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 3izr_1_p DATA FIRST_RESID 13 DATA SEQUENCE YNQDKMICRK CYARLHPRAV NCRKKKCGHS NQLRPKKKIK N 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 13 Y HA 0.000 nan 4.550 nan 0.000 0.201 13 Y C 0.000 175.889 175.900 -0.018 0.000 1.272 13 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 13 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 14 N N 1.040 119.875 118.700 0.225 0.000 2.290 14 N HA -0.031 4.709 4.740 -0.000 0.000 0.179 14 N C -0.424 175.086 175.510 0.000 0.000 1.016 14 N CA 0.311 53.408 53.050 0.080 0.000 0.871 14 N CB 0.239 38.761 38.487 0.058 0.000 0.987 14 N HN 0.501 nan 8.380 nan 0.000 0.431 15 Q N 1.465 121.214 119.800 -0.086 0.000 2.289 15 Q HA -0.007 4.333 4.340 -0.000 0.000 0.273 15 Q C -0.744 175.156 176.000 -0.166 0.000 1.029 15 Q CA 0.294 55.984 55.803 -0.190 0.000 0.896 15 Q CB 1.127 29.646 28.738 -0.365 0.000 1.182 15 Q HN 0.227 nan 8.270 nan 0.000 0.385 16 D N 1.641 121.980 120.400 -0.102 0.000 2.539 16 D HA 0.177 4.817 4.640 -0.000 0.000 0.280 16 D C -0.355 175.873 176.300 -0.120 0.000 1.208 16 D CA -0.421 53.531 54.000 -0.080 0.000 1.088 16 D CB 0.915 41.702 40.800 -0.022 0.000 1.149 16 D HN 0.094 nan 8.370 nan 0.000 0.596 17 K N 0.174 120.531 120.400 -0.072 0.000 2.126 17 K HA 0.314 4.634 4.320 -0.000 0.000 0.257 17 K C -0.118 176.454 176.600 -0.047 0.000 1.007 17 K CA -0.204 56.046 56.287 -0.061 0.000 0.928 17 K CB 0.564 33.063 32.500 -0.002 0.000 1.013 17 K HN 0.471 nan 8.250 nan 0.000 0.473 18 M N 2.288 121.864 119.600 -0.039 0.000 2.268 18 M HA 0.418 4.898 4.480 -0.000 0.000 0.344 18 M C -0.190 176.108 176.300 -0.004 0.000 1.106 18 M CA -0.407 54.876 55.300 -0.028 0.000 1.010 18 M CB 1.010 33.585 32.600 -0.041 0.000 1.649 18 M HN 0.287 nan 8.290 nan 0.000 0.443 19 I N 1.981 122.555 120.570 0.007 0.000 2.406 19 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 19 I C -0.241 175.893 176.117 0.028 0.000 0.999 19 I CA -0.771 60.548 61.300 0.032 0.000 1.124 19 I CB 1.792 39.823 38.000 0.051 0.000 1.289 19 I HN 0.726 nan 8.210 nan 0.000 0.441 20 C N 6.866 126.175 119.300 0.015 0.000 2.648 20 C HA 0.077 4.537 4.460 -0.000 0.000 0.415 20 C C 2.128 177.066 174.990 -0.086 0.000 1.366 20 C CA -0.188 58.807 59.018 -0.037 0.000 1.756 20 C CB 0.026 27.730 27.740 -0.060 0.000 2.549 20 C HN 0.895 nan 8.230 nan 0.000 0.597 21 R N 3.188 123.614 120.500 -0.123 0.000 2.092 21 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 21 R C 2.174 178.097 176.300 -0.629 0.000 1.119 21 R CA 1.347 57.311 56.100 -0.228 0.000 0.970 21 R CB -0.205 30.046 30.300 -0.082 0.000 0.864 21 R HN 0.734 nan 8.270 nan 0.000 0.440 22 K N 0.233 120.375 120.400 -0.430 0.000 1.967 22 K HA -0.086 4.234 4.320 -0.000 0.000 0.212 22 K C 2.068 178.299 176.600 -0.615 0.000 1.044 22 K CA 1.646 57.643 56.287 -0.485 0.000 0.942 22 K