REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tym_1_D DATA FIRST_RESID 3 DATA SEQUENCE NQHLCGSHLV EALYLVCGER GFFYTPKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 3 N C 0.000 175.564 175.510 0.090 0.000 1.280 3 N CA 0.000 53.095 53.050 0.075 0.000 0.885 3 N CB 0.000 38.534 38.487 0.079 0.000 1.341 4 Q N 0.460 120.319 119.800 0.100 0.000 2.224 4 Q HA -0.099 4.211 4.340 -0.051 0.000 0.203 4 Q C 1.418 177.502 176.000 0.140 0.000 0.970 4 Q CA 0.897 56.766 55.803 0.111 0.000 0.865 4 Q CB 0.076 28.878 28.738 0.106 0.000 0.922 4 Q HN 0.609 8.879 8.270 -0.000 0.000 0.445 5 H N 0.651 119.759 119.070 0.064 0.000 2.326 5 H HA -0.078 4.454 4.556 -0.040 0.000 0.301 5 H C 1.980 177.337 175.328 0.047 0.000 1.081 5 H CA 1.193 57.276 56.048 0.058 0.000 1.334 5 H CB 0.118 29.906 29.762 0.043 0.000 1.385 5 H HN 0.212 8.492 8.280 -0.000 0.000 0.504 6 L N -0.138 121.083 121.223 -0.004 0.000 2.046 6 L HA -0.218 4.091 4.340 -0.051 0.000 0.208 6 L C 3.267 180.163 176.870 0.043 0.000 1.077 6 L CA 1.098 55.928 54.840 -0.017 0.000 0.747 6 L CB -0.612 41.487 42.059 0.067 0.000 0.896 6 L HN 0.395 8.625 8.230 -0.000 0.000 0.432 7 C N 0.592 119.938 119.300 0.077 0.000 2.413 7 C HA -0.153 4.277 4.460 -0.051 0.000 0.276 7 C C 2.933 177.963 174.990 0.067 0.000 1.236 7 C CA 1.119 60.199 59.018 0.102 0.000 1.735 7 C CB -1.300 26.489 27.740 0.081 0.000 2.031 7 C HN 0.672 8.902 8.230 -0.000 0.000 0.474 8 G N -0.814 107.999 108.800 0.021 0.000 2.442 8 G HA2 -0.268 3.661 3.960 -0.051 0.000 0.219 8 G HA3 -0.268 3.661 3.960 -0.051 0.000 0.219 8 G C 1.926 176.713 174.900 -0.189 0.000 1.141 8 G CA 1.285 46.376 45.100 -0.015 0.000 0.763 8 G HN 0.602 8.892 8.290 -0.000 0.000 0.554 9 S N -0.360 115.185 115.700 -0.260 0.000 2.359 9 S HA -0.177 4.262 4.470 -0.051 0.000 0.224 9 S C 2.200 176.596 174.600 -0.340 0.000 1.035 9 S CA 1.508 59.501 58.200 -0.345 0.000 1.018 9 S CB -0.449 62.495 63.200 -0.428 0.000 0.876 9 S HN 0.578 8.888 8.310 -0.000 0.000 0.448 10 H N 0.930 119.934 119.070 -0.109 0.000 2.389 10 H HA 0.049 4.580 4.556 -0.042 0.000 0.299 10 H C 2.223 177.500 175.328 -0.084 0.000 1.081 10 H CA 1.439 57.440 56.048 -0.078 0.000 1.345 10 H CB -0.453 29.278 29.762 -0.052 0.000 1.393 10 H HN 0.376 8.656 8.280 -0.000 0.000 0.520 11 L N 0.684 121.915 121.223 0.014 0.000 2.017 11 L HA -0.160 4.149 4.340 -0.051 0.000 0.208 11 L C 2.885 179.670 176.870 -0.141 0.000 1.073 11 L CA 1.426 56.246 54.840 -0.033 0.000 0.745 11 L CB -0.670 41.410 42.059 0.035 0.000 0.894 11 L HN 0.177 8.407 8.230 -0.000 0.000 0.432 12 V N -2.416 117.354 119.914 -0.241 0.000 2.407 12 V HA -0.246 3.844 4.120 -0.051 0.000 0.248 12 V C 2.036 178.067 176.094 -0.105 0.000 1.055 12 V CA 1.775 63.938 62.300 -0.229 0.000 1.049 12 V CB -0.722 30.953 31.823 -0.246 0.000 0.662 12 V HN 0.459 8.649 8.190 -0.000 0.000 0.455 13 E N 0.996 121.150 120.200 -0.076 0.000 2.106 13 E HA -0.035 4.284 4.350 -0.051 0.000 0.192 13 E C 2.402 179.027 176.600 0.041 0.000 0.984 13 E CA 1.240 57.643 56.400 0.004 0.000 0.806 13 E CB -0.358 29.328 29.700 -0.024 0.000 0.750 13 E HN 0.744 9.104 8.360 -0.000 0.000 0.458 14 A N 1.149 123.955 122.820 -0.023 0.000 1.898 14 A HA -0.128 4.161 4.320 -0.051 0.000 0.216 14 A C 2.163 179.673 177.584 -0.125 0.000 1.181 14 A CA 0.867 52.881 52.037 -0.039 0.000 0.620 14 A CB -0.548 18.429 19.000 -0.037 0.000 0.819 14 A HN 0.126 8.276 8.150 -0.000 0.000 0.442 15 L N -1.846 119.209 121.223 -0.279 0.000 2.046 15 L HA -0.210 4.099 4.340 -0.051 0.000 0.208 15 L C 2.611 179.192 176.870 -0.482 0.000 1.077 15 L CA 1.927 56.420 54.840 -0.580 0.000 0.747 15 L CB -0.699 40.646 42.059 -1.190 0.000 0.896 15 L HN 0.653 8.883 8.230 -0.000 0.000 0.432 16 Y N 0.846 120.954 120.300 -0.319 0.000 2.128 16 Y HA -0.284 4.246 4.550 -0.033 0.000 0.284 16 Y C 2.316 178.223 175.900 0.012 0.000 1.154 16 Y CA 1.709 59.835 58.100 0.043 0.000 1.149 16 Y CB -0.231 38.293 38.460 0.107 0.000 0.976 16 Y HN 0.007 8.287 8.280 -0.000 0.000 0.505 17 L N -1.136 120.016 121.223 -0.118 0.000 2.109 17 L HA -0.170 4.140 4.340 -0.051 0.000 0.207 17 L C 2.322 179.088 176.870 -0.174 0.000 1.086 17 L CA 0.930 55.658 54.840 -0.188 0.000 0.760 17 L CB -0.599 41.456 42.059 -0.006 0.000 0.910 17 L HN 0.141 8.371 8.230 -0.000 0.000 0.437 18 V N -1.200 118.633 119.914 -0.134 0.000 2.379 18 V HA -0.239 3.851 4.120 -0.051 0.000 0.245 18 V C 2.394 178.434 176.094 -0.090 0.000 1.044 18 V CA 1.599 63.840 62.300 -0.098 0.000 1.036 18 V CB -0.277 31.495 31.823 -0.084 0.000 0.664 18 V HN 0.545 8.735 8.190 -0.000 0.000 0.453 19 C N -0.341 118.899 119.300 -0.100 0.000 2.485 19 C HA 0.410 4.839 4.460 -0.051 0.000 0.278 19 C C 2.025 176.993 174.990 -0.037 0.000 1.356 19 C CA -0.018 58.990 59.018 -0.015 0.000 1.747 19 C CB -1.274 26.523 27.740 0.096 0.000 2.001 19 C HN 0.784 9.014 8.230 -0.000 0.000 0.501 20 G N 1.461 110.172 108.800 -0.149 0.000 2.614 20 G HA2 -0.358 3.572 3.960 -0.051 0.000 0.303 20 G HA3 -0.358 3.572 3.960 -0.051 0.000 0.303 20 G C 0.524 175.387 174.900 -0.062 0.000 1.270 20 G CA 1.054 46.050 45.100 -0.173 0.000 0.988 20 G HN 0.395 8.685 8.290 -0.000 0.000 0.551 21 E N 0.401 120.583 120.200 -0.031 0.000 2.267 21 E HA -0.035 4.284 4.350 -0.051 0.000 0.197 21 E