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 2xcf_1_C DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP K 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 1.293 110.093 108.800 -0.000 0.000 2.569 21 G HA2 0.206 4.166 3.960 -0.000 0.000 0.249 21 G HA3 0.206 4.166 3.960 -0.000 0.000 0.249 21 G C -0.193 174.707 174.900 -0.000 0.000 1.216 21 G CA -0.314 44.786 45.100 -0.000 0.000 0.845 21 G HN 0.440 8.730 8.290 -0.000 0.000 0.568 22 S N -0.919 114.781 115.700 -0.000 0.000 2.579 22 S HA 0.143 4.613 4.470 -0.000 0.000 0.275 22 S C 0.688 175.288 174.600 -0.000 0.000 1.345 22 S CA -0.623 57.577 58.200 -0.000 0.000 1.031 22 S CB 1.348 64.548 63.200 -0.000 0.000 0.892 22 S HN 0.467 8.777 8.310 -0.000 0.000 0.529 23 V N 3.064 122.978 119.914 -0.000 0.000 2.740 23 V HA 0.138 4.258 4.120 -0.000 0.000 0.303 23 V C 0.107 176.201 176.094 -0.000 0.000 1.054 23 V CA 0.091 62.391 62.300 -0.000 0.000 1.106 23 V CB 0.778 32.601 31.823 -0.000 0.000 0.957 23 V HN 0.623 8.813 8.190 -0.000 0.000 0.486 24 V N 6.054 125.968 119.914 -0.000 0.000 2.588 24 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 24 V C -0.063 176.031 176.094 -0.000 0.000 1.042 24 V CA -0.663 61.637 62.300 -0.000 0.000 0.877 24 V CB 1.970 33.794 31.823 -0.000 0.000 0.996 24 V HN 0.660 8.850 8.190 -0.000 0.000 0.425 25 I N 5.036 125.606 120.570 -0.000 0.000 2.578 25 I HA 0.029 4.199 4.170 -0.000 0.000 0.286 25 I C 1.205 177.322 176.117 -0.000 0.000 1.126 25 I CA 0.297 61.597 61.300 -0.000 0.000 1.380 25 I CB 0.998 38.998 38.000 -0.000 0.000 1.408 25 I HN 0.659 8.869 8.210 -0.000 0.000 0.532 26 V N 3.027 122.941 119.914 -0.000 0.000 3.644 26 V HA 0.557 4.677 4.120 -0.000 0.000 0.267 26 V C 0.785 176.879 176.094 -0.000 0.000 1.277 26 V CA 0.672 62.972 62.300 -0.000 0.000 1.096 26 V CB -0.278 31.545 31.823 -0.000 0.000 0.828 26 V HN 0.807 8.997 8.190 -0.000 0.000 0.446 27 G N 0.643 109.443 108.800 -0.000 0.000 2.554 27 G HA2 0.707 4.667 3.960 -0.000 0.000 0.306 27 G HA3 0.707 4.667 3.960 -0.000 0.000 0.306 27 G C -1.398 173.502 174.900 -0.000 0.000 1.320 27 G CA -0.704 44.396 45.100 -0.000 0.000 0.800 27 G HN 0.684 8.974 8.290 -0.000 0.000 0.481 28 R N -1.402 119.098 120.500 -0.000 0.000 2.739 28 R HA 0.766 5.106 4.340 -0.000 0.000 0.271 28 R C -1.686 174.614 176.300 -0.000 0.000 1.010 28 R CA -0.973 55.127 56.100 -0.000 0.000 0.897 28 R CB 1.663 31.963 30.300 -0.000 0.000 1.236 28 R HN 0.412 8.682 8.270 -0.000 0.000 0.466 29 I N 1.789 122.359 120.570 -0.000 0.000 2.406 29 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 29 I C -0.766 175.351 176.117 -0.000 0.000 0.999 29 I CA -1.278 60.022 61.300 -0.000 0.000 1.124 29 I CB 2.376 40.376 38.000 -0.000 0.000 1.289 29 I HN 0.319 8.529 8.210 -0.000 0.000 0.441 30 V N 7.328 127.242 119.914 -0.000 0.000 2.357 30 V HA 0.287 4.407 4.120 -0.000 0.000 0.284 30 V C 