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 3izs_1_o DATA FIRST_RESID 1 DATA SEQUENCE MAAQKSFRIK QKMAKAKKQN RPLPQWIRLR TNNTIRYNAK RRNWRRTKMN DATA SEQUENCE I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 A N 0.634 123.467 122.820 0.021 0.000 2.845 2 A HA 0.750 5.070 4.320 -0.000 0.000 0.232 2 A C 0.603 178.201 177.584 0.024 0.000 1.378 2 A CA 0.983 53.032 52.037 0.021 0.000 1.130 2 A CB -0.901 18.108 19.000 0.015 0.000 1.412 2 A HN 1.229 nan 8.150 nan 0.000 0.673 3 A N -2.022 120.809 122.820 0.019 0.000 2.637 3 A HA 0.576 4.896 4.320 -0.000 0.000 0.258 3 A C -0.106 177.484 177.584 0.010 0.000 1.250 3 A CA 0.009 52.054 52.037 0.013 0.000 0.931 3 A CB -0.215 18.791 19.000 0.010 0.000 1.488 3 A HN 0.869 nan 8.150 nan 0.000 0.464 4 Q N 0.296 120.097 119.800 0.000 0.000 2.239 4 Q HA 0.091 4.431 4.340 -0.000 0.000 0.286 4 Q C 0.282 176.268 176.000 -0.024 0.000 1.102 4 Q CA 0.013 55.807 55.803 -0.015 0.000 0.936 4 Q CB 0.521 29.244 28.738 -0.025 0.000 1.127 4 Q HN 0.588 nan 8.270 nan 0.000 0.380 5 K N 2.338 122.726 120.400 -0.021 0.000 2.288 5 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 5 K C 0.179 176.760 176.600 -0.031 0.000 1.048 5 K CA 0.221 56.514 56.287 0.010 0.000 0.956 5 K CB 0.125 32.654 32.500 0.048 0.000 0.746 5 K HN 0.667 nan 8.250 nan 0.000 0.461 6 S N 0.977 116.564 115.700 -0.188 0.000 2.544 6 S HA -0.026 4.444 4.470 -0.000 0.000 0.290 6 S C 1.071 175.425 174.600 -0.409 0.000 1.276 6 S CA -0.415 57.471 58.200 -0.523 0.000 1.075 6 S CB 0.054 62.893 63.200 -0.602 0.000 0.849 6 S HN 0.151 nan 8.310 nan 0.000 0.494 7 F N 4.311 124.263 119.950 0.004 0.000 2.134 7 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 7 F C 2.205 178.007 175.800 0.004 0.000 1.097 7 F CA 0.864 58.867 58.000 0.004 0.000 1.264 7 F CB -0.885 38.118 39.000 0.004 0.000 1.001 7 F HN 0.477 nan 8.300 nan 0.000 0.479 8 R N 1.049 121.559 120.500 0.016 0.000 2.073 8 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 8 R C 2.244 178.526 176.300 -0.030 0.000 1.134 8 R CA 1.878 57.981 56.100 0.005 0.000 0.952 8 R CB -0.834 29.432 30.300 -0.057 0.000 0.850 8 R HN 0.320 nan 8.270 nan 0.000 0.433 9 I N 0.961 121.482 120.570 -0.081 0.000 2.179 9 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 9 I C 2.246 178.343 176.117 -0.033 0.000 1.088 9 I CA 1.372 62.634 61.300 -0.064 0.000 1.357 9 I CB -0.402 37.547 38.000 -0.085 0.000 1.051 9 I HN 0.082 nan 8.210 nan 0.000 0.409 10 K N 0.691 121.077 120.400 -0.023 0.000 2.057 10 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 10 K C 2.235 178.845 176.600 0.016 0.000 1.049 10 K CA 1.575 57.864 56.287 0.005 0.000 0.931 10 K CB -0.214 32.303 32.500 0.028 0.000 0.714 10 K HN 0.444 nan 8.250 nan 0.000 0.440 11 Q N 0.596 120.410 119.800 0.025 0.000 2.079 11 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 