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 2ww6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYIPEAPRDX QAYVRKXGEW VLLSTFL 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.794 174.900 -0.177 0.000 0.946 1 G CA 0.000 44.977 45.100 -0.205 0.000 0.502 2 Y N -0.057 120.234 120.300 -0.016 0.000 2.357 2 Y HA 0.452 5.001 4.550 -0.003 0.000 0.340 2 Y C 1.475 177.369 175.900 -0.010 0.000 1.260 2 Y CA -0.298 57.796 58.100 -0.009 0.000 1.425 2 Y CB 0.563 39.027 38.460 0.006 0.000 1.326 2 Y HN 0.224 nan 8.280 nan 0.000 0.580 3 I N 5.258 125.943 120.570 0.192 0.000 2.416 3 I HA 0.143 4.309 4.170 -0.007 0.000 0.288 3 I C -1.694 174.533 176.117 0.184 0.000 1.051 3 I CA -1.641 59.722 61.300 0.105 0.000 1.375 3 I CB 0.761 38.789 38.000 0.047 0.000 1.407 3 I HN 0.492 nan 8.210 nan 0.000 0.516 4 P HA 0.287 nan 4.420 nan 0.000 0.284 4 P C -0.712 176.820 177.300 0.386 0.000 1.292 4 P CA -0.546 62.692 63.100 0.229 0.000 0.800 4 P CB 0.848 32.650 31.700 0.171 0.000 1.188 5 E N -0.246 120.074 120.200 0.201 0.000 2.398 5 E HA 0.400 4.746 4.350 -0.007 0.000 0.263 5 E C -0.310 176.238 176.600 -0.086 0.000 1.046 5 E CA -0.257 56.172 56.400 0.048 0.000 0.908 5 E CB 0.304 29.988 29.700 -0.028 0.000 0.963 5 E HN 0.533 nan 8.360 nan 0.000 0.431 6 A N 4.511 126.947 122.820 -0.639 0.000 2.246 6 A HA 0.565 4.881 4.320 -0.007 0.000 0.291 6 A C -2.145 175.078 177.584 -0.602 0.000 1.103 6 A CA -1.292 50.090 52.037 -1.092 0.000 0.844 6 A CB -0.297 17.663 19.000 -1.732 0.000 1.136 6 A HN 0.657 nan 8.150 nan 0.000 0.500 7 P HA 0.183 nan 4.420 nan 0.000 0.269 7 P C -0.061 177.116 177.300 -0.204 0.000 1.217 7 P CA 0.035 62.916 63.100 -0.366 0.000 0.783 7 P CB 0.334 31.822 31.700 -0.355 0.000 0.898 8 R N 0.281 120.724 120.500 -0.095 0.000 2.356 8 R HA 0.088 4.424 4.340 -0.007 0.000 0.234 8 R C 0.313 176.611 176.300 -0.004 0.000 0.929 8 R CA -0.042 56.028 56.100 -0.050 0.000 1.084 8 R CB -0.424 29.852 30.300 -0.041 0.000 1.105 8 R HN 0.611 nan 8.270 nan 0.000 0.515 12 A N 1.190 123.915 122.820 -0.157 0.000 2.331 12 A HA 0.735 5.051 4.320 -0.007 0.000 0.283 12 A C -1.306 176.114 177.584 -0.273 0.000 1.142 12 A CA 0.050 52.024 52.037 -0.106 0.000 0.812 12 A CB 0.244 19.215 19.000 -0.049 0.000 1.074 12 A HN 0.476 nan 8.150 nan 0.000 0.497 13 Y N 0.381 120.685 120.300 0.007 0.000 2.485 13 Y HA 0.507 5.053 4.550 -0.007 0.000 0.345 13 Y C 0.430 176.499 175.900 0.282 0.000 0.998 13 Y CA -0.631 57.548 58.100 0.130 0.000 1.059 13 Y CB 2.327 40.799 38.460 0.019 0.000 1.234 13 Y HN 0.721 nan 8.280 nan 0.000 0.461 14 V N -0.031 120.192 119.914 0.515 0.000 3.103 14 V HA 0.762 4.878 4.120 -0.007 0.000 0.318 14 V C -0.915 175.407 176.094 0.379 0.000 1.114 14 V CA -1.281 61.257 62.300 0.397 0.000 1.020 14 V CB 1.969 33.852 31.823 0.099 0.000 