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 1trz_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.912 174.900 0.021 0.000 0.946 1 G CA 0.000 45.162 45.100 0.104 0.000 0.502 2 I N 0.655 121.084 120.570 -0.236 0.000 2.264 2 I HA -0.174 3.991 4.170 -0.008 0.000 0.248 2 I C 2.430 178.412 176.117 -0.226 0.000 1.111 2 I CA 1.657 62.634 61.300 -0.537 0.000 1.382 2 I CB 0.020 37.371 38.000 -1.081 0.000 1.060 2 I HN 0.333 nan 8.210 nan 0.000 0.418 3 V N 0.748 120.575 119.914 -0.144 0.000 2.237 3 V HA -0.264 3.852 4.120 -0.008 0.000 0.245 3 V C 2.341 178.408 176.094 -0.045 0.000 1.046 3 V CA 2.017 64.267 62.300 -0.083 0.000 1.007 3 V CB -1.003 30.784 31.823 -0.059 0.000 0.638 3 V HN 0.359 nan 8.190 nan 0.000 0.445 4 E N 0.231 120.416 120.200 -0.024 0.000 2.077 4 E HA -0.235 4.111 4.350 -0.008 0.000 0.193 4 E C 2.240 178.844 176.600 0.007 0.000 0.989 4 E CA 1.630 58.029 56.400 -0.002 0.000 0.800 4 E CB -0.354 29.353 29.700 0.012 0.000 0.746 4 E HN 0.753 nan 8.360 nan 0.000 0.452 5 Q N -0.442 119.368 119.800 0.016 0.000 2.020 5 Q HA -0.103 4.232 4.340 -0.008 0.000 0.198 5 Q C 1.281 177.295 176.000 0.022 0.000 0.974 5 Q CA 1.756 57.583 55.803 0.040 0.000 0.829 5 Q CB -0.053 28.747 28.738 0.104 0.000 0.894 5 Q HN 0.370 nan 8.270 nan 0.000 0.433 6 c N -0.230 118.364 118.600 -0.010 0.000 2.791 6 c HA 0.270 4.835 4.570 -0.008 0.000 0.270 6 c C 2.177 176.254 174.090 -0.022 0.000 1.257 6 c CA -0.717 55.603 56.329 -0.015 0.000 1.699 6 c CB -0.985 41.499 42.510 -0.044 0.000 1.904 6 c HN 0.651 nan 8.230 nan 0.000 0.603 7 C N 1.258 120.544 119.300 -0.023 0.000 2.527 7 C HA -0.013 4.442 4.460 -0.008 0.000 0.280 7 C C 2.887 177.872 174.990 -0.009 0.000 1.353 7 C CA 1.591 60.597 59.018 -0.020 0.000 1.749 7 C CB -1.132 26.592 27.740 -0.027 0.000 2.088 7 C HN 0.786 nan 8.230 nan 0.000 0.508 8 T N -0.559 113.993 114.554 -0.004 0.000 2.937 8 T HA 0.052 4.398 4.350 -0.008 0.000 0.260 8 T C 0.691 175.394 174.700 0.005 0.000 1.051 8 T CA 1.006 63.106 62.100 0.001 0.000 1.141 8 T CB -0.219 68.652 68.868 0.004 0.000 0.879 8 T HN 0.525 nan 8.240 nan 0.000 0.459 9 S N 1.247 116.952 115.700 0.008 0.000 2.599 9 S HA 0.715 5.180 4.470 -0.008 0.000 0.294 9 S C -0.514 174.095 174.600 0.015 0.000 1.094 9 S CA -1.308 56.900 58.200 0.013 0.000 0.931 9 S CB 1.752 64.963 63.200 0.019 0.000 1.093 9 S HN 0.632 nan 8.310 nan 0.000 0.488 10 I N -0.382 120.198 120.570 0.018 0.000 2.499 10 I HA 0.703 4.869 4.170 -0.008 0.000 0.296 10 I C -0.808 175.329 176.117 0.034 0.000 0.992 10 I CA -0.606 60.706 61.300 0.020 0.000 1.297 10 I CB 0.730 38.739 38.000 0.016 0.000 1.410 10 I HN 0.668 nan 8.210 nan 0.000 0.507 11 c N 4.734 123.357 118.600 0.038 0.000 2.391 11 c HA 0.635 5.201 4.570 -0.008 0.000 0.339 11 c C 0.754 174.879 174.090 0.058 0.000 1.205 11 c CA -0.397 55.968 56.329 