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 1qiy_1_E 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.923 174.900 0.038 0.000 0.946 1 G CA 0.000 45.130 45.100 0.049 0.000 0.502 2 I N 0.822 121.365 120.570 -0.044 0.000 2.286 2 I HA -0.032 4.142 4.170 0.006 0.000 0.245 2 I C 2.832 178.874 176.117 -0.124 0.000 1.104 2 I CA 2.343 63.521 61.300 -0.204 0.000 1.397 2 I CB -0.108 37.544 38.000 -0.581 0.000 1.072 2 I HN 0.741 nan 8.210 nan 0.000 0.417 3 V N -0.335 119.525 119.914 -0.090 0.000 2.358 3 V HA -0.209 3.914 4.120 0.006 0.000 0.246 3 V C 2.211 178.286 176.094 -0.031 0.000 1.047 3 V CA 2.066 64.330 62.300 -0.060 0.000 1.035 3 V CB -1.029 30.765 31.823 -0.049 0.000 0.658 3 V HN 0.433 nan 8.190 nan 0.000 0.452 4 E N 0.406 120.596 120.200 -0.016 0.000 2.150 4 E HA -0.123 4.231 4.350 0.006 0.000 0.193 4 E C 2.355 178.958 176.600 0.005 0.000 0.985 4 E CA 1.450 57.848 56.400 -0.003 0.000 0.814 4 E CB -0.339 29.363 29.700 0.004 0.000 0.752 4 E HN 0.651 nan 8.360 nan 0.000 0.466 5 Q N -0.796 119.012 119.800 0.013 0.000 2.163 5 Q HA 0.044 4.387 4.340 0.006 0.000 0.198 5 Q C 1.752 177.762 176.000 0.017 0.000 0.954 5 Q CA 0.928 56.747 55.803 0.028 0.000 0.851 5 Q CB -0.012 28.764 28.738 0.064 0.000 0.928 5 Q HN 0.344 nan 8.270 nan 0.000 0.459 6 c N -1.008 117.589 118.600 -0.005 0.000 3.038 6 c HA 0.221 4.794 4.570 0.006 0.000 0.279 6 c C 2.026 176.106 174.090 -0.017 0.000 1.276 6 c CA -0.617 55.706 56.329 -0.011 0.000 1.697 6 c CB -0.432 42.058 42.510 -0.033 0.000 2.032 6 c HN 0.466 nan 8.230 nan 0.000 0.636 7 C N 0.301 119.590 119.300 -0.019 0.000 2.906 7 C HA 0.091 4.555 4.460 0.006 0.000 0.274 7 C C 2.376 177.361 174.990 -0.008 0.000 1.257 7 C CA 0.558 59.566 59.018 -0.017 0.000 1.695 7 C CB -1.280 26.447 27.740 -0.023 0.000 1.958 7 C HN 0.670 nan 8.230 nan 0.000 0.619 8 T N -0.984 113.568 114.554 -0.003 0.000 3.033 8 T HA 0.097 4.450 4.350 0.006 0.000 0.248 8 T C 0.772 175.474 174.700 0.004 0.000 1.040 8 T CA 0.927 63.028 62.100 0.001 0.000 1.133 8 T CB 0.233 69.103 68.868 0.004 0.000 0.895 8 T HN 0.351 nan 8.240 nan 0.000 0.465 9 S N -0.734 114.970 115.700 0.007 0.000 2.638 9 S HA 0.610 5.083 4.470 0.006 0.000 0.274 9 S C -1.470 173.137 174.600 0.012 0.000 1.157 9 S CA -0.779 57.427 58.200 0.011 0.000 0.826 9 S CB 1.027 64.236 63.200 0.015 0.000 1.139 9 S HN 0.216 nan 8.310 nan 0.000 0.474 10 I N 2.360 122.939 120.570 0.015 0.000 2.363 10 I HA 0.204 4.378 4.170 0.006 0.000 0.292 10 I C 0.004 176.137 176.117 0.026 0.000 1.075 10 I CA -0.300 61.010 61.300 0.016 0.000 1.333 10 I CB 0.091 38.100 38.000 0.016 0.000 1.415 10 I HN 0.459 nan 8.210 nan 0.000 0.502 11 c N 5.120 123.737 118.600 0.028 0.000 2.652 11 c HA 0.232 4.806 4.570 0.006 0.000 0.412 11 c C 1.258 175.377 174.090 0.049 0.000 1.294 11 c CA -0.501 55.854 56.329 0.043 0.000 