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 2om1_1_U 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.933 174.900 0.055 0.000 0.946 1 G CA 0.000 45.171 45.100 0.118 0.000 0.502 2 I N 0.411 120.886 120.570 -0.159 0.000 2.264 2 I HA -0.138 4.032 4.170 0.001 0.000 0.248 2 I C 2.524 178.513 176.117 -0.212 0.000 1.111 2 I CA 1.573 62.575 61.300 -0.497 0.000 1.382 2 I CB -0.049 37.394 38.000 -0.928 0.000 1.060 2 I HN 0.209 nan 8.210 nan 0.000 0.418 3 V N 0.743 120.579 119.914 -0.130 0.000 2.323 3 V HA -0.232 3.888 4.120 0.001 0.000 0.244 3 V C 2.326 178.396 176.094 -0.040 0.000 1.041 3 V CA 1.843 64.096 62.300 -0.078 0.000 1.025 3 V CB -0.707 31.081 31.823 -0.058 0.000 0.656 3 V HN 0.387 nan 8.190 nan 0.000 0.451 4 E N 0.129 120.318 120.200 -0.018 0.000 2.058 4 E HA -0.258 4.092 4.350 0.001 0.000 0.194 4 E C 2.211 178.819 176.600 0.014 0.000 0.997 4 E CA 1.577 57.979 56.400 0.003 0.000 0.801 4 E CB -0.355 29.355 29.700 0.017 0.000 0.746 4 E HN 0.646 nan 8.360 nan 0.000 0.450 5 Q N -0.791 119.027 119.800 0.030 0.000 2.079 5 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 5 Q C 1.066 177.084 176.000 0.030 0.000 0.974 5 Q CA 1.602 57.437 55.803 0.054 0.000 0.840 5 Q CB 0.067 28.884 28.738 0.131 0.000 0.898 5 Q HN 0.361 nan 8.270 nan 0.000 0.430 6 c N -1.290 117.308 118.600 -0.005 0.000 3.183 6 c HA 0.298 4.868 4.570 0.001 0.000 0.285 6 c C 1.739 175.816 174.090 -0.023 0.000 1.313 6 c CA -0.693 55.628 56.329 -0.013 0.000 1.711 6 c CB -0.325 42.162 42.510 -0.039 0.000 2.135 6 c HN 0.595 nan 8.230 nan 0.000 0.651 7 C N 1.359 120.644 119.300 -0.024 0.000 2.926 7 C HA 0.069 4.530 4.460 0.001 0.000 0.272 7 C C 2.519 177.503 174.990 -0.011 0.000 1.249 7 C CA 1.037 60.042 59.018 -0.022 0.000 1.691 7 C CB -1.366 26.357 27.740 -0.028 0.000 1.983 7 C HN 0.810 nan 8.230 nan 0.000 0.615 8 T N -1.079 113.473 114.554 -0.004 0.000 2.988 8 T HA 0.074 4.424 4.350 0.001 0.000 0.240 8 T C 0.840 175.542 174.700 0.003 0.000 1.014 8 T CA 0.760 62.860 62.100 -0.000 0.000 1.155 8 T CB -0.338 68.532 68.868 0.003 0.000 0.872 8 T HN 0.454 nan 8.240 nan 0.000 0.440 9 S N 0.894 116.598 115.700 0.008 0.000 2.593 9 S HA 0.656 5.126 4.470 0.001 0.000 0.297 9 S C -0.261 174.345 174.600 0.011 0.000 1.112 9 S CA -1.073 57.133 58.200 0.011 0.000 1.043 9 S CB 0.569 63.779 63.200 0.016 0.000 1.054 9 S HN 0.376 nan 8.310 nan 0.000 0.516 10 I N 1.744 122.321 120.570 0.011 0.000 2.533 10 I HA 0.124 4.294 4.170 0.001 0.000 0.284 10 I C -0.019 176.110 176.117 0.020 0.000 1.109 10 I CA -0.377 60.929 61.300 0.010 0.000 1.412 10 I CB -0.011 37.993 38.000 0.006 0.000 1.396 10 I HN 0.594 nan 8.210 nan 0.000 0.543 11 c N 5.577 124.190 118.600 0.022 0.000 2.388 11 c HA 0.358 4.928 4.570 0.001 0.000 0.362 11 c C 1.013 175.119 174.090 0.027 0.000 1.266 11 c CA -0.660 55.693 56.329 0.040 0.000 