============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 27 0.840 47.712 57.248 61.995 -99.200 -91.000 TRP 32 1.040 40.788 51.136 47.700 -99.200 -91.000 TRP6 32 1.020 40.045 52.652 46.082 -99.200 -91.000 HIS 47 0.900 47.084 52.600 43.285 -99.200 -91.000 PHE 48 1.000 47.411 54.809 51.696 -99.200 -91.000 PHE 49 1.000 38.279 55.136 53.004 -99.200 -91.000 HIS 61 0.900 52.983 59.259 61.568 -99.200 -91.000 TYR 97 0.840 18.772 47.914 35.068 -99.200 -91.000 TYR 98 0.840 21.313 45.427 30.772 -99.200 -91.000 TYR 101 0.840 29.223 50.921 39.045 -99.200 -91.000 HIS 102 0.900 21.184 49.030 38.062 -99.200 -91.000 TYR 108 0.840 18.674 38.470 45.509 -99.200 -91.000 TRP 110 1.040 18.484 42.719 34.997 -99.200 -91.000 TRP6 110 1.020 19.820 40.780 34.887 -99.200 -91.000 PHE 113 1.000 11.877 43.521 32.731 -99.200 -91.000 HIS 118 0.900 14.881 38.635 26.784 -99.200 -91.000 HIS 126 0.900 18.424 27.878 46.296 -99.200 -91.000 PHE 131 1.000 26.971 33.522 58.770 -99.200 -91.000 TYR 134 0.840 20.002 38.973 51.861 -99.200 -91.000 TYR 137 0.840 17.613 33.324 42.810 -99.200 -91.000 TRP 153 1.040 31.496 29.784 36.972 -99.200 -91.000 TRP6 153 1.020 29.519 29.227 38.080 -99.200 -91.000 HIS 159 0.900 37.529 39.231 46.044 -99.200 -91.000 TRP 163 1.040 30.108 48.161 44.464 -99.200 -91.000 TRP6 163 1.020 28.874 50.066 45.009 -99.200 -91.000 PHE 168 1.000 31.607 41.008 31.349 -99.200 -91.000 TRP 171 1.040 27.406 46.145 28.984 -99.200 -91.000 TRP6 171 1.020 28.236 45.108 27.061 -99.200 -91.000 PHE 172 1.000 28.199 37.133 28.823 -99.200 -91.000 HIS 175 0.900 25.264 44.865 24.861 -99.200 -91.000 PHE 179 1.000 22.268 44.583 20.489 -99.200 -91.000 TYR 180 0.840 19.899 33.807 19.999 -99.200 -91.000 TYR 186 0.840 26.563 40.597 20.828 -99.200 -91.000 PHE 195 1.000 28.783 32.218 27.303 -99.200 -91.000 TYR 196 0.840 25.543 26.021 33.325 -99.200 -91.000 TYR 206 0.840 26.758 44.566 44.788 -99.200 -91.000 TYR 208 0.840 28.892 45.493 56.334 -99.200 -91.000 TRP 210 1.040 25.267 48.846 46.278 -99.200 -91.000 TRP6 210 1.020 23.919 50.464 45.324 -99.200 -91.000 TRP 216 1.040 32.829 43.345 53.998 -99.200 -91.000 TRP6 216 1.020 33.898 43.454 56.106 -99.200 -91.000 PHE 222 1.000 31.529 36.841 65.214 -99.200 -91.000 TYR 223 0.840 32.403 30.752 60.496 -99.200 -91.000 HIS 227 0.900 40.022 38.074 68.958 -99.200 -91.000 PHE 237 1.000 36.086 28.940 44.928 -99.200 -91.000 HIS 241 0.900 51.398 24.247 47.654 -99.200 -91.000 TRP 242 1.040 42.210 26.870 52.213 -99.200 -91.000 TRP6 242 1.020 42.203 26.609 54.542 -99.200 -91.000 TYR 256 0.840 39.338 33.714 58.376 -99.200 -91.000 TYR 260 0.840 35.241 23.731 57.024 -99.200 -91.000 PHE 273 1.000 25.916 24.896 38.347 -99.200 -91.000 TYR 284 0.840 36.182 29.812 37.781 -99.200 -91.000 HIS 288 0.900 37.843 38.530 41.260 -99.200 -91.000 TYR 290 0.840 42.473 49.327 41.596 -99.200 -91.000 HIS 293 0.900 47.413 42.886 36.028 -99.200 -91.000 PHE 296 1.000 48.193 32.170 32.029 -99.200 -91.000 TYR 298 0.840 48.880 24.870 38.786 -99.200 -91.000 TYR 300 0.840 48.040 25.240 43.245 -99.200 -91.000 HIS 308 0.900 53.281 29.724 31.335 -99.200 -91.000 TYR 331 0.840 41.955 44.970 30.563 -99.200 -91.000 TYR 333 0.840 49.807 38.072 27.957 -99.200 -91.000 TYR 341 0.840 48.717 39.226 45.133 -99.200 -91.000 TRP 350 1.040 38.327 23.323 43.586 -99.200 -91.000 TRP6 350 1.020 36.205 23.553 42.603 -99.200 -91.000 TYR 352 0.840 45.104 23.977 34.824 -99.200 -91.000 TYR 358 0.840 40.797 25.835 26.833 -99.200 -91.000 PHE 360 1.000 42.186 32.019 30.236 -99.200 -91.000 TYR 370 0.840 37.714 58.441 38.439 -99.200 -91.000 PHE 372 1.000 38.776 48.024 44.965 -99.200 -91.000 TYR 378 0.840 36.140 56.095 32.929 -99.200 -91.000 PHE 387 1.000 30.305 39.751 24.146 -99.200 -91.000 TRP 395 1.040 33.494 33.050 19.226 -99.200 -91.000 TRP6 395 1.020 32.236 31.822 17.699 -99.200 -91.000 HIS 396 0.900 42.021 28.798 22.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d68A1 ALA 1 HA 0.01 0.00 0.21 -0.75 4.34 3.81 3d68A1 ALA 1 HB3 0.17 -0.00 0.08 -0.04 1.41 1.61 3d68A1 GLN 2 H 0.10 -0.03 0.13 -0.55 8.47 8.13 3d68A1 GLN 2 HA -0.02 0.32 1.07 -0.75 4.36 4.97 3d68A1 GLN 2 HB2 0.03 -0.04 0.12 -0.04 2.15 2.22 3d68A1 GLN 2 HB3 0.02 -0.07 0.05 -0.04 2.02 1.98 3d68A1 GLN 2 HG2 -0.02 0.02 0.12 -0.04 2.40 2.49 3d68A1 GLN 2 HG3 -0.01 0.17 -0.02 -0.04 2.39 2.48 3d68A1 GLN 2 HE21 0.00 -0.04 0.03 -0.04 6.97 6.92 3d68A1 GLN 2 HE22 -0.01 0.08 0.04 -0.04 7.69 7.76 3d68A1 SER 3 H 0.10 0.13 0.27 -0.55 8.46 8.41 3d68A1 SER 3 HA 0.10 0.12 0.91 -0.75 4.49 4.86 3d68A1 SER 3 HB2 0.03 -0.11 0.27 -0.04 3.95 4.10 3d68A1 SER 3 HB3 0.03 0.08 -0.00 -0.04 3.93 4.00 3d68A1 GLY 4 H 0.07 0.12 0.35 -0.55 8.43 8.43 3d68A1 GLY 4 HA2 -0.07 -0.03 0.50 -0.51 4.01 3.90 3d68A1 GLY 4 HA3 -0.12 0.26 0.64 -0.51 4.01 4.28 3d68A1 GLN 5 H -0.25 0.35 0.29 -0.55 8.47 8.30 3d68A1 GLN 5 HA -0.09 0.19 1.00 -0.75 4.36 4.71 3d68A1 GLN 5 HB2 -0.20 -0.06 0.08 -0.04 2.15 1.93 3d68A1 GLN 5 HB3 -0.19 0.08 0.12 -0.04 2.02 1.99 3d68A1 GLN 5 HG2 -0.09 0.20 0.10 -0.04 2.40 2.56 3d68A1 GLN 5 HG3 -0.10 -0.17 -0.10 -0.04 2.39 1.97 3d68A1 GLN 5 HE21 -0.08 -0.01 0.01 -0.04 6.97 6.86 3d68A1 GLN 5 HE22 -0.07 -0.01 0.04 -0.04 7.69 7.60 3d68A1 VAL 6 H -0.22 0.55 0.37 -0.55 8.24 8.39 3d68A1 VAL 6 HA -0.50 0.34 1.04 -0.75 4.13 4.26 3d68A1 VAL 6 HB -0.41 -0.09 0.15 -0.04 2.12 1.73 3d68A1 VAL 6 HG13 -0.82 0.00 -0.16 -0.04 0.97 -0.05 3d68A1 VAL 6 HG23 -0.68 -0.00 -0.15 -0.04 0.95 0.08 3d68A1 LEU 7 H -0.79 0.69 0.38 -0.55 8.37 8.10 3d68A1 LEU 7 HA -0.36 0.16 1.16 -0.75 4.35 4.56 3d68A1 LEU 7 HB2 -1.31 0.01 0.03 -0.04 1.64 0.33 3d68A1 LEU 7 HB3 -0.39 0.10 -0.00 -0.04 1.64 1.31 3d68A1 LEU 7 HG -0.50 -0.02 -0.13 -0.04 1.64 0.95 3d68A1 LEU 7 HD13 -0.16 0.01 -0.11 -0.04 0.93 0.62 3d68A1 LEU 7 HD23 -0.26 -0.02 -0.34 -0.04 0.89 0.24 3d68A1 ALA 8 H -0.20 0.53 0.38 -0.55 8.40 8.56 3d68A1 ALA 8 HA 0.09 0.38 1.00 -0.75 4.34 5.06 3d68A1 ALA 8 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 3d68A1 ALA 9 H 0.17 0.43 0.34 -0.55 8.40 8.79 3d68A1 ALA 9 HA 0.06 0.23 0.98 -0.75 4.34 4.86 3d68A1 ALA 9 HB3 0.21 -0.01 -0.09 -0.04 1.41 1.48 3d68A1 LEU 10 H 0.04 0.59 0.11 -0.55 8.37 8.56 3d68A1 LEU 10 HA 0.03 0.32 0.92 -0.75 4.35 4.87 3d68A1 LEU 10 HB2 0.02 -0.09 -0.08 -0.04 1.64 1.45 3d68A1 LEU 10 HB3 0.02 -0.04 0.07 -0.04 1.64 1.64 3d68A1 LEU 10 HG 0.03 -0.04 -0.21 -0.04 1.64 1.37 3d68A1 LEU 10 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 3d68A1 LEU 10 HD23 0.01 0.07 -0.31 -0.04 0.89 0.62 3d68A1 PRO 11 HA 0.01 -0.04 0.67 -0.51 4.44 4.57 3d68A1 PRO 11 HB2 -0.01 -0.03 -0.10 -0.04 2.28 2.10 3d68A1 PRO 11 HB3 -0.00 -0.07 -0.17 -0.04 2.02 1.73 3d68A1 PRO 11 HG2 -0.01 0.39 0.27 -0.04 2.03 2.64 3d68A1 PRO 11 HG3 -0.01 -0.03 0.04 -0.04 2.03 1.99 3d68A1 PRO 11 HD2 0.01 0.45 0.34 -0.04 3.68 4.44 3d68A1 PRO 11 HD3 0.02 0.04 -0.09 -0.04 3.65 3.58 3d68A1 ARG 12 H 0.00 -0.07 0.24 -0.55 8.46 8.07 3d68A1 ARG 12 HA -0.00 0.20 0.76 -0.75 4.34 4.54 3d68A1 ARG 12 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.94 3d68A1 ARG 12 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.76 3d68A1 ARG 12 HG2 0.00 0.02 -0.20 -0.04 1.67 1.46 3d68A1 ARG 12 HG3 0.00 0.15 -0.25 -0.04 1.67 1.54 3d68A1 ARG 12 HD2 0.00 -0.06 -0.00 -0.04 3.22 3.12 3d68A1 ARG 12 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3d68A1 THR 13 H -0.00 0.02 0.22 -0.55 8.28 7.96 3d68A1 THR 13 HA -0.01 0.25 0.83 -0.75 4.39 4.71 3d68A1 THR 13 HB -0.01 -0.37 0.04 -0.04 4.32 3.94 3d68A1 THR 13 HG23 -0.01 0.03 0.12 -0.04 1.22 1.33 3d68A1 SER 14 H -0.01 0.21 0.18 -0.55 8.46 8.29 3d68A1 SER 14 HA -0.01 0.17 0.57 -0.75 4.49 4.47 3d68A1 SER 14 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 3d68A1 SER 14 HB3 -0.01 0.07 0.12 -0.04 3.93 4.06 3d68A1 ARG 15 H -0.01 0.06 -0.12 -0.55 8.46 7.84 3d68A1 ARG 15 HA -0.01 0.16 0.63 -0.75 4.34 4.36 3d68A1 ARG 15 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 3d68A1 ARG 15 HB3 -0.00 0.09 -0.09 -0.04 1.80 1.75 3d68A1 ARG 15 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 3d68A1 ARG 15 HG3 -0.01 -0.04 0.00 -0.04 1.67 1.58 3d68A1 ARG 15 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.22 3d68A1 ARG 15 HD3 -0.01 0.02 0.00 -0.04 3.22 3.20 3d68A1 GLN 16 H -0.01 0.03 -0.23 -0.55 8.47 7.72 3d68A1 GLN 16 HA 0.00 0.15 0.52 -0.75 4.36 4.28 3d68A1 GLN 16 HB2 -0.00 -0.05 0.22 -0.04 2.15 2.28 3d68A1 GLN 16 HB3 0.00 0.10 0.07 -0.04 2.02 2.16 3d68A1 GLN 16 HG2 0.00 0.22 0.05 -0.04 2.40 2.63 3d68A1 GLN 16 HG3 -0.00 -0.13 0.09 -0.04 2.39 2.30 3d68A1 GLN 16 HE21 0.00 0.27 0.09 -0.04 6.97 7.29 3d68A1 GLN 16 HE22 0.00 0.34 -0.18 -0.04 7.69 7.80 3d68A1 VAL 17 H -0.01 0.37 -0.18 -0.55 8.24 7.87 3d68A1 VAL 17 HA -0.03 0.11 0.33 -0.75 4.13 3.79 3d68A1 VAL 17 HB -0.02 0.03 0.06 -0.04 2.12 2.15 3d68A1 VAL 17 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.77 3d68A1 VAL 17 HG23 -0.02 0.05 -0.20 -0.04 0.95 0.73 3d68A1 GLN 18 H -0.02 0.24 -0.48 -0.55 8.47 7.66 3d68A1 GLN 18 HA -0.03 0.00 0.20 -0.75 4.36 3.78 3d68A1 GLN 18 HB2 -0.01 0.07 0.13 -0.04 2.15 2.29 3d68A1 GLN 18 HB3 -0.02 -0.04 -0.06 -0.04 2.02 1.87 3d68A1 GLN 18 HG2 -0.03 -0.04 0.01 -0.04 2.40 2.30 3d68A1 GLN 18 HG3 -0.02 0.09 0.05 -0.04 2.39 2.46 3d68A1 GLN 18 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 3d68A1 GLN 18 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 3d68A1 VAL 19 H -0.01 0.40 -0.31 -0.55 8.24 7.78 3d68A1 VAL 19 HA 0.01 -0.02 0.42 -0.75 4.13 3.78 3d68A1 VAL 19 HB 0.01 0.11 0.23 -0.04 2.12 2.43 3d68A1 VAL 19 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 3d68A1 VAL 19 HG23 0.02 0.07 0.05 -0.04 0.95 1.04 3d68A1 LEU 20 H -0.03 0.62 -0.04 -0.55 8.37 8.38 3d68A1 LEU 20 HA -0.09 -0.06 0.35 -0.75 4.35 3.80 3d68A1 LEU 20 HB2 -0.06 0.18 0.13 -0.04 1.64 1.85 3d68A1 LEU 20 HB3 -0.14 -0.05 -0.07 -0.04 1.64 1.34 3d68A1 LEU 20 HG -0.02 0.04 -0.03 -0.04 1.64 1.59 3d68A1 LEU 20 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.78 3d68A1 LEU 20 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.67 3d68A1 GLN 21 H -0.06 0.68 -0.11 -0.55 8.47 8.44 3d68A1 GLN 21 HA -0.09 -0.07 0.38 -0.75 4.36 3.83 3d68A1 GLN 21 HB2 -0.05 0.11 0.07 -0.04 2.15 2.24 3d68A1 GLN 21 HB3 -0.06 -0.11 -0.06 -0.04 2.02 1.75 3d68A1 GLN 21 HG2 -0.06 -0.11 -0.15 -0.04 2.40 2.03 3d68A1 GLN 21 HG3 -0.06 0.20 -0.02 -0.04 2.39 2.48 3d68A1 GLN 21 HE21 -0.05 -0.03 -0.06 -0.04 6.97 6.79 3d68A1 GLN 21 HE22 -0.06 0.22 -0.11 -0.04 7.69 7.71 3d68A1 ASN 22 H -0.05 0.68 -0.16 -0.55 8.53 8.45 3d68A1 ASN 22 HA -0.07 -0.01 0.60 -0.75 4.76 4.52 3d68A1 ASN 22 HB2 -0.03 0.19 0.16 -0.04 2.88 3.16 3d68A1 ASN 22 HB3 -0.06 -0.08 -0.02 -0.04 2.79 2.60 3d68A1 ASN 22 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 3d68A1 ASN 22 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.64 3d68A1 LEU 23 H -0.06 0.53 -0.09 -0.55 8.37 8.20 3d68A1 LEU 23 HA -0.03 -0.01 0.45 -0.75 4.35 4.00 3d68A1 LEU 23 HB2 -0.11 0.16 0.13 -0.04 1.64 1.78 3d68A1 LEU 23 HB3 0.01 -0.10 -0.03 -0.04 1.64 1.48 3d68A1 LEU 23 HG 0.00 0.22 -0.10 -0.04 1.64 1.72 3d68A1 LEU 23 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 3d68A1 LEU 23 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 3d68A1 THR 24 H -0.12 0.46 -0.20 -0.55 8.28 7.88 3d68A1 THR 24 HA -0.07 0.01 0.31 -0.75 4.39 3.89 3d68A1 THR 24 HB -0.07 -0.06 0.00 -0.04 4.32 4.16 3d68A1 THR 24 HG23 -0.21 0.07 -0.05 -0.04 1.22 0.99 3d68A1 THR 25 H -0.08 0.33 -0.13 -0.55 8.28 7.85 3d68A1 THR 25 HA -0.06 -0.02 0.52 -0.75 4.39 4.09 3d68A1 THR 25 HB -0.08 0.10 0.19 -0.04 4.32 4.48 3d68A1 THR 25 HG23 -0.09 -0.02 -0.16 -0.04 1.22 0.91 3d68A1 THR 26 H -0.14 0.27 -0.59 -0.55 8.28 7.27 3d68A1 THR 26 HA -0.23 0.04 0.40 -0.75 4.39 3.84 3d68A1 THR 26 HB -0.64 -0.01 0.17 -0.04 4.32 3.80 3d68A1 THR 26 HG23 -0.88 -0.05 -0.10 -0.04 1.22 0.16 3d68A1 TYR 27 H -0.05 0.57 0.18 -0.55 8.29 8.44 3d68A1 TYR 27 HA -0.04 0.14 0.66 -0.75 4.56 4.57 3d68A1 TYR 27 HB2 -0.07 0.05 -0.04 -0.04 3.06 2.95 3d68A1 TYR 27 HB3 -0.05 -0.18 0.11 -0.04 2.98 2.81 3d68A1 TYR 27 HD2 -0.10 0.04 0.00 -0.04 7.15 7.05 3d68A1 TYR 27 HE2 -0.28 0.00 -0.04 -0.04 6.85 6.49 3d68A1 GLU 28 H 0.12 0.04 0.10 -0.55 8.60 8.31 3d68A1 GLU 28 HA 0.08 0.20 0.39 -0.75 4.29 4.20 3d68A1 GLU 28 HB2 0.02 -0.18 0.31 -0.04 2.09 2.20 3d68A1 GLU 28 HB3 0.09 0.05 0.10 -0.04 1.99 2.19 3d68A1 GLU 28 HG2 0.07 0.01 0.09 -0.04 2.34 2.48 3d68A1 GLU 28 HG3 0.05 -0.10 0.07 -0.04 2.34 2.32 3d68A1 ILE 29 H 0.07 0.54 0.38 -0.55 8.25 8.68 3d68A1 ILE 29 HA 0.06 0.33 1.00 -0.75 4.18 4.82 3d68A1 ILE 29 HB 0.01 0.10 0.02 -0.04 1.89 1.98 3d68A1 ILE 29 HG12 0.12 -0.01 -0.20 -0.04 1.49 1.36 3d68A1 ILE 29 HG13 0.06 -0.16 -0.70 -0.04 1.21 0.37 3d68A1 ILE 29 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 3d68A1 ILE 29 HD13 -0.05 0.04 -0.36 -0.04 0.88 0.48 3d68A1 VAL 30 H 0.27 0.58 0.24 -0.55 8.24 8.79 3d68A1 VAL 30 HA 0.19 0.13 0.66 -0.75 4.13 4.36 3d68A1 VAL 30 HB 0.48 -0.08 0.14 -0.04 2.12 2.62 3d68A1 VAL 30 HG13 0.31 0.03 -0.07 -0.04 0.97 1.19 3d68A1 VAL 30 HG23 0.27 -0.01 -0.13 -0.04 0.95 1.05 3d68A1 LEU 31 H 0.14 0.14 0.03 -0.55 8.37 8.14 3d68A1 LEU 31 HA 0.24 -0.00 0.61 -0.75 4.35 4.44 3d68A1 LEU 31 HB2 0.07 -0.04 0.11 -0.04 1.64 1.74 3d68A1 LEU 31 HB3 0.11 0.35 -0.21 -0.04 1.64 1.85 3d68A1 LEU 31 HG -0.04 -0.08 -0.10 -0.04 1.64 1.38 3d68A1 LEU 31 HD13 -0.04 0.00 -0.37 -0.04 0.93 0.49 3d68A1 LEU 31 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.66 3d68A1 TRP 32 H 0.46 0.41 0.40 -0.55 7.97 8.70 3d68A1 TRP 32 HA 0.31 0.10 0.69 -0.75 4.62 4.97 3d68A1 TRP 32 HB2 0.24 0.02 -0.22 -0.04 3.23 3.23 3d68A1 TRP 32 HB3 0.18 -0.06 -0.17 -0.04 3.23 3.14 3d68A1 TRP 32 HD1 0.31 0.12 -0.36 -0.04 7.22 7.24 3d68A1 TRP 32 HE1 0.18 0.03 -0.08 -0.04 10.20 10.29 3d68A1 TRP 32 HE3 -0.02 0.03 -0.13 -0.04 7.59 7.43 3d68A1 TRP 32 HZ2 0.02 0.05 -0.09 -0.04 7.44 7.37 3d68A1 TRP 32 HZ3 -0.25 0.19 -0.20 -0.04 7.13 6.82 3d68A1 TRP 32 HH2 -0.07 0.06 0.01 -0.04 7.19 7.15 3d68A1 GLN 33 H 0.33 0.69 0.28 -0.55 8.47 9.22 3d68A1 GLN 33 HA 0.03 0.01 0.59 -0.75 4.36 4.24 3d68A1 GLN 33 HB2 -0.08 0.04 -0.16 -0.04 2.15 1.91 3d68A1 GLN 33 HB3 0.05 -0.13 0.05 -0.04 2.02 1.95 3d68A1 GLN 33 HG2 -0.12 0.14 -0.43 -0.04 2.40 1.94 3d68A1 GLN 33 HG3 -0.07 -0.02 -0.02 -0.04 2.39 2.24 3d68A1 GLN 33 HE21 -0.23 -0.02 -0.06 -0.04 6.97 6.62 3d68A1 GLN 33 HE22 -0.44 0.17 -0.12 -0.04 7.69 7.26 3d68A1 PRO 34 HA -0.03 0.10 0.28 -0.51 4.44 4.28 3d68A1 PRO 34 HB2 -0.19 -0.10 -0.00 -0.04 2.28 1.94 3d68A1 PRO 34 HB3 -0.11 0.12 0.04 -0.04 2.02 2.03 3d68A1 PRO 34 HG2 -0.08 0.07 -0.21 -0.04 2.03 1.77 3d68A1 PRO 34 HG3 -0.09 0.10 -0.27 -0.04 2.03 1.73 3d68A1 PRO 34 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 3d68A1 PRO 34 HD3 -0.05 0.22 0.22 -0.04 3.65 4.00 3d68A1 VAL 35 H -0.10 0.12 0.03 -0.55 8.24 7.75 3d68A1 VAL 35 HA 0.03 0.20 0.03 -0.75 4.13 3.64 3d68A1 VAL 35 HB 0.00 0.03 0.05 -0.04 2.12 2.16 3d68A1 VAL 35 HG13 -0.10 -0.01 -0.03 -0.04 0.97 0.79 3d68A1 VAL 35 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.74 3d68A1 THR 36 H -0.13 0.10 -0.13 -0.55 8.28 7.57 3d68A1 THR 36 HA -0.04 0.24 0.80 -0.75 4.39 4.64 3d68A1 THR 36 HB -0.06 -0.06 0.07 -0.04 4.32 4.23 3d68A1 THR 36 HG23 -0.05 0.00 -0.19 -0.04 1.22 0.94 3d68A1 ALA 37 H -0.06 0.12 0.09 -0.55 8.40 8.01 3d68A1 ALA 37 HA -0.08 0.16 0.20 -0.75 4.34 3.87 3d68A1 ALA 37 HB3 -0.07 0.01 0.06 -0.04 1.41 1.38 3d68A1 ASP 38 H -0.06 0.07 0.02 -0.55 8.40 7.88 3d68A1 ASP 38 HA -0.06 0.07 0.43 -0.75 4.63 4.31 3d68A1 ASP 38 HB2 -0.06 0.01 0.02 -0.04 2.71 2.63 3d68A1 ASP 38 HB3 -0.08 -0.14 -0.18 -0.04 2.70 2.26 3d68A1 LEU 39 H -0.12 0.32 -0.58 -0.55 8.37 7.44 3d68A1 LEU 39 HA -0.12 0.13 0.46 -0.75 4.35 4.06 3d68A1 LEU 39 HB2 -0.22 0.11 0.02 -0.04 1.64 1.51 3d68A1 LEU 39 HB3 -0.25 0.01 0.09 -0.04 1.64 1.45 3d68A1 LEU 39 HG -0.26 -0.12 -0.18 -0.04 1.64 1.04 3d68A1 LEU 39 HD13 -0.85 -0.03 -0.05 -0.04 0.93 -0.04 3d68A1 LEU 39 HD23 -0.26 0.04 -0.09 -0.04 0.89 0.54 3d68A1 ILE 40 H -0.08 0.70 -0.20 -0.55 8.25 8.12 3d68A1 ILE 40 HA -0.06 0.04 0.46 -0.75 4.18 3.87 3d68A1 ILE 40 HB -0.06 -0.04 0.18 -0.04 1.89 1.93 3d68A1 ILE 40 HG12 -0.06 0.04 -0.01 -0.04 1.49 1.41 3d68A1 ILE 40 HG13 -0.07 -0.03 0.06 -0.04 1.21 1.13 3d68A1 ILE 40 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 