CB -0.567 31.799 32.500 -0.224 0.000 0.726 22 K HN 0.223 nan 8.250 nan 0.000 0.440 23 C N -0.672 118.427 119.300 -0.335 0.000 2.450 23 C HA -0.016 4.444 4.460 -0.000 0.000 0.279 23 C C 0.423 175.416 174.990 0.005 0.000 1.335 23 C CA 0.193 59.130 59.018 -0.135 0.000 1.749 23 C CB -1.040 26.669 27.740 -0.051 0.000 1.963 23 C HN 0.615 nan 8.230 nan 0.000 0.501 24 Y N -1.380 118.918 120.300 -0.003 0.000 4.644 24 Y HA -0.195 4.355 4.550 -0.000 0.000 0.241 24 Y C 0.568 176.466 175.900 -0.002 0.000 1.077 24 Y CA 0.281 58.379 58.100 -0.003 0.000 2.080 24 Y CB -2.206 36.252 38.460 -0.002 0.000 1.613 24 Y HN 0.385 nan 8.280 nan 0.000 0.686 25 A N 1.290 124.165 122.820 0.092 0.000 2.290 25 A HA 0.796 5.116 4.320 -0.000 0.000 0.310 25 A C 0.407 178.016 177.584 0.042 0.000 1.202 25 A CA -0.822 51.251 52.037 0.060 0.000 0.837 25 A CB 0.568 19.591 19.000 0.039 0.000 1.139 25 A HN 0.321 nan 8.150 nan 0.000 0.509 26 R N 1.487 122.012 120.500 0.042 0.000 2.265 26 R HA 0.661 5.001 4.340 -0.000 0.000 0.314 26 R C -1.375 174.948 176.300 0.038 0.000 1.053 26 R CA -0.297 55.826 56.100 0.037 0.000 0.931 26 R CB 0.437 30.760 30.300 0.039 0.000 1.024 26 R HN 0.451 nan 8.270 nan 0.000 0.457 27 L N 3.711 124.959 121.223 0.041 0.000 2.440 27 L HA 0.271 4.611 4.340 -0.000 0.000 0.261 27 L C -0.639 176.288 176.870 0.096 0.000 1.382 27 L CA -0.170 54.705 54.840 0.059 0.000 0.871 27 L CB 0.345 42.422 42.059 0.030 0.000 1.052 27 L HN 0.887 nan 8.230 nan 0.000 0.509 28 H N 1.146 120.200 119.070 -0.027 0.000 4.576 28 H HA -0.171 4.385 4.556 -0.000 0.000 0.248 28 H C -2.212 173.080 175.328 -0.060 0.000 0.567 28 H CA 0.434 56.458 56.048 -0.039 0.000 0.781 28 H CB -0.063 29.678 29.762 -0.035 0.000 0.961 28 H HN 0.283 nan 8.280 nan 0.000 0.393 29 P HA 0.051 nan 4.420 nan 0.000 0.236 29 P C 1.110 178.296 177.300 -0.191 0.000 1.174 29 P CA 0.616 63.507 63.100 -0.348 0.000 0.840 29 P CB 0.330 31.761 31.700 -0.447 0.000 0.947 30 R N 0.802 121.270 120.500 -0.053 0.000 2.119 30 R HA 0.171 4.511 4.340 -0.000 0.000 0.222 30 R C 1.341 177.712 176.300 0.118 0.000 1.088 30 R CA 0.348 56.533 56.100 0.143 0.000 0.984 30 R CB -1.405 29.040 30.300 0.242 0.000 0.884 30 R HN 0.099 nan 8.270 nan 0.000 0.447 31 A N 1.197 124.105 122.820 0.148 0.000 2.520 31 A HA 0.164 4.484 4.320 -0.000 0.000 0.245 31 A C 1.572 179.165 177.584 0.015 0.000 1.072 31 A CA -0.118 51.958 52.037 0.066 0.000 0.761 31 A CB 0.522 19.559 19.000 0.063 0.000 1.004 31 A HN 0.005 nan 8.150 nan 0.000 0.499 32 V N 2.585 122.496 119.914 -0.005 0.000 2.548 32 V HA -0.052 4.068 4.120 -0.000 0.000 0.249 32 V C 0.960 176.975 176.094 -0.133 0.000 1.055 32 V CA 1.800 64.067 62.300 -0.055 0.000 1.065 32 V CB -1.407 30.401 31.823 -0.025 0.000 0.681 32 V HN 1.026 nan 8.190 nan 0.000 0.462 33 N N -1.614 117.017 118.700 -0.114 0.000 2.647 33 N HA 0.195 4.935 4.740 -0.000 