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 2omi_1_I 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 3.986 3.960 0.043 0.000 0.244 1 G C 0.000 174.918 174.900 0.030 0.000 0.946 1 G CA 0.000 45.143 45.100 0.071 0.000 0.502 2 I N 0.451 120.957 120.570 -0.106 0.000 2.500 2 I HA 0.046 4.242 4.170 0.043 0.000 0.252 2 I C 2.474 178.479 176.117 -0.187 0.000 1.142 2 I CA 0.859 61.956 61.300 -0.339 0.000 1.451 2 I CB 0.038 37.520 38.000 -0.862 0.000 1.093 2 I HN 0.187 nan 8.210 nan 0.000 0.430 3 V N 1.302 121.145 119.914 -0.118 0.000 2.307 3 V HA -0.257 3.888 4.120 0.043 0.000 0.245 3 V C 2.321 178.388 176.094 -0.045 0.000 1.045 3 V CA 1.938 64.191 62.300 -0.078 0.000 1.024 3 V CB -0.552 31.237 31.823 -0.056 0.000 0.651 3 V HN 0.405 nan 8.190 nan 0.000 0.449 4 E N -0.216 119.968 120.200 -0.026 0.000 2.097 4 E HA -0.263 4.112 4.350 0.043 0.000 0.196 4 E C 2.186 178.789 176.600 0.005 0.000 1.000 4 E CA 1.338 57.734 56.400 -0.005 0.000 0.804 4 E CB -0.348 29.355 29.700 0.006 0.000 0.740 4 E HN 0.536 nan 8.360 nan 0.000 0.454 5 Q N -1.243 118.565 119.800 0.014 0.000 2.297 5 Q HA -0.058 4.307 4.340 0.043 0.000 0.204 5 Q C 0.801 176.813 176.000 0.020 0.000 0.962 5 Q CA 1.093 56.919 55.803 0.038 0.000 0.879 5 Q CB 0.197 28.998 28.738 0.105 0.000 0.947 5 Q HN 0.357 nan 8.270 nan 0.000 0.462 6 c N -2.507 116.085 118.600 -0.013 0.000 4.027 6 c HA 0.241 4.837 4.570 0.043 0.000 0.351 6 c C 1.458 175.533 174.090 -0.024 0.000 1.634 6 c CA -0.650 55.666 56.329 -0.021 0.000 1.897 6 c CB -0.078 42.395 42.510 -0.062 0.000 2.949 6 c HN 0.453 nan 8.230 nan 0.000 0.684 7 C N 1.296 120.581 119.300 -0.024 0.000 2.693 7 C HA 0.193 4.679 4.460 0.043 0.000 0.286 7 C C 2.018 177.002 174.990 -0.010 0.000 1.277 7 C CA 0.590 59.596 59.018 -0.020 0.000 1.705 7 C CB -1.734 25.991 27.740 -0.026 0.000 1.879 7 C HN 0.731 nan 8.230 nan 0.000 0.607 8 T N -1.294 113.258 114.554 -0.004 0.000 3.125 8 T HA 0.096 4.472 4.350 0.043 0.000 0.252 8 T C 0.608 175.311 174.700 0.004 0.000 0.981 8 T CA 0.378 62.478 62.100 0.001 0.000 1.069 8 T CB 0.242 69.112 68.868 0.003 0.000 1.091 8 T HN 0.294 nan 8.240 nan 0.000 0.460 9 S N 1.121 116.826 115.700 0.008 0.000 2.501 9 S HA 0.601 5.097 4.470 0.043 0.000 0.301 9 S C -0.263 174.346 174.600 0.015 0.000 1.096 9 S CA -0.671 57.537 58.200 0.013 0.000 1.063 9 S CB 1.280 64.490 63.200 0.018 0.000 1.042 9 S HN 0.267 nan 8.310 nan 0.000 0.494 10 I N 2.033 122.613 120.570 0.017 0.000 2.587 10 I HA 0.011 4.207 4.170 0.043 0.000 0.284 10 I C 0.003 176.139 176.117 0.032 0.000 1.134 10 I CA -0.055 61.257 61.300 0.019 0.000 1.410 10 I CB -0.085 37.926 38.000 0.019 0.000 1.392 10 I HN 0.523 nan 8.210 nan 0.000 0.545 11 c N 6.212 124.832 118.600 0.034 0.000 2.499 11 c HA 0.243 4.839 4.570 0.043 0.000 0.386 11 c C 1.114 175.241 174.090 0.062 0.000 1.293 11 c CA -0.657 55.706 