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 1hs5_5_B DATA FIRST_RESID 1 DATA SEQUENCE DGEYFTLQIR GRERFEQFRE RNEALELKDA QAGK 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 D HA 0.000 4.644 4.640 0.007 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 G N 0.859 109.667 108.800 0.014 0.000 2.433 2 G HA2 0.287 4.244 3.960 -0.005 0.000 0.306 2 G HA3 0.287 4.253 3.960 0.010 0.000 0.306 2 G C -1.741 173.181 174.900 0.037 0.000 1.627 2 G CA -0.647 44.459 45.100 0.010 0.000 0.893 2 G HN -0.038 8.264 8.290 0.021 0.000 0.648 3 E N -0.510 119.675 120.200 -0.024 0.000 2.243 3 E HA 0.716 5.083 4.350 0.029 0.000 0.260 3 E C -1.182 175.317 176.600 -0.168 0.000 0.985 3 E CA -0.858 55.487 56.400 -0.092 0.000 0.858 3 E CB 2.488 32.058 29.700 -0.217 0.000 1.210 3 E HN 0.511 8.836 8.360 -0.058 0.000 0.411 4 Y N -2.161 117.885 120.300 -0.424 0.000 2.889 4 Y HA 0.622 4.633 4.550 -0.899 0.000 0.317 4 Y C -1.505 173.939 175.900 -0.760 0.000 1.414 4 Y CA -1.302 56.410 58.100 -0.647 0.000 1.091 4 Y CB 0.894 39.188 38.460 -0.277 0.000 1.358 4 Y HN 0.205 7.810 8.280 -1.126 0.000 0.487 5 F N -0.892 119.135 119.950 0.128 0.000 2.631 5 F HA 0.741 5.219 4.527 -0.081 0.000 0.350 5 F C -0.712 175.156 175.800 0.113 0.000 1.080 5 F CA -1.204 56.813 58.000 0.028 0.000 1.026 5 F CB 2.864 41.887 39.000 0.039 0.000 1.347 5 F HN 0.275 8.580 8.300 0.009 0.000 0.501 6 T N 0.807 115.526 114.554 0.274 0.000 2.840 6 T HA 0.363 4.832 4.350 0.197 0.000 0.317 6 T C -2.052 172.711 174.700 0.105 0.000 1.401 6 T CA -0.443 61.765 62.100 0.181 0.000 1.028 6 T CB 2.744 71.703 68.868 0.151 0.000 1.317 6 T HN -0.073 8.332 8.240 0.276 0.000 0.495 7 L N 1.575 122.836 121.223 0.064 0.000 2.359 7 L HA 0.349 4.683 4.340 -0.011 0.000 0.256 7 L C -1.817 175.039 176.870 -0.024 0.000 1.026 7 L CA -0.768 54.067 54.840 -0.008 0.000 0.828 7 L CB 2.469 44.497 42.059 -0.051 0.000 1.406 7 L HN 0.095 8.373 8.230 0.079 0.000 0.413 8 Q N 1.687 121.445 119.800 -0.069 0.000 2.305 8 Q HA 0.419 4.761 4.340 0.004 0.000 0.271 8 Q C -1.463 174.481 176.000 -0.094 0.000 1.046 8 Q CA -0.439 55.339 55.803 -0.042 0.000 0.798 8 Q CB 1.786 30.511 28.738 -0.021 0.000 1.286 8 Q HN 0.173 8.383 8.270 -0.101 0.000 0.435 9 I N 2.297 122.848 120.570 -0.033 0.000 2.910 9 I HA 0.347 4.439 4.170 -0.131 0.000 0.310 9 I C 0.098 176.219 176.117 0.006 0.000 1.043 9 I CA -0.398 60.878 61.300 -0.040 0.000 1.053 9 I CB 2.263 40.318 38.000 0.091 0.000 1.242 9 I HN 0.120 8.356 8.210 0.043 0.000 0.452 10 R N 1.194 121.700 120.500 0.010 0.000 2.531 10 R HA 0.240 4.574 4.340 -0.011 0.000 0.316 10 R C -1.109 175.201 176.300 0.017 0.000 0.955 10 R CA -0.363 55.739 56.100 0.003 0.000 1.120 10 R CB 1.326 31.626 30.300 -0.000 0.000 1.361 10 R HN 0.516 8.794 8.270 0.012 0.000 0.534 11 G N -1.301 107.532 108.800 0.055 0.000 2.638 11 G HA2 0.314 4.294 3.960 0.034 0.000 0.302 11 G HA3 0.314 4.321 3.960 0.079 0.000 0.302 11 G C -0.944 174.027 174.900 0.119 0.000 1.365 11 G CA -0.713 44.427 45.100 0.068 0.000 0.987 11 G HN -0.510 7.829 8.290 0.081 0.000 0.495 12 R N 2.111 122.658 120.500 0.079 0.000 2.075 12 R HA -0.296 4.122 4.340 0.131 0.000 0.226 12 R C 1.452 177.865 