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 1t1k_1_A 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 3.931 3.960 -0.049 0.000 0.244 1 G C 0.000 174.844 174.900 -0.094 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 2 I N -0.717 119.740 120.570 -0.188 0.000 3.445 2 I HA 0.157 4.218 4.170 -0.182 0.000 0.288 2 I C 0.978 177.004 176.117 -0.151 0.000 1.198 2 I CA 0.684 61.835 61.300 -0.248 0.000 1.417 2 I CB 0.937 38.604 38.000 -0.555 0.000 1.205 2 I HN 0.046 8.139 8.210 -0.194 0.000 0.448 3 V N 1.256 121.092 119.914 -0.130 0.000 2.453 3 V HA -0.343 3.728 4.120 -0.081 0.000 0.252 3 V C 0.655 176.715 176.094 -0.056 0.000 1.068 3 V CA 2.823 65.073 62.300 -0.082 0.000 1.070 3 V CB -0.416 31.367 31.823 -0.066 0.000 0.664 3 V HN -0.258 7.844 8.190 -0.146 0.000 0.461 4 E N -1.879 118.290 120.200 -0.052 0.000 2.290 4 E HA -0.111 4.222 4.350 -0.028 0.000 0.199 4 E C 1.438 178.021 176.600 -0.027 0.000 0.912 4 E CA 1.545 57.925 56.400 -0.032 0.000 0.924 4 E CB 0.182 29.867 29.700 -0.025 0.000 0.901 4 E HN 0.000 8.297 8.360 -0.061 0.026 0.487 5 Q N 0.190 119.972 119.800 -0.032 0.000 2.187 5 Q HA -0.158 4.177 4.340 -0.009 0.000 0.199 5 Q C 1.973 177.964 176.000 -0.015 0.000 0.957 5 Q CA 3.071 58.864 55.803 -0.016 0.000 0.857 5 Q CB 0.314 29.049 28.738 -0.007 0.000 0.929 5 Q HN -0.222 8.022 8.270 -0.044 0.000 0.453 6 c N -1.095 117.485 118.600 -0.034 0.000 2.495 6 c HA -0.000 4.569 4.570 -0.002 0.000 0.275 6 c C 1.120 175.199 174.090 -0.018 0.000 1.392 6 c CA 2.373 58.688 56.329 -0.023 0.000 1.766 6 c CB -1.719 40.760 42.510 -0.051 0.000 1.933 6 c HN 0.380 8.439 8.230 -0.058 0.136 0.519 7 C N -0.922 118.363 119.300 -0.024 0.000 2.519 7 C HA -0.117 4.334 4.460 -0.014 0.000 0.281 7 C C 1.855 176.839 174.990 -0.010 0.000 1.331 7 C CA 1.852 60.860 59.018 -0.017 0.000 1.725 7 C CB -0.945 26.782 27.740 -0.021 0.000 2.079 7 C HN -0.140 7.947 8.230 -0.032 0.124 0.496 8 T N 1.118 115.665 114.554 -0.011 0.000 3.055 8 T HA -0.073 4.274 4.350 -0.006 0.000 0.265 8 T C -0.248 174.451 174.700 -0.002 0.000 1.111 8 T CA 2.742 64.838 62.100 -0.006 0.000 1.118 8 T CB 0.296 69.160 68.868 -0.007 0.000 0.909 8 T HN 0.017 8.134 8.240 -0.015 0.114 0.501 9 S N -0.394 115.306 115.700 -0.001 0.000 2.704 9 S HA 0.225 4.697 4.470 0.004 0.000 0.296 9 S C -1.501 173.104 174.600 0.008 0.000 1.138 9 S CA -0.969 57.233 58.200 0.005 0.000 0.875 9 S CB 3.008 66.213 63.200 0.007 0.000 1.151 9 S HN -0.712 7.554 8.310 -0.004 0.041 0.500 10 I N 0.931 121.508 120.570 0.013 0.000 2.566 10 I HA 0.042 4.221 4.170 0.016 0.000 0.303 10 I C 0.009 176.144 176.117 0.029 0.000 0.983 10 I CA -0.439 60.872 61.300 0.018 0.000 1.235 10 I CB 0.882 38.892 38.000 0.017 0.000 1.386 10 I HN 0.109 8.326 8.210 0.012 0.000 0.494 11 c N 2.705 121.328 118.600 0.039 0.000 2.797 11 c HA 0.453 5.170 4.570 0.062 -0.110 0.306 11 c C -0.831 173.301 174.090 0.071 0.000 1.207 