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 1o9k_1_P DATA FIRST_RESID 409 DATA SEQUENCE LDYHFGLEEG EGIRDLFD 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 409 L HA 0.000 nan 4.340 nan 0.000 0.249 409 L C 0.000 176.982 176.870 0.187 0.000 1.165 409 L CA 0.000 54.957 54.840 0.195 0.000 0.813 409 L CB 0.000 42.169 42.059 0.184 0.000 0.961 410 D N -0.650 119.857 120.400 0.180 0.000 3.077 410 D HA -0.259 4.381 4.640 0.000 0.000 0.212 410 D C -0.833 175.566 176.300 0.165 0.000 1.125 410 D CA 1.368 55.451 54.000 0.138 0.000 0.970 410 D CB -0.576 40.282 40.800 0.097 0.000 1.110 410 D HN 0.518 nan 8.370 nan 0.000 0.419 411 Y N 1.042 121.379 120.300 0.061 0.000 2.360 411 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 411 Y C -0.180 175.690 175.900 -0.049 0.000 1.039 411 Y CA -1.012 57.051 58.100 -0.062 0.000 1.109 411 Y CB 0.971 39.302 38.460 -0.215 0.000 1.201 411 Y HN 0.031 nan 8.280 nan 0.000 0.458 412 H N 6.327 124.923 119.070 -0.791 0.000 2.934 412 H HA 0.252 4.808 4.556 0.000 0.000 0.273 412 H C -1.698 173.224 175.328 -0.675 0.000 1.121 412 H CA -0.566 55.167 56.048 -0.525 0.000 1.451 412 H CB -0.486 29.046 29.762 -0.383 0.000 1.469 412 H HN 0.528 nan 8.280 nan 0.000 0.476 413 F N 3.886 123.599 119.950 -0.396 0.000 2.375 413 F HA 0.256 4.783 4.527 0.000 0.000 0.362 413 F C 1.545 177.055 175.800 -0.483 0.000 1.129 413 F CA 0.086 57.906 58.000 -0.300 0.000 1.154 413 F CB 1.602 40.581 39.000 -0.036 0.000 1.205 413 F HN 0.801 nan 8.300 nan 0.000 0.513 414 G N 4.124 112.664 108.800 -0.433 0.000 2.683 414 G HA2 0.084 4.044 3.960 0.000 0.000 0.213 414 G HA3 0.084 4.044 3.960 0.000 0.000 0.213 414 G C 0.619 175.470 174.900 -0.082 0.000 1.142 414 G CA -0.158 44.742 45.100 -0.333 0.000 0.793 414 G HN 0.393 nan 8.290 nan 0.000 0.534 415 L N 1.199 122.415 121.223 -0.010 0.000 2.426 415 L HA 0.257 4.597 4.340 0.000 0.000 0.271 415 L C 0.207 177.093 176.870 0.026 0.000 1.169 415 L CA -0.061 54.794 54.840 0.024 0.000 0.836 415 L CB 0.874 42.970 42.059 0.060 0.000 1.112 415 L HN 0.205 nan 8.230 nan 0.000 0.465 416 E N 1.692 121.903 120.200 0.017 0.000 2.227 416 E HA 0.139 4.489 4.350 0.000 0.000 0.268 416 E C 0.317 176.922 176.600 0.009 0.000 0.990 416 E CA -0.691 55.717 56.400 0.013 0.000 0.856 416 E CB 1.417 31.124 29.700 0.012 0.000 1.159 416 E HN 0.518 nan 8.360 nan 0.000 0.401 417 E N 1.257 121.459 120.200 0.003 0.000 2.136 417 E HA -0.212 4.138 4.350 0.000 0.000 0.202 417 E C 1.555 178.158 176.600 0.004 0.000 1.019 417 E CA 1.352 57.751 56.400 -0.001 0.000 0.819 417 E CB -0.165 