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 3ins_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 3.982 3.960 0.037 0.000 0.244 1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 I N 0.570 121.103 120.570 -0.063 0.000 2.286 2 I HA -0.146 3.986 4.170 -0.064 0.000 0.248 2 I C 1.314 177.332 176.117 -0.165 0.000 1.115 2 I CA 0.722 61.930 61.300 -0.153 0.000 1.392 2 I CB 0.226 37.972 38.000 -0.424 0.000 1.065 2 I HN -0.036 nan 8.210 nan 0.000 0.418 3 V N 2.030 121.837 119.914 -0.178 0.000 2.255 3 V HA -0.389 3.646 4.120 -0.141 0.000 0.247 3 V C 1.950 177.999 176.094 -0.074 0.000 1.051 3 V CA 1.430 63.654 62.300 -0.127 0.000 1.018 3 V CB -0.733 31.026 31.823 -0.107 0.000 0.641 3 V HN 0.178 nan 8.190 nan 0.000 0.445 4 E N 0.167 120.334 120.200 -0.055 0.000 2.047 4 E HA -0.189 4.142 4.350 -0.031 0.000 0.191 4 E C 2.184 178.768 176.600 -0.026 0.000 0.987 4 E CA 0.882 57.263 56.400 -0.032 0.000 0.799 4 E CB -0.355 29.333 29.700 -0.021 0.000 0.752 4 E HN 0.480 nan 8.360 nan 0.000 0.449 5 Q N -0.324 119.461 119.800 -0.025 0.000 2.045 5 Q HA -0.292 4.045 4.340 -0.006 0.000 0.206 5 Q C 1.834 177.825 176.000 -0.016 0.000 0.991 5 Q CA 1.110 56.905 55.803 -0.013 0.000 0.851 5 Q CB -0.173 28.564 28.738 -0.003 0.000 0.911 5 Q HN 0.494 nan 8.270 nan 0.000 0.418 6 c N 0.076 118.657 118.600 -0.030 0.000 2.413 6 c HA -0.210 4.350 4.570 -0.016 0.000 0.277 6 c C 2.743 176.820 174.090 -0.022 0.000 1.265 6 c CA -0.193 56.120 56.329 -0.027 0.000 1.752 6 c CB -1.694 40.788 42.510 -0.046 0.000 1.998 6 c HN 0.211 nan 8.230 nan 0.000 0.489 7 C N 1.288 120.573 119.300 -0.026 0.000 2.505 7 C HA -0.042 4.408 4.460 -0.018 0.000 0.279 7 C C 1.691 176.673 174.990 -0.013 0.000 1.316 7 C CA 0.619 59.625 59.018 -0.020 0.000 1.720 7 C CB -1.763 25.963 27.740 -0.023 0.000 2.050 7 C HN 0.399 nan 8.230 nan 0.000 0.493 8 T N -0.653 113.894 114.554 -0.012 0.000 2.896 8 T HA 0.020 4.366 4.350 -0.007 0.000 0.263 8 T C 1.440 176.137 174.700 -0.004 0.000 1.050 8 T CA 1.823 63.918 62.100 -0.007 0.000 1.140 8 T CB -0.276 68.589 68.868 -0.006 0.000 0.877 8 T HN 0.405 nan 8.240 nan 0.000 0.457 9 S N 0.643 116.341 115.700 -0.003 0.000 4.355 9 S HA 0.336 4.807 4.470 0.001 0.000 0.201 9 S C -0.210 174.391 174.600 0.001 0.000 1.044 9 S CA -0.800 57.401 58.200 0.001 0.000 1.777 9 S CB 0.535 63.736 63.200 0.003 0.000 0.797 9 S HN -0.309 nan 8.310 nan 0.000 0.774 10 I N -1.228 119.345 120.570 0.005 0.000 3.074 10 I HA 0.552 4.724 4.170 0.004 0.000 0.310 10 I C -1.091 175.035 176.117 0.014 0.000 1.153 10 I CA -0.798 60.507 61.300 0.009 0.000 0.993 10 I CB 0.825 38.833 38.000 0.013 0.000 1.237 10 I HN -0.039 nan 8.210 nan 0.000 0.443 11 c N 1.240 119.851 118.600 0.018 0.000 3.239 11 c HA 0.572 5.165 4.570 0.039 0.000 0.317 11 