0.061 0.000 1.937 11 c CB 1.152 43.707 42.510 0.075 0.000 2.341 11 c HN 0.947 nan 8.230 nan 0.000 0.516 12 S N 1.790 117.539 115.700 0.083 0.000 2.681 12 S HA 0.341 4.807 4.470 -0.008 0.000 0.270 12 S C 0.915 175.524 174.600 0.014 0.000 1.209 12 S CA -0.659 57.594 58.200 0.087 0.000 0.988 12 S CB 0.385 63.721 63.200 0.227 0.000 1.006 12 S HN 0.796 nan 8.310 nan 0.000 0.558 13 L N -0.082 121.068 121.223 -0.121 0.000 2.083 13 L HA -0.095 4.241 4.340 -0.008 0.000 0.209 13 L C 1.992 178.646 176.870 -0.359 0.000 1.083 13 L CA 1.544 56.222 54.840 -0.270 0.000 0.752 13 L CB -0.478 41.334 42.059 -0.413 0.000 0.899 13 L HN 0.803 nan 8.230 nan 0.000 0.433 14 Y N 0.456 120.770 120.300 0.024 0.000 2.145 14 Y HA -0.281 4.266 4.550 -0.004 0.000 0.286 14 Y C 2.779 178.692 175.900 0.021 0.000 1.145 14 Y CA 1.816 59.926 58.100 0.017 0.000 1.148 14 Y CB -0.681 37.785 38.460 0.011 0.000 0.981 14 Y HN 0.297 nan 8.280 nan 0.000 0.507 15 Q N -0.264 119.632 119.800 0.160 0.000 2.119 15 Q HA -0.123 4.212 4.340 -0.008 0.000 0.201 15 Q C 2.217 178.309 176.000 0.152 0.000 0.972 15 Q CA 1.356 57.236 55.803 0.128 0.000 0.847 15 Q CB -0.293 28.527 28.738 0.137 0.000 0.903 15 Q HN 0.489 nan 8.270 nan 0.000 0.433 16 L N 0.566 121.873 121.223 0.140 0.000 2.141 16 L HA -0.143 4.192 4.340 -0.008 0.000 0.209 16 L C 2.094 179.062 176.870 0.163 0.000 1.094 16 L CA 0.878 55.843 54.840 0.208 0.000 0.763 16 L CB -0.233 41.876 42.059 0.083 0.000 0.908 16 L HN 0.238 nan 8.230 nan 0.000 0.437 17 E N 0.159 120.385 120.200 0.044 0.000 2.265 17 E HA -0.196 4.150 4.350 -0.008 0.000 0.196 17 E C 1.607 178.197 176.600 -0.016 0.000 0.996 17 E CA 0.500 56.909 56.400 0.014 0.000 0.832 17 E CB -0.007 29.687 29.700 -0.010 0.000 0.756 17 E HN 0.473 nan 8.360 nan 0.000 0.491 18 N N -0.032 118.614 118.700 -0.089 0.000 2.272 18 N HA -0.169 4.566 4.740 -0.008 0.000 0.185 18 N C 0.827 176.100 175.510 -0.394 0.000 1.014 18 N CA 1.105 53.984 53.050 -0.284 0.000 0.870 18 N CB -0.144 38.066 38.487 -0.462 0.000 0.975 18 N HN 0.356 nan 8.380 nan 0.000 0.433 19 Y N -0.338 119.962 120.300 0.000 0.000 2.457 19 Y HA 0.235 4.783 4.550 -0.004 0.000 0.263 19 Y C 1.116 177.013 175.900 -0.004 0.000 1.164 19 Y CA -0.722 57.376 58.100 -0.002 0.000 1.274 19 Y CB -0.118 38.340 38.460 -0.003 0.000 1.097 19 Y HN -0.090 nan 8.280 nan 0.000 0.523 20 C N 0.820 120.174 119.300 0.090 0.000 2.563 20 C HA 0.110 4.565 4.460 -0.008 0.000 0.358 20 C C 1.089 176.098 174.990 0.032 0.000 1.336 20 C CA -0.948 58.104 59.018 0.055 0.000 2.454 20 C CB -0.174 27.584 27.740 0.030 0.000 2.448 20 C HN 0.470 nan 8.230 nan 0.000 0.670 21 N N 0.000 118.715 118.700 0.025 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.060 53.050 0.016 0.000 0.885 21 N CB 0.000 38.495 38.487 0.014 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667