0.000 0.266 33 N C -1.104 174.365 175.510 -0.068 0.000 1.373 33 N CA -0.560 52.395 53.050 -0.158 0.000 0.807 33 N CB 1.595 39.971 38.487 -0.185 0.000 1.513 33 N HN 0.046 nan 8.380 nan 0.000 0.505 34 C N 0.449 119.713 119.300 -0.060 0.000 2.539 34 C HA 0.612 5.072 4.460 -0.000 0.000 0.392 34 C C 1.016 175.999 174.990 -0.012 0.000 1.269 34 C CA -0.368 58.633 59.018 -0.029 0.000 2.250 34 C CB -0.508 27.212 27.740 -0.033 0.000 2.584 34 C HN 0.913 nan 8.230 nan 0.000 0.589 35 R N 2.495 122.994 120.500 -0.001 0.000 2.772 35 R HA 0.339 4.679 4.340 -0.000 0.000 0.358 35 R C 0.637 176.940 176.300 0.004 0.000 1.143 35 R CA -0.417 55.686 56.100 0.005 0.000 1.153 35 R CB -0.206 30.099 30.300 0.009 0.000 1.329 35 R HN 0.523 nan 8.270 nan 0.000 0.615 36 K N 1.634 122.035 120.400 0.003 0.000 2.097 36 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 36 K C -0.030 176.574 176.600 0.007 0.000 1.049 36 K CA 1.352 57.644 56.287 0.007 0.000 0.933 36 K CB 0.183 32.691 32.500 0.014 0.000 0.717 36 K HN 0.357 nan 8.250 nan 0.000 0.442 37 K N -0.788 119.614 120.400 0.003 0.000 2.664 37 K HA 0.075 4.395 4.320 -0.000 0.000 0.298 37 K C -1.076 175.525 176.600 0.001 0.000 1.152 37 K CA -0.215 56.074 56.287 0.004 0.000 1.038 37 K CB 0.550 33.053 32.500 0.004 0.000 1.342 37 K HN -0.094 nan 8.250 nan 0.000 0.496 38 K N 0.951 121.353 120.400 0.004 0.000 3.274 38 K HA -0.241 4.079 4.320 -0.000 0.000 0.305 38 K C 0.894 177.497 176.600 0.005 0.000 1.225 38 K CA 1.189 57.479 56.287 0.005 0.000 0.904 38 K CB -2.272 30.230 32.500 0.004 0.000 1.227 38 K HN 0.723 nan 8.250 nan 0.000 0.453 39 C N 0.260 119.561 119.300 0.000 0.000 2.429 39 C HA 0.089 4.549 4.460 -0.000 0.000 0.277 39 C C 1.595 176.592 174.990 0.011 0.000 1.262 39 C CA 1.273 60.286 59.018 -0.007 0.000 1.733 39 C CB -1.566 26.162 27.740 -0.021 0.000 2.010 39 C HN 0.938 nan 8.230 nan 0.000 0.483 40 G N 0.932 109.749 108.800 0.028 0.000 2.325 40 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.274 40 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.274 40 G C 0.319 175.292 174.900 0.120 0.000 0.921 40 G CA 1.038 46.173 45.100 0.059 0.000 1.340 40 G HN 1.037 nan 8.290 nan 0.000 0.447 41 H N -1.286 117.777 119.070 -0.012 0.000 2.741 41 H HA -0.253 4.303 4.556 -0.000 0.000 0.305 41 H C 1.842 177.161 175.328 -0.015 0.000 1.169 41 H CA 1.546 57.587 56.048 -0.012 0.000 1.144 41 H CB -1.057 28.699 29.762 -0.009 0.000 1.397 41 H HN 0.796 nan 8.280 nan 0.000 0.409 42 S N 0.337 116.060 115.700 0.038 0.000 2.481 42 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 42 S C 1.405 175.973 174.600 -0.054 0.000 0.996 42 S CA 1.217 59.416 58.200 -0.001 0.000 0.942 42 S CB -0.025 63.163 63.200 -0.021 0.000 0.768 42 S HN 0.741 nan 8.310 nan 0.000 0.520 43 N N 0.793 119.413 118.700 -0.133 0.000 2.713 43 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 