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 2ajo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGNYVLDLIY SLHKQINRGL KKIVLGWA 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 S HA 0.000 4.541 4.470 0.118 0.000 0.327 1 S C 0.000 174.628 174.600 0.047 0.000 1.055 1 S CA 0.000 58.231 58.200 0.051 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 G N 0.591 109.426 108.800 0.059 0.000 2.799 2 G HA2 -0.265 3.715 3.960 0.034 0.000 0.271 2 G HA3 -0.265 3.710 3.960 0.026 0.000 0.271 2 G C -0.555 174.396 174.900 0.085 0.000 1.067 2 G CA 0.135 45.263 45.100 0.047 0.000 1.251 2 G HN 0.258 8.583 8.290 0.058 0.000 0.560 3 N N -1.578 117.169 118.700 0.078 0.000 2.727 3 N HA -0.469 4.298 4.740 0.045 0.000 0.249 3 N C -1.797 173.797 175.510 0.140 0.000 1.048 3 N CA 0.837 53.931 53.050 0.073 0.000 0.714 3 N CB -0.027 38.488 38.487 0.047 0.000 0.959 3 N HN 0.014 8.430 8.380 0.060 0.000 0.544 4 Y N -1.450 118.850 120.300 -0.001 0.000 2.602 4 Y HA 0.109 4.663 4.550 0.006 0.000 0.330 4 Y C 0.224 176.129 175.900 0.009 0.000 1.114 4 Y CA 0.579 58.682 58.100 0.005 0.000 1.182 4 Y CB 1.237 39.699 38.460 0.005 0.000 1.305 4 Y HN -0.632 7.766 8.280 0.209 0.008 0.502 5 V N -0.910 118.517 119.914 -0.812 0.000 1.571 5 V HA -0.327 3.448 4.120 -0.575 0.000 0.066 5 V C -0.289 175.673 176.094 -0.221 0.000 1.481 5 V CA 1.520 63.547 62.300 -0.455 0.000 2.255 5 V CB -0.817 30.903 31.823 -0.172 0.000 1.591 5 V HN 0.239 7.347 8.190 -1.803 0.000 0.919 6 L N -2.111 119.016 121.223 -0.159 0.000 2.349 6 L HA 0.086 4.398 4.340 -0.046 0.000 0.200 6 L C 0.829 177.675 176.870 -0.041 0.000 1.064 6 L CA 2.382 57.181 54.840 -0.068 0.000 0.821 6 L CB 0.624 42.655 42.059 -0.046 0.000 1.027 6 L HN -0.456 7.554 8.230 -0.171 0.117 0.476 7 D N -0.079 120.284 120.400 -0.061 0.000 2.178 7 D HA -0.242 4.405 4.640 0.010 0.000 0.202 7 D C 2.412 178.718 176.300 0.009 0.000 0.974 7 D CA 4.335 58.328 54.000 -0.011 0.000 0.841 7 D CB -0.377 40.415 40.800 -0.013 0.000 0.953 7 D HN 0.177 8.496 8.370 -0.085 0.000 0.478 8 L N -1.413 119.759 121.223 -0.085 0.000 2.046 8 L HA -0.244 4.079 4.340 -0.028 0.000 0.208 8 L C 1.751 178.611 176.870 -0.018 0.000 1.077 8 L CA 3.175 57.971 54.840 -0.072 0.000 0.747 8 L CB -0.584 41.358 42.059 -0.196 0.000 0.896 8 L HN -0.098 8.009 8.230 -0.182 0.015 0.432 9 I N -2.455 118.106 120.570 -0.015 0.000 2.394 9 I HA -0.403 3.766 4.170 -0.002 0.000 0.251 9 I C 2.358 178.515 176.117 0.066 0.000 1.136 9 I CA 2.057 63.367 61.300 0.017 0.000 1.425 9 I CB -1.082 36.925 38.000 0.012 0.000 1.079 9 I HN -0.649 7.532 8.210 -0.050 0.000 0.425 10 Y N 0.787 121.076 120.300 -0.017 0.000 2.439 10 Y HA -0.326 