0.12 0.22 -0.04 3.95 3.96 3aaqA1 SER 314 HB3 -0.72 0.19 0.26 -0.04 3.93 3.62 3aaqA1 GLU 315 H -0.17 0.35 -0.22 -0.55 8.60 8.01 3aaqA1 GLU 315 HA -0.24 0.18 0.62 -0.75 4.29 4.09 3aaqA1 GLU 315 HB2 -0.36 -0.06 -0.07 -0.04 2.09 1.55 3aaqA1 GLU 315 HB3 -0.29 0.13 -0.12 -0.04 1.99 1.66 3aaqA1 GLU 315 HG2 -0.11 0.17 -0.06 -0.04 2.34 2.30 3aaqA1 GLU 315 HG3 -0.11 -0.09 -0.24 -0.04 2.34 1.85 3aaqA1 LEU 316 H -0.21 0.61 0.30 -0.55 8.37 8.52 3aaqA1 LEU 316 HA -0.22 0.10 0.68 -0.75 4.35 4.16 3aaqA1 LEU 316 HB2 -0.96 -0.04 0.07 -0.04 1.64 0.68 3aaqA1 LEU 316 HB3 -1.47 0.08 -0.18 -0.04 1.64 0.03 3aaqA1 LEU 316 HG -0.29 0.11 -0.17 -0.04 1.64 1.26 3aaqA1 LEU 316 HD13 -0.27 -0.01 -0.44 -0.04 0.93 0.17 3aaqA1 LEU 316 HD23 -0.66 -0.02 -0.19 -0.04 0.89 -0.02 3aaqA1 THR 317 H -0.02 0.12 0.20 -0.55 8.28 8.03 3aaqA1 THR 317 HA -0.09 0.43 0.73 -0.75 4.39 4.71 3aaqA1 THR 317 HB -0.01 0.16 0.12 -0.04 4.32 4.56 3aaqA1 THR 317 HG23 -0.02 0.04 -0.28 -0.04 1.22 0.93 3aaqA1 ASN 318 H -0.08 0.39 0.09 -0.55 8.53 8.38 3aaqA1 ASN 318 HA 0.00 0.04 0.54 -0.75 4.76 4.58 3aaqA1 ASN 318 HB2 -0.24 0.09 0.11 -0.04 2.88 2.80 3aaqA1 ASN 318 HB3 -0.29 -0.04 0.03 -0.04 2.79 2.44 3aaqA1 ASN 318 HD21 -0.23 -0.00 -0.14 -0.04 7.03 6.62 3aaqA1 ASN 318 HD22 -0.20 0.13 -0.11 -0.04 7.74 7.53 3aaqA1 GLN 319 H 0.07 0.76 0.09 -0.55 8.47 8.84 3aaqA1 GLN 319 HA 0.24 0.05 0.43 -0.75 4.36 4.33 3aaqA1 GLN 319 HB2 0.11 0.00 -0.02 -0.04 2.15 2.19 3aaqA1 GLN 319 HB3 0.08 0.01 0.05 -0.04 2.02 2.12 3aaqA1 GLN 319 HG2 0.08 -0.06 -0.12 -0.04 2.40 2.26 3aaqA1 GLN 319 HG3 0.07 0.02 -0.04 -0.04 2.39 2.39 3aaqA1 GLN 319 HE21 0.06 0.04 -0.10 -0.04 6.97 6.93 3aaqA1 GLN 319 HE22 0.07 -0.06 -0.46 -0.04 7.69 7.21 3aaqA1 SER 320 H 0.12 0.12 -0.21 -0.55 8.46 7.95 3aaqA1 SER 320 HA 0.13 0.08 0.45 -0.75 4.49 4.39 3aaqA1 SER 320 HB2 0.16 0.03 0.10 -0.04 3.95 4.20 3aaqA1 SER 320 HB3 0.32 -0.05 0.15 -0.04 3.93 4.31 3aaqA1 LEU 321 H 0.21 0.51 -0.13 -0.55 8.37 8.42 3aaqA1 LEU 321 HA 0.55 0.04 0.44 -0.75 4.35 4.63 3aaqA1 LEU 321 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 3aaqA1 LEU 321 HB3 0.11 0.09 0.19 -0.04 1.64 1.99 3aaqA1 LEU 321 HG 0.10 -0.01 -0.12 -0.04 1.64 1.57 3aaqA1 LEU 321 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 3aaqA1 LEU 321 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 3aaqA1 LEU 322 H 0.18 0.68 -0.11 -0.55 8.37 8.57 3aaqA1 LEU 322 HA 0.06 -0.02 0.27 -0.75 4.35 3.91 3aaqA1 LEU 322 HB2 -0.00 0.07 0.11 -0.04 1.64 1.78 3aaqA1 LEU 322 HB3 -0.07 0.10 0.11 -0.04 1.64 1.73 3aaqA1 LEU 322 HG -0.15 -0.09 -0.10 -0.04 1.64 1.26 3aaqA1 LEU 322 HD13 -0.20 -0.01 -0.12 -0.04 0.93 0.56 3aaqA1 LEU 322 HD23 -0.77 0.00 -0.08 -0.04 0.89 0.00 3aaqA1 GLN 323 H 0.08 0.55 -0.17 -0.55 8.47 8.38 3aaqA1 GLN 323 HA 0.01 -0.01 0.47 -0.75 4.36 4.08 3aaqA1 GLN 323 HB2 0.03 0.03 0.13 -0.04 2.15 2.29 3aaqA1 GLN 323 HB3 0.06 0.08 0.19 -0.04 2.02 2.31 3aaqA1 GLN 323 HG2 -0.00 0.01 -0.19 -0.04 2.40 2.18 3aaqA1 GLN 323 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.34 3aaqA1 GLN 323 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 