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 1evr_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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 I N 0.279 120.767 120.570 -0.136 0.000 2.335 2 I HA -0.156 4.013 4.170 -0.001 0.000 0.251 2 I C 2.407 178.405 176.117 -0.198 0.000 1.129 2 I CA 1.590 62.666 61.300 -0.374 0.000 1.402 2 I CB -0.050 37.450 38.000 -0.834 0.000 1.069 2 I HN 0.228 nan 8.210 nan 0.000 0.424 3 V N 0.783 120.619 119.914 -0.131 0.000 2.358 3 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 3 V C 2.465 178.529 176.094 -0.050 0.000 1.047 3 V CA 1.787 64.036 62.300 -0.084 0.000 1.035 3 V CB -0.712 31.073 31.823 -0.064 0.000 0.658 3 V HN 0.417 nan 8.190 nan 0.000 0.452 4 E N -0.151 120.030 120.200 -0.032 0.000 2.107 4 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 4 E C 2.270 178.868 176.600 -0.004 0.000 0.982 4 E CA 1.047 57.439 56.400 -0.012 0.000 0.809 4 E CB -0.071 29.628 29.700 -0.001 0.000 0.756 4 E HN 0.579 nan 8.360 nan 0.000 0.459 5 Q N -1.068 118.733 119.800 0.002 0.000 2.311 5 Q HA -0.008 4.331 4.340 -0.001 0.000 0.203 5 Q C 1.489 177.496 176.000 0.012 0.000 0.954 5 Q CA 0.800 56.617 55.803 0.024 0.000 0.885 5 Q CB 0.279 29.063 28.738 0.076 0.000 0.963 5 Q HN 0.201 nan 8.270 nan 0.000 0.471 6 c N -2.385 116.202 118.600 -0.021 0.000 3.491 6 c HA 0.294 4.863 4.570 -0.001 0.000 0.298 6 c C 1.320 175.394 174.090 -0.027 0.000 1.424 6 c CA -0.688 55.627 56.329 -0.025 0.000 1.772 6 c CB -0.260 42.218 42.510 -0.053 0.000 2.447 6 c HN 0.481 nan 8.230 nan 0.000 0.670 7 C N 0.653 119.936 119.300 -0.028 0.000 2.906 7 C HA 0.103 4.562 4.460 -0.001 0.000 0.274 7 C C 2.350 177.332 174.990 -0.012 0.000 1.257 7 C CA 0.573 59.578 59.018 -0.023 0.000 1.695 7 C CB -1.349 26.373 27.740 -0.029 0.000 1.958 7 C HN 0.678 nan 8.230 nan 0.000 0.619 8 T N 0.617 115.166 114.554 -0.007 0.000 3.004 8 T HA 0.055 4.404 4.350 -0.001 0.000 0.243 8 T C 0.873 175.574 174.700 0.002 0.000 1.020 8 T CA 1.048 63.147 62.100 -0.002 0.000 1.145 8 T CB 0.086 68.954 68.868 0.001 0.000 0.876 8 T HN 0.591 nan 8.240 nan 0.000 0.449 9 S N 0.185 115.888 115.700 0.005 0.000 2.599 9 S HA 0.676 5.145 4.470 -0.001 0.000 0.287 9 S C -0.590 174.016 174.600 0.010 0.000 1.105 9 S CA -1.032 57.174 58.200 0.009 0.000 0.899 9 S CB 1.224 64.432 63.200 0.014 0.000 1.100 9 S HN 0.267 nan 8.310 nan 0.000 0.482 10 I N 1.208 121.785 120.570 0.013 0.000 2.618 10 I HA 0.128 4.297 4.170 -0.001 0.000 0.284 10 I C -0.043 176.088 176.117 0.024 0.000 1.146 10 I CA -0.303 61.006 61.300 0.015 0.000 1.425 10 I CB 0.087 38.096 38.000 0.016 0.000 1.383 10 I HN 0.585 nan 8.210 nan 0.000 0.562 11 c N 5.400 124.016 118.600 0.026 0.000 2.350 11 c HA 0.370 4.939 4.570 -0.001 0.000 0.348 11 c C 0.918 175.037 174.090 0.049 0.000 1.260 11 c CA -0.625 55.729 56.329 0.042 0.000 1.966 