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_G 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 3.950 3.960 -0.016 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.160 45.100 0.100 0.000 0.502 2 I N 0.081 120.487 120.570 -0.272 0.000 2.194 2 I HA -0.175 3.985 4.170 -0.016 0.000 0.246 2 I C 2.556 178.526 176.117 -0.245 0.000 1.093 2 I CA 1.792 62.726 61.300 -0.610 0.000 1.355 2 I CB -0.068 37.314 38.000 -1.030 0.000 1.046 2 I HN 0.272 nan 8.210 nan 0.000 0.413 3 V N 0.926 120.745 119.914 -0.159 0.000 2.237 3 V HA -0.287 3.824 4.120 -0.016 0.000 0.245 3 V C 2.343 178.411 176.094 -0.045 0.000 1.046 3 V CA 2.248 64.495 62.300 -0.088 0.000 1.007 3 V CB -0.869 30.915 31.823 -0.065 0.000 0.638 3 V HN 0.422 nan 8.190 nan 0.000 0.445 4 E N -0.000 120.185 120.200 -0.025 0.000 2.085 4 E HA -0.272 4.068 4.350 -0.016 0.000 0.194 4 E C 2.199 178.805 176.600 0.011 0.000 0.994 4 E CA 1.656 58.055 56.400 -0.001 0.000 0.801 4 E CB -0.285 29.422 29.700 0.010 0.000 0.743 4 E HN 0.651 nan 8.360 nan 0.000 0.453 5 Q N -0.682 119.132 119.800 0.025 0.000 2.096 5 Q HA -0.065 4.265 4.340 -0.016 0.000 0.197 5 Q C 1.304 177.328 176.000 0.040 0.000 0.964 5 Q CA 1.408 57.243 55.803 0.053 0.000 0.838 5 Q CB 0.102 28.915 28.738 0.125 0.000 0.906 5 Q HN 0.377 nan 8.270 nan 0.000 0.444 6 c N -0.816 117.790 118.600 0.009 0.000 2.926 6 c HA 0.233 4.793 4.570 -0.016 0.000 0.272 6 c C 2.077 176.161 174.090 -0.009 0.000 1.249 6 c CA -0.597 55.735 56.329 0.005 0.000 1.691 6 c CB -0.561 41.943 42.510 -0.010 0.000 1.983 6 c HN 0.605 nan 8.230 nan 0.000 0.615 7 C N 1.308 120.598 119.300 -0.017 0.000 2.780 7 C HA 0.022 4.472 4.460 -0.016 0.000 0.267 7 C C 2.738 177.725 174.990 -0.006 0.000 1.266 7 C CA 1.220 60.228 59.018 -0.016 0.000 1.709 7 C CB -1.362 26.363 27.740 -0.024 0.000 1.975 7 C HN 0.806 nan 8.230 nan 0.000 0.582 8 T N -0.527 114.027 114.554 -0.000 0.000 2.852 8 T HA 0.055 4.396 4.350 -0.016 0.000 0.256 8 T C 0.717 175.422 174.700 0.008 0.000 1.038 8 T CA 1.168 63.271 62.100 0.005 0.000 1.141 8 T CB -0.204 68.669 68.868 0.008 0.000 0.869 8 T HN 0.519 nan 8.240 nan 0.000 0.439 9 S N 0.047 115.755 115.700 0.013 0.000 2.588 9 S HA 0.657 5.118 4.470 -0.016 0.000 0.275 9 S C -0.632 173.981 174.600 0.021 0.000 1.130 9 S CA -1.220 56.989 58.200 0.016 0.000 0.855 9 S CB 1.106 64.318 63.200 0.019 0.000 1.116 9 S HN 0.350 nan 8.310 nan 0.000 0.472 10 I N 1.333 121.915 120.570 0.021 0.000 2.668 10 I HA 0.072 4.233 4.170 -0.016 0.000 0.285 10 I C -0.045 176.095 176.117 0.037 0.000 1.168 10 I CA -0.152 61.162 61.300 0.024 0.000 1.424 10 I CB -0.204 37.809 38.000 0.022 0.000 1.377 10 I HN 0.576 nan 8.210 nan 0.000 0.560 11 c N 5.831 124.457 118.600 0.044 0.000 2.330 11 c HA 0.359 4.920 4.570 -0.016 0.000 0.344 11 c C 0.957 175.084 174.090 0.062 0.000 1.273 11 c CA -0.628 55.741 56.329 0.066 