3aaqA1 GLN 323 HE22 0.03 0.02 0.00 -0.04 7.69 7.71 3aaqA1 GLN 324 H 0.11 0.63 -0.10 -0.55 8.47 8.57 3aaqA1 GLN 324 HA -0.08 0.04 0.46 -0.75 4.36 4.02 3aaqA1 GLN 324 HB2 0.19 0.07 0.15 -0.04 2.15 2.52 3aaqA1 GLN 324 HB3 -0.39 0.02 0.04 -0.04 2.02 1.65 3aaqA1 GLN 324 HG2 -0.10 -0.03 0.07 -0.04 2.40 2.29 3aaqA1 GLN 324 HG3 0.01 0.13 0.13 -0.04 2.39 2.61 3aaqA1 GLN 324 HE21 -0.99 0.32 0.08 -0.04 6.97 6.33 3aaqA1 GLN 324 HE22 -0.10 -0.09 -0.02 -0.04 7.69 7.44 3aaqA1 GLY 325 H 0.25 0.63 -0.06 -0.55 8.43 8.70 3aaqA1 GLY 325 HA2 0.12 0.03 0.47 -0.51 4.01 4.13 3aaqA1 GLY 325 HA3 0.22 0.07 0.31 -0.51 4.01 4.10 3aaqA1 ASP 326 H 0.05 0.60 -0.20 -0.55 8.40 8.30 3aaqA1 ASP 326 HA 0.08 -0.14 0.37 -0.75 4.63 4.18 3aaqA1 ASP 326 HB2 0.02 0.18 0.21 -0.04 2.71 3.08 3aaqA1 ASP 326 HB3 0.03 0.17 0.17 -0.04 2.70 3.04 3aaqA1 ASN 327 H 0.01 0.51 -0.13 -0.55 8.53 8.36 3aaqA1 ASN 327 HA 0.02 0.06 0.42 -0.75 4.76 4.52 3aaqA1 ASN 327 HB2 -0.04 0.06 0.18 -0.04 2.88 3.04 3aaqA1 ASN 327 HB3 -0.03 -0.01 0.00 -0.04 2.79 2.71 3aaqA1 ASN 327 HD21 -0.03 -0.06 0.00 -0.04 7.03 6.90 3aaqA1 ASN 327 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.64 3aaqA1 GLN 328 H -0.07 0.57 -0.04 -0.55 8.47 8.38 3aaqA1 GLN 328 HA -0.03 0.09 0.35 -0.75 4.36 4.01 3aaqA1 GLN 328 HB2 -0.29 0.08 0.07 -0.04 2.15 1.97 3aaqA1 GLN 328 HB3 -0.16 -0.05 0.07 -0.04 2.02 1.84 3aaqA1 GLN 328 HG2 -0.19 -0.03 0.14 -0.04 2.40 2.28 3aaqA1 GLN 328 HG3 -0.28 0.16 0.10 -0.04 2.39 2.32 3aaqA1 GLN 328 HE21 -0.05 -0.01 -0.06 -0.04 6.97 6.81 3aaqA1 GLN 328 HE22 -0.08 -0.05 -0.04 -0.04 7.69 7.48 3aaqA1 ILE 329 H 0.02 0.24 -0.28 -0.55 8.25 7.68 3aaqA1 ILE 329 HA 0.12 0.22 0.94 -0.75 4.18 4.71 3aaqA1 ILE 329 HB 0.10 0.02 0.03 -0.04 1.89 1.99 3aaqA1 ILE 329 HG12 0.28 -0.03 -0.07 -0.04 1.49 1.62 3aaqA1 ILE 329 HG13 0.06 0.18 -0.47 -0.04 1.21 0.94 3aaqA1 ILE 329 HG23 0.16 -0.04 -0.06 -0.04 0.93 0.94 3aaqA1 ILE 329 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 3aaqA1 CYS 330 H 0.04 0.54 0.13 -0.55 8.50 8.66 3aaqA1 CYS 330 HA -0.03 -0.03 0.07 -0.75 4.58 3.84 3aaqA1 CYS 330 HB2 0.01 0.17 0.13 -0.04 2.97 3.24 3aaqA1 CYS 330 HB3 -0.16 -0.12 -0.26 -0.04 2.97 2.39 3aaqA1 HIS 331 H 0.14 0.38 -0.19 -0.55 8.41 8.19 3aaqA1 HIS 331 HA 0.04 0.13 0.58 -0.75 4.63 4.63 3aaqA1 HIS 331 HB2 0.01 0.16 0.11 -0.04 3.26 3.51 3aaqA1 HIS 331 HB3 0.02 -0.05 0.17 -0.04 3.20 3.29 3aaqA1 HIS 331 HD2 -0.01 0.08 0.01 -0.04 6.97 7.01 3aaqA1 HIS 331 HE1 0.00 -0.05 0.04 -0.04 7.75 7.70 3aaqA1 GLN 332 H 0.11 0.38 -0.57 -0.55 8.47 7.84 3aaqA1 GLN 332 HA 0.10 0.08 0.61 -0.75 4.36 4.40 3aaqA1 GLN 332 HB2 0.09 0.07 -0.30 -0.04 2.15 1.98 3aaqA1 GLN 332 HB3 0.14 0.11 0.00 -0.04 2.02 2.23 3aaqA1 GLN 332 HG2 0.11 0.10 0.01 -0.04 2.40 2.58 3aaqA1 GLN 332 HG3 0.13 0.02 -0.30 -0.04 2.39 2.19 3aaqA1 GLN 332 HE21 0.04 -0.03 0.03 -0.04 6.97 6.96 3aaqA1 GLN 332 HE22 0.05 0.08 0.03 -0.04 7.69 7.81 3aaqA1 GLN 333 H 0.09 0.14 0.15 -0.55 8.47 8.30 3aaqA1 GLN 333 HA 0.15 0.13 0.55 -0.75 4.36 4.43 3aaqA1 GLN 333 HB2 0.07 0.07 0.17 -0.04 2.15 2.42 3aaqA1 GLN 333 HB3 0.06 -0.11 0.14 -0.04 2.02 