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 1t1p_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 3.909 3.960 -0.086 0.000 0.244 1 G C 0.000 174.811 174.900 -0.149 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 2 I N -0.231 120.203 120.570 -0.226 0.000 3.941 2 I HA 0.218 4.194 4.170 -0.323 0.000 0.321 2 I C 0.298 176.274 176.117 -0.235 0.000 1.284 2 I CA 0.251 61.333 61.300 -0.363 0.000 1.226 2 I CB 0.884 38.413 38.000 -0.786 0.000 1.045 2 I HN 0.014 8.101 8.210 -0.206 0.000 0.420 3 V N 4.194 124.017 119.914 -0.152 0.000 2.221 3 V HA -0.486 3.582 4.120 -0.086 0.000 0.244 3 V C 1.384 177.437 176.094 -0.068 0.000 1.043 3 V CA 3.841 66.086 62.300 -0.091 0.000 0.996 3 V CB -0.813 30.971 31.823 -0.064 0.000 0.636 3 V HN -0.090 7.971 8.190 -0.143 0.044 0.454 4 E N -1.057 119.110 120.200 -0.055 0.000 2.147 4 E HA -0.445 3.945 4.350 -0.027 -0.057 0.199 4 E C 2.071 178.650 176.600 -0.035 0.000 1.005 4 E CA 3.349 59.727 56.400 -0.037 0.000 0.810 4 E CB -0.477 29.204 29.700 -0.031 0.000 0.736 4 E HN 0.197 8.523 8.360 -0.057 0.000 0.460 5 Q N -1.721 118.045 119.800 -0.057 0.000 2.152 5 Q HA -0.267 4.061 4.340 -0.020 0.000 0.206 5 Q C 1.378 177.371 176.000 -0.012 0.000 0.985 5 Q CA 2.898 58.676 55.803 -0.041 0.000 0.863 5 Q CB -0.250 28.434 28.738 -0.089 0.000 0.904 5 Q HN 0.245 8.389 8.270 -0.080 0.078 0.422 6 c N -4.305 114.282 118.600 -0.022 0.000 2.700 6 c HA 0.059 4.651 4.570 0.036 0.000 0.297 6 c C 1.210 175.305 174.090 0.007 0.000 1.293 6 c CA 1.684 58.021 56.329 0.014 0.000 1.756 6 c CB 0.194 42.719 42.510 0.025 0.000 2.210 6 c HN 0.215 8.283 8.230 -0.054 0.130 0.553 7 C N 1.656 120.952 119.300 -0.007 0.000 4.166 7 C HA 0.011 4.472 4.460 0.002 0.000 0.291 7 C C 0.602 175.591 174.990 -0.001 0.000 1.326 7 C CA 3.559 62.575 59.018 -0.004 0.000 1.755 7 C CB -1.335 26.398 27.740 -0.011 0.000 2.155 7 C HN 0.771 8.787 8.230 -0.021 0.201 0.516 8 T N 2.209 116.760 114.554 -0.006 0.000 2.565 8 T HA -0.275 4.074 4.350 -0.002 0.000 0.265 8 T C 0.119 174.820 174.700 0.002 0.000 1.082 8 T CA 2.819 64.918 62.100 -0.003 0.000 1.173 8 T CB 0.157 69.021 68.868 -0.006 0.000 0.864 8 T HN -0.091 8.143 8.240 -0.011 0.000 0.425 9 S N -0.317 115.385 115.700 0.003 0.000 2.669 9 S HA -0.015 4.461 4.470 0.011 0.000 0.270 9 S C -1.337 173.273 174.600 0.017 0.000 1.225 9 S CA -0.018 58.189 58.200 0.011 0.000 0.991 9 S CB 0.957 64.165 63.200 0.013 0.000 0.987 9 S HN -0.490 7.820 8.310 -0.001 0.000 0.552 10 I N -0.731 119.854 120.570 0.024 0.000 2.648 10 I HA 0.197 4.625 4.170 0.029 -0.241 0.304 10 I C 0.028 176.173 176.117 0.047 0.000 1.009 10 I CA -1.572 59.746 61.300 0.031 0.000 1.114 10 I CB 2.410 40.426 38.000 0.026 0.000 1.293 10 I HN 0.039 8.263 8.210 0.024 0.000 0.449 11 c N 4.301 122.937 118.600 0.060 0.000 3.044 11 c HA 0.505 5.122 4.570 0.080 0.000 0.315 11 c C -1.030 173.108 174.090 0.079 0.000 1.320 11 c CA -2.188 54.192 