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 2om0_1_A 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 2 I N 0.246 120.765 120.570 -0.085 0.000 2.286 2 I HA -0.122 4.048 4.170 0.000 0.000 0.248 2 I C 2.478 178.491 176.117 -0.173 0.000 1.115 2 I CA 1.444 62.558 61.300 -0.310 0.000 1.392 2 I CB -0.058 37.457 38.000 -0.809 0.000 1.065 2 I HN 0.211 nan 8.210 nan 0.000 0.418 3 V N 0.966 120.809 119.914 -0.118 0.000 2.358 3 V HA -0.248 3.872 4.120 0.000 0.000 0.246 3 V C 2.347 178.414 176.094 -0.046 0.000 1.047 3 V CA 1.886 64.138 62.300 -0.080 0.000 1.035 3 V CB -0.658 31.127 31.823 -0.063 0.000 0.658 3 V HN 0.404 nan 8.190 nan 0.000 0.452 4 E N -0.110 120.074 120.200 -0.027 0.000 2.085 4 E HA -0.214 4.136 4.350 0.000 0.000 0.194 4 E C 2.298 178.898 176.600 -0.000 0.000 0.994 4 E CA 1.143 57.538 56.400 -0.008 0.000 0.801 4 E CB -0.351 29.351 29.700 0.003 0.000 0.743 4 E HN 0.492 nan 8.360 nan 0.000 0.453 5 Q N -1.169 118.636 119.800 0.008 0.000 2.230 5 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 5 Q C 1.488 177.496 176.000 0.013 0.000 0.963 5 Q CA 0.938 56.758 55.803 0.029 0.000 0.866 5 Q CB 0.111 28.899 28.738 0.084 0.000 0.931 5 Q HN 0.345 nan 8.270 nan 0.000 0.452 6 c N -2.233 116.357 118.600 -0.015 0.000 3.724 6 c HA 0.234 4.804 4.570 0.000 0.000 0.327 6 c C 1.956 176.029 174.090 -0.027 0.000 1.490 6 c CA -0.671 55.644 56.329 -0.022 0.000 1.825 6 c CB -0.173 42.305 42.510 -0.054 0.000 2.613 6 c HN 0.448 nan 8.230 nan 0.000 0.692 7 C N 1.370 120.653 119.300 -0.028 0.000 2.912 7 C HA 0.060 4.521 4.460 0.000 0.000 0.274 7 C C 2.601 177.583 174.990 -0.013 0.000 1.248 7 C CA 1.167 60.171 59.018 -0.023 0.000 1.694 7 C CB -1.304 26.418 27.740 -0.030 0.000 2.024 7 C HN 0.793 nan 8.230 nan 0.000 0.605 8 T N -2.595 111.954 114.554 -0.008 0.000 3.031 8 T HA 0.108 4.458 4.350 0.000 0.000 0.254 8 T C 0.700 175.400 174.700 0.001 0.000 1.060 8 T CA 0.565 62.663 62.100 -0.003 0.000 1.135 8 T CB 0.115 68.982 68.868 -0.001 0.000 0.896 8 T HN 0.268 nan 8.240 nan 0.000 0.472 9 S N 0.181 115.883 115.700 0.003 0.000 2.570 9 S HA 0.650 5.120 4.470 0.000 0.000 0.286 9 S C -0.539 174.065 174.600 0.008 0.000 1.099 9 S CA -0.895 57.309 58.200 0.007 0.000 0.913 9 S CB 1.625 64.832 63.200 0.011 0.000 1.085 9 S HN 0.348 nan 8.310 nan 0.000 0.480 10 I N 1.602 122.179 120.570 0.010 0.000 2.556 10 I HA 0.120 4.290 4.170 0.000 0.000 0.284 10 I C -0.051 176.078 176.117 0.021 0.000 1.114 10 I CA -0.129 61.178 61.300 0.012 0.000 1.418 10 I CB 0.125 38.132 38.000 0.013 0.000 1.394 10 I HN 0.453 nan 8.210 nan 0.000 0.552 11 c N 5.506 124.119 118.600 0.022 0.000 2.452 11 c HA 0.304 4.874 4.570 0.000 0.000 0.379 11 c C 1.051 175.167 174.090 0.043 0.000 1.275 11 c CA -0.645 55.705 56.329 0.036 0.000 2.056 11 c CB 0.227 42.761 