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 3abl_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.611 118.166 114.554 0.002 0.000 2.952 2 T HA 0.991 5.341 4.350 -0.000 0.000 0.286 2 T C -0.374 174.327 174.700 0.002 0.000 1.024 2 T CA -0.133 61.968 62.100 0.002 0.000 1.029 2 T CB 2.036 70.905 68.868 0.002 0.000 1.094 2 T HN 1.162 nan 8.240 nan 0.000 0.515 3 A N 1.128 123.949 122.820 0.002 0.000 2.599 3 A HA 0.708 5.028 4.320 -0.000 0.000 0.290 3 A C -0.826 176.759 177.584 0.002 0.000 1.101 3 A CA -1.273 50.766 52.037 0.002 0.000 0.674 3 A CB 1.172 20.174 19.000 0.003 0.000 1.277 3 A HN 0.962 nan 8.150 nan 0.000 0.419 4 K N 0.499 120.900 120.400 0.002 0.000 2.107 4 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 4 K C -2.420 174.181 176.600 0.002 0.000 1.012 4 K CA -1.293 54.995 56.287 0.002 0.000 0.920 4 K CB -0.350 32.151 32.500 0.002 0.000 1.033 4 K HN 0.386 nan 8.250 nan 0.000 0.478 5 P HA 0.009 nan 4.420 nan 0.000 0.270 5 P C -0.908 176.393 177.300 0.001 0.000 1.223 5 P CA -0.201 62.899 63.100 0.001 0.000 0.785 5 P CB 0.322 32.022 31.700 0.001 0.000 0.923 6 A N 2.067 124.887 122.820 0.001 0.000 2.546 6 A HA -0.042 4.278 4.320 -0.000 0.000 0.243 6 A C 1.348 178.933 177.584 0.001 0.000 1.063 6 A CA 0.266 52.304 52.037 0.002 0.000 0.757 6 A CB -0.192 18.809 19.000 0.001 0.000 0.991 6 A HN 0.558 nan 8.150 nan 0.000 0.503 7 K N 0.574 120.975 120.400 0.002 0.000 2.097 7 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 7 K C 0.470 177.071 176.600 0.001 0.000 1.049 7 K CA 1.770 58.058 56.287 0.002 0.000 0.933 7 K CB -0.026 32.476 32.500 0.002 0.000 0.717 7 K HN 0.887 nan 8.250 nan 0.000 0.442 8 T N 0.236 114.791 114.554 0.002 0.000 3.317 8 T HA 0.318 4.668 4.350 -0.000 0.000 0.361 8 T C -2.730 171.971 174.700 0.001 0.000 1.499 8 T CA -1.947 60.154 62.100 0.001 0.000 1.529 8 T CB 0.923 69.793 68.868 0.002 0.000 0.997 8 T HN -0.185 nan 8.240 nan 0.000 0.624 9 P HA 0.161 nan 4.420 nan 0.000 0.264 9 P C -0.254 177.045 177.300 -0.001 0.000 1.179 9 P CA 0.176 63.276 63.100 -0.000 0.000 0.763 9 P CB 0.308 32.007 31.700 -0.001 0.000 0.806 10 T N 1.489 116.042 114.554 -0.002 0.000 2.788 10 T HA 0.357 4.707 4.350 -0.000 0.000 0.296 10 T C 0.348 175.045 174.700 -0.005 0.000 1.009 10 T CA -0.630 61.468 62.100 -0.003 0.000 0.949 10 T CB 0.324 69.191 68.868 -0.002 0.000 0.946 10 T HN 0.438 nan 8.240 nan 0.000 0.453 11 S N 3.792 119.488 115.700 -0.007 0.000 2.624 11 S HA 0.299 4.769 4.470 -0.000 0.000 0.263 11 S C -1.668 172.925 174.600 -0.012 0.000 1.287 11 S CA -1.200 56.995 58.200 -0.008 0.000 0.990 11 S CB 0.496 63.691 63.200 -0.008 0.000 0.950 11 S HN 0.226 nan 8.310 nan 0.000 0.561 12 P HA -0.166 nan 4.420 nan 0.000 0.216 12 P C 1.520 178.806 177.300 -0.023 0.000 1.154 12 P CA 1.357 64.446 63.100 -0.019 0.000 0.865 12 P CB 0.062 31.752 31.700 -0.017 0.000 0.789 13 K N -0.023 120.366 120.400 -0.018 0.000 