4.261 4.550 0.061 0.000 0.292 10 Y C 1.744 177.681 175.900 0.062 0.000 1.130 10 Y CA 3.025 61.134 58.100 0.016 0.000 1.254 10 Y CB -0.013 38.412 38.460 -0.058 0.000 1.000 10 Y HN -0.454 7.841 8.280 0.194 0.101 0.554 11 S N -0.312 115.474 115.700 0.143 0.000 2.383 11 S HA -0.379 4.163 4.470 0.122 0.000 0.229 11 S C 1.895 176.511 174.600 0.028 0.000 1.030 11 S CA 3.271 61.524 58.200 0.088 0.000 1.002 11 S CB -0.392 62.842 63.200 0.057 0.000 0.829 11 S HN -0.338 7.915 8.310 0.132 0.136 0.467 12 L N 0.245 121.469 121.223 0.001 0.000 2.209 12 L HA -0.130 4.193 4.340 -0.028 0.000 0.207 12 L C 0.761 177.579 176.870 -0.085 0.000 1.094 12 L CA 1.520 56.340 54.840 -0.033 0.000 0.790 12 L CB -0.016 42.027 42.059 -0.027 0.000 0.932 12 L HN -0.798 7.425 8.230 0.013 0.015 0.447 13 H N 0.720 119.633 119.070 -0.262 0.000 2.353 13 H HA -0.451 3.924 4.556 -0.302 0.000 0.298 13 H C 2.163 177.291 175.328 -0.334 0.000 1.103 13 H CA 4.508 60.304 56.048 -0.420 0.000 1.293 13 H CB 0.001 29.180 29.762 -0.971 0.000 1.372 13 H HN -0.612 7.528 8.280 -0.060 0.103 0.501 14 K N -2.987 117.329 120.400 -0.140 0.000 2.097 14 K HA -0.301 4.001 4.320 -0.029 0.000 0.205 14 K C 2.362 178.921 176.600 -0.069 0.000 1.050 14 K CA 3.058 59.317 56.287 -0.047 0.000 0.938 14 K CB -0.491 32.045 32.500 0.060 0.000 0.718 14 K HN -0.293 7.892 8.250 -0.108 0.000 0.442 15 Q N -0.366 119.395 119.800 -0.065 0.000 2.135 15 Q HA -0.249 4.071 4.340 -0.033 0.000 0.204 15 Q C 2.965 178.916 176.000 -0.082 0.000 0.981 15 Q CA 3.185 58.956 55.803 -0.054 0.000 0.856 15 Q CB -0.357 28.356 28.738 -0.042 0.000 0.902 15 Q HN -0.594 7.561 8.270 -0.059 0.079 0.425 16 I N -0.464 120.023 120.570 -0.138 0.000 2.353 16 I HA -0.524 3.583 4.170 -0.106 0.000 0.248 16 I C 1.635 177.658 176.117 -0.156 0.000 1.119 16 I CA 3.931 65.139 61.300 -0.153 0.000 1.417 16 I CB -0.338 37.530 38.000 -0.220 0.000 1.078 16 I HN -0.188 7.910 8.210 -0.169 0.011 0.421 17 N N -0.008 118.572 118.700 -0.200 0.000 2.106 17 N HA -0.353 4.302 4.740 -0.142 0.000 0.188 17 N C 1.926 177.396 175.510 -0.067 0.000 1.029 17 N CA 3.581 56.547 53.050 -0.140 0.000 0.848 17 N CB 0.397 38.804 38.487 -0.134 0.000 1.007 17 N HN -0.243 7.910 8.380 -0.255 0.075 0.423 18 R N -1.178 119.293 120.500 -0.049 0.000 2.115 18 R HA -0.108 4.223 4.340 -0.016 0.000 0.226 18 R C 2.025 178.311 176.300 -0.023 0.000 1.100 18 R CA 2.631 58.717 56.100 -0.024 0.000 0.980 18 R CB 0.131 30.424 30.300 -0.012 0.000 0.875 18 R HN 0.386 8.511 8.270 -0.059 0.110 0.445 19 G N -1.734 107.046 108.800 -0.032 0.000 2.402 19 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.216 19 G HA3 -0.154 3.852 3.960 -0.027 -0.063 