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 1udk_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEKSGScPDM SMPIPPLGIc KTLcNSDSGc PNVQKccKNG cGFMTcTTPV DATA SEQUENCE P 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 N HA 0.000 4.743 4.740 0.004 0.000 0.220 1 N C 0.000 175.512 175.510 0.004 0.000 1.280 1 N CA 0.000 53.052 53.050 0.004 0.000 0.885 1 N CB 0.000 38.489 38.487 0.004 0.000 1.341 2 E N 0.893 121.096 120.200 0.004 0.000 6.993 2 E HA -0.386 3.967 4.350 0.005 0.000 0.276 2 E C -1.153 175.449 176.600 0.003 0.000 1.113 2 E CA 0.699 57.101 56.400 0.004 0.000 1.400 2 E CB -0.095 29.607 29.700 0.004 0.000 0.936 2 E HN 0.419 8.782 8.360 0.005 0.000 0.285 3 K N 4.502 124.904 120.400 0.004 0.000 2.056 3 K HA -0.062 4.259 4.320 0.003 0.000 0.205 3 K C 0.220 176.822 176.600 0.003 0.000 1.035 3 K CA 1.749 58.038 56.287 0.003 0.000 0.955 3 K CB 0.493 32.995 32.500 0.003 0.000 0.769 3 K HN 0.331 8.762 8.250 0.004 -0.178 0.447 4 S N -4.163 111.539 115.700 0.003 0.000 3.330 4 S HA 0.068 4.539 4.470 0.003 0.000 0.259 4 S C -0.504 174.098 174.600 0.003 0.000 1.095 4 S CA 0.426 58.628 58.200 0.003 0.000 0.841 4 S CB 1.152 64.353 63.200 0.003 0.000 0.890 4 S HN 0.152 8.465 8.310 0.004 0.000 0.446 5 G N -0.136 108.667 108.800 0.004 0.000 3.341 5 G HA2 0.616 4.578 3.960 0.004 0.000 0.177 5 G HA3 0.616 4.680 3.960 0.005 -0.102 0.177 5 G C -1.917 172.987 174.900 0.005 0.000 1.236 5 G CA -0.663 44.440 45.100 0.004 0.000 0.888 5 G HN -0.189 8.104 8.290 0.004 0.000 0.644 6 S N -2.364 113.340 115.700 0.006 0.000 2.843 6 S HA 0.363 4.837 4.470 0.007 0.000 0.301 6 S C -1.207 173.398 174.600 0.009 0.000 1.206 6 S CA -1.180 57.024 58.200 0.007 0.000 0.875 6 S CB 2.405 65.609 63.200 0.006 0.000 1.248 6 S HN -0.076 8.238 8.310 0.006 0.000 0.555 7 c N 2.637 121.243 118.600 0.009 0.000 2.452 7 c HA 0.355 4.933 4.570 0.014 0.000 0.379 7 c C -1.161 172.935 174.090 0.010 0.000 1.275 7 c CA -2.941 53.395 56.329 0.012 0.000 2.056 7 c CB 0.338 42.856 42.510 0.013 0.000 2.506 7 c HN 0.380 8.615 8.230 0.009 0.000 0.560 8 P HA 0.036 4.460 4.420 0.007 0.000 0.256 8 P C -1.902 175.402 177.300 0.007 0.000 1.689 8 P CA -0.554 62.551 63.100 0.009 0.000 1.124 8 P CB -0.589 31.117 31.700 0.010 0.000 1.766 9 D N 4.113 124.516 120.400 0.005 0.000 2.368 9 D HA -0.212 4.430 4.640 0.002 0.000 0.268 9 D C -0.810 175.490 176.300 0.001 0.000 1.298 9 D CA 1.423 55.425 54.000 0.003 0.000 0.938 9 D CB 0.343 41.144 40.800 0.002 0.000 1.101 9 D HN -0.079 8.294 8.370 0.005 0.000 0.509 10 M N 3.386 122.986 119.600 0.000 0.000 1.618 10 M HA -0.021 4.458 4.480 -0.002 0.000 0.197 10 M C -0.304 175.993 176.300 -0.004 0.000 1.133 10 M CA 0.432 55.731 55.300 -0.001 0.000 0.861 10 M CB 1.349 33.950 32.600 0.001 0.000 1.687 