3d68A1 ILE 40 HD13 -0.09 -0.04 -0.07 -0.04 0.88 0.64 3d68A1 VAL 41 H -0.04 0.17 0.22 -0.55 8.24 8.04 3d68A1 VAL 41 HA -0.03 0.12 0.68 -0.75 4.13 4.14 3d68A1 VAL 41 HB -0.02 -0.15 0.12 -0.04 2.12 2.02 3d68A1 VAL 41 HG13 -0.04 0.07 -0.02 -0.04 0.97 0.94 3d68A1 VAL 41 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.66 3d68A1 LYS 42 H -0.02 0.04 0.06 -0.55 8.42 7.95 3d68A1 LYS 42 HA -0.01 0.08 0.14 -0.75 4.32 3.77 3d68A1 LYS 42 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.87 3d68A1 LYS 42 HB3 -0.01 -0.14 0.22 -0.04 1.79 1.82 3d68A1 LYS 42 HG2 -0.01 0.10 0.03 -0.04 1.46 1.54 3d68A1 LYS 42 HG3 -0.01 -0.02 -0.37 -0.04 1.46 1.02 3d68A1 LYS 42 HD2 -0.01 0.03 0.05 -0.04 1.69 1.71 3d68A1 LYS 42 HD3 -0.01 -0.13 -0.13 -0.04 1.68 1.37 3d68A1 LYS 42 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 3d68A1 LYS 42 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 3d68A1 LYS 43 H -0.01 0.02 0.07 -0.55 8.42 7.95 3d68A1 LYS 43 HA -0.00 0.22 0.03 -0.75 4.32 3.82 3d68A1 LYS 43 HB2 -0.00 -0.03 0.17 -0.04 1.87 1.96 3d68A1 LYS 43 HB3 0.00 0.00 0.22 -0.04 1.79 1.98 3d68A1 LYS 43 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 3d68A1 LYS 43 HG3 -0.00 -0.07 0.12 -0.04 1.46 1.47 3d68A1 LYS 43 HD2 -0.00 -0.01 0.06 -0.04 1.69 1.70 3d68A1 LYS 43 HD3 0.00 0.01 0.06 -0.04 1.68 1.70 3d68A1 LYS 43 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 3d68A1 LYS 43 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.97 3d68A1 LYS 44 H -0.00 1.00 0.14 -0.55 8.42 9.00 3d68A1 LYS 44 HA 0.00 0.12 1.05 -0.75 4.32 4.73 3d68A1 LYS 44 HB2 -0.01 -0.04 -0.18 -0.04 1.87 1.59 3d68A1 LYS 44 HB3 -0.02 0.09 -0.11 -0.04 1.79 1.71 3d68A1 LYS 44 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 3d68A1 LYS 44 HG3 -0.00 -0.10 -0.28 -0.04 1.46 1.03 3d68A1 LYS 44 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 3d68A1 LYS 44 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 3d68A1 LYS 44 HE2 -0.00 -0.09 -0.06 -0.04 2.99 2.80 3d68A1 LYS 44 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 3d68A1 GLN 45 H -0.00 0.06 0.17 -0.55 8.47 8.16 3d68A1 GLN 45 HA 0.03 0.17 0.38 -0.75 4.36 4.18 3d68A1 GLN 45 HB2 0.04 -0.02 0.12 -0.04 2.15 2.25 3d68A1 GLN 45 HB3 -0.03 -0.01 -0.00 -0.04 2.02 1.95 3d68A1 GLN 45 HG2 0.22 -0.04 -0.10 -0.04 2.40 2.43 3d68A1 GLN 45 HG3 0.09 0.02 -0.10 -0.04 2.39 2.35 3d68A1 GLN 45 HE21 0.07 -0.02 -0.04 -0.04 6.97 6.94 3d68A1 GLN 45 HE22 0.06 0.03 -0.03 -0.04 7.69 7.71 3d68A1 VAL 46 H 0.09 0.33 0.37 -0.55 8.24 8.49 3d68A1 VAL 46 HA -0.04 0.35 1.11 -0.75 4.13 4.79 3d68A1 VAL 46 HB 0.11 -0.05 0.22 -0.04 2.12 2.36 3d68A1 VAL 46 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 3d68A1 VAL 46 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.88 3d68A1 HIS 47 H 0.05 0.71 0.42 -0.55 8.41 9.05 3d68A1 HIS 47 HA 0.04 0.34 1.20 -0.75 4.63 5.46 3d68A1 HIS 47 HB2 0.36 -0.11 0.08 -0.04 3.26 3.55 3d68A1 HIS 47 HB3 0.11 -0.01 0.02 -0.04 3.20 3.28 3d68A1 HIS 47 HD2 0.05 0.02 -0.41 -0.04 6.97 6.58 3d68A1 HIS 47 HE1 0.13 0.22 0.04 -0.04 7.75 8.10 3d68A1 PHE 48 H -0.32 0.54 0.38 -0.55 8.34 8.39 3d68A1 PHE 48 HA -0.18 0.01 0.66 -0.75 4.62 4.36 3d68A1 PHE 48 HB2 -0.02 0.04 -0.13 -0.04 3.15 3.00 3d68A1 PHE 48 HB3 0.02 0.09 -0.18 -0.04 3.06 2.95 3d68A1 PHE 48 HD2 -0.05 0.03 -0.52 -0.04 7.28 6.70 3d68A1 PHE 48 HE2 -0.06 0.00 -0.21 -0.04 7.38 7.07 3d68A1 PHE 48 HZ -0.05 -0.01 -0.19 -0.04 7.32 7.03 3d68A1 PHE 49 H 0.11 0.76 0.32 -0.55 8.34 8.98 3d68A1 PHE 49 HA -0.41 0.21 0.79 -0.75 4.62 4.46 3d68A1 PHE 49 HB2 -0.35 -0.03 -0.01 -0.04 3.15 2.72 3d68A1 PHE 49 HB3 0.02 0.06 0.20 -0.04 3.06 3.30 3d68A1 PHE 49 HD2 -0.03 -0.03 -0.23 -0.04 7.28 6.96 3d68A1 PHE 49 HE2 0.02 -0.08 -0.31 -0.04 7.38 6.96 3d68A1 PHE 49 HZ 0.02 -0.10 -0.26 -0.04 7.32 6.94 3d68A1 VAL 50 H -0.54 0.63 0.37 -0.55 8.24 8.15 3d68A1 VAL 50 HA -0.28 0.27 0.97 -0.75 4.13 4.34 3d68A1 VAL 50 HB -0.30 -0.16 0.11 -0.04 2.12 1.74 3d68A1 VAL 50 HG13 -0.15 0.05 -0.25 -0.04 0.97 0.58 3d68A1 VAL 50 HG23 -0.08 0.03 -0.11 -0.04 0.95 0.74 3d68A1 ASN 51 H -0.35 0.67 0.25 -0.55 8.53 8.55 3d68A1 ASN 51 HA -0.37 0.14 0.65 -0.75 4.76 4.42 3d68A1 ASN 51 HB2 0.05 0.13 0.12 -0.04 2.88 3.14 3d68A1 ASN 51 HB3 -0.04 -0.06 0.19 -0.04 2.79 2.84 3d68A1 ASN 51 HD21 0.05 0.02 0.07 -0.04 7.03 7.13 3d68A1 ASN 51 HD22 0.01 -0.13 -0.13 -0.04 7.74 7.44 3d68A1 ALA 52 H -0.03 0.55 0.43 -0.55 8.40 8.81 3d68A1 ALA 52 HA -0.09 -0.01 0.31 -0.75 4.34 3.80 3d68A1 ALA 52 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 3d68A1 SER 53 H -0.02 0.11 -0.00 -0.55 8.46 8.00 3d68A1 SER 53 HA -0.02 0.05 0.41 -0.75 4.49 4.17 3d68A1 SER 53 HB2 0.01 0.06 0.03 -0.04 3.95 4.00 3d68A1 SER 53 HB3 0.01 0.02 0.14 -0.04 3.93 4.05 3d68A1 ASP 54 H -0.08 0.61 -0.21 -0.55 8.40 8.17 3d68A1 ASP 54 HA -0.13 0.19 1.06 -0.75 4.63 5.00 3d68A1 ASP 54 HB2 -0.07 0.07 0.09 -0.04 2.71 2.76 3d68A1 ASP 54 HB3 -0.29 -0.02 0.14 -0.04 2.70 2.48 3d68A1 VAL 55 H -0.12 0.66 0.03 -0.55 8.24 8.26 3d68A1 VAL 55 HA -0.15 0.03 0.34 -0.75 4.13 3.59 3d68A1 VAL 55 HB -0.10 0.11 0.20 -0.04 2.12 2.29 3d68A1 VAL 55 HG13 -0.11 0.00 -0.14 -0.04 0.97 0.68 3d68A1 VAL 55 HG23 -0.17 0.01 -0.06 -0.04 0.95 0.69 3d68A1 ASP 56 H -0.09 0.22 -0.12 -0.55 8.40 7.86 3d68A1 ASP 56 HA -0.07 0.07 0.33 -0.75 4.63 4.20 3d68A1 ASP 56 HB2 -0.06 0.03 0.06 -0.04 2.71 2.70 3d68A1 ASP 56 HB3 -0.05 0.05 -0.07 -0.04 2.70 2.59 3d68A1 ASN 57 H -0.16 0.11 -0.35 -0.55 8.53 7.58 3d68A1 ASN 57 HA -0.07 0.08 0.42 -0.75 4.76 4.43 3d68A1 ASN 57 HB2 -0.53 0.06 0.12 -0.04 2.88 2.49 3d68A1 ASN 57 HB3 -0.25 0.01 0.05 -0.04 2.79 2.57 3d68A1 ASN 57 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 3d68A1 ASN 57 HD22 0.03 0.01 0.02 -0.04 7.74 7.76 3d68A1 VAL 58 H -0.27 0.57 -0.17 -0.55 8.24 7.82 3d68A1 VAL 58 HA -0.24 0.04 0.32 -0.75 4.13 3.50 3d68A1 VAL 58 HB -0.12 0.07 0.15 -0.04 2.12 2.18 3d68A1 VAL 58 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 3d68A1 VAL 58 HG23 -0.31 0.05 -0.03 -0.04 0.95 0.62 3d68A1 LYS 59 H -0.08 0.58 0.04 -0.55 8.42 8.40 3d68A1 LYS 59 HA -0.02 0.02 0.34 -0.75 4.32 3.91 3d68A1 LYS 59 HB2 -0.06 0.07 0.07 -0.04 1.87 1.91 3d68A1 LYS 59 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 3d68A1 LYS 59 HG2 -0.07 -0.02 -0.02 -0.04 1.46 1.30 3d68A1 LYS 59 HG3 -0.09 0.08 0.06 -0.04 1.46 1.47 3d68A1 LYS 59 HD2 -0.08 -0.04 -0.12 -0.04 1.69 1.40 3d68A1 LYS 59 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.53 3d68A1 LYS 59 HE2 -0.10 0.00 -0.08 -0.04 2.99 2.78 3d68A1 LYS 59 HE3 -0.10 -0.04 -0.05 -0.04 2.99 2.76 3d68A1 ALA 60 H -0.03 0.36 -0.50 -0.55 8.40 7.67 3d68A1 ALA 60 HA -0.02 0.01 0.49 -0.75 4.34 4.07 3d68A1 ALA 60 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 3d68A1 HIS 61 H 0.14 0.49 -0.03 -0.55 8.41 8.46 3d68A1 HIS 61 HA 0.01 0.00 0.38 -0.75 4.63 4.26 3d68A1 HIS 61 HB2 0.01 0.11 0.20 -0.04 3.26 3.54 3d68A1 HIS 61 HB3 0.04 -0.04 -0.04 -0.04 3.20 3.12 3d68A1 HIS 61 HD2 0.03 0.11 0.03 -0.04 6.97 7.10 3d68A1 HIS 61 HE1 0.06 -0.01 -0.03 -0.04 7.75 7.73 3d68A1 LEU 62 H 0.07 0.50 -0.23 -0.55 8.37 8.17 3d68A1 LEU 62 HA 0.05 -0.01 0.36 -0.75 4.35 4.00 3d68A1 LEU 62 HB2 0.03 0.06 0.05 -0.04 1.64 1.74 3d68A1 LEU 62 HB3 0.04 0.11 -0.07 -0.04 1.64 1.67 3d68A1 LEU 62 HG 0.08 0.10 -0.10 -0.04 1.64 1.68 3d68A1 LEU 62 HD13 0.13 -0.02 -0.17 -0.04 0.93 0.83 3d68A1 LEU 62 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 3d68A1 ASN 63 H 0.01 0.67 -0.03 -0.55 8.53 8.63 3d68A1 ASN 63 HA -0.01 -0.01 0.41 -0.75 4.76 4.39 3d68A1 ASN 63 HB2 -0.02 0.09 0.17 -0.04 2.88 3.08 3d68A1 ASN 63 HB3 -0.02 0.10 0.21 -0.04 2.79 3.04 3d68A1 ASN 63 HD21 -0.02 -0.04 -0.00 -0.04 7.03 6.92 3d68A1 ASN 63 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 3d68A1 VAL 64 H -0.02 0.43 -0.46 -0.55 8.24 7.64 3d68A1 VAL 64 HA -0.03 -0.00 0.11 -0.75 4.13 3.45 3d68A1 VAL 64 HB -0.10 0.15 0.14 -0.04 2.12 2.26 3d68A1 VAL 64 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 3d68A1 VAL 64 HG23 -0.07 -0.03 0.00 -0.04 0.95 0.82 3d68A1 SER 65 H -0.00 0.42 -0.12 -0.55 8.46 8.21 3d68A1 SER 65 HA -0.01 0.15 0.87 -0.75 4.49 4.74 3d68A1 SER 65 HB2 0.01 -0.11 0.17 -0.04 3.95 3.98 3d68A1 SER 65 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 3d68A1 GLY 66 H -0.01 0.39 -0.43 -0.55 8.43 7.84 3d68A1 GLY 66 HA2 -0.00 0.08 0.26 -0.51 4.01 3.83 3d68A1 GLY 66 HA3 -0.00 -0.07 0.27 -0.51 4.01 3.69 3d68A1 ILE 67 H 0.01 0.38 -0.28 -0.55 8.25 7.81 3d68A1 ILE 67 HA 0.01 0.15 0.83 -0.75 4.18 4.41 3d68A1 ILE 67 HB 0.03 -0.08 0.03 -0.04 1.89 1.83 3d68A1 ILE 67 HG12 0.01 -0.10 -0.01 -0.04 1.49 1.35 3d68A1 ILE 67 HG13 0.01 0.20 -0.13 -0.04 1.21 1.24 3d68A1 ILE 67 HG23 0.03 0.04 -0.24 -0.04 0.93 0.72 3d68A1 ILE 67 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 3d68A1 PRO 68 HA -0.00 0.05 0.45 -0.51 4.44 4.42 3d68A1 PRO 68 HB2 0.00 -0.02 -0.03 -0.04 2.28 2.19 3d68A1 PRO 68 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 3d68A1 PRO 68 HG2 0.01 0.01 0.19 -0.04 2.03 2.21 3d68A1 PRO 68 HG3 0.00 0.00 0.11 -0.04 2.03 2.11 3d68A1 PRO 68 HD2 0.01 0.16 0.35 -0.04 3.68 4.16 3d68A1 PRO 68 HD3 0.00 0.26 0.28 -0.04 3.65 4.15 3d68A1 CYS 69 H -0.01 0.18 0.17 -0.55 8.50 8.30 3d68A1 CYS 69 HA -0.00 0.25 0.94 -0.75 4.58 5.01 3d68A1 CYS 69 HB2 0.02 0.06 -0.29 -0.04 2.97 2.72 3d68A1 CYS 69 HB3 -0.01 0.07 -0.10 -0.04 2.97 2.89 3d68A1 SER 70 H -0.06 0.68 0.34 -0.55 8.46 8.87 3d68A1 SER 70 HA -0.07 0.16 0.93 -0.75 4.49 4.76 3d68A1 SER 70 HB2 -0.06 -0.01 -0.14 -0.04 3.95 3.70 3d68A1 SER 70 HB3 -0.10 -0.05 -0.07 -0.04 3.93 3.66 3d68A1 VAL 71 H -0.10 0.17 0.12 -0.55 8.24 7.88 3d68A1 VAL 71 HA -0.18 0.12 0.92 -0.75 4.13 4.23 3d68A1 VAL 71 HB -0.10 -0.00 0.14 -0.04 2.12 2.12 3d68A1 VAL 71 HG13 -0.14 -0.01 -0.23 -0.04 0.97 0.55 3d68A1 VAL 71 HG23 -0.11 0.00 -0.01 -0.04 0.95 0.79 3d68A1 LEU 72 H -0.25 0.57 0.41 -0.55 8.37 8.56 3d68A1 LEU 72 HA -0.21 0.07 0.59 -0.75 4.35 4.04 3d68A1 LEU 72 HB2 -0.31 0.01 -0.10 -0.04 1.64 1.20 3d68A1 LEU 72 HB3 -0.30 0.05 -0.08 -0.04 1.64 1.28 3d68A1 LEU 72 HG -0.32 0.16 -0.10 -0.04 1.64 1.33 3d68A1 LEU 72 HD13 -0.21 -0.02 -0.12 -0.04 0.93 0.53 3d68A1 LEU 72 HD23 -0.44 -0.03 -0.21 -0.04 0.89 0.17 3d68A1 LEU 73 H -0.22 0.32 0.25 -0.55 8.37 8.17 3d68A1 LEU 73 HA -0.14 0.19 0.76 -0.75 4.35 4.41 3d68A1 LEU 73 HB2 -0.11 -0.12 0.09 -0.04 1.64 1.47 3d68A1 LEU 73 HB3 -0.05 -0.02 0.03 -0.04 1.64 1.56 3d68A1 LEU 73 HG -0.19 -0.02 -0.24 -0.04 1.64 1.15 3d68A1 LEU 73 HD13 0.09 0.02 0.01 -0.04 0.93 1.01 3d68A1 LEU 73 HD23 -0.24 0.09 0.10 -0.04 0.89 0.81 3d68A1 ALA 74 H -0.07 0.20 0.09 -0.55 8.40 8.07 3d68A1 ALA 74 HA -0.09 0.09 0.35 -0.75 4.34 3.94 3d68A1 ALA 74 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 3d68A1 ASP 75 H -0.03 0.18 -0.10 -0.55 8.40 7.90 3d68A1 ASP 75 HA -0.01 0.15 0.96 -0.75 4.63 4.98 3d68A1 ASP 75 HB2 -0.01 0.10 -0.08 -0.04 2.71 2.67 3d68A1 ASP 75 HB3 -0.00 0.02 0.19 -0.04 2.70 2.86 3d68A1 VAL 76 H 0.03 0.42 0.23 -0.55 8.24 8.37 3d68A1 VAL 76 HA 0.03 0.10 0.52 -0.75 4.13 4.02 3d68A1 VAL 76 HB 0.15 -0.03 0.12 -0.04 2.12 2.32 3d68A1 VAL 76 HG13 -0.01 0.05 -0.27 -0.04 0.97 0.70 3d68A1 VAL 76 HG23 0.13 0.02 -0.17 -0.04 0.95 0.89 3d68A1 GLU 77 H 0.03 -0.03 0.22 -0.55 8.60 8.27 3d68A1 GLU 77 HA -0.01 0.37 0.44 -0.75 4.29 4.35 3d68A1 GLU 77 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 3d68A1 GLU 77 HB3 0.01 -0.13 0.19 -0.04 1.99 2.02 3d68A1 GLU 77 HG2 0.00 -0.01 -0.25 -0.04 2.34 2.04 3d68A1 GLU 77 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 3d68A1 ASP 78 H 0.01 -0.01 -0.45 -0.55 8.40 7.39 3d68A1 ASP 78 HA 0.00 0.07 0.26 -0.75 4.63 4.21 3d68A1 ASP 78 HB2 0.01 -0.03 0.07 -0.04 2.71 2.71 3d68A1 ASP 78 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 3d68A1 LEU 79 H 0.01 0.22 -0.15 -0.55 8.37 7.90 3d68A1 LEU 79 HA 0.01 -0.02 0.53 -0.75 4.35 4.12 3d68A1 LEU 79 HB2 0.02 0.07 0.25 -0.04 1.64 1.94 3d68A1 LEU 79 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 3d68A1 LEU 79 HG 0.06 -0.02 0.12 -0.04 1.64 1.76 3d68A1 LEU 79 HD13 0.13 0.00 0.06 -0.04 0.93 1.09 3d68A1 LEU 79 HD23 0.10 0.01 0.08 -0.04 0.89 1.03 3d68A1 ILE 80 H -0.05 0.62 -0.04 -0.55 8.25 8.23 3d68A1 ILE 80 HA -0.19 0.00 0.45 -0.75 4.18 3.69 3d68A1 ILE 80 HB -0.07 0.11 0.21 -0.04 1.89 2.10 3d68A1 ILE 80 HG12 -0.25 -0.03 0.02 -0.04 1.49 1.20 3d68A1 ILE 80 HG13 -0.11 -0.04 -0.03 -0.04 1.21 0.98 3d68A1 ILE 80 HG23 -0.13 0.00 -0.11 -0.04 0.93 0.66 3d68A1 ILE 80 HD13 -0.12 0.03 0.02 -0.04 0.88 0.76 3d68A1 GLN 81 H -0.03 0.57 -0.07 -0.55 8.47 8.39 3d68A1 GLN 81 HA -0.02 0.01 0.30 -0.75 4.36 3.89 3d68A1 GLN 81 HB2 -0.00 0.19 0.19 -0.04 2.15 2.49 3d68A1 GLN 81 HB3 0.01 -0.06 0.01 -0.04 2.02 1.93 3d68A1 GLN 81 HG2 -0.01 0.24 0.07 -0.04 2.40 2.66 3d68A1 GLN 81 HG3 0.00 -0.09 0.00 -0.04 2.39 2.27 3d68A1 GLN 81 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 3d68A1 GLN 81 HE22 -0.02 0.05 0.03 -0.04 7.69 7.71 3d68A1 GLN 82 H -0.01 0.45 -0.18 -0.55 8.47 8.18 3d68A1 GLN 82 HA 0.03 -0.00 0.42 -0.75 4.36 4.04 3d68A1 GLN 82 HB2 0.01 0.11 0.25 -0.04 2.15 2.49 3d68A1 GLN 82 HB3 0.03 -0.08 0.04 -0.04 2.02 1.97 3d68A1 GLN 82 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 3d68A1 GLN 82 HG3 0.02 0.10 0.09 -0.04 2.39 2.56 3d68A1 GLN 82 HE21 0.03 -0.05 -0.05 -0.04 6.97 6.87 3d68A1 GLN 82 HE22 0.02 0.01 -0.06 -0.04 7.69 7.61 3d68A1 GLN 83 H -0.01 0.55 0.07 -0.55 8.47 8.54 3d68A1 GLN 83 HA 0.16 -0.09 0.44 -0.75 4.36 4.10 3d68A1 GLN 83 HB2 -0.12 0.21 0.17 -0.04 2.15 2.37 3d68A1 GLN 83 HB3 0.02 -0.03 -0.04 -0.04 2.02 1.93 3d68A1 GLN 83 HG2 0.09 -0.08 -0.04 -0.04 2.40 2.32 3d68A1 GLN 83 HG3 -0.05 0.03 -0.05 -0.04 2.39 2.28 3d68A1 GLN 83 HE21 -0.47 0.11 0.02 -0.04 6.97 6.59 3d68A1 GLN 83 HE22 -0.16 0.33 -0.31 -0.04 7.69 7.51 3d68A1 ILE 84 H -0.05 0.51 -0.40 -0.55 8.25 7.76 3d68A1 ILE 84 HA -0.33 -0.00 0.51 -0.75 4.18 3.60 3d68A1 ILE 84 HB -0.07 0.14 0.09 -0.04 1.89 2.02 3d68A1 ILE 84 HG12 -0.76 -0.08 0.03 -0.04 1.49 0.64 3d68A1 ILE 84 HG13 -0.36 -0.01 -0.03 -0.04 1.21 0.77 3d68A1 ILE 84 HG23 0.10 -0.04 -0.09 -0.04 0.93 0.87 3d68A1 ILE 84 HD13 -0.10 -0.00 -0.05 -0.04 0.88 0.69 3d68A1 SER 85 H 0.06 0.50 -0.12 -0.55 8.46 8.35 3d68A1 SER 85 HA 0.10 0.03 0.13 -0.75 4.49 4.00 3d68A1 SER 85 HB2 0.05 -0.09 0.08 -0.04 3.95 3.95 3d68A1 SER 85 HB3 0.04 0.22 0.20 -0.04 3.93 4.35 3d68A1 ASN 86 H 0.10 0.29 -0.00 -0.55 8.53 8.36 3d68A1 ASN 86 HA 0.08 0.04 0.50 -0.75 4.76 4.62 3d68A1 ASN 86 HB2 0.06 0.06 0.11 -0.04 2.88 3.06 3d68A1 ASN 86 HB3 0.05 -0.01 0.13 -0.04 2.79 2.92 3d68A1 ASN 86 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 3d68A1 ASN 86 HD22 0.03 0.04 0.03 -0.04 7.74 7.80 3d68A1 ASP 87 H 0.20 0.30 -0.58 -0.55 8.40 7.77 3d68A1 ASP 87 HA 0.18 0.35 0.36 -0.75 4.63 4.77 3d68A1 ASP 87 HB2 0.50 0.10 0.14 -0.04 2.71 3.42 3d68A1 ASP 87 HB3 0.21 0.01 0.11 -0.04 2.70 3.00 3d68A1 THR 88 H 0.12 0.09 -0.31 -0.55 8.28 7.63 3d68A1 THR 88 HA 0.10 0.24 0.76 -0.75 4.39 4.75 3d68A1 THR 88 HB 0.05 -0.09 -0.13 -0.04 4.32 4.11 3d68A1 THR 88 HG23 0.07 0.00 -0.02 -0.04 1.22 1.23 3d68A1 VAL 89 H 0.09 0.04 -0.15 -0.55 8.24 7.67 3d68A1 VAL 89 HA 0.05 -0.02 0.43 -0.75 4.13 3.84 3d68A1 VAL 89 HB 0.08 0.03 0.16 -0.04 2.12 2.35 3d68A1 VAL 89 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 3d68A1 VAL 89 HG23 0.06 -0.02 0.09 -0.04 0.95 1.03 3d68A1 SER 90 H 0.11 0.11 -0.08 -0.55 8.46 8.05 3d68A1 SER 90 HA 0.05 0.05 -0.04 -0.75 4.49 3.79 3d68A1 SER 90 HB2 0.08 -0.01 -0.06 -0.04 3.95 3.93 3d68A1 SER 90 HB3 0.06 -0.04 -0.02 -0.04 3.93 3.89 3d68A1 PRO 91 HA -0.09 0.09 0.36 -0.51 4.44 4.29 3d68A1 PRO 91 HB2 -0.11 0.11 0.02 -0.04 2.28 2.26 3d68A1 PRO 91 HB3 -0.07 0.03 0.13 -0.04 2.02 2.07 3d68A1 PRO 91 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.96 3d68A1 PRO 91 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 3d68A1 PRO 91 HD2 0.02 -0.02 0.13 -0.04 3.68 3.77 3d68A1 PRO 91 HD3 0.00 0.14 0.14 -0.04 3.65 3.89 3d68A1 ARG 92 H -0.31 0.10 0.17 -0.55 8.46 7.86 3d68A1 ARG 92 HA -1.21 0.05 0.46 -0.75 4.34 2.89 3d68A1 ARG 92 HB2 -0.55 0.02 0.16 -0.04 1.90 1.48 3d68A1 ARG 92 HB3 -1.09 0.01 -0.00 -0.04 1.80 0.68 3d68A1 ARG 92 HG2 -0.51 0.00 -0.08 -0.04 1.67 1.04 3d68A1 ARG 92 HG3 -0.48 -0.01 0.05 -0.04 1.67 1.18 3d68A1 ARG 92 HD2 -0.70 0.00 -0.01 -0.04 3.22 2.46 3d68A1 ARG 92 HD3 -0.14 0.01 -0.10 -0.04 3.22 