0.691 176.785 176.094 -0.000 0.000 1.018 30 V CA -0.282 62.018 62.300 -0.000 0.000 0.841 30 V CB 1.609 33.432 31.823 -0.000 0.000 0.991 30 V HN 0.684 8.874 8.190 -0.000 0.000 0.437 31 L N 3.135 124.358 121.223 -0.000 0.000 2.463 31 L HA 0.044 4.384 4.340 -0.000 0.000 0.219 31 L C 2.159 179.029 176.870 -0.000 0.000 1.088 31 L CA 0.790 55.630 54.840 -0.000 0.000 0.849 31 L CB 0.259 42.318 42.059 -0.000 0.000 1.012 31 L HN 0.813 9.043 8.230 -0.000 0.000 0.468 32 S N -0.631 115.069 115.700 -0.000 0.000 2.593 32 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 32 S C 1.099 175.699 174.600 -0.000 0.000 0.966 32 S CA -0.091 58.109 58.200 -0.000 0.000 0.914 32 S CB -0.382 62.818 63.200 -0.000 0.000 0.776 32 S HN 0.214 8.524 8.310 -0.000 0.000 0.523 33 G N 1.093 109.893 108.800 -0.000 0.000 2.483 33 G HA2 0.433 4.393 3.960 -0.000 0.000 0.248 33 G HA3 0.433 4.393 3.960 -0.000 0.000 0.248 33 G C -0.536 174.364 174.900 -0.000 0.000 1.248 33 G CA -0.552 44.548 45.100 -0.000 0.000 0.838 33 G HN 0.379 8.669 8.290 -0.000 0.000 0.566 34 K N 1.076 121.476 120.400 -0.000 0.000 2.295 34 K HA 0.400 4.720 4.320 -0.000 0.000 0.239 34 K C -2.248 174.352 176.600 -0.000 0.000 0.991 34 K CA -1.431 54.856 56.287 -0.000 0.000 0.845 34 K CB 1.470 33.970 32.500 -0.000 0.000 1.197 34 K HN 0.282 8.532 8.250 -0.000 0.000 0.441 35 P HA 0.057 4.477 4.420 -0.000 0.000 0.264 35 P C -1.549 175.751 177.300 -0.000 0.000 1.183 35 P CA 0.115 63.215 63.100 -0.000 0.000 0.763 35 P CB 0.657 32.357 31.700 -0.000 0.000 0.807 36 A N 2.797 125.617 122.820 -0.000 0.000 2.539 36 A HA 0.597 4.917 4.320 -0.000 0.000 0.296 36 A C -0.594 176.990 177.584 -0.000 0.000 1.073 36 A CA -0.798 51.239 52.037 -0.000 0.000 0.700 36 A CB 1.011 20.011 19.000 -0.000 0.000 1.296 36 A HN 0.488 8.638 8.150 -0.000 0.000 0.405 37 I N 1.919 122.489 120.570 -0.000 0.000 2.471 37 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 37 I C -0.172 175.945 176.117 -0.000 0.000 1.079 37 I CA 0.136 61.437 61.300 -0.000 0.000 1.398 37 I CB 0.663 38.663 38.000 -0.000 0.000 1.403 37 I HN 0.435 8.645 8.210 -0.000 0.000 0.530 38 I N 8.498 129.068 120.570 -0.000 0.000 2.517 38 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 38 I C -1.757 174.360 176.117 -0.000 0.000 1.106 38 I CA -1.492 59.808 61.300 -0.000 0.000 1.402 38 I CB -0.102 37.898 38.000 -0.000 0.000 1.399 38 I HN 0.349 8.559 8.210 -0.000 0.000 0.535 39 P HA 0.206 4.626 4.420 -0.000 0.000 0.272 39 P C -0.519 176.781 177.300 -0.000 0.000 1.223 39 P CA -0.418 62.682 63.100 -0.000 0.000 0.784 39 P CB 0.689 32.389 31.700 -0.000 0.000 0.923 40 K N 0.000 120.400 120.400 -0.000 0.000 2.780 40 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 40 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 40 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 40 K HN 0.000 8.250 8.250 -0.000 0.000 0.543