2.07 3aaqA1 GLN 333 HG2 0.09 0.07 0.03 -0.04 2.40 2.55 3aaqA1 GLN 333 HG3 0.05 0.03 0.03 -0.04 2.39 2.47 3aaqA1 GLN 333 HE21 0.11 -0.07 0.02 -0.04 6.97 6.99 3aaqA1 GLN 333 HE22 0.10 0.10 -0.02 -0.04 7.69 7.84 3aaqA1 TRP 334 H 0.34 0.87 0.27 -0.55 7.97 8.91 3aaqA1 TRP 334 HA 0.11 0.04 0.23 -0.75 4.62 4.25 3aaqA1 TRP 334 HB2 0.20 0.03 -0.11 -0.04 3.23 3.31 3aaqA1 TRP 334 HB3 0.12 0.03 -0.08 -0.04 3.23 3.26 3aaqA1 TRP 334 HD1 0.06 0.07 -0.12 -0.04 7.22 7.18 3aaqA1 TRP 334 HE1 0.11 0.04 -0.04 -0.04 10.20 10.27 3aaqA1 TRP 334 HE3 0.14 0.04 0.00 -0.04 7.59 7.73 3aaqA1 TRP 334 HZ2 0.18 0.06 -0.01 -0.04 7.44 7.63 3aaqA1 TRP 334 HZ3 0.07 0.01 -0.23 -0.04 7.13 6.94 3aaqA1 TRP 334 HH2 0.14 -0.09 -0.05 -0.04 7.19 7.16 3aaqA1 ASP 335 H 0.11 0.15 -0.09 -0.55 8.40 8.02 3aaqA1 ASP 335 HA -0.38 0.09 0.36 -0.75 4.63 3.95 3aaqA1 ASP 335 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.67 3aaqA1 ASP 335 HB3 -0.05 0.05 0.03 -0.04 2.70 2.68 3aaqA1 ILE 336 H -0.04 0.09 -0.28 -0.55 8.25 7.47 3aaqA1 ILE 336 HA -0.08 0.07 0.42 -0.75 4.18 3.84 3aaqA1 ILE 336 HB -0.00 0.09 0.09 -0.04 1.89 2.02 3aaqA1 ILE 336 HG12 -0.02 0.03 0.01 -0.04 1.49 1.48 3aaqA1 ILE 336 HG13 -0.01 -0.09 -0.01 -0.04 1.21 1.06 3aaqA1 ILE 336 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 3aaqA1 ILE 336 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 3aaqA1 LEU 337 H -0.09 0.43 -0.20 -0.55 8.37 7.96 3aaqA1 LEU 337 HA 0.04 0.03 0.33 -0.75 4.35 3.99 3aaqA1 LEU 337 HB2 0.07 0.04 0.03 -0.04 1.64 1.75 3aaqA1 LEU 337 HB3 -0.11 0.05 0.12 -0.04 1.64 1.66 3aaqA1 LEU 337 HG 0.08 -0.04 -0.19 -0.04 1.64 1.44 3aaqA1 LEU 337 HD13 0.17 0.01 0.04 -0.04 0.93 1.11 3aaqA1 LEU 337 HD23 0.27 -0.01 -0.01 -0.04 0.89 1.11 3aaqA1 ASN 338 H -0.73 0.73 -0.02 -0.55 8.53 7.96 3aaqA1 ASN 338 HA -0.42 0.04 0.30 -0.75 4.76 3.92 3aaqA1 ASN 338 HB2 -1.96 0.03 0.08 -0.04 2.88 0.99 3aaqA1 ASN 338 HB3 -0.61 0.06 0.07 -0.04 2.79 2.26 3aaqA1 ASN 338 HD21 0.09 -0.01 -0.03 -0.04 7.03 7.05 3aaqA1 ASN 338 HD22 -0.15 -0.02 -0.04 -0.04 7.74 7.48 3aaqA1 GLY 339 H -0.22 0.48 -0.32 -0.55 8.43 7.82 3aaqA1 GLY 339 HA2 -0.11 -0.01 0.39 -0.51 4.01 3.77 3aaqA1 GLY 339 HA3 -0.11 0.01 0.29 -0.51 4.01 3.68 3aaqA1 GLN 340 H -0.13 0.42 -0.23 -0.55 8.47 7.99 3aaqA1 GLN 340 HA -0.23 0.02 0.51 -0.75 4.36 3.91 3aaqA1 GLN 340 HB2 -0.18 0.12 0.15 -0.04 2.15 2.19 3aaqA1 GLN 340 HB3 -0.61 -0.09 0.05 -0.04 2.02 1.33 3aaqA1 GLN 340 HG2 -0.15 -0.07 0.03 -0.04 2.40 2.17 3aaqA1 GLN 340 HG3 -0.11 0.15 0.07 -0.04 2.39 2.46 3aaqA1 GLN 340 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.85 3aaqA1 GLN 340 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.56 3aaqA1 TYR 341 H -0.02 0.43 -0.27 -0.55 8.29 7.88 3aaqA1 TYR 341 HA 0.01 0.12 0.85 -0.75 4.56 4.79 3aaqA1 TYR 341 HB2 0.01 0.04 0.17 -0.04 3.06 3.24 3aaqA1 TYR 341 HB3 0.07 -0.18 0.16 -0.04 2.98 2.98 3aaqA1 TYR 341 HD2 0.02 0.04 0.01 -0.04 7.15 7.19 3aaqA1 TYR 341 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 3aaqA1 PRO 342 HA 0.01 0.19 0.39 -0.51 4.44 4.52 3aaqA1 PRO 342 HB2 0.01 -0.05 -0.00 -0.04 2.28 2.19 3aaqA1 