2.95 3d68A1 ALA 93 H -1.32 0.12 0.10 -0.55 8.40 6.75 3d68A1 ALA 93 HA -0.20 0.01 0.26 -0.75 4.34 3.65 3d68A1 ALA 93 HB3 0.30 0.04 -0.05 -0.04 1.41 1.66 3d68A1 SER 94 H -0.16 0.36 -0.70 -0.55 8.46 7.42 3d68A1 SER 94 HA 0.04 0.15 0.55 -0.75 4.49 4.48 3d68A1 SER 94 HB2 0.04 -0.15 0.07 -0.04 3.95 3.87 3d68A1 SER 94 HB3 -0.01 0.11 0.01 -0.04 3.93 4.00 3d68A1 ALA 95 H 0.06 0.17 0.10 -0.55 8.40 8.19 3d68A1 ALA 95 HA 0.13 0.15 0.28 -0.75 4.34 4.14 3d68A1 ALA 95 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3d68A1 SER 96 H 0.11 0.08 -0.18 -0.55 8.46 7.91 3d68A1 SER 96 HA 0.13 0.12 0.24 -0.75 4.49 4.23 3d68A1 SER 96 HB2 0.07 0.04 0.01 -0.04 3.95 4.04 3d68A1 SER 96 HB3 0.08 -0.02 0.03 -0.04 3.93 3.97 3d68A1 TYR 97 H 0.18 0.13 -0.55 -0.55 8.29 7.50 3d68A1 TYR 97 HA 0.06 0.08 0.40 -0.75 4.56 4.34 3d68A1 TYR 97 HB2 -0.07 0.16 -0.14 -0.04 3.06 2.97 3d68A1 TYR 97 HB3 -0.20 0.13 -0.03 -0.04 2.98 2.83 3d68A1 TYR 97 HD2 -0.57 0.17 -0.29 -0.04 7.15 6.42 3d68A1 TYR 97 HE2 -0.64 0.03 -0.08 -0.04 6.85 6.12 3d68A1 TYR 98 H 0.26 0.37 -0.33 -0.55 8.29 8.04 3d68A1 TYR 98 HA 0.08 0.11 0.58 -0.75 4.56 4.58 3d68A1 TYR 98 HB2 0.06 0.14 -0.01 -0.04 3.06 3.21 3d68A1 TYR 98 HB3 0.18 -0.08 0.09 -0.04 2.98 3.13 3d68A1 TYR 98 HD2 0.02 0.03 -0.24 -0.04 7.15 6.92 3d68A1 TYR 98 HE2 0.17 0.12 -0.18 -0.04 6.85 6.91 3d68A1 GLU 99 H 0.15 0.29 -0.71 -0.55 8.60 7.79 3d68A1 GLU 99 HA 0.10 0.10 0.79 -0.75 4.29 4.52 3d68A1 GLU 99 HB2 0.08 0.07 0.11 -0.04 2.09 2.31 3d68A1 GLU 99 HB3 0.06 -0.06 0.18 -0.04 1.99 2.13 3d68A1 GLU 99 HG2 0.27 -0.03 -0.10 -0.04 2.34 2.44 3d68A1 GLU 99 HG3 0.25 0.12 -0.14 -0.04 2.34 2.53 3d68A1 GLN 100 H -0.13 0.39 -0.43 -0.55 8.47 7.75 3d68A1 GLN 100 HA -0.24 -0.01 0.56 -0.75 4.36 3.91 3d68A1 GLN 100 HB2 -0.28 0.13 -0.10 -0.04 2.15 1.87 3d68A1 GLN 100 HB3 -0.15 -0.04 -0.02 -0.04 2.02 1.77 3d68A1 GLN 100 HG2 -0.02 -0.08 -0.02 -0.04 2.40 2.24 3d68A1 GLN 100 HG3 -0.02 0.05 -0.68 -0.04 2.39 1.69 3d68A1 GLN 100 HE21 0.06 -0.13 -0.03 -0.04 6.97 6.82 3d68A1 GLN 100 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 3d68A1 TYR 101 H -0.05 0.10 0.11 -0.55 8.29 7.91 3d68A1 TYR 101 HA -0.15 0.07 0.58 -0.75 4.56 4.31 3d68A1 TYR 101 HB2 0.16 0.16 0.10 -0.04 3.06 3.45 3d68A1 TYR 101 HB3 0.21 -0.00 0.01 -0.04 2.98 3.16 3d68A1 TYR 101 HD2 0.19 0.04 0.00 -0.04 7.15 7.34 3d68A1 TYR 101 HE2 0.16 -0.02 -0.29 -0.04 6.85 6.67 3d68A1 HIS 102 H 0.07 0.17 0.17 -0.55 8.41 8.27 3d68A1 HIS 102 HA -0.03 0.18 0.90 -0.75 4.63 4.93 3d68A1 HIS 102 HB2 -0.23 -0.06 -0.09 -0.04 3.26 2.84 3d68A1 HIS 102 HB3 -0.21 -0.10 0.00 -0.04 3.20 2.85 3d68A1 HIS 102 HD2 -0.53 -0.10 -0.07 -0.04 6.97 6.22 3d68A1 HIS 102 HE1 -0.45 -0.02 -0.10 -0.04 7.75 7.14 3d68A1 SER 103 H -0.50 0.14 0.15 -0.55 8.46 7.70 3d68A1 SER 103 HA -2.13 0.17 0.33 -0.75 4.49 2.11 3d68A1 SER 103 HB2 -0.75 -0.07 0.09 -0.04 3.95 3.18 3d68A1 SER 103 HB3 -1.57 0.19 0.10 -0.04 3.93 2.60 3d68A1 LEU 104 H -0.55 0.23 0.13 -0.55 8.37 7.63 3d68A1 LEU 104 HA -0.26 0.10 0.38 -0.75 4.35 3.82 3d68A1 LEU 104 HB2 -0.07 0.06 0.11 -0.04 1.64 1.70 3d68A1 LEU 104 HB3 -0.24 -0.02 0.13 -0.04 1.64 1.47 3d68A1 LEU 104 HG -0.37 0.01 -0.22 -0.04 1.64 1.03 3d68A1 LEU 104 HD13 -0.48 0.01 0.03 -0.04 0.93 0.44 3d68A1 LEU 104 HD23 -0.40 0.02 -0.05 -0.04 0.89 0.42 3d68A1 ASN 105 H -0.23 0.10 -0.21 -0.55 8.53 7.64 3d68A1 ASN 105 HA 0.09 0.07 0.37 -0.75 4.76 4.54 3d68A1 ASN 105 HB2 -0.09 -0.02 0.07 -0.04 2.88 2.81 3d68A1 ASN 105 HB3 -0.00 0.08 -0.02 -0.04 2.79 2.80 3d68A1 ASN 105 HD21 0.09 0.04 -0.01 -0.04 7.03 7.11 3d68A1 ASN 105 HD22 0.10 0.01 0.03 -0.04 7.74 7.84 3d68A1 GLU 106 H -0.17 0.06 -0.21 -0.55 8.60 7.73 3d68A1 GLU 106 HA -0.00 0.07 0.41 -0.75 4.29 4.02 3d68A1 GLU 106 HB2 -0.06 -0.00 0.06 -0.04 2.09 2.04 3d68A1 GLU 106 HB3 -0.12 -0.05 0.10 -0.04 1.99 1.88 3d68A1 GLU 106 HG2 -0.15 0.20 -0.02 -0.04 2.34 2.33 3d68A1 GLU 106 HG3 -0.10 -0.03 -0.21 -0.04 2.34 1.96 3d68A1 ILE 107 H -0.13 0.55 -0.25 -0.55 8.25 7.87 3d68A1 ILE 107 HA 0.06 0.03 0.33 -0.75 4.18 3.84 3d68A1 ILE 107 HB -0.24 0.07 0.10 -0.04 1.89 1.77 3d68A1 ILE 107 HG12 -0.22 -0.01 -0.09 -0.04 1.49 1.13 3d68A1 ILE 107 HG13 -0.15 0.05 -0.21 -0.04 1.21 0.85 3d68A1 ILE 107 HG23 -0.08 -0.02 -0.17 -0.04 0.93 0.63 3d68A1 ILE 107 HD13 -0.28 -0.02 -0.15 -0.04 0.88 0.38 3d68A1 TYR 108 H -0.02 0.62 -0.01 -0.55 8.29 8.33 3d68A1 TYR 108 HA 0.15 0.00 0.45 -0.75 4.56 4.41 3d68A1 TYR 108 HB2 0.04 0.11 0.18 -0.04 3.06 3.34 3d68A1 TYR 108 HB3 0.10 -0.00 -0.01 -0.04 2.98 3.03 3d68A1 TYR 108 HD2 0.14 -0.03 -0.01 -0.04 7.15 7.21 3d68A1 TYR 108 HE2 -0.03 0.00 0.01 -0.04 6.85 6.80 3d68A1 SER 109 H 0.17 0.50 -0.23 -0.55 8.46 8.35 3d68A1 SER 109 HA 0.10 0.03 0.50 -0.75 4.49 4.36 3d68A1 SER 109 HB2 0.05 -0.04 0.10 -0.04 3.95 4.01 3d68A1 SER 109 HB3 0.08 0.06 0.11 -0.04 3.93 4.14 3d68A1 TRP 110 H 0.29 0.50 -0.14 -0.55 7.97 8.08 3d68A1 TRP 110 HA 0.04 0.00 0.62 -0.75 4.62 4.52 3d68A1 TRP 110 HB2 0.02 0.01 0.05 -0.04 3.23 3.27 3d68A1 TRP 110 HB3 0.04 0.06 0.16 -0.04 3.23 3.44 3d68A1 TRP 110 HD1 -0.32 -0.09 0.00 -0.04 7.22 6.77 3d68A1 TRP 110 HE1 0.14 0.03 -0.04 -0.04 10.20 10.29 3d68A1 TRP 110 HE3 0.05 0.10 -0.18 -0.04 7.59 7.52 3d68A1 TRP 110 HZ2 0.22 0.05 -0.07 -0.04 7.44 7.60 3d68A1 TRP 110 HZ3 0.05 -0.03 -0.10 -0.04 7.13 7.00 3d68A1 TRP 110 HH2 0.07 0.02 -0.07 -0.04 7.19 7.16 3d68A1 ILE 111 H 0.38 0.78 -0.00 -0.55 8.25 8.86 3d68A1 ILE 111 HA -0.19 -0.01 0.32 -0.75 4.18 3.54 3d68A1 ILE 111 HB 0.18 0.11 0.17 -0.04 1.89 2.32 3d68A1 ILE 111 HG12 0.25 -0.03 -0.04 -0.04 1.49 1.64 3d68A1 ILE 111 HG13 0.62 0.01 -0.01 -0.04 1.21 1.79 3d68A1 ILE 111 HG23 -0.18 -0.02 -0.16 -0.04 0.93 0.52 3d68A1 ILE 111 HD13 0.28 -0.04 -0.10 -0.04 0.88 0.98 3d68A1 GLU 112 H 0.03 0.41 -0.37 -0.55 8.60 8.13 3d68A1 GLU 112 HA -0.11 0.01 0.35 -0.75 4.29 3.78 3d68A1 GLU 112 HB2 0.02 0.12 0.18 -0.04 2.09 2.37 3d68A1 GLU 112 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 3d68A1 GLU 112 HG2 0.02 0.16 0.06 -0.04 2.34 2.53 3d68A1 GLU 112 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 3d68A1 PHE 113 H 0.05 0.53 -0.03 -0.55 8.34 8.33 3d68A1 PHE 113 HA -0.16 -0.00 0.28 -0.75 4.62 3.98 3d68A1 PHE 113 HB2 -0.14 0.04 0.15 -0.04 3.15 3.16 3d68A1 PHE 113 HB3 -0.30 -0.00 0.20 -0.04 3.06 2.91 3d68A1 PHE 113 HD2 -0.22 -0.03 -0.08 -0.04 7.28 6.91 3d68A1 PHE 113 HE2 -0.13 0.02 -0.13 -0.04 7.38 7.10 3d68A1 PHE 113 HZ -0.12 0.02 -0.08 -0.04 7.32 7.10 3d68A1 ILE 114 H -0.50 0.61 -0.06 -0.55 8.25 7.75 3d68A1 ILE 114 HA -0.50 0.05 0.41 -0.75 4.18 3.39 3d68A1 ILE 114 HB -1.36 -0.01 0.03 -0.04 1.89 0.52 3d68A1 ILE 114 HG12 -0.38 -0.03 -0.10 -0.04 1.49 0.95 3d68A1 ILE 114 HG13 -0.25 -0.00 -0.04 -0.04 1.21 0.89 3d68A1 ILE 114 HG23 -0.89 0.03 -0.19 -0.04 0.93 -0.17 3d68A1 ILE 114 HD13 -0.09 0.00 -0.04 -0.04 0.88 0.72 3d68A1 THR 115 H -0.33 0.55 -0.27 -0.55 8.28 7.69 3d68A1 THR 115 HA -0.18 0.03 0.43 -0.75 4.39 3.92 3d68A1 THR 115 HB -0.20 0.51 0.20 -0.04 4.32 4.78 3d68A1 THR 115 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 3d68A1 GLU 116 H -0.26 0.41 -0.29 -0.55 8.60 7.91 3d68A1 GLU 116 HA -0.16 0.08 0.67 -0.75 4.29 4.13 3d68A1 GLU 116 HB2 -0.21 0.12 0.04 -0.04 2.09 2.00 3d68A1 GLU 116 HB3 -0.17 -0.06 0.03 -0.04 1.99 1.76 3d68A1 GLU 116 HG2 -0.10 -0.04 0.01 -0.04 2.34 2.17 3d68A1 GLU 116 HG3 -0.12 0.02 -0.06 -0.04 2.34 2.14 3d68A1 ARG 117 H -0.38 0.19 -0.28 -0.55 8.46 7.44 3d68A1 ARG 117 HA -0.43 0.09 0.70 -0.75 4.34 3.94 3d68A1 ARG 117 HB2 -0.92 0.15 0.08 -0.04 1.90 1.16 3d68A1 ARG 117 HB3 -0.55 0.03 0.04 -0.04 1.80 1.28 3d68A1 ARG 117 HG2 -0.78 0.00 0.08 -0.04 1.67 0.94 3d68A1 ARG 117 HG3 -0.58 -0.05 0.03 -0.04 1.67 1.04 3d68A1 ARG 117 HD2 -0.62 -0.05 -0.08 -0.04 3.22 2.44 3d68A1 ARG 117 HD3 -0.27 0.01 -0.07 -0.04 3.22 2.85 3d68A1 HIS 118 H -0.19 0.22 -0.28 -0.55 8.41 7.61 3d68A1 HIS 118 HA -0.17 0.15 0.76 -0.75 4.63 4.62 3d68A1 HIS 118 HB2 -0.21 0.04 0.16 -0.04 3.26 3.21 3d68A1 HIS 118 HB3 -0.18 -0.06 0.17 -0.04 3.20 3.09 3d68A1 HIS 118 HD2 -0.30 -0.01 -0.07 -0.04 6.97 6.54 3d68A1 HIS 118 HE1 -0.17 0.03 -0.05 -0.04 7.75 7.52 3d68A1 PRO 119 HA -0.07 0.20 0.51 -0.51 4.44 4.57 3d68A1 PRO 119 HB2 -0.06 -0.01 -0.02 -0.04 2.28 2.15 3d68A1 PRO 119 HB3 -0.09 0.09 0.13 -0.04 2.02 2.11 3d68A1 PRO 119 HG2 -0.09 -0.04 -0.01 -0.04 2.03 1.85 3d68A1 PRO 119 HG3 -0.10 0.07 -0.01 -0.04 2.03 1.95 3d68A1 PRO 119 HD2 -0.16 0.18 -0.27 -0.04 3.68 3.38 3d68A1 PRO 119 HD3 -0.17 0.15 -0.50 -0.04 3.65 3.09 3d68A1 ASP 120 H -0.07 0.10 -0.24 -0.55 8.40 7.65 3d68A1 ASP 120 HA -0.05 0.11 0.57 -0.75 4.63 4.51 3d68A1 ASP 120 HB2 -0.06 -0.01 0.11 -0.04 2.71 2.71 3d68A1 ASP 120 HB3 -0.05 -0.02 0.07 -0.04 2.70 2.65 3d68A1 MET 121 H -0.07 0.22 -0.46 -0.55 8.47 7.62 3d68A1 MET 121 HA -0.13 0.17 0.77 -0.75 4.52 4.58 3d68A1 MET 121 HB2 -0.11 0.04 0.05 -0.04 2.15 2.08 3d68A1 MET 121 HB3 -0.17 -0.06 -0.09 -0.04 2.03 1.67 3d68A1 MET 121 HG2 -0.35 0.16 -0.07 -0.04 2.63 2.32 3d68A1 MET 121 HG3 -0.22 -0.10 -0.29 -0.04 2.56 1.90 3d68A1 MET 121 HE3 -0.22 -0.01 -0.13 -0.04 2.10 1.70 3d68A1 LEU 122 H -0.07 0.50 0.29 -0.55 8.37 8.54 3d68A1 LEU 122 HA -0.03 0.41 0.95 -0.75 4.35 4.93 3d68A1 LEU 122 HB2 -0.09 0.04 0.03 -0.04 1.64 1.58 3d68A1 LEU 122 HB3 -0.07 -0.12 0.06 -0.04 1.64 1.47 3d68A1 LEU 122 HG -0.11 0.09 0.05 -0.04 1.64 1.63 3d68A1 LEU 122 HD13 -0.18 -0.02 -0.18 -0.04 0.93 0.51 3d68A1 LEU 122 HD23 -0.09 -0.02 -0.15 -0.04 0.89 0.59 3d68A1 THR 123 H 0.01 0.26 0.25 -0.55 8.28 8.25 3d68A1 THR 123 HA -0.01 0.09 0.54 -0.75 4.39 4.27 3d68A1 THR 123 HB 0.08 -0.10 0.06 -0.04 4.32 4.32 3d68A1 THR 123 HG23 0.07 -0.00 -0.13 -0.04 1.22 1.12 3d68A1 LYS 124 H -0.01 0.16 0.16 -0.55 8.42 8.17 3d68A1 LYS 124 HA 0.03 0.13 0.64 -0.75 4.32 4.36 3d68A1 LYS 124 HB2 -0.12 0.04 0.06 -0.04 1.87 1.81 3d68A1 LYS 124 HB3 -0.05 0.01 0.10 -0.04 1.79 1.82 3d68A1 LYS 124 HG2 -0.03 -0.06 -0.20 -0.04 1.46 1.12 3d68A1 LYS 124 HG3 -0.25 -0.04 -0.05 -0.04 1.46 1.07 3d68A1 LYS 124 HD2 -1.46 -0.05 -0.09 -0.04 1.69 0.05 3d68A1 LYS 124 HD3 -0.44 0.05 -0.11 -0.04 1.68 1.14 3d68A1 LYS 124 HE2 -0.13 0.05 -0.04 -0.04 2.99 2.83 3d68A1 LYS 124 HE3 -0.08 -0.03 -0.06 -0.04 2.99 2.77 3d68A1 ILE 125 H 0.17 0.18 0.17 -0.55 8.25 8.22 3d68A1 ILE 125 HA 0.18 0.18 0.93 -0.75 4.18 4.72 3d68A1 ILE 125 HB 0.09 -0.07 0.20 -0.04 1.89 2.07 3d68A1 ILE 125 HG12 0.18 0.05 -0.15 -0.04 1.49 1.53 3d68A1 ILE 125 HG13 0.16 0.04 -0.55 -0.04 1.21 0.81 3d68A1 ILE 125 HG23 0.19 0.01 -0.17 -0.04 0.93 0.92 3d68A1 ILE 125 HD13 0.31 -0.02 -0.10 -0.04 0.88 1.03 3d68A1 HIS 126 H 0.35 0.16 0.07 -0.55 8.41 8.44 3d68A1 HIS 126 HA 0.08 0.18 0.70 -0.75 4.63 4.84 3d68A1 HIS 126 HB2 0.18 -0.01 0.12 -0.04 3.26 3.52 3d68A1 HIS 126 HB3 0.11 0.03 0.18 -0.04 3.20 3.47 3d68A1 HIS 126 HD2 -0.21 -0.06 0.03 -0.04 6.97 6.70 3d68A1 HIS 126 HE1 0.01 -0.01 -0.13 -0.04 7.75 7.58 3d68A1 ILE 127 H -0.18 0.47 0.38 -0.55 8.25 8.37 3d68A1 ILE 127 HA 0.04 0.24 0.92 -0.75 4.18 4.62 3d68A1 ILE 127 HB 0.07 0.06 0.14 -0.04 1.89 2.12 3d68A1 ILE 127 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 3d68A1 ILE 127 HG13 -0.04 -0.05 -0.25 -0.04 1.21 0.83 3d68A1 ILE 127 HG23 -0.11 0.06 -0.09 -0.04 0.93 0.74 3d68A1 ILE 127 HD13 0.12 -0.01 -0.31 -0.04 0.88 0.64 3d68A1 GLY 128 H -0.84 0.20 0.19 -0.55 8.43 7.44 3d68A1 GLY 128 HA2 -0.13 0.08 0.29 -0.51 4.01 3.74 3d68A1 GLY 128 HA3 -0.10 0.11 0.59 -0.51 4.01 4.09 3d68A1 SER 129 H -0.01 0.24 0.20 -0.55 8.46 8.34 3d68A1 SER 129 HA 0.02 0.22 1.07 -0.75 4.49 5.05 3d68A1 SER 129 HB2 0.03 0.00 0.09 -0.04 3.95 4.02 3d68A1 SER 129 HB3 0.02 -0.00 0.01 -0.04 3.93 3.92 3d68A1 SER 130 H 0.09 0.75 0.23 -0.55 8.46 8.98 3d68A1 SER 130 HA 0.11 0.06 0.58 -0.75 4.49 4.49 3d68A1 SER 130 HB2 0.20 -0.20 0.26 -0.04 3.95 4.17 3d68A1 SER 130 HB3 0.19 0.15 0.14 -0.04 3.93 4.37 3d68A1 PHE 131 H 0.26 0.01 0.22 -0.55 8.34 8.29 3d68A1 PHE 131 HA 0.01 0.23 0.64 -0.75 4.62 4.75 3d68A1 PHE 131 HB2 0.03 -0.09 0.19 -0.04 3.15 3.24 3d68A1 PHE 131 HB3 0.03 -0.10 0.09 -0.04 3.06 3.04 3d68A1 PHE 131 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.18 3d68A1 PHE 131 HE2 -0.13 0.06 0.08 -0.04 7.38 7.36 3d68A1 PHE 131 HZ -0.10 0.13 0.13 -0.04 7.32 7.44 3d68A1 GLU 132 H 0.19 -0.08 -0.01 -0.55 8.60 8.16 3d68A1 GLU 132 HA -0.08 0.24 0.53 -0.75 4.29 4.23 3d68A1 GLU 132 HB2 0.03 -0.14 0.05 -0.04 2.09 1.98 3d68A1 GLU 132 HB3 -0.16 0.11 0.11 -0.04 1.99 2.02 3d68A1 GLU 132 HG2 0.13 0.13 0.01 -0.04 2.34 2.57 3d68A1 GLU 132 HG3 0.26 -0.15 0.01 -0.04 2.34 2.41 3d68A1 LYS 133 H -0.02 -0.06 -1.03 -0.55 8.42 6.75 3d68A1 LYS 133 HA -0.03 0.09 0.16 -0.75 4.32 3.78 3d68A1 LYS 133 HB2 -0.14 0.16 -0.30 -0.04 1.87 1.55 3d68A1 LYS 133 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 3d68A1 LYS 133 HG2 -0.10 0.10 -0.09 -0.04 1.46 1.33 3d68A1 LYS 133 HG3 -0.17 0.11 -0.29 -0.04 1.46 1.06 3d68A1 LYS 133 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.52 3d68A1 LYS 133 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.51 3d68A1 LYS 133 HE2 -0.17 0.03 -0.02 -0.04 2.99 2.79 3d68A1 LYS 133 HE3 -0.12 0.01 -0.08 -0.04 2.99 2.76 3d68A1 TYR 134 H -0.02 -0.19 -0.34 -0.55 8.29 7.20 3d68A1 TYR 134 HA 0.02 0.25 0.73 -0.75 4.56 4.81 3d68A1 TYR 134 HB2 0.15 -0.23 -0.01 -0.04 3.06 2.93 3d68A1 TYR 134 HB3 0.26 0.15 0.02 -0.04 2.98 3.36 3d68A1 TYR 134 HD2 0.10 -0.06 -0.02 -0.04 7.15 7.12 3d68A1 TYR 134 HE2 0.09 0.01 -0.03 -0.04 6.85 6.87 3d68A1 PRO 135 HA -0.02 0.19 0.67 -0.51 4.44 4.78 3d68A1 PRO 135 HB2 -0.81 0.03 -0.08 -0.04 2.28 1.38 3d68A1 PRO 135 HB3 -0.10 0.07 0.07 -0.04 2.02 2.02 3d68A1 PRO 135 HG2 -0.48 -0.01 0.11 -0.04 2.03 1.61 3d68A1 PRO 135 HG3 -0.24 0.08 0.07 -0.04 2.03 1.90 3d68A1 PRO 135 HD2 0.02 0.03 0.21 -0.04 3.68 3.89 3d68A1 PRO 135 HD3 0.00 0.23 0.20 -0.04 3.65 4.04 3d68A1 LEU 136 H -0.19 0.67 0.31 -0.55 8.37 8.61 3d68A1 LEU 136 HA 0.03 0.13 0.76 -0.75 4.35 4.52 3d68A1 LEU 136 HB2 -0.10 -0.09 0.06 -0.04 1.64 1.47 3d68A1 LEU 136 HB3 0.02 0.06 -0.02 -0.04 1.64 1.67 3d68A1 LEU 136 HG -0.00 -0.01 -0.28 -0.04 1.64 1.31 3d68A1 LEU 136 HD13 0.01 -0.01 -0.31 -0.04 0.93 0.57 3d68A1 LEU 136 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.89 3d68A1 TYR 137 H 0.18 0.20 0.14 -0.55 8.29 8.26 3d68A1 TYR 137 HA 0.07 0.24 0.93 -0.75 4.56 5.05 3d68A1 TYR 137 HB2 0.16 -0.03 0.02 -0.04 3.06 3.18 3d68A1 TYR 137 HB3 0.11 0.03 -0.14 -0.04 2.98 2.95 3d68A1 TYR 137 HD2 0.27 -0.02 -0.15 -0.04 7.15 7.20 3d68A1 TYR 137 HE2 0.05 0.00 -0.05 -0.04 6.85 6.82 3d68A1 VAL 138 H 0.15 0.62 0.25 -0.55 8.24 8.72 3d68A1 VAL 138 HA 0.03 0.15 0.94 -0.75 4.13 4.49 3d68A1 VAL 138 HB -0.11 0.09 0.10 -0.04 2.12 2.16 3d68A1 VAL 138 HG13 -0.05 0.01 -0.31 -0.04 0.97 0.57 3d68A1 VAL 138 HG23 -0.04 -0.03 -0.18 -0.04 0.95 0.65 3d68A1 LEU 139 H 0.06 0.64 0.31 -0.55 8.37 8.83 3d68A1 LEU 139 HA 0.09 0.32 1.01 -0.75 4.35 5.02 3d68A1 LEU 139 HB2 0.10 -0.04 0.17 -0.04 1.64 1.83 3d68A1 LEU 139 HB3 0.06 0.07 -0.03 -0.04 1.64 1.70 3d68A1 LEU 139 HG 0.14 -0.04 -0.03 -0.04 1.64 1.68 3d68A1 LEU 139 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.94 3d68A1 LEU 139 HD23 0.04 -0.02 -0.33 -0.04 0.89 0.54 3d68A1 LYS 140 H 0.13 0.56 0.34 -0.55 8.42 8.90 3d68A1 LYS 140 HA 0.06 0.18 0.86 -0.75 4.32 4.66 3d68A1 LYS 140 HB2 0.28 -0.03 0.10 -0.04 1.87 2.18 3d68A1 LYS 140 HB3 0.10 -0.03 0.11 -0.04 1.79 1.93 3d68A1 LYS 140 HG2 -0.05 0.07 -0.23 -0.04 1.46 1.21 3d68A1 LYS 140 HG3 -0.26 -0.01 -0.01 -0.04 1.46 1.14 3d68A1 LYS 140 HD2 0.26 -0.03 -0.06 -0.04 1.69 1.81 3d68A1 LYS 140 HD3 0.08 0.01 -0.12 -0.04 1.68 1.62 3d68A1 LYS 140 HE2 -0.04 0.04 -0.09 -0.04 2.99 2.85 3d68A1 LYS 140 HE3 0.16 -0.02 -0.07 -0.04 2.99 3.02 3d68A1 VAL 141 H 0.03 0.85 0.50 -0.55 8.24 9.06 3d68A1 VAL 141 HA 0.01 0.31 1.04 -0.75 4.13 4.73 3d68A1 VAL 141 HB 0.22 -0.10 0.15 -0.04 2.12 2.34 3d68A1 VAL 141 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.89 3d68A1 VAL 141 HG23 0.09 0.00 -0.14 -0.04 0.95 0.87 3d68A1 SER 142 H -0.04 0.59 0.25 -0.55 8.46 8.72 3d68A1 SER 142 HA 0.02 0.20 0.65 -0.75 4.49 4.60 3d68A1 SER 142 HB2 -0.02 -0.16 0.20 -0.04 3.95 3.93 3d68A1 SER 142 HB3 -0.04 0.02 -0.27 -0.04 3.93 3.60 3d68A1 GLY 143 H -0.01 0.00 0.16 -0.55 8.43 8.03 3d68A1 GLY 143 HA2 -0.02 -0.23 0.28 -0.51 4.01 3.53 3d68A1 GLY 143 HA3 -0.09 0.33 0.17 -0.51 4.01 3.91 3d68A1 LYS 144 H 0.10 0.10 0.15 -0.55 8.42 8.21 3d68A1 LYS 144 HA -0.05 