11 Q C 1.954 177.963 176.000 0.015 0.000 0.974 11 Q CA 1.385 57.204 55.803 0.027 0.000 0.840 11 Q CB 0.082 28.845 28.738 0.040 0.000 0.898 11 Q HN 0.224 nan 8.270 nan 0.000 0.430 12 K N -0.129 120.274 120.400 0.005 0.000 2.097 12 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 12 K C 2.054 178.653 176.600 -0.003 0.000 1.049 12 K CA 0.992 57.279 56.287 -0.000 0.000 0.933 12 K CB -0.021 32.474 32.500 -0.008 0.000 0.717 12 K HN 0.221 nan 8.250 nan 0.000 0.442 13 M N 0.412 120.009 119.600 -0.005 0.000 2.159 13 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 13 M C 2.449 178.750 176.300 0.002 0.000 1.063 13 M CA 1.320 56.617 55.300 -0.006 0.000 1.110 13 M CB -0.833 31.762 32.600 -0.007 0.000 1.374 13 M HN 0.165 nan 8.290 nan 0.000 0.411 14 A N 0.592 123.418 122.820 0.010 0.000 1.898 14 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 14 A C 2.225 179.818 177.584 0.016 0.000 1.181 14 A CA 1.658 53.706 52.037 0.017 0.000 0.620 14 A CB -0.483 18.530 19.000 0.022 0.000 0.819 14 A HN 0.468 nan 8.150 nan 0.000 0.442 15 K N -0.119 120.289 120.400 0.013 0.000 2.057 15 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 15 K C 2.265 178.869 176.600 0.008 0.000 1.049 15 K CA 1.183 57.477 56.287 0.012 0.000 0.931 15 K CB -0.344 32.163 32.500 0.012 0.000 0.714 15 K HN 0.419 nan 8.250 nan 0.000 0.440 16 A N 2.079 124.900 122.820 0.002 0.000 1.933 16 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 16 A C 1.827 179.408 177.584 -0.005 0.000 1.175 16 A CA 1.490 53.525 52.037 -0.004 0.000 0.628 16 A CB -0.295 18.697 19.000 -0.013 0.000 0.814 16 A HN 0.226 nan 8.150 nan 0.000 0.444 17 K N 0.026 120.426 120.400 -0.000 0.000 2.057 17 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 17 K C 1.933 178.541 176.600 0.012 0.000 1.049 17 K CA 1.388 57.677 56.287 0.003 0.000 0.931 17 K CB -0.196 32.316 32.500 0.020 0.000 0.714 17 K HN 0.322 nan 8.250 nan 0.000 0.440 18 K N 1.370 121.780 120.400 0.017 0.000 2.057 18 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 18 K C 2.250 178.861 176.600 0.017 0.000 1.050 18 K CA 1.407 57.707 56.287 0.020 0.000 0.935 18 K CB -0.099 32.414 32.500 0.021 0.000 0.715 18 K HN 0.306 nan 8.250 nan 0.000 0.439 19 Q N 0.726 120.533 119.800 0.011 0.000 2.084 19 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 19 Q C 0.331 176.335 176.000 0.006 0.000 0.978 19 Q CA 0.725 56.534 55.803 0.009 0.000 0.844 19 Q CB -0.081 28.661 28.738 0.005 0.000 0.898 19 Q HN 0.229 nan 8.270 nan 0.000 0.426 20 N N 1.973 120.673 118.700 -0.000 0.000 2.819 20 N HA 0.115 4.855 4.740 -0.000 0.000 0.284 20 N C -0.688 174.826 175.510 0.007 0.000 1.196 20 N CA 0.448 53.495 53.050 -0.005 0.000 1.114 20 N CB 0.275 38.747 38.487 -0.025 0.000 1.437 20 N HN 0.151 nan 8.380 nan 0.000 0.518 21 R N 0.518 121.027 120.500 0.016 