PRO 342 HB3 -0.03 0.10 0.09 -0.04 2.02 2.14 3aaqA1 PRO 342 HG2 0.01 -0.06 0.02 -0.04 2.03 1.96 3aaqA1 PRO 342 HG3 -0.03 0.11 0.04 -0.04 2.03 2.10 3aaqA1 PRO 342 HD2 0.01 -0.00 0.08 -0.04 3.68 3.72 3aaqA1 PRO 342 HD3 -0.07 0.31 -0.50 -0.04 3.65 3.34 3aaqA1 ASP 343 H 0.09 0.09 -0.16 -0.55 8.40 7.87 3aaqA1 ASP 343 HA 0.07 0.16 0.54 -0.75 4.63 4.65 3aaqA1 ASP 343 HB2 0.10 -0.02 0.04 -0.04 2.71 2.78 3aaqA1 ASP 343 HB3 0.08 -0.01 0.05 -0.04 2.70 2.78 3aaqA1 ASP 344 H 0.15 0.18 -0.23 -0.55 8.40 7.95 3aaqA1 ASP 344 HA 0.17 0.02 0.45 -0.75 4.63 4.52 3aaqA1 ASP 344 HB2 0.20 0.04 0.13 -0.04 2.71 3.03 3aaqA1 ASP 344 HB3 0.17 0.12 0.23 -0.04 2.70 3.18 3aaqA1 GLU 345 H 0.15 0.25 0.27 -0.55 8.60 8.73 3aaqA1 GLU 345 HA 0.13 0.23 0.54 -0.75 4.29 4.43 3aaqA1 GLU 345 HB2 -0.02 -0.02 0.18 -0.04 2.09 2.19 3aaqA1 GLU 345 HB3 0.05 0.11 0.08 -0.04 1.99 2.19 3aaqA1 GLU 345 HG2 0.10 0.06 0.18 -0.04 2.34 2.64 3aaqA1 GLU 345 HG3 0.02 -0.06 0.02 -0.04 2.34 2.27 3aaqA1 TYR 346 H 0.22 0.03 -0.39 -0.55 8.29 7.60 3aaqA1 TYR 346 HA 0.06 0.24 0.83 -0.75 4.56 4.93 3aaqA1 TYR 346 HB2 0.09 -0.00 -0.01 -0.04 3.06 3.10 3aaqA1 TYR 346 HB3 0.00 -0.01 -0.03 -0.04 2.98 2.90 3aaqA1 TYR 346 HD2 0.06 -0.02 -0.04 -0.04 7.15 7.10 3aaqA1 TYR 346 HE2 0.07 -0.00 -0.05 -0.04 6.85 6.83 3aaqA1 LEU 347 H 0.01 0.27 -0.21 -0.55 8.37 7.89 3aaqA1 LEU 347 HA -1.02 -0.00 0.36 -0.75 4.35 2.93 3aaqA1 LEU 347 HB2 0.09 0.02 0.17 -0.04 1.64 1.88 3aaqA1 LEU 347 HB3 0.30 0.10 0.10 -0.04 1.64 2.09 3aaqA1 LEU 347 HG 0.42 -0.05 -0.25 -0.04 1.64 1.72 3aaqA1 LEU 347 HD13 0.13 -0.02 0.02 -0.04 0.93 1.02 3aaqA1 LEU 347 HD23 0.07 0.04 -0.08 -0.04 0.89 0.88 3aaqA1 TYR 348 H 0.39 0.22 -0.27 -0.55 8.29 8.08 3aaqA1 TYR 348 HA -0.35 0.05 0.34 -0.75 4.56 3.85 3aaqA1 TYR 348 HB2 -1.34 0.02 0.08 -0.04 3.06 1.78 3aaqA1 TYR 348 HB3 -0.19 0.05 0.05 -0.04 2.98 2.85 3aaqA1 TYR 348 HD2 -0.35 -0.01 -0.15 -0.04 7.15 6.59 3aaqA1 TYR 348 HE2 -0.07 0.05 -0.01 -0.04 6.85 6.78 3aaqA1 GLN 349 H -0.66 0.42 -0.54 -0.55 8.47 7.14 3aaqA1 GLN 349 HA -0.58 0.15 0.64 -0.75 4.36 3.82 3aaqA1 GLN 349 HB2 -0.90 0.05 0.06 -0.04 2.15 1.32 3aaqA1 GLN 349 HB3 -0.22 -0.02 0.02 -0.04 2.02 1.75 3aaqA1 GLN 349 HG2 -0.29 -0.07 0.09 -0.04 2.40 2.09 3aaqA1 GLN 349 HG3 -0.52 0.06 -0.02 -0.04 2.39 1.87 3aaqA1 GLN 349 HE21 -0.02 -0.05 -0.09 -0.04 6.97 6.76 3aaqA1 GLN 349 HE22 -0.06 0.05 -0.03 -0.04 7.69 7.61 3aaqA1 TYR 350 H -0.14 0.59 -0.14 -0.55 8.29 8.06 3aaqA1 TYR 350 HA -0.00 -0.02 0.09 -0.75 4.56 3.88 3aaqA1 TYR 350 HB2 0.12 0.15 0.11 -0.04 3.06 3.40 3aaqA1 TYR 350 HB3 0.36 -0.02 0.00 -0.04 2.98 3.28 3aaqA1 TYR 350 HD2 0.08 -0.00 -0.09 -0.04 7.15 7.09 3aaqA1 TYR 350 HE2 0.07 -0.03 -0.08 -0.04 6.85 6.76 3aaqA1 CYS 351 H -0.04 0.20 -0.20 -0.55 8.50 7.91 3aaqA1 CYS 351 HA 0.02 0.03 0.47 -0.75 4.58 4.35 3aaqA1 CYS 351 HB2 -0.04 -0.05 -0.15 -0.04 2.97 2.69 3aaqA1 CYS 351 HB3 -0.24 0.18 -0.07 -0.04 2.97 2.80 3aaqA1 LEU 352 H -0.42 0.26 -0.05 -0.55 8.37 7.60 3aaqA1 LEU 352 HA -0.33 0.00 0.49 -0.75 4.35 3.76 3aaqA1 LEU 352 HB2 -0.78 0.18 0.15 -0.04 1.64 1.15 3aaqA1 LEU 352 HB3 -0.41 0.09 