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_C 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 0.028 120.566 120.570 -0.054 0.000 3.971 2 I HA 0.354 4.325 4.170 -0.332 0.000 0.303 2 I C 0.179 176.152 176.117 -0.240 0.000 1.233 2 I CA 0.044 61.149 61.300 -0.325 0.000 1.346 2 I CB 1.117 38.715 38.000 -0.669 0.000 1.273 2 I HN -0.251 7.930 8.210 -0.048 0.000 0.448 3 V N 2.434 122.261 119.914 -0.146 0.000 2.255 3 V HA -0.240 3.806 4.120 -0.124 0.000 0.243 3 V C 1.705 177.760 176.094 -0.065 0.000 1.038 3 V CA 3.511 65.749 62.300 -0.103 0.000 1.008 3 V CB -0.572 31.209 31.823 -0.071 0.000 0.645 3 V HN -0.389 7.732 8.190 -0.115 0.000 0.449 4 E N -1.149 119.027 120.200 -0.041 0.000 2.267 4 E HA -0.311 4.027 4.350 -0.020 0.000 0.197 4 E C 2.128 178.719 176.600 -0.014 0.000 0.998 4 E CA 2.803 59.191 56.400 -0.020 0.000 0.830 4 E CB -0.293 29.403 29.700 -0.007 0.000 0.751 4 E HN 0.142 8.479 8.360 -0.038 0.000 0.491 5 Q N -2.689 117.100 119.800 -0.018 0.000 2.163 5 Q HA -0.149 4.202 4.340 0.017 0.000 0.198 5 Q C 1.842 177.836 176.000 -0.010 0.000 0.954 5 Q CA 3.012 58.818 55.803 0.005 0.000 0.851 5 Q CB 0.129 28.892 28.738 0.042 0.000 0.928 5 Q HN -0.041 8.074 8.270 -0.035 0.134 0.459 6 c N -2.725 115.846 118.600 -0.049 0.000 2.735 6 c HA 0.148 4.768 4.570 -0.021 -0.063 0.271 6 c C 0.898 174.965 174.090 -0.039 0.000 1.281 6 c CA 0.348 56.648 56.329 -0.048 0.000 1.719 6 c CB -0.802 41.651 42.510 -0.095 0.000 2.024 6 c HN -0.246 7.851 8.230 -0.081 0.085 0.566 7 C N 0.572 119.848 119.300 -0.040 0.000 2.480 7 C HA 0.108 4.551 4.460 -0.029 0.000 0.317 7 C C 0.049 175.028 174.990 -0.018 0.000 1.300 7 C CA 1.096 60.096 59.018 -0.030 0.000 1.706 7 C CB -2.316 25.404 27.740 -0.034 0.000 1.840 7 C HN 0.782 8.877 8.230 -0.047 0.108 0.596 8 T N -1.717 112.829 114.554 -0.012 0.000 3.058 8 T HA 0.092 4.439 4.350 -0.006 0.000 0.247 8 T C 0.427 175.126 174.700 -0.001 0.000 0.987 8 T CA 0.778 62.875 62.100 -0.005 0.000 1.062 8 T CB 1.189 70.056 68.868 -0.000 0.000 1.048 8 T HN -0.232 7.901 8.240 -0.013 0.099 0.468 9 S N 0.093 115.794 115.700 0.002 0.000 3.082 9 S HA 0.143 4.615 4.470 0.004 0.000 0.253 9 S C -0.585 174.019 174.600 0.007 0.000 0.961 9 S CA 0.055 58.258 58.200 0.006 0.000 1.129 9 S CB 1.330 64.537 63.200 0.012 0.000 1.083 9 S HN -0.300 8.010 8.310 0.001 0.000 0.605 10 I N -0.107 120.463 120.570 0.000 0.000 8.714 10 I HA -0.543 3.747 4.170 -0.010 -0.126 0.126 10 I C -0.733 175.391 176.117 0.012 0.000 1.854 10 I CA 0.912 62.212 61.300 -0.001 0.000 2.050 10 I CB -0.764 37.236 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 6.721 125.328 118.600 0.011 0.000 2.595 11 c HA -0.004 4.598 4.570 0.054 0.000 0.384 11 c C 0.382 174.497 174.090 0.042 0.000 