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 1ev6_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 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 I N 0.264 120.714 120.570 -0.200 0.000 2.361 2 I HA -0.112 4.057 4.170 -0.001 0.000 0.251 2 I C 2.357 178.311 176.117 -0.272 0.000 1.133 2 I CA 1.398 62.366 61.300 -0.553 0.000 1.413 2 I CB -0.068 37.337 38.000 -0.991 0.000 1.073 2 I HN 0.233 nan 8.210 nan 0.000 0.424 3 V N 1.060 120.876 119.914 -0.163 0.000 2.270 3 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 3 V C 2.380 178.436 176.094 -0.064 0.000 1.043 3 V CA 2.009 64.248 62.300 -0.102 0.000 1.014 3 V CB -0.763 31.017 31.823 -0.071 0.000 0.645 3 V HN 0.387 nan 8.190 nan 0.000 0.447 4 E N 0.098 120.273 120.200 -0.042 0.000 2.058 4 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 4 E C 2.210 178.805 176.600 -0.009 0.000 0.997 4 E CA 1.459 57.849 56.400 -0.017 0.000 0.801 4 E CB -0.382 29.317 29.700 -0.002 0.000 0.746 4 E HN 0.553 nan 8.360 nan 0.000 0.450 5 Q N -1.312 118.486 119.800 -0.002 0.000 2.245 5 Q HA 0.045 4.384 4.340 -0.001 0.000 0.201 5 Q C 1.308 177.312 176.000 0.006 0.000 0.955 5 Q CA 0.959 56.776 55.803 0.023 0.000 0.870 5 Q CB 0.224 29.017 28.738 0.091 0.000 0.945 5 Q HN 0.298 nan 8.270 nan 0.000 0.461 6 c N -1.826 116.752 118.600 -0.037 0.000 3.183 6 c HA 0.282 4.851 4.570 -0.001 0.000 0.285 6 c C 1.403 175.472 174.090 -0.036 0.000 1.313 6 c CA -0.658 55.649 56.329 -0.036 0.000 1.711 6 c CB -0.491 41.977 42.510 -0.071 0.000 2.135 6 c HN 0.503 nan 8.230 nan 0.000 0.651 7 C N 0.334 119.613 119.300 -0.035 0.000 2.926 7 C HA 0.090 4.550 4.460 -0.001 0.000 0.272 7 C C 2.375 177.356 174.990 -0.016 0.000 1.249 7 C CA 0.541 59.542 59.018 -0.028 0.000 1.691 7 C CB -1.232 26.487 27.740 -0.034 0.000 1.983 7 C HN 0.678 nan 8.230 nan 0.000 0.615 8 T N 0.456 115.004 114.554 -0.011 0.000 3.004 8 T HA 0.048 4.397 4.350 -0.001 0.000 0.243 8 T C 0.854 175.554 174.700 -0.001 0.000 1.020 8 T CA 0.998 63.094 62.100 -0.005 0.000 1.145 8 T CB 0.048 68.915 68.868 -0.002 0.000 0.876 8 T HN 0.568 nan 8.240 nan 0.000 0.449 9 S N 0.663 116.364 115.700 0.002 0.000 2.536 9 S HA 0.658 5.127 4.470 -0.001 0.000 0.298 9 S C -0.658 173.947 174.600 0.007 0.000 1.083 9 S CA -0.994 57.210 58.200 0.006 0.000 0.995 9 S CB 1.499 64.706 63.200 0.011 0.000 1.058 9 S HN 0.174 nan 8.310 nan 0.000 0.488 10 I N 1.958 122.534 120.570 0.010 0.000 2.683 10 I HA 0.226 4.395 4.170 -0.001 0.000 0.286 10 I C -0.301 175.829 176.117 0.022 0.000 1.175 10 I CA -0.000 61.307 61.300 0.012 0.000 1.429 10 I CB -0.275 37.733 38.000 0.014 0.000 1.371 10 I HN 0.863 nan 8.210 nan 0.000 0.569 11 c N 6.771 125.385 118.600 0.023 0.000 2.341 11 c HA 0.602 5.171 4.570 -0.001 0.000 0.338 11 c C 0.628 174.746 174.090 0.045 0.000 1.257 11 c CA -0.528 55.824 56.329 0.038 0.000 1.883 