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 1xcq_1_S DATA FIRST_RESID 2 DATA SEQUENCE STNPKPQRKT KRNTNRRPQD VKFPGGGQIV GGVYLLPRRG PRLG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 T N 3.453 118.007 114.554 0.000 0.000 11.382 3 T HA -0.308 4.042 4.350 0.000 0.000 0.352 3 T C 0.161 174.862 174.700 0.000 0.000 1.491 3 T CA 2.600 64.700 62.100 0.000 0.000 1.964 3 T CB -1.489 67.379 68.868 0.001 0.000 2.276 3 T HN 2.332 nan 8.240 nan 0.000 0.335 4 N N 1.272 119.972 118.700 0.001 0.000 2.648 4 N HA -0.112 4.628 4.740 0.000 0.000 0.265 4 N C -1.256 174.255 175.510 0.001 0.000 1.100 4 N CA 0.961 54.011 53.050 0.001 0.000 0.715 4 N CB -0.526 37.962 38.487 0.000 0.000 0.881 4 N HN 0.692 nan 8.380 nan 0.000 0.548 5 P HA 0.117 nan 4.420 nan 0.000 0.302 5 P C -0.036 177.264 177.300 0.001 0.000 1.393 5 P CA 0.523 63.623 63.100 0.001 0.000 0.818 5 P CB 0.303 32.004 31.700 0.001 0.000 1.974 6 K N -0.955 119.445 120.400 0.001 0.000 2.589 6 K HA 0.233 4.553 4.320 0.000 0.000 0.198 6 K C -1.545 175.056 176.600 0.001 0.000 1.114 6 K CA -0.813 55.475 56.287 0.001 0.000 1.070 6 K CB 0.139 32.639 32.500 0.001 0.000 0.860 6 K HN 0.361 nan 8.250 nan 0.000 0.536 7 P HA -0.312 nan 4.420 nan 0.000 0.298 7 P C 0.250 177.551 177.300 0.002 0.000 1.937 7 P CA 1.357 64.458 63.100 0.002 0.000 1.742 7 P CB 0.105 31.806 31.700 0.002 0.000 0.289 8 Q N -1.530 118.271 119.800 0.002 0.000 2.631 8 Q HA 0.320 4.660 4.340 0.000 0.000 0.220 8 Q C 0.196 176.198 176.000 0.003 0.000 0.819 8 Q CA 0.724 56.528 55.803 0.002 0.000 0.914 8 Q CB 0.170 28.909 28.738 0.002 0.000 1.248 8 Q HN 0.516 nan 8.270 nan 0.000 0.629 9 R N 0.220 120.722 120.500 0.003 0.000 4.093 9 R HA -0.163 4.177 4.340 0.000 0.000 0.398 9 R C -0.567 175.736 176.300 0.004 0.000 0.243 9 R CA 0.989 57.092 56.100 0.004 0.000 1.273 9 R CB -0.691 29.612 30.300 0.004 0.000 1.180 9 R HN 0.391 nan 8.270 nan 0.000 0.470 10 K N -1.504 118.899 120.400 0.006 0.000 2.522 10 K HA -0.353 3.967 4.320 0.000 0.000 0.116 10 K C 0.129 176.732 176.600 0.004 0.000 1.325 10 K CA 2.048 58.339 56.287 0.006 0.000 0.759 10 K CB -1.522 30.983 32.500 0.007 0.000 0.481 10 K HN 0.838 nan 8.250 nan 0.000 1.046 11 T N -1.141 113.415 114.554 0.004 0.000 3.484 11 T HA 0.107 4.457 4.350 0.000 0.000 0.123 11 T C 0.672 175.373 174.700 0.001 0.000 0.695 11 T CA 0.163 62.264 62.100 0.002 0.000 0.749 11 T CB -0.345 68.523 68.868 0.001 0.000 0.945 11 T HN 0.492 nan 8.240 nan 0.000 0.241 12 K N 1.684 122.084 120.400 -0.000 0.000 2.530 12 K HA 0.415 4.735 4.320 0.000 0.000 0.218 12 K C 1.679 178.279 176.600 0.000 0.000 1.064 12 K CA 0.295 56.581 56.287 -0.001 0.000 1.084 12 K CB -0.018 32.480 32.500 -0.004 0.000 1.392 12 K HN 0.390 nan 8.250 nan 0.000 0.465 13 R N -0.410 120.090 120.500 0.000 0.000 2.539 13 R HA 0.439 4.779 4.340 0.000 0.000 0.342 13 R C -0.209 176.095 176.300 0.007 0.000 