1.085 14 V HN 0.698 nan 8.190 nan 0.000 0.446 15 R N 1.716 122.256 120.500 0.066 0.000 2.294 15 R HA 0.723 5.058 4.340 -0.007 0.000 0.319 15 R C -0.568 175.653 176.300 -0.132 0.000 0.984 15 R CA -0.206 55.767 56.100 -0.212 0.000 0.861 15 R CB 0.952 31.002 30.300 -0.416 0.000 1.104 15 R HN 1.051 nan 8.270 nan 0.000 0.451 19 E N -0.525 119.577 120.200 -0.162 0.000 2.393 19 E HA 0.413 4.759 4.350 -0.007 0.000 0.273 19 E C -1.198 175.315 176.600 -0.145 0.000 0.918 19 E CA -0.853 55.479 56.400 -0.112 0.000 0.773 19 E CB 1.561 31.275 29.700 0.024 0.000 1.275 19 E HN 0.236 nan 8.360 nan 0.000 0.451 20 W N 0.902 122.235 121.300 0.054 0.000 2.322 20 W HA 0.430 5.089 4.660 -0.003 0.000 0.307 20 W C -0.147 176.537 176.519 0.274 0.000 1.220 20 W CA -0.444 56.972 57.345 0.118 0.000 1.210 20 W CB 0.984 30.399 29.460 -0.075 0.000 1.223 20 W HN 0.019 nan 8.180 nan 0.000 0.511 21 V N 5.033 125.339 119.914 0.653 0.000 2.735 21 V HA 0.308 4.424 4.120 -0.007 0.000 0.310 21 V C 0.121 176.486 176.094 0.452 0.000 1.061 21 V CA -1.409 61.205 62.300 0.524 0.000 0.913 21 V CB 1.672 33.763 31.823 0.447 0.000 1.005 21 V HN 0.334 nan 8.190 nan 0.000 0.428 22 L N 3.651 124.958 121.223 0.139 0.000 2.559 22 L HA -0.023 4.313 4.340 -0.007 0.000 0.274 22 L C 1.539 178.438 176.870 0.048 0.000 1.205 22 L CA 0.019 54.725 54.840 -0.223 0.000 0.907 22 L CB 0.277 42.200 42.059 -0.226 0.000 1.153 22 L HN 0.688 nan 8.230 nan 0.000 0.490 23 L N 3.438 124.676 121.223 0.026 0.000 2.043 23 L HA -0.246 4.090 4.340 -0.007 0.000 0.212 23 L C 2.583 179.553 176.870 0.168 0.000 1.075 23 L CA 2.315 57.266 54.840 0.185 0.000 0.752 23 L CB -0.496 41.604 42.059 0.068 0.000 0.891 23 L HN 0.889 nan 8.230 nan 0.000 0.432 24 S N -2.477 113.228 115.700 0.010 0.000 2.440 24 S HA -0.196 4.270 4.470 -0.007 0.000 0.238 24 S C 1.757 176.323 174.600 -0.057 0.000 1.010 24 S CA 1.427 59.617 58.200 -0.017 0.000 0.972 24 S CB -1.420 61.746 63.200 -0.056 0.000 0.774 24 S HN 0.602 nan 8.310 nan 0.000 0.501 25 T N 1.171 115.632 114.554 -0.156 0.000 2.881 25 T HA 0.038 4.384 4.350 -0.007 0.000 0.270 25 T C 0.807 175.226 174.700 -0.469 0.000 1.068 25 T CA 1.176 63.051 62.100 -0.374 0.000 1.131 25 T CB -0.478 68.014 68.868 -0.627 0.000 0.871 25 T HN 0.575 nan 8.240 nan 0.000 0.479 26 F N 0.239 120.187 119.950 -0.003 0.000 2.695 26 F HA 0.444 4.966 4.527 -0.009 0.000 0.303 26 F C 0.861 176.661 175.800 -0.000 0.000 1.091 26 F CA -0.357 57.644 58.000 0.003 0.000 1.300 26 F CB -0.076 38.930 39.000 0.010 0.000 1.071 26 F HN 0.042 nan 8.300 nan 0.000 0.578 27 L N 0.000 121.291 121.223 0.114 0.000 2.949 27 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 27 L CA 0.000 54.885 54.840 0.076 0.000 0.813 27 L CB 0.000 42.095 42.059 0.061 0.000 0.961 27 L HN 0.000 nan 8.230 nan 0.000 0.502