0.17 -0.04 1.64 1.44 3aaqA1 LEU 352 HG -0.28 -0.07 -0.28 -0.04 1.64 0.98 3aaqA1 LEU 352 HD13 -0.30 -0.01 -0.01 -0.04 0.93 0.57 3aaqA1 LEU 352 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 3aaqA1 LEU 353 H -0.15 0.64 -0.10 -0.55 8.37 8.21 3aaqA1 LEU 353 HA -0.25 0.01 0.31 -0.75 4.35 3.67 3aaqA1 LEU 353 HB2 0.03 0.06 0.01 -0.04 1.64 1.69 3aaqA1 LEU 353 HB3 -0.14 -0.07 -0.08 -0.04 1.64 1.31 3aaqA1 LEU 353 HG -0.11 0.23 -0.01 -0.04 1.64 1.71 3aaqA1 LEU 353 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.89 3aaqA1 LEU 353 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.49 3aaqA1 SER 354 H 0.01 0.58 -0.13 -0.55 8.46 8.37 3aaqA1 SER 354 HA 0.09 -0.01 0.44 -0.75 4.49 4.26 3aaqA1 SER 354 HB2 0.15 0.01 -0.08 -0.04 3.95 3.99 3aaqA1 SER 354 HB3 0.17 0.04 0.11 -0.04 3.93 4.21 3aaqA1 SER 355 H -0.07 0.52 -0.26 -0.55 8.46 8.10 3aaqA1 SER 355 HA -0.08 -0.02 0.41 -0.75 4.49 4.05 3aaqA1 SER 355 HB2 -0.17 0.18 0.07 -0.04 3.95 3.98 3aaqA1 SER 355 HB3 -0.15 -0.10 -0.13 -0.04 3.93 3.52 3aaqA1 TYR 356 H -0.08 0.51 -0.23 -0.55 8.29 7.94 3aaqA1 TYR 356 HA -0.23 0.00 0.37 -0.75 4.56 3.95 3aaqA1 TYR 356 HB2 -0.30 0.01 0.01 -0.04 3.06 2.74 3aaqA1 TYR 356 HB3 -0.40 0.09 0.16 -0.04 2.98 2.80 3aaqA1 TYR 356 HD2 -0.63 0.03 -0.04 -0.04 7.15 6.47 3aaqA1 TYR 356 HE2 -0.19 0.02 -0.07 -0.04 6.85 6.57 3aaqA1 TYR 357 H -0.30 0.68 -0.05 -0.55 8.29 8.06 3aaqA1 TYR 357 HA -0.54 0.00 0.42 -0.75 4.56 3.69 3aaqA1 TYR 357 HB2 -0.13 0.09 0.09 -0.04 3.06 3.07 3aaqA1 TYR 357 HB3 -0.21 -0.03 -0.04 -0.04 2.98 2.65 3aaqA1 TYR 357 HD2 -0.23 0.01 -0.09 -0.04 7.15 6.80 3aaqA1 TYR 357 HE2 0.00 -0.04 -0.11 -0.04 6.85 6.66 3aaqA1 TYR 358 H 0.09 0.53 -0.17 -0.55 8.29 8.19 3aaqA1 TYR 358 HA -0.11 -0.01 0.47 -0.75 4.56 4.15 3aaqA1 TYR 358 HB2 -0.05 0.07 0.13 -0.04 3.06 3.17 3aaqA1 TYR 358 HB3 -0.08 0.12 0.12 -0.04 2.98 3.09 3aaqA1 TYR 358 HD2 -0.06 0.11 -0.23 -0.04 7.15 6.93 3aaqA1 TYR 358 HE2 -0.04 -0.01 -0.14 -0.04 6.85 6.62 3aaqA1 ALA 359 H -0.01 0.59 -0.16 -0.55 8.40 8.28 3aaqA1 ALA 359 HA -0.01 -0.05 0.38 -0.75 4.34 3.91 3aaqA1 ALA 359 HB3 -0.11 0.04 0.09 -0.04 1.41 1.38 3aaqA1 LEU 360 H -0.36 0.62 -0.19 -0.55 8.37 7.89 3aaqA1 LEU 360 HA -0.49 0.00 0.30 -0.75 4.35 3.41 3aaqA1 LEU 360 HB2 -0.63 0.05 0.06 -0.04 1.64 1.07 3aaqA1 LEU 360 HB3 -0.49 0.06 0.14 -0.04 1.64 1.31 3aaqA1 LEU 360 HG -0.81 0.01 -0.28 -0.04 1.64 0.52 3aaqA1 LEU 360 HD13 -0.66 -0.02 -0.04 -0.04 0.93 0.18 3aaqA1 LEU 360 HD23 -0.22 -0.01 -0.08 -0.04 0.89 0.54 3aaqA1 MET 361 H -0.35 0.65 -0.03 -0.55 8.47 8.20 3aaqA1 MET 361 HA -0.36 0.03 0.36 -0.75 4.52 3.80 3aaqA1 MET 361 HB2 -0.28 0.08 0.08 -0.04 2.15 1.98 3aaqA1 MET 361 HB3 -0.29 0.01 -0.08 -0.04 2.03 1.63 3aaqA1 MET 361 HG2 -0.16 -0.00 -0.06 -0.04 2.63 2.37 3aaqA1 MET 361 HG3 -0.23 -0.00 0.00 -0.04 2.56 2.29 3aaqA1 MET 361 HE3 -0.22 -0.00 -0.16 -0.04 2.10 1.67 3aaqA1 VAL 362 H -0.36 0.65 -0.03 -0.55 8.24 7.94 3aaqA1 VAL 362 HA -0.27 0.32 0.58 -0.75 4.13 4.02 3aaqA1 VAL 362 HB -0.72 0.05 0.11 -0.04 2.12 1.53 3aaqA1 VAL 362 HG13 -0.28 0.02 -0.13 -0.04 0.97 0.53 3aaqA1 VAL 362 HG23 -0.80 