0.216 19 G C 0.290 175.182 174.900 -0.014 0.000 1.162 19 G CA 1.518 46.606 45.100 -0.021 0.000 0.777 19 G HN -0.279 7.864 8.290 -0.048 0.119 0.539 20 L N -1.648 119.559 121.223 -0.026 0.000 2.990 20 L HA 0.090 4.432 4.340 0.002 0.000 0.231 20 L C -0.941 175.923 176.870 -0.010 0.000 1.341 20 L CA -0.181 54.651 54.840 -0.014 0.000 1.208 20 L CB -1.327 40.713 42.059 -0.031 0.000 1.571 20 L HN -0.539 7.664 8.230 -0.045 0.000 0.453 21 K N -1.154 119.243 120.400 -0.005 0.000 2.757 21 K HA 0.114 4.431 4.320 -0.005 0.000 0.201 21 K C 1.040 177.634 176.600 -0.009 0.000 1.495 21 K CA 1.194 57.477 56.287 -0.007 0.000 1.090 21 K CB 2.047 34.539 32.500 -0.012 0.000 1.796 21 K HN -0.459 7.710 8.250 -0.002 0.080 0.523 22 K N -0.022 120.371 120.400 -0.012 0.000 2.155 22 K HA -0.189 4.103 4.320 -0.047 0.000 0.203 22 K C 1.850 178.435 176.600 -0.026 0.000 1.052 22 K CA 3.182 59.452 56.287 -0.030 0.000 0.948 22 K CB -0.100 32.386 32.500 -0.023 0.000 0.728 22 K HN -0.622 7.623 8.250 -0.008 0.000 0.448 23 I N -1.626 118.963 120.570 0.031 0.000 2.731 23 I HA -0.217 4.031 4.170 0.131 0.000 0.260 23 I C 1.691 177.906 176.117 0.163 0.000 1.138 23 I CA 2.473 63.847 61.300 0.124 0.000 1.461 23 I CB 0.434 38.516 38.000 0.137 0.000 1.128 23 I HN -0.628 7.599 8.210 0.029 0.000 0.438 24 V N -1.344 118.624 119.914 0.090 0.000 2.323 24 V HA -0.300 3.889 4.120 0.115 0.000 0.244 24 V C 1.834 177.969 176.094 0.068 0.000 1.041 24 V CA 3.499 65.849 62.300 0.084 0.000 1.025 24 V CB -0.122 31.726 31.823 0.041 0.000 0.656 24 V HN -0.232 7.992 8.190 0.056 0.000 0.451 25 L N -1.791 119.446 121.223 0.023 0.000 2.612 25 L HA 0.054 4.403 4.340 0.014 0.000 0.230 25 L C 0.772 177.613 176.870 -0.049 0.000 1.140 25 L CA 0.766 55.605 54.840 -0.002 0.000 0.896 25 L CB -0.431 41.620 42.059 -0.013 0.000 1.065 25 L HN -0.294 7.820 8.230 0.013 0.123 0.447 26 G N -3.598 105.148 108.800 -0.089 0.000 3.020 26 G HA2 -0.000 3.806 3.960 -0.257 0.000 0.217 26 G HA3 -0.000 3.892 3.960 -0.376 -0.158 0.217 26 G C -0.679 173.937 174.900 -0.475 0.000 1.144 26 G CA 0.004 44.925 45.100 -0.298 0.000 0.760 26 G HN -0.009 8.067 8.290 -0.027 0.197 0.548 27 W N 0.510 121.806 121.300 -0.006 0.000 1.689 27 W HA 0.123 4.781 4.660 -0.005 0.000 0.294 27 W C -1.326 175.190 176.519 -0.005 0.000 0.824 27 W CA -1.164 56.178 57.345 -0.005 0.000 2.398 27 W CB 0.607 30.064 29.460 -0.006 0.000 2.375 27 W HN -0.799 7.411 8.180 0.122 0.043 0.478 28 A N 0.000 122.918 122.820 0.163 0.000 2.254 28 A HA 0.000 4.392 4.320 0.120 0.000 0.244 28 A CA 0.000 52.103 52.037 0.109 0.000 0.836 28 A CB 0.000 19.032 19.000 0.053 0.000 0.831 28 A HN 0.000 8.192 8.150 0.071 0.000 0.486