29.532 29.700 -0.006 0.000 0.739 417 E HN 0.710 nan 8.360 nan 0.000 0.458 418 G N 0.630 109.434 108.800 0.006 0.000 3.061 418 G HA2 -0.075 3.885 3.960 0.000 0.000 0.208 418 G HA3 -0.075 3.885 3.960 0.000 0.000 0.208 418 G C 0.059 174.965 174.900 0.011 0.000 1.175 418 G CA -0.021 45.084 45.100 0.008 0.000 0.812 418 G HN 0.115 nan 8.290 nan 0.000 0.523 419 E N -0.959 119.250 120.200 0.014 0.000 2.238 419 E HA 0.614 4.964 4.350 0.000 0.000 0.267 419 E C -0.115 176.502 176.600 0.028 0.000 0.887 419 E CA -0.607 55.805 56.400 0.019 0.000 0.769 419 E CB 2.186 31.896 29.700 0.016 0.000 1.187 419 E HN 0.163 nan 8.360 nan 0.000 0.416 420 G N 0.969 109.791 108.800 0.036 0.000 2.692 420 G HA2 0.251 4.211 3.960 0.000 0.000 0.291 420 G HA3 0.251 4.211 3.960 0.000 0.000 0.291 420 G C 0.158 175.099 174.900 0.069 0.000 1.423 420 G CA -0.763 44.367 45.100 0.049 0.000 0.843 420 G HN 0.565 nan 8.290 nan 0.000 0.486 421 I N 0.242 120.867 120.570 0.090 0.000 2.290 421 I HA -0.204 3.966 4.170 0.000 0.000 0.253 421 I C 2.454 178.688 176.117 0.195 0.000 1.112 421 I CA 1.809 63.195 61.300 0.145 0.000 1.377 421 I CB 0.084 38.167 38.000 0.140 0.000 1.060 421 I HN 0.586 nan 8.210 nan 0.000 0.428 422 R N 0.475 121.054 120.500 0.132 0.000 2.148 422 R HA -0.135 4.205 4.340 0.000 0.000 0.227 422 R C 1.324 177.703 176.300 0.131 0.000 1.103 422 R CA 1.702 57.883 56.100 0.135 0.000 0.983 422 R CB -0.571 29.775 30.300 0.076 0.000 0.874 422 R HN 0.459 nan 8.270 nan 0.000 0.451 423 D N 0.645 121.096 120.400 0.086 0.000 2.277 423 D HA -0.075 4.565 4.640 0.000 0.000 0.208 423 D C 1.950 178.260 176.300 0.016 0.000 0.962 423 D CA 0.452 54.481 54.000 0.048 0.000 0.865 423 D CB -0.003 40.812 40.800 0.025 0.000 0.939 423 D HN 0.276 nan 8.370 nan 0.000 0.510 424 L N -0.606 120.618 121.223 0.003 0.000 2.201 424 L HA -0.054 4.286 4.340 0.000 0.000 0.212 424 L C 0.587 177.219 176.870 -0.396 0.000 1.105 424 L CA 0.792 55.513 54.840 -0.199 0.000 0.775 424 L CB -0.110 41.794 42.059 -0.258 0.000 0.913 424 L HN -0.090 nan 8.230 nan 0.000 0.440 425 F N -0.600 119.354 119.950 0.008 0.000 2.530 425 F HA 0.344 4.871 4.527 0.000 0.000 0.318 425 F C -0.068 175.736 175.800 0.006 0.000 1.356 425 F CA -0.763 57.241 58.000 0.007 0.000 1.135 425 F CB 0.214 39.218 39.000 0.006 0.000 1.315 425 F HN -0.138 nan 8.300 nan 0.000 0.549 426 D N 0.000 120.463 120.400 0.105 0.000 0.000 426 D HA 0.000 4.640 4.640 0.000 0.000 0.000 426 D CA 0.000 54.045 54.000 0.075 0.000 0.000 426 D CB 0.000 40.836 40.800 0.060 0.000 0.000 426 D HN 0.000 nan 8.370 nan 0.000 0.000