0.941 13 R CA -0.170 55.931 56.100 0.002 0.000 1.146 13 R CB 0.262 30.562 30.300 0.001 0.000 1.541 13 R HN 0.129 nan 8.270 nan 0.000 0.525 14 N N -0.164 118.541 118.700 0.009 0.000 3.678 14 N HA 0.176 4.917 4.740 0.000 0.000 0.356 14 N C -1.797 173.728 175.510 0.024 0.000 1.266 14 N CA -0.045 53.016 53.050 0.018 0.000 0.692 14 N CB 1.243 39.738 38.487 0.014 0.000 3.241 14 N HN 0.152 nan 8.380 nan 0.000 0.466 15 T N -0.936 113.638 114.554 0.033 0.000 3.483 15 T HA 0.659 5.009 4.350 0.000 0.000 0.329 15 T C -1.943 172.761 174.700 0.006 0.000 1.014 15 T CA -0.900 61.220 62.100 0.035 0.000 1.056 15 T CB 0.036 68.948 68.868 0.073 0.000 1.090 15 T HN 0.773 nan 8.240 nan 0.000 0.460 16 N N 1.936 120.596 118.700 -0.067 0.000 3.134 16 N HA 0.467 5.207 4.740 0.000 0.000 0.235 16 N C -0.053 175.360 175.510 -0.162 0.000 1.092 16 N CA -1.184 51.747 53.050 -0.198 0.000 1.038 16 N CB 1.570 39.760 38.487 -0.495 0.000 1.684 16 N HN 0.808 nan 8.380 nan 0.000 0.551 17 R N -0.241 120.171 120.500 -0.148 0.000 3.224 17 R HA -0.203 4.137 4.340 0.000 0.000 0.473 17 R C 0.275 176.550 176.300 -0.042 0.000 0.599 17 R CA 1.721 57.766 56.100 -0.091 0.000 1.436 17 R CB -0.840 29.404 30.300 -0.094 0.000 2.091 17 R HN 0.861 nan 8.270 nan 0.000 0.386 18 R N -0.710 119.774 120.500 -0.026 0.000 3.749 18 R HA 0.235 4.575 4.340 0.000 0.000 0.142 18 R C -1.190 175.110 176.300 0.000 0.000 0.750 18 R CA 0.354 56.447 56.100 -0.012 0.000 1.004 18 R CB 0.249 30.540 30.300 -0.015 0.000 1.509 18 R HN 0.321 nan 8.270 nan 0.000 0.494 19 P HA 0.236 nan 4.420 nan 0.000 0.298 19 P C -1.301 176.008 177.300 0.016 0.000 1.310 19 P CA 0.112 63.217 63.100 0.009 0.000 0.991 19 P CB 1.276 32.980 31.700 0.006 0.000 1.512 20 Q N -0.339 119.475 119.800 0.023 0.000 2.527 20 Q HA 0.389 4.729 4.340 0.000 0.000 0.280 20 Q C -1.801 174.226 176.000 0.046 0.000 0.977 20 Q CA -0.781 55.040 55.803 0.030 0.000 0.837 20 Q CB 0.738 29.489 28.738 0.023 0.000 1.454 20 Q HN -0.223 nan 8.270 nan 0.000 0.387 21 D N 0.356 120.780 120.400 0.041 0.000 4.288 21 D HA -0.113 4.527 4.640 0.000 0.000 0.248 21 D C -0.099 176.231 176.300 0.050 0.000 1.054 21 D CA 0.822 54.847 54.000 0.041 0.000 1.179 21 D CB -0.958 39.868 40.800 0.043 0.000 0.859 21 D HN 0.739 nan 8.370 nan 0.000 0.402 22 V N 1.650 121.586 119.914 0.036 0.000 5.257 22 V HA -0.403 3.717 4.120 0.000 0.000 0.265 22 V C 2.246 178.377 176.094 0.061 0.000 0.646 22 V CA 1.957 64.276 62.300 0.031 0.000 0.650 22 V CB -0.881 30.945 31.823 0.005 0.000 0.424 22 V HN 0.778 nan 8.190 nan 0.000 0.862 23 K N -0.014 120.448 120.400 0.103 0.000 2.303 23 K HA -0.265 4.055 4.320 0.000 0.000 0.196 23 K C 0.465 177.309 176.600 0.406 0.000 0.688 23 K CA 2.891 59.292 56.287 0.190 0.000 1.007 23 K CB -0.244 32.341 32.500 0.142 0.000 0.582 23 K HN 0.621 nan 8.250 nan 0.000 0.876 24 F N 0.926 120.878 119.950 0.003 0.000 3.015 24 F