43 N C -0.171 175.278 175.510 -0.102 0.000 1.117 43 N CA 1.250 54.198 53.050 -0.171 0.000 0.770 43 N CB -1.573 36.757 38.487 -0.261 0.000 1.137 43 N HN 0.796 nan 8.380 nan 0.000 0.566 44 Q N 0.768 120.519 119.800 -0.083 0.000 2.730 44 Q HA 0.561 4.901 4.340 -0.000 0.000 0.244 44 Q C -1.069 174.889 176.000 -0.070 0.000 1.176 44 Q CA -0.359 55.401 55.803 -0.071 0.000 1.024 44 Q CB 0.150 28.842 28.738 -0.077 0.000 1.215 44 Q HN 0.388 nan 8.270 nan 0.000 0.542 45 L N 3.020 124.208 121.223 -0.059 0.000 2.401 45 L HA 0.668 5.008 4.340 -0.000 0.000 0.266 45 L C -0.818 176.031 176.870 -0.035 0.000 0.991 45 L CA -0.962 53.850 54.840 -0.047 0.000 0.818 45 L CB 2.353 44.379 42.059 -0.056 0.000 1.321 45 L HN 0.545 nan 8.230 nan 0.000 0.413 46 R N 3.796 124.284 120.500 -0.019 0.000 2.628 46 R HA 0.627 4.967 4.340 -0.000 0.000 0.288 46 R C -2.939 173.351 176.300 -0.016 0.000 0.980 46 R CA -1.595 54.495 56.100 -0.017 0.000 0.891 46 R CB 2.383 32.674 30.300 -0.014 0.000 1.188 46 R HN 0.190 nan 8.270 nan 0.000 0.450 47 P HA 0.042 nan 4.420 nan 0.000 0.272 47 P C -0.996 176.291 177.300 -0.022 0.000 1.240 47 P CA -0.274 62.805 63.100 -0.035 0.000 0.791 47 P CB 0.685 32.355 31.700 -0.050 0.000 0.978 48 K N 1.430 121.815 120.400 -0.025 0.000 2.412 48 K HA 0.074 4.394 4.320 -0.000 0.000 0.284 48 K C 0.346 176.936 176.600 -0.016 0.000 1.046 48 K CA 0.128 56.406 56.287 -0.014 0.000 0.999 48 K CB 0.118 32.611 32.500 -0.011 0.000 0.941 48 K HN 0.281 nan 8.250 nan 0.000 0.474 49 K N 3.198 123.593 120.400 -0.009 0.000 2.383 49 K HA -0.024 4.296 4.320 -0.000 0.000 0.286 49 K C 0.619 177.216 176.600 -0.005 0.000 1.051 49 K CA 0.029 56.312 56.287 -0.008 0.000 0.974 49 K CB 0.465 32.962 32.500 -0.004 0.000 0.968 49 K HN 0.392 nan 8.250 nan 0.000 0.475 50 K N 4.249 124.646 120.400 -0.006 0.000 3.358 50 K HA 0.044 4.364 4.320 -0.000 0.000 0.297 50 K C -0.707 175.896 176.600 0.005 0.000 1.064 50 K CA 0.178 56.464 56.287 -0.002 0.000 1.144 50 K CB -0.643 31.854 32.500 -0.005 0.000 1.289 50 K HN 0.529 nan 8.250 nan 0.000 0.372 51 I N 0.010 120.583 120.570 0.004 0.000 5.478 51 I HA -0.173 3.997 4.170 -0.000 0.000 0.221 51 I C -0.839 175.280 176.117 0.004 0.000 1.813 51 I CA 0.035 61.339 61.300 0.006 0.000 2.037 51 I CB -0.612 37.394 38.000 0.009 0.000 3.348 51 I HN 0.419 nan 8.210 nan 0.000 0.169 52 K N 0.874 121.275 120.400 0.003 0.000 2.090 52 K HA 0.764 5.084 4.320 -0.000 0.000 0.250 52 K C -0.236 176.365 176.600 0.001 0.000 1.004 52 K CA -0.633 55.655 56.287 0.002 0.000 0.919 52 K CB 1.621 34.122 32.500 0.000 0.000 1.045 52 K HN 0.308 nan 8.250 nan 0.000 0.471 53 N N 0.000 118.700 118.700 0.001 0.000 0.000 53 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 53 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 53 N CB 0.000 38.486 38.487 -0.001 0.000 0.000 53 N HN 0.000 nan 8.380 nan 0.000 0.000