176.300 0.188 0.000 1.114 12 R CA 3.186 59.356 56.100 0.116 0.000 0.972 12 R CB 0.128 30.448 30.300 0.034 0.000 0.869 12 R HN 0.503 8.798 8.270 0.043 0.000 0.437 13 E N -0.941 119.338 120.200 0.131 0.000 2.097 13 E HA -0.293 4.120 4.350 0.104 0.000 0.196 13 E C 2.131 178.827 176.600 0.160 0.000 1.000 13 E CA 3.337 59.809 56.400 0.120 0.000 0.804 13 E CB -0.572 29.179 29.700 0.084 0.000 0.740 13 E HN 0.548 8.967 8.360 0.098 0.000 0.454 14 R N -2.394 118.235 120.500 0.214 0.000 2.066 14 R HA -0.168 4.298 4.340 0.210 0.000 0.224 14 R C 2.457 179.047 176.300 0.484 0.000 1.122 14 R CA 2.278 58.562 56.100 0.308 0.000 0.974 14 R CB -0.344 30.161 30.300 0.341 0.000 0.871 14 R HN -0.140 8.243 8.270 0.197 0.005 0.435 15 F N 2.404 122.529 119.950 0.292 0.000 2.087 15 F HA -0.481 4.276 4.527 0.383 0.000 0.299 15 F C 1.180 177.138 175.800 0.263 0.000 1.100 15 F CA 3.489 61.664 58.000 0.293 0.000 1.226 15 F CB 0.081 39.146 39.000 0.109 0.000 0.983 15 F HN 0.037 8.613 8.300 0.460 0.000 0.479 16 E N -2.548 117.887 120.200 0.391 0.000 2.147 16 E HA -0.532 3.973 4.350 0.260 0.000 0.199 16 E C 2.658 179.270 176.600 0.019 0.000 1.005 16 E CA 3.682 60.203 56.400 0.202 0.000 0.810 16 E CB -0.679 29.122 29.700 0.169 0.000 0.736 16 E HN 0.171 8.805 8.360 0.454 -0.001 0.460 17 Q N -1.799 117.991 119.800 -0.016 0.000 2.046 17 Q HA -0.237 4.010 4.340 -0.156 0.000 0.200 17 Q C 2.612 178.420 176.000 -0.320 0.000 0.975 17 Q CA 3.071 58.749 55.803 -0.208 0.000 0.836 17 Q CB 0.016 28.551 28.738 -0.338 0.000 0.896 17 Q HN -0.099 8.093 8.270 0.077 0.123 0.428 18 F N -0.785 119.039 119.950 -0.211 0.000 2.051 18 F HA -0.387 4.039 4.527 -0.168 0.000 0.296 18 F C 1.977 177.577 175.800 -0.333 0.000 1.122 18 F CA 3.999 61.840 58.000 -0.266 0.000 1.201 18 F CB -0.596 38.200 39.000 -0.338 0.000 0.978 18 F HN -0.610 7.634 8.300 0.019 0.068 0.472 19 R N -1.036 119.240 120.500 -0.373 0.000 2.154 19 R HA -0.530 3.643 4.340 -0.279 0.000 0.236 19 R C 1.615 177.848 176.300 -0.112 0.000 1.121 19 R CA 3.336 59.250 56.100 -0.309 0.000 0.915 19 R CB -0.677 29.422 30.300 -0.335 0.000 0.856 19 R HN 0.207 8.094 8.270 -0.638 0.000 0.431 20 E N -1.908 118.243 120.200 -0.080 0.000 2.136 20 E HA -0.421 3.916 4.350 -0.021 0.000 0.202 20 E C 2.689 179.255 176.600 -0.056 0.000 1.019 20 E CA 3.129 59.501 56.400 -0.046 0.000 0.819 20 E CB -0.274 29.400 29.700 -0.044 0.000 0.739 20 E HN -0.521 7.789 8.360 -0.084 0.000 0.458 21 R N -1.748 118.700 120.500 -0.086 0.000 2.075 21 R HA -0.279 4.020 4.340 -0.068 0.000 0.232 21 R C 2.399 178.677 176.300 -0.036 0.000 1.126 21 R CA 2.166 58.221 56.100 -0.075 0.000 0.963 21 R CB -0.589 29.637 30.300 -0.125 0.000 0.858 21 R HN -0.327 7.781 8.270 -0.117 0.092 0.435 22 N N -0.067 118.616 118.700 -0.029 0.000 2.096 22 N HA -0.396 4.355 4.740 0.018 0.000 0.195 22 N C 2.140 177.651 175.510 0.001 0.000 1.017 22 N CA 3.731 56.780 53.050 -0.002 0.000 0.870 22 N CB -0.064 38.416 38.487 -0.011 0.000 1.024 22 N HN 0.534 8.681 8.380 -0.049 0.203 0.434 23 E N -0.067 120.128 120.200 -0.007 0.000 2.033 23 E HA -0.189 4.163 4.350 0.004 0.000 0.189 23 E C 1.718 178.316 176.600 -0.004 0.000 0.979 23 E CA 2.716 59.115 