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 1b2b_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 0.000 174.918 174.900 0.029 0.000 0.946 1 G CA 0.000 45.141 45.100 0.069 0.000 0.502 2 I N 0.334 120.832 120.570 -0.120 0.000 2.286 2 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 2 I C 2.434 178.467 176.117 -0.140 0.000 1.115 2 I CA 1.433 62.563 61.300 -0.283 0.000 1.392 2 I CB -0.055 37.467 38.000 -0.796 0.000 1.065 2 I HN 0.213 nan 8.210 nan 0.000 0.418 3 V N 0.915 120.766 119.914 -0.105 0.000 2.427 3 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 3 V C 2.313 178.389 176.094 -0.030 0.000 1.051 3 V CA 1.855 64.117 62.300 -0.063 0.000 1.048 3 V CB -0.725 31.069 31.823 -0.050 0.000 0.666 3 V HN 0.402 nan 8.190 nan 0.000 0.456 4 E N -0.117 120.074 120.200 -0.015 0.000 2.072 4 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 4 E C 2.332 178.940 176.600 0.013 0.000 0.985 4 E CA 0.947 57.349 56.400 0.003 0.000 0.801 4 E CB -0.242 29.466 29.700 0.014 0.000 0.750 4 E HN 0.506 nan 8.360 nan 0.000 0.452 5 Q N -1.191 118.623 119.800 0.025 0.000 2.269 5 Q HA 0.068 4.408 4.340 -0.000 0.000 0.201 5 Q C 1.688 177.708 176.000 0.034 0.000 0.946 5 Q CA 0.730 56.560 55.803 0.044 0.000 0.877 5 Q CB 0.145 28.939 28.738 0.094 0.000 0.963 5 Q HN 0.325 nan 8.270 nan 0.000 0.472 6 c N -1.627 116.979 118.600 0.010 0.000 3.270 6 c HA 0.207 4.777 4.570 -0.000 0.000 0.369 6 c C 2.507 176.593 174.090 -0.006 0.000 1.326 6 c CA -0.473 55.858 56.329 0.004 0.000 1.846 6 c CB -0.339 42.167 42.510 -0.007 0.000 2.534 6 c HN 0.637 nan 8.230 nan 0.000 0.649 7 C N 1.299 120.590 119.300 -0.015 0.000 2.519 7 C HA 0.032 4.492 4.460 -0.000 0.000 0.297 7 C C 3.057 178.042 174.990 -0.008 0.000 1.414 7 C CA 1.787 60.796 59.018 -0.015 0.000 1.893 7 C CB -1.083 26.642 27.740 -0.024 0.000 2.134 7 C HN 0.632 nan 8.230 nan 0.000 0.580 8 T N 0.161 114.711 114.554 -0.007 0.000 2.995 8 T HA 0.097 4.447 4.350 -0.000 0.000 0.269 8 T C 0.717 175.417 174.700 0.001 0.000 1.091 8 T CA 1.284 63.382 62.100 -0.003 0.000 1.128 8 T CB -0.475 68.392 68.868 -0.002 0.000 0.891 8 T HN 0.767 nan 8.240 nan 0.000 0.492 9 S N -0.122 115.580 115.700 0.004 0.000 2.709 9 S HA 0.684 5.153 4.470 -0.000 0.000 0.302 9 S C -0.460 174.146 174.600 0.009 0.000 1.127 9 S CA -1.258 56.946 58.200 0.007 0.000 0.905 9 S CB 1.022 64.227 63.200 0.009 0.000 1.151 9 S HN 0.300 nan 8.310 nan 0.000 0.510 10 I N 1.373 121.949 120.570 0.010 0.000 2.618 10 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 10 I C 0.932 177.063 176.117 0.022 0.000 1.146 10 I CA -0.424 60.883 61.300 0.013 0.000 1.425 10 I CB 0.220 38.226 38.000 0.011 0.000 1.383 10 I HN 0.700 nan 8.210 nan 0.000 0.562 11 c N 5.568 124.184 118.600 0.025 0.000 2.553 11 c HA 0.595 5.165 4.570 -0.000 0.000 0.345 11 c C 0.641 174.761 174.090 0.050 0.000 1.369 11 c CA -0.051 56.303 56.329 0.041 0.000 2.447 11 c