11 c CB 0.717 43.255 42.510 0.045 0.000 2.380 11 c HN 0.908 nan 8.230 nan 0.000 0.535 12 S N 3.132 118.873 115.700 0.068 0.000 2.617 12 S HA 0.303 4.772 4.470 -0.001 0.000 0.259 12 S C 0.977 175.630 174.600 0.088 0.000 1.301 12 S CA -0.500 57.749 58.200 0.082 0.000 0.984 12 S CB 0.304 63.574 63.200 0.115 0.000 0.954 12 S HN 0.640 nan 8.310 nan 0.000 0.572 13 L N -0.197 121.083 121.223 0.095 0.000 2.141 13 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 13 L C 2.419 179.363 176.870 0.122 0.000 1.094 13 L CA 1.460 56.354 54.840 0.091 0.000 0.763 13 L CB -0.702 41.405 42.059 0.080 0.000 0.908 13 L HN 0.833 nan 8.230 nan 0.000 0.437 14 Y N 1.172 121.488 120.300 0.026 0.000 2.200 14 Y HA -0.248 4.301 4.550 -0.002 0.000 0.290 14 Y C 2.600 178.515 175.900 0.026 0.000 1.137 14 Y CA 1.512 59.624 58.100 0.020 0.000 1.163 14 Y CB -0.259 38.208 38.460 0.012 0.000 0.988 14 Y HN 0.179 nan 8.280 nan 0.000 0.518 15 Q N -0.191 119.563 119.800 -0.077 0.000 2.119 15 Q HA -0.127 4.212 4.340 -0.001 0.000 0.201 15 Q C 2.299 178.279 176.000 -0.033 0.000 0.972 15 Q CA 1.707 57.426 55.803 -0.139 0.000 0.847 15 Q CB -0.187 28.558 28.738 0.011 0.000 0.903 15 Q HN 0.489 nan 8.270 nan 0.000 0.433 16 L N 0.857 122.113 121.223 0.055 0.000 2.131 16 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 16 L C 2.507 179.448 176.870 0.120 0.000 1.092 16 L CA 0.805 55.736 54.840 0.153 0.000 0.759 16 L CB -0.433 41.679 42.059 0.088 0.000 0.903 16 L HN 0.310 nan 8.230 nan 0.000 0.435 17 E N 0.946 121.142 120.200 -0.007 0.000 2.267 17 E HA -0.284 4.065 4.350 -0.001 0.000 0.197 17 E C 1.665 178.194 176.600 -0.119 0.000 0.998 17 E CA 1.201 57.577 56.400 -0.041 0.000 0.830 17 E CB -0.098 29.575 29.700 -0.044 0.000 0.751 17 E HN 0.454 nan 8.360 nan 0.000 0.491 18 N N -0.466 118.089 118.700 -0.241 0.000 2.272 18 N HA -0.193 4.546 4.740 -0.001 0.000 0.185 18 N C 0.821 176.046 175.510 -0.475 0.000 1.014 18 N CA 1.143 53.944 53.050 -0.414 0.000 0.870 18 N CB -0.223 37.906 38.487 -0.596 0.000 0.975 18 N HN 0.205 nan 8.380 nan 0.000 0.433 19 Y N -0.826 119.433 120.300 -0.068 0.000 2.468 19 Y HA 0.328 4.879 4.550 0.000 0.000 0.268 19 Y C 0.648 176.529 175.900 -0.032 0.000 1.177 19 Y CA -0.762 57.312 58.100 -0.044 0.000 1.265 19 Y CB -0.295 38.143 38.460 -0.037 0.000 1.103 19 Y HN 0.016 nan 8.280 nan 0.000 0.522 20 C N 1.311 120.641 119.300 0.051 0.000 2.595 20 C HA 0.165 4.624 4.460 -0.001 0.000 0.384 20 C C 0.985 175.983 174.990 0.014 0.000 1.289 20 C CA -1.005 58.034 59.018 0.036 0.000 2.372 20 C CB 0.051 27.802 27.740 0.019 0.000 2.593 20 C HN 0.396 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.710 118.700 0.016 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.055 53.050 0.008 0.000 0.885 21 N CB 0.000 38.494 38.487 0.011 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667