2.062 13 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 13 K C 1.920 178.509 176.600 -0.019 0.000 1.051 13 K CA 1.376 57.652 56.287 -0.019 0.000 0.941 13 K CB -0.245 32.246 32.500 -0.014 0.000 0.719 13 K HN 0.207 nan 8.250 nan 0.000 0.440 14 E N 0.388 120.579 120.200 -0.015 0.000 2.153 14 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 14 E C 2.151 178.741 176.600 -0.017 0.000 0.988 14 E CA 0.942 57.334 56.400 -0.012 0.000 0.811 14 E CB 0.043 29.738 29.700 -0.007 0.000 0.746 14 E HN 0.385 nan 8.360 nan 0.000 0.466 15 Q N 0.265 120.052 119.800 -0.022 0.000 2.079 15 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 15 Q C 2.293 178.263 176.000 -0.049 0.000 0.974 15 Q CA 1.152 56.937 55.803 -0.030 0.000 0.840 15 Q CB -0.140 28.580 28.738 -0.030 0.000 0.898 15 Q HN 0.227 nan 8.270 nan 0.000 0.430 16 A N 0.937 123.726 122.820 -0.052 0.000 1.933 16 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 16 A C 2.008 179.555 177.584 -0.063 0.000 1.175 16 A CA 1.147 53.142 52.037 -0.070 0.000 0.628 16 A CB -0.575 18.392 19.000 -0.055 0.000 0.814 16 A HN 0.291 nan 8.150 nan 0.000 0.444 17 I N -0.545 120.003 120.570 -0.037 0.000 2.202 17 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 17 I C 2.762 178.870 176.117 -0.016 0.000 1.091 17 I CA 1.066 62.352 61.300 -0.023 0.000 1.368 17 I CB -0.724 37.269 38.000 -0.011 0.000 1.058 17 I HN 0.382 nan 8.210 nan 0.000 0.410 18 G N 1.193 109.985 108.800 -0.013 0.000 2.476 18 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 18 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 18 G C 1.681 176.583 174.900 0.004 0.000 1.164 18 G CA 0.988 46.091 45.100 0.005 0.000 0.768 18 G HN 0.274 nan 8.290 nan 0.000 0.560 19 L N 0.878 122.067 121.223 -0.056 0.000 2.017 19 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 19 L C 2.983 179.751 176.870 -0.170 0.000 1.073 19 L CA 2.500 57.248 54.840 -0.153 0.000 0.745 19 L CB -0.582 41.308 42.059 -0.280 0.000 0.894 19 L HN 0.177 nan 8.230 nan 0.000 0.432 20 S N -1.078 114.547 115.700 -0.125 0.000 2.356 20 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 20 S C 1.920 176.555 174.600 0.059 0.000 1.032 20 S CA 1.479 59.647 58.200 -0.054 0.000 1.005 20 S CB -0.438 62.737 63.200 -0.041 0.000 0.867 20 S HN 0.346 nan 8.310 nan 0.000 0.449 21 V N 1.634 121.582 119.914 0.058 0.000 2.427 21 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 21 V C 2.492 178.679 176.094 0.156 0.000 1.051 21 V CA 1.950 64.303 62.300 0.088 0.000 1.048 21 V CB -1.277 30.581 31.823 0.059 0.000 0.666 21 V HN 0.499 nan 8.190 nan 0.000 0.456 22 T N -0.006 114.660 114.554 0.187 0.000 2.708 22 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 22 T C 1.708 176.677 174.700 0.448 0.000 1.037 22 T CA 1.828 64.113 62.100 0.309 0.000 1.146 22 T CB -0.430 68.613 68.868 0.292 0.000 0.865 22 T HN 0.405 nan 8.240 nan 0.000 0.435 23 F N 0.858 120.857 119.950 