0.22 0.39 -0.75 4.32 4.12 3d68A1 LYS 144 HB2 0.07 -0.02 0.09 -0.04 1.87 1.97 3d68A1 LYS 144 HB3 -0.00 0.01 0.15 -0.04 1.79 1.90 3d68A1 LYS 144 HG2 -0.10 0.10 0.03 -0.04 1.46 1.46 3d68A1 LYS 144 HG3 -0.27 0.04 -0.04 -0.04 1.46 1.14 3d68A1 LYS 144 HD2 0.13 -0.04 -0.00 -0.04 1.69 1.74 3d68A1 LYS 144 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 3d68A1 LYS 144 HE2 -0.10 -0.02 -0.08 -0.04 2.99 2.75 3d68A1 LYS 144 HE3 -0.37 0.04 -0.08 -0.04 2.99 2.53 3d68A1 GLU 145 H 0.06 0.16 -0.21 -0.55 8.60 8.06 3d68A1 GLU 145 HA 0.03 0.12 0.60 -0.75 4.29 4.29 3d68A1 GLU 145 HB2 0.04 0.05 0.00 -0.04 2.09 2.14 3d68A1 GLU 145 HB3 0.03 0.04 -0.03 -0.04 1.99 1.99 3d68A1 GLU 145 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.32 3d68A1 GLU 145 HG3 0.09 -0.03 0.01 -0.04 2.34 2.37 3d68A1 GLN 146 H 0.01 -0.04 -0.10 -0.55 8.47 7.80 3d68A1 GLN 146 HA 0.01 -0.06 0.30 -0.75 4.36 3.85 3d68A1 GLN 146 HB2 0.00 0.12 -0.24 -0.04 2.15 2.00 3d68A1 GLN 146 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 3d68A1 GLN 146 HG2 -0.01 -0.10 -0.05 -0.04 2.40 2.20 3d68A1 GLN 146 HG3 -0.01 0.07 -0.08 -0.04 2.39 2.33 3d68A1 GLN 146 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.86 3d68A1 GLN 146 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 3d68A1 THR 147 H 0.01 0.09 -0.16 -0.55 8.28 7.67 3d68A1 THR 147 HA 0.01 0.08 0.76 -0.75 4.39 4.49 3d68A1 THR 147 HB 0.01 0.22 -0.27 -0.04 4.32 4.25 3d68A1 THR 147 HG23 0.02 -0.04 -0.23 -0.04 1.22 0.93 3d68A1 ALA 148 H 0.02 0.10 0.04 -0.55 8.40 8.01 3d68A1 ALA 148 HA 0.02 -0.01 0.33 -0.75 4.34 3.92 3d68A1 ALA 148 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 3d68A1 LYS 149 H 0.01 0.07 0.01 -0.55 8.42 7.96 3d68A1 LYS 149 HA -0.01 0.22 0.98 -0.75 4.32 4.76 3d68A1 LYS 149 HB2 -0.02 -0.15 -0.09 -0.04 1.87 1.58 3d68A1 LYS 149 HB3 -0.04 0.16 -0.16 -0.04 1.79 1.71 3d68A1 LYS 149 HG2 -0.02 0.14 -0.17 -0.04 1.46 1.38 3d68A1 LYS 149 HG3 -0.00 -0.03 -0.66 -0.04 1.46 0.72 3d68A1 LYS 149 HD2 -0.01 -0.27 -0.18 -0.04 1.69 1.19 3d68A1 LYS 149 HD3 -0.02 0.10 -0.40 -0.04 1.68 1.32 3d68A1 LYS 149 HE2 0.02 -0.22 -0.09 -0.04 2.99 2.65 3d68A1 LYS 149 HE3 0.00 0.47 0.02 -0.04 2.99 3.45 3d68A1 ASN 150 H -0.02 0.16 0.17 -0.55 8.53 8.30 3d68A1 ASN 150 HA 0.01 0.11 0.60 -0.75 4.76 4.73 3d68A1 ASN 150 HB2 -0.05 0.00 0.11 -0.04 2.88 2.89 3d68A1 ASN 150 HB3 -0.01 0.05 0.20 -0.04 2.79 2.98 3d68A1 ASN 150 HD21 -0.01 -0.00 0.06 -0.04 7.03 7.03 3d68A1 ASN 150 HD22 -0.03 0.05 0.06 -0.04 7.74 7.77 3d68A1 ALA 151 H 0.05 0.72 0.35 -0.55 8.40 8.97 3d68A1 ALA 151 HA -0.14 0.21 0.82 -0.75 4.34 4.48 3d68A1 ALA 151 HB3 0.11 -0.02 -0.15 -0.04 1.41 1.31 3d68A1 ILE 152 H -0.19 0.62 0.40 -0.55 8.25 8.52 3d68A1 ILE 152 HA 0.16 0.03 0.98 -0.75 4.18 4.59 3d68A1 ILE 152 HB -0.39 0.04 0.12 -0.04 1.89 1.62 3d68A1 ILE 152 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 3d68A1 ILE 152 HG13 -0.20 0.00 -0.35 -0.04 1.21 0.62 3d68A1 ILE 152 HG23 0.20 -0.02 -0.12 -0.04 0.93 0.95 3d68A1 ILE 152 HD13 -0.20 0.02 -0.05 -0.04 0.88 0.61 3d68A1 TRP 153 H 0.44 0.67 0.37 -0.55 7.97 8.90 3d68A1 TRP 153 HA 0.30 0.28 1.16 -0.75 4.62 5.60 3d68A1 TRP 153 HB2 0.34 0.02 0.05 -0.04 3.23 3.60 3d68A1 TRP 153 HB3 0.28 0.01 0.26 -0.04 3.23 3.74 3d68A1 TRP 153 HD1 -0.36 -0.17 -0.28 -0.04 7.22 6.37 3d68A1 TRP 153 HE1 0.13 -0.13 -0.16 -0.04 10.20 10.00 3d68A1 TRP 153 HE3 0.38 0.04 -0.04 -0.04 7.59 7.92 3d68A1 TRP 153 HZ2 0.18 -0.10 -0.08 -0.04 7.44 7.39 3d68A1 TRP 153 HZ3 -0.35 0.04 -0.12 -0.04 7.13 6.65 3d68A1 TRP 153 HH2 -0.02 -0.01 -0.10 -0.04 7.19 7.01 3d68A1 ILE 154 H -0.60 0.83 0.44 -0.55 8.25 8.37 3d68A1 ILE 154 HA -0.18 0.32 1.10 -0.75 4.18 4.67 3d68A1 ILE 154 HB -0.25 -0.04 0.12 -0.04 1.89 1.68 3d68A1 ILE 154 HG12 -0.03 0.03 -0.12 -0.04 1.49 1.33 3d68A1 ILE 154 HG13 0.08 -0.02 -0.49 -0.04 1.21 0.73 3d68A1 ILE 154 HG23 -0.13 -0.02 -0.19 -0.04 0.93 0.55 3d68A1 ILE 154 HD13 -0.45 0.00 -0.13 -0.04 0.88 0.26 3d68A1 ASP 155 H -0.17 0.47 0.45 -0.55 8.40 8.60 3d68A1 ASP 155 HA -0.25 0.20 1.20 -0.75 4.63 5.02 3d68A1 ASP 155 HB2 0.15 0.02 0.10 -0.04 2.71 2.95 3d68A1 ASP 155 HB3 0.35 0.04 0.01 -0.04 2.70 3.05 3d68A1 CYS 156 H -0.06 0.76 0.29 -0.55 8.50 8.95 3d68A1 CYS 156 HA -0.05 0.14 0.86 -0.75 4.58 4.78 3d68A1 CYS 156 HB2 -0.03 0.23 0.09 -0.04 2.97 3.21 3d68A1 CYS 156 HB3 0.01 -0.13 -0.39 -0.04 2.97 2.42 3d68A1 GLY 157 H -0.02 0.20 0.14 -0.55 8.43 8.21 3d68A1 GLY 157 HA2 0.05 0.18 0.29 -0.51 4.01 4.02 3d68A1 GLY 157 HA3 -0.05 0.08 0.34 -0.51 4.01 3.87 3d68A1 ILE 158 H -0.08 0.20 -0.17 -0.55 8.25 7.65 3d68A1 ILE 158 HA 0.03 -0.01 0.51 -0.75 4.18 3.95 3d68A1 ILE 158 HB -0.08 0.09 0.08 -0.04 1.89 1.93 3d68A1 ILE 158 HG12 0.16 -0.05 -0.02 -0.04 1.49 1.54 3d68A1 ILE 158 HG13 0.11 0.03 -0.09 -0.04 1.21 1.21 3d68A1 ILE 158 HG23 -0.44 -0.01 -0.16 -0.04 0.93 0.28 3d68A1 ILE 158 HD13 0.28 0.01 -0.06 -0.04 0.88 1.07 3d68A1 HIS 159 H 0.09 0.09 -0.11 -0.55 8.41 7.93 3d68A1 HIS 159 HA 0.12 0.33 0.87 -0.75 4.63 5.19 3d68A1 HIS 159 HB2 0.15 -0.05 0.16 -0.04 3.26 3.49 3d68A1 HIS 159 HB3 0.02 0.06 0.06 -0.04 3.20 3.30 3d68A1 HIS 159 HD2 0.05 0.14 -0.01 -0.04 6.97 7.10 3d68A1 HIS 159 HE1 0.06 0.04 -0.04 -0.04 7.75 7.75 3d68A1 ALA 160 H 0.25 0.49 0.12 -0.55 8.40 8.71 3d68A1 ALA 160 HA 0.41 -0.06 0.11 -0.75 4.34 4.04 3d68A1 ALA 160 HB3 0.43 0.06 -0.34 -0.04 1.41 1.52 3d68A1 ARG 161 H 0.03 0.11 -0.05 -0.55 8.46 7.99 3d68A1 ARG 161 HA 0.08 0.18 0.33 -0.75 4.34 4.18 3d68A1 ARG 161 HB2 -0.50 0.02 0.19 -0.04 1.90 1.56 3d68A1 ARG 161 HB3 -0.19 0.24 -0.05 -0.04 1.80 1.75 3d68A1 ARG 161 HG2 -0.67 -0.12 -0.13 -0.04 1.67 0.70 3d68A1 ARG 161 HG3 -2.17 -0.10 -0.15 -0.04 1.67 -0.79 3d68A1 ARG 161 HD2 -0.49 -0.01 -0.10 -0.04 3.22 2.58 3d68A1 ARG 161 HD3 -0.30 0.09 -0.46 -0.04 3.22 2.51 3d68A1 GLU 162 H 0.18 0.47 -0.46 -0.55 8.60 8.24 3d68A1 GLU 162 HA 0.10 0.15 0.69 -0.75 4.29 4.49 3d68A1 GLU 162 HB2 0.22 0.08 0.22 -0.04 2.09 2.56 3d68A1 GLU 162 HB3 0.22 -0.15 0.18 -0.04 1.99 2.20 3d68A1 GLU 162 HG2 0.27 0.05 0.03 -0.04 2.34 2.65 3d68A1 GLU 162 HG3 -0.15 0.03 -0.12 -0.04 2.34 2.05 3d68A1 TRP 163 H 0.23 0.50 -0.05 -0.55 7.97 8.11 3d68A1 TRP 163 HA 0.28 0.05 0.14 -0.75 4.62 4.33 3d68A1 TRP 163 HB2 -0.30 0.09 0.10 -0.04 3.23 3.08 3d68A1 TRP 163 HB3 -0.09 -0.05 0.02 -0.04 3.23 3.07 3d68A1 TRP 163 HD1 0.19 -0.09 -0.15 -0.04 7.22 7.12 3d68A1 TRP 163 HE1 -0.06 0.07 -0.04 -0.04 10.20 10.13 3d68A1 TRP 163 HE3 -0.78 -0.04 -0.05 -0.04 7.59 6.67 3d68A1 TRP 163 HZ2 -0.54 0.14 -0.37 -0.04 7.44 6.63 3d68A1 TRP 163 HZ3 -0.82 0.01 -0.19 -0.04 7.13 6.08 3d68A1 TRP 163 HH2 -1.30 0.04 -0.04 -0.04 7.19 5.85 3d68A1 ILE 164 H 0.34 0.14 -0.21 -0.55 8.25 7.97 3d68A1 ILE 164 HA 0.49 0.10 0.52 -0.75 4.18 4.53 3d68A1 ILE 164 HB 0.31 0.06 0.06 -0.04 1.89 2.27 3d68A1 ILE 164 HG12 0.14 -0.08 0.00 -0.04 1.49 1.52 3d68A1 ILE 164 HG13 0.17 -0.02 0.02 -0.04 1.21 1.34 3d68A1 ILE 164 HG23 0.20 0.01 -0.14 -0.04 0.93 0.96 3d68A1 ILE 164 HD13 0.15 0.03 -0.01 -0.04 0.88 1.01 3d68A1 SER 165 H 0.25 0.65 -0.23 -0.55 8.46 8.58 3d68A1 SER 165 HA 0.15 0.06 0.43 -0.75 4.49 4.38 3d68A1 SER 165 HB2 0.11 -0.03 -0.07 -0.04 3.95 3.92 3d68A1 SER 165 HB3 0.11 0.14 0.23 -0.04 3.93 4.38 3d68A1 PRO 166 HA -0.03 0.08 0.57 -0.51 4.44 4.55 3d68A1 PRO 166 HB2 -0.08 0.10 0.06 -0.04 2.28 2.32 3d68A1 PRO 166 HB3 -0.28 0.03 0.04 -0.04 2.02 1.77 3d68A1 PRO 166 HG2 -0.32 0.08 0.04 -0.04 2.03 1.79 3d68A1 PRO 166 HG3 -0.19 0.02 0.06 -0.04 2.03 1.89 3d68A1 PRO 166 HD2 0.20 0.22 0.08 -0.04 3.68 4.14 3d68A1 PRO 166 HD3 0.08 -0.07 0.21 -0.04 3.65 3.83 3d68A1 ALA 167 H 0.19 0.44 -0.26 -0.55 8.40 8.22 3d68A1 ALA 167 HA 0.05 0.04 0.37 -0.75 4.34 4.05 3d68A1 ALA 167 HB3 0.12 0.06 0.05 -0.04 1.41 1.60 3d68A1 PHE 168 H 0.25 0.44 -0.35 -0.55 8.34 8.12 3d68A1 PHE 168 HA 0.10 0.01 0.35 -0.75 4.62 4.33 3d68A1 PHE 168 HB2 0.01 -0.01 0.12 -0.04 3.15 3.23 3d68A1 PHE 168 HB3 0.03 0.14 0.19 -0.04 3.06 3.38 3d68A1 PHE 168 HD2 -0.08 -0.01 -0.06 -0.04 7.28 7.09 3d68A1 PHE 168 HE2 -0.08 0.05 -0.11 -0.04 7.38 7.20 3d68A1 PHE 168 HZ 0.11 0.03 -0.20 -0.04 7.32 7.21 3d68A1 CYS 169 H 0.10 0.36 -0.08 -0.55 8.50 8.33 3d68A1 CYS 169 HA -0.09 -0.00 0.24 -0.75 4.58 3.97 3d68A1 CYS 169 HB2 -0.01 0.10 0.20 -0.04 2.97 3.22 3d68A1 CYS 169 HB3 -0.01 -0.03 -0.07 -0.04 2.97 2.82 3d68A1 LEU 170 H -0.08 0.49 -0.06 -0.55 8.37 8.18 3d68A1 LEU 170 HA -0.26 -0.03 0.42 -0.75 4.35 3.72 3d68A1 LEU 170 HB2 -0.05 0.16 0.13 -0.04 1.64 1.84 3d68A1 LEU 170 HB3 -0.29 -0.03 -0.02 -0.04 1.64 1.26 3d68A1 LEU 170 HG -0.28 0.09 -0.04 -0.04 1.64 1.36 3d68A1 LEU 170 HD13 -0.73 -0.00 -0.07 -0.04 0.93 0.09 3d68A1 LEU 170 HD23 -0.95 -0.05 -0.06 -0.04 0.89 -0.21 3d68A1 TRP 171 H 0.24 0.75 -0.03 -0.55 7.97 8.38 3d68A1 TRP 171 HA -0.14 -0.04 0.34 -0.75 4.62 4.02 3d68A1 TRP 171 HB2 -0.00 0.19 0.16 -0.04 3.23 3.54 3d68A1 TRP 171 HB3 -0.18 0.05 0.12 -0.04 3.23 3.17 3d68A1 TRP 171 HD1 0.08 0.26 -0.05 -0.04 7.22 7.47 3d68A1 TRP 171 HE1 0.02 -0.04 -0.08 -0.04 10.20 10.05 3d68A1 TRP 171 HE3 -0.19 0.06 -0.43 -0.04 7.59 7.00 3d68A1 TRP 171 HZ2 -0.34 -0.01 -0.06 -0.04 7.44 6.99 3d68A1 TRP 171 HZ3 -0.43 -0.00 -0.12 -0.04 7.13 6.53 3d68A1 TRP 171 HH2 -0.56 -0.00 -0.07 -0.04 7.19 6.52 3d68A1 PHE 172 H 0.04 0.77 -0.24 -0.55 8.34 8.37 3d68A1 PHE 172 HA 0.09 -0.03 0.35 -0.75 4.62 4.27 3d68A1 PHE 172 HB2 -0.91 -0.03 0.03 -0.04 3.15 2.19 3d68A1 PHE 172 HB3 -0.30 0.13 0.17 -0.04 3.06 3.01 3d68A1 PHE 172 HD2 0.14 -0.00 -0.10 -0.04 7.28 7.27 3d68A1 PHE 172 HE2 -0.22 0.00 -0.11 -0.04 7.38 7.01 3d68A1 PHE 172 HZ -1.58 0.04 -0.12 -0.04 7.32 5.61 3d68A1 ILE 173 H 0.14 0.64 0.06 -0.55 8.25 8.54 3d68A1 ILE 173 HA -0.16 0.01 0.49 -0.75 4.18 3.77 3d68A1 ILE 173 HB 0.43 0.06 0.13 -0.04 1.89 2.47 3d68A1 ILE 173 HG12 0.16 0.01 -0.01 -0.04 1.49 1.60 3d68A1 ILE 173 HG13 0.27 -0.04 0.02 -0.04 1.21 1.43 3d68A1 ILE 173 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.84 3d68A1 ILE 173 HD13 0.33 -0.01 -0.10 -0.04 0.88 1.06 3d68A1 GLY 174 H -0.13 0.74 -0.11 -0.55 8.43 8.39 3d68A1 GLY 174 HA2 -0.15 -0.00 0.31 -0.51 4.01 3.66 3d68A1 GLY 174 HA3 -1.13 0.04 0.26 -0.51 4.01 2.68 3d68A1 HIS 175 H -0.56 0.75 -0.08 -0.55 8.41 7.98 3d68A1 HIS 175 HA -0.51 -0.01 0.49 -0.75 4.63 3.84 3d68A1 HIS 175 HB2 -0.88 0.24 0.15 -0.04 3.26 2.73 3d68A1 HIS 175 HB3 -0.70 -0.06 -0.09 -0.04 3.20 2.30 3d68A1 HIS 175 HD2 -1.79 0.10 0.02 -0.04 6.97 5.26 3d68A1 HIS 175 HE1 -0.24 -0.04 -0.04 -0.04 7.75 7.40 3d68A1 ILE 176 H -0.37 0.55 -0.11 -0.55 8.25 7.77 3d68A1 ILE 176 HA -0.06 -0.05 0.42 -0.75 4.18 3.73 3d68A1 ILE 176 HB -0.27 0.07 0.17 -0.04 1.89 1.82 3d68A1 ILE 176 HG12 -0.59 0.16 0.09 -0.04 1.49 1.11 3d68A1 ILE 176 HG13 -0.66 -0.04 -0.03 -0.04 1.21 0.43 3d68A1 ILE 176 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 3d68A1 ILE 176 HD13 0.10 -0.02 -0.02 -0.04 0.88 0.89 3d68A1 THR 177 H -0.30 0.65 -0.05 -0.55 8.28 8.03 3d68A1 THR 177 HA -0.38 0.00 0.39 -0.75 4.39 3.65 3d68A1 THR 177 HB -0.37 0.18 0.20 -0.04 4.32 4.29 3d68A1 THR 177 HG23 -1.21 -0.02 -0.17 -0.04 1.22 -0.22 3d68A1 GLN 178 H -0.44 0.45 -0.21 -0.55 8.47 7.73 3d68A1 GLN 178 HA -0.36 0.05 0.47 -0.75 4.36 3.77 3d68A1 GLN 178 HB2 -0.80 0.03 0.12 -0.04 2.15 1.47 3d68A1 GLN 178 HB3 -1.10 -0.11 -0.05 -0.04 2.02 0.72 3d68A1 GLN 178 HG2 -0.34 -0.08 0.01 -0.04 2.40 1.95 3d68A1 GLN 178 HG3 -0.32 0.04 0.01 -0.04 2.39 2.08 3d68A1 GLN 178 HE21 -0.04 -0.10 -0.24 -0.04 6.97 6.55 3d68A1 GLN 178 HE22 0.04 0.19 -0.04 -0.04 7.69 7.85 3d68A1 PHE 179 H -0.33 0.49 -0.11 -0.55 8.34 7.84 3d68A1 PHE 179 HA -0.19 0.18 0.79 -0.75 4.62 4.65 3d68A1 PHE 179 HB2 -0.93 0.21 0.12 -0.04 3.15 2.50 3d68A1 PHE 179 HB3 -0.38 -0.22 0.11 -0.04 3.06 2.52 3d68A1 PHE 179 HD2 -0.51 0.04 0.04 -0.04 7.28 6.80 3d68A1 PHE 179 HE2 -0.46 -0.02 -0.04 -0.04 7.38 6.82 3d68A1 PHE 179 HZ -0.18 -0.04 -0.04 -0.04 7.32 7.01 3d68A1 TYR 180 H 0.07 0.68 0.02 -0.55 8.29 8.51 3d68A1 TYR 180 HA 0.08 -0.15 0.46 -0.75 4.56 4.20 3d68A1 TYR 180 HB2 -0.05 0.28 0.10 -0.04 3.06 3.35 3d68A1 TYR 180 HB3 -0.06 0.06 0.02 -0.04 2.98 2.95 3d68A1 TYR 180 HD2 0.02 0.02 -0.18 -0.04 7.15 6.98 3d68A1 TYR 180 HE2 0.03 0.01 0.00 -0.04 6.85 6.85 3d68A1 GLY 181 H -0.38 0.02 0.17 -0.55 8.43 7.69 3d68A1 GLY 181 HA2 -0.17 -0.05 0.32 -0.51 4.01 3.61 3d68A1 GLY 181 HA3 -0.02 0.18 0.50 -0.51 4.01 4.16 3d68A1 ILE 182 H 0.03 0.66 -0.43 -0.55 8.25 7.95 3d68A1 ILE 182 HA 0.03 0.16 0.93 -0.75 4.18 4.55 3d68A1 ILE 182 HB 0.23 0.01 0.14 -0.04 1.89 2.22 3d68A1 ILE 182 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.33 3d68A1 ILE 182 HG13 -0.01 0.05 -0.25 -0.04 1.21 0.95 3d68A1 ILE 182 HG23 0.11 -0.03 -0.01 -0.04 0.93 0.95 3d68A1 ILE 182 HD13 -0.19 0.02 0.08 -0.04 0.88 0.75 3d68A1 ILE 183 H 0.15 0.49 0.18 -0.55 8.25 8.52 3d68A1 ILE 183 HA 0.08 0.19 0.92 -0.75 4.18 4.62 3d68A1 ILE 183 HB 0.31 0.04 0.13 -0.04 1.89 2.32 3d68A1 ILE 183 HG12 0.02 0.01 -0.02 -0.04 1.49 1.46 3d68A1 ILE 183 HG13 0.08 0.06 -0.34 -0.04 1.21 0.97 3d68A1 ILE 183 HG23 0.17 -0.05 -0.13 -0.04 0.93 0.88 3d68A1 ILE 183 HD13 -0.32 0.02 -0.03 -0.04 0.88 0.51 3d68A1 GLY 184 H 0.04 0.26 0.13 -0.55 8.43 8.32 3d68A1 GLY 184 HA2 0.03 0.06 0.24 -0.51 4.01 3.82 3d68A1 GLY 184 HA3 0.02 0.12 0.33 -0.51 4.01 3.97 3d68A1 GLN 185 H 0.02 0.10 -0.20 -0.55 8.47 7.84 3d68A1 GLN 185 HA 0.06 0.06 0.20 -0.75 4.36 3.93 3d68A1 GLN 185 HB2 -0.07 0.04 0.04 -0.04 2.15 2.12 3d68A1 GLN 185 HB3 -0.08 -0.06 0.02 -0.04 2.02 1.86 3d68A1 GLN 185 HG2 -0.90 0.02 -0.33 -0.04 2.40 1.14 3d68A1 GLN 185 HG3 -0.05 0.02 -0.15 -0.04 2.39 2.18 3d68A1 GLN 185 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.90 3d68A1 GLN 185 HE22 -0.08 -0.06 -0.05 -0.04 7.69 7.46 3d68A1 TYR 186 H 0.21 0.44 -0.40 -0.55 8.29 7.99 3d68A1 TYR 186 HA 0.24 0.12 0.56 -0.75 4.56 4.72 3d68A1 TYR 186 HB2 0.08 0.04 -0.12 -0.04 3.06 3.02 3d68A1 TYR 186 HB3 0.11 0.03 -0.04 -0.04 2.98 3.04 3d68A1 TYR 186 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.03 3d68A1 TYR 186 HE2 -0.62 -0.01 -0.09 -0.04 6.85 6.09 3d68A1 THR 187 H 0.09 0.34 0.06 -0.55 8.28 8.23 3d68A1 THR 187 HA -0.44 0.07 0.56 -0.75 4.39 3.82 3d68A1 THR 187 HB -0.07 0.03 0.12 -0.04 4.32 4.36 3d68A1 THR 187 HG23 -0.42 0.02 0.00 -0.04 1.22 0.78 3d68A1 ASN 188 H 0.13 0.69 -0.05 -0.55 8.53 8.75 3d68A1 ASN 188 HA 0.13 0.03 0.15 -0.75 4.76 4.33 3d68A1 ASN 188 HB2 0.35 0.04 -0.09 -0.04 2.88 3.14 3d68A1 ASN 188 HB3 0.35 0.02 -0.03 -0.04 2.79 3.10 3d68A1 ASN 188 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 3d68A1 ASN 188 HD22 0.07 -0.01 -0.17 -0.04 7.74 7.58 3d68A1 LEU 189 H 0.30 0.27 -0.41 -0.55 8.37 7.98 3d68A1 LEU 189 HA -0.33 0.02 0.46 -0.75 4.35 3.74 3d68A1 LEU 189 HB2 0.37 0.11 0.17 -0.04 1.64 2.25 3d68A1 LEU 189 HB3 0.27 0.07 0.15 -0.04 1.64 2.08 3d68A1 LEU 189 HG 0.31 0.04 -0.27 -0.04 1.64 1.68 3d68A1 LEU 189 HD13 -0.35 -0.02 0.00 -0.04 0.93 0.53 3d68A1 LEU 189 HD23 0.28 -0.03 -0.07 -0.04 0.89 1.04 3d68A1 LEU 190 H 0.19 0.39 -0.30 -0.55 8.37 8.10 3d68A1 LEU 190 HA 0.19 0.14 0.24 -0.75 4.35 4.16 3d68A1 LEU 190 HB2 0.36 0.20 0.17 -0.04 1.64 2.32 3d68A1 LEU 190 HB3 0.35 0.10 -0.20 -0.04 1.64 1.85 3d68A1 LEU 190 HG 0.22 -0.10 -0.05 -0.04 1.64 1.67 3d68A1 LEU 190 HD13 0.04 0.03 -0.08 -0.04 0.93 0.88 3d68A1 LEU 190 HD23 0.25 -0.02 -0.07 -0.04 0.89 1.00 3d68A1 ARG 191 H 0.18 0.54 0.16 -0.55 8.46 8.78 3d68A1 ARG 191 HA 0.13 -0.02 0.54 -0.75 4.34 4.24 3d68A1 ARG 191 HB2 0.11 0.10 0.07 -0.04 1.90 2.14 3d68A1 ARG 191 HB3 0.08 0.07 -0.05 -0.04 1.80 1.86 3d68A1 ARG 191 HG2 0.07 -0.02 0.07 -0.04 1.67 1.75 3d68A1 ARG 191 HG3 0.08 -0.08 0.00 -0.04 1.67 1.64 3d68A1 ARG 191 HD2 0.05 0.07 -0.14 -0.04 3.22 3.16 3d68A1 ARG 191 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 3d68A1 LEU 192 H -0.03 0.20 -0.68 -0.55 8.37 7.32 3d68A1 LEU 192 HA -0.03 0.15 0.79 -0.75 4.35 4.50 3d68A1 LEU 192 HB2 -0.25 0.13 -0.03 -0.04 1.64 1.44 3d68A1 LEU 192 HB3 -0.12 -0.04 0.06 -0.04 1.64 1.49 3d68A1 LEU 192 HG 0.02 -0.04 -0.20 -0.04 1.64 1.37 3d68A1 LEU 192 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3d68A1 LEU 192 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 3d68A1 VAL 193 H -0.10 0.36 0.09 -0.55 8.24 8.05 3d68A1 VAL 193 HA -0.16 0.12 0.59 -0.75 4.13 3.93 3d68A1 VAL 193 HB -0.28 0.03 -0.25 -0.04 2.12 1.57 3d68A1 VAL 193 HG13 -0.44 0.08 -0.09 -0.04 0.97 0.48 3d68A1 VAL 193 HG23 -0.31 0.00 -0.09 -0.04 0.95 0.51 