0.00 -0.08 -0.04 0.95 0.03 3aaqA1 ASP 363 H -0.17 0.22 0.07 -0.55 8.40 7.97 3aaqA1 ASP 363 HA -0.08 0.08 0.36 -0.75 4.63 4.24 3aaqA1 ASP 363 HB2 -0.08 0.13 0.16 -0.04 2.71 2.88 3aaqA1 ASP 363 HB3 -0.05 -0.04 0.06 -0.04 2.70 2.63 3aaqA1 GLY 364 H -0.26 0.19 -0.44 -0.55 8.43 7.37 3aaqA1 GLY 364 HA2 -0.17 -0.08 0.51 -0.51 4.01 3.76 3aaqA1 GLY 364 HA3 -0.38 0.06 0.30 -0.51 4.01 3.48 3aaqA1 TYR 365 H -0.44 0.52 0.10 -0.55 8.29 7.92 3aaqA1 TYR 365 HA -0.10 0.02 0.24 -0.75 4.56 3.97 3aaqA1 TYR 365 HB2 -0.30 0.15 0.17 -0.04 3.06 3.04 3aaqA1 TYR 365 HB3 -0.24 -0.00 0.03 -0.04 2.98 2.73 3aaqA1 TYR 365 HD2 -0.26 0.01 -0.12 -0.04 7.15 6.73 3aaqA1 TYR 365 HE2 -0.12 -0.05 -0.13 -0.04 6.85 6.51 3aaqA1 GLY 366 H -0.09 0.15 -0.60 -0.55 8.43 7.34 3aaqA1 GLY 366 HA2 -0.06 0.14 0.25 -0.51 4.01 3.82 3aaqA1 GLY 366 HA3 -0.03 0.03 0.53 -0.51 4.01 4.03 3aaqA1 ILE 367 H -0.12 0.47 -0.02 -0.55 8.25 8.03 3aaqA1 ILE 367 HA -0.04 0.06 0.45 -0.75 4.18 3.90 3aaqA1 ILE 367 HB -0.26 -0.06 -0.13 -0.04 1.89 1.40 3aaqA1 ILE 367 HG12 -0.24 0.04 -0.07 -0.04 1.49 1.18 3aaqA1 ILE 367 HG13 -0.23 0.03 -0.12 -0.04 1.21 0.86 3aaqA1 ILE 367 HG23 -0.15 0.01 -0.15 -0.04 0.93 0.60 3aaqA1 ILE 367 HD13 -1.09 -0.04 -0.06 -0.04 0.88 -0.35 3aaqA1 ASN 368 H -0.02 0.14 0.15 -0.55 8.53 8.26 3aaqA1 ASN 368 HA -0.06 0.18 0.51 -0.75 4.76 4.63 3aaqA1 ASN 368 HB2 -0.01 0.15 0.16 -0.04 2.88 3.14 3aaqA1 ASN 368 HB3 -0.01 -0.10 0.14 -0.04 2.79 2.78 3aaqA1 ASN 368 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 3aaqA1 ASN 368 HD22 -0.01 0.10 0.04 -0.04 7.74 7.83 3aaqA1 PRO 369 HA -0.19 0.03 0.33 -0.51 4.44 4.10 3aaqA1 PRO 369 HB2 0.06 -0.03 -0.02 -0.04 2.28 2.26 3aaqA1 PRO 369 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 3aaqA1 PRO 369 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 3aaqA1 PRO 369 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 3aaqA1 PRO 369 HD2 -0.05 0.10 0.22 -0.04 3.68 3.91 3aaqA1 PRO 369 HD3 -0.12 0.28 0.19 -0.04 3.65 3.95 3aaqA1 ASN 370 H -0.02 0.11 -0.47 -0.55 8.53 7.60 3aaqA1 ASN 370 HA 0.00 0.06 0.87 -0.75 4.76 4.94 3aaqA1 ASN 370 HB2 0.00 0.04 -0.01 -0.04 2.88 2.87 3aaqA1 ASN 370 HB3 0.01 0.04 0.10 -0.04 2.79 2.89 3aaqA1 ASN 370 HD21 0.04 0.00 -0.08 -0.04 7.03 6.94 3aaqA1 ASN 370 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.72 3aaqA1 GLN 371 H -0.03 0.47 -0.12 -0.55 8.47 8.24 3aaqA1 GLN 371 HA -0.00 0.04 0.59 -0.75 4.36 4.24 3aaqA1 GLN 371 HB2 0.02 -0.07 0.13 -0.04 2.15 2.20 3aaqA1 GLN 371 HB3 -0.01 0.11 0.13 -0.04 2.02 2.21 3aaqA1 GLN 371 HG2 0.20 -0.03 -0.02 -0.04 2.40 2.50 3aaqA1 GLN 371 HG3 0.10 0.15 -0.27 -0.04 2.39 2.32 3aaqA1 GLN 371 HE21 0.05 0.04 0.12 -0.04 6.97 7.13 3aaqA1 GLN 371 HE22 0.06 0.22 0.13 -0.04 7.69 8.07 3aaqA1 THR 372 H -0.03 0.12 0.20 -0.55 8.28 8.01 3aaqA1 THR 372 HA -0.13 0.13 0.58 -0.75 4.39 4.22 3aaqA1 THR 372 HB -0.14 0.00 0.16 -0.04 4.32 4.30 3aaqA1 THR 372 HG23 -0.51 -0.01 -0.21 -0.04 1.22 0.44 3aaqA1 ILE 373 H -0.19 0.80 0.36 -0.55 8.25 8.67 3aaqA1 ILE 373 HA -0.04 0.18 0.85 -0.75 4.18 4.41 3aaqA1 ILE 373 HB -0.17 -0.12 0.02 -0.04 1.89 1.59 