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 2f9u_1_B DATA FIRST_RESID 19 DATA SEQUENCE KKGSVVIVGR IVLSGKPAII PKK 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 19 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 19 K C 0.000 176.600 176.600 -0.000 0.000 0.988 19 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 19 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 20 K N 1.638 122.038 120.400 -0.000 0.000 2.276 20 K HA 0.370 4.690 4.320 -0.000 0.000 0.283 20 K C 0.338 176.938 176.600 -0.000 0.000 1.044 20 K CA -0.221 56.066 56.287 -0.000 0.000 0.944 20 K CB 1.171 33.671 32.500 -0.000 0.000 1.012 20 K HN 0.795 9.045 8.250 -0.000 0.000 0.472 21 G N 1.427 110.227 108.800 -0.000 0.000 2.634 21 G HA2 0.094 4.054 3.960 -0.000 0.000 0.255 21 G HA3 0.094 4.054 3.960 -0.000 0.000 0.255 21 G C -0.255 174.645 174.900 -0.000 0.000 1.205 21 G CA -0.444 44.656 45.100 -0.000 0.000 0.884 21 G HN 0.480 8.770 8.290 -0.000 0.000 0.549 22 S N -1.280 114.420 115.700 -0.000 0.000 2.580 22 S HA 0.223 4.693 4.470 -0.000 0.000 0.274 22 S C 0.430 175.030 174.600 -0.000 0.000 1.329 22 S CA -0.540 57.660 58.200 -0.000 0.000 1.036 22 S CB 1.537 64.737 63.200 -0.000 0.000 0.919 22 S HN 0.423 8.733 8.310 -0.000 0.000 0.515 23 V N 3.692 123.606 119.914 -0.000 0.000 2.508 23 V HA 0.163 4.283 4.120 -0.000 0.000 0.281 23 V C 0.030 176.124 176.094 -0.000 0.000 1.041 23 V CA -0.086 62.214 62.300 -0.000 0.000 1.016 23 V CB 0.862 32.685 31.823 -0.000 0.000 0.984 23 V HN 0.621 8.811 8.190 -0.000 0.000 0.478 24 V N 6.853 126.767 119.914 -0.000 0.000 2.513 24 V HA 0.437 4.557 4.120 -0.000 0.000 0.299 24 V C 0.127 176.221 176.094 -0.000 0.000 1.035 24 V CA -0.652 61.648 62.300 -0.000 0.000 0.889 24 V CB 1.970 33.793 31.823 -0.000 0.000 0.988 24 V HN 0.636 8.826 8.190 -0.000 0.000 0.440 25 I N 5.015 125.585 120.570 -0.000 0.000 2.436 25 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 25 I C 0.795 176.912 176.117 -0.000 0.000 1.083 25 I CA 0.163 61.463 61.300 -0.000 0.000 1.372 25 I CB 1.258 39.258 38.000 -0.000 0.000 1.408 25 I HN 0.611 8.821 8.210 -0.000 0.000 0.516 26 V N 2.947 122.861 119.914 -0.000 0.000 3.176 26 V HA 0.732 4.852 4.120 -0.000 0.000 0.332 26 V C 0.417 176.511 176.094 -0.000 0.000 1.414 26 V CA 0.238 62.538 62.300 -0.000 0.000 1.133 26 V CB -0.300 31.523 31.823 -0.000 0.000 1.088 26 V HN 0.899 9.089 8.190 -0.000 0.000 0.473 27 G N 0.714 109.514 108.800 -0.000 0.000 2.317 27 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 27 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 27 G C -1.269 173.631 174.900 -0.000 0.000 1.287 27 G CA -0.489 44.611 45.100 -0.000 0.000 0.850 27 G HN 0.867 9.157 8.290 -0.000 0.000 0.515 28 R N -1.521 118.979 120.500 -0.000 0.000 2.716 28 R HA 0.774 5.114 4.340 -0.000 0.000 0.271 28 R C -1.810 174.490 176.300 -0.000 0.000 1.028 28 R CA -1.078 55.022 56.100 -0.000 0.000 0.883 28 R CB 1.269 31.569 30.300 -0.000 0.000 1.250 28 R HN 0.548 8.818 8.270 -0.000 0.000 0.465 29 I N 1.904 122.474 120.570 -0.000 0.000 2.478 29 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 29 I C -0.885 175.232 176.117 -0.000 0.000 1.042 29 I