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 1ev3_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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.937 174.900 0.062 0.000 0.946 1 G CA 0.000 45.172 45.100 0.120 0.000 0.502 2 I N 0.036 120.518 120.570 -0.147 0.000 2.286 2 I HA -0.115 4.050 4.170 -0.008 0.000 0.248 2 I C 2.415 178.382 176.117 -0.251 0.000 1.115 2 I CA 1.461 62.436 61.300 -0.541 0.000 1.392 2 I CB -0.026 37.362 38.000 -1.019 0.000 1.065 2 I HN 0.249 nan 8.210 nan 0.000 0.418 3 V N 1.070 120.894 119.914 -0.149 0.000 2.358 3 V HA -0.241 3.874 4.120 -0.008 0.000 0.246 3 V C 2.350 178.413 176.094 -0.051 0.000 1.047 3 V CA 1.954 64.200 62.300 -0.091 0.000 1.035 3 V CB -0.759 31.027 31.823 -0.062 0.000 0.658 3 V HN 0.419 nan 8.190 nan 0.000 0.452 4 E N 0.187 120.370 120.200 -0.029 0.000 2.077 4 E HA -0.256 4.089 4.350 -0.008 0.000 0.193 4 E C 2.172 178.775 176.600 0.006 0.000 0.989 4 E CA 1.555 57.953 56.400 -0.004 0.000 0.800 4 E CB -0.328 29.380 29.700 0.013 0.000 0.746 4 E HN 0.697 nan 8.360 nan 0.000 0.452 5 Q N -0.656 119.153 119.800 0.015 0.000 2.163 5 Q HA -0.037 4.298 4.340 -0.008 0.000 0.198 5 Q C 1.128 177.139 176.000 0.019 0.000 0.954 5 Q CA 1.302 57.129 55.803 0.039 0.000 0.851 5 Q CB 0.123 28.925 28.738 0.107 0.000 0.928 5 Q HN 0.356 nan 8.270 nan 0.000 0.459 6 c N -0.645 117.942 118.600 -0.021 0.000 2.906 6 c HA 0.281 4.846 4.570 -0.008 0.000 0.274 6 c C 1.937 176.009 174.090 -0.029 0.000 1.257 6 c CA -0.601 55.713 56.329 -0.026 0.000 1.695 6 c CB -0.538 41.936 42.510 -0.060 0.000 1.958 6 c HN 0.618 nan 8.230 nan 0.000 0.619 7 C N 0.308 119.589 119.300 -0.031 0.000 2.865 7 C HA 0.049 4.504 4.460 -0.008 0.000 0.280 7 C C 2.525 177.507 174.990 -0.013 0.000 1.255 7 C CA 0.691 59.693 59.018 -0.026 0.000 1.705 7 C CB -1.173 26.548 27.740 -0.032 0.000 2.080 7 C HN 0.667 nan 8.230 nan 0.000 0.591 8 T N 0.488 115.038 114.554 -0.007 0.000 3.009 8 T HA 0.044 4.389 4.350 -0.008 0.000 0.258 8 T C 0.796 175.498 174.700 0.003 0.000 1.063 8 T CA 1.149 63.248 62.100 -0.001 0.000 1.139 8 T CB 0.019 68.889 68.868 0.003 0.000 0.890 8 T HN 0.626 nan 8.240 nan 0.000 0.471 9 S N -0.003 115.701 115.700 0.006 0.000 2.607 9 S HA 0.659 5.124 4.470 -0.008 0.000 0.273 9 S C -1.027 173.580 174.600 0.012 0.000 1.148 9 S CA -1.096 57.110 58.200 0.010 0.000 0.833 9 S CB 1.487 64.697 63.200 0.016 0.000 1.130 9 S HN 0.054 nan 8.310 nan 0.000 0.470 10 I N 1.204 121.782 120.570 0.015 0.000 2.634 10 I HA 0.431 4.596 4.170 -0.008 0.000 0.284 10 I C -0.491 175.644 176.117 0.029 0.000 1.124 10 I CA -0.307 61.003 61.300 0.017 0.000 1.417 10 I CB 0.119 38.129 38.000 0.017 0.000 1.396 10 I HN 0.889 nan 8.210 nan 0.000 0.571 11 c N 6.427 125.045 118.600 0.030 0.000 2.382 11 c HA 0.641 5.206 4.570 -0.008 0.000 0.327 11 c C 0.480 174.602 174.090 0.052 0.000 1.250 11 c CA -0.618 55.742 