3aaqA1 ILE 373 HG12 -0.14 0.09 -0.14 -0.04 1.49 1.26 3aaqA1 ILE 373 HG13 -0.19 -0.12 -0.16 -0.04 1.21 0.71 3aaqA1 ILE 373 HG23 -0.08 0.01 -0.23 -0.04 0.93 0.60 3aaqA1 ILE 373 HD13 -0.12 0.04 -0.27 -0.04 0.88 0.50 3aaqA1 HIS 374 H -0.24 0.52 0.22 -0.55 8.41 8.35 3aaqA1 HIS 374 HA -0.29 0.19 0.95 -0.75 4.63 4.73 3aaqA1 HIS 374 HB2 -1.48 -0.05 0.19 -0.04 3.26 1.88 3aaqA1 HIS 374 HB3 -0.54 0.08 0.14 -0.04 3.20 2.84 3aaqA1 HIS 374 HD2 -0.19 0.10 0.02 -0.04 6.97 6.86 3aaqA1 HIS 374 HE1 -0.10 -0.00 0.03 -0.04 7.75 7.64 3aaqA1 TYR 375 H -0.33 0.80 0.28 -0.55 8.29 8.48 3aaqA1 TYR 375 HA 0.01 0.17 0.82 -0.75 4.56 4.80 3aaqA1 TYR 375 HB2 -0.08 -0.07 -0.11 -0.04 3.06 2.76 3aaqA1 TYR 375 HB3 -0.15 -0.03 -0.25 -0.04 2.98 2.50 3aaqA1 TYR 375 HD2 -0.15 0.04 -0.51 -0.04 7.15 6.49 3aaqA1 TYR 375 HE2 -0.13 0.05 -0.25 -0.04 6.85 6.48 3aaqA1 ILE 376 H 0.18 0.39 0.22 -0.55 8.25 8.50 3aaqA1 ILE 376 HA 0.07 0.20 0.76 -0.75 4.18 4.46 3aaqA1 ILE 376 HB 0.11 -0.14 0.16 -0.04 1.89 1.98 3aaqA1 ILE 376 HG12 0.17 0.02 -0.02 -0.04 1.49 1.62 3aaqA1 ILE 376 HG13 0.08 -0.06 -0.04 -0.04 1.21 1.15 3aaqA1 ILE 376 HG23 0.06 0.03 -0.08 -0.04 0.93 0.91 3aaqA1 ILE 376 HD13 0.11 0.04 -0.10 -0.04 0.88 0.89 3aaqA1 PRO 377 HA 0.28 0.14 0.34 -0.51 4.44 4.69 3aaqA1 PRO 377 HB2 0.09 -0.10 -0.01 -0.04 2.28 2.22 3aaqA1 PRO 377 HB3 0.12 0.08 0.09 -0.04 2.02 2.28 3aaqA1 PRO 377 HG2 0.04 -0.06 0.06 -0.04 2.03 2.03 3aaqA1 PRO 377 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 3aaqA1 PRO 377 HD2 0.03 0.07 0.25 -0.04 3.68 3.98 3aaqA1 PRO 377 HD3 -0.07 0.35 0.27 -0.04 3.65 4.16 3aaqA1 PRO 378 HA 0.06 0.03 0.33 -0.51 4.44 4.35 3aaqA1 PRO 378 HB2 0.05 0.06 -0.03 -0.04 2.28 2.32 3aaqA1 PRO 378 HB3 0.04 -0.03 0.03 -0.04 2.02 2.01 3aaqA1 PRO 378 HG2 0.04 0.09 0.05 -0.04 2.03 2.17 3aaqA1 PRO 378 HG3 0.01 -0.02 -0.21 -0.04 2.03 1.78 3aaqA1 PRO 378 HD2 0.11 0.11 0.17 -0.04 3.68 4.03 3aaqA1 PRO 378 HD3 0.11 0.24 0.13 -0.04 3.65 4.09 3aaqA1 GLU 379 H 0.06 0.13 -0.16 -0.55 8.60 8.08 3aaqA1 GLN 380 H 0.05 0.29 -0.53 -0.55 8.47 7.74 3aaqA1 GLN 380 HA 0.03 0.08 0.17 -0.75 4.36 3.89 3aaqA1 GLN 380 HB2 0.05 0.14 0.04 -0.04 2.15 2.33 3aaqA1 GLN 380 HB3 0.04 -0.06 -0.14 -0.04 2.02 1.81 3aaqA1 GLN 380 HG2 0.02 0.03 0.01 -0.04 2.40 2.43 3aaqA1 GLN 380 HG3 0.02 -0.04 -0.04 -0.04 2.39 2.30 3aaqA1 GLN 380 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 3aaqA1 GLN 380 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.62 3aaqA1 ASN 381 H 0.05 0.30 -0.33 -0.55 8.53 7.99 3aaqA1 LEU 382 H 0.05 0.08 -0.12 -0.55 8.37 7.84 3aaqA1 LEU 382 HA 0.03 0.20 0.75 -0.75 4.35 4.58 3aaqA1 LEU 382 HB2 0.04 0.10 -0.03 -0.04 1.64 1.71 3aaqA1 LEU 382 HB3 0.06 -0.09 0.02 -0.04 1.64 1.59 3aaqA1 LEU 382 HG 0.04 0.01 -0.14 -0.04 1.64 1.52 3aaqA1 LEU 382 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 3aaqA1 LEU 382 HD23 0.08 -0.05 -0.34 -0.04 0.89 0.54 3aaqA1 ASP 383 H -0.02 0.29 0.05 -0.55 8.40 8.18 3aaqA1 ASP 383 HA 0.01 0.15 0.90 -0.75 4.63 4.94 3aaqA1 ASP 383 HB2 -0.12 0.16 -0.22 -0.04 2.71 2.49 3aaqA1 ASP 383 HB3 -0.28 0.00 0.00 -0.04 2.70 2.38 