0.081 0.000 2.102 23 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 23 F C 2.194 178.073 175.800 0.131 0.000 1.105 23 F CA 0.622 58.654 58.000 0.054 0.000 1.239 23 F CB -0.350 38.653 39.000 0.004 0.000 0.991 23 F HN 0.064 nan 8.300 nan 0.000 0.474 24 L N -0.206 121.193 121.223 0.294 0.000 2.191 24 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 24 L C 2.566 179.546 176.870 0.184 0.000 1.103 24 L CA 1.350 56.308 54.840 0.197 0.000 0.769 24 L CB -0.786 41.352 42.059 0.133 0.000 0.908 24 L HN 0.202 nan 8.230 nan 0.000 0.438 25 S N -0.671 115.158 115.700 0.215 0.000 2.402 25 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 25 S C 1.749 176.409 174.600 0.100 0.000 1.021 25 S CA 0.784 59.058 58.200 0.123 0.000 0.974 25 S CB -0.524 62.729 63.200 0.088 0.000 0.800 25 S HN 0.284 nan 8.310 nan 0.000 0.484 26 F N 1.528 121.493 119.950 0.025 0.000 2.317 26 F HA 0.374 4.901 4.527 -0.000 0.000 0.293 26 F C 2.100 177.910 175.800 0.016 0.000 1.085 26 F CA 0.344 58.344 58.000 0.001 0.000 1.390 26 F CB -0.352 38.616 39.000 -0.052 0.000 1.077 26 F HN 0.126 nan 8.300 nan 0.000 0.517 27 L N -0.673 120.695 121.223 0.241 0.000 2.044 27 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 27 L C 2.276 179.233 176.870 0.146 0.000 1.075 27 L CA 1.051 55.987 54.840 0.159 0.000 0.747 27 L CB -0.865 41.272 42.059 0.130 0.000 0.903 27 L HN 0.116 nan 8.230 nan 0.000 0.435 28 L N -0.343 120.961 121.223 0.135 0.000 2.017 28 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 28 L C 0.001 176.970 176.870 0.165 0.000 1.073 28 L CA 1.463 56.382 54.840 0.131 0.000 0.745 28 L CB -1.828 40.285 42.059 0.090 0.000 0.894 28 L HN 0.213 nan 8.230 nan 0.000 0.432 29 P HA -0.141 nan 4.420 nan 0.000 0.215 29 P C 1.494 178.939 177.300 0.242 0.000 1.157 29 P CA 1.685 64.866 63.100 0.135 0.000 0.863 29 P CB 0.005 31.732 31.700 0.046 0.000 0.787 30 A N -0.133 122.797 122.820 0.184 0.000 1.902 30 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 30 A C 2.495 180.203 177.584 0.208 0.000 1.181 30 A CA 2.031 54.177 52.037 0.182 0.000 0.623 30 A CB -1.910 17.174 19.000 0.140 0.000 0.818 30 A HN 0.266 nan 8.150 nan 0.000 0.443 31 G N -1.709 107.210 108.800 0.199 0.000 2.418 31 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 31 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 31 G C 1.397 176.445 174.900 0.247 0.000 1.158 31 G CA 1.060 46.272 45.100 0.186 0.000 0.771 31 G HN 0.667 nan 8.290 nan 0.000 0.545 32 W N 0.899 122.281 121.300 0.137 0.000 2.335 32 W HA -0.141 4.519 4.660 -0.000 0.000 0.311 32 W C 2.606 179.359 176.519 0.389 0.000 1.213 32 W CA 2.028 59.511 57.345 0.231 0.000 1.274 32 W CB -0.363 29.195 29.460 0.163 0.000 1.148 32 W HN 0.046 nan 8.180 nan 0.000 0.498 33 V N 0.388 120.608 119.914 0.511 0.000 2.261 33 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 33 V C 2.251 178.491 176.094 0.243 0.000 1.047 33 V CA 1.629 