10 M HN 0.023 8.313 8.290 -0.000 0.000 0.624 11 S N -1.677 114.020 115.700 -0.005 0.000 3.561 11 S HA -0.396 4.269 4.470 -0.012 -0.202 0.318 11 S C 0.342 174.936 174.600 -0.009 0.000 1.181 11 S CA 1.185 59.379 58.200 -0.011 0.000 0.916 11 S CB -0.730 62.460 63.200 -0.016 0.000 0.966 11 S HN -0.120 8.274 8.310 -0.002 -0.085 0.550 12 M N 0.553 120.150 119.600 -0.004 0.000 2.073 12 M HA -0.059 4.419 4.480 -0.005 0.000 0.259 12 M C -1.953 174.345 176.300 -0.002 0.000 1.079 12 M CA 2.826 58.124 55.300 -0.003 0.000 1.131 12 M CB -0.696 31.904 32.600 0.000 0.000 1.316 12 M HN -0.006 8.252 8.290 -0.002 0.031 0.415 13 P HA -0.014 4.409 4.420 0.005 0.000 0.271 13 P C -1.570 175.731 177.300 0.002 0.000 1.233 13 P CA 0.078 63.181 63.100 0.006 0.000 0.764 13 P CB -0.415 31.293 31.700 0.013 0.000 0.825 14 I N 3.667 124.237 120.570 -0.001 0.000 2.466 14 I HA 0.325 4.486 4.170 -0.015 0.000 0.279 14 I C -1.871 174.247 176.117 0.002 0.000 1.033 14 I CA -2.804 58.491 61.300 -0.009 0.000 1.123 14 I CB 1.194 39.184 38.000 -0.018 0.000 1.237 14 I HN -0.114 8.097 8.210 0.002 0.000 0.460 15 P HA 0.221 4.657 4.420 0.027 0.000 0.269 15 P C -1.287 176.024 177.300 0.019 0.000 1.252 15 P CA -1.436 61.681 63.100 0.028 0.000 0.780 15 P CB -0.161 31.577 31.700 0.063 0.000 0.829 16 P HA -0.035 4.387 4.420 0.003 0.000 0.222 16 P C 0.089 177.399 177.300 0.017 0.000 1.153 16 P CA 0.464 63.569 63.100 0.010 0.000 0.798 16 P CB 0.254 31.958 31.700 0.007 0.000 0.796 17 L N 0.184 121.421 121.223 0.024 0.000 2.492 17 L HA -0.045 4.307 4.340 0.021 0.000 0.280 17 L C 0.570 177.463 176.870 0.037 0.000 1.240 17 L CA 0.017 54.874 54.840 0.028 0.000 0.831 17 L CB 0.840 42.917 42.059 0.030 0.000 1.100 17 L HN -0.672 7.547 8.230 0.025 0.027 0.505 18 G N 3.675 112.496 108.800 0.034 0.000 2.661 18 G HA2 0.010 3.994 3.960 0.040 0.000 0.292 18 G HA3 0.010 3.990 3.960 0.033 0.000 0.292 18 G C -0.752 174.184 174.900 0.061 0.000 0.781 18 G CA 0.356 45.480 45.100 0.041 0.000 1.860 18 G HN 0.239 8.545 8.290 0.027 0.000 0.512 19 I N 3.461 124.089 120.570 0.097 0.000 2.542 19 I HA 0.122 4.359 4.170 0.111 0.000 0.278 19 I C -1.082 175.220 176.117 0.309 0.000 1.069 19 I CA -0.375 61.020 61.300 0.158 0.000 1.100 19 I CB 1.317 39.416 38.000 0.164 0.000 1.204 19 I HN -0.472 7.772 8.210 0.089 0.020 0.470 20 c N 8.916 127.680 118.600 0.272 0.000 3.335 20 c HA 0.205 5.160 4.570 0.641 0.000 0.217 20 c C -1.258 173.021 174.090 0.315 0.000 1.330 20 c CA -0.049 56.504 56.329 0.375 0.000 1.470 20 c CB -0.875 41.733 42.510 0.164 0.000 1.806 20 c HN 0.309 8.637 8.230 0.164 0.000 0.468 21 K N 3.452 123.987 120.400 0.225 0.000 2.616 21 K HA 0.174 4.541 4.320 0.079 0.000 0.255 21 K C -1.424 174.916 176.600 -0.434 0.000 0.995 21 K CA -0.118 56.144 56.287 -0.041 0.000 0.860 21 K CB 2.390 34.852 32.500 -0.063 0.000 1.264 21 K HN -0.388 7.968 8.250 0.175 0.000 0.451 22 T N 4.256 118.678 114.554 -0.220 0.000 2.589 22 T HA -0.149 3.873 4.350 -0.546 0.000 0.342 22 T C -0.694 173.848 174.700 -0.263 0.000 1.044 22 T CA 1.617 63.553 62.100 -0.273 0.000 1.020 22 T CB 0.809 69.673 68.868 -0.006 0.000 1.070 22 T HN 0.216 8.459 8.240 0.005 0.000 0.524 23 L N -5.217 115.900 121.223 -0.177 0.000 1.791 23 L HA 0.338 4.613 4.340 -0.110 0.000 0.194 23 L C -0.239 176.589 176.870 -0.070 0.000 1.229 23 L CA 0.081 54.844 54.840 -0.128 0.000 1.234 23 L CB 1.030 42.993 42.059 -0.160 0.000 2.550 23 L HN -0.193 7.958 8.230 -0.131 0.000 0.511 24 c N -2.453 116.114 118.600 -0.055 0.000 2.349 24 c HA 0.250 4.805 4.570 -0.025 0.000 0.361 24 c C -1.647 172.439 174.090 -0.006 0.000 1.189 24 c CA -1.737 54.578 56.329 -0.024 0.000 2.155 24 c CB 2.167 44.668 42.510 -0.015 0.000 2.336 24 c HN -0.124 8.064 8.230 -0.069 0.000 0.540 25 N N -1.479 117.221 118.700 -0.000 0.000 2.227 25 N HA 0.002 4.749 4.740 0.013 0.000 0.196 25 N C -1.664 173.853 175.510 0.011 0.000 1.142 25 N CA 0.582 53.636 53.050 0.007 0.000 0.887 25 N CB 1.154 39.643 38.487 0.004 0.000 1.022 25 N HN 0.324 8.701 8.380 -0.004 0.000 0.500 26 S N -3.329 112.376 115.700 0.009 0.000 2.655 26 S HA -0.036 4.442 4.470 0.014 0.000 0.263 26 S C -1.366 173.239 174.600 0.008 0.000 1.091 26 S CA -0.184 58.022 58.200 0.010 0.000 0.865 26 S CB 1.421 64.626 63.200 0.008 0.000 1.146 26 S HN -0.749 7.564 8.310 0.005 0.000 0.482 27 D N 2.524 122.928 120.400 0.008 0.000 2.106 27 D HA -0.323 4.321 4.640 0.007 0.000 0.191 27 D C 1.907 178.209 176.300 0.003 0.000 0.997 27 D CA 3.485 57.489 54.000 0.006 0.000 0.834 27 D CB 0.082 40.886 40.800 0.006 0.000 0.956 27 D HN 0.585 8.960 8.370 0.009 0.000 0.448 28 S N -3.226 112.475 115.700 0.003 0.000 2.469 28 S HA -0.251 4.219 4.470 0.000 0.000 0.238 28 S C 1.249 175.849 174.600 -0.001 0.000 0.998 28 S CA 1.819 60.020 58.200 0.001 0.000 0.957 28 S CB -0.476 62.724 63.200 0.001 0.000 0.764 28 S HN 0.132 8.444 8.310 0.003 0.000 0.514 29 G N 0.865 109.665 108.800 -0.001 0.000 2.408 29 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.215 29 G HA3 -0.039 3.934 3.960 -0.004 -0.015 0.215 29 G C 0.412 175.308 174.900 -0.007 0.000 1.156 29 G CA 0.098 45.196 45.100 -0.004 0.000 0.793 29 G HN -0.538 7.561 8.290 0.001 0.192 0.535 30 c N 3.045 121.643 118.600 -0.005 0.000 2.652 30 c HA 0.251 4.814 4.570 -0.012 0.000 0.412 30 c C -1.749 172.337 174.090 -0.006 0.000 1.294 30 c CA -0.924 55.401 56.329 -0.007 0.000 2.127 30 c CB -1.138 41.370 42.510 -0.002 0.000 2.691 30 c HN -0.419 7.716 8.230 -0.001 0.094 0.615 31 P HA 0.141 4.558 4.420 -0.007 0.000 0.293 31 P C 0.326 177.624 177.300 -0.005 