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 2oc1_1_B DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP KK 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 0.363 109.163 108.800 -0.000 0.000 2.588 21 G HA2 0.406 4.366 3.960 -0.000 0.000 0.281 21 G HA3 0.406 4.366 3.960 -0.000 0.000 0.281 21 G C -0.560 174.340 174.900 -0.000 0.000 1.236 21 G CA -0.361 44.739 45.100 -0.000 0.000 0.969 21 G HN 0.311 8.601 8.290 -0.000 0.000 0.504 22 S N -1.566 114.134 115.700 -0.000 0.000 2.616 22 S HA 0.367 4.837 4.470 -0.000 0.000 0.277 22 S C 0.175 174.775 174.600 -0.000 0.000 1.234 22 S CA -0.510 57.690 58.200 -0.000 0.000 1.028 22 S CB 1.739 64.939 63.200 -0.000 0.000 0.988 22 S HN 0.405 8.715 8.310 -0.000 0.000 0.522 23 V N 3.292 123.206 119.914 -0.000 0.000 2.508 23 V HA 0.191 4.311 4.120 -0.000 0.000 0.281 23 V C -0.071 176.023 176.094 -0.000 0.000 1.041 23 V CA -0.078 62.222 62.300 -0.000 0.000 1.016 23 V CB 0.871 32.694 31.823 -0.000 0.000 0.984 23 V HN 0.623 8.813 8.190 -0.000 0.000 0.478 24 V N 6.773 126.687 119.914 -0.000 0.000 2.513 24 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 24 V C 0.110 176.204 176.094 -0.000 0.000 1.035 24 V CA -0.664 61.636 62.300 -0.000 0.000 0.889 24 V CB 2.016 33.839 31.823 -0.000 0.000 0.988 24 V HN 0.635 8.825 8.190 -0.000 0.000 0.440 25 I N 4.785 125.355 120.570 -0.000 0.000 2.379 25 I HA 0.101 4.271 4.170 -0.000 0.000 0.290 25 I C 0.978 177.095 176.117 -0.000 0.000 1.063 25 I CA 0.131 61.431 61.300 -0.000 0.000 1.351 25 I CB 1.395 39.395 38.000 -0.000 0.000 1.410 25 I HN 0.639 8.849 8.210 -0.000 0.000 0.505 26 V N 2.945 122.859 119.914 -0.000 0.000 3.578 26 V HA 0.623 4.743 4.120 -0.000 0.000 0.290 26 V C 0.598 176.692 176.094 -0.000 0.000 1.376 26 V CA 0.421 62.721 62.300 -0.000 0.000 1.083 26 V CB -0.165 31.658 31.823 -0.000 0.000 0.911 26 V HN 0.828 9.018 8.190 -0.000 0.000 0.433 27 G N 0.723 109.523 108.800 -0.000 0.000 2.441 27 G HA2 0.619 4.579 3.960 -0.000 0.000 0.294 27 G HA3 0.619 4.579 3.960 -0.000 0.000 0.294 27 G C -1.340 173.560 174.900 -0.000 0.000 1.393 27 G CA -0.646 44.454 45.100 -0.000 0.000 0.796 27 G HN 0.691 8.981 8.290 -0.000 0.000 0.494 28 R N -1.355 119.145 120.500 -0.000 0.000 2.836 28 R HA 0.851 5.191 4.340 -0.000 0.000 0.269 28 R C -1.542 174.758 176.300 -0.000 0.000 1.010 28 R CA -1.057 55.043 56.100 -0.000 0.000 0.930 28 R CB 1.887 32.187 30.300 -0.000 0.000 1.218 28 R HN 0.437 8.707 8.270 -0.000 0.000 0.473 29 I N 1.749 122.319 120.570 -0.000 0.000 2.478 29 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 29 I C -0.972 175.145 176.117 -0.000 0.000 1.042 29 I CA -1.222 60.078 61.300 -0.000 0.000 1.067 29 I CB 2.507 40.507 38.000 -0.000 0.000 1.233 29 I HN 0.335 8.545 8.210 -0.000 0.000 0.431 30 V N 7.282 127.196 119.914 -0.000 0.000 2.328 30 V HA 0.273 4.393 4.120 -0.000 0.000 0.278 30 V C 0.798 176.892 176.094 -0.000 0.000 1.021 30 V CA -0.298 62.002 62.300 -0.000 0.000 0.838 30 V CB 1.466 33.289 31.823 -0.000 0.000 