56.329 0.085 0.000 1.582 11 c CB 2.058 44.648 42.510 0.133 0.000 2.039 11 c HN 0.209 8.472 8.230 0.054 0.000 0.466 12 S N 0.043 115.796 115.700 0.088 0.000 2.738 12 S HA 0.160 4.668 4.470 0.065 0.000 0.284 12 S C 0.883 175.536 174.600 0.089 0.000 1.146 12 S CA -0.931 57.317 58.200 0.081 0.000 0.997 12 S CB 1.050 64.302 63.200 0.086 0.000 1.081 12 S HN 0.003 8.372 8.310 0.099 0.000 0.553 13 L N 0.396 121.670 121.223 0.084 0.000 2.275 13 L HA -0.158 4.215 4.340 0.056 0.000 0.215 13 L C 1.665 178.579 176.870 0.075 0.000 1.119 13 L CA 2.551 57.434 54.840 0.071 0.000 0.790 13 L CB -0.774 41.323 42.059 0.064 0.000 0.919 13 L HN 0.504 8.781 8.230 0.078 0.000 0.443 14 Y N -1.372 118.909 120.300 -0.031 0.000 2.293 14 Y HA -0.403 4.111 4.550 -0.059 0.000 0.291 14 Y C 1.611 177.439 175.900 -0.119 0.000 1.137 14 Y CA 2.984 61.047 58.100 -0.061 0.000 1.202 14 Y CB -0.277 38.154 38.460 -0.048 0.000 0.990 14 Y HN 0.163 8.543 8.280 0.215 0.029 0.537 15 Q N -1.334 118.427 119.800 -0.065 0.000 2.062 15 Q HA -0.238 4.106 4.340 -0.443 -0.270 0.196 15 Q C 2.240 177.981 176.000 -0.432 0.000 0.967 15 Q CA 2.247 57.888 55.803 -0.270 0.000 0.832 15 Q CB 0.253 29.005 28.738 0.022 0.000 0.899 15 Q HN -0.669 7.517 8.270 0.070 0.126 0.442 16 L N -2.328 118.861 121.223 -0.056 0.000 2.349 16 L HA -0.228 4.344 4.340 0.387 0.000 0.220 16 L C 1.858 178.669 176.870 -0.098 0.000 1.130 16 L CA 2.679 57.566 54.840 0.078 0.000 0.791 16 L CB -1.030 41.086 42.059 0.094 0.000 0.918 16 L HN -0.524 7.718 8.230 0.020 0.000 0.444 17 E N -1.943 118.114 120.200 -0.239 0.000 2.072 17 E HA -0.189 4.068 4.350 -0.154 0.000 0.190 17 E C 1.917 178.308 176.600 -0.348 0.000 0.982 17 E CA 3.104 59.345 56.400 -0.264 0.000 0.803 17 E CB -0.096 29.394 29.700 -0.350 0.000 0.755 17 E HN -0.293 7.805 8.360 -0.262 0.104 0.453 18 N N 0.076 118.433 118.700 -0.573 0.000 2.453 18 N HA -0.217 4.291 4.740 -0.386 0.000 0.183 18 N C 1.177 176.428 175.510 -0.432 0.000 1.041 18 N CA 2.283 54.992 53.050 -0.568 0.000 0.900 18 N CB 0.021 38.059 38.487 -0.749 0.000 0.961 18 N HN -0.261 7.612 8.380 -0.679 0.100 0.443 19 Y N -4.388 115.866 120.300 -0.076 0.000 2.524 19 Y HA 0.138 4.662 4.550 -0.042 0.000 0.266 19 Y C -0.072 175.803 175.900 -0.043 0.000 1.180 19 Y CA -1.081 56.990 58.100 -0.048 0.000 1.244 19 Y CB -1.263 37.176 38.460 -0.036 0.000 1.125 19 Y HN -0.560 7.226 8.280 -0.536 0.172 0.524 20 C N -0.207 119.107 119.300 0.024 0.000 2.672 20 C HA 0.030 4.510 4.460 0.034 0.000 0.317 20 C C 0.804 175.801 174.990 0.010 0.000 2.142 20 C CA 0.168 59.192 59.018 0.011 0.000 1.910 20 C CB 0.941 28.662 27.740 -0.032 0.000 1.919 20 C HN -0.149 7.842 8.230 -0.068 0.199 0.515 21 N N 0.000 118.700 118.700 -0.000 0.000 1.763 21 N HA 0.000 4.745 4.740 0.008 0.000 0.220 21 N CA 0.000 53.050 53.050 0.000 0.000 0.885 21 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 21 N HN 0.000 8.377 8.380 -0.005 0.000 0.667