0.000 2.836 21 R HA 0.519 4.859 4.340 -0.000 0.000 0.269 21 R C -2.426 173.889 176.300 0.025 0.000 1.010 21 R CA -1.486 54.628 56.100 0.025 0.000 0.930 21 R CB 1.612 31.929 30.300 0.028 0.000 1.218 21 R HN 0.137 nan 8.270 nan 0.000 0.473 22 P HA 0.183 nan 4.420 nan 0.000 0.274 22 P C -0.420 176.892 177.300 0.020 0.000 1.237 22 P CA -0.323 62.792 63.100 0.025 0.000 0.793 22 P CB 0.522 32.235 31.700 0.023 0.000 0.977 23 L N 1.815 123.047 121.223 0.016 0.000 2.470 23 L HA 0.350 4.690 4.340 -0.000 0.000 0.243 23 L C -1.607 175.266 176.870 0.005 0.000 1.227 23 L CA -1.321 53.529 54.840 0.016 0.000 0.824 23 L CB -0.565 41.498 42.059 0.007 0.000 1.175 23 L HN 0.361 nan 8.230 nan 0.000 0.503 24 P HA 0.280 nan 4.420 nan 0.000 0.298 24 P C -0.747 176.517 177.300 -0.059 0.000 1.334 24 P CA -0.779 62.329 63.100 0.013 0.000 0.942 24 P CB 1.798 33.586 31.700 0.148 0.000 1.162 25 Q N 0.639 120.279 119.800 -0.268 0.000 2.152 25 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 25 Q C 1.501 177.386 176.000 -0.193 0.000 0.985 25 Q CA 2.159 57.757 55.803 -0.342 0.000 0.863 25 Q CB -0.314 28.051 28.738 -0.621 0.000 0.904 25 Q HN 0.590 nan 8.270 nan 0.000 0.422 26 W N -0.143 121.154 121.300 -0.005 0.000 2.363 26 W HA -0.138 4.521 4.660 -0.000 0.000 0.296 26 W C 1.778 178.291 176.519 -0.009 0.000 1.212 26 W CA -0.231 57.111 57.345 -0.006 0.000 1.260 26 W CB -0.252 29.206 29.460 -0.003 0.000 1.131 26 W HN 0.114 nan 8.180 nan 0.000 0.530 27 I N 0.678 121.364 120.570 0.194 0.000 2.394 27 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 27 I C 2.218 178.372 176.117 0.060 0.000 1.136 27 I CA 1.300 62.665 61.300 0.109 0.000 1.425 27 I CB -0.628 37.421 38.000 0.082 0.000 1.079 27 I HN -0.153 nan 8.210 nan 0.000 0.425 28 R N -0.160 120.359 120.500 0.032 0.000 2.096 28 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 28 R C 2.089 178.402 176.300 0.022 0.000 1.127 28 R CA 1.232 57.331 56.100 -0.001 0.000 0.968 28 R CB -0.576 29.702 30.300 -0.036 0.000 0.861 28 R HN 0.306 nan 8.270 nan 0.000 0.440 29 L N -1.063 120.200 121.223 0.066 0.000 2.270 29 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 29 L C 0.740 177.668 176.870 0.095 0.000 1.104 29 L CA 0.452 55.348 54.840 0.093 0.000 0.804 29 L CB 0.121 42.283 42.059 0.172 0.000 0.937 29 L HN -0.064 nan 8.230 nan 0.000 0.450 30 R N -0.574 119.985 120.500 0.098 0.000 2.402 30 R HA 0.245 4.585 4.340 -0.000 0.000 0.290 30 R C 0.043 176.370 176.300 0.044 0.000 1.321 30 R CA 0.103 56.241 56.100 0.063 0.000 1.283 30 R CB 0.551 30.881 30.300 0.050 0.000 1.111 30 R HN -0.130 nan 8.270 nan 0.000 0.578 31 T N 1.333 115.904 114.554 0.028 0.000 2.969 31 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 31 T C 0.304 175.010 174.700 0.009 0.000 1.021 31 T CA -0.129 61.983 62.100 0.021 0.000 1.003 31 T CB -0.009 68.867 