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_E 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.943 174.900 0.072 0.000 0.946 1 G CA 0.000 45.146 45.100 0.076 0.000 0.502 2 I N 0.106 120.672 120.570 -0.006 0.000 2.315 2 I HA -0.073 4.100 4.170 0.005 0.000 0.248 2 I C 2.463 178.500 176.117 -0.133 0.000 1.117 2 I CA 1.124 62.301 61.300 -0.206 0.000 1.404 2 I CB -0.024 37.572 38.000 -0.672 0.000 1.071 2 I HN 0.241 nan 8.210 nan 0.000 0.419 3 V N 2.178 122.040 119.914 -0.085 0.000 2.343 3 V HA -0.249 3.874 4.120 0.005 0.000 0.247 3 V C 2.543 178.621 176.094 -0.026 0.000 1.051 3 V CA 2.169 64.435 62.300 -0.057 0.000 1.036 3 V CB -0.893 30.904 31.823 -0.043 0.000 0.654 3 V HN 0.550 nan 8.190 nan 0.000 0.451 4 E N -0.099 120.097 120.200 -0.006 0.000 2.110 4 E HA -0.249 4.103 4.350 0.005 0.000 0.193 4 E C 2.020 178.632 176.600 0.020 0.000 0.988 4 E CA 1.078 57.483 56.400 0.009 0.000 0.804 4 E CB -0.474 29.236 29.700 0.017 0.000 0.745 4 E HN 0.580 nan 8.360 nan 0.000 0.458 5 Q N 0.008 119.829 119.800 0.035 0.000 2.123 5 Q HA -0.005 4.338 4.340 0.005 0.000 0.199 5 Q C 2.114 178.135 176.000 0.034 0.000 0.966 5 Q CA 1.264 57.102 55.803 0.057 0.000 0.845 5 Q CB -0.110 28.707 28.738 0.131 0.000 0.907 5 Q HN 0.392 nan 8.270 nan 0.000 0.439 6 c N -1.715 116.885 118.600 0.000 0.000 3.270 6 c HA 0.195 4.768 4.570 0.005 0.000 0.369 6 c C 2.516 176.594 174.090 -0.020 0.000 1.326 6 c CA -0.635 55.686 56.329 -0.013 0.000 1.846 6 c CB -0.320 42.154 42.510 -0.060 0.000 2.534 6 c HN 0.488 nan 8.230 nan 0.000 0.649 7 C N 1.642 120.927 119.300 -0.025 0.000 2.512 7 C HA -0.005 4.457 4.460 0.005 0.000 0.276 7 C C 2.786 177.771 174.990 -0.008 0.000 1.368 7 C CA 1.739 60.745 59.018 -0.020 0.000 1.755 7 C CB -1.338 26.386 27.740 -0.026 0.000 2.008 7 C HN 0.802 nan 8.230 nan 0.000 0.511 8 T N -3.291 111.262 114.554 -0.002 0.000 3.051 8 T HA 0.098 4.451 4.350 0.005 0.000 0.255 8 T C 0.643 175.348 174.700 0.007 0.000 1.085 8 T CA 0.524 62.626 62.100 0.003 0.000 1.109 8 T CB 0.153 69.024 68.868 0.005 0.000 0.921 8 T HN 0.277 nan 8.240 nan 0.000 0.488 9 S N -0.344 115.362 115.700 0.010 0.000 2.546 9 S HA 0.608 5.081 4.470 0.005 0.000 0.274 9 S C -1.004 173.606 174.600 0.017 0.000 1.121 9 S CA -1.001 57.208 58.200 0.016 0.000 0.887 9 S CB 1.031 64.244 63.200 0.022 0.000 1.094 9 S HN 0.376 nan 8.310 nan 0.000 0.474 10 I N 2.885 123.466 120.570 0.019 0.000 2.581 10 I HA 0.113 4.286 4.170 0.005 0.000 0.285 10 I C -0.004 176.134 176.117 0.035 0.000 1.129 10 I CA -0.078 61.235 61.300 0.022 0.000 1.397 10 I CB -0.118 37.895 38.000 0.020 0.000 1.399 10 I HN 0.449 nan 8.210 nan 0.000 0.537 11 c N 6.342 124.965 118.600 0.038 0.000 2.464 11 c HA 0.237 4.810 4.570 0.005 0.000 0.370 11 c C 1.162 175.289 174.090 0.061 0.000 1.267 11 c CA -0.696 55.669 56.329 0.060 0.000 