HA 0.263 4.790 4.527 0.000 0.000 0.415 24 F C -2.112 173.690 175.800 0.004 0.000 1.185 24 F CA -1.181 56.822 58.000 0.004 0.000 1.188 24 F CB 0.945 39.947 39.000 0.003 0.000 2.558 24 F HN 0.148 nan 8.300 nan 0.000 0.587 25 P HA 0.912 nan 4.420 nan 0.000 0.292 25 P C -0.007 177.256 177.300 -0.061 0.000 1.300 25 P CA -0.226 62.871 63.100 -0.005 0.000 0.900 25 P CB 2.744 34.445 31.700 0.001 0.000 1.139 26 G N -0.116 108.664 108.800 -0.034 0.000 1.924 26 G HA2 0.345 4.305 3.960 0.000 0.000 0.077 26 G HA3 0.345 4.305 3.960 0.000 0.000 0.077 26 G C 0.265 175.157 174.900 -0.014 0.000 1.448 26 G CA 0.628 45.704 45.100 -0.040 0.000 1.087 26 G HN 1.208 nan 8.290 nan 0.000 0.304 27 G N -0.382 108.417 108.800 -0.003 0.000 2.155 27 G HA2 0.568 4.528 3.960 0.000 0.000 0.130 27 G HA3 0.568 4.528 3.960 0.000 0.000 0.130 27 G C 1.152 176.057 174.900 0.009 0.000 1.027 27 G CA 0.938 46.043 45.100 0.009 0.000 0.705 27 G HN 2.496 nan 8.290 nan 0.000 0.496 28 G N -1.187 107.616 108.800 0.006 0.000 2.367 28 G HA2 0.605 4.565 3.960 0.000 0.000 0.272 28 G HA3 0.605 4.565 3.960 0.000 0.000 0.272 28 G C -0.624 174.274 174.900 -0.003 0.000 1.271 28 G CA 0.462 45.565 45.100 0.005 0.000 0.893 28 G HN 0.603 nan 8.290 nan 0.000 0.485 29 Q N -1.278 118.521 119.800 -0.002 0.000 3.067 29 Q HA 0.878 5.218 4.340 0.000 0.000 0.200 29 Q C -0.344 175.652 176.000 -0.006 0.000 1.068 29 Q CA -0.468 55.334 55.803 -0.002 0.000 0.800 29 Q CB 1.714 30.457 28.738 0.009 0.000 2.832 29 Q HN 1.396 nan 8.270 nan 0.000 0.405 30 I N -0.651 119.921 120.570 0.003 0.000 2.175 30 I HA 0.092 4.262 4.170 0.000 0.000 0.206 30 I C -1.284 174.848 176.117 0.025 0.000 1.381 30 I CA -0.082 61.226 61.300 0.014 0.000 1.412 30 I CB -0.240 37.762 38.000 0.003 0.000 1.853 30 I HN 0.413 nan 8.210 nan 0.000 0.368 31 V N 5.675 125.610 119.914 0.035 0.000 4.012 31 V HA 0.614 4.734 4.120 0.000 0.000 0.284 31 V C 1.668 177.795 176.094 0.055 0.000 1.020 31 V CA 1.806 64.130 62.300 0.039 0.000 1.039 31 V CB 0.334 32.181 31.823 0.040 0.000 1.203 31 V HN 1.588 nan 8.190 nan 0.000 0.456 32 G N -0.044 108.783 108.800 0.046 0.000 2.539 32 G HA2 0.010 3.970 3.960 0.000 0.000 0.256 32 G HA3 0.010 3.970 3.960 0.000 0.000 0.256 32 G C 0.609 175.507 174.900 -0.004 0.000 1.233 32 G CA 0.070 45.197 45.100 0.045 0.000 0.936 32 G HN 1.725 nan 8.290 nan 0.000 0.571 33 G N -2.834 105.928 108.800 -0.063 0.000 2.482 33 G HA2 0.484 4.444 3.960 0.000 0.000 0.184 33 G HA3 0.484 4.444 3.960 0.000 0.000 0.184 33 G C 1.389 176.219 174.900 -0.117 0.000 1.331 33 G CA 1.647 46.689 45.100 -0.096 0.000 0.668 33 G HN 1.838 nan 8.290 nan 0.000 0.631 34 V N 0.206 119.986 119.914 -0.223 0.000 2.672 34 V HA 0.313 4.433 4.120 0.000 0.000 0.242 34 V C 0.574 176.631 176.094 -0.061 0.000 1.059 34 V CA -0.071 62.133 62.300 -0.160 0.000 1.081 34 V CB -0.596 31.112 31.823 -0.192 0.000 0.752 34 V HN 0.242 