3d68A1 ASP 194 H -0.20 0.48 0.33 -0.55 8.40 8.47 3d68A1 ASP 194 HA -0.07 0.26 1.04 -0.75 4.63 5.11 3d68A1 ASP 194 HB2 -0.18 -0.02 0.08 -0.04 2.71 2.55 3d68A1 ASP 194 HB3 -0.24 0.01 0.10 -0.04 2.70 2.53 3d68A1 PHE 195 H 0.09 0.74 0.45 -0.55 8.34 9.07 3d68A1 PHE 195 HA 0.01 0.18 1.06 -0.75 4.62 5.13 3d68A1 PHE 195 HB2 0.12 -0.01 0.13 -0.04 3.15 3.34 3d68A1 PHE 195 HB3 0.11 -0.05 -0.07 -0.04 3.06 3.00 3d68A1 PHE 195 HD2 0.07 0.02 -0.16 -0.04 7.28 7.18 3d68A1 PHE 195 HE2 0.07 0.01 -0.17 -0.04 7.38 7.24 3d68A1 PHE 195 HZ 0.06 -0.01 -0.13 -0.04 7.32 7.19 3d68A1 TYR 196 H 0.28 0.71 0.36 -0.55 8.29 9.09 3d68A1 TYR 196 HA 0.12 0.28 0.76 -0.75 4.56 4.96 3d68A1 TYR 196 HB2 0.52 -0.07 0.19 -0.04 3.06 3.66 3d68A1 TYR 196 HB3 0.22 -0.03 -0.03 -0.04 2.98 3.10 3d68A1 TYR 196 HD2 0.33 -0.01 -0.13 -0.04 7.15 7.30 3d68A1 TYR 196 HE2 0.24 0.01 -0.11 -0.04 6.85 6.96 3d68A1 VAL 197 H 0.06 0.72 0.19 -0.55 8.24 8.65 3d68A1 VAL 197 HA -0.28 0.20 0.96 -0.75 4.13 4.26 3d68A1 VAL 197 HB 0.08 0.06 0.14 -0.04 2.12 2.35 3d68A1 VAL 197 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 3d68A1 VAL 197 HG23 0.13 0.01 -0.12 -0.04 0.95 0.92 3d68A1 MET 198 H -0.44 0.66 0.35 -0.55 8.47 8.48 3d68A1 MET 198 HA -0.09 0.26 1.03 -0.75 4.52 4.97 3d68A1 MET 198 HB2 -0.35 0.06 -0.00 -0.04 2.15 1.81 3d68A1 MET 198 HB3 -0.17 -0.12 0.26 -0.04 2.03 1.95 3d68A1 MET 198 HG2 0.04 -0.18 -0.31 -0.04 2.63 2.14 3d68A1 MET 198 HG3 0.04 0.30 -0.03 -0.04 2.56 2.83 3d68A1 MET 198 HE3 0.09 0.02 -0.16 -0.04 2.10 2.01 3d68A1 PRO 199 HA -0.04 -0.00 0.26 -0.51 4.44 4.14 3d68A1 PRO 199 HB2 -0.05 0.02 -0.11 -0.04 2.28 2.11 3d68A1 PRO 199 HB3 -0.05 0.02 0.00 -0.04 2.02 1.95 3d68A1 PRO 199 HG2 0.15 0.05 0.00 -0.04 2.03 2.19 3d68A1 PRO 199 HG3 0.17 0.08 -0.04 -0.04 2.03 2.21 3d68A1 PRO 199 HD2 0.07 0.25 0.20 -0.04 3.68 4.16 3d68A1 PRO 199 HD3 0.05 0.29 -0.03 -0.04 3.65 3.91 3d68A1 VAL 200 H -0.02 0.19 -0.24 -0.55 8.24 7.63 3d68A1 VAL 200 HA -0.09 0.23 0.64 -0.75 4.13 4.15 3d68A1 VAL 200 HB -0.16 -0.02 0.05 -0.04 2.12 1.95 3d68A1 VAL 200 HG13 -0.17 -0.04 -0.30 -0.04 0.97 0.42 3d68A1 VAL 200 HG23 -0.35 0.01 -0.26 -0.04 0.95 0.30 3d68A1 VAL 201 H 0.02 0.59 0.02 -0.55 8.24 8.32 3d68A1 VAL 201 HA 0.10 0.07 0.38 -0.75 4.13 3.93 3d68A1 VAL 201 HB 0.09 0.01 -0.18 -0.04 2.12 2.00 3d68A1 VAL 201 HG13 0.16 -0.02 -0.13 -0.04 0.97 0.93 3d68A1 VAL 201 HG23 0.18 0.07 -0.01 -0.04 0.95 1.14 3d68A1 ASN 202 H 0.07 0.54 -0.14 -0.55 8.53 8.45 3d68A1 ASN 202 HA 0.13 -0.01 0.52 -0.75 4.76 4.64 3d68A1 ASN 202 HB2 0.11 0.14 0.17 -0.04 2.88 3.26 3d68A1 ASN 202 HB3 0.15 0.18 0.05 -0.04 2.79 3.13 3d68A1 ASN 202 HD21 0.28 0.39 -0.52 -0.04 7.03 7.14 3d68A1 ASN 202 HD22 0.20 0.22 0.10 -0.04 7.74 8.22 3d68A1 VAL 203 H 0.10 0.49 -0.32 -0.55 8.24 7.96 3d68A1 VAL 203 HA 0.06 0.08 0.41 -0.75 4.13 3.93 3d68A1 VAL 203 HB 0.18 -0.10 0.09 -0.04 2.12 2.25 3d68A1 VAL 203 HG13 0.09 -0.00 -0.13 -0.04 0.97 0.88 3d68A1 VAL 203 HG23 0.02 0.12 0.00 -0.04 0.95 1.05 3d68A1 ASP 204 H 0.22 0.04 -0.10 -0.55 8.40 8.01 3d68A1 ASP 204 HA 0.29 0.09 0.20 -0.75 4.63 4.46 3d68A1 ASP 204 HB2 0.20 -0.13 0.11 -0.04 2.71 2.85 3d68A1 ASP 204 HB3 0.17 0.14 -0.05 -0.04 2.70 2.92 3d68A1 GLY 205 H 0.24 -0.02 -0.26 -0.55 8.43 7.84 3d68A1 GLY 205 HA2 0.33 0.08 0.40 -0.51 4.01 4.31 3d68A1 GLY 205 HA3 0.40 0.18 0.29 -0.51 4.01 4.38 3d68A1 TYR 206 H 0.36 0.46 0.01 -0.55 8.29 8.57 3d68A1 TYR 206 HA 0.28 0.14 0.43 -0.75 4.56 4.66 3d68A1 TYR 206 HB2 0.08 0.03 0.06 -0.04 3.06 3.20 3d68A1 TYR 206 HB3 0.00 0.01 0.12 -0.04 2.98 3.07 3d68A1 TYR 206 HD2 -0.06 0.03 -0.00 -0.04 7.15 7.08 3d68A1 TYR 206 HE2 -0.54 -0.03 -0.01 -0.04 6.85 6.23 3d68A1 ASP 207 H 0.17 0.58 -0.25 -0.55 8.40 8.35 3d68A1 ASP 207 HA -0.10 -0.07 0.40 -0.75 4.63 4.11 3d68A1 ASP 207 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 3d68A1 ASP 207 HB3 0.12 0.10 0.11 -0.04 2.70 2.99 3d68A1 TYR 208 H 0.24 0.56 0.06 -0.55 8.29 8.59 3d68A1 TYR 208 HA 0.01 -0.06 0.58 -0.75 4.56 4.33 3d68A1 TYR 208 HB2 -0.07 0.03 0.20 -0.04 3.06 3.17 3d68A1 TYR 208 HB3 -0.09 0.14 0.20 -0.04 2.98 3.19 3d68A1 TYR 208 HD2 -0.36 0.04 -0.00 -0.04 7.15 6.78 3d68A1 TYR 208 HE2 -0.43 0.02 0.01 -0.04 6.85 6.41 3d68A1 SER 209 H 0.25 0.60 -0.32 -0.55 8.46 8.45 3d68A1 SER 209 HA 0.16 0.19 0.21 -0.75 4.49 4.30 3d68A1 SER 209 HB2 0.32 0.07 -0.01 -0.04 3.95 4.30 3d68A1 SER 209 HB3 0.41 -0.09 -0.10 -0.04 3.93 4.12 3d68A1 TRP 210 H 0.26 0.28 -0.25 -0.55 7.97 7.72 3d68A1 TRP 210 HA 0.19 0.10 0.62 -0.75 4.62 4.77 3d68A1 TRP 210 HB2 -0.23 0.06 0.23 -0.04 3.23 3.25 3d68A1 TRP 210 HB3 -0.12 -0.05 -0.04 -0.04 3.23 2.97 3d68A1 TRP 210 HD1 -1.38 0.17 -0.03 -0.04 7.22 5.94 3d68A1 TRP 210 HE1 -1.81 0.02 -0.11 -0.04 10.20 8.26 3d68A1 TRP 210 HE3 -0.07 0.03 -0.01 -0.04 7.59 7.49 3d68A1 TRP 210 HZ2 -0.33 -0.03 -0.45 -0.04 7.44 6.59 3d68A1 TRP 210 HZ3 -0.02 0.10 0.07 -0.04 7.13 7.24 3d68A1 TRP 210 HH2 -0.05 0.12 -0.03 -0.04 7.19 7.19 3d68A1 LYS 211 H 0.10 0.28 -0.10 -0.55 8.42 8.15 3d68A1 LYS 211 HA 0.07 0.12 0.54 -0.75 4.32 4.29 3d68A1 LYS 211 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 3d68A1 LYS 211 HB3 0.01 -0.03 0.01 -0.04 1.79 1.73 3d68A1 LYS 211 HG2 0.10 0.01 -0.06 -0.04 1.46 1.47 3d68A1 LYS 211 HG3 0.10 0.08 0.03 -0.04 1.46 1.63 3d68A1 LYS 211 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 3d68A1 LYS 211 HD3 0.05 0.01 -0.01 -0.04 1.68 1.68 3d68A1 LYS 211 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 3d68A1 LYS 211 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3d68A1 LYS 212 H -0.32 0.45 0.17 -0.55 8.42 8.16 3d68A1 LYS 212 HA -0.17 0.18 0.86 -0.75 4.32 4.44 3d68A1 LYS 212 HB2 -1.37 -0.01 0.21 -0.04 1.87 0.67 3d68A1 LYS 212 HB3 -0.46 -0.03 0.03 -0.04 1.79 1.28 3d68A1 LYS 212 HG2 -0.15 0.06 -0.14 -0.04 1.46 1.18 3d68A1 LYS 212 HG3 -0.24 -0.05 0.00 -0.04 1.46 1.14 3d68A1 LYS 212 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 3d68A1 LYS 212 HD3 -0.10 0.00 0.00 -0.04 1.68 1.54 3d68A1 LYS 212 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 3d68A1 LYS 212 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 3d68A1 ASN 213 H -0.43 0.35 0.07 -0.55 8.53 7.97 3d68A1 ASN 213 HA -0.04 0.19 0.79 -0.75 4.76 4.95 3d68A1 ASN 213 HB2 -0.00 -0.01 -0.10 -0.04 2.88 2.73 3d68A1 ASN 213 HB3 0.13 -0.04 0.10 -0.04 2.79 2.94 3d68A1 ASN 213 HD21 0.40 0.04 -0.11 -0.04 7.03 7.32 3d68A1 ASN 213 HD22 0.42 -0.01 -0.06 -0.04 7.74 8.05 3d68A1 ARG 214 H -0.08 0.49 0.19 -0.55 8.46 8.52 3d68A1 ARG 214 HA -0.05 0.34 0.41 -0.75 4.34 4.29 3d68A1 ARG 214 HB2 -0.19 0.09 0.13 -0.04 1.90 1.88 3d68A1 ARG 214 HB3 -0.21 -0.00 0.05 -0.04 1.80 1.60 3d68A1 ARG 214 HG2 -0.37 -0.08 -0.05 -0.04 1.67 1.12 3d68A1 ARG 214 HG3 -0.36 -0.06 -0.17 -0.04 1.67 1.04 3d68A1 ARG 214 HD2 -0.64 0.05 0.11 -0.04 3.22 2.70 3d68A1 ARG 214 HD3 -0.74 0.05 0.03 -0.04 3.22 2.52 3d68A1 MET 215 H -0.01 0.14 -0.37 -0.55 8.47 7.68 3d68A1 MET 215 HA -0.05 0.14 0.48 -0.75 4.52 4.35 3d68A1 MET 215 HB2 0.10 -0.01 -0.03 -0.04 2.15 2.18 3d68A1 MET 215 HB3 0.18 -0.02 0.11 -0.04 2.03 2.26 3d68A1 MET 215 HG2 -0.42 0.22 -0.08 -0.04 2.63 2.31 3d68A1 MET 215 HG3 -0.25 -0.05 -0.07 -0.04 2.56 2.14 3d68A1 MET 215 HE3 -0.58 0.01 -0.20 -0.04 2.10 1.29 3d68A1 TRP 216 H 0.29 0.46 -0.49 -0.55 7.97 7.69 3d68A1 TRP 216 HA 0.10 0.04 0.41 -0.75 4.62 4.41 3d68A1 TRP 216 HB2 0.26 0.05 0.04 -0.04 3.23 3.53 3d68A1 TRP 216 HB3 0.23 0.03 -0.02 -0.04 3.23 3.44 3d68A1 TRP 216 HD1 0.17 -0.04 -0.14 -0.04 7.22 7.17 3d68A1 TRP 216 HE1 0.01 0.47 -0.09 -0.04 10.20 10.55 3d68A1 TRP 216 HE3 0.19 0.02 -0.02 -0.04 7.59 7.73 3d68A1 TRP 216 HZ2 -0.04 0.04 -0.13 -0.04 7.44 7.26 3d68A1 TRP 216 HZ3 0.09 0.01 0.02 -0.04 7.13 7.21 3d68A1 TRP 216 HH2 0.00 0.10 0.10 -0.04 7.19 7.34 3d68A1 ARG 217 H -1.03 0.08 0.24 -0.55 8.46 7.20 3d68A1 ARG 217 HA -0.08 -0.01 0.90 -0.75 4.34 4.39 3d68A1 ARG 217 HB2 -0.24 0.14 0.06 -0.04 1.90 1.82 3d68A1 ARG 217 HB3 -0.36 0.03 0.18 -0.04 1.80 1.62 3d68A1 ARG 217 HG2 0.01 -0.09 -0.10 -0.04 1.67 1.46 3d68A1 ARG 217 HG3 -0.20 -0.10 0.07 -0.04 1.67 1.40 3d68A1 ARG 217 HD2 -0.21 0.05 0.01 -0.04 3.22 3.04 3d68A1 ARG 217 HD3 -0.15 0.06 0.04 -0.04 3.22 3.13 3d68A1 LYS 218 H -1.05 0.09 0.18 -0.55 8.42 7.09 3d68A1 LYS 218 HA 0.09 0.09 0.39 -0.75 4.32 4.13 3d68A1 LYS 218 HB2 0.06 0.15 0.00 -0.04 1.87 2.04 3d68A1 LYS 218 HB3 0.08 -0.11 -0.30 -0.04 1.79 1.42 3d68A1 LYS 218 HG2 -0.09 0.04 -0.14 -0.04 1.46 1.23 3d68A1 LYS 218 HG3 -0.51 -0.05 0.06 -0.04 1.46 0.92 3d68A1 LYS 218 HD2 0.09 -0.17 -0.57 -0.04 1.69 1.00 3d68A1 LYS 218 HD3 -0.04 0.05 -0.07 -0.04 1.68 1.57 3d68A1 LYS 218 HE2 -0.39 -0.11 -0.03 -0.04 2.99 2.42 3d68A1 LYS 218 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 3d68A1 ASN 219 H 0.16 0.29 0.29 -0.55 8.53 8.72 3d68A1 ASN 219 HA 0.20 -0.02 0.61 -0.75 4.76 4.80 3d68A1 ASN 219 HB2 0.13 0.28 0.39 -0.04 2.88 3.63 3d68A1 ASN 219 HB3 0.12 -0.09 0.15 -0.04 2.79 2.92 3d68A1 ASN 219 HD21 0.08 0.01 0.14 -0.04 7.03 7.21 3d68A1 ASN 219 HD22 0.07 0.07 0.12 -0.04 7.74 7.96 3d68A1 ARG 220 H 0.06 -0.00 0.11 -0.55 8.46 8.07 3d68A1 ARG 220 HA -0.03 0.28 0.33 -0.75 4.34 4.16 3d68A1 ARG 220 HB2 0.01 -0.15 0.08 -0.04 1.90 1.80 3d68A1 ARG 220 HB3 -0.16 0.10 0.16 -0.04 1.80 1.86 3d68A1 ARG 220 HG2 -0.09 0.26 -0.42 -0.04 1.67 1.38 3d68A1 ARG 220 HG3 -0.03 -0.10 -0.32 -0.04 1.67 1.19 3d68A1 ARG 220 HD2 -0.71 0.02 -0.01 -0.04 3.22 2.48 3d68A1 ARG 220 HD3 -0.44 -0.01 0.02 -0.04 3.22 2.75 3d68A1 SER 221 H -0.13 -0.11 0.10 -0.55 8.46 7.77 3d68A1 SER 221 HA -1.70 0.12 0.69 -0.75 4.49 2.85 3d68A1 SER 221 HB2 -0.01 -0.18 0.12 -0.04 3.95 3.85 3d68A1 SER 221 HB3 -0.03 0.11 -0.18 -0.04 3.93 3.80 3d68A1 PHE 222 H -1.01 0.32 0.24 -0.55 8.34 7.34 3d68A1 PHE 222 HA -0.17 0.15 0.52 -0.75 4.62 4.37 3d68A1 PHE 222 HB2 -0.18 0.04 -0.09 -0.04 3.15 2.87 3d68A1 PHE 222 HB3 -0.13 -0.01 -0.00 -0.04 3.06 2.88 3d68A1 PHE 222 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 3d68A1 PHE 222 HE2 0.00 0.01 -0.12 -0.04 7.38 7.23 3d68A1 PHE 222 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.20 3d68A1 TYR 223 H -0.72 0.34 0.16 -0.55 8.29 7.52 3d68A1 TYR 223 HA -0.16 0.18 0.81 -0.75 4.56 4.64 3d68A1 TYR 223 HB2 -0.11 -0.02 -0.05 -0.04 3.06 2.84 3d68A1 TYR 223 HB3 -0.06 -0.02 0.09 -0.04 2.98 2.95 3d68A1 TYR 223 HD2 0.05 0.04 -0.07 -0.04 7.15 7.12 3d68A1 TYR 223 HE2 0.08 -0.00 -0.05 -0.04 6.85 6.83 3d68A1 ALA 224 H 0.02 0.14 0.13 -0.55 8.40 8.15 3d68A1 ALA 224 HA -0.09 0.07 0.37 -0.75 4.34 3.94 3d68A1 ALA 224 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 3d68A1 ASN 225 H -0.06 0.03 -0.10 -0.55 8.53 7.85 3d68A1 ASN 225 HA -0.11 0.33 1.02 -0.75 4.76 5.25 3d68A1 ASN 225 HB2 -0.01 -0.01 0.13 -0.04 2.88 2.94 3d68A1 ASN 225 HB3 -0.03 0.03 0.13 -0.04 2.79 2.87 3d68A1 ASN 225 HD21 -0.01 -0.00 -0.06 -0.04 7.03 6.91 3d68A1 ASN 225 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.67 3d68A1 ASN 226 H -0.14 0.32 -0.04 -0.55 8.53 8.12 3d68A1 ASN 226 HA 0.08 0.20 0.79 -0.75 4.76 5.07 3d68A1 ASN 226 HB2 -0.05 -0.07 0.04 -0.04 2.88 2.76 3d68A1 ASN 226 HB3 -0.03 0.04 0.16 -0.04 2.79 2.93 3d68A1 ASN 226 HD21 0.22 -0.07 -0.07 -0.04 7.03 7.07 3d68A1 ASN 226 HD22 -0.18 0.01 -0.03 -0.04 7.74 7.50 3d68A1 HIS 227 H 0.33 0.09 0.08 -0.55 8.41 8.37 3d68A1 HIS 227 HA 0.13 0.15 0.15 -0.75 4.63 4.30 3d68A1 HIS 227 HB2 0.02 -0.06 0.06 -0.04 3.26 3.25 3d68A1 HIS 227 HB3 0.05 0.05 0.14 -0.04 3.20 3.39 3d68A1 HIS 227 HD2 0.03 0.02 0.02 -0.04 6.97 6.99 3d68A1 HIS 227 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 3d68A1 CYS 228 H 0.17 0.11 -0.60 -0.55 8.50 7.63 3d68A1 CYS 228 HA 0.18 0.19 0.87 -0.75 4.58 5.05 3d68A1 CYS 228 HB2 0.03 -0.22 -0.60 -0.04 2.97 2.15 3d68A1 CYS 228 HB3 0.12 0.22 -0.13 -0.04 2.97 3.14 3d68A1 ILE 229 H 0.21 0.16 0.15 -0.55 8.25 8.22 3d68A1 ILE 229 HA 0.25 0.17 0.95 -0.75 4.18 4.79 3d68A1 ILE 229 HB 0.05 -0.03 0.12 -0.04 1.89 1.99 3d68A1 ILE 229 HG12 -0.23 0.02 -0.07 -0.04 1.49 1.17 3d68A1 ILE 229 HG13 -0.10 -0.06 -0.11 -0.04 1.21 0.89 3d68A1 ILE 229 HG23 -0.06 0.04 -0.21 -0.04 0.93 0.66 3d68A1 ILE 229 HD13 -0.30 -0.00 -0.02 -0.04 0.88 0.53 3d68A1 GLY 230 H 0.19 0.34 0.10 -0.55 8.43 8.51 3d68A1 GLY 230 HA2 0.20 -0.33 0.13 -0.51 4.01 3.49 3d68A1 GLY 230 HA3 0.36 0.23 0.31 -0.51 4.01 4.40 3d68A1 THR 231 H 0.16 -0.01 0.15 -0.55 8.28 8.03 3d68A1 THR 231 HA 0.19 0.29 0.70 -0.75 4.39 4.81 3d68A1 THR 231 HB 0.07 -0.18 0.03 -0.04 4.32 4.20 3d68A1 THR 231 HG23 -0.12 0.01 -0.44 -0.04 1.22 0.63 3d68A1 ASP 232 H 0.07 0.58 0.01 -0.55 8.40 8.50 3d68A1 ASP 232 HA 0.13 -0.03 0.57 -0.75 4.63 4.54 3d68A1 ASP 232 HB2 0.06 0.28 0.06 -0.04 2.71 3.07 3d68A1 ASP 232 HB3 0.07 0.19 -0.06 -0.04 2.70 2.86 3d68A1 LEU 233 H 0.09 0.22 0.26 -0.55 8.37 8.39 3d68A1 LEU 233 HA 0.04 0.03 0.12 -0.75 4.35 3.78 3d68A1 LEU 233 HB2 0.06 0.07 0.10 -0.04 1.64 1.83 3d68A1 LEU 233 HB3 0.05 -0.05 0.09 -0.04 1.64 1.69 3d68A1 LEU 233 HG 0.08 0.07 0.23 -0.04 1.64 1.98 3d68A1 LEU 233 HD13 0.07 -0.00 0.01 -0.04 0.93 0.97 3d68A1 LEU 233 HD23 0.04 -0.03 0.06 -0.04 0.89 0.92 3d68A1 ASN 234 H 0.16 0.11 -0.34 -0.55 8.53 7.91 3d68A1 ASN 234 HA 0.35 0.01 0.74 -0.75 4.76 5.09 3d68A1 ASN 234 HB2 0.16 -0.05 0.03 -0.04 2.88 2.99 3d68A1 ASN 234 HB3 0.28 0.13 0.00 -0.04 2.79 3.17 3d68A1 ASN 234 HD21 0.11 -0.05 -0.01 -0.04 7.03 7.03 3d68A1 ASN 234 HD22 0.09 0.11 -0.02 -0.04 7.74 7.87 3d68A1 ARG 235 H 0.16 0.43 -0.53 -0.55 8.46 7.97 3d68A1 ARG 235 HA 0.15 0.17 0.61 -0.75 4.34 4.51 3d68A1 ARG 235 HB2 0.03 0.13 -0.07 -0.04 1.90 1.95 3d68A1 ARG 235 HB3 -0.05 -0.06 0.13 -0.04 1.80 1.78 3d68A1 ARG 235 HG2 0.11 -0.22 -0.53 -0.04 1.67 0.99 3d68A1 ARG 235 HG3 0.03 0.03 -0.08 -0.04 1.67 1.62 3d68A1 ARG 235 HD2 0.02 0.02 -0.01 -0.04 3.22 3.19 3d68A1 ARG 235 HD3 0.09 0.14 -0.05 -0.04 3.22 3.36 3d68A1 ASN 236 H 0.21 0.17 0.13 -0.55 8.53 8.49 3d68A1 ASN 236 HA 0.39 0.42 0.79 -0.75 4.76 5.61 3d68A1 ASN 236 HB2 0.01 0.04 -0.14 -0.04 2.88 2.75 3d68A1 ASN 236 HB3 -0.12 -0.01 0.11 -0.04 2.79 2.72 3d68A1 ASN 236 HD21 -0.19 -0.13 0.07 -0.04 7.03 6.74 3d68A1 ASN 236 HD22 0.05 0.61 0.05 -0.04 7.74 8.41 3d68A1 PHE 237 H 0.33 0.18 0.13 -0.55 8.34 8.43 3d68A1 PHE 237 HA -0.34 0.05 0.47 -0.75 4.62 4.04 3d68A1 PHE 237 HB2 0.03 0.11 -0.50 -0.04 3.15 2.75 3d68A1 PHE 237 HB3 -0.23 -0.02 -0.28 -0.04 3.06 2.49 3d68A1 PHE 237 HD2 -0.48 0.13 0.10 -0.04 7.28 6.99 3d68A1 PHE 237 HE2 -0.09 0.05 -0.03 -0.04 7.38 7.28 3d68A1 PHE 237 HZ 0.09 0.04 -0.01 -0.04 7.32 7.40 3d68A1 ALA 238 H -0.46 0.14 -0.02 -0.55 8.40 7.51 3d68A1 ALA 238 HA -0.06 0.22 0.39 -0.75 4.34 4.13 3d68A1 ALA 238 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 3d68A1 SER 239 H 0.27 0.24 -0.24 -0.55 8.46 8.19 3d68A1 SER 239 HA 0.22 0.23 0.65 -0.75 4.49 4.83 3d68A1 SER 239 HB2 0.41 -0.01 -0.01 -0.04 3.95 4.30 3d68A1 SER 239 HB3 0.33 -0.00 -0.08 -0.04 3.93 4.14 3d68A1 LYS 240 H -0.70 0.08 0.09 -0.55 8.42 7.33 3d68A1 LYS 240 HA -0.26 0.14 0.03 -0.75 4.32 3.48 3d68A1 LYS 240 HB2 -1.61 -0.09 0.09 -0.04 1.87 0.22 3d68A1 LYS 240 HB3 -0.76 0.08 -0.02 -0.04 1.79 1.04 3d68A1 LYS 240 HG2 -0.34 -0.04 0.10 -0.04 1.46 1.14 3d68A1 LYS 240 HG3 -0.49 -0.02 0.04 -0.04 1.46 0.95 3d68A1 LYS 240 HD2 -0.19 0.01 0.00 -0.04 1.69 1.47 3d68A1 LYS 240 HD3 -0.16 0.04 0.01 -0.04 1.68 1.53 3d68A1 LYS 240 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 3d68A1 LYS 240 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 3d68A1 HIS 241 H -0.37 -0.05 -0.16 -0.55 8.41 7.29 3d68A1 HIS 241 HA -0.01 0.31 0.84 -0.75 4.63 5.02 3d68A1 HIS 241 HB2 0.01 -0.00 0.14 -0.04 3.26 3.37 3d68A1 HIS 241 HB3 -0.00 0.01 0.17 -0.04 3.20 3.33 3d68A1 HIS 241 HD2 -0.03 0.10 -0.07 -0.04 6.97 6.92 3d68A1 HIS 241 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.66 3d68A1 TRP 242 H 0.23 0.41 -0.48 -0.55 7.97 7.58 3d68A1 TRP 242 HA 0.03 -0.15 0.11 -0.75 4.62 3.86 3d68A1 TRP 242 HB2 0.00 0.07 0.05 -0.04 3.23 3.32 3d68A1 TRP 242 HB3 0.00 0.02 0.00 -0.04 3.23 3.21 3d68A1 TRP 242 HD1 0.01 0.01 -0.05 -0.04 7.22 7.15 3d68A1 TRP 242 HE1 -0.08 0.13 0.16 -0.04 10.20 10.37 3d68A1 TRP 242 HE3 0.01 -0.02 -0.24 -0.04 7.59 7.30 3d68A1 TRP 242 HZ2 -0.16 0.11 -0.49 -0.04 7.44 6.86 3d68A1 TRP 242 HZ3 0.01 -0.01 -0.08 -0.04 7.13 7.01 3d68A1 TRP 242 HH2 -0.04 0.24 -0.28 -0.04 7.19 7.07 3d68A1 CYS 243 H -0.81 0.13 0.01 -0.55 8.50 7.28 3d68A1 CYS 243 HA -0.59 0.01 0.19 -0.75 