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_A 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.138 45.100 0.064 0.000 0.502 2 I N 0.209 120.643 120.570 -0.227 0.000 2.361 2 I HA -0.126 4.040 4.170 -0.007 0.000 0.251 2 I C 2.491 178.479 176.117 -0.215 0.000 1.133 2 I CA 1.409 62.426 61.300 -0.471 0.000 1.413 2 I CB -0.031 37.375 38.000 -0.989 0.000 1.073 2 I HN 0.260 nan 8.210 nan 0.000 0.424 3 V N 1.175 121.003 119.914 -0.144 0.000 2.295 3 V HA -0.283 3.833 4.120 -0.007 0.000 0.246 3 V C 2.386 178.452 176.094 -0.048 0.000 1.049 3 V CA 2.182 64.431 62.300 -0.085 0.000 1.024 3 V CB -0.858 30.927 31.823 -0.064 0.000 0.648 3 V HN 0.444 nan 8.190 nan 0.000 0.447 4 E N 0.311 120.494 120.200 -0.030 0.000 2.058 4 E HA -0.230 4.116 4.350 -0.007 0.000 0.194 4 E C 2.228 178.831 176.600 0.004 0.000 0.997 4 E CA 1.468 57.864 56.400 -0.006 0.000 0.801 4 E CB -0.417 29.287 29.700 0.007 0.000 0.746 4 E HN 0.666 nan 8.360 nan 0.000 0.450 5 Q N -0.730 119.079 119.800 0.015 0.000 2.083 5 Q HA -0.018 4.318 4.340 -0.007 0.000 0.198 5 Q C 1.884 177.896 176.000 0.020 0.000 0.969 5 Q CA 1.483 57.309 55.803 0.039 0.000 0.838 5 Q CB 0.022 28.822 28.738 0.102 0.000 0.900 5 Q HN 0.352 nan 8.270 nan 0.000 0.436 6 c N -1.454 117.139 118.600 -0.012 0.000 3.065 6 c HA 0.183 4.749 4.570 -0.007 0.000 0.285 6 c C 2.450 176.524 174.090 -0.027 0.000 1.257 6 c CA -0.821 55.497 56.329 -0.018 0.000 1.691 6 c CB -0.571 41.917 42.510 -0.037 0.000 2.089 6 c HN 0.650 nan 8.230 nan 0.000 0.630 7 C N 0.593 119.873 119.300 -0.034 0.000 2.519 7 C HA 0.038 4.494 4.460 -0.007 0.000 0.297 7 C C 2.897 177.876 174.990 -0.018 0.000 1.414 7 C CA 1.487 60.487 59.018 -0.030 0.000 1.893 7 C CB -0.955 26.761 27.740 -0.039 0.000 2.134 7 C HN 0.546 nan 8.230 nan 0.000 0.580 8 T N 1.455 115.999 114.554 -0.016 0.000 2.674 8 T HA 0.001 4.346 4.350 -0.007 0.000 0.265 8 T C 0.990 175.688 174.700 -0.003 0.000 1.039 8 T CA 1.698 63.794 62.100 -0.008 0.000 1.150 8 T CB -0.202 68.662 68.868 -0.007 0.000 0.864 8 T HN 0.645 nan 8.240 nan 0.000 0.427 9 S N -0.197 115.503 115.700 0.000 0.000 2.748 9 S HA 0.665 5.131 4.470 -0.007 0.000 0.299 9 S C -0.252 174.351 174.600 0.005 0.000 1.119 9 S CA -0.870 57.333 58.200 0.006 0.000 0.997 9 S CB 0.984 64.192 63.200 0.014 0.000 1.223 9 S HN 0.219 nan 8.310 nan 0.000 0.541 10 I N 0.522 121.098 120.570 0.010 0.000 2.474 10 I HA 0.375 4.540 4.170 -0.007 0.000 0.294 10 I C -0.984 175.145 176.117 0.019 0.000 1.005 10 I CA -0.503 60.803 61.300 0.009 0.000 1.113 10 I CB 1.537 39.540 38.000 0.006 0.000 1.289 10 I HN 0.425 nan 8.210 nan 0.000 0.436 11 c N 4.073 122.684 118.600 0.019 0.000 2.329 11 c HA 0.485 5.051 4.570 -0.007 0.000 0.329 11 c C 0.899 174.998 174.090 0.014 0.000 1.275 11 c CA -0.438 55.909 56.329 