56.329 0.056 0.000 1.884 11 c CB -0.352 42.195 42.510 0.062 0.000 2.509 11 c HN 0.895 nan 8.230 nan 0.000 0.566 12 S N 3.793 119.543 115.700 0.084 0.000 2.617 12 S HA 0.290 4.786 4.470 0.043 0.000 0.259 12 S C 1.003 175.667 174.600 0.107 0.000 1.301 12 S CA -0.543 57.714 58.200 0.095 0.000 0.984 12 S CB 0.360 63.631 63.200 0.119 0.000 0.954 12 S HN 0.629 nan 8.310 nan 0.000 0.572 13 L N -0.328 120.959 121.223 0.108 0.000 2.093 13 L HA -0.061 4.305 4.340 0.043 0.000 0.208 13 L C 2.428 179.366 176.870 0.113 0.000 1.085 13 L CA 1.464 56.361 54.840 0.095 0.000 0.755 13 L CB -0.754 41.357 42.059 0.087 0.000 0.904 13 L HN 0.774 nan 8.230 nan 0.000 0.435 14 Y N 1.399 121.716 120.300 0.029 0.000 2.081 14 Y HA -0.359 4.226 4.550 0.059 0.000 0.280 14 Y C 2.722 178.641 175.900 0.032 0.000 1.163 14 Y CA 1.926 60.040 58.100 0.024 0.000 1.135 14 Y CB -0.357 38.112 38.460 0.016 0.000 0.970 14 Y HN 0.222 nan 8.280 nan 0.000 0.498 15 Q N -0.628 119.181 119.800 0.014 0.000 2.230 15 Q HA -0.118 4.248 4.340 0.043 0.000 0.202 15 Q C 2.328 178.352 176.000 0.040 0.000 0.963 15 Q CA 1.324 57.112 55.803 -0.025 0.000 0.866 15 Q CB -0.133 28.662 28.738 0.095 0.000 0.931 15 Q HN 0.503 nan 8.270 nan 0.000 0.452 16 L N 0.474 121.748 121.223 0.085 0.000 2.141 16 L HA -0.161 4.204 4.340 0.043 0.000 0.209 16 L C 2.093 179.041 176.870 0.130 0.000 1.094 16 L CA 0.912 55.855 54.840 0.172 0.000 0.763 16 L CB -0.246 41.867 42.059 0.090 0.000 0.908 16 L HN 0.241 nan 8.230 nan 0.000 0.437 17 E N 0.352 120.537 120.200 -0.024 0.000 2.147 17 E HA -0.258 4.118 4.350 0.043 0.000 0.199 17 E C 1.786 178.304 176.600 -0.136 0.000 1.005 17 E CA 1.418 57.765 56.400 -0.090 0.000 0.810 17 E CB -0.019 29.573 29.700 -0.180 0.000 0.736 17 E HN 0.464 nan 8.360 nan 0.000 0.460 18 N N -0.230 118.325 118.700 -0.241 0.000 2.258 18 N HA -0.194 4.571 4.740 0.043 0.000 0.187 18 N C 0.966 176.210 175.510 -0.442 0.000 1.012 18 N CA 1.173 53.997 53.050 -0.378 0.000 0.870 18 N CB -0.281 37.897 38.487 -0.515 0.000 0.977 18 N HN 0.395 nan 8.380 nan 0.000 0.434 19 Y N -0.022 120.238 120.300 -0.067 0.000 2.466 19 Y HA 0.198 4.739 4.550 -0.016 0.000 0.272 19 Y C 1.091 176.969 175.900 -0.037 0.000 1.169 19 Y CA -0.634 57.439 58.100 -0.044 0.000 1.285 19 Y CB -0.026 38.413 38.460 -0.035 0.000 1.078 19 Y HN -0.088 nan 8.280 nan 0.000 0.523 20 C N 1.410 120.741 119.300 0.051 0.000 2.656 20 C HA 0.076 4.561 4.460 0.043 0.000 0.391 20 C C 1.114 176.106 174.990 0.003 0.000 1.300 20 C CA -0.931 58.103 59.018 0.026 0.000 2.302 20 C CB -0.106 27.639 27.740 0.007 0.000 2.655 20 C HN 0.410 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.705 118.700 0.008 0.000 1.763 21 N HA 0.000 4.766 4.740 0.043 0.000 0.220 21 N CA 0.000 53.050 53.050 0.000 0.000 0.885 21 N CB 0.000 38.490 38.487 0.005 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667