3aaqA1 TRP 384 H 0.23 0.18 0.06 -0.55 7.97 7.89 3aaqA1 TRP 384 HA 0.03 0.15 0.30 -0.75 4.62 4.34 3aaqA1 TRP 384 HB2 0.13 0.04 -0.09 -0.04 3.23 3.26 3aaqA1 TRP 384 HB3 0.07 0.01 0.04 -0.04 3.23 3.31 3aaqA1 TRP 384 HD1 0.06 0.01 0.02 -0.04 7.22 7.27 3aaqA1 TRP 384 HE1 0.07 -0.03 -0.03 -0.04 10.20 10.16 3aaqA1 TRP 384 HE3 0.14 -0.02 -0.35 -0.04 7.59 7.31 3aaqA1 TRP 384 HZ2 0.07 -0.05 -0.03 -0.04 7.44 7.38 3aaqA1 TRP 384 HZ3 0.09 0.05 -0.15 -0.04 7.13 7.08 3aaqA1 TRP 384 HH2 0.20 0.11 -0.07 -0.04 7.19 7.39 3aaqA1 THR 385 H -0.89 0.08 -0.44 -0.55 8.28 6.48 3aaqA1 THR 385 HA -0.72 0.04 0.30 -0.75 4.39 3.25 3aaqA1 THR 385 HB -0.38 0.07 -0.01 -0.04 4.32 3.96 3aaqA1 THR 385 HG23 -1.28 0.00 -0.10 -0.04 1.22 -0.19 3aaqA1 ILE 386 H -0.28 0.49 -0.33 -0.55 8.25 7.58 3aaqA1 ILE 386 HA -0.73 0.07 0.42 -0.75 4.18 3.19 3aaqA1 ILE 386 HB -0.16 0.03 0.09 -0.04 1.89 1.80 3aaqA1 ILE 386 HG12 -0.38 0.04 -0.01 -0.04 1.49 1.11 3aaqA1 ILE 386 HG13 -0.20 -0.11 0.05 -0.04 1.21 0.92 3aaqA1 ILE 386 HG23 -0.44 0.02 -0.13 -0.04 0.93 0.34 3aaqA1 ILE 386 HD13 -0.01 0.01 0.08 -0.04 0.88 0.91 3aaqA1 GLY 387 H -0.04 0.29 -0.19 -0.55 8.43 7.94 3aaqA1 GLY 387 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 3aaqA1 GLY 387 HA3 0.22 0.10 0.35 -0.51 4.01 4.17 3aaqA1 VAL 388 H -0.35 0.18 -0.33 -0.55 8.24 7.19 3aaqA1 VAL 388 HA -0.61 0.05 0.42 -0.75 4.13 3.24 3aaqA1 VAL 388 HB -0.45 0.17 0.05 -0.04 2.12 1.85 3aaqA1 VAL 388 HG13 -0.60 0.00 -0.18 -0.04 0.97 0.15 3aaqA1 VAL 388 HG23 -0.65 -0.02 -0.05 -0.04 0.95 0.19 3aaqA1 VAL 389 H -0.42 0.36 -0.16 -0.55 8.24 7.48 3aaqA1 VAL 389 HA -0.40 0.00 0.41 -0.75 4.13 3.39 3aaqA1 VAL 389 HB -0.56 0.14 0.10 -0.04 2.12 1.76 3aaqA1 VAL 389 HG13 -0.62 0.00 -0.18 -0.04 0.97 0.14 3aaqA1 VAL 389 HG23 -0.57 0.02 -0.05 -0.04 0.95 0.30 3aaqA1 LEU 390 H -0.29 0.42 -0.20 -0.55 8.37 7.76 3aaqA1 LEU 390 HA -0.24 0.03 0.27 -0.75 4.35 3.66 3aaqA1 LEU 390 HB2 -0.07 0.02 0.09 -0.04 1.64 1.64 3aaqA1 LEU 390 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.47 3aaqA1 LEU 390 HG -0.39 -0.03 -0.03 -0.04 1.64 1.16 3aaqA1 LEU 390 HD13 -0.22 -0.03 -0.20 -0.04 0.93 0.43 3aaqA1 LEU 390 HD23 -0.15 -0.01 -0.02 -0.04 0.89 0.68 3aaqA1 HIS 391 H 0.03 0.32 -0.29 -0.55 8.41 7.93 3aaqA1 HIS 391 HA -0.02 0.11 0.52 -0.75 4.63 4.49 3aaqA1 HIS 391 HB2 0.20 -0.00 0.04 -0.04 3.26 3.46 3aaqA1 HIS 391 HB3 0.19 -0.04 0.05 -0.04 3.20 3.35 3aaqA1 HIS 391 HD2 0.26 -0.07 -0.10 -0.04 6.97 7.02 3aaqA1 HIS 391 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 3aaqA1 ARG 392 H -0.15 0.56 -0.04 -0.55 8.46 8.28 3aaqA1 ARG 392 HA -0.13 0.21 0.86 -0.75 4.34 4.53 3aaqA1 ARG 392 HB2 -0.46 0.09 -0.00 -0.04 1.90 1.48 3aaqA1 ARG 392 HB3 -0.28 -0.07 -0.03 -0.04 1.80 1.38 3aaqA1 ARG 392 HG2 0.16 -0.06 -0.16 -0.04 1.67 1.56 3aaqA1 ARG 392 HG3 0.05 -0.12 -0.07 -0.04 1.67 1.49 3aaqA1 ARG 392 HD2 -0.08 0.20 -0.16 -0.04 3.22 3.14 3aaqA1 ARG 392 HD3 0.22 -0.09 -0.09 -0.04 3.22 3.22 3aaqA1 ALA 393 H -0.25 0.42 0.02 -0.55 8.40 8.04 3aaqA1 ALA 393 HA -0.04 0.09 0.36 -0.75 4.34 4.00 3aaqA1 ALA 393 HB3 -0.43 0.02 0.02 -0.04 1.41 0.98