1.289 11 c CA -0.648 55.706 56.329 0.041 0.000 2.372 11 c CB 0.763 43.305 42.510 0.053 0.000 2.593 11 c HN 0.258 8.485 8.230 -0.005 0.000 0.639 12 S N 1.339 117.080 115.700 0.068 0.000 2.652 12 S HA 0.215 4.703 4.470 0.030 0.000 0.270 12 S C 1.083 175.694 174.600 0.019 0.000 1.243 12 S CA -1.313 56.921 58.200 0.056 0.000 0.999 12 S CB 1.734 65.005 63.200 0.118 0.000 0.973 12 S HN 0.043 8.683 8.310 0.091 -0.276 0.544 13 L N 2.066 123.237 121.223 -0.086 0.000 2.043 13 L HA -0.317 3.951 4.340 -0.120 0.000 0.212 13 L C 1.307 178.054 176.870 -0.206 0.000 1.075 13 L CA 3.611 58.326 54.840 -0.208 0.000 0.752 13 L CB -0.046 41.770 42.059 -0.404 0.000 0.891 13 L HN 0.487 8.664 8.230 -0.089 0.000 0.432 14 Y N -5.360 114.960 120.300 0.033 0.000 2.352 14 Y HA -0.357 4.205 4.550 0.021 0.000 0.292 14 Y C 2.460 178.382 175.900 0.036 0.000 1.136 14 Y CA 2.536 60.651 58.100 0.026 0.000 1.227 14 Y CB -1.038 37.431 38.460 0.015 0.000 0.991 14 Y HN -0.018 8.129 8.280 -0.219 0.002 0.545 15 Q N -1.002 118.915 119.800 0.196 0.000 2.187 15 Q HA -0.221 4.206 4.340 0.146 0.000 0.199 15 Q C 2.154 178.307 176.000 0.255 0.000 0.957 15 Q CA 2.612 58.527 55.803 0.186 0.000 0.857 15 Q CB 0.037 28.887 28.738 0.185 0.000 0.929 15 Q HN -0.466 7.761 8.270 0.175 0.148 0.453 16 L N -2.012 119.339 121.223 0.214 0.000 2.217 16 L HA -0.266 4.367 4.340 0.487 0.000 0.211 16 L C 2.442 179.459 176.870 0.246 0.000 1.107 16 L CA 2.533 57.542 54.840 0.282 0.000 0.783 16 L CB -0.317 41.806 42.059 0.107 0.000 0.919 16 L HN -0.107 8.111 8.230 0.130 0.090 0.442 17 E N -0.125 120.147 120.200 0.120 0.000 2.118 17 E HA -0.364 4.025 4.350 0.064 0.000 0.195 17 E C 2.457 179.066 176.600 0.015 0.000 0.992 17 E CA 3.371 59.812 56.400 0.068 0.000 0.804 17 E CB -0.498 29.242 29.700 0.067 0.000 0.741 17 E HN -0.372 8.026 8.360 0.101 0.022 0.458 18 N N -1.701 116.951 118.700 -0.079 0.000 2.192 18 N HA -0.280 4.347 4.740 -0.188 0.000 0.188 18 N C 1.295 176.565 175.510 -0.400 0.000 1.013 18 N CA 2.361 55.228 53.050 -0.305 0.000 0.863 18 N CB -0.323 37.846 38.487 -0.530 0.000 0.990 18 N HN -0.411 7.943 8.380 -0.026 0.010 0.430 19 Y N -5.134 115.175 120.300 0.014 0.000 2.500 19 Y HA -0.028 4.528 4.550 0.009 0.000 0.270 19 Y C 0.173 176.076 175.900 0.006 0.000 1.134 19 Y CA -0.098 58.008 58.100 0.009 0.000 1.293 19 Y CB -0.213 38.251 38.460 0.006 0.000 1.063 19 Y HN -0.761 7.405 8.280 0.041 0.138 0.534 20 C N 0.888 120.262 119.300 0.124 0.000 2.775 20 C HA -0.138 4.373 4.460 0.085 0.000 0.391 20 C C 0.400 175.420 174.990 0.049 0.000 1.295 20 C CA 0.904 59.968 59.018 0.076 0.000 2.119 20 C CB 0.408 28.177 27.740 0.049 0.000 2.705 20 C HN -0.201 7.895 8.230 0.101 0.195 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