c C -0.577 173.538 174.090 0.042 0.000 1.310 11 c CA -0.492 55.854 56.329 0.030 0.000 1.371 11 c CB 0.110 42.630 42.510 0.016 0.000 1.714 11 c HN -0.041 nan 8.230 nan 0.000 0.473 12 S N 1.292 117.035 115.700 0.071 0.000 2.578 12 S HA 0.610 5.129 4.470 0.081 0.000 0.301 12 S C 0.705 175.348 174.600 0.071 0.000 1.091 12 S CA -0.884 57.375 58.200 0.098 0.000 1.032 12 S CB 1.075 64.382 63.200 0.178 0.000 1.064 12 S HN 0.900 nan 8.310 nan 0.000 0.508 13 L N 1.093 122.319 121.223 0.005 0.000 2.079 13 L HA -0.207 4.091 4.340 -0.070 0.000 0.210 13 L C 1.772 178.557 176.870 -0.141 0.000 1.081 13 L CA 1.080 55.850 54.840 -0.117 0.000 0.752 13 L CB -0.567 41.347 42.059 -0.241 0.000 0.896 13 L HN 0.345 nan 8.230 nan 0.000 0.433 14 Y N -0.063 120.255 120.300 0.031 0.000 2.274 14 Y HA -0.235 4.332 4.550 0.027 0.000 0.290 14 Y C 2.916 178.845 175.900 0.047 0.000 1.145 14 Y CA 0.668 58.787 58.100 0.032 0.000 1.203 14 Y CB -0.459 38.014 38.460 0.022 0.000 0.984 14 Y HN 0.160 nan 8.280 nan 0.000 0.533 15 Q N -0.266 119.652 119.800 0.195 0.000 2.119 15 Q HA -0.125 4.315 4.340 0.167 0.000 0.201 15 Q C 2.208 178.337 176.000 0.215 0.000 0.972 15 Q CA 1.153 57.061 55.803 0.175 0.000 0.847 15 Q CB -0.228 28.600 28.738 0.149 0.000 0.903 15 Q HN 0.502 nan 8.270 nan 0.000 0.433 16 L N 0.879 122.195 121.223 0.156 0.000 2.131 16 L HA -0.239 4.248 4.340 0.246 0.000 0.210 16 L C 1.919 178.915 176.870 0.210 0.000 1.092 16 L CA 0.896 55.844 54.840 0.179 0.000 0.759 16 L CB -0.393 41.699 42.059 0.055 0.000 0.903 16 L HN 0.162 nan 8.230 nan 0.000 0.435 17 E N -0.013 120.248 120.200 0.101 0.000 2.333 17 E HA -0.212 4.164 4.350 0.042 0.000 0.198 17 E C 2.023 178.639 176.600 0.026 0.000 1.007 17 E CA 0.199 56.631 56.400 0.053 0.000 0.845 17 E CB -0.023 29.694 29.700 0.028 0.000 0.766 17 E HN 0.616 nan 8.360 nan 0.000 0.507 18 N N -0.775 117.933 118.700 0.013 0.000 2.520 18 N HA -0.135 4.518 4.740 -0.146 0.000 0.185 18 N C 0.673 175.864 175.510 -0.531 0.000 1.068 18 N CA 0.628 53.543 53.050 -0.226 0.000 0.911 18 N CB 0.057 38.400 38.487 -0.241 0.000 0.961 18 N HN 0.071 nan 8.380 nan 0.000 0.446 19 Y N 0.917 121.219 120.300 0.004 0.000 2.482 19 Y HA 0.080 4.631 4.550 0.003 0.000 0.270 19 Y C 0.344 176.243 175.900 -0.002 0.000 1.152 19 Y CA -0.778 57.322 58.100 0.001 0.000 1.292 19 Y CB -0.133 38.326 38.460 -0.001 0.000 1.070 19 Y HN -0.509 nan 8.280 nan 0.000 0.528 20 C N 1.085 120.411 119.300 0.044 0.000 2.649 20 C HA 0.091 4.587 4.460 0.059 0.000 0.377 20 C C 0.657 175.648 174.990 0.001 0.000 1.321 20 C CA -2.009 57.027 59.018 0.031 0.000 2.368 20 C CB -0.340 27.410 27.740 0.017 0.000 2.597 20 C HN -0.235 nan 8.230 nan 0.000 0.678 21 N N 0.000 118.705 118.700 0.008 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667