11 c CB 0.426 42.962 42.510 0.043 0.000 2.334 11 c HN 0.920 nan 8.230 nan 0.000 0.524 12 S N 2.994 118.731 115.700 0.063 0.000 2.634 12 S HA 0.345 4.814 4.470 -0.001 0.000 0.261 12 S C 1.026 175.678 174.600 0.086 0.000 1.271 12 S CA -0.534 57.714 58.200 0.080 0.000 0.985 12 S CB 0.295 63.566 63.200 0.118 0.000 0.968 12 S HN 0.628 nan 8.310 nan 0.000 0.568 13 L N -0.260 121.021 121.223 0.096 0.000 2.083 13 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 13 L C 2.515 179.463 176.870 0.130 0.000 1.083 13 L CA 1.756 56.653 54.840 0.095 0.000 0.752 13 L CB -0.824 41.287 42.059 0.086 0.000 0.899 13 L HN 0.835 nan 8.230 nan 0.000 0.433 14 Y N 1.298 121.614 120.300 0.027 0.000 2.181 14 Y HA -0.276 4.273 4.550 -0.002 0.000 0.288 14 Y C 2.612 178.528 175.900 0.028 0.000 1.146 14 Y CA 1.585 59.697 58.100 0.021 0.000 1.164 14 Y CB -0.417 38.050 38.460 0.012 0.000 0.982 14 Y HN 0.196 nan 8.280 nan 0.000 0.515 15 Q N -0.164 119.554 119.800 -0.136 0.000 2.119 15 Q HA -0.134 4.206 4.340 -0.001 0.000 0.201 15 Q C 2.314 178.298 176.000 -0.027 0.000 0.972 15 Q CA 1.722 57.413 55.803 -0.187 0.000 0.847 15 Q CB -0.203 28.514 28.738 -0.035 0.000 0.903 15 Q HN 0.500 nan 8.270 nan 0.000 0.433 16 L N 0.561 121.823 121.223 0.065 0.000 2.093 16 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 16 L C 2.382 179.340 176.870 0.148 0.000 1.085 16 L CA 1.069 56.012 54.840 0.172 0.000 0.755 16 L CB -0.336 41.779 42.059 0.092 0.000 0.904 16 L HN 0.297 nan 8.230 nan 0.000 0.435 17 E N 0.622 120.839 120.200 0.028 0.000 2.267 17 E HA -0.294 4.055 4.350 -0.001 0.000 0.197 17 E C 1.802 178.357 176.600 -0.076 0.000 0.998 17 E CA 1.168 57.568 56.400 0.001 0.000 0.830 17 E CB -0.008 29.701 29.700 0.015 0.000 0.751 17 E HN 0.395 nan 8.360 nan 0.000 0.491 18 N N -0.636 117.946 118.700 -0.197 0.000 2.348 18 N HA -0.192 4.548 4.740 -0.001 0.000 0.185 18 N C 0.580 175.822 175.510 -0.448 0.000 1.019 18 N CA 1.193 54.012 53.050 -0.385 0.000 0.880 18 N CB -0.083 38.057 38.487 -0.579 0.000 0.965 18 N HN 0.271 nan 8.380 nan 0.000 0.437 19 Y N -0.848 119.417 120.300 -0.058 0.000 2.468 19 Y HA 0.331 4.881 4.550 0.000 0.000 0.268 19 Y C 0.662 176.546 175.900 -0.026 0.000 1.177 19 Y CA -0.766 57.311 58.100 -0.038 0.000 1.265 19 Y CB -0.273 38.166 38.460 -0.034 0.000 1.103 19 Y HN 0.014 nan 8.280 nan 0.000 0.522 20 C N 1.071 120.411 119.300 0.067 0.000 2.595 20 C HA 0.062 4.522 4.460 -0.001 0.000 0.384 20 C C 1.220 176.224 174.990 0.023 0.000 1.289 20 C CA -0.846 58.200 59.018 0.046 0.000 2.372 20 C CB -0.074 27.684 27.740 0.030 0.000 2.593 20 C HN 0.515 nan 8.230 nan 0.000 0.639 21 N N 0.000 118.714 118.700 0.023 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 21 N CA 0.000 53.058 53.050 0.014 0.000 0.885 21 N CB 0.000 38.496 38.487 0.015 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667