2.127 11 c CB 0.125 42.664 42.510 0.049 0.000 2.691 11 c HN 0.874 nan 8.230 nan 0.000 0.615 12 S N 2.597 118.338 115.700 0.067 0.000 2.686 12 S HA 0.421 4.894 4.470 0.006 0.000 0.270 12 S C 0.961 175.612 174.600 0.085 0.000 1.194 12 S CA -0.710 57.536 58.200 0.078 0.000 0.990 12 S CB 0.302 63.564 63.200 0.104 0.000 1.029 12 S HN 0.599 nan 8.310 nan 0.000 0.560 13 L N -0.374 120.904 121.223 0.091 0.000 2.042 13 L HA -0.110 4.234 4.340 0.006 0.000 0.210 13 L C 2.518 179.457 176.870 0.115 0.000 1.076 13 L CA 1.900 56.794 54.840 0.089 0.000 0.749 13 L CB -0.809 41.297 42.059 0.079 0.000 0.893 13 L HN 0.811 nan 8.230 nan 0.000 0.432 14 Y N 1.258 121.572 120.300 0.023 0.000 2.081 14 Y HA -0.330 4.223 4.550 0.005 0.000 0.280 14 Y C 2.659 178.571 175.900 0.020 0.000 1.163 14 Y CA 1.843 59.952 58.100 0.016 0.000 1.135 14 Y CB -0.467 37.998 38.460 0.009 0.000 0.970 14 Y HN 0.231 nan 8.280 nan 0.000 0.498 15 Q N -0.349 119.362 119.800 -0.149 0.000 2.224 15 Q HA -0.116 4.228 4.340 0.006 0.000 0.203 15 Q C 2.248 178.232 176.000 -0.027 0.000 0.970 15 Q CA 1.507 57.206 55.803 -0.174 0.000 0.865 15 Q CB -0.147 28.584 28.738 -0.011 0.000 0.922 15 Q HN 0.511 nan 8.270 nan 0.000 0.445 16 L N 0.524 121.773 121.223 0.042 0.000 2.179 16 L HA -0.091 4.253 4.340 0.006 0.000 0.208 16 L C 2.124 179.058 176.870 0.106 0.000 1.096 16 L CA 0.648 55.570 54.840 0.136 0.000 0.779 16 L CB -0.235 41.872 42.059 0.080 0.000 0.922 16 L HN 0.188 nan 8.230 nan 0.000 0.443 17 E N 0.352 120.549 120.200 -0.005 0.000 2.209 17 E HA -0.271 4.082 4.350 0.006 0.000 0.196 17 E C 1.614 178.146 176.600 -0.113 0.000 0.993 17 E CA 1.280 57.659 56.400 -0.036 0.000 0.819 17 E CB -0.281 29.401 29.700 -0.031 0.000 0.745 17 E HN 0.469 nan 8.360 nan 0.000 0.477 18 N N 0.209 118.761 118.700 -0.245 0.000 2.272 18 N HA -0.196 4.548 4.740 0.006 0.000 0.185 18 N C 1.104 176.334 175.510 -0.466 0.000 1.014 18 N CA 1.124 53.919 53.050 -0.425 0.000 0.870 18 N CB -0.102 37.998 38.487 -0.646 0.000 0.975 18 N HN 0.180 nan 8.380 nan 0.000 0.433 19 Y N -0.516 119.744 120.300 -0.066 0.000 2.466 19 Y HA 0.279 4.830 4.550 0.001 0.000 0.272 19 Y C 0.635 176.516 175.900 -0.031 0.000 1.169 19 Y CA -0.614 57.460 58.100 -0.043 0.000 1.285 19 Y CB -0.350 38.087 38.460 -0.038 0.000 1.078 19 Y HN 0.044 nan 8.280 nan 0.000 0.523 20 C N 1.873 121.212 119.300 0.064 0.000 2.601 20 C HA 0.171 4.635 4.460 0.006 0.000 0.409 20 C C 0.864 175.862 174.990 0.014 0.000 1.293 20 C CA -1.440 57.602 59.018 0.041 0.000 2.101 20 C CB -0.285 27.469 27.740 0.025 0.000 2.639 20 C HN 0.369 nan 8.230 nan 0.000 0.592 21 N N 0.000 118.711 118.700 0.018 0.000 1.763 21 N HA 0.000 4.744 4.740 0.006 0.000 0.220 21 N CA 0.000 53.055 53.050 0.008 0.000 0.885 21 N CB 0.000 38.494 38.487 0.011 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667