CA -1.266 60.034 61.300 -0.000 0.000 1.067 29 I CB 2.431 40.431 38.000 -0.000 0.000 1.233 29 I HN 0.326 8.536 8.210 -0.000 0.000 0.431 30 V N 7.216 127.130 119.914 -0.000 0.000 2.347 30 V HA 0.291 4.411 4.120 -0.000 0.000 0.280 30 V C 0.782 176.876 176.094 -0.000 0.000 1.021 30 V CA -0.324 61.976 62.300 -0.000 0.000 0.847 30 V CB 1.672 33.495 31.823 -0.000 0.000 0.990 30 V HN 0.687 8.877 8.190 -0.000 0.000 0.444 31 L N 2.412 123.635 121.223 -0.000 0.000 2.307 31 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 31 L C 2.180 179.050 176.870 -0.000 0.000 1.099 31 L CA 0.596 55.436 54.840 -0.000 0.000 0.816 31 L CB 0.036 42.095 42.059 -0.000 0.000 0.952 31 L HN 0.717 8.947 8.230 -0.000 0.000 0.455 32 S N 0.261 115.961 115.700 -0.000 0.000 2.547 32 S HA 0.001 4.471 4.470 -0.000 0.000 0.235 32 S C 1.187 175.787 174.600 -0.000 0.000 0.980 32 S CA 0.407 58.607 58.200 -0.000 0.000 0.941 32 S CB -0.551 62.649 63.200 -0.000 0.000 0.763 32 S HN 0.454 8.764 8.310 -0.000 0.000 0.532 33 G N 1.771 110.571 108.800 -0.000 0.000 2.442 33 G HA2 0.411 4.371 3.960 -0.000 0.000 0.249 33 G HA3 0.411 4.371 3.960 -0.000 0.000 0.249 33 G C -0.239 174.661 174.900 -0.000 0.000 1.263 33 G CA -0.367 44.733 45.100 -0.000 0.000 0.846 33 G HN 0.009 8.299 8.290 -0.000 0.000 0.555 34 K N 1.349 121.749 120.400 -0.000 0.000 2.267 34 K HA 0.431 4.751 4.320 -0.000 0.000 0.246 34 K C -2.248 174.352 176.600 -0.000 0.000 0.954 34 K CA -1.774 54.513 56.287 -0.000 0.000 0.824 34 K CB 1.435 33.935 32.500 -0.000 0.000 1.167 34 K HN 0.277 8.527 8.250 -0.000 0.000 0.431 35 P HA 0.148 4.568 4.420 -0.000 0.000 0.264 35 P C -1.261 176.039 177.300 -0.000 0.000 1.179 35 P CA 0.112 63.212 63.100 -0.000 0.000 0.763 35 P CB 0.451 32.151 31.700 -0.000 0.000 0.806 36 A N 2.477 125.297 122.820 -0.000 0.000 2.594 36 A HA 0.551 4.872 4.320 -0.000 0.000 0.295 36 A C -0.778 176.806 177.584 -0.000 0.000 1.071 36 A CA -0.754 51.283 52.037 -0.000 0.000 0.685 36 A CB 1.002 20.002 19.000 -0.000 0.000 1.285 36 A HN 0.472 8.622 8.150 -0.000 0.000 0.405 37 I N 2.466 123.036 120.570 -0.000 0.000 2.436 37 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 37 I C -0.070 176.047 176.117 -0.000 0.000 1.083 37 I CA 0.027 61.327 61.300 -0.000 0.000 1.372 37 I CB 0.475 38.475 38.000 -0.000 0.000 1.408 37 I HN 0.454 8.664 8.210 -0.000 0.000 0.516 38 I N 8.863 129.433 120.570 -0.000 0.000 2.742 38 I HA 0.007 4.177 4.170 -0.000 0.000 0.287 38 I C -1.704 174.413 176.117 -0.000 0.000 1.186 38 I CA -1.188 60.112 61.300 -0.000 0.000 1.417 38 I CB -0.297 37.703 38.000 -0.000 0.000 1.377 38 I HN 0.327 8.537 8.210 -0.000 0.000 0.556 39 P HA 0.098 4.518 4.420 -0.000 0.000 0.269 39 P C -0.874 176.426 177.300 -0.000 0.000 1.217 39 P CA -0.161 62.939 63.100 -0.000 0.000 0.783 39 P CB 0.497 32.197 31.700 -0.000 0.000 0.898 40 K N 2.250 122.650 120.400 -0.000 0.000 2.159 40 K HA 0.549 4.869 4.320 -0.000 0.000 0.266 40 K C -0.349 176.251 176.600 -0.000 0.000 0.975 40 K CA -0.601 55.686 56.287 -0.000 0.000 0.865 40 K CB 1.220 33.720 32.500 -0.000 0.000 1.087 40 K HN 0.354 8.604 8.250 -0.000 0.000 0.446 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