0.000 1.304 31 P CA -0.417 62.678 63.100 -0.007 0.000 0.767 31 P CB 1.212 32.907 31.700 -0.010 0.000 1.247 32 N N -2.458 116.240 118.700 -0.004 0.000 2.776 32 N HA -0.464 4.274 4.740 -0.003 0.000 0.168 32 N C 0.054 175.564 175.510 -0.001 0.000 0.289 32 N CA 3.055 56.104 53.050 -0.003 0.000 1.789 32 N CB -0.794 37.691 38.487 -0.003 0.000 1.284 32 N HN 0.378 8.755 8.380 -0.005 0.000 0.405 33 V N 1.000 120.913 119.914 -0.000 0.000 4.274 33 V HA 0.039 4.160 4.120 0.001 0.000 0.634 33 V C -2.619 173.477 176.094 0.003 0.000 1.973 33 V CA -0.661 61.640 62.300 0.001 0.000 2.674 33 V CB 0.798 32.622 31.823 0.001 0.000 1.069 33 V HN -0.150 8.040 8.190 -0.000 0.000 0.599 34 Q N 1.266 121.068 119.800 0.002 0.000 2.259 34 Q HA 0.337 4.767 4.340 0.006 -0.086 0.249 34 Q C -0.827 175.177 176.000 0.007 0.000 0.914 34 Q CA -0.206 55.600 55.803 0.005 0.000 0.904 34 Q CB 1.758 30.498 28.738 0.004 0.000 1.213 34 Q HN -0.342 7.928 8.270 0.001 0.000 0.428 35 K N 1.352 121.758 120.400 0.010 0.000 2.118 35 K HA 0.195 4.668 4.320 0.010 -0.147 0.264 35 K C -0.943 175.668 176.600 0.018 0.000 1.000 35 K CA -1.284 55.010 56.287 0.013 0.000 0.929 35 K CB 1.834 34.342 32.500 0.013 0.000 1.021 35 K HN -0.157 8.100 8.250 0.012 0.000 0.463 36 c N 3.469 122.080 118.600 0.019 0.000 2.200 36 c HA 0.698 5.509 4.570 0.030 -0.223 0.328 36 c C -0.162 173.950 174.090 0.036 0.000 1.148 36 c CA -0.543 55.802 56.329 0.026 0.000 1.624 36 c CB -1.571 40.951 42.510 0.020 0.000 2.167 36 c HN 0.379 8.618 8.230 0.015 0.000 0.484 37 c N 8.523 127.153 118.600 0.050 0.000 3.235 37 c HA 0.422 5.018 4.570 0.043 0.000 0.351 37 c C -2.431 171.707 174.090 0.080 0.000 1.520 37 c CA -1.453 54.907 56.329 0.052 0.000 1.474 37 c CB 4.208 46.740 42.510 0.037 0.000 2.019 37 c HN 0.480 8.745 8.230 0.057 0.000 0.446 38 K N 1.780 122.213 120.400 0.056 0.000 2.419 38 K HA 0.448 5.056 4.320 0.103 -0.225 0.244 38 K C -1.095 175.508 176.600 0.005 0.000 1.045 38 K CA -0.431 55.883 56.287 0.046 0.000 1.004 38 K CB -0.007 32.501 32.500 0.013 0.000 1.376 38 K HN 0.398 8.670 8.250 0.036 0.000 0.460 39 N N 4.954 123.668 118.700 0.024 0.000 2.672 39 N HA 0.254 4.972 4.740 -0.036 0.000 0.295 39 N C -1.131 174.365 175.510 -0.022 0.000 1.924 39 N CA 0.054 53.102 53.050 -0.004 0.000 0.851 39 N CB 1.207 39.710 38.487 0.027 0.000 1.281 39 N HN 0.058 8.495 8.380 0.096 0.000 0.494 40 G N -1.620 107.066 108.800 -0.191 0.000 3.507 40 G HA2 0.153 4.042 3.960 -0.120 0.000 0.162 40 G HA3 0.153 3.938 3.960 -0.292 0.000 0.162 40 G C -1.859 172.709 174.900 -0.554 0.000 1.230 40 G CA 0.934 45.849 45.100 -0.308 0.000 1.412 40 G HN -0.207 7.929 8.290 -0.257 0.000 0.723 41 c N 1.788 119.667 118.600 -1.202 0.000 2.435 41 c HA 0.144 4.473 4.570 -0.402 0.000 0.326 41 c C 1.282 