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 2aiy_1_G 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 -0.009 0.000 0.244 1 G C 0.000 174.852 174.900 -0.080 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 I N -1.978 118.477 120.570 -0.192 0.000 4.886 2 I HA 0.303 4.240 4.170 -0.388 0.000 0.312 2 I C -0.833 175.153 176.117 -0.217 0.000 1.161 2 I CA 0.841 61.903 61.300 -0.397 0.000 1.393 2 I CB 1.400 38.921 38.000 -0.799 0.000 1.647 2 I HN 0.071 8.199 8.210 -0.137 0.000 0.496 3 V N 1.615 121.440 119.914 -0.150 0.000 2.535 3 V HA -0.074 3.990 4.120 -0.095 0.000 0.246 3 V C 1.805 177.866 176.094 -0.054 0.000 1.045 3 V CA 2.676 64.921 62.300 -0.092 0.000 1.058 3 V CB -0.903 30.875 31.823 -0.076 0.000 0.689 3 V HN -0.207 7.894 8.190 -0.148 0.000 0.461 4 E N 0.282 120.455 120.200 -0.045 0.000 2.051 4 E HA -0.221 4.117 4.350 -0.021 0.000 0.192 4 E C 1.666 178.259 176.600 -0.012 0.000 0.991 4 E CA 3.292 59.678 56.400 -0.023 0.000 0.799 4 E CB -0.469 29.221 29.700 -0.016 0.000 0.748 4 E HN 0.385 8.712 8.360 -0.055 0.000 0.449 5 Q N -3.719 116.077 119.800 -0.007 0.000 2.297 5 Q HA -0.123 4.226 4.340 0.015 0.000 0.204 5 Q C 1.665 177.672 176.000 0.012 0.000 0.962 5 Q CA 2.231 58.042 55.803 0.013 0.000 0.879 5 Q CB -0.387 28.374 28.738 0.039 0.000 0.947 5 Q HN 0.256 8.517 8.270 -0.016 0.000 0.462 6 c N -2.276 116.321 118.600 -0.004 0.000 2.609 6 c HA 0.226 4.802 4.570 0.011 0.000 0.305 6 c C 1.629 175.714 174.090 -0.008 0.000 1.319 6 c CA 0.516 56.844 56.329 -0.002 0.000 1.793 6 c CB -0.803 41.700 42.510 -0.012 0.000 2.260 6 c HN -0.804 7.270 8.230 -0.021 0.143 0.535 7 C N 0.480 119.771 119.300 -0.015 0.000 2.539 7 C HA -0.102 4.351 4.460 -0.013 0.000 0.271 7 C C 1.050 176.035 174.990 -0.008 0.000 1.412 7 C CA 2.879 61.889 59.018 -0.013 0.000 1.729 7 C CB -1.996 25.733 27.740 -0.018 0.000 1.739 7 C HN 0.701 8.809 8.230 -0.021 0.110 0.570 8 T N 1.430 115.981 114.554 -0.004 0.000 2.815 8 T HA -0.021 4.327 4.350 -0.002 0.000 0.244 8 T C 0.335 175.036 174.700 0.001 0.000 1.040 8 T CA 2.123 64.222 62.100 -0.001 0.000 1.176 8 T CB 0.532 69.402 68.868 0.002 0.000 0.880 8 T HN 0.045 8.199 8.240 -0.003 0.085 0.414 9 S N -0.956 114.746 115.700 0.004 0.000 3.073 9 S HA 0.154 4.625 4.470 0.002 0.000 0.252 9 S C -1.138 173.465 174.600 0.005 0.000 0.953 9 S CA -0.253 57.949 58.200 0.004 0.000 1.105 9 S CB 1.019 64.222 63.200 0.006 0.000 1.070 9 S HN -0.083 8.230 8.310 0.006 0.000 0.574 10 I N -1.121 119.452 120.570 0.004 0.000 8.883 10 I HA -0.541 3.738 4.170 0.003 -0.106 0.126 10 I C -0.370 175.755 176.117 0.013 0.000 1.864 10 I CA 0.911 62.214 61.300 0.005 0.000 2.038 10 I CB -0.332 37.669 38.000 0.001 0.000 3.914 10 I HN -0.466 7.746 8.210 0.003 0.000 0.169 11 c N 4.430 123.042 118.600 0.019 0.000 2.345 11 c HA 0.201 4.794 4.570 0.037 0.000 0.370 11 c C -0.520 173.584 174.090 0.022 0.000 1.209 11 c CA -1.697 54.652 