2.028 11 c CB 0.377 42.923 42.510 0.059 0.000 2.440 11 c HN 0.902 nan 8.230 nan 0.000 0.547 12 S N 3.240 118.963 115.700 0.038 0.000 2.634 12 S HA 0.312 4.782 4.470 0.001 0.000 0.261 12 S C 0.978 175.562 174.600 -0.027 0.000 1.271 12 S CA -0.541 57.662 58.200 0.005 0.000 0.985 12 S CB 0.311 63.537 63.200 0.044 0.000 0.968 12 S HN 0.635 nan 8.310 nan 0.000 0.568 13 L N -0.297 120.844 121.223 -0.137 0.000 2.131 13 L HA -0.094 4.246 4.340 0.001 0.000 0.210 13 L C 2.205 178.995 176.870 -0.132 0.000 1.092 13 L CA 1.274 56.012 54.840 -0.169 0.000 0.759 13 L CB -0.744 41.150 42.059 -0.276 0.000 0.903 13 L HN 0.693 nan 8.230 nan 0.000 0.435 14 Y N 0.436 120.751 120.300 0.026 0.000 2.181 14 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 14 Y C 2.782 178.698 175.900 0.026 0.000 1.146 14 Y CA 1.008 59.120 58.100 0.021 0.000 1.164 14 Y CB -0.722 37.745 38.460 0.012 0.000 0.982 14 Y HN 0.212 nan 8.280 nan 0.000 0.515 15 Q N -0.292 119.614 119.800 0.176 0.000 2.079 15 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 15 Q C 2.250 178.345 176.000 0.158 0.000 0.974 15 Q CA 1.423 57.306 55.803 0.133 0.000 0.840 15 Q CB -0.359 28.451 28.738 0.120 0.000 0.898 15 Q HN 0.470 nan 8.270 nan 0.000 0.430 16 L N 0.791 122.111 121.223 0.161 0.000 2.201 16 L HA -0.148 4.192 4.340 0.001 0.000 0.212 16 L C 2.515 179.518 176.870 0.223 0.000 1.105 16 L CA 0.705 55.684 54.840 0.233 0.000 0.775 16 L CB -0.297 41.827 42.059 0.107 0.000 0.913 16 L HN 0.262 nan 8.230 nan 0.000 0.440 17 E N 0.634 120.911 120.200 0.127 0.000 2.268 17 E HA -0.197 4.153 4.350 0.001 0.000 0.195 17 E C 1.503 178.138 176.600 0.059 0.000 0.995 17 E CA 0.698 57.155 56.400 0.096 0.000 0.836 17 E CB -0.035 29.727 29.700 0.103 0.000 0.763 17 E HN 0.526 nan 8.360 nan 0.000 0.491 18 N N 0.047 118.751 118.700 0.007 0.000 2.348 18 N HA -0.178 4.562 4.740 0.001 0.000 0.185 18 N C 0.990 176.350 175.510 -0.251 0.000 1.019 18 N CA 0.862 53.824 53.050 -0.148 0.000 0.880 18 N CB -0.321 38.020 38.487 -0.243 0.000 0.965 18 N HN 0.359 nan 8.380 nan 0.000 0.437 19 Y N 0.296 120.606 120.300 0.018 0.000 2.466 19 Y HA 0.163 4.713 4.550 0.000 0.000 0.272 19 Y C 1.232 177.138 175.900 0.010 0.000 1.169 19 Y CA -0.649 57.458 58.100 0.012 0.000 1.285 19 Y CB -0.102 38.363 38.460 0.008 0.000 1.078 19 Y HN -0.080 nan 8.280 nan 0.000 0.523 20 C N 1.205 120.574 119.300 0.114 0.000 2.700 20 C HA 0.052 4.512 4.460 0.001 0.000 0.397 20 C C 1.175 176.194 174.990 0.048 0.000 1.301 20 C CA -0.911 58.151 59.018 0.073 0.000 2.219 20 C CB -0.369 27.403 27.740 0.053 0.000 2.699 20 C HN 0.444 nan 8.230 nan 0.000 0.669 21 N N 0.000 118.724 118.700 0.040 0.000 1.763 21 N HA 0.000 4.740 4.740 0.001 0.000 0.220 21 N CA 0.000 53.067 53.050 0.028 0.000 0.885 21 N CB 0.000 38.502 38.487 0.025 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667