4.58 3.44 3d68A1 CYS 243 HB2 -3.19 -0.01 -0.18 -0.04 2.97 -0.45 3d68A1 CYS 243 HB3 -0.85 0.07 -0.06 -0.04 2.97 2.09 3d68A1 GLU 244 H -0.09 0.30 -0.42 -0.55 8.60 7.83 3d68A1 GLU 244 HA -0.07 0.12 0.78 -0.75 4.29 4.38 3d68A1 GLU 244 HB2 0.02 0.11 0.12 -0.04 2.09 2.30 3d68A1 GLU 244 HB3 -0.04 -0.20 0.20 -0.04 1.99 1.91 3d68A1 GLU 244 HG2 0.01 -0.01 -0.08 -0.04 2.34 2.21 3d68A1 GLU 244 HG3 0.06 0.29 -0.28 -0.04 2.34 2.37 3d68A1 GLU 245 H -0.04 0.08 0.12 -0.55 8.60 8.21 3d68A1 GLU 245 HA -0.04 -0.00 0.40 -0.75 4.29 3.90 3d68A1 GLU 245 HB2 -0.03 -0.00 0.12 -0.04 2.09 2.14 3d68A1 GLU 245 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 3d68A1 GLU 245 HG2 0.01 0.00 -0.27 -0.04 2.34 2.04 3d68A1 GLU 245 HG3 -0.02 -0.01 -0.06 -0.04 2.34 2.21 3d68A1 GLY 246 H -0.03 0.08 0.16 -0.55 8.43 8.10 3d68A1 GLY 246 HA2 0.02 -0.01 0.34 -0.51 4.01 3.84 3d68A1 GLY 246 HA3 0.05 0.22 0.57 -0.51 4.01 4.35 3d68A1 ALA 247 H -0.06 0.58 -0.03 -0.55 8.40 8.34 3d68A1 ALA 247 HA -0.04 0.12 0.71 -0.75 4.34 4.38 3d68A1 ALA 247 HB3 -0.18 0.03 -0.03 -0.04 1.41 1.20 3d68A1 SER 248 H -0.04 0.41 -0.01 -0.55 8.46 8.27 3d68A1 SER 248 HA -0.05 0.21 0.82 -0.75 4.49 4.71 3d68A1 SER 248 HB2 -0.02 0.04 -0.10 -0.04 3.95 3.83 3d68A1 SER 248 HB3 0.02 -0.05 -0.12 -0.04 3.93 3.74 3d68A1 SER 249 H -0.02 0.21 0.15 -0.55 8.46 8.25 3d68A1 SER 249 HA 0.09 0.15 0.73 -0.75 4.49 4.70 3d68A1 SER 249 HB2 0.06 0.02 0.12 -0.04 3.95 4.12 3d68A1 SER 249 HB3 -0.05 0.15 0.09 -0.04 3.93 4.07 3d68A1 SER 250 H 0.03 -0.00 -0.13 -0.55 8.46 7.81 3d68A1 SER 250 HA -0.06 0.14 0.61 -0.75 4.49 4.43 3d68A1 SER 250 HB2 -0.03 0.10 0.08 -0.04 3.95 4.06 3d68A1 SER 250 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.93 3d68A1 SER 251 H -0.27 0.18 0.17 -0.55 8.46 8.00 3d68A1 SER 251 HA -1.52 0.11 0.19 -0.75 4.49 2.51 3d68A1 SER 251 HB2 -0.59 0.10 0.01 -0.04 3.95 3.44 3d68A1 SER 251 HB3 -0.48 0.02 0.11 -0.04 3.93 3.53 3d68A1 CYS 252 H -0.10 -0.01 -0.43 -0.55 8.50 7.41 3d68A1 CYS 252 HA 0.01 0.22 0.65 -0.75 4.58 4.70 3d68A1 CYS 252 HB2 -0.03 -0.04 -0.04 -0.04 2.97 2.82 3d68A1 CYS 252 HB3 0.01 0.07 0.07 -0.04 2.97 3.08 3d68A1 SER 253 H -0.04 0.32 -0.31 -0.55 8.46 7.89 3d68A1 SER 253 HA -0.02 0.11 0.58 -0.75 4.49 4.41 3d68A1 SER 253 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 3d68A1 SER 253 HB3 0.03 0.29 0.07 -0.04 3.93 4.29 3d68A1 GLU 254 H -0.03 0.18 0.17 -0.55 8.60 8.38 3d68A1 GLU 254 HA -0.13 0.15 0.60 -0.75 4.29 4.16 3d68A1 GLU 254 HB2 -0.05 0.00 0.02 -0.04 2.09 2.02 3d68A1 GLU 254 HB3 -0.10 -0.01 0.06 -0.04 1.99 1.90 3d68A1 GLU 254 HG2 -0.05 -0.01 0.12 -0.04 2.34 2.36 3d68A1 GLU 254 HG3 -0.03 0.15 0.11 -0.04 2.34 2.53 3d68A1 THR 255 H -0.00 -0.01 -0.28 -0.55 8.28 7.44 3d68A1 THR 255 HA 0.02 0.22 0.77 -0.75 4.39 4.65 3d68A1 THR 255 HB 0.01 0.11 0.17 -0.04 4.32 4.57 3d68A1 THR 255 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 3d68A1 TYR 256 H 0.12 0.31 -0.52 -0.55 8.29 7.65 3d68A1 TYR 256 HA -0.05 0.24 0.38 -0.75 4.56 4.38 3d68A1 TYR 256 HB2 -0.00 0.14 0.03 -0.04 3.06 3.19 3d68A1 TYR 256 HB3 0.01 -0.01 0.07 -0.04 2.98 3.01 3d68A1 TYR 256 HD2 0.02 0.29 -0.17 -0.04 7.15 7.25 3d68A1 TYR 256 HE2 0.06 0.08 -0.16 -0.04 6.85 6.80 3d68A1 CYS 257 H -0.22 0.45 0.26 -0.55 8.50 8.44 3d68A1 CYS 257 HA -0.15 0.09 0.34 -0.75 4.58 4.10 3d68A1 CYS 257 HB2 -0.73 0.11 0.14 -0.04 2.97 2.45 3d68A1 CYS 257 HB3 -0.42 -0.05 0.05 -0.04 2.97 2.51 3d68A1 GLY 258 H -1.69 -0.00 -0.35 -0.55 8.43 5.85 3d68A1 GLY 258 HA2 -0.71 -0.04 0.16 -0.51 4.01 2.90 3d68A1 GLY 258 HA3 -0.23 0.06 0.44 -0.51 4.01 3.76 3d68A1 LEU 259 H -0.29 0.03 0.04 -0.55 8.37 7.60 3d68A1 LEU 259 HA 0.02 0.07 0.39 -0.75 4.35 4.08 3d68A1 LEU 259 HB2 -0.63 -0.05 0.12 -0.04 1.64 1.04 3d68A1 LEU 259 HB3 -0.10 0.07 -0.02 -0.04 1.64 1.55 3d68A1 LEU 259 HG -0.89 -0.08 0.02 -0.04 1.64 0.65 3d68A1 LEU 259 HD13 -0.69 0.01 0.00 -0.04 0.93 0.21 3d68A1 LEU 259 HD23 -0.13 0.00 -0.04 -0.04 0.89 0.68 3d68A1 TYR 260 H -0.64 0.08 -0.02 -0.55 8.29 7.15 3d68A1 TYR 260 HA -0.67 0.20 0.41 -0.75 4.56 3.75 3d68A1 TYR 260 HB2 -0.38 0.08 0.02 -0.04 3.06 2.74 3d68A1 TYR 260 HB3 -0.19 0.09 -0.09 -0.04 2.98 2.76 3d68A1 TYR 260 HD2 -0.19 0.21 -0.38 -0.04 7.15 6.75 3d68A1 TYR 260 HE2 -0.11 0.04 -0.16 -0.04 6.85 6.58 3d68A1 PRO 261 HA -0.53 0.28 0.41 -0.51 4.44 4.09 3d68A1 PRO 261 HB2 -0.36 0.00 0.04 -0.04 2.28 1.91 3d68A1 PRO 261 HB3 -0.48 -0.03 -0.11 -0.04 2.02 1.36 3d68A1 PRO 261 HG2 -0.63 0.05 0.02 -0.04 2.03 1.42 3d68A1 PRO 261 HG3 -1.91 0.07 -0.01 -0.04 2.03 0.15 3d68A1 PRO 261 HD2 -0.60 0.09 0.12 -0.04 3.68 3.25 3d68A1 PRO 261 HD3 -2.19 0.16 0.11 -0.04 3.65 1.69 3d68A1 GLU 262 H -0.29 0.51 0.29 -0.55 8.60 8.57 3d68A1 GLU 262 HA -0.30 -0.14 0.25 -0.75 4.29 3.33 3d68A1 GLU 262 HB2 -0.12 0.27 0.04 -0.04 2.09 2.24 3d68A1 GLU 262 HB3 -0.18 -0.05 0.10 -0.04 1.99 1.82 3d68A1 GLU 262 HG2 -0.47 -0.10 -0.08 -0.04 2.34 1.65 3d68A1 GLU 262 HG3 -0.31 -0.02 -0.35 -0.04 2.34 1.62 3d68A1 SER 263 H -0.40 0.46 -0.05 -0.55 8.46 7.93 3d68A1 SER 263 HA -0.36 0.15 0.25 -0.75 4.49 3.77 3d68A1 SER 263 HB2 -0.81 -0.03 0.09 -0.04 3.95 3.16 3d68A1 SER 263 HB3 -2.21 0.09 0.07 -0.04 3.93 1.84 3d68A1 GLU 264 H -0.17 0.01 -0.36 -0.55 8.60 7.53 3d68A1 GLU 264 HA 0.07 0.21 0.69 -0.75 4.29 4.51 3d68A1 GLU 264 HB2 -0.07 -0.13 0.10 -0.04 2.09 1.94 3d68A1 GLU 264 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 3d68A1 GLU 264 HG2 -0.10 0.05 -0.01 -0.04 2.34 2.24 3d68A1 GLU 264 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 3d68A1 PRO 265 HA 0.03 0.17 0.35 -0.51 4.44 4.48 3d68A1 PRO 265 HB2 0.07 0.21 0.09 -0.04 2.28 2.60 3d68A1 PRO 265 HB3 0.06 0.15 0.14 -0.04 2.02 2.32 3d68A1 PRO 265 HG2 0.18 -0.25 0.08 -0.04 2.03 2.00 3d68A1 PRO 265 HG3 0.18 0.17 0.04 -0.04 2.03 2.37 3d68A1 PRO 265 HD2 0.18 -0.07 0.32 -0.04 3.68 4.07 3d68A1 PRO 265 HD3 0.19 0.33 0.29 -0.04 3.65 4.42 3d68A1 GLU 266 H 0.04 -0.02 -0.33 -0.55 8.60 7.75 3d68A1 GLU 266 HA 0.03 0.14 0.15 -0.75 4.29 3.86 3d68A1 GLU 266 HB2 0.04 -0.10 0.07 -0.04 2.09 2.06 3d68A1 GLU 266 HB3 0.07 0.11 -0.03 -0.04 1.99 2.10 3d68A1 GLU 266 HG2 0.10 0.20 0.13 -0.04 2.34 2.74 3d68A1 GLU 266 HG3 0.09 0.07 0.02 -0.04 2.34 2.47 3d68A1 VAL 267 H -0.10 0.09 -0.18 -0.55 8.24 7.50 3d68A1 VAL 267 HA -0.29 0.05 0.48 -0.75 4.13 3.62 3d68A1 VAL 267 HB -0.31 0.03 0.09 -0.04 2.12 1.89 3d68A1 VAL 267 HG13 -1.08 0.01 -0.15 -0.04 0.97 -0.28 3d68A1 VAL 267 HG23 -0.32 -0.01 0.04 -0.04 0.95 0.62 3d68A1 LYS 268 H -0.13 0.60 -0.12 -0.55 8.42 8.21 3d68A1 LYS 268 HA -0.14 -0.02 0.48 -0.75 4.32 3.89 3d68A1 LYS 268 HB2 -0.06 0.19 0.07 -0.04 1.87 2.03 3d68A1 LYS 268 HB3 -0.02 0.10 0.18 -0.04 1.79 2.00 3d68A1 LYS 268 HG2 -0.00 -0.00 -0.00 -0.04 1.46 1.41 3d68A1 LYS 268 HG3 -0.02 -0.05 -0.05 -0.04 1.46 1.30 3d68A1 LYS 268 HD2 -0.06 -0.03 0.06 -0.04 1.69 1.61 3d68A1 LYS 268 HD3 0.00 0.04 0.00 -0.04 1.68 1.69 3d68A1 LYS 268 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3d68A1 LYS 268 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 3d68A1 ALA 269 H -0.02 0.79 -0.01 -0.55 8.40 8.62 3d68A1 ALA 269 HA 0.02 0.13 0.33 -0.75 4.34 4.07 3d68A1 ALA 269 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 3d68A1 VAL 270 H -0.00 0.27 -0.43 -0.55 8.24 7.53 3d68A1 VAL 270 HA 0.14 0.05 0.28 -0.75 4.13 3.84 3d68A1 VAL 270 HB 0.09 -0.01 0.20 -0.04 2.12 2.36 3d68A1 VAL 270 HG13 0.22 -0.02 -0.11 -0.04 0.97 1.01 3d68A1 VAL 270 HG23 0.27 0.02 -0.01 -0.04 0.95 1.20 3d68A1 ALA 271 H -0.13 0.79 0.13 -0.55 8.40 8.65 3d68A1 ALA 271 HA 0.04 -0.04 0.27 -0.75 4.34 3.86 3d68A1 ALA 271 HB3 -0.49 -0.02 0.08 -0.04 1.41 0.94 3d68A1 SER 272 H 0.00 0.66 -0.06 -0.55 8.46 8.52 3d68A1 SER 272 HA 0.06 -0.01 0.50 -0.75 4.49 4.29 3d68A1 SER 272 HB2 0.06 0.15 0.07 -0.04 3.95 4.19 3d68A1 SER 272 HB3 0.05 -0.02 0.00 -0.04 3.93 3.92 3d68A1 PHE 273 H 0.19 0.52 -0.11 -0.55 8.34 8.39 3d68A1 PHE 273 HA 0.01 0.02 0.36 -0.75 4.62 4.25 3d68A1 PHE 273 HB2 0.05 0.05 0.16 -0.04 3.15 3.36 3d68A1 PHE 273 HB3 -0.01 0.09 0.17 -0.04 3.06 3.26 3d68A1 PHE 273 HD2 -0.07 0.01 -0.13 -0.04 7.28 7.06 3d68A1 PHE 273 HE2 -0.06 -0.00 -0.09 -0.04 7.38 7.19 3d68A1 PHE 273 HZ -1.04 0.02 -0.09 -0.04 7.32 6.17 3d68A1 LEU 274 H 0.10 0.47 -0.21 -0.55 8.37 8.18 3d68A1 LEU 274 HA -0.18 0.03 0.39 -0.75 4.35 3.84 3d68A1 LEU 274 HB2 0.22 0.04 0.07 -0.04 1.64 1.92 3d68A1 LEU 274 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.49 3d68A1 LEU 274 HG -0.41 0.07 -0.03 -0.04 1.64 1.22 3d68A1 LEU 274 HD13 -0.24 -0.04 -0.13 -0.04 0.93 0.48 3d68A1 LEU 274 HD23 -0.58 -0.01 -0.08 -0.04 0.89 0.17 3d68A1 ARG 275 H 0.11 0.59 -0.02 -0.55 8.46 8.60 3d68A1 ARG 275 HA -0.04 0.03 0.52 -0.75 4.34 4.10 3d68A1 ARG 275 HB2 0.07 0.13 0.20 -0.04 1.90 2.26 3d68A1 ARG 275 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 3d68A1 ARG 275 HG2 0.07 -0.01 0.05 -0.04 1.67 1.75 3d68A1 ARG 275 HG3 0.35 0.02 0.05 -0.04 1.67 2.04 3d68A1 ARG 275 HD2 0.07 0.00 -0.01 -0.04 3.22 3.24 3d68A1 ARG 275 HD3 0.18 -0.05 -0.02 -0.04 3.22 3.29 3d68A1 ARG 276 H -0.09 0.48 -0.25 -0.55 8.46 8.05 3d68A1 ARG 276 HA -0.08 0.03 0.57 -0.75 4.34 4.11 3d68A1 ARG 276 HB2 -0.07 -0.03 0.09 -0.04 1.90 1.85 3d68A1 ARG 276 HB3 -0.26 0.27 0.16 -0.04 1.80 1.93 3d68A1 ARG 276 HG2 -0.19 0.00 -0.18 -0.04 1.67 1.26 3d68A1 ARG 276 HG3 -0.07 -0.05 0.06 -0.04 1.67 1.56 3d68A1 ARG 276 HD2 -0.06 0.00 -0.02 -0.04 3.22 3.10 3d68A1 ARG 276 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3d68A1 ASN 277 H -0.28 0.30 -0.22 -0.55 8.53 7.79 3d68A1 ASN 277 HA -0.14 0.14 0.82 -0.75 4.76 4.83 3d68A1 ASN 277 HB2 -0.52 0.04 0.07 -0.04 2.88 2.43 3d68A1 ASN 277 HB3 -0.17 -0.08 0.13 -0.04 2.79 2.62 3d68A1 ASN 277 HD21 -0.81 -0.07 -0.06 -0.04 7.03 6.05 3d68A1 ASN 277 HD22 -1.36 0.66 0.12 -0.04 7.74 7.12 3d68A1 ILE 278 H -0.11 0.26 -0.39 -0.55 8.25 7.47 3d68A1 ILE 278 HA -0.07 0.00 0.24 -0.75 4.18 3.59 3d68A1 ILE 278 HB -0.11 0.08 0.19 -0.04 1.89 2.01 3d68A1 ILE 278 HG12 -0.13 0.02 0.03 -0.04 1.49 1.36 3d68A1 ILE 278 HG13 -0.10 0.02 -0.09 -0.04 1.21 0.99 3d68A1 ILE 278 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.82 3d68A1 ILE 278 HD13 -0.19 -0.03 -0.03 -0.04 0.88 0.58 3d68A1 ASN 279 H -0.04 0.08 -0.31 -0.55 8.53 7.71 3d68A1 ASN 279 HA -0.03 0.08 0.33 -0.75 4.76 4.38 3d68A1 ASN 279 HB2 -0.01 -0.02 0.06 -0.04 2.88 2.86 3d68A1 ASN 279 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 3d68A1 ASN 279 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 3d68A1 ASN 279 HD22 -0.02 0.00 0.01 -0.04 7.74 7.69 3d68A1 GLN 280 H 0.01 0.10 -0.17 -0.55 8.47 7.87 3d68A1 GLN 280 HA 0.03 0.05 0.35 -0.75 4.36 4.04 3d68A1 GLN 280 HB2 0.08 0.07 0.10 -0.04 2.15 2.37 3d68A1 GLN 280 HB3 0.13 -0.03 -0.08 -0.04 2.02 1.99 3d68A1 GLN 280 HG2 0.08 -0.02 -0.02 -0.04 2.40 2.40 3d68A1 GLN 280 HG3 0.05 0.06 -0.06 -0.04 2.39 2.40 3d68A1 GLN 280 HE21 0.01 -0.02 -0.09 -0.04 6.97 6.83 3d68A1 GLN 280 HE22 0.02 0.03 -0.11 -0.04 7.69 7.59 3d68A1 ILE 281 H 0.06 0.47 -0.05 -0.55 8.25 8.18 3d68A1 ILE 281 HA 0.19 0.02 0.50 -0.75 4.18 4.13 3d68A1 ILE 281 HB 0.06 0.09 -0.05 -0.04 1.89 1.95 3d68A1 ILE 281 HG12 0.25 -0.08 -0.11 -0.04 1.49 1.51 3d68A1 ILE 281 HG13 0.42 -0.05 -0.18 -0.04 1.21 1.37 3d68A1 ILE 281 HG23 0.14 -0.03 -0.31 -0.04 0.93 0.68 3d68A1 ILE 281 HD13 0.28 -0.01 -0.12 -0.04 0.88 0.99 3d68A1 LYS 282 H 0.13 0.49 0.48 -0.55 8.42 8.97 3d68A1 LYS 282 HA 0.08 0.23 1.01 -0.75 4.32 4.89 3d68A1 LYS 282 HB2 0.08 0.03 0.12 -0.04 1.87 2.06 3d68A1 LYS 282 HB3 0.14 -0.10 0.15 -0.04 1.79 1.93 3d68A1 LYS 282 HG2 0.05 0.23 -0.24 -0.04 1.46 1.45 3d68A1 LYS 282 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 3d68A1 LYS 282 HD2 0.05 -0.14 0.06 -0.04 1.69 1.62 3d68A1 LYS 282 HD3 0.03 0.17 -0.09 -0.04 1.68 1.75 3d68A1 LYS 282 HE2 0.02 0.23 0.07 -0.04 2.99 3.26 3d68A1 LYS 282 HE3 0.02 -0.09 0.04 -0.04 2.99 2.91 3d68A1 ALA 283 H 0.20 0.17 0.36 -0.55 8.40 8.58 3d68A1 ALA 283 HA 0.30 0.18 0.62 -0.75 4.34 4.68 3d68A1 ALA 283 HB3 0.26 0.01 0.07 -0.04 1.41 1.71 3d68A1 TYR 284 H 0.38 0.66 0.36 -0.55 8.29 9.14 3d68A1 TYR 284 HA 0.42 0.19 0.94 -0.75 4.56 5.35 3d68A1 TYR 284 HB2 0.13 0.06 -0.11 -0.04 3.06 3.10 3d68A1 TYR 284 HB3 0.14 -0.03 0.08 -0.04 2.98 3.13 3d68A1 TYR 284 HD2 0.00 0.02 -0.16 -0.04 7.15 6.97 3d68A1 TYR 284 HE2 0.08 -0.06 -0.16 -0.04 6.85 6.67 3d68A1 ILE 285 H -0.00 0.59 0.30 -0.55 8.25 8.59 3d68A1 ILE 285 HA 0.14 0.29 1.01 -0.75 4.18 4.87 3d68A1 ILE 285 HB 0.01 0.01 0.20 -0.04 1.89 2.08 3d68A1 ILE 285 HG12 0.23 0.02 -0.14 -0.04 1.49 1.56 3d68A1 ILE 285 HG13 0.20 -0.03 -0.41 -0.04 1.21 0.92 3d68A1 ILE 285 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 3d68A1 ILE 285 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 3d68A1 SER 286 H 0.09 0.47 0.33 -0.55 8.46 8.81 3d68A1 SER 286 HA -0.06 0.11 1.19 -0.75 4.49 4.98 3d68A1 SER 286 HB2 0.16 -0.04 0.03 -0.04 3.95 4.06 3d68A1 SER 286 HB3 0.29 -0.03 0.18 -0.04 3.93 4.32 3d68A1 MET 287 H -0.07 0.80 0.39 -0.55 8.47 9.04 3d68A1 MET 287 HA 0.01 0.17 0.69 -0.75 4.52 4.64 3d68A1 MET 287 HB2 -0.01 -0.06 0.25 -0.04 2.15 2.29 3d68A1 MET 287 HB3 -0.03 0.02 0.15 -0.04 2.03 2.13 3d68A1 MET 287 HG2 -0.03 0.04 0.00 -0.04 2.63 2.59 3d68A1 MET 287 HG3 0.07 0.02 -0.04 -0.04 2.56 2.57 3d68A1 MET 287 HE3 -0.60 0.02 -0.01 -0.04 2.10 1.47 3d68A1 HIS 288 H 0.12 0.50 0.45 -0.55 8.41 8.93 3d68A1 HIS 288 HA 0.15 0.05 0.91 -0.75 4.63 4.99 3d68A1 HIS 288 HB2 0.11 0.12 -0.14 -0.04 3.26 3.31 3d68A1 HIS 288 HB3 0.14 0.05 0.08 -0.04 3.20 3.41 3d68A1 HIS 288 HD2 0.13 0.19 -0.27 -0.04 6.97 6.97 3d68A1 HIS 288 HE1 0.08 -0.12 -0.02 -0.04 7.75 7.65 3d68A1 SER 289 H 0.30 0.39 0.28 -0.55 8.46 8.88 3d68A1 SER 289 HA 0.17 -0.03 0.18 -0.75 4.49 4.05 3d68A1 SER 289 HB2 0.21 0.18 -0.06 -0.04 3.95 4.24 3d68A1 SER 289 HB3 0.20 0.00 -0.08 -0.04 3.93 4.00 3d68A1 TYR 290 H -0.35 0.14 0.05 -0.55 8.29 7.58 3d68A1 TYR 290 HA 0.02 0.13 0.04 -0.75 4.56 3.99 3d68A1 TYR 290 HB2 -0.09 -0.01 0.14 -0.04 3.06 3.06 3d68A1 TYR 290 HB3 -0.13 0.07 -0.03 -0.04 2.98 2.85 3d68A1 TYR 290 HD2 -0.59 0.09 -0.30 -0.04 7.15 6.31 3d68A1 TYR 290 HE2 -0.48 0.07 -0.22 -0.04 6.85 6.19 3d68A1 SER 291 H 0.15 0.24 0.14 -0.55 8.46 8.43 3d68A1 SER 291 HA 0.14 0.00 0.31 -0.75 4.49 4.19 3d68A1 SER 291 HB2 -0.04 -0.06 -0.00 -0.04 3.95 3.81 3d68A1 SER 291 HB3 0.07 0.13 0.45 -0.04 3.93 4.54 3d68A1 GLN 292 H -0.13 0.32 -0.14 -0.55 8.47 7.98 3d68A1 GLN 292 HA -0.75 0.17 0.38 -0.75 4.36 3.41 3d68A1 GLN 292 HB2 -0.48 0.17 0.02 -0.04 2.15 1.82 3d68A1 GLN 292 HB3 -1.25 0.04 0.19 -0.04 2.02 0.95 3d68A1 GLN 292 HG2 -0.72 -0.02 -0.17 -0.04 2.40 1.44 3d68A1 GLN 292 HG3 -0.29 -0.16 -0.27 -0.04 2.39 1.62 3d68A1 GLN 292 HE21 -0.13 -0.16 0.01 -0.04 6.97 6.65 3d68A1 GLN 292 HE22 -0.34 0.57 0.10 -0.04 7.69 7.97 3d68A1 HIS 293 H 0.07 0.29 0.21 -0.55 8.41 8.44 3d68A1 HIS 293 HA 0.15 0.43 0.93 -0.75 4.63 5.38 3d68A1 HIS 293 HB2 0.03 -0.16 -0.09 -0.04 3.26 3.00 3d68A1 HIS 293 HB3 0.06 0.01 -0.15 -0.04 3.20 3.07 3d68A1 HIS 293 HD2 0.02 -0.05 -0.28 -0.04 6.97 6.62 3d68A1 HIS 293 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.60 3d68A1 ILE 294 H 0.31 0.50 0.23 -0.55 8.25 8.74 3d68A1 ILE 294 HA 0.21 0.17 0.81 -0.75 4.18 4.62 3d68A1 ILE 294 HB 0.19 -0.03 0.13 -0.04 1.89 2.14 3d68A1 ILE 294 HG12 0.05 -0.00 0.02 -0.04 1.49 1.51 3d68A1 ILE 294 HG13 0.14 -0.03 -0.28 -0.04 1.21 0.99 3d68A1 ILE 294 HG23 0.17 -0.01 -0.10 -0.04 0.93 0.94 3d68A1 ILE 294 HD13 -0.15 0.01 -0.13 -0.04 0.88 0.56 3d68A1 VAL 295 H 0.19 0.58 0.26 -0.55 8.24 8.72 3d68A1 VAL 295 HA -0.01 0.35 1.15 -0.75 4.13 4.86 3d68A1 VAL 295 HB -0.18 -0.12 0.15 -0.04 2.12 1.92 3d68A1 VAL 295 HG13 -0.14 0.01 -0.19 -0.04 0.97 0.61 3d68A1 VAL 295 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.82 3d68A1 PHE 296 H -0.46 0.34 0.33 -0.55 8.34 8.00 3d68A1 PHE 296 HA -0.13 0.15 0.76 -0.75 4.62 4.65 3d68A1 PHE 296 HB2 -0.47 0.14 0.15 -0.04 3.15 2.92 3d68A1 PHE 296 HB3 -0.09 0.07 -0.26 -0.04 3.06 2.73 3d68A1 PHE 296 HD2 0.01 0.08 -0.34 -0.04 7.28 7.00 3d68A1 PHE 296 HE2 0.04 0.00 -0.08 -0.04 7.38 7.30 3d68A1 PHE 296 HZ -0.30 0.04 -0.03 -0.04 7.32 6.99 3d68A1 PRO 297 HA -0.22 -0.11 0.17 -0.51 4.44 3.76 3d68A1 PRO 297 HB2 -1.00 0.05 -0.06 -0.04 2.28 1.23 3d68A1 PRO 297 HB3 -0.80 -0.11 0.01 -0.04 2.02 1.08 3d68A1 PRO 297 HG2 -0.32 0.17 0.08 -0.04 2.03 1.92 3d68A1 PRO 297 HG3 -0.18 -0.07 -0.12 -0.04 2.03 