0.030 0.000 1.726 11 c CB 1.115 43.649 42.510 0.041 0.000 2.291 11 c HN 0.903 nan 8.230 nan 0.000 0.514 12 S N 2.877 118.591 115.700 0.022 0.000 2.655 12 S HA 0.275 4.741 4.470 -0.007 0.000 0.265 12 S C 0.970 175.529 174.600 -0.068 0.000 1.240 12 S CA -0.502 57.696 58.200 -0.004 0.000 0.986 12 S CB 0.396 63.627 63.200 0.052 0.000 0.985 12 S HN 0.698 nan 8.310 nan 0.000 0.562 13 L N 0.697 121.795 121.223 -0.209 0.000 2.079 13 L HA -0.023 4.313 4.340 -0.007 0.000 0.210 13 L C 1.984 178.625 176.870 -0.382 0.000 1.081 13 L CA 1.859 56.475 54.840 -0.373 0.000 0.752 13 L CB -1.298 40.398 42.059 -0.604 0.000 0.896 13 L HN 0.800 nan 8.230 nan 0.000 0.433 14 Y N -0.126 120.185 120.300 0.019 0.000 2.274 14 Y HA -0.174 4.374 4.550 -0.003 0.000 0.290 14 Y C 2.679 178.584 175.900 0.009 0.000 1.145 14 Y CA 1.452 59.558 58.100 0.009 0.000 1.203 14 Y CB -0.736 37.726 38.460 0.003 0.000 0.984 14 Y HN 0.379 nan 8.280 nan 0.000 0.533 15 Q N -1.171 118.697 119.800 0.114 0.000 2.311 15 Q HA -0.092 4.244 4.340 -0.007 0.000 0.203 15 Q C 1.936 178.014 176.000 0.131 0.000 0.954 15 Q CA 0.540 56.401 55.803 0.096 0.000 0.885 15 Q CB -0.125 28.676 28.738 0.105 0.000 0.963 15 Q HN 0.338 nan 8.270 nan 0.000 0.471 16 L N 0.951 122.238 121.223 0.108 0.000 2.131 16 L HA -0.077 4.258 4.340 -0.007 0.000 0.206 16 L C 1.683 178.650 176.870 0.162 0.000 1.087 16 L CA 1.676 56.617 54.840 0.170 0.000 0.767 16 L CB -0.146 41.946 42.059 0.055 0.000 0.917 16 L HN 0.131 nan 8.230 nan 0.000 0.441 17 E N -0.681 119.560 120.200 0.067 0.000 2.265 17 E HA -0.203 4.143 4.350 -0.007 0.000 0.196 17 E C 1.575 178.169 176.600 -0.010 0.000 0.996 17 E CA 0.901 57.330 56.400 0.048 0.000 0.832 17 E CB -0.224 29.522 29.700 0.077 0.000 0.756 17 E HN 0.652 nan 8.360 nan 0.000 0.491 18 N N -0.219 118.419 118.700 -0.103 0.000 2.453 18 N HA -0.132 4.604 4.740 -0.007 0.000 0.183 18 N C 0.557 175.801 175.510 -0.442 0.000 1.041 18 N CA 0.543 53.407 53.050 -0.311 0.000 0.900 18 N CB 0.076 38.261 38.487 -0.503 0.000 0.961 18 N HN 0.209 nan 8.380 nan 0.000 0.443 19 Y N -0.256 120.051 120.300 0.013 0.000 2.468 19 Y HA 0.250 4.797 4.550 -0.004 0.000 0.268 19 Y C 0.752 176.656 175.900 0.007 0.000 1.177 19 Y CA -0.841 57.263 58.100 0.008 0.000 1.265 19 Y CB -0.258 38.204 38.460 0.004 0.000 1.103 19 Y HN 0.017 nan 8.280 nan 0.000 0.522 20 C N 1.320 120.667 119.300 0.077 0.000 2.563 20 C HA 0.212 4.667 4.460 -0.007 0.000 0.358 20 C C 0.803 175.814 174.990 0.035 0.000 1.336 20 C CA -0.838 58.214 59.018 0.056 0.000 2.454 20 C CB 0.163 27.927 27.740 0.038 0.000 2.448 20 C HN 0.401 nan 8.230 nan 0.000 0.670 21 N N 0.000 118.719 118.700 0.031 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.500 38.487 0.021 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667