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_K 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.918 174.900 0.031 0.000 0.946 1 G CA 0.000 45.144 45.100 0.073 0.000 0.502 2 I N 1.482 121.986 120.570 -0.109 0.000 2.252 2 I HA -0.063 4.106 4.170 -0.002 0.000 0.245 2 I C 2.566 178.567 176.117 -0.192 0.000 1.102 2 I CA 1.320 62.397 61.300 -0.373 0.000 1.385 2 I CB 0.035 37.514 38.000 -0.867 0.000 1.064 2 I HN 0.093 nan 8.210 nan 0.000 0.414 3 V N 2.124 121.961 119.914 -0.129 0.000 2.295 3 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 3 V C 2.473 178.540 176.094 -0.043 0.000 1.049 3 V CA 2.344 64.596 62.300 -0.079 0.000 1.024 3 V CB -0.907 30.880 31.823 -0.060 0.000 0.648 3 V HN 0.632 nan 8.190 nan 0.000 0.447 4 E N 0.684 120.869 120.200 -0.025 0.000 2.072 4 E HA -0.343 4.006 4.350 -0.002 0.000 0.191 4 E C 2.148 178.751 176.600 0.004 0.000 0.985 4 E CA 1.751 58.148 56.400 -0.005 0.000 0.801 4 E CB -0.381 29.323 29.700 0.007 0.000 0.750 4 E HN 0.611 nan 8.360 nan 0.000 0.452 5 Q N 0.124 119.932 119.800 0.013 0.000 2.245 5 Q HA 0.017 4.356 4.340 -0.002 0.000 0.201 5 Q C 1.301 177.315 176.000 0.024 0.000 0.955 5 Q CA 1.674 57.500 55.803 0.038 0.000 0.870 5 Q CB 0.062 28.857 28.738 0.095 0.000 0.945 5 Q HN 0.402 nan 8.270 nan 0.000 0.461 6 c N -1.368 117.224 118.600 -0.012 0.000 3.228 6 c HA 0.364 4.933 4.570 -0.002 0.000 0.290 6 c C 1.562 175.640 174.090 -0.021 0.000 1.301 6 c CA -0.511 55.809 56.329 -0.016 0.000 1.703 6 c CB -0.383 42.094 42.510 -0.054 0.000 2.141 6 c HN 0.633 nan 8.230 nan 0.000 0.656 7 C N 1.156 120.442 119.300 -0.023 0.000 2.926 7 C HA 0.069 4.528 4.460 -0.002 0.000 0.272 7 C C 2.594 177.579 174.990 -0.008 0.000 1.249 7 C CA 1.126 60.133 59.018 -0.018 0.000 1.691 7 C CB -1.388 26.337 27.740 -0.025 0.000 1.983 7 C HN 0.802 nan 8.230 nan 0.000 0.615 8 T N -3.694 110.859 114.554 -0.002 0.000 3.023 8 T HA 0.113 4.462 4.350 -0.002 0.000 0.249 8 T C 0.646 175.350 174.700 0.006 0.000 1.050 8 T CA 0.390 62.492 62.100 0.002 0.000 1.088 8 T CB 0.185 69.056 68.868 0.005 0.000 0.946 8 T HN 0.216 nan 8.240 nan 0.000 0.480 9 S N -0.092 115.614 115.700 0.010 0.000 2.541 9 S HA 0.639 5.108 4.470 -0.002 0.000 0.280 9 S C -0.798 173.812 174.600 0.017 0.000 1.112 9 S CA -0.939 57.270 58.200 0.015 0.000 0.925 9 S CB 0.942 64.155 63.200 0.022 0.000 1.067 9 S HN 0.401 nan 8.310 nan 0.000 0.479 10 I N 3.405 123.986 120.570 0.019 0.000 2.505 10 I HA 0.134 4.303 4.170 -0.002 0.000 0.287 10 I C 0.014 176.153 176.117 0.036 0.000 1.104 10 I CA -0.165 61.148 61.300 0.022 0.000 1.387 10 I CB 0.063 38.074 38.000 0.019 0.000 1.404 10 I HN 0.476 nan 8.210 nan 0.000 0.528 11 c N 5.972 124.598 118.600 0.042 0.000 2.415 11 c HA 0.264 4.833 4.570 -0.002 0.000 0.369 11 c C 1.116 175.248 174.090 0.071 0.000 1.279 11 c CA -0.727 55.643 56.329 0.069 0.000 1.886 11 c CB -0.176 42.382 42.510 0.080 0.000 2.468 11 c HN 0.894 nan 8.230 nan 0.000 0.553 12 S N 3.761 119.516 115.700 0.091 0.000 2.587 12 S HA 0.180 4.649 4.470 -0.002 0.000 0.260 12 S C 1.017 175.686 174.600 0.115 0.000 1.353 12 S CA -0.419 57.842 58.200 0.102 0.000 0.995 12 S CB 0.319 63.597 63.200 0.130 0.000 0.912 12 S HN 0.635 nan 8.310 nan 0.000 0.568 13 L N -0.094 121.193 121.223 0.107 0.000 2.141 13 L HA -0.067 4.272 4.340 -0.002 0.000 0.209 13 L C 2.379 179.313 176.870 0.108 0.000 1.094 13 L CA 1.540 56.435 54.840 0.092 0.000 0.763 13 L CB -0.770 41.334 42.059 0.075 0.000 0.908 13 L HN 0.823 nan 8.230 nan 0.000 0.437 14 Y N 1.229 121.544 120.300 0.026 0.000 2.097 14 Y HA -0.376 4.173 4.550 -0.002 0.000 0.282 14 Y C 2.906 178.821 175.900 0.026 0.000 1.152 14 Y CA 2.327 60.439 58.100 0.020 0.000 1.136 14 Y CB -0.155 38.313 38.460 0.014 0.000 0.975 14 Y HN 0.199 nan 8.280 nan 0.000 0.498 15 Q N -0.156 119.750 119.800 0.177 0.000 2.245 15 Q HA -0.112 4.227 4.340 -0.002 0.000 0.201 15 Q C 2.023 178.073 176.000 0.083 0.000 0.955 15 Q CA 1.145 57.004 55.803 0.093 0.000 0.870 15 Q CB -0.187 28.653 28.738 0.170 0.000 0.945 15 Q HN 0.643 nan 8.270 nan 0.000 0.461 16 L N 0.773 122.067 121.223 0.118 0.000 2.131 16 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 16 L C 2.277 179.225 176.870 0.131 0.000 1.092 16 L CA 1.352 56.303 54.840 0.185 0.000 0.759 16 L CB -0.357 41.772 42.059 0.116 0.000 0.903 16 L HN 0.331 nan 8.230 nan 0.000 0.435 17 E N 0.162 120.350 120.200 -0.020 0.000 2.187 17 E HA -0.264 4.085 4.350 -0.002 0.000 0.199 17 E C 1.767 178.277 176.600 -0.150 0.000 1.004 17 E CA 1.216 57.556 56.400 -0.100 0.000 0.813 17 E CB -0.043 29.529 29.700 -0.213 0.000 0.736 17 E HN 0.510 nan 8.360 nan 0.000 0.468 18 N N -0.058 118.500 118.700 -0.236 0.000 2.184 18 N HA -0.203 4.536 4.740 -0.002 0.000 0.190 18 N C 0.922 176.157 175.510 -0.458 0.000 1.011 18 N CA 1.254 54.067 53.050 -0.394 0.000 0.867 18 N CB -0.406 37.729 38.487 -0.587 0.000 0.993 18 N HN 0.388 nan 8.380 nan 0.000 0.433 19 Y N -0.245 120.028 120.300 -0.045 0.000 2.461 19 Y HA 0.237 4.787 4.550 0.000 0.000 0.277 19 Y C 0.595 176.478 175.900 -0.029 0.000 1.182 19 Y CA -0.663 57.419 58.100 -0.030 0.000 1.276 19 Y CB -0.110 38.337 38.460 -0.022 0.000 1.087 19 Y HN -0.097 nan 8.280 nan 0.000 0.519 20 C N 1.746 121.069 119.300 0.038 0.000 2.435 20 C HA 0.227 4.686 4.460 -0.002 0.000 0.375 20 C C 0.783 175.769 174.990 -0.007 0.000 1.281 20 C CA -1.295 57.733 59.018 0.017 0.000 1.963 20 C CB -0.691 27.044 27.740 -0.008 0.000 2.490 20 C HN 0.416 nan 8.230 nan 0.000 0.557 21 N N 0.000 118.702 118.700 0.003 0.000 1.763 21 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 21 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 21 N CB 0.000 38.487 38.487 0.001 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667