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_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 4.004 3.960 0.073 0.000 0.244 1 G C 0.000 174.945 174.900 0.075 0.000 0.946 1 G CA 0.000 45.144 45.100 0.073 0.000 0.502 2 I N 0.025 120.563 120.570 -0.053 0.000 3.971 2 I HA 0.354 4.325 4.170 -0.333 0.000 0.303 2 I C 0.173 176.146 176.117 -0.240 0.000 1.233 2 I CA 0.046 61.151 61.300 -0.325 0.000 1.346 2 I CB 1.120 38.718 38.000 -0.670 0.000 1.273 2 I HN -0.250 7.931 8.210 -0.047 0.000 0.448 3 V N 2.420 122.246 119.914 -0.145 0.000 2.255 3 V HA -0.238 3.808 4.120 -0.124 0.000 0.243 3 V C 1.704 177.759 176.094 -0.065 0.000 1.038 3 V CA 3.512 65.751 62.300 -0.103 0.000 1.008 3 V CB -0.569 31.212 31.823 -0.071 0.000 0.645 3 V HN -0.391 7.731 8.190 -0.114 0.000 0.449 4 E N -1.144 119.031 120.200 -0.041 0.000 2.267 4 E HA -0.311 4.028 4.350 -0.019 0.000 0.197 4 E C 2.123 178.715 176.600 -0.014 0.000 0.998 4 E CA 2.800 59.188 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 0.140 8.477 8.360 -0.038 0.000 0.491 5 Q N -2.715 117.075 119.800 -0.018 0.000 2.163 5 Q HA -0.148 4.203 4.340 0.017 0.000 0.198 5 Q C 1.829 177.823 176.000 -0.010 0.000 0.954 5 Q CA 3.003 58.809 55.803 0.005 0.000 0.851 5 Q CB 0.130 28.893 28.738 0.042 0.000 0.928 5 Q HN -0.041 8.075 8.270 -0.035 0.133 0.459 6 c N -2.743 115.827 118.600 -0.049 0.000 2.735 6 c HA 0.151 4.772 4.570 -0.021 -0.063 0.271 6 c C 0.874 174.940 174.090 -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 41.663 42.510 -0.095 0.000 2.024 6 c HN -0.250 7.847 8.230 -0.081 0.085 0.566 7 C N 0.588 119.864 119.300 -0.040 0.000 2.480 7 C HA 0.112 4.554 4.460 -0.029 0.000 0.317 7 C C 0.039 175.018 174.990 -0.018 0.000 1.300 7 C CA 1.083 60.083 59.018 -0.030 0.000 1.706 7 C CB -2.317 25.403 27.740 -0.034 0.000 1.840 7 C HN 0.775 8.869 8.230 -0.047 0.107 0.596 8 T N -1.742 112.805 114.554 -0.012 0.000 3.058 8 T HA 0.092 4.439 4.350 -0.006 0.000 0.247 8 T C 0.423 175.123 174.700 -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 -0.231 7.903 8.240 -0.013 0.098 0.468 9 S N 0.102 115.803 115.700 0.002 0.000 3.082 9 S HA 0.143 4.615 4.470 0.004 0.000 0.253 9 S C -0.588 174.016 174.600 0.007 0.000 0.961 9 S CA 0.055 58.258 58.200 0.006 0.000 1.129 9 S CB 1.326 64.532 63.200 0.012 0.000 1.083 9 S HN -0.293 8.017 8.310 0.001 0.000 0.605 10 I N -0.111 120.459 120.570 0.000 0.000 8.714 10 I HA -0.543 3.749 4.170 -0.010 -0.128 0.126 10 I C -0.718 175.406 176.117 0.012 0.000 1.854 10 I CA 0.907 62.207 61.300 -0.001 0.000 2.050 10 I CB -0.778 37.222 38.000 -0.000 0.000 3.870 10 I HN -0.645 7.562 8.210 -0.005 0.000 0.173 11 c N 6.724 125.331 118.600 0.011 0.000 2.595 11 c HA -0.009 4.593 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 -0.631 55.723 56.329 0.041 0.000 2.372 11 c CB 0.746 43.288 42.510 0.053 0.000 2.593 11 c HN 0.263 8.490 8.230 -0.006 0.000 0.639 12 S N 1.334 117.074 115.700 0.068 0.000 2.652 12 S HA 0.214 4.702 4.470 0.030 0.000 0.270 12 S C 1.082 175.693 174.600 0.019 0.000 1.243 12 S CA -1.315 56.919 58.200 0.056 0.000 0.999 12 S CB 1.735 65.006 63.200 0.118 0.000 0.973 12 S HN 0.052 8.695 8.310 0.091 -0.279 0.544 13 L N 2.056 123.227 121.223 -0.086 0.000 2.043 13 L HA -0.317 3.951 4.340 -0.120 0.000 0.212 13 L C 1.310 178.056 176.870 -0.206 0.000 1.075 13 L CA 3.615 58.330 54.840 -0.209 0.000 0.752 13 L CB -0.049 41.767 42.059 -0.405 0.000 0.891 13 L HN 0.484 8.661 8.230 -0.088 0.000 0.432 14 Y N -5.358 114.962 120.300 0.033 0.000 2.352 14 Y HA -0.357 4.205 4.550 0.021 0.000 0.292 14 Y C 2.463 178.385 175.900 0.037 0.000 1.136 14 Y CA 2.537 60.653 58.100 0.026 0.000 1.227 14 Y CB -1.039 37.430 38.460 0.015 0.000 0.991 14 Y HN -0.015 8.130 8.280 -0.220 0.002 0.545 15 Q N -1.004 118.914 119.800 0.196 0.000 2.187 15 Q HA -0.223 4.205 4.340 0.146 0.000 0.199 15 Q C 2.152 178.305 176.000 0.256 0.000 0.957 15 Q CA 2.618 58.533 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 -0.474 7.754 8.270 0.175 0.147 0.453 16 L N -1.999 119.353 121.223 0.214 0.000 2.217 16 L HA -0.268 4.363 4.340 0.486 0.000 0.211 16 L C 2.442 179.460 176.870 0.248 0.000 1.107 16 L CA 2.546 57.555 54.840 0.283 0.000 0.783 16 L CB -0.313 41.810 42.059 0.107 0.000 0.919 16 L HN -0.115 8.104 8.230 0.130 0.089 0.442 17 E N -0.109 120.163 120.200 0.121 0.000 2.118 17 E HA -0.369 4.020 4.350 0.064 0.000 0.195 17 E C 2.458 179.068 176.600 0.016 0.000 0.992 17 E CA 3.399 59.840 56.400 0.069 0.000 0.804 17 E CB -0.500 29.240 29.700 0.067 0.000 0.741 17 E HN -0.376 8.023 8.360 0.101 0.022 0.458 18 N N -1.754 116.900 118.700 -0.078 0.000 2.192 18 N HA -0.280 4.347 4.740 -0.187 0.000 0.188 18 N C 1.305 176.576 175.510 -0.399 0.000 1.013 18 N CA 2.368 55.236 53.050 -0.303 0.000 0.863 18 N CB -0.333 37.839 38.487 -0.526 0.000 0.990 18 N HN -0.404 7.952 8.380 -0.024 0.010 0.430 19 Y N -5.138 115.170 120.300 0.014 0.000 2.500 19 Y HA -0.026 4.529 4.550 0.009 0.000 0.270 19 Y C 0.173 176.077 175.900 0.006 0.000 1.134 19 Y CA -0.096 58.010 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 -0.750 7.419 8.280 0.046 0.139 0.534 20 C N 0.887 120.261 119.300 0.124 0.000 2.775 20 C HA -0.139 4.372 4.460 0.085 0.000 0.391 20 C C 0.396 175.415 174.990 0.049 0.000 1.295 20 C CA 0.910 59.974 59.018 0.076 0.000 2.119 20 C CB 0.414 28.183 27.740 0.049 0.000 2.705 20 C HN -0.187 7.908 8.230 0.102 0.196 0.710 21 N N 0.000 118.723 118.700 0.039 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