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 4aiy_1_K 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 4.004 3.960 0.073 0.000 0.244 1 G C 0.000 174.945 174.900 0.074 0.000 0.946 1 G CA 0.000 45.144 45.100 0.073 0.000 0.502 2 I N 0.023 120.561 120.570 -0.054 0.000 3.971 2 I HA 0.354 4.324 4.170 -0.333 0.000 0.303 2 I C 0.172 176.145 176.117 -0.241 0.000 1.233 2 I CA 0.044 61.148 61.300 -0.326 0.000 1.346 2 I CB 1.119 38.717 38.000 -0.670 0.000 1.273 2 I HN -0.250 7.931 8.210 -0.048 0.000 0.448 3 V N 2.424 122.250 119.914 -0.146 0.000 2.255 3 V HA -0.239 3.807 4.120 -0.124 0.000 0.243 3 V C 1.706 177.761 176.094 -0.065 0.000 1.038 3 V CA 3.508 65.746 62.300 -0.103 0.000 1.008 3 V CB -0.571 31.210 31.823 -0.071 0.000 0.645 3 V HN -0.391 7.730 8.190 -0.115 0.000 0.449 4 E N -1.135 119.041 120.200 -0.041 0.000 2.267 4 E HA -0.312 4.026 4.350 -0.020 0.000 0.197 4 E C 2.135 178.726 176.600 -0.014 0.000 0.998 4 E CA 2.815 59.203 56.400 -0.020 0.000 0.830 4 E CB -0.292 29.404 29.700 -0.007 0.000 0.751 4 E HN 0.141 8.478 8.360 -0.038 0.000 0.491 5 Q N -2.706 117.083 119.800 -0.018 0.000 2.163 5 Q HA -0.150 4.201 4.340 0.017 0.000 0.198 5 Q C 1.836 177.830 176.000 -0.010 0.000 0.954 5 Q CA 3.009 58.815 55.803 0.005 0.000 0.851 5 Q CB 0.123 28.886 28.738 0.042 0.000 0.928 5 Q HN -0.038 8.079 8.270 -0.035 0.132 0.459 6 c N -2.753 115.817 118.600 -0.049 0.000 2.735 6 c HA 0.150 4.770 4.570 -0.021 -0.063 0.271 6 c C 0.884 174.951 174.090 -0.039 0.000 1.281 6 c CA 0.327 56.627 56.329 -0.048 0.000 1.719 6 c CB -0.789 41.664 42.510 -0.095 0.000 2.024 6 c HN -0.254 7.842 8.230 -0.081 0.085 0.566 7 C N 0.578 119.854 119.300 -0.040 0.000 2.480 7 C HA 0.109 4.552 4.460 -0.029 0.000 0.317 7 C C 0.045 175.025 174.990 -0.018 0.000 1.300 7 C CA 1.097 60.096 59.018 -0.030 0.000 1.706 7 C CB -2.316 25.403 27.740 -0.034 0.000 1.840 7 C HN 0.778 8.872 8.230 -0.047 0.107 0.596 8 T N -1.704 112.843 114.554 -0.012 0.000 3.058 8 T HA 0.091 4.437 4.350 -0.006 0.000 0.247 8 T C 0.429 175.128 174.700 -0.001 0.000 0.987 8 T CA 0.789 62.887 62.100 -0.005 0.000 1.062 8 T CB 1.180 70.048 68.868 -0.001 0.000 1.048 8 T HN -0.232 7.902 8.240 -0.013 0.098 0.468 9 S N 0.105 115.806 115.700 0.002 0.000 3.082 9 S HA 0.145 4.617 4.470 0.004 0.000 0.253 9 S C -0.589 174.015 174.600 0.007 0.000 0.961 9 S CA 0.050 58.254 58.200 0.006 0.000 1.129 9 S CB 1.321 64.528 63.200 0.011 0.000 1.083 9 S HN -0.294 8.017 8.310 0.001 0.000 0.605 10 I N -0.116 120.454 120.570 0.000 0.000 8.714 10 I HA -0.543 3.748 4.170 -0.010 -0.127 0.126 10 I C -0.723 175.401 176.117 0.012 0.000 1.854 10 I CA 0.905 62.204 61.300 -0.001 0.000 2.050 10 I CB -0.775 37.224 38.000 -0.000 0.000 3.870 10 I HN -0.646 7.561 8.210 -0.005 0.000 0.173 11 c N 6.730 125.337 118.600 0.011 0.000 2.595 11 c HA -0.007 4.595 4.570 0.054 0.000 0.384 11 c C 0.383 174.498 174.090 0.042 0.000 1.289 11 c