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_Q 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 0.000 176.969 176.870 0.165 0.000 1.165 409 L CA 0.000 54.944 54.840 0.173 0.000 0.813 409 L CB 0.000 42.221 42.059 0.271 0.000 0.961 410 D N 0.428 120.921 120.400 0.154 0.000 2.911 410 D HA -0.344 4.296 4.640 0.000 0.000 0.201 410 D C 0.303 176.670 176.300 0.112 0.000 1.109 410 D CA 1.792 55.861 54.000 0.115 0.000 0.986 410 D CB -1.000 39.846 40.800 0.076 0.000 1.078 410 D HN 0.579 nan 8.370 nan 0.000 0.384 411 Y N 1.105 121.381 120.300 -0.040 0.000 2.597 411 Y HA 0.257 4.807 4.550 0.000 0.000 0.336 411 Y C 0.165 175.955 175.900 -0.182 0.000 1.216 411 Y CA 0.069 58.052 58.100 -0.195 0.000 1.463 411 Y CB 0.410 38.609 38.460 -0.435 0.000 1.303 411 Y HN 0.189 nan 8.280 nan 0.000 0.576 412 H N 6.895 125.436 119.070 -0.882 0.000 2.911 412 H HA 0.227 4.783 4.556 0.000 0.000 0.273 412 H C -1.559 173.312 175.328 -0.762 0.000 1.157 412 H CA -0.838 54.852 56.048 -0.596 0.000 1.402 412 H CB -0.910 28.609 29.762 -0.405 0.000 1.463 412 H HN 0.517 nan 8.280 nan 0.000 0.475 413 F N 4.010 123.714 119.950 -0.410 0.000 2.438 413 F HA 0.229 4.756 4.527 0.000 0.000 0.360 413 F C 1.617 177.155 175.800 -0.437 0.000 1.118 413 F CA 0.375 58.199 58.000 -0.295 0.000 1.164 413 F CB 1.415 40.404 39.000 -0.018 0.000 1.131 413 F HN 0.790 nan 8.300 nan 0.000 0.527 414 G N 4.411 112.989 108.800 -0.369 0.000 2.426 414 G HA2 0.020 3.981 3.960 0.000 0.000 0.214 414 G HA3 0.020 3.981 3.960 0.000 0.000 0.214 414 G C 0.712 175.573 174.900 -0.065 0.000 1.156 414 G CA -0.199 44.716 45.100 -0.308 0.000 0.802 414 G HN 0.387 nan 8.290 nan 0.000 0.534 415 L N 1.083 122.306 121.223 -0.000 0.000 2.483 415 L HA 0.193 4.533 4.340 0.000 0.000 0.276 415 L C 0.789 177.676 176.870 0.028 0.000 1.213 415 L CA -0.230 54.626 54.840 0.027 0.000 0.843 415 L CB 0.611 42.703 42.059 0.055 0.000 1.107 415 L HN 0.259 nan 8.230 nan 0.000 0.487 416 E N 1.009 121.220 120.200 0.019 0.000 4.138 416 E HA 0.113 4.463 4.350 0.000 0.000 0.369 416 E C 0.366 176.968 176.600 0.004 0.000 0.995 416 E CA -0.503 55.905 56.400 0.013 0.000 2.264 416 E CB 0.372 30.079 29.700 0.012 0.000 1.876 416 E HN 0.520 nan 8.360 nan 0.000 0.697 417 E N -0.413 119.786 120.200 -0.001 0.000 2.481 417 E HA 0.115 4.465 4.350 0.000 0.000 0.198 417 E C 0.520 177.119 176.600 -0.001 0.000 1.027 417 E CA 0.069 56.465 56.400 -0.007 0.000 0.900 417 E CB 0.912 30.605 29.700 -0.012 0.000 0.993 417 E HN 0.510 nan 8.360 nan 