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 1u6u_1_A DATA FIRST_RESID 312 DATA SEQUENCE KSIRIQRGPG RAFVTIG 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 312 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 312 K C 0.000 176.600 176.600 0.000 0.000 0.988 312 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 312 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 313 S N 5.272 120.974 115.700 0.002 0.000 2.609 313 S HA 0.190 4.662 4.470 0.004 0.000 0.250 313 S C -1.885 172.720 174.600 0.008 0.000 1.112 313 S CA 0.193 58.396 58.200 0.005 0.000 1.102 313 S CB 1.355 64.559 63.200 0.006 0.000 1.124 313 S HN 0.274 8.586 8.310 0.003 0.000 0.460 314 I N 1.820 122.395 120.570 0.008 0.000 2.783 314 I HA 0.442 4.622 4.170 0.016 0.000 0.312 314 I C -0.437 175.696 176.117 0.026 0.000 0.988 314 I CA -2.034 59.274 61.300 0.013 0.000 1.182 314 I CB 0.553 38.553 38.000 0.001 0.000 1.368 314 I HN 0.158 8.370 8.210 0.004 0.000 0.511 315 R N 4.756 125.283 120.500 0.045 0.000 2.585 315 R HA 0.345 4.716 4.340 0.052 0.000 0.278 315 R C -2.079 174.291 176.300 0.116 0.000 1.663 315 R CA -0.732 55.405 56.100 0.062 0.000 1.592 315 R CB 0.689 31.019 30.300 0.050 0.000 1.200 315 R HN 0.412 8.609 8.270 0.048 0.102 0.611 316 I N -0.017 120.633 120.570 0.133 0.000 2.406 316 I HA 0.413 4.859 4.170 0.460 0.000 0.290 316 I C -0.666 175.611 176.117 0.268 0.000 0.999 316 I CA -1.454 60.019 61.300 0.287 0.000 1.124 316 I CB 1.633 39.696 38.000 0.105 0.000 1.289 316 I HN -0.073 8.187 8.210 0.083 0.000 0.441 317 Q N 5.186 125.185 119.800 0.331 0.000 2.423 317 Q HA 0.260 4.703 4.340 0.171 0.000 0.278 317 Q C -1.904 174.205 176.000 0.182 0.000 1.097 317 Q CA -1.141 54.775 55.803 0.188 0.000 0.809 317 Q CB 3.909 32.690 28.738 0.072 0.000 1.391 317 Q HN 0.067 8.569 8.270 0.387 0.000 0.428 318 R N -0.918 119.660 120.500 0.131 0.000 2.514 318 R HA 0.267 4.639 4.340 0.054 0.000 0.301 318 R C -0.472 175.839 176.300 0.018 0.000 0.962 318 R CA -1.079 55.074 56.100 0.089 0.000 0.882 318 R CB 1.165 31.545 30.300 0.132 0.000 1.143 318 R HN 0.316 8.652 8.270 0.109 0.000 0.452 319 G N 0.644 109.433 108.800 -0.019 0.000 2.358 319 G HA2 -0.015 3.940 3.960 -0.008 0.000 0.303 319 G HA3 -0.015 3.933 3.960 -0.020 0.000 0.303 319 G C -3.387 171.487 174.900 -0.044 0.000 1.537 319 G CA -0.351 44.736 45.100 -0.022 0.000 0.928 319 G HN -0.048 8.218 8.290 -0.040 0.000 0.656 320 P HA -0.211 4.188 4.420 -0.035 0.000 0.250 320 P C -0.187 177.085 177.300 -0.047 0.000 1.198 320 P CA 1.034 64.113 63.100 -0.035 0.000 1.118 320 P CB -1.072 30.615 31.700 -0.022 0.000 1.208 321 G N 3.649 112.409 108.800 -0.067 0.000 2.215 321 G HA2 -0.359 3.554 3.960 -0.078 0.000 0.198 321 G HA3 -0.359 3.567 3.960 -0.057 0.000 0.198 321 G C -0.991 173.848 174.900 -0.102 0.000 1.047 321 G CA -0.434 44.621 45.100 -0.075 0.000 0.747 321 G HN 0.019 8.264 8.290 -0.074 0.000 0.495 322 R N 0.253 120.661 120.500 -0.154 0.000 2.460 322 R HA 0.337 4.590 4.340 -0.145 0.000 0.303 322 R C -1.251 174.833 176.300 -0.361 0.000 0.968 322 R CA -1.294 54.681 56.100 -0.207 0.000 0.889 322 R CB 1.485 31.671 30.300 -0.191 0.000 1.123 322 R HN -0.269 7.906 8.270 -0.159 0.000 0.455 323 A N 2.784 125.425 122.820 -0.299 0.000 2.320 323 A HA 0.308 4.366 4.320 -0.436 0.000 0.334 323 A C -1.364 176.044 177.584 -0.293 0.000 1.147 323 A CA -0.818 51.026 52.037 -0.322 0.000 0.820 323 A CB 2.010 20.930 19.000 -0.134 0.000 1.218 323 A HN 0.178 8.214 8.150 -0.189 0.000 0.482 324 F N 0.087 120.037 119.950 -0.000 0.000 2.385 324 F HA 0.239 4.766 4.527 -0.000 0.000 0.360 324 F C -0.366 175.434 175.800 -0.000 0.000 1.122 324 F CA -1.903 56.097 58.000 -0.000 0.000 1.090 324 F CB 0.581 39.581 39.000 -0.000 0.000 1.150 324 F HN 0.110 8.333 8.300 -0.129 0.000 0.472 325 V N 4.412 124.442 119.914 0.194 0.000 2.960 325 V HA 0.462 4.638 4.120 0.094 0.000 0.315 325 V C -1.036 175.105 176.094 0.078 0.000 1.087 325 V CA -1.983 60.379 62.300 0.104 0.000 0.982 325 V CB 3.685 35.547 31.823 0.065 0.000 1.039 325 V HN 0.709 8.935 8.190 0.217 0.095 0.437 326 T N -0.247 114.337 114.554 0.049 0.000 2.971 326 T HA 0.273 4.640 4.350 0.029 0.000 0.304 326 T C -1.482 173.231 174.700 0.022 0.000 1.038 326 T CA -1.407 60.711 62.100 0.030 0.000 1.007 326 T CB 1.996 70.876 68.868 0.020 0.000 1.055 326 T HN -0.050 8.218 8.240 0.046 0.000 0.451 327 I N 4.355 124.935 120.570 0.016 0.000 2.608 327 I HA 0.371 4.548 4.170 0.013 0.000 0.295 327 I C -1.645 174.477 176.117 0.008 0.000 1.049 327 I CA -0.614 60.693 61.300 0.012 0.000 1.063 327 I CB 3.136 41.143 38.000 0.013 0.000 1.248 327 I HN 0.305 8.524 8.210 0.016 0.000 0.424 328 G N 0.000 108.804 108.800 0.007 0.000 0.000 328 G HA2 0.000 nan 3.960 nan 0.000 0.000 328 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 328 G CA 0.000 45.102 45.100 0.004 0.000 0.000 328 G HN 0.000 8.294 8.290 0.007 0.000 0.000