0.000 1.879 11 c CB 0.656 43.219 42.510 0.090 0.000 2.376 11 c HN 0.905 nan 8.230 nan 0.000 0.534 12 S N 3.333 119.080 115.700 0.079 0.000 2.617 12 S HA 0.302 4.762 4.470 -0.016 0.000 0.259 12 S C 1.002 175.631 174.600 0.048 0.000 1.301 12 S CA -0.514 57.735 58.200 0.081 0.000 0.984 12 S CB 0.320 63.613 63.200 0.154 0.000 0.954 12 S HN 0.646 nan 8.310 nan 0.000 0.572 13 L N -0.284 120.919 121.223 -0.033 0.000 2.191 13 L HA -0.091 4.240 4.340 -0.016 0.000 0.212 13 L C 2.190 178.960 176.870 -0.166 0.000 1.103 13 L CA 1.319 56.081 54.840 -0.129 0.000 0.769 13 L CB -0.719 41.196 42.059 -0.239 0.000 0.908 13 L HN 0.715 nan 8.230 nan 0.000 0.438 14 Y N 0.370 120.681 120.300 0.018 0.000 2.181 14 Y HA -0.249 4.292 4.550 -0.015 0.000 0.288 14 Y C 2.805 178.707 175.900 0.004 0.000 1.146 14 Y CA 1.256 59.361 58.100 0.007 0.000 1.164 14 Y CB -0.438 38.023 38.460 0.002 0.000 0.982 14 Y HN 0.198 nan 8.280 nan 0.000 0.515 15 Q N -0.318 119.579 119.800 0.162 0.000 2.119 15 Q HA -0.150 4.180 4.340 -0.016 0.000 0.201 15 Q C 2.232 178.297 176.000 0.108 0.000 0.972 15 Q CA 1.342 57.208 55.803 0.105 0.000 0.847 15 Q CB -0.272 28.536 28.738 0.116 0.000 0.903 15 Q HN 0.492 nan 8.270 nan 0.000 0.433 16 L N 0.493 121.794 121.223 0.130 0.000 2.093 16 L HA -0.177 4.154 4.340 -0.016 0.000 0.208 16 L C 2.390 179.350 176.870 0.149 0.000 1.085 16 L CA 1.002 55.965 54.840 0.205 0.000 0.755 16 L CB -0.328 41.795 42.059 0.106 0.000 0.904 16 L HN 0.302 nan 8.230 nan 0.000 0.435 17 E N 0.703 120.931 120.200 0.046 0.000 2.219 17 E HA -0.268 4.072 4.350 -0.016 0.000 0.198 17 E C 1.693 178.280 176.600 -0.022 0.000 0.998 17 E CA 1.363 57.772 56.400 0.015 0.000 0.818 17 E CB -0.050 29.650 29.700 0.000 0.000 0.741 17 E HN 0.556 nan 8.360 nan 0.000 0.477 18 N N -1.083 117.551 118.700 -0.109 0.000 2.272 18 N HA -0.174 4.557 4.740 -0.016 0.000 0.185 18 N C 0.726 176.031 175.510 -0.342 0.000 1.014 18 N CA 0.945 53.830 53.050 -0.274 0.000 0.870 18 N CB -0.041 38.155 38.487 -0.484 0.000 0.975 18 N HN 0.256 nan 8.380 nan 0.000 0.433 19 Y N 0.183 120.488 120.300 0.009 0.000 2.490 19 Y HA 0.184 4.733 4.550 -0.001 0.000 0.281 19 Y C 0.877 176.778 175.900 0.002 0.000 1.174 19 Y CA -0.723 57.380 58.100 0.004 0.000 1.295 19 Y CB -0.345 38.116 38.460 0.002 0.000 1.062 19 Y HN 0.031 nan 8.280 nan 0.000 0.522 20 C N 0.975 120.327 119.300 0.087 0.000 2.656 20 C HA 0.166 4.616 4.460 -0.016 0.000 0.391 20 C C 1.038 176.050 174.990 0.037 0.000 1.300 20 C CA -0.782 58.270 59.018 0.057 0.000 2.302 20 C CB -0.049 27.710 27.740 0.030 0.000 2.655 20 C HN 0.418 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.719 118.700 0.031 0.000 1.763 21 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 21 N CA 0.000 53.063 53.050 0.022 0.000 0.885 21 N CB 0.000 38.500 38.487 0.022 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667