174.976 174.090 -0.660 0.000 1.328 41 c CA -0.742 55.136 56.329 -0.751 0.000 1.741 41 c CB -2.233 40.006 42.510 -0.452 0.000 1.998 41 c HN 0.112 6.839 8.230 -2.505 0.000 0.585 42 G N 0.490 108.908 108.800 -0.638 0.000 2.149 42 G HA2 -0.275 3.554 3.960 -0.219 0.000 0.235 42 G HA3 -0.275 3.563 3.960 -0.204 0.000 0.235 42 G C -1.947 172.846 174.900 -0.177 0.000 1.018 42 G CA 0.347 45.264 45.100 -0.305 0.000 0.728 42 G HN 0.142 7.914 8.290 -0.702 0.097 0.508 43 F N -6.376 113.574 119.950 -0.000 0.000 2.671 43 F HA 0.359 4.886 4.527 -0.000 0.000 0.373 43 F C -1.994 173.806 175.800 -0.000 0.000 1.122 43 F CA -4.430 53.570 58.000 -0.000 0.000 1.082 43 F CB 1.399 40.399 39.000 -0.000 0.000 1.399 43 F HN -0.878 6.815 8.300 -1.012 0.000 0.509 44 M N 0.915 120.726 119.600 0.351 0.000 2.152 44 M HA 0.454 5.237 4.480 0.192 -0.188 0.354 44 M C -0.921 175.440 176.300 0.103 0.000 1.173 44 M CA -0.232 55.180 55.300 0.186 0.000 1.110 44 M CB 0.651 33.305 32.600 0.090 0.000 1.366 44 M HN 0.302 8.764 8.290 0.288 0.000 0.415 45 T N 3.425 118.073 114.554 0.157 0.000 2.919 45 T HA 0.381 4.684 4.350 -0.079 0.000 0.282 45 T C -2.262 172.462 174.700 0.041 0.000 1.020 45 T CA -1.683 60.432 62.100 0.025 0.000 0.994 45 T CB 2.831 71.724 68.868 0.042 0.000 1.180 45 T HN 0.411 8.812 8.240 0.268 0.000 0.566 46 c N 0.806 119.412 118.600 0.010 0.000 2.401 46 c HA 0.806 5.603 4.570 0.018 -0.215 0.365 46 c C 0.374 174.481 174.090 0.029 0.000 1.250 46 c CA -1.105 55.233 56.329 0.015 0.000 2.131 46 c CB 0.506 43.014 42.510 -0.003 0.000 2.445 46 c HN 0.324 8.543 8.230 -0.019 0.000 0.550 47 T N 2.502 117.072 114.554 0.027 0.000 2.778 47 T HA 0.328 4.696 4.350 0.029 0.000 0.293 47 T C -1.529 173.182 174.700 0.018 0.000 1.144 47 T CA -1.720 60.396 62.100 0.028 0.000 1.010 47 T CB 1.398 70.287 68.868 0.034 0.000 1.325 47 T HN 0.871 9.124 8.240 0.022 0.000 0.515 48 T N 3.730 118.294 114.554 0.017 0.000 2.851 48 T HA 0.217 4.574 4.350 0.010 0.000 0.298 48 T C -1.657 173.050 174.700 0.011 0.000 0.977 48 T CA -1.697 60.411 62.100 0.012 0.000 1.126 48 T CB -0.077 68.797 68.868 0.011 0.000 0.916 48 T HN -0.065 8.187 8.240 0.019 0.000 0.529 49 P HA -0.024 4.538 4.420 0.009 -0.136 0.276 49 P C -1.470 175.834 177.300 0.007 0.000 1.235 49 P CA -0.757 62.347 63.100 0.008 0.000 0.772 49 P CB 0.962 32.666 31.700 0.006 0.000 0.871 50 V N 4.392 124.310 119.914 0.007 0.000 2.483 50 V HA 0.525 4.649 4.120 0.006 0.000 0.295 50 V C -1.563 174.534 176.094 0.005 0.000 1.035 50 V CA -4.060 58.243 62.300 0.006 0.000 0.896 50 V CB 2.350 34.177 31.823 0.006 0.000 0.986 50 V HN 0.010 8.205 8.190 0.008 0.000 0.447 51 P HA 0.000 4.422 4.420 0.003 0.000 0.216 51 P CA 0.000 63.102 63.100 0.003 0.000 0.800 51 P CB 0.000 31.702 31.700 0.003 0.000 0.726