56.329 0.052 0.000 1.707 11 c CB 0.600 43.145 42.510 0.059 0.000 2.272 11 c HN 0.918 nan 8.230 nan 0.000 0.506 12 S N 2.754 118.502 115.700 0.079 0.000 2.634 12 S HA 0.350 4.815 4.470 -0.008 0.000 0.261 12 S C 0.937 175.562 174.600 0.041 0.000 1.271 12 S CA -0.534 57.718 58.200 0.087 0.000 0.985 12 S CB 0.314 63.623 63.200 0.183 0.000 0.968 12 S HN 0.651 nan 8.310 nan 0.000 0.568 13 L N -0.415 120.778 121.223 -0.050 0.000 2.275 13 L HA -0.059 4.276 4.340 -0.008 0.000 0.215 13 L C 2.022 178.764 176.870 -0.213 0.000 1.119 13 L CA 1.136 55.879 54.840 -0.161 0.000 0.790 13 L CB -0.652 41.247 42.059 -0.266 0.000 0.919 13 L HN 0.715 nan 8.230 nan 0.000 0.443 14 Y N 0.091 120.408 120.300 0.029 0.000 2.314 14 Y HA -0.198 4.349 4.550 -0.004 0.000 0.293 14 Y C 2.715 178.634 175.900 0.033 0.000 1.129 14 Y CA 1.004 59.118 58.100 0.024 0.000 1.201 14 Y CB -0.321 38.148 38.460 0.015 0.000 0.999 14 Y HN 0.195 nan 8.280 nan 0.000 0.541 15 Q N -0.321 119.584 119.800 0.175 0.000 2.172 15 Q HA -0.083 4.252 4.340 -0.008 0.000 0.200 15 Q C 2.134 178.241 176.000 0.178 0.000 0.964 15 Q CA 0.986 56.877 55.803 0.146 0.000 0.855 15 Q CB -0.121 28.701 28.738 0.139 0.000 0.918 15 Q HN 0.494 nan 8.270 nan 0.000 0.444 16 L N 0.505 121.822 121.223 0.156 0.000 2.093 16 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 16 L C 2.333 179.321 176.870 0.196 0.000 1.085 16 L CA 1.006 55.972 54.840 0.211 0.000 0.755 16 L CB -0.355 41.752 42.059 0.079 0.000 0.904 16 L HN 0.311 nan 8.230 nan 0.000 0.435 17 E N 0.549 120.797 120.200 0.081 0.000 2.267 17 E HA -0.240 4.105 4.350 -0.008 0.000 0.197 17 E C 1.665 178.277 176.600 0.020 0.000 0.998 17 E CA 0.912 57.337 56.400 0.041 0.000 0.830 17 E CB 0.126 29.834 29.700 0.014 0.000 0.751 17 E HN 0.449 nan 8.360 nan 0.000 0.491 18 N N -0.281 118.402 118.700 -0.028 0.000 2.364 18 N HA -0.153 4.582 4.740 -0.008 0.000 0.183 18 N C 0.507 175.819 175.510 -0.330 0.000 1.022 18 N CA 0.916 53.840 53.050 -0.210 0.000 0.883 18 N CB -0.115 38.154 38.487 -0.362 0.000 0.965 18 N HN 0.379 nan 8.380 nan 0.000 0.438 19 Y N -0.171 120.132 120.300 0.005 0.000 2.461 19 Y HA 0.192 4.739 4.550 -0.005 0.000 0.277 19 Y C 1.096 176.995 175.900 -0.001 0.000 1.182 19 Y CA -0.632 57.468 58.100 0.002 0.000 1.276 19 Y CB -0.076 38.383 38.460 -0.000 0.000 1.087 19 Y HN -0.083 nan 8.280 nan 0.000 0.519 20 C N 0.618 119.966 119.300 0.080 0.000 2.480 20 C HA 0.131 4.586 4.460 -0.008 0.000 0.358 20 C C 1.079 176.085 174.990 0.027 0.000 1.309 20 C CA -0.842 58.207 59.018 0.051 0.000 2.465 20 C CB -0.004 27.753 27.740 0.029 0.000 2.379 20 C HN 0.477 nan 8.230 nan 0.000 0.642 21 N N 0.000 118.713 118.700 0.022 0.000 1.763 21 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 21 N CA 0.000 53.058 53.050 0.013 0.000 0.885 21 N CB 0.000 38.495 38.487 0.013 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667