42.510 0.041 0.000 2.506 11 c HN 0.915 nan 8.230 nan 0.000 0.560 12 S N 3.380 119.116 115.700 0.059 0.000 2.608 12 S HA 0.250 4.720 4.470 0.000 0.000 0.261 12 S C 0.998 175.647 174.600 0.080 0.000 1.314 12 S CA -0.490 57.755 58.200 0.075 0.000 0.992 12 S CB 0.322 63.587 63.200 0.109 0.000 0.935 12 S HN 0.645 nan 8.310 nan 0.000 0.564 13 L N -0.183 121.094 121.223 0.090 0.000 2.093 13 L HA -0.059 4.281 4.340 0.000 0.000 0.208 13 L C 2.445 179.385 176.870 0.117 0.000 1.085 13 L CA 1.494 56.387 54.840 0.087 0.000 0.755 13 L CB -0.692 41.414 42.059 0.078 0.000 0.904 13 L HN 0.826 nan 8.230 nan 0.000 0.435 14 Y N 1.293 121.609 120.300 0.026 0.000 2.128 14 Y HA -0.319 4.232 4.550 0.000 0.000 0.284 14 Y C 2.660 178.576 175.900 0.027 0.000 1.154 14 Y CA 1.689 59.802 58.100 0.020 0.000 1.149 14 Y CB -0.393 38.074 38.460 0.011 0.000 0.976 14 Y HN 0.188 nan 8.280 nan 0.000 0.505 15 Q N -0.132 119.583 119.800 -0.142 0.000 2.061 15 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 15 Q C 2.375 178.357 176.000 -0.030 0.000 0.984 15 Q CA 2.167 57.877 55.803 -0.154 0.000 0.846 15 Q CB -0.383 28.351 28.738 -0.006 0.000 0.902 15 Q HN 0.508 nan 8.270 nan 0.000 0.421 16 L N 0.805 122.063 121.223 0.059 0.000 2.043 16 L HA -0.247 4.093 4.340 0.000 0.000 0.212 16 L C 2.568 179.508 176.870 0.116 0.000 1.075 16 L CA 1.181 56.107 54.840 0.143 0.000 0.752 16 L CB -0.683 41.425 42.059 0.081 0.000 0.891 16 L HN 0.350 nan 8.230 nan 0.000 0.432 17 E N 0.844 121.043 120.200 -0.003 0.000 2.233 17 E HA -0.307 4.043 4.350 0.000 0.000 0.199 17 E C 1.733 178.256 176.600 -0.130 0.000 1.004 17 E CA 1.652 58.026 56.400 -0.042 0.000 0.819 17 E CB -0.221 29.466 29.700 -0.022 0.000 0.738 17 E HN 0.476 nan 8.360 nan 0.000 0.478 18 N N -0.603 117.931 118.700 -0.278 0.000 2.258 18 N HA -0.200 4.540 4.740 0.000 0.000 0.187 18 N C 0.986 176.199 175.510 -0.495 0.000 1.012 18 N CA 1.262 54.040 53.050 -0.453 0.000 0.870 18 N CB -0.217 37.876 38.487 -0.656 0.000 0.977 18 N HN 0.210 nan 8.380 nan 0.000 0.434 19 Y N -0.757 119.502 120.300 -0.067 0.000 2.457 19 Y HA 0.331 4.881 4.550 0.000 0.000 0.263 19 Y C 0.758 176.640 175.900 -0.030 0.000 1.164 19 Y CA -0.763 57.311 58.100 -0.043 0.000 1.274 19 Y CB -0.338 38.099 38.460 -0.038 0.000 1.097 19 Y HN 0.015 nan 8.280 nan 0.000 0.523 20 C N 1.904 121.238 119.300 0.058 0.000 2.689 20 C HA 0.091 4.551 4.460 0.000 0.000 0.409 20 C C 0.915 175.914 174.990 0.015 0.000 1.293 20 C CA -0.945 58.095 59.018 0.037 0.000 2.136 20 C CB -0.205 27.548 27.740 0.021 0.000 2.719 20 C HN 0.400 nan 8.230 nan 0.000 0.644 21 N N 0.000 118.711 118.700 0.018 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.056 53.050 0.010 0.000 0.885 21 N CB 0.000 38.495 38.487 0.012 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667