CB 0.311 42.841 42.510 0.034 0.000 2.358 11 c HN 0.951 nan 8.230 nan 0.000 0.676 12 S N 1.674 117.419 115.700 0.075 0.000 2.570 12 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 12 S C -0.094 174.571 174.600 0.109 0.000 1.149 12 S CA -0.619 57.633 58.200 0.085 0.000 0.837 12 S CB 1.168 64.423 63.200 0.092 0.000 1.124 12 S HN 0.835 nan 8.310 nan 0.000 0.465 13 L N 1.156 122.440 121.223 0.101 0.000 2.083 13 L HA 0.091 4.431 4.340 -0.000 0.000 0.209 13 L C 2.030 178.964 176.870 0.106 0.000 1.083 13 L CA 1.861 56.753 54.840 0.087 0.000 0.752 13 L CB -1.203 40.895 42.059 0.064 0.000 0.899 13 L HN 0.902 nan 8.230 nan 0.000 0.433 14 Y N -0.082 120.231 120.300 0.022 0.000 2.128 14 Y HA -0.299 4.251 4.550 0.000 0.000 0.284 14 Y C 2.572 178.486 175.900 0.022 0.000 1.154 14 Y CA 2.190 60.299 58.100 0.015 0.000 1.149 14 Y CB -0.193 38.273 38.460 0.010 0.000 0.976 14 Y HN 0.298 nan 8.280 nan 0.000 0.505 15 Q N 0.121 120.116 119.800 0.326 0.000 2.079 15 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 15 Q C 2.544 178.674 176.000 0.218 0.000 0.974 15 Q CA 1.630 57.591 55.803 0.263 0.000 0.840 15 Q CB -0.639 28.251 28.738 0.253 0.000 0.898 15 Q HN 0.560 nan 8.270 nan 0.000 0.430 16 L N 0.811 122.144 121.223 0.184 0.000 2.042 16 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 16 L C 2.189 179.144 176.870 0.142 0.000 1.076 16 L CA 1.294 56.248 54.840 0.190 0.000 0.749 16 L CB -0.367 41.755 42.059 0.105 0.000 0.893 16 L HN 0.281 nan 8.230 nan 0.000 0.432 17 E N -0.236 119.976 120.200 0.021 0.000 2.338 17 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 17 E C 1.528 178.051 176.600 -0.128 0.000 1.007 17 E CA 0.362 56.729 56.400 -0.055 0.000 0.849 17 E CB -0.061 29.572 29.700 -0.112 0.000 0.774 17 E HN 0.472 nan 8.360 nan 0.000 0.506 18 N N -0.124 118.460 118.700 -0.194 0.000 2.453 18 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 18 N C 0.560 175.735 175.510 -0.558 0.000 1.041 18 N CA 0.897 53.710 53.050 -0.396 0.000 0.900 18 N CB 0.056 38.244 38.487 -0.498 0.000 0.961 18 N HN 0.321 nan 8.380 nan 0.000 0.443 19 Y N -0.682 119.602 120.300 -0.026 0.000 2.458 19 Y HA 0.272 4.822 4.550 -0.000 0.000 0.256 19 Y C 0.840 176.730 175.900 -0.018 0.000 1.159 19 Y CA -0.778 57.313 58.100 -0.015 0.000 1.261 19 Y CB -0.004 38.452 38.460 -0.006 0.000 1.119 19 Y HN -0.118 nan 8.280 nan 0.000 0.524 20 C N 1.157 120.483 119.300 0.044 0.000 2.520 20 C HA 0.186 4.646 4.460 -0.000 0.000 0.376 20 C C 0.891 175.881 174.990 -0.001 0.000 1.268 20 C CA -0.828 58.204 59.018 0.024 0.000 2.414 20 C CB -0.178 27.561 27.740 -0.002 0.000 2.521 20 C HN 0.480 nan 8.230 nan 0.000 0.618 21 N N 0.000 118.702 118.700 0.004 0.000 1.763 21 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 21 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 21 N CB 0.000 38.489 38.487 0.003 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667