CA -0.635 55.718 56.329 0.041 0.000 2.372 11 c CB 0.755 43.296 42.510 0.053 0.000 2.593 11 c HN 0.260 8.486 8.230 -0.006 0.000 0.639 12 S N 1.329 117.069 115.700 0.067 0.000 2.652 12 S HA 0.214 4.702 4.470 0.030 0.000 0.270 12 S C 1.080 175.692 174.600 0.019 0.000 1.243 12 S CA -1.312 56.921 58.200 0.056 0.000 0.999 12 S CB 1.738 65.009 63.200 0.117 0.000 0.973 12 S HN 0.049 8.691 8.310 0.091 -0.278 0.544 13 L N 2.066 123.236 121.223 -0.087 0.000 2.043 13 L HA -0.317 3.951 4.340 -0.121 0.000 0.212 13 L C 1.308 178.054 176.870 -0.207 0.000 1.075 13 L CA 3.615 58.329 54.840 -0.210 0.000 0.752 13 L CB -0.049 41.766 42.059 -0.407 0.000 0.891 13 L HN 0.485 8.661 8.230 -0.089 0.000 0.432 14 Y N -5.357 114.963 120.300 0.033 0.000 2.352 14 Y HA -0.359 4.204 4.550 0.021 0.000 0.292 14 Y C 2.463 178.384 175.900 0.036 0.000 1.136 14 Y CA 2.539 60.655 58.100 0.026 0.000 1.227 14 Y CB -1.040 37.429 38.460 0.015 0.000 0.991 14 Y HN -0.016 8.127 8.280 -0.224 0.002 0.545 15 Q N -1.014 118.903 119.800 0.196 0.000 2.187 15 Q HA -0.221 4.207 4.340 0.146 0.000 0.199 15 Q C 2.152 178.305 176.000 0.255 0.000 0.957 15 Q CA 2.610 58.524 55.803 0.186 0.000 0.857 15 Q CB 0.034 28.883 28.738 0.185 0.000 0.929 15 Q HN -0.469 7.757 8.270 0.174 0.148 0.453 16 L N -2.003 119.348 121.223 0.213 0.000 2.217 16 L HA -0.264 4.368 4.340 0.486 0.000 0.211 16 L C 2.440 179.457 176.870 0.246 0.000 1.107 16 L CA 2.528 57.537 54.840 0.282 0.000 0.783 16 L CB -0.312 41.811 42.059 0.107 0.000 0.919 16 L HN -0.115 8.102 8.230 0.129 0.090 0.442 17 E N -0.076 120.196 120.200 0.120 0.000 2.118 17 E HA -0.366 4.023 4.350 0.064 0.000 0.195 17 E C 2.450 179.059 176.600 0.015 0.000 0.992 17 E CA 3.401 59.842 56.400 0.068 0.000 0.804 17 E CB -0.495 29.245 29.700 0.067 0.000 0.741 17 E HN -0.379 8.019 8.360 0.101 0.022 0.458 18 N N -1.757 116.896 118.700 -0.078 0.000 2.192 18 N HA -0.280 4.348 4.740 -0.187 0.000 0.188 18 N C 1.302 176.572 175.510 -0.399 0.000 1.013 18 N CA 2.368 55.237 53.050 -0.303 0.000 0.863 18 N CB -0.339 37.834 38.487 -0.524 0.000 0.990 18 N HN -0.401 7.955 8.380 -0.024 0.010 0.430 19 Y N -5.118 115.190 120.300 0.014 0.000 2.500 19 Y HA -0.028 4.527 4.550 0.009 0.000 0.270 19 Y C 0.179 176.082 175.900 0.006 0.000 1.134 19 Y CA -0.091 58.015 58.100 0.009 0.000 1.293 19 Y CB -0.210 38.253 38.460 0.006 0.000 1.063 19 Y HN -0.758 7.409 8.280 0.043 0.139 0.534 20 C N 0.883 120.257 119.300 0.124 0.000 2.775 20 C HA -0.140 4.371 4.460 0.085 0.000 0.391 20 C C 0.404 175.423 174.990 0.049 0.000 1.295 20 C CA 0.910 59.974 59.018 0.076 0.000 2.119 20 C CB 0.406 28.175 27.740 0.049 0.000 2.705 20 C HN -0.203 7.894 8.230 0.101 0.194 0.710 21 N N 0.000 118.723 118.700 0.038 0.000 1.763 21 N HA 0.000 4.756 4.740 0.027 0.000 0.220 21 N CA 0.000 53.066 53.050 0.027 0.000 0.885 21 N CB 0.000 38.502 38.487 0.026 0.000 1.341 21 N HN 0.000 8.403 8.380 0.038 0.000 0.667