0.000 0.482 418 G N 1.309 110.112 108.800 0.004 0.000 3.690 418 G HA2 0.127 4.087 3.960 0.000 0.000 0.283 418 G HA3 0.127 4.087 3.960 0.000 0.000 0.283 418 G C -0.019 174.888 174.900 0.011 0.000 1.057 418 G CA -0.149 44.955 45.100 0.007 0.000 0.821 418 G HN -0.033 nan 8.290 nan 0.000 0.526 419 E N -0.893 119.315 120.200 0.014 0.000 2.340 419 E HA 0.639 4.989 4.350 0.000 0.000 0.273 419 E C -0.358 176.260 176.600 0.029 0.000 0.891 419 E CA -0.840 55.573 56.400 0.021 0.000 0.757 419 E CB 2.537 32.250 29.700 0.020 0.000 1.231 419 E HN 0.194 nan 8.360 nan 0.000 0.439 420 G N 0.480 109.304 108.800 0.040 0.000 2.708 420 G HA2 0.313 4.273 3.960 0.000 0.000 0.289 420 G HA3 0.313 4.273 3.960 0.000 0.000 0.289 420 G C -0.020 174.927 174.900 0.078 0.000 1.416 420 G CA -0.728 44.403 45.100 0.052 0.000 0.829 420 G HN 0.548 nan 8.290 nan 0.000 0.480 421 I N 0.025 120.654 120.570 0.098 0.000 2.335 421 I HA -0.062 4.108 4.170 0.000 0.000 0.251 421 I C 2.446 178.690 176.117 0.211 0.000 1.129 421 I CA 1.357 62.755 61.300 0.164 0.000 1.402 421 I CB 0.035 38.125 38.000 0.151 0.000 1.069 421 I HN 0.515 nan 8.210 nan 0.000 0.424 422 R N 0.724 121.301 120.500 0.129 0.000 2.193 422 R HA -0.171 4.169 4.340 0.000 0.000 0.229 422 R C 1.200 177.577 176.300 0.128 0.000 1.110 422 R CA 1.854 58.025 56.100 0.118 0.000 0.988 422 R CB -0.674 29.663 30.300 0.062 0.000 0.871 422 R HN 0.466 nan 8.270 nan 0.000 0.458 423 D N 0.282 120.742 120.400 0.101 0.000 2.271 423 D HA -0.045 4.595 4.640 0.000 0.000 0.206 423 D C 2.008 178.335 176.300 0.046 0.000 0.967 423 D CA 0.426 54.464 54.000 0.065 0.000 0.867 423 D CB -0.053 40.770 40.800 0.037 0.000 0.960 423 D HN 0.249 nan 8.370 nan 0.000 0.509 424 L N -0.436 120.818 121.223 0.051 0.000 2.201 424 L HA -0.075 4.265 4.340 0.000 0.000 0.212 424 L C 0.846 177.530 176.870 -0.310 0.000 1.105 424 L CA 0.854 55.617 54.840 -0.128 0.000 0.775 424 L CB -0.166 41.791 42.059 -0.170 0.000 0.913 424 L HN -0.075 nan 8.230 nan 0.000 0.440 425 F N -0.998 118.957 119.950 0.008 0.000 2.908 425 F HA 0.275 4.802 4.527 0.000 0.000 0.328 425 F C 0.303 176.107 175.800 0.006 0.000 1.211 425 F CA -0.853 57.152 58.000 0.007 0.000 1.291 425 F CB -0.073 38.931 39.000 0.007 0.000 0.962 425 F HN -0.088 nan 8.300 nan 0.000 0.505 426 D N 0.000 120.468 120.400 0.114 0.000 0.000 426 D HA 0.000 4.640 4.640 0.000 0.000 0.000 426 D CA 0.000 54.047 54.000 0.078 0.000 0.000 426 D CB 0.000 40.839 40.800 0.066 0.000 0.000 426 D HN 0.000 nan 8.370 nan 0.000 0.000