64.186 62.300 0.428 0.000 1.015 33 V CB -1.201 30.864 31.823 0.404 0.000 0.642 33 V HN 0.114 nan 8.190 nan 0.000 0.446 34 L N -0.834 120.496 121.223 0.178 0.000 2.042 34 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 34 L C 2.309 179.170 176.870 -0.015 0.000 1.076 34 L CA 2.037 56.928 54.840 0.084 0.000 0.749 34 L CB -1.459 40.653 42.059 0.089 0.000 0.893 34 L HN 0.527 nan 8.230 nan 0.000 0.432 35 Y N -0.336 119.853 120.300 -0.186 0.000 2.352 35 Y HA -0.228 4.322 4.550 -0.000 0.000 0.292 35 Y C 1.994 177.526 175.900 -0.614 0.000 1.136 35 Y CA 1.603 59.483 58.100 -0.368 0.000 1.227 35 Y CB -0.117 38.093 38.460 -0.416 0.000 0.991 35 Y HN 0.366 nan 8.280 nan 0.000 0.545 36 H N -0.503 118.359 119.070 -0.347 0.000 2.517 36 H HA 0.158 4.714 4.556 -0.000 0.000 0.282 36 H C 1.800 176.509 175.328 -1.030 0.000 1.023 36 H CA 0.114 55.725 56.048 -0.728 0.000 1.169 36 H CB 0.042 29.186 29.762 -1.030 0.000 1.454 36 H HN 0.338 nan 8.280 nan 0.000 0.556 37 L N -0.028 120.893 121.223 -0.503 0.000 2.079 37 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 37 L C 1.764 178.475 176.870 -0.265 0.000 1.081 37 L CA 1.639 56.304 54.840 -0.291 0.000 0.752 37 L CB -0.069 41.938 42.059 -0.087 0.000 0.896 37 L HN 0.363 nan 8.230 nan 0.000 0.433 38 D N -0.409 119.817 120.400 -0.290 0.000 2.117 38 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 38 D C 1.788 177.982 176.300 -0.178 0.000 0.982 38 D CA 1.028 54.911 54.000 -0.196 0.000 0.828 38 D CB 0.127 40.803 40.800 -0.206 0.000 0.967 38 D HN 0.237 nan 8.370 nan 0.000 0.464 39 N N -0.660 117.877 118.700 -0.272 0.000 2.192 39 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 39 N C 1.378 176.856 175.510 -0.053 0.000 1.013 39 N CA 1.042 53.979 53.050 -0.188 0.000 0.863 39 N CB -0.478 37.874 38.487 -0.224 0.000 0.990 39 N HN 0.524 nan 8.380 nan 0.000 0.430 40 Y N 0.744 121.035 120.300 -0.015 0.000 2.206 40 Y HA 0.048 4.598 4.550 -0.000 0.000 0.292 40 Y C 2.202 178.098 175.900 -0.006 0.000 1.123 40 Y CA 0.330 58.427 58.100 -0.005 0.000 1.142 40 Y CB 0.013 38.474 38.460 0.000 0.000 1.006 40 Y HN -0.051 nan 8.280 nan 0.000 0.518 41 K N 0.482 120.955 120.400 0.122 0.000 2.057 41 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 41 K C 0.807 177.431 176.600 0.040 0.000 1.049 41 K CA 1.091 57.417 56.287 0.065 0.000 0.931 41 K CB -0.037 32.477 32.500 0.023 0.000 0.714 41 K HN -0.167 nan 8.250 nan 0.000 0.440 42 K N 1.143 121.557 120.400 0.022 0.000 2.403 42 K HA 0.243 4.563 4.320 -0.000 0.000 0.235 42 K C -1.385 175.235 176.600 0.034 0.000 1.142 42 K CA -0.143 56.154 56.287 0.017 0.000 1.114 42 K CB 0.633 33.132 32.500 -0.003 0.000 1.777 42 K HN -0.048 nan 8.250 nan 0.000 0.424 43 S N 0.000 115.731 115.700 0.052 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.236 58.200 0.060 0.000 1.107 43 S CB 0.000 63.259 63.200 0.098 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517