nan 8.190 nan 0.000 0.472 35 Y N 3.830 124.122 120.300 -0.014 0.000 2.861 35 Y HA 0.265 4.815 4.550 -0.000 0.000 0.375 35 Y C 0.150 176.039 175.900 -0.018 0.000 1.293 35 Y CA 0.349 58.441 58.100 -0.014 0.000 1.651 35 Y CB -0.879 37.574 38.460 -0.012 0.000 1.156 35 Y HN 0.139 nan 8.280 nan 0.000 0.533 36 L N 3.469 124.770 121.223 0.129 0.000 1.337 36 L HA -0.161 4.179 4.340 0.000 0.000 0.570 36 L C -0.931 175.954 176.870 0.025 0.000 0.998 36 L CA -0.329 54.545 54.840 0.057 0.000 1.212 36 L CB -0.852 41.231 42.059 0.039 0.000 2.086 36 L HN 0.467 nan 8.230 nan 0.000 1.091 37 L N 4.466 125.699 121.223 0.017 0.000 2.483 37 L HA 0.176 4.516 4.340 0.000 0.000 0.275 37 L C -0.337 176.528 176.870 -0.008 0.000 1.220 37 L CA -0.259 54.583 54.840 0.003 0.000 0.833 37 L CB -0.336 41.725 42.059 0.003 0.000 1.102 37 L HN 0.490 nan 8.230 nan 0.000 0.490 38 P HA 0.003 nan 4.420 nan 0.000 0.210 38 P C 0.740 178.028 177.300 -0.020 0.000 1.141 38 P CA 0.671 63.758 63.100 -0.022 0.000 0.757 38 P CB 0.383 32.072 31.700 -0.018 0.000 0.567 39 R N -2.961 117.529 120.500 -0.016 0.000 2.834 39 R HA 0.462 4.802 4.340 0.000 0.000 0.120 39 R C 0.792 177.088 176.300 -0.007 0.000 1.716 39 R CA 0.211 56.304 56.100 -0.012 0.000 1.406 39 R CB -0.401 29.892 30.300 -0.012 0.000 1.249 39 R HN 0.138 nan 8.270 nan 0.000 0.451 40 R N -2.497 118.000 120.500 -0.005 0.000 4.122 40 R HA -0.094 4.246 4.340 0.000 0.000 0.238 40 R C -0.937 175.363 176.300 -0.001 0.000 0.241 40 R CA 0.858 56.956 56.100 -0.003 0.000 0.858 40 R CB -1.782 28.516 30.300 -0.003 0.000 1.064 40 R HN 0.737 nan 8.270 nan 0.000 0.528 41 G N -0.147 108.652 108.800 -0.001 0.000 2.339 41 G HA2 0.393 4.353 3.960 0.000 0.000 0.302 41 G HA3 0.393 4.353 3.960 0.000 0.000 0.302 41 G C -2.948 171.952 174.900 0.000 0.000 1.425 41 G CA -0.498 44.602 45.100 0.000 0.000 0.899 41 G HN 0.527 nan 8.290 nan 0.000 0.619 42 P HA 0.408 nan 4.420 nan 0.000 0.278 42 P C -0.204 177.096 177.300 0.001 0.000 1.270 42 P CA -0.226 62.874 63.100 0.001 0.000 0.800 42 P CB 0.184 31.884 31.700 0.001 0.000 1.142 43 R N -1.458 119.042 120.500 0.001 0.000 1.238 43 R HA -0.143 4.197 4.340 0.000 0.000 0.414 43 R C -0.610 175.690 176.300 0.001 0.000 1.344 43 R CA 0.071 56.172 56.100 0.001 0.000 1.242 43 R CB -1.881 28.420 30.300 0.001 0.000 3.546 43 R HN 0.650 nan 8.270 nan 0.000 0.491 44 L N -0.082 121.142 121.223 0.000 0.000 2.041 44 L HA -0.174 4.166 4.340 0.000 0.000 0.469 44 L C 1.139 178.009 176.870 0.000 0.000 1.003 44 L CA 2.476 57.316 54.840 0.000 0.000 1.241 44 L CB -1.070 40.989 42.059 0.000 0.000 1.215 44 L HN 1.510 nan 8.230 nan 0.000 0.624 45 G N 0.000 108.800 108.800 0.000 0.000 0.000 45 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 45 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 45 G CA 0.000 45.100 45.100 0.000 0.000 0.000 45 G HN 0.000 nan 8.290 nan 0.000 0.000