56.329 0.034 0.000 2.133 11 c CB 1.266 43.813 42.510 0.060 0.000 2.293 11 c HN 0.208 8.447 8.230 0.015 0.000 0.544 12 S N 0.124 115.844 115.700 0.033 0.000 2.617 12 S HA 0.086 4.547 4.470 -0.014 0.000 0.269 12 S C 1.510 176.090 174.600 -0.033 0.000 1.292 12 S CA -0.878 57.327 58.200 0.008 0.000 1.010 12 S CB 1.477 64.713 63.200 0.060 0.000 0.944 12 S HN 0.080 8.569 8.310 0.053 -0.147 0.536 13 L N 5.365 126.495 121.223 -0.155 0.000 2.012 13 L HA -0.221 4.040 4.340 -0.131 0.000 0.210 13 L C 1.179 177.932 176.870 -0.196 0.000 1.073 13 L CA 3.015 57.713 54.840 -0.237 0.000 0.748 13 L CB 0.105 41.906 42.059 -0.430 0.000 0.891 13 L HN 0.528 8.647 8.230 -0.185 0.000 0.431 14 Y N -4.662 115.641 120.300 0.004 0.000 2.352 14 Y HA -0.373 4.168 4.550 -0.015 0.000 0.292 14 Y C 2.432 178.318 175.900 -0.023 0.000 1.136 14 Y CA 2.687 60.780 58.100 -0.011 0.000 1.227 14 Y CB -1.016 37.436 38.460 -0.014 0.000 0.991 14 Y HN -0.663 7.375 8.280 -0.403 0.000 0.545 15 Q N -1.287 118.585 119.800 0.119 0.000 2.123 15 Q HA -0.236 4.125 4.340 0.036 0.000 0.199 15 Q C 2.611 178.656 176.000 0.075 0.000 0.966 15 Q CA 2.607 58.457 55.803 0.079 0.000 0.845 15 Q CB -0.132 28.673 28.738 0.112 0.000 0.907 15 Q HN -0.681 7.503 8.270 0.103 0.148 0.439 16 L N -0.759 120.533 121.223 0.115 0.000 2.141 16 L HA -0.289 4.292 4.340 0.402 0.000 0.209 16 L C 2.221 179.156 176.870 0.108 0.000 1.094 16 L CA 2.843 57.796 54.840 0.188 0.000 0.763 16 L CB -0.499 41.624 42.059 0.106 0.000 0.908 16 L HN -0.421 7.855 8.230 0.076 0.000 0.437 17 E N -1.312 118.908 120.200 0.034 0.000 2.267 17 E HA -0.295 4.072 4.350 0.028 0.000 0.197 17 E C 2.584 179.150 176.600 -0.056 0.000 0.998 17 E CA 2.784 59.192 56.400 0.014 0.000 0.830 17 E CB -0.863 28.866 29.700 0.048 0.000 0.751 17 E HN -0.250 8.115 8.360 0.037 0.017 0.491 18 N N -0.794 117.789 118.700 -0.195 0.000 2.459 18 N HA -0.130 4.482 4.740 -0.213 0.000 0.181 18 N C 0.649 175.888 175.510 -0.451 0.000 1.046 18 N CA 2.082 54.908 53.050 -0.373 0.000 0.904 18 N CB 0.049 38.195 38.487 -0.569 0.000 0.964 18 N HN -0.501 7.620 8.380 -0.184 0.149 0.444 19 Y N -4.793 115.518 120.300 0.018 0.000 2.467 19 Y HA 0.106 4.663 4.550 0.011 0.000 0.250 19 Y C -0.113 175.793 175.900 0.010 0.000 1.155 19 Y CA -0.506 57.601 58.100 0.012 0.000 1.249 19 Y CB -0.297 38.169 38.460 0.009 0.000 1.146 19 Y HN -0.321 7.704 8.280 -0.125 0.180 0.524 20 C N 2.042 121.400 119.300 0.097 0.000 2.657 20 C HA -0.006 4.501 4.460 0.078 0.000 0.404 20 C C -0.803 174.214 174.990 0.045 0.000 1.291 20 C CA 0.127 59.184 59.018 0.066 0.000 2.218 20 C CB -0.002 27.763 27.740 0.041 0.000 2.687 20 C HN -0.424 7.645 8.230 0.046 0.189 0.634 21 N N 0.000 118.723 118.700 0.039 0.000 1.763 21 N HA 0.000 4.755 4.740 0.025 0.000 0.220 21 N CA 0.000 53.067 53.050 0.029 0.000 0.885 21 N CB 0.000 38.506 38.487 0.031 0.000 1.341 21 N HN 0.000 8.404 8.380 0.040 0.000 0.667