11 c CA -2.085 54.282 56.329 0.062 0.000 1.507 11 c CB 2.492 45.051 42.510 0.081 0.000 2.028 11 c HN 0.100 8.350 8.230 0.034 0.000 0.475 12 S N 1.817 117.571 115.700 0.090 0.000 2.651 12 S HA 0.314 4.828 4.470 0.073 0.000 0.291 12 S C 1.111 175.785 174.600 0.122 0.000 1.141 12 S CA -1.175 57.083 58.200 0.097 0.000 1.027 12 S CB 1.570 64.834 63.200 0.107 0.000 1.043 12 S HN -0.044 8.529 8.310 0.096 -0.206 0.530 13 L N 3.549 124.826 121.223 0.089 0.000 2.113 13 L HA -0.363 4.015 4.340 0.063 0.000 0.221 13 L C 1.003 177.927 176.870 0.090 0.000 1.084 13 L CA 3.063 57.941 54.840 0.065 0.000 0.787 13 L CB -0.603 41.465 42.059 0.015 0.000 0.893 13 L HN 0.573 8.845 8.230 0.070 0.000 0.440 14 Y N -1.537 118.773 120.300 0.016 0.000 2.014 14 Y HA -0.543 4.001 4.550 -0.011 0.000 0.272 14 Y C 2.434 178.331 175.900 -0.004 0.000 1.164 14 Y CA 3.369 61.468 58.100 -0.000 0.000 1.114 14 Y CB -0.642 37.817 38.460 -0.001 0.000 0.961 14 Y HN -0.070 8.318 8.280 0.207 0.016 0.489 15 Q N -2.277 117.691 119.800 0.279 0.000 2.112 15 Q HA -0.387 4.031 4.340 0.131 0.000 0.206 15 Q C 2.954 179.092 176.000 0.230 0.000 0.987 15 Q CA 3.231 59.162 55.803 0.212 0.000 0.858 15 Q CB -0.372 28.512 28.738 0.243 0.000 0.905 15 Q HN -0.405 8.025 8.270 0.267 0.000 0.420 16 L N 0.349 121.711 121.223 0.232 0.000 1.971 16 L HA -0.473 4.104 4.340 0.395 0.000 0.215 16 L C 1.989 178.941 176.870 0.136 0.000 1.072 16 L CA 3.967 58.952 54.840 0.241 0.000 0.758 16 L CB -0.141 41.998 42.059 0.133 0.000 0.889 16 L HN -0.511 7.766 8.230 0.193 0.069 0.433 17 E N -2.138 118.087 120.200 0.041 0.000 2.333 17 E HA -0.403 3.938 4.350 -0.016 0.000 0.200 17 E C 2.049 178.599 176.600 -0.084 0.000 1.010 17 E CA 2.763 59.145 56.400 -0.031 0.000 0.841 17 E CB -0.276 29.363 29.700 -0.102 0.000 0.757 17 E HN 0.475 8.750 8.360 0.045 0.112 0.508 18 N N -2.762 115.823 118.700 -0.191 0.000 2.370 18 N HA -0.014 4.568 4.740 -0.263 0.000 0.198 18 N C -0.405 174.646 175.510 -0.765 0.000 1.156 18 N CA 0.495 53.269 53.050 -0.461 0.000 0.839 18 N CB 0.353 38.484 38.487 -0.593 0.000 0.989 18 N HN -0.338 7.764 8.380 -0.125 0.204 0.468 19 Y N -4.156 116.161 120.300 0.028 0.000 2.614 19 Y HA 0.153 4.715 4.550 0.018 0.000 0.296 19 Y C -1.249 174.658 175.900 0.012 0.000 0.942 19 Y CA -0.323 57.788 58.100 0.019 0.000 1.111 19 Y CB -0.672 37.799 38.460 0.019 0.000 1.182 19 Y HN 0.248 8.305 8.280 -0.053 0.191 0.624 20 C N -0.241 119.107 119.300 0.080 0.000 3.292 20 C HA 0.260 4.760 4.460 0.067 0.000 0.338 20 C C -2.105 172.897 174.990 0.020 0.000 1.323 20 C CA -1.156 57.896 59.018 0.056 0.000 1.232 20 C CB 1.306 29.077 27.740 0.052 0.000 1.517 20 C HN -0.017 8.223 8.230 0.016 0.000 0.470 21 N N 0.000 118.710 118.700 0.017 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.053 53.050 0.005 0.000 0.885 21 N CB 0.000 38.492 38.487 0.008 0.000 1.341 21 N HN 0.000 8.394 8.380 0.023 0.000 0.667