0.999 30 V HN 0.687 8.877 8.190 -0.000 0.000 0.447 31 L N 3.047 124.270 121.223 -0.000 0.000 2.375 31 L HA -0.014 4.326 4.340 -0.000 0.000 0.215 31 L C 2.334 179.204 176.870 -0.000 0.000 1.108 31 L CA 0.931 55.771 54.840 -0.000 0.000 0.830 31 L CB 0.016 42.075 42.059 -0.000 0.000 0.959 31 L HN 0.824 9.054 8.230 -0.000 0.000 0.457 32 S N -0.406 115.294 115.700 -0.000 0.000 2.603 32 S HA 0.044 4.514 4.470 -0.000 0.000 0.229 32 S C 1.201 175.801 174.600 -0.000 0.000 0.972 32 S CA 0.077 58.277 58.200 -0.000 0.000 0.935 32 S CB -0.786 62.414 63.200 -0.000 0.000 0.769 32 S HN 0.284 8.594 8.310 -0.000 0.000 0.536 33 G N 1.227 110.027 108.800 -0.000 0.000 2.527 33 G HA2 0.455 4.415 3.960 -0.000 0.000 0.248 33 G HA3 0.455 4.415 3.960 -0.000 0.000 0.248 33 G C -0.389 174.511 174.900 -0.000 0.000 1.231 33 G CA -0.429 44.671 45.100 -0.000 0.000 0.838 33 G HN 0.143 8.433 8.290 -0.000 0.000 0.570 34 K N 0.856 121.256 120.400 -0.000 0.000 2.435 34 K HA 0.382 4.702 4.320 -0.000 0.000 0.251 34 K C -2.346 174.254 176.600 -0.000 0.000 0.954 34 K CA -1.583 54.704 56.287 -0.000 0.000 0.820 34 K CB 1.763 34.264 32.500 -0.000 0.000 1.292 34 K HN 0.275 8.525 8.250 -0.000 0.000 0.436 35 P HA 0.055 4.475 4.420 -0.000 0.000 0.263 35 P C -1.344 175.956 177.300 -0.000 0.000 1.168 35 P CA 0.360 63.460 63.100 -0.000 0.000 0.759 35 P CB 0.396 32.096 31.700 -0.000 0.000 0.782 36 A N 2.903 125.723 122.820 -0.000 0.000 2.547 36 A HA 0.514 4.834 4.320 -0.000 0.000 0.297 36 A C -0.684 176.900 177.584 -0.000 0.000 1.056 36 A CA -0.711 51.326 52.037 -0.000 0.000 0.688 36 A CB 1.012 20.012 19.000 -0.000 0.000 1.282 36 A HN 0.476 8.626 8.150 -0.000 0.000 0.400 37 I N 3.094 123.664 120.570 -0.000 0.000 2.421 37 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 37 I C 0.041 176.158 176.117 -0.000 0.000 1.089 37 I CA 0.056 61.356 61.300 -0.000 0.000 1.354 37 I CB 0.367 38.367 38.000 -0.000 0.000 1.413 37 I HN 0.468 8.678 8.210 -0.000 0.000 0.513 38 I N 8.905 129.475 120.570 -0.000 0.000 2.741 38 I HA -0.008 4.162 4.170 -0.000 0.000 0.288 38 I C -1.773 174.344 176.117 -0.000 0.000 1.192 38 I CA -1.226 60.074 61.300 -0.000 0.000 1.426 38 I CB -0.313 37.688 38.000 -0.000 0.000 1.367 38 I HN 0.323 8.533 8.210 -0.000 0.000 0.563 39 P HA 0.046 4.466 4.420 -0.000 0.000 0.271 39 P C -0.565 176.735 177.300 -0.000 0.000 1.220 39 P CA -0.434 62.666 63.100 -0.000 0.000 0.768 39 P CB 0.474 32.175 31.700 -0.000 0.000 0.848 40 K N 3.800 124.200 120.400 -0.000 0.000 2.110 40 K HA 0.153 4.473 4.320 -0.000 0.000 0.260 40 K C -0.256 176.344 176.600 -0.000 0.000 1.126 40 K CA 0.269 56.556 56.287 -0.000 0.000 1.005 40 K CB -0.470 32.029 32.500 -0.000 0.000 1.336 40 K HN 0.282 8.532 8.250 -0.000 0.000 0.369 41 K N 0.000 120.400 120.400 -0.000 0.000 2.780 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 41 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 41 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 41 K HN 0.000 8.250 8.250 -0.000 0.000 0.543