1.61 3d68A1 PRO 297 HD2 -0.24 0.13 0.23 -0.04 3.68 3.76 3d68A1 PRO 297 HD3 -0.15 0.50 0.31 -0.04 3.65 4.27 3d68A1 TYR 298 H -0.53 0.07 0.13 -0.55 8.29 7.41 3d68A1 TYR 298 HA -0.49 -0.22 0.48 -0.75 4.56 3.58 3d68A1 TYR 298 HB2 -0.21 0.20 0.30 -0.04 3.06 3.31 3d68A1 TYR 298 HB3 -0.34 -0.01 0.05 -0.04 2.98 2.64 3d68A1 TYR 298 HD2 -0.52 -0.01 -0.09 -0.04 7.15 6.49 3d68A1 TYR 298 HE2 0.02 0.04 0.03 -0.04 6.85 6.90 3d68A1 SER 299 H -0.07 0.02 0.15 -0.55 8.46 8.01 3d68A1 SER 299 HA -0.08 0.11 0.55 -0.75 4.49 4.32 3d68A1 SER 299 HB2 0.01 0.11 0.03 -0.04 3.95 4.05 3d68A1 SER 299 HB3 -0.09 0.19 0.08 -0.04 3.93 4.07 3d68A1 TYR 300 H -0.09 -0.10 0.10 -0.55 8.29 7.65 3d68A1 TYR 300 HA 0.07 0.25 0.48 -0.75 4.56 4.61 3d68A1 TYR 300 HB2 0.12 0.05 0.07 -0.04 3.06 3.26 3d68A1 TYR 300 HB3 0.10 -0.11 0.04 -0.04 2.98 2.97 3d68A1 TYR 300 HD2 0.06 0.02 -0.20 -0.04 7.15 6.99 3d68A1 TYR 300 HE2 -0.14 0.12 -0.04 -0.04 6.85 6.74 3d68A1 THR 301 H -0.08 0.07 -0.34 -0.55 8.28 7.39 3d68A1 THR 301 HA 0.09 0.23 0.36 -0.75 4.39 4.31 3d68A1 THR 301 HB 0.06 -0.04 0.13 -0.04 4.32 4.43 3d68A1 THR 301 HG23 0.33 0.02 -0.22 -0.04 1.22 1.31 3d68A1 ARG 302 H 0.01 0.14 0.06 -0.55 8.46 8.12 3d68A1 ARG 302 HA -0.02 0.13 0.54 -0.75 4.34 4.24 3d68A1 ARG 302 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.83 3d68A1 ARG 302 HB3 -0.02 0.05 -0.00 -0.04 1.80 1.79 3d68A1 ARG 302 HG2 0.00 -0.10 -0.03 -0.04 1.67 1.50 3d68A1 ARG 302 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.64 3d68A1 ARG 302 HD2 -0.01 0.03 -0.07 -0.04 3.22 3.13 3d68A1 ARG 302 HD3 -0.01 0.03 -0.16 -0.04 3.22 3.03 3d68A1 SER 303 H -0.00 -0.03 -0.09 -0.55 8.46 7.78 3d68A1 SER 303 HA -0.02 0.09 0.37 -0.75 4.49 4.17 3d68A1 SER 303 HB2 0.01 0.13 -0.04 -0.04 3.95 4.00 3d68A1 SER 303 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 3d68A1 LYS 304 H -0.04 0.07 0.16 -0.55 8.42 8.05 3d68A1 LYS 304 HA -0.01 0.08 0.44 -0.75 4.32 4.09 3d68A1 LYS 304 HB2 -0.07 -0.00 0.10 -0.04 1.87 1.85 3d68A1 LYS 304 HB3 -0.14 0.02 0.11 -0.04 1.79 1.74 3d68A1 LYS 304 HG2 -0.68 0.02 0.07 -0.04 1.46 0.83 3d68A1 LYS 304 HG3 -0.20 -0.03 0.12 -0.04 1.46 1.32 3d68A1 LYS 304 HD2 -0.15 0.01 0.03 -0.04 1.69 1.54 3d68A1 LYS 304 HD3 -0.54 -0.03 0.01 -0.04 1.68 1.09 3d68A1 LYS 304 HE2 -0.13 -0.00 0.03 -0.04 2.99 2.85 3d68A1 LYS 304 HE3 -0.09 0.01 0.01 -0.04 2.99 2.88 3d68A1 SER 305 H 0.05 0.16 0.22 -0.55 8.46 8.35 3d68A1 SER 305 HA 0.17 0.11 0.60 -0.75 4.49 4.62 3d68A1 SER 305 HB2 -0.33 -0.13 0.01 -0.04 3.95 3.46 3d68A1 SER 305 HB3 -0.96 0.04 -0.00 -0.04 3.93 2.97 3d68A1 LYS 306 H 0.18 0.20 0.13 -0.55 8.42 8.38 3d68A1 LYS 306 HA 0.09 0.19 0.53 -0.75 4.32 4.37 3d68A1 LYS 306 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 3d68A1 LYS 306 HB3 0.08 0.04 0.08 -0.04 1.79 1.95 3d68A1 LYS 306 HG2 0.03 0.04 0.01 -0.04 1.46 1.51 3d68A1 LYS 306 HG3 0.05 -0.04 0.24 -0.04 1.46 1.67 3d68A1 LYS 306 HD2 0.05 -0.01 0.05 -0.04 1.69 1.75 3d68A1 LYS 306 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 3d68A1 LYS 306 HE2 0.02 0.02 0.03 -0.04 2.99 3.03 3d68A1 LYS 306 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 3d68A1 ASP 307 H 0.12 0.07 -0.26 -0.55 8.40 7.78 3d68A1 ASP 307 HA 0.04 0.22 0.79 -0.75 4.63 4.92 3d68A1 ASP 307 HB2 0.09 0.06 0.06 -0.04 2.71 2.88 3d68A1 ASP 307 HB3 -0.01 -0.01 0.14 -0.04 2.70 2.78 3d68A1 HIS 308 H 0.13 0.40 -0.53 -0.55 8.41 7.87 3d68A1 HIS 308 HA -0.02 0.03 0.26 -0.75 4.63 4.14 3d68A1 HIS 308 HB2 0.05 -0.06 0.14 -0.04 3.26 3.36 3d68A1 HIS 308 HB3 0.05 0.09 0.06 -0.04 3.20 3.36 3d68A1 HIS 308 HD2 0.22 0.02 0.09 -0.04 6.97 7.26 3d68A1 HIS 308 HE1 0.09 0.04 -0.02 -0.04 7.75 7.83 3d68A1 GLU 309 H 0.10 0.17 -0.23 -0.55 8.60 8.10 3d68A1 GLU 309 HA 0.02 0.10 0.45 -0.75 4.29 4.10 3d68A1 GLU 309 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 3d68A1 GLU 309 HB3 0.04 0.06 -0.04 -0.04 1.99 2.01 3d68A1 GLU 309 HG2 0.11 0.02 0.02 -0.04 2.34 2.45 3d68A1 GLU 309 HG3 0.14 -0.01 0.01 -0.04 2.34 2.44 3d68A1 GLU 310 H 0.00 0.11 -0.07 -0.55 8.60 8.10 3d68A1 GLU 310 HA 0.01 0.05 0.37 -0.75 4.29 3.96 3d68A1 GLU 310 HB2 0.05 -0.01 0.13 -0.04 2.09 2.21 3d68A1 GLU 310 HB3 0.05 0.06 0.06 -0.04 1.99 2.12 3d68A1 GLU 310 HG2 0.19 -0.04 -0.02 -0.04 2.34 2.43 3d68A1 GLU 310 HG3 0.14 0.02 0.03 -0.04 2.34 2.49 3d68A1 LEU 311 H -0.18 0.72 -0.09 -0.55 8.37 8.28 3d68A1 LEU 311 HA -0.06 0.04 0.42 -0.75 4.35 3.99 3d68A1 LEU 311 HB2 -0.83 0.01 -0.02 -0.04 1.64 0.76 3d68A1 LEU 311 HB3 -1.13 -0.03 -0.05 -0.04 1.64 0.38 3d68A1 LEU 311 HG -0.17 0.08 -0.01 -0.04 1.64 1.49 3d68A1 LEU 311 HD13 -0.31 0.00 -0.03 -0.04 0.93 0.55 3d68A1 LEU 311 HD23 -0.17 0.07 0.00 -0.04 0.89 0.76 3d68A1 SER 312 H -0.49 0.60 -0.15 -0.55 8.46 7.87 3d68A1 SER 312 HA 0.11 -0.07 0.42 -0.75 4.49 4.19 3d68A1 SER 312 HB2 -0.12 0.26 0.25 -0.04 3.95 4.31 3d68A1 SER 312 HB3 0.12 -0.04 -0.09 -0.04 3.93 3.88 3d68A1 LEU 313 H -0.09 0.42 -0.28 -0.55 8.37 7.88 3d68A1 LEU 313 HA -0.05 0.02 0.51 -0.75 4.35 4.07 3d68A1 LEU 313 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 3d68A1 LEU 313 HB3 -0.04 0.12 0.21 -0.04 1.64 1.89 3d68A1 LEU 313 HG -0.04 -0.05 -0.04 -0.04 1.64 1.47 3d68A1 LEU 313 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 3d68A1 LEU 313 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 3d68A1 VAL 314 H -0.15 0.73 0.07 -0.55 8.24 8.34 3d68A1 VAL 314 HA -0.32 0.03 0.26 -0.75 4.13 3.34 3d68A1 VAL 314 HB 0.01 0.05 0.14 -0.04 2.12 2.27 3d68A1 VAL 314 HG13 -0.42 -0.01 -0.23 -0.04 0.97 0.28 3d68A1 VAL 314 HG23 -0.83 0.02 -0.00 -0.04 0.95 0.10 3d68A1 ALA 315 H -0.08 0.64 -0.23 -0.55 8.40 8.19 3d68A1 ALA 315 HA -0.24 -0.03 0.28 -0.75 4.34 3.60 3d68A1 ALA 315 HB3 0.27 0.00 0.01 -0.04 1.41 1.65 3d68A1 SER 316 H -0.37 0.76 -0.09 -0.55 8.46 8.22 3d68A1 SER 316 HA -1.16 -0.05 0.31 -0.75 4.49 2.83 3d68A1 SER 316 HB2 -0.26 -0.08 0.10 -0.04 3.95 3.67 3d68A1 SER 316 HB3 -0.32 0.15 0.20 -0.04 3.93 3.91 3d68A1 GLU 317 H -0.21 0.72 -0.24 -0.55 8.60 8.31 3d68A1 GLU 317 HA -0.12 -0.03 0.37 -0.75 4.29 3.75 3d68A1 GLU 317 HB2 -0.13 0.17 0.06 -0.04 2.09 2.15 3d68A1 GLU 317 HB3 -0.13 0.04 0.00 -0.04 1.99 1.86 3d68A1 GLU 317 HG2 -0.05 -0.00 -0.03 -0.04 2.34 2.21 3d68A1 GLU 317 HG3 -0.07 -0.03 0.02 -0.04 2.34 2.21 3d68A1 ALA 318 H -0.23 0.53 -0.08 -0.55 8.40 8.07 3d68A1 ALA 318 HA -0.16 0.02 0.55 -0.75 4.34 4.00 3d68A1 ALA 318 HB3 -0.25 -0.01 0.09 -0.04 1.41 1.20 3d68A1 VAL 319 H -0.21 0.71 -0.02 -0.55 8.24 8.16 3d68A1 VAL 319 HA -0.15 -0.04 0.48 -0.75 4.13 3.67 3d68A1 VAL 319 HB -0.15 0.17 0.14 -0.04 2.12 2.23 3d68A1 VAL 319 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 3d68A1 VAL 319 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 3d68A1 ARG 320 H -0.12 0.69 -0.06 -0.55 8.46 8.41 3d68A1 ARG 320 HA -0.04 -0.01 0.36 -0.75 4.34 3.89 3d68A1 ARG 320 HB2 -0.07 0.07 0.10 -0.04 1.90 1.95 3d68A1 ARG 320 HB3 -0.08 0.17 0.07 -0.04 1.80 1.92 3d68A1 ARG 320 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.55 3d68A1 ARG 320 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 3d68A1 ARG 320 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3d68A1 ARG 320 HD3 -0.05 0.04 -0.03 -0.04 3.22 3.13 3d68A1 ALA 321 H -0.10 0.38 -0.46 -0.55 8.40 7.68 3d68A1 ALA 321 HA -0.06 0.00 0.45 -0.75 4.34 3.99 3d68A1 ALA 321 HB3 -0.09 0.04 0.05 -0.04 1.41 1.37 3d68A1 ILE 322 H -0.13 0.49 -0.09 -0.55 8.25 7.97 3d68A1 ILE 322 HA -0.10 -0.03 0.41 -0.75 4.18 3.70 3d68A1 ILE 322 HB -0.20 0.18 0.15 -0.04 1.89 1.98 3d68A1 ILE 322 HG12 -0.32 0.02 -0.10 -0.04 1.49 1.05 3d68A1 ILE 322 HG13 -0.25 0.19 0.04 -0.04 1.21 1.15 3d68A1 ILE 322 HG23 -0.25 -0.02 -0.18 -0.04 0.93 0.43 3d68A1 ILE 322 HD13 -0.86 -0.05 -0.15 -0.04 0.88 -0.23 3d68A1 GLU 323 H -0.04 0.49 -0.22 -0.55 8.60 8.28 3d68A1 GLU 323 HA 0.02 0.16 0.32 -0.75 4.29 4.03 3d68A1 GLU 323 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 3d68A1 GLU 323 HB3 0.00 -0.02 -0.07 -0.04 1.99 1.86 3d68A1 GLU 323 HG2 0.03 -0.07 -0.00 -0.04 2.34 2.25 3d68A1 GLU 323 HG3 0.04 0.15 0.05 -0.04 2.34 2.54 3d68A1 LYS 324 H -0.03 0.26 -0.53 -0.55 8.42 7.57 3d68A1 LYS 324 HA -0.00 0.06 0.45 -0.75 4.32 4.07 3d68A1 LYS 324 HB2 -0.02 0.17 0.17 -0.04 1.87 2.14 3d68A1 LYS 324 HB3 -0.01 -0.06 -0.10 -0.04 1.79 1.57 3d68A1 LYS 324 HG2 -0.01 -0.07 0.00 -0.04 1.46 1.34 3d68A1 LYS 324 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 3d68A1 LYS 324 HD2 -0.03 0.15 -0.03 -0.04 1.69 1.74 3d68A1 LYS 324 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.57 3d68A1 LYS 324 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3d68A1 LYS 324 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 3d68A1 ILE 325 H -0.02 0.40 -0.02 -0.55 8.25 8.06 3d68A1 ILE 325 HA 0.01 -0.00 0.45 -0.75 4.18 3.88 3d68A1 ILE 325 HB -0.01 0.07 0.16 -0.04 1.89 2.06 3d68A1 ILE 325 HG12 0.03 -0.05 0.02 -0.04 1.49 1.45 3d68A1 ILE 325 HG13 0.01 0.03 0.03 -0.04 1.21 1.24 3d68A1 ILE 325 HG23 0.01 -0.03 -0.29 -0.04 0.93 0.58 3d68A1 ILE 325 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 3d68A1 SER 326 H 0.00 0.61 -0.20 -0.55 8.46 8.32 3d68A1 SER 326 HA 0.02 0.19 1.08 -0.75 4.49 5.03 3d68A1 SER 326 HB2 0.04 -0.11 -0.01 -0.04 3.95 3.83 3d68A1 SER 326 HB3 0.02 0.01 -0.14 -0.04 3.93 3.77 3d68A1 LYS 327 H 0.02 0.22 -0.03 -0.55 8.42 8.07 3d68A1 LYS 327 HA 0.02 0.04 0.27 -0.75 4.32 3.89 3d68A1 LYS 327 HB2 0.04 0.04 -0.33 -0.04 1.87 1.57 3d68A1 LYS 327 HB3 0.03 -0.06 0.01 -0.04 1.79 1.74 3d68A1 LYS 327 HG2 0.03 0.04 -0.01 -0.04 1.46 1.48 3d68A1 LYS 327 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.38 3d68A1 LYS 327 HD2 0.06 0.02 -0.12 -0.04 1.69 1.61 3d68A1 LYS 327 HD3 0.06 -0.03 -0.09 -0.04 1.68 1.59 3d68A1 LYS 327 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 3d68A1 LYS 327 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 3d68A1 ASN 328 H 0.03 0.06 -0.03 -0.55 8.53 8.04 3d68A1 ASN 328 HA 0.03 0.28 0.70 -0.75 4.76 5.02 3d68A1 ASN 328 HB2 0.02 -0.06 0.13 -0.04 2.88 2.93 3d68A1 ASN 328 HB3 0.02 0.01 0.17 -0.04 2.79 2.95 3d68A1 ASN 328 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 3d68A1 ASN 328 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.67 3d68A1 ILE 329 H 0.05 0.46 -0.12 -0.55 8.25 8.08 3d68A1 ILE 329 HA 0.04 -0.00 0.68 -0.75 4.18 4.14 3d68A1 ILE 329 HB 0.09 0.31 0.08 -0.04 1.89 2.33 3d68A1 ILE 329 HG12 0.07 -0.01 -0.09 -0.04 1.49 1.41 3d68A1 ILE 329 HG13 0.09 -0.05 -0.06 -0.04 1.21 1.14 3d68A1 ILE 329 HG23 0.22 -0.03 -0.35 -0.04 0.93 0.72 3d68A1 ILE 329 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.76 3d68A1 ARG 330 H 0.02 0.12 0.10 -0.55 8.46 8.15 3d68A1 ARG 330 HA 0.09 0.21 0.90 -0.75 4.34 4.78 3d68A1 ARG 330 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 3d68A1 ARG 330 HB3 0.01 0.00 -0.05 -0.04 1.80 1.72 3d68A1 ARG 330 HG2 0.04 -0.04 -0.04 -0.04 1.67 1.59 3d68A1 ARG 330 HG3 0.07 0.09 0.04 -0.04 1.67 1.82 3d68A1 ARG 330 HD2 0.04 -0.02 -0.33 -0.04 3.22 2.86 3d68A1 ARG 330 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.09 3d68A1 TYR 331 H 0.26 0.18 0.07 -0.55 8.29 8.24 3d68A1 TYR 331 HA -0.06 0.37 0.82 -0.75 4.56 4.93 3d68A1 TYR 331 HB2 0.00 -0.03 0.01 -0.04 3.06 3.00 3d68A1 TYR 331 HB3 0.02 0.02 -0.14 -0.04 2.98 2.84 3d68A1 TYR 331 HD2 -0.01 -0.02 -0.43 -0.04 7.15 6.64 3d68A1 TYR 331 HE2 -0.02 0.02 -0.15 -0.04 6.85 6.66 3d68A1 THR 332 H 0.01 0.62 0.33 -0.55 8.28 8.69 3d68A1 THR 332 HA 0.26 0.16 0.81 -0.75 4.39 4.87 3d68A1 THR 332 HB 0.12 -0.02 0.11 -0.04 4.32 4.49 3d68A1 THR 332 HG23 0.06 -0.00 -0.08 -0.04 1.22 1.16 3d68A1 TYR 333 H 0.00 0.27 0.22 -0.55 8.29 8.23 3d68A1 TYR 333 HA 0.15 0.25 0.99 -0.75 4.56 5.20 3d68A1 TYR 333 HB2 0.22 0.04 0.11 -0.04 3.06 3.39 3d68A1 TYR 333 HB3 0.14 -0.05 -0.22 -0.04 2.98 2.81 3d68A1 TYR 333 HD2 0.18 -0.05 -0.09 -0.04 7.15 7.15 3d68A1 TYR 333 HE2 0.07 0.02 0.03 -0.04 6.85 6.93 3d68A1 GLY 334 H 0.10 0.48 0.39 -0.55 8.43 8.85 3d68A1 GLY 334 HA2 -0.03 0.02 0.27 -0.51 4.01 3.76 3d68A1 GLY 334 HA3 -0.20 0.18 0.77 -0.51 4.01 4.25 3d68A1 GLN 335 H -0.32 0.15 0.16 -0.55 8.47 7.92 3d68A1 GLN 335 HA -0.90 0.24 0.55 -0.75 4.36 3.49 3d68A1 GLN 335 HB2 -0.00 0.01 0.17 -0.04 2.15 2.28 3d68A1 GLN 335 HB3 -0.11 -0.07 0.16 -0.04 2.02 1.96 3d68A1 GLN 335 HG2 -0.12 -0.21 -0.08 -0.04 2.40 1.94 3d68A1 GLN 335 HG3 -0.13 0.18 0.03 -0.04 2.39 2.43 3d68A1 GLN 335 HE21 0.01 0.25 -0.70 -0.04 6.97 6.50 3d68A1 GLN 335 HE22 0.01 0.08 0.02 -0.04 7.69 7.76 3d68A1 GLY 336 H -0.33 0.56 0.24 -0.55 8.43 8.35 3d68A1 GLY 336 HA2 -0.24 0.01 0.40 -0.51 4.01 3.67 3d68A1 GLY 336 HA3 -0.19 -0.04 0.32 -0.51 4.01 3.59 3d68A1 SER 337 H -0.13 0.45 0.08 -0.55 8.46 8.32 3d68A1 SER 337 HA -0.08 0.05 -0.02 -0.75 4.49 3.68 3d68A1 SER 337 HB2 -0.02 -0.11 -0.32 -0.04 3.95 3.45 3d68A1 SER 337 HB3 -0.04 -0.05 -0.26 -0.04 3.93 3.54 3d68A1 GLU 338 H -0.13 0.11 -0.46 -0.55 8.60 7.58 3d68A1 GLU 338 HA -0.06 0.06 0.30 -0.75 4.29 3.83 3d68A1 GLU 338 HB2 -0.10 -0.05 0.10 -0.04 2.09 2.00 3d68A1 GLU 338 HB3 -0.08 0.03 -0.17 -0.04 1.99 1.72 3d68A1 GLU 338 HG2 -0.04 0.02 -0.00 -0.04 2.34 2.28 3d68A1 GLU 338 HG3 -0.05 0.01 -0.02 -0.04 2.34 2.24 3d68A1 THR 339 H -0.18 0.41 -0.12 -0.55 8.28 7.85 3d68A1 THR 339 HA -0.13 0.09 0.35 -0.75 4.39 3.95 3d68A1 THR 339 HB -0.24 -0.04 -0.19 -0.04 4.32 3.80 3d68A1 THR 339 HG23 -0.33 -0.01 -0.36 -0.04 1.22 0.48 3d68A1 LEU 340 H -0.27 0.12 -0.01 -0.55 8.37 7.66 3d68A1 LEU 340 HA -0.24 0.12 0.75 -0.75 4.35 4.23 3d68A1 LEU 340 HB2 -0.42 0.01 0.21 -0.04 1.64 1.40 3d68A1 LEU 340 HB3 -0.85 -0.01 0.05 -0.04 1.64 0.79 3d68A1 LEU 340 HG -0.42 -0.02 -0.16 -0.04 1.64 1.00 3d68A1 LEU 340 HD13 -0.22 -0.04 -0.07 -0.04 0.93 0.56 3d68A1 LEU 340 HD23 -0.18 0.01 -0.06 -0.04 0.89 0.63 3d68A1 TYR 341 H -0.49 0.26 0.10 -0.55 8.29 7.61 3d68A1 TYR 341 HA -0.06 0.26 0.34 -0.75 4.56 4.35 3d68A1 TYR 341 HB2 -0.04 -0.10 0.04 -0.04 3.06 2.92 3d68A1 TYR 341 HB3 -0.06 0.25 0.09 -0.04 2.98 3.23 3d68A1 TYR 341 HD2 -0.06 0.22 -0.54 -0.04 7.15 6.74 3d68A1 TYR 341 HE2 -0.06 0.03 -0.12 -0.04 6.85 6.66 3d68A1 LEU 342 H 0.15 0.12 0.06 -0.55 8.37 8.15 3d68A1 LEU 342 HA 0.05 0.14 0.37 -0.75 4.35 4.16 3d68A1 LEU 342 HB2 0.07 -0.05 0.08 -0.04 1.64 1.69 3d68A1 LEU 342 HB3 0.07 0.11 -0.17 -0.04 1.64 1.60 3d68A1 LEU 342 HG 0.03 -0.02 -0.11 -0.04 1.64 1.50 3d68A1 LEU 342 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3d68A1 LEU 342 HD23 0.06 0.01 -0.36 -0.04 0.89 0.55 3d68A1 ALA 343 H 0.04 0.36 0.14 -0.55 8.40 8.40 3d68A1 ALA 343 HA 0.10 0.20 0.59 -0.75 4.34 4.48 3d68A1 ALA 343 HB3 0.09 -0.02 -0.04 -0.04 1.41 1.40 3d68A1 PRO 344 HA 0.22 -0.13 0.46 -0.51 4.44 4.48 3d68A1 PRO 344 HB2 0.10 -0.07 -0.40 -0.04 2.28 1.88 3d68A1 PRO 344 HB3 0.16 0.02 -0.09 -0.04 2.02 2.08 3d68A1 PRO 344 HG2 -0.08 -0.09 -0.17 -0.04 2.03 1.65 3d68A1 PRO 344 HG3 0.01 0.14 -0.23 -0.04 2.03 1.91 3d68A1 PRO 344 HD2 0.02 0.07 -0.28 -0.04 3.68 3.45 3d68A1 PRO 344 HD3 0.06 0.48 0.01 -0.04 3.65 4.15 3d68A1 GLY 345 H 0.24 -0.04 -0.00 -0.55 8.43 8.09 3d68A1 GLY 345 HA2 0.38 0.11 0.14 -0.51 4.01 4.13 3d68A1 GLY 345 HA3 0.25 0.28 0.25 -0.51 4.01 4.29 3d68A1 GLY 346 H 0.21 0.00 -0.14 -0.55 8.43 7.96 3d68A1 GLY 346 HA2 0.16 0.24 0.60 -0.51 4.01 4.50 3d68A1 GLY 346 HA3 0.10 0.05 0.21 -0.51 4.01 3.86 3d68A1 GLY 347 H -0.60 0.24 0.12 -0.55 8.43 7.64 3d68A1 GLY 347 HA2 -0.83 0.04 0.31 -0.51 4.01 3.02 3d68A1 GLY 347 HA3 -1.12 0.12 0.27 -0.51 4.01 2.77 3d68A1 ASP 348 H -0.01 0.09 -0.30 -0.55 8.40 7.64 3d68A1 ASP 348 HA -0.15 0.14 0.16 -0.75 4.63 4.02 3d68A1 ASP 348 HB2 0.17 0.11 -0.23 -0.04 2.71 2.73 3d68A1 ASP 348 HB3 0.29 0.04 -0.08 -0.04 2.70 2.90 3d68A1 ASP 349 H 0.07 0.12 -0.29 -0.55 8.40 7.75 3d68A1 ASP 349 HA 0.03 0.03 0.34 -0.75 4.63 4.28 3d68A1 ASP 349 HB2 0.30 0.06 0.10 -0.04 2.71 3.13 3d68A1 ASP 349 HB3 0.43 0.02 0.01 -0.04 2.70 3.12 3d68A1 TRP 350 H 0.30 0.44 -0.14 -0.55 7.97 8.02 3d68A1 TRP 350 HA 0.10 0.03 0.30 -0.75 4.62 4.30 3d68A1 TRP 350 HB2 0.11 -0.14 -0.26 -0.04 3.23 2.90 3d68A1 TRP 350 HB3 -0.11 0.07 0.08 -0.04 3.23 3.24 3d68A1 TRP 350 HD1 0.05 0.22 -0.23 -0.04 7.22 7.22 3d68A1 TRP 350 HE1 0.01 0.08 -0.06 -0.04 10.20 10.19 3d68A1 TRP 350 HE3 -0.21 -0.02 -0.02 -0.04 7.59 7.29 3d68A1 TRP 350 HZ2 -0.01 0.07 -0.05 -0.04 7.44 7.40 3d68A1 TRP 350 HZ3 -0.10 0.01 -0.08 -0.04 7.13 6.92 3d68A1 TRP 350 HH2 -0.03 0.19 0.06 -0.04 7.19 7.36 3d68A1 ILE 351 H -0.01 