1.781 11 c CB -0.783 41.767 42.510 0.066 0.000 2.431 11 c HN 0.891 nan 8.230 nan 0.000 0.556 12 S N 4.106 119.854 115.700 0.081 0.000 2.589 12 S HA 0.209 4.682 4.470 0.005 0.000 0.265 12 S C 1.138 175.798 174.600 0.099 0.000 1.342 12 S CA -0.509 57.745 58.200 0.089 0.000 1.005 12 S CB 0.384 63.656 63.200 0.119 0.000 0.909 12 S HN 0.640 nan 8.310 nan 0.000 0.555 13 L N 0.057 121.337 121.223 0.095 0.000 2.079 13 L HA -0.135 4.207 4.340 0.005 0.000 0.210 13 L C 2.437 179.372 176.870 0.109 0.000 1.081 13 L CA 2.004 56.897 54.840 0.089 0.000 0.752 13 L CB -0.828 41.278 42.059 0.078 0.000 0.896 13 L HN 0.856 nan 8.230 nan 0.000 0.433 14 Y N 0.877 121.193 120.300 0.028 0.000 2.145 14 Y HA -0.323 4.228 4.550 0.001 0.000 0.286 14 Y C 2.841 178.759 175.900 0.030 0.000 1.145 14 Y CA 1.984 60.097 58.100 0.023 0.000 1.148 14 Y CB -0.295 38.173 38.460 0.015 0.000 0.981 14 Y HN 0.149 nan 8.280 nan 0.000 0.507 15 Q N -0.028 119.778 119.800 0.011 0.000 2.170 15 Q HA -0.171 4.172 4.340 0.005 0.000 0.203 15 Q C 2.132 178.127 176.000 -0.009 0.000 0.976 15 Q CA 1.573 57.344 55.803 -0.053 0.000 0.858 15 Q CB -0.202 28.581 28.738 0.076 0.000 0.907 15 Q HN 0.632 nan 8.270 nan 0.000 0.433 16 L N 0.682 121.940 121.223 0.058 0.000 2.201 16 L HA -0.165 4.177 4.340 0.005 0.000 0.212 16 L C 1.979 178.921 176.870 0.120 0.000 1.105 16 L CA 1.150 56.080 54.840 0.149 0.000 0.775 16 L CB -0.318 41.798 42.059 0.095 0.000 0.913 16 L HN 0.316 nan 8.230 nan 0.000 0.440 17 E N -0.419 119.767 120.200 -0.024 0.000 2.331 17 E HA -0.209 4.144 4.350 0.005 0.000 0.199 17 E C 1.203 177.725 176.600 -0.129 0.000 1.008 17 E CA 0.881 57.239 56.400 -0.070 0.000 0.843 17 E CB -0.461 29.186 29.700 -0.088 0.000 0.761 17 E HN 0.479 nan 8.360 nan 0.000 0.507 18 N N 0.253 118.817 118.700 -0.227 0.000 2.588 18 N HA -0.157 4.586 4.740 0.005 0.000 0.190 18 N C 0.139 175.374 175.510 -0.457 0.000 1.094 18 N CA 1.017 53.838 53.050 -0.382 0.000 0.921 18 N CB -0.116 38.042 38.487 -0.548 0.000 0.959 18 N HN 0.468 nan 8.380 nan 0.000 0.448 19 Y N -1.151 119.115 120.300 -0.057 0.000 2.641 19 Y HA 0.297 4.849 4.550 0.003 0.000 0.248 19 Y C 0.465 176.346 175.900 -0.032 0.000 1.170 19 Y CA -0.797 57.280 58.100 -0.039 0.000 1.201 19 Y CB 0.361 38.801 38.460 -0.033 0.000 1.232 19 Y HN -0.106 nan 8.280 nan 0.000 0.537 20 C N 0.922 120.259 119.300 0.062 0.000 2.443 20 C HA 0.268 4.731 4.460 0.005 0.000 0.369 20 C C 0.882 175.881 174.990 0.015 0.000 1.241 20 C CA -0.662 58.377 59.018 0.036 0.000 2.413 20 C CB 0.146 27.892 27.740 0.010 0.000 2.451 20 C HN 0.430 nan 8.230 nan 0.000 0.595 21 N N 0.000 118.709 118.700 0.015 0.000 1.763 21 N HA 0.000 4.743 4.740 0.005 0.000 0.220 21 N CA 0.000 53.054 53.050 0.006 0.000 0.885 21 N CB 0.000 38.492 38.487 0.009 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667