68.868 0.013 0.000 1.040 31 T HN 0.599 nan 8.240 nan 0.000 0.492 32 N N 1.963 120.668 118.700 0.007 0.000 1.243 32 N HA -0.167 4.573 4.740 -0.000 0.000 0.121 32 N C -0.745 174.763 175.510 -0.004 0.000 0.850 32 N CA 0.881 53.932 53.050 0.002 0.000 0.883 32 N CB -0.871 37.617 38.487 0.002 0.000 1.027 32 N HN 0.334 nan 8.380 nan 0.000 0.616 33 N N 0.480 119.174 118.700 -0.009 0.000 2.308 33 N HA 0.596 5.336 4.740 -0.000 0.000 0.283 33 N C -1.484 174.012 175.510 -0.024 0.000 1.105 33 N CA -0.031 53.010 53.050 -0.016 0.000 0.840 33 N CB 2.106 40.586 38.487 -0.012 0.000 1.633 33 N HN 0.678 nan 8.380 nan 0.000 0.476 34 T N -0.734 113.796 114.554 -0.041 0.000 3.780 34 T HA 0.073 4.422 4.350 -0.000 0.000 0.306 34 T C -0.084 174.546 174.700 -0.117 0.000 0.716 34 T CA -0.710 61.351 62.100 -0.066 0.000 0.957 34 T CB -1.188 67.642 68.868 -0.063 0.000 1.310 34 T HN 0.454 nan 8.240 nan 0.000 0.457 35 I N 1.831 122.311 120.570 -0.150 0.000 3.460 35 I HA -0.061 4.109 4.170 -0.000 0.000 0.321 35 I C 1.403 177.190 176.117 -0.551 0.000 1.148 35 I CA 0.384 61.493 61.300 -0.318 0.000 2.244 35 I CB -0.394 37.427 38.000 -0.298 0.000 1.711 35 I HN 0.437 nan 8.210 nan 0.000 1.079 36 R N 4.617 124.887 120.500 -0.383 0.000 2.606 36 R HA 0.006 4.346 4.340 -0.000 0.000 0.276 36 R C -0.770 175.365 176.300 -0.275 0.000 1.416 36 R CA -0.082 55.872 56.100 -0.243 0.000 1.064 36 R CB -0.042 30.189 30.300 -0.114 0.000 1.117 36 R HN 0.336 nan 8.270 nan 0.000 0.543 37 Y N 4.113 124.413 120.300 -0.000 0.000 2.812 37 Y HA 0.114 4.664 4.550 -0.000 0.000 0.354 37 Y C 1.148 177.048 175.900 -0.001 0.000 1.276 37 Y CA -1.087 57.012 58.100 -0.002 0.000 1.639 37 Y CB -0.637 37.822 38.460 -0.002 0.000 1.741 37 Y HN 0.587 nan 8.280 nan 0.000 0.479 38 N N 1.985 120.742 118.700 0.095 0.000 1.293 38 N HA -0.475 4.265 4.740 -0.000 0.000 0.131 38 N C 1.442 176.990 175.510 0.062 0.000 0.217 38 N CA 3.387 56.474 53.050 0.062 0.000 1.156 38 N CB -0.598 37.921 38.487 0.052 0.000 1.264 38 N HN 0.581 nan 8.380 nan 0.000 0.796 39 A N -1.655 121.203 122.820 0.062 0.000 3.327 39 A HA -0.123 4.197 4.320 -0.000 0.000 0.201 39 A C 0.864 178.461 177.584 0.021 0.000 0.692 39 A CA 0.795 52.861 52.037 0.048 0.000 2.178 39 A CB -1.303 17.725 19.000 0.047 0.000 0.643 39 A HN 0.348 nan 8.150 nan 0.000 0.600 40 K N 0.989 121.399 120.400 0.016 0.000 2.773 40 K HA 0.055 4.375 4.320 -0.000 0.000 0.222 40 K C 0.169 176.763 176.600 -0.010 0.000 0.985 40 K CA 0.212 56.499 56.287 0.001 0.000 1.126 40 K CB -0.311 32.191 32.500 0.002 0.000 0.919 40 K HN 0.496 nan 8.250 nan 0.000 0.487 41 R N 1.460 121.953 120.500 -0.012 0.000 2.234 41 R HA 0.208 4.548 4.340 -0.000 0.000 0.324 41 R C 0.078 176.349 176.300 -0.050 0.000 1.054 41 R CA -0.092 55.998 56.100 -0.016 0.000 0.912 41 R CB 0.846 31.143 30.300 -0.004 0.000 1.030 41 