C 2.610 179.230 176.600 0.034 0.000 0.998 21 E CA 1.362 57.766 56.400 0.007 0.000 0.830 21 E CB -0.188 29.515 29.700 0.005 0.000 0.751 21 E HN 0.545 8.905 8.360 -0.000 0.000 0.491 22 R N -0.152 120.375 120.500 0.044 0.000 2.152 22 R HA 0.048 4.358 4.340 -0.051 0.000 0.232 22 R C 1.068 177.439 176.300 0.119 0.000 1.117 22 R CA 0.758 56.902 56.100 0.073 0.000 0.981 22 R CB -0.352 29.992 30.300 0.072 0.000 0.870 22 R HN 0.255 8.525 8.270 -0.000 0.000 0.451 23 G N -0.062 108.829 108.800 0.152 0.000 2.796 23 G HA2 -0.211 3.719 3.960 -0.051 0.000 0.226 23 G HA3 -0.211 3.719 3.960 -0.051 0.000 0.226 23 G C -0.429 174.689 174.900 0.365 0.000 1.381 23 G CA -0.153 45.054 45.100 0.178 0.000 0.867 23 G HN 0.336 8.626 8.290 -0.000 0.000 0.552 24 F N -3.533 116.506 119.950 0.148 0.000 2.741 24 F HA 0.805 5.297 4.527 -0.058 0.000 0.311 24 F C -1.368 174.588 175.800 0.261 0.000 1.149 24 F CA -2.344 55.797 58.000 0.235 0.000 0.930 24 F CB 0.669 39.776 39.000 0.178 0.000 1.312 24 F HN 0.583 8.883 8.300 -0.000 0.000 0.450 25 F N 1.759 121.818 119.950 0.182 0.000 2.469 25 F HA 0.566 5.063 4.527 -0.049 0.000 0.332 25 F C -1.022 174.954 175.800 0.292 0.000 1.103 25 F CA -1.207 56.852 58.000 0.098 0.000 0.979 25 F CB 1.807 40.845 39.000 0.063 0.000 1.137 25 F HN 0.601 8.901 8.300 -0.000 0.000 0.463 26 Y N 2.100 122.538 120.300 0.229 0.000 2.331 26 Y HA 0.521 5.051 4.550 -0.033 0.000 0.334 26 Y C -0.466 175.533 175.900 0.165 0.000 0.960 26 Y CA -0.763 57.489 58.100 0.254 0.000 1.130 26 Y CB 1.639 40.272 38.460 0.288 0.000 1.164 26 Y HN 0.583 8.863 8.280 -0.000 0.000 0.458 27 T N 5.629 119.877 114.554 -0.510 0.000 2.965 27 T HA 0.360 4.680 4.350 -0.051 0.000 0.306 27 T C -2.301 172.111 174.700 -0.480 0.000 0.991 27 T CA -1.958 59.943 62.100 -0.331 0.000 1.001 27 T CB 1.562 70.380 68.868 -0.084 0.000 0.984 27 T HN 0.472 8.712 8.240 -0.000 0.000 0.446 28 P HA 0.023 4.443 4.420 -0.000 0.000 0.219 28 P C 0.826 178.067 177.300 -0.098 0.000 1.144 28 P CA 1.718 64.719 63.100 -0.166 0.000 0.806 28 P CB 0.060 31.785 31.700 0.041 0.000 0.771 29 K N -1.665 118.681 120.400 -0.090 0.000 2.041 29 K HA 0.834 5.123 4.320 -0.051 0.000 0.277 29 K C 0.553 177.122 176.600 -0.053 0.000 0.965 29 K CA 0.746 57.004 56.287 -0.049 0.000 1.138 29 K CB -0.273 32.214 32.500 -0.022 0.000 3.194 29 K HN 0.185 8.435 8.250 -0.000 0.000 1.085 30 T N 0.000 114.536 114.554 -0.030 0.000 3.816 30 T HA 0.000 4.319 4.350 -0.051 0.000 0.228 30 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 30 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 30 T HN 0.000 8.240 8.240 -0.000 0.000 0.658