56.400 -0.001 0.000 0.802 23 E CB 0.229 29.929 29.700 -0.001 0.000 0.763 23 E HN -0.672 7.670 8.360 -0.017 0.008 0.449 24 A N 0.472 123.284 122.820 -0.012 0.000 1.883 24 A HA -0.251 4.063 4.320 -0.010 0.000 0.217 24 A C 2.404 179.982 177.584 -0.009 0.000 1.186 24 A CA 3.332 55.361 52.037 -0.014 0.000 0.624 24 A CB -0.678 18.307 19.000 -0.025 0.000 0.822 24 A HN -0.230 7.909 8.150 -0.019 0.000 0.444 25 L N -2.751 118.467 121.223 -0.008 0.000 2.046 25 L HA -0.391 3.949 4.340 -0.001 0.000 0.208 25 L C 2.189 179.067 176.870 0.013 0.000 1.077 25 L CA 3.268 58.110 54.840 0.003 0.000 0.747 25 L CB -1.589 40.475 42.059 0.009 0.000 0.896 25 L HN 0.779 8.873 8.230 -0.014 0.128 0.432 26 E N -0.492 119.717 120.200 0.014 0.000 2.070 26 E HA -0.399 3.966 4.350 0.025 0.000 0.197 26 E C 2.950 179.557 176.600 0.012 0.000 1.004 26 E CA 3.235 59.645 56.400 0.017 0.000 0.805 26 E CB -0.215 29.493 29.700 0.012 0.000 0.744 26 E HN -0.709 7.578 8.360 0.010 0.079 0.451 27 L N -1.559 119.668 121.223 0.007 0.000 2.131 27 L HA -0.279 4.064 4.340 0.005 0.000 0.206 27 L C 1.502 178.375 176.870 0.005 0.000 1.087 27 L CA 2.468 57.311 54.840 0.005 0.000 0.767 27 L CB 0.118 42.178 42.059 0.001 0.000 0.917 27 L HN -0.598 7.634 8.230 0.004 0.000 0.441 28 K N 0.322 120.724 120.400 0.004 0.000 2.059 28 K HA -0.398 3.923 4.320 0.001 0.000 0.212 28 K C 2.330 178.935 176.600 0.009 0.000 1.050 28 K CA 2.619 58.908 56.287 0.004 0.000 0.927 28 K CB -0.985 31.517 32.500 0.002 0.000 0.714 28 K HN -0.119 8.053 8.250 0.003 0.080 0.447 29 D N -2.240 118.168 120.400 0.014 0.000 2.249 29 D HA -0.019 4.632 4.640 0.018 0.000 0.205 29 D C 1.495 177.804 176.300 0.016 0.000 0.962 29 D CA 3.093 57.104 54.000 0.019 0.000 0.860 29 D CB 0.296 41.114 40.800 0.030 0.000 0.955 29 D HN -0.496 7.883 8.370 0.016 0.001 0.505 30 A N -1.947 120.880 122.820 0.013 0.000 2.206 30 A HA -0.054 4.273 4.320 0.011 0.000 0.211 30 A C 1.462 179.050 177.584 0.007 0.000 1.158 30 A CA 1.895 53.938 52.037 0.010 0.000 0.761 30 A CB -0.490 18.514 19.000 0.008 0.000 0.801 30 A HN -0.611 7.454 8.150 0.013 0.092 0.473 31 Q N -1.451 118.353 119.800 0.006 0.000 2.063 31 Q HA -0.162 4.180 4.340 0.003 0.000 0.194 31 Q C 1.673 177.675 176.000 0.005 0.000 0.974 31 Q CA 1.854 57.660 55.803 0.004 0.000 0.827 31 Q CB 0.607 29.346 28.738 0.003 0.000 0.902 31 Q HN 0.093 8.194 8.270 0.007 0.173 0.462 32 A N -2.713 120.111 122.820 0.006 0.000 1.864 32 A HA 0.050 4.373 4.320 0.005 0.000 0.213 32 A C 0.999 178.588 177.584 0.008 0.000 1.266 32 A CA 0.699 52.739 52.037 0.006 0.000 0.612 32 A CB 0.354 19.357 19.000 0.005 0.000 0.940 32 A HN -0.192 7.962 8.150 0.006 0.000 0.463 33 G N -2.663 106.143 108.800 0.011 0.000 2.490 33 G HA2 -0.284 3.773 3.960 0.017 0.000 0.214 33 G HA3 -0.284 3.683 3.960 0.012 0.000 0.214 33 G C -0.729 174.180 174.900 0.014 0.000 1.151 33 G CA 0.058 45.166 45.100 0.014 0.000 0.684 33 G HN 0.427 8.723 8.290 0.011 0.000 0.518 34 K N 0.000 120.407 120.400 0.011 0.000 2.780 34 K HA 0.000 4.328 4.320 0.013 0.000 0.191 34 K CA 0.000 56.293 56.287 0.011 0.000 0.838 34 K CB 0.000 32.506 32.500 0.010 0.000 1.064 34 K HN 0.000 8.176 8.250 0.009 0.080 0.543