0.67 -0.12 -0.55 8.25 8.24 3d68A1 ILE 351 HA -1.11 0.06 0.06 -0.75 4.18 2.44 3d68A1 ILE 351 HB -0.32 -0.04 -0.02 -0.04 1.89 1.47 3d68A1 ILE 351 HG12 -0.40 0.04 -0.07 -0.04 1.49 1.02 3d68A1 ILE 351 HG13 -0.71 -0.02 -0.08 -0.04 1.21 0.36 3d68A1 ILE 351 HG23 -0.24 0.04 -0.28 -0.04 0.93 0.40 3d68A1 ILE 351 HD13 -0.13 0.00 -0.14 -0.04 0.88 0.57 3d68A1 TYR 352 H -0.02 0.28 -0.36 -0.55 8.29 7.64 3d68A1 TYR 352 HA -0.17 0.38 0.46 -0.75 4.56 4.48 3d68A1 TYR 352 HB2 -0.16 0.03 0.13 -0.04 3.06 3.02 3d68A1 TYR 352 HB3 -0.13 -0.05 0.17 -0.04 2.98 2.93 3d68A1 TYR 352 HD2 -0.17 0.10 -0.10 -0.04 7.15 6.95 3d68A1 TYR 352 HE2 -0.18 0.01 0.03 -0.04 6.85 6.66 3d68A1 ASP 353 H 0.14 0.50 -0.03 -0.55 8.40 8.47 3d68A1 ASP 353 HA 0.10 -0.02 0.43 -0.75 4.63 4.38 3d68A1 ASP 353 HB2 0.07 0.21 0.19 -0.04 2.71 3.14 3d68A1 ASP 353 HB3 0.05 -0.01 0.03 -0.04 2.70 2.73 3d68A1 LEU 354 H -0.33 0.22 -0.70 -0.55 8.37 7.02 3d68A1 LEU 354 HA -0.23 0.08 0.50 -0.75 4.35 3.94 3d68A1 LEU 354 HB2 -0.77 0.01 -0.04 -0.04 1.64 0.80 3d68A1 LEU 354 HB3 -0.61 0.09 -0.03 -0.04 1.64 1.05 3d68A1 LEU 354 HG -0.30 0.04 0.11 -0.04 1.64 1.46 3d68A1 LEU 354 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.69 3d68A1 LEU 354 HD23 -0.85 -0.03 -0.07 -0.04 0.89 -0.09 3d68A1 GLY 355 H -0.30 0.41 -0.57 -0.55 8.43 7.42 3d68A1 GLY 355 HA2 -0.24 -0.06 0.20 -0.51 4.01 3.40 3d68A1 GLY 355 HA3 -0.20 0.18 0.71 -0.51 4.01 4.19 3d68A1 ILE 356 H -0.25 0.35 -0.03 -0.55 8.25 7.77 3d68A1 ILE 356 HA -0.12 0.12 0.25 -0.75 4.18 3.68 3d68A1 ILE 356 HB -0.08 -0.13 -0.19 -0.04 1.89 1.45 3d68A1 ILE 356 HG12 -0.21 0.14 -0.09 -0.04 1.49 1.28 3d68A1 ILE 356 HG13 -0.07 -0.12 -0.21 -0.04 1.21 0.77 3d68A1 ILE 356 HG23 0.09 -0.01 -0.50 -0.04 0.93 0.47 3d68A1 ILE 356 HD13 -0.08 0.05 -0.12 -0.04 0.88 0.69 3d68A1 LYS 357 H -0.24 0.24 0.28 -0.55 8.42 8.14 3d68A1 LYS 357 HA -0.43 0.00 0.33 -0.75 4.32 3.47 3d68A1 LYS 357 HB2 -0.39 0.12 0.22 -0.04 1.87 1.78 3d68A1 LYS 357 HB3 -1.03 0.03 0.15 -0.04 1.79 0.89 3d68A1 LYS 357 HG2 -0.47 -0.07 -0.02 -0.04 1.46 0.86 3d68A1 LYS 357 HG3 -0.27 -0.07 0.07 -0.04 1.46 1.14 3d68A1 LYS 357 HD2 -0.14 -0.07 0.01 -0.04 1.69 1.45 3d68A1 LYS 357 HD3 -0.21 0.07 0.05 -0.04 1.68 1.55 3d68A1 LYS 357 HE2 -0.47 0.06 0.02 -0.04 2.99 2.56 3d68A1 LYS 357 HE3 -0.18 -0.07 -0.02 -0.04 2.99 2.67 3d68A1 TYR 358 H -0.07 0.30 -0.09 -0.55 8.29 7.88 3d68A1 TYR 358 HA -0.01 0.07 0.51 -0.75 4.56 4.38 3d68A1 TYR 358 HB2 0.17 0.10 0.36 -0.04 3.06 3.65 3d68A1 TYR 358 HB3 0.36 -0.03 0.07 -0.04 2.98 3.34 3d68A1 TYR 358 HD2 0.14 0.14 0.02 -0.04 7.15 7.41 3d68A1 TYR 358 HE2 0.12 0.00 -0.04 -0.04 6.85 6.89 3d68A1 SER 359 H -0.18 0.32 0.21 -0.55 8.46 8.26 3d68A1 SER 359 HA 0.26 0.23 0.99 -0.75 4.49 5.22 3d68A1 SER 359 HB2 0.10 0.08 -0.10 -0.04 3.95 3.99 3d68A1 SER 359 HB3 0.02 -0.03 0.15 -0.04 3.93 4.02 3d68A1 PHE 360 H 0.38 0.84 0.47 -0.55 8.34 9.47 3d68A1 PHE 360 HA 0.19 0.23 1.04 -0.75 4.62 5.32 3d68A1 PHE 360 HB2 0.11 0.01 0.07 -0.04 3.15 3.30 3d68A1 PHE 360 HB3 0.11 0.01 -0.03 -0.04 3.06 3.10 3d68A1 PHE 360 HD2 0.17 0.09 -0.22 -0.04 7.28 7.28 3d68A1 PHE 360 HE2 0.04 0.02 -0.13 -0.04 7.38 7.28 3d68A1 PHE 360 HZ -0.09 -0.01 -0.02 -0.04 7.32 7.16 3d68A1 THR 361 H 0.27 0.68 0.25 -0.55 8.28 8.93 3d68A1 THR 361 HA 0.24 0.11 0.89 -0.75 4.39 4.87 3d68A1 THR 361 HB 0.12 -0.05 0.09 -0.04 4.32 4.44 3d68A1 THR 361 HG23 0.17 0.03 -0.20 -0.04 1.22 1.18 3d68A1 ILE 362 H 0.15 0.33 0.08 -0.55 8.25 8.27 3d68A1 ILE 362 HA 0.16 0.28 1.20 -0.75 4.18 5.07 3d68A1 ILE 362 HB -0.01 -0.09 0.10 -0.04 1.89 1.84 3d68A1 ILE 362 HG12 0.03 0.05 -0.08 -0.04 1.49 1.45 3d68A1 ILE 362 HG13 0.05 -0.10 -0.20 -0.04 1.21 0.92 3d68A1 ILE 362 HG23 0.04 0.01 -0.23 -0.04 0.93 0.72 3d68A1 ILE 362 HD13 -0.15 0.01 -0.10 -0.04 0.88 0.60 3d68A1 GLU 363 H 0.19 0.72 0.22 -0.55 8.60 9.18 3d68A1 GLU 363 HA 0.18 0.00 0.50 -0.75 4.29 4.22 3d68A1 GLU 363 HB2 0.18 -0.03 0.08 -0.04 2.09 2.28 3d68A1 GLU 363 HB3 0.11 0.04 -0.32 -0.04 1.99 1.78 3d68A1 GLU 363 HG2 0.09 -0.05 -0.22 -0.04 2.34 2.13 3d68A1 GLU 363 HG3 0.08 -0.05 -0.22 -0.04 2.34 2.11 3d68A1 LEU 364 H 0.15 0.69 0.16 -0.55 8.37 8.82 3d68A1 LEU 364 HA 0.20 0.13 0.34 -0.75 4.35 4.27 3d68A1 LEU 364 HB2 0.12 0.09 0.18 -0.04 1.64 1.99 3d68A1 LEU 364 HB3 0.09 -0.23 0.22 -0.04 1.64 1.69 3d68A1 LEU 364 HG 0.01 0.02 0.03 -0.04 1.64 1.66 3d68A1 LEU 364 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 3d68A1 LEU 364 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.73 3d68A1 ARG 365 H 0.09 0.14 0.15 -0.55 8.46 8.29 3d68A1 ARG 365 HA -0.07 0.08 -0.05 -0.75 4.34 3.54 3d68A1 ARG 365 HB2 0.06 0.01 0.17 -0.04 1.90 2.11 3d68A1 ARG 365 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.84 3d68A1 ARG 365 HG2 -0.06 -0.09 0.03 -0.04 1.67 1.51 3d68A1 ARG 365 HG3 -0.04 0.05 -0.01 -0.04 1.67 1.62 3d68A1 ARG 365 HD2 0.12 0.08 -0.04 -0.04 3.22 3.34 3d68A1 ARG 365 HD3 0.08 -0.01 0.03 -0.04 3.22 3.27 3d68A1 ASP 366 H -0.02 0.78 0.48 -0.55 8.40 9.09 3d68A1 ASP 366 HA -0.14 0.11 0.18 -0.75 4.63 4.03 3d68A1 ASP 366 HB2 -0.16 0.23 -0.31 -0.04 2.71 2.43 3d68A1 ASP 366 HB3 -0.35 0.05 0.12 -0.04 2.70 2.48 3d68A1 THR 367 H -0.11 0.16 0.14 -0.55 8.28 7.91 3d68A1 THR 367 HA 0.05 0.29 0.94 -0.75 4.39 4.91 3d68A1 THR 367 HB 0.02 0.11 0.19 -0.04 4.32 4.59 3d68A1 THR 367 HG23 -0.08 0.04 0.01 -0.04 1.22 1.15 3d68A1 GLY 368 H -0.33 -0.16 -0.20 -0.55 8.43 7.20 3d68A1 GLY 368 HA2 -0.54 0.03 0.16 -0.51 4.01 3.16 3d68A1 GLY 368 HA3 -0.17 0.35 0.68 -0.51 4.01 4.35 3d68A1 THR 369 H -0.19 0.04 -0.05 -0.55 8.28 7.53 3d68A1 THR 369 HA -0.28 0.15 0.33 -0.75 4.39 3.83 3d68A1 THR 369 HB -0.14 -0.11 0.07 -0.04 4.32 4.09 3d68A1 THR 369 HG23 -0.37 0.04 -0.02 -0.04 1.22 0.83 3d68A1 TYR 370 H -0.10 -0.18 -0.17 -0.55 8.29 7.29 3d68A1 TYR 370 HA -0.06 0.31 0.89 -0.75 4.56 4.94 3d68A1 TYR 370 HB2 -0.17 -0.10 -0.12 -0.04 3.06 2.63 3d68A1 TYR 370 HB3 -0.07 0.12 -0.42 -0.04 2.98 2.57 3d68A1 TYR 370 HD2 -0.12 -0.03 -0.03 -0.04 7.15 6.92 3d68A1 TYR 370 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 3d68A1 GLY 371 H -0.31 -0.17 -0.09 -0.55 8.43 7.31 3d68A1 GLY 371 HA2 -1.49 -0.01 0.21 -0.51 4.01 2.20 3d68A1 GLY 371 HA3 -0.71 0.16 0.21 -0.51 4.01 3.15 3d68A1 PHE 372 H -1.66 0.19 0.13 -0.55 8.34 6.45 3d68A1 PHE 372 HA -0.24 0.04 0.48 -0.75 4.62 4.15 3d68A1 PHE 372 HB2 -0.79 0.02 0.03 -0.04 3.15 2.36 3d68A1 PHE 372 HB3 -0.48 0.28 0.21 -0.04 3.06 3.03 3d68A1 PHE 372 HD2 -0.96 -0.03 -0.08 -0.04 7.28 6.17 3d68A1 PHE 372 HE2 -0.50 0.10 -0.08 -0.04 7.38 6.86 3d68A1 PHE 372 HZ -0.29 0.11 0.02 -0.04 7.32 7.12 3d68A1 LEU 373 H -0.08 0.34 -0.47 -0.55 8.37 7.61 3d68A1 LEU 373 HA -0.24 0.19 0.48 -0.75 4.35 4.03 3d68A1 LEU 373 HB2 0.19 0.09 0.07 -0.04 1.64 1.94 3d68A1 LEU 373 HB3 0.02 -0.04 0.08 -0.04 1.64 1.66 3d68A1 LEU 373 HG 0.10 -0.06 -0.16 -0.04 1.64 1.48 3d68A1 LEU 373 HD13 0.13 -0.01 -0.06 -0.04 0.93 0.95 3d68A1 LEU 373 HD23 -0.34 0.04 -0.16 -0.04 0.89 0.40 3d68A1 LEU 374 H -0.05 0.32 -0.64 -0.55 8.37 7.45 3d68A1 LEU 374 HA -0.08 -0.04 0.12 -0.75 4.35 3.59 3d68A1 LEU 374 HB2 0.02 0.14 -0.05 -0.04 1.64 1.71 3d68A1 LEU 374 HB3 0.20 -0.02 0.03 -0.04 1.64 1.81 3d68A1 LEU 374 HG 0.16 0.11 -0.18 -0.04 1.64 1.69 3d68A1 LEU 374 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.60 3d68A1 LEU 374 HD23 0.15 0.01 -0.08 -0.04 0.89 0.93 3d68A1 PRO 375 HA 0.05 0.10 0.44 -0.51 4.44 4.53 3d68A1 PRO 375 HB2 -0.01 -0.12 0.01 -0.04 2.28 2.12 3d68A1 PRO 375 HB3 -0.07 0.05 0.14 -0.04 2.02 2.10 3d68A1 PRO 375 HG2 -0.78 0.01 0.08 -0.04 2.03 1.30 3d68A1 PRO 375 HG3 -0.50 0.11 0.13 -0.04 2.03 1.73 3d68A1 PRO 375 HD2 -0.53 -0.02 0.16 -0.04 3.68 3.24 3d68A1 PRO 375 HD3 -0.67 0.30 0.21 -0.04 3.65 3.45 3d68A1 GLU 376 H 0.10 0.17 0.18 -0.55 8.60 8.50 3d68A1 GLU 376 HA -0.06 0.09 0.33 -0.75 4.29 3.89 3d68A1 GLU 376 HB2 -0.11 0.22 0.18 -0.04 2.09 2.33 3d68A1 GLU 376 HB3 0.07 -0.01 0.19 -0.04 1.99 2.19 3d68A1 GLU 376 HG2 0.01 -0.15 0.08 -0.04 2.34 2.23 3d68A1 GLU 376 HG3 -0.02 0.06 -0.24 -0.04 2.34 2.10 3d68A1 ARG 377 H -0.06 0.05 -0.24 -0.55 8.46 7.66 3d68A1 ARG 377 HA -0.10 0.15 0.59 -0.75 4.34 4.23 3d68A1 ARG 377 HB2 -0.20 0.04 0.10 -0.04 1.90 1.80 3d68A1 ARG 377 HB3 -0.13 -0.01 0.09 -0.04 1.80 1.71 3d68A1 ARG 377 HG2 -0.34 -0.08 -0.09 -0.04 1.67 1.11 3d68A1 ARG 377 HG3 -0.80 0.03 -0.27 -0.04 1.67 0.59 3d68A1 ARG 377 HD2 -0.18 0.03 -0.02 -0.04 3.22 3.01 3d68A1 ARG 377 HD3 -0.11 -0.01 -0.00 -0.04 3.22 3.05 3d68A1 TYR 378 H 0.00 0.42 -0.34 -0.55 8.29 7.81 3d68A1 TYR 378 HA -0.02 0.12 0.72 -0.75 4.56 4.63 3d68A1 TYR 378 HB2 -0.03 0.20 -0.00 -0.04 3.06 3.19 3d68A1 TYR 378 HB3 -0.01 -0.08 0.02 -0.04 2.98 2.86 3d68A1 TYR 378 HD2 -0.10 0.03 -0.01 -0.04 7.15 7.03 3d68A1 TYR 378 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.70 3d68A1 ILE 379 H -0.01 0.39 -0.28 -0.55 8.25 7.80 3d68A1 ILE 379 HA -0.00 -0.04 0.19 -0.75 4.18 3.57 3d68A1 ILE 379 HB -0.06 0.12 0.11 -0.04 1.89 2.02 3d68A1 ILE 379 HG12 -0.25 -0.08 -0.06 -0.04 1.49 1.06 3d68A1 ILE 379 HG13 -0.21 0.00 0.08 -0.04 1.21 1.04 3d68A1 ILE 379 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 3d68A1 ILE 379 HD13 -0.86 0.02 -0.35 -0.04 0.88 -0.36 3d68A1 LYS 380 H -0.01 0.21 -0.27 -0.55 8.42 7.80 3d68A1 LYS 380 HA -0.03 0.07 0.28 -0.75 4.32 3.89 3d68A1 LYS 380 HB2 0.12 0.02 0.07 -0.04 1.87 2.04 3d68A1 LYS 380 HB3 0.02 0.09 0.09 -0.04 1.79 1.95 3d68A1 LYS 380 HG2 0.09 -0.04 -0.31 -0.04 1.46 1.16 3d68A1 LYS 380 HG3 0.28 0.00 -0.04 -0.04 1.46 1.67 3d68A1 LYS 380 HD2 0.11 -0.00 -0.02 -0.04 1.69 1.73 3d68A1 LYS 380 HD3 0.06 0.01 -0.04 -0.04 1.68 1.67 3d68A1 LYS 380 HE2 0.11 0.00 -0.06 -0.04 2.99 3.00 3d68A1 LYS 380 HE3 0.19 0.00 -0.05 -0.04 2.99 3.08 3d68A1 PRO 381 HA -0.05 0.07 0.49 -0.51 4.44 4.45 3d68A1 PRO 381 HB2 0.04 0.01 -0.07 -0.04 2.28 2.23 3d68A1 PRO 381 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 3d68A1 PRO 381 HG2 0.08 0.04 0.08 -0.04 2.03 2.19 3d68A1 PRO 381 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 3d68A1 PRO 381 HD2 -0.02 0.06 -0.25 -0.04 3.68 3.43 3d68A1 PRO 381 HD3 -0.02 0.12 0.10 -0.04 3.65 3.81 3d68A1 THR 382 H 0.00 0.58 -0.19 -0.55 8.28 8.13 3d68A1 THR 382 HA 0.02 0.01 0.55 -0.75 4.39 4.22 3d68A1 THR 382 HB 0.00 0.17 0.06 -0.04 4.32 4.51 3d68A1 THR 382 HG23 0.05 -0.04 -0.01 -0.04 1.22 1.19 3d68A1 CYS 383 H -0.30 0.66 -0.09 -0.55 8.50 8.22 3d68A1 CYS 383 HA -0.08 -0.03 0.50 -0.75 4.58 4.22 3d68A1 CYS 383 HB2 -1.51 0.15 0.15 -0.04 2.97 1.72 3d68A1 CYS 383 HB3 -1.74 -0.05 -0.02 -0.04 2.97 1.13 3d68A1 ARG 384 H -0.53 0.71 0.05 -0.55 8.46 8.14 3d68A1 ARG 384 HA -0.34 0.03 0.44 -0.75 4.34 3.72 3d68A1 ARG 384 HB2 -0.10 0.04 0.13 -0.04 1.90 1.93 3d68A1 ARG 384 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.73 3d68A1 ARG 384 HG2 0.19 -0.03 0.03 -0.04 1.67 1.81 3d68A1 ARG 384 HG3 -0.01 0.08 0.04 -0.04 1.67 1.74 3d68A1 ARG 384 HD2 0.17 -0.03 -0.05 -0.04 3.22 3.28 3d68A1 ARG 384 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.15 3d68A1 GLU 385 H -0.13 0.36 -0.52 -0.55 8.60 7.76 3d68A1 GLU 385 HA -0.04 0.09 0.44 -0.75 4.29 4.02 3d68A1 GLU 385 HB2 -0.10 -0.01 0.10 -0.04 2.09 2.04 3d68A1 GLU 385 HB3 -0.04 0.10 0.07 -0.04 1.99 2.08 3d68A1 GLU 385 HG2 -0.07 0.14 0.18 -0.04 2.34 2.55 3d68A1 GLU 385 HG3 -0.20 -0.08 -0.12 -0.04 2.34 1.90 3d68A1 ALA 386 H -0.14 0.56 0.04 -0.55 8.40 8.31 3d68A1 ALA 386 HA -0.28 -0.01 0.47 -0.75 4.34 3.77 3d68A1 ALA 386 HB3 -0.57 0.02 0.12 -0.04 1.41 0.93 3d68A1 PHE 387 H 0.24 0.67 -0.32 -0.55 8.34 8.38 3d68A1 PHE 387 HA 0.37 -0.02 0.42 -0.75 4.62 4.63 3d68A1 PHE 387 HB2 0.40 0.06 0.05 -0.04 3.15 3.62 3d68A1 PHE 387 HB3 0.17 0.18 0.06 -0.04 3.06 3.44 3d68A1 PHE 387 HD2 0.40 0.02 -0.16 -0.04 7.28 7.50 3d68A1 PHE 387 HE2 -0.09 0.01 -0.10 -0.04 7.38 7.16 3d68A1 PHE 387 HZ -0.00 0.04 -0.10 -0.04 7.32 7.22 3d68A1 ALA 388 H 0.12 0.42 -0.20 -0.55 8.40 8.19 3d68A1 ALA 388 HA 0.03 0.02 0.46 -0.75 4.34 4.09 3d68A1 ALA 388 HB3 -0.01 0.05 0.03 -0.04 1.41 1.44 3d68A1 ALA 389 H -0.12 0.36 -0.38 -0.55 8.40 7.71 3d68A1 ALA 389 HA -0.16 0.07 0.56 -0.75 4.34 4.05 3d68A1 ALA 389 HB3 -0.23 0.02 0.03 -0.04 1.41 1.20 3d68A1 VAL 390 H -0.14 0.78 0.09 -0.55 8.24 8.43 3d68A1 VAL 390 HA -0.10 -0.02 0.43 -0.75 4.13 3.69 3d68A1 VAL 390 HB -0.04 0.08 0.11 -0.04 2.12 2.23 3d68A1 VAL 390 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.75 3d68A1 VAL 390 HG23 -0.10 0.00 -0.02 -0.04 0.95 0.79 3d68A1 SER 391 H -0.25 0.62 -0.36 -0.55 8.46 7.93 3d68A1 SER 391 HA -0.01 0.03 0.46 -0.75 4.49 4.21 3d68A1 SER 391 HB2 -0.09 0.10 0.08 -0.04 3.95 4.00 3d68A1 SER 391 HB3 0.13 -0.06 0.00 -0.04 3.93 3.96 3d68A1 LYS 392 H -0.07 0.39 -0.20 -0.55 8.42 7.99 3d68A1 LYS 392 HA 0.06 0.03 0.36 -0.75 4.32 4.01 3d68A1 LYS 392 HB2 -0.09 0.14 0.18 -0.04 1.87 2.05 3d68A1 LYS 392 HB3 -0.13 -0.01 -0.05 -0.04 1.79 1.55 3d68A1 LYS 392 HG2 -0.09 0.00 -0.23 -0.04 1.46 1.10 3d68A1 LYS 392 HG3 -0.03 -0.05 -0.01 -0.04 1.46 1.33 3d68A1 LYS 392 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 3d68A1 LYS 392 HD3 -0.07 0.04 -0.01 -0.04 1.68 1.60 3d68A1 LYS 392 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 3d68A1 LYS 392 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 3d68A1 ILE 393 H -0.11 0.50 -0.28 -0.55 8.25 7.81 3d68A1 ILE 393 HA -0.16 -0.01 0.30 -0.75 4.18 3.56 3d68A1 ILE 393 HB -0.09 0.15 0.11 -0.04 1.89 2.01 3d68A1 ILE 393 HG12 -0.74 -0.07 -0.09 -0.04 1.49 0.55 3d68A1 ILE 393 HG13 -0.36 0.13 -0.00 -0.04 1.21 0.94 3d68A1 ILE 393 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 3d68A1 ILE 393 HD13 -0.35 -0.03 -0.12 -0.04 0.88 0.33 3d68A1 ALA 394 H -0.00 0.58 -0.17 -0.55 8.40 8.26 3d68A1 ALA 394 HA -0.08 -0.02 0.27 -0.75 4.34 3.76 3d68A1 ALA 394 HB3 -0.05 0.02 0.08 -0.04 1.41 1.43 3d68A1 TRP 395 H 0.20 0.67 -0.10 -0.55 7.97 8.18 3d68A1 TRP 395 HA -0.02 0.05 0.29 -0.75 4.62 4.18 3d68A1 TRP 395 HB2 -0.03 0.10 0.07 -0.04 3.23 3.34 3d68A1 TRP 395 HB3 -0.03 -0.05 0.01 -0.04 3.23 3.12 3d68A1 TRP 395 HD1 -0.04 0.23 0.03 -0.04 7.22 7.40 3d68A1 TRP 395 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.14 3d68A1 TRP 395 HE3 -0.02 -0.02 -0.02 -0.04 7.59 7.50 3d68A1 TRP 395 HZ2 0.02 -0.04 -0.23 -0.04 7.44 7.15 3d68A1 TRP 395 HZ3 -0.00 0.01 -0.08 -0.04 7.13 7.01 3d68A1 TRP 395 HH2 0.01 -0.03 -0.24 -0.04 7.19 6.90 3d68A1 HIS 396 H 0.14 0.39 -0.50 -0.55 8.41 7.90 3d68A1 HIS 396 HA -0.00 0.01 0.51 -0.75 4.63 4.39 3d68A1 HIS 396 HB2 -0.08 0.14 0.14 -0.04 3.26 3.42 3d68A1 HIS 396 HB3 -0.23 0.14 0.18 -0.04 3.20 3.25 3d68A1 HIS 396 HD2 -0.62 -0.01 -0.16 -0.04 6.97 6.14 3d68A1 HIS 396 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 3d68A1 VAL 397 H -0.10 0.59 0.02 -0.55 8.24 8.19 3d68A1 VAL 397 HA -0.20 -0.07 0.49 -0.75 4.13 3.59 3d68A1 VAL 397 HB -0.11 0.22 0.19 -0.04 2.12 2.37 3d68A1 VAL 397 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 3d68A1 VAL 397 HG23 -0.14 0.01 0.00 -0.04 0.95 0.78 3d68A1 ILE 398 H -0.12 0.58 -0.10 -0.55 8.25 8.06 3d68A1 ILE 398 HA -0.09 0.05 0.31 -0.75 4.18 3.70 3d68A1 ILE 398 HB -0.10 -0.01 0.07 -0.04 1.89 1.81 3d68A1 ILE 398 HG12 -0.31 0.07 -0.10 -0.04 1.49 1.12 3d68A1 ILE 398 HG13 -0.30 -0.02 -0.03 -0.04 1.21 0.82 3d68A1 ILE 398 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 3d68A1 ILE 398 HD13 -1.05 -0.02 -0.19 -0.04 0.88 -0.42 3d68A1 ARG 399 H -0.01 0.40 -0.36 -0.55 8.46 7.93 3d68A1 ARG 399 HA 0.03 0.00 0.48 -0.75 4.34 4.10 3d68A1 ARG 399 HB2 0.07 -0.00 0.13 -0.04 1.90 2.06 3d68A1 ARG 399 HB3 -0.11 0.11 0.22 -0.04 1.80 1.98 3d68A1 ARG 399 HG2 -0.06 -0.01 -0.18 -0.04 1.67 1.37 3d68A1 ARG 399 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 3d68A1 ARG 399 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 3d68A1 ARG 399 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3d68A1 ASN 400 H -0.12 0.31 -0.14 -0.55 8.53 8.03 3d68A1 ASN 400 HA -0.05 0.10 0.51 -0.75 4.76 4.57 3d68A1 ASN 400 HB2 -0.28 0.13 0.07 -0.04 2.88 2.75 3d68A1 ASN 400 HB3 -0.05 -0.12 -0.03 -0.04 2.79 2.55 3d68A1 ASN 400 HD21 -0.45 -0.10 -0.00 -0.04 7.03 6.44 3d68A1 ASN 400 HD22 -1.05 0.30 0.13 -0.04 7.74 7.09 3d68A1 VAL 401 H -0.01 0.44 0.13 -0.55 8.24 8.25 3d68A1 VAL 401 HA 0.06 0.05 0.57 -0.75 4.13 4.06 3d68A1 VAL 401 HB 0.03 0.26 0.15 -0.04 2.12 2.52 3d68A1 VAL 401 HG13 0.03 -0.01 0.07 -0.04 0.97 1.01 3d68A1 VAL 401 HG23 0.20 -0.04 0.10 -0.04 0.95 1.16