R HN 0.045 nan 8.270 nan 0.000 0.455 42 R N 1.979 122.434 120.500 -0.075 0.000 2.732 42 R HA 0.408 4.748 4.340 -0.000 0.000 0.278 42 R C -0.448 175.718 176.300 -0.225 0.000 0.976 42 R CA -1.045 54.980 56.100 -0.125 0.000 0.963 42 R CB 1.594 31.826 30.300 -0.114 0.000 1.150 42 R HN 0.530 nan 8.270 nan 0.000 0.478 43 N N 0.029 118.555 118.700 -0.289 0.000 2.312 43 N HA 0.155 4.895 4.740 -0.000 0.000 0.296 43 N C 0.088 175.235 175.510 -0.605 0.000 1.193 43 N CA -0.550 52.280 53.050 -0.367 0.000 0.773 43 N CB 1.208 39.586 38.487 -0.183 0.000 1.435 43 N HN 0.564 nan 8.380 nan 0.000 0.484 44 W N 1.358 122.655 121.300 -0.005 0.000 2.352 44 W HA -0.067 4.593 4.660 -0.000 0.000 0.322 44 W C 2.025 178.541 176.519 -0.005 0.000 1.208 44 W CA 1.298 58.640 57.345 -0.004 0.000 1.286 44 W CB 0.121 29.578 29.460 -0.005 0.000 1.167 44 W HN 0.511 nan 8.180 nan 0.000 0.469 45 R N -0.941 119.571 120.500 0.019 0.000 2.100 45 R HA 0.123 4.463 4.340 -0.000 0.000 0.220 45 R C 0.887 177.161 176.300 -0.043 0.000 1.091 45 R CA 0.826 56.950 56.100 0.039 0.000 0.986 45 R CB -0.291 30.069 30.300 0.100 0.000 0.888 45 R HN -0.009 nan 8.270 nan 0.000 0.444 46 R N -0.097 120.357 120.500 -0.077 0.000 2.875 46 R HA 0.378 4.718 4.340 -0.000 0.000 0.251 46 R C 0.045 176.289 176.300 -0.093 0.000 1.123 46 R CA -0.031 56.034 56.100 -0.058 0.000 1.064 46 R CB 1.097 31.375 30.300 -0.036 0.000 1.205 46 R HN 0.195 nan 8.270 nan 0.000 0.503 47 T N -0.600 113.912 114.554 -0.069 0.000 0.917 47 T HA -0.325 4.025 4.350 -0.000 0.000 0.742 47 T C -0.398 174.257 174.700 -0.076 0.000 0.977 47 T CA 0.644 62.703 62.100 -0.069 0.000 3.843 47 T CB -0.480 68.344 68.868 -0.074 0.000 2.189 47 T HN 0.635 nan 8.240 nan 0.000 0.409 48 K N -0.474 119.880 120.400 -0.076 0.000 2.543 48 K HA 0.463 4.783 4.320 -0.000 0.000 0.255 48 K C -0.456 176.099 176.600 -0.075 0.000 0.934 48 K CA -1.054 55.191 56.287 -0.071 0.000 0.810 48 K CB 1.742 34.213 32.500 -0.048 0.000 1.315 48 K HN 0.463 nan 8.250 nan 0.000 0.433 49 M N 1.573 121.125 119.600 -0.080 0.000 2.241 49 M HA 0.229 4.709 4.480 -0.000 0.000 0.335 49 M C 0.150 176.421 176.300 -0.048 0.000 1.122 49 M CA -0.254 55.005 55.300 -0.068 0.000 1.164 49 M CB 0.179 32.738 32.600 -0.067 0.000 1.459 49 M HN 0.456 nan 8.290 nan 0.000 0.461 50 N N 1.392 120.068 118.700 -0.039 0.000 2.515 50 N HA 0.494 5.234 4.740 -0.000 0.000 0.279 50 N C -0.123 175.370 175.510 -0.028 0.000 1.164 50 N CA -0.285 52.746 53.050 -0.033 0.000 0.982 50 N CB 0.976 39.446 38.487 -0.027 0.000 1.170 50 N HN 0.497 nan 8.380 nan 0.000 0.474 51 I N 0.000 120.555 120.570 -0.025 0.000 2.984 51 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 51 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 51 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 51 I HN 0.000 nan 8.210 nan 0.000 0.494