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 3kyw_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAKWVCKICG YIYDEDAGDP DNGISPGTKF EELPDDWVCP ICGAPKSEFE DATA SEQUENCE KLED 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.325 176.300 0.042 0.000 1.140 0 M CA 0.000 55.321 55.300 0.035 0.000 0.988 0 M CB 0.000 32.628 32.600 0.047 0.000 1.302 1 A N 0.720 123.600 122.820 0.099 0.000 2.271 1 A HA 0.822 5.147 4.320 0.008 0.000 0.288 1 A C -1.040 176.629 177.584 0.141 0.000 1.094 1 A CA -0.219 51.870 52.037 0.086 0.000 0.828 1 A CB 0.550 19.620 19.000 0.116 0.000 1.091 1 A HN 0.586 nan 8.150 nan 0.000 0.493 2 K N -0.419 120.004 120.400 0.038 0.000 2.316 2 K HA 0.556 4.881 4.320 0.008 0.000 0.251 2 K C -1.881 174.732 176.600 0.021 0.000 0.934 2 K CA 0.091 56.437 56.287 0.099 0.000 0.802 2 K CB 1.707 34.209 32.500 0.003 0.000 1.171 2 K HN 0.669 nan 8.250 nan 0.000 0.426 3 W N 1.513 122.853 121.300 0.067 0.000 2.839 3 W HA 0.529 5.203 4.660 0.022 0.000 0.334 3 W C -0.878 175.769 176.519 0.212 0.000 1.064 3 W CA -0.824 56.567 57.345 0.077 0.000 1.236 3 W CB 1.522 30.947 29.460 -0.059 0.000 1.405 3 W HN 0.183 nan 8.180 nan 0.000 0.478 4 V N 4.015 124.113 119.914 0.307 0.000 2.472 4 V HA 0.408 4.533 4.120 0.008 0.000 0.290 4 V C -0.221 175.834 176.094 -0.065 0.000 1.037 4 V CA -0.908 61.482 62.300 0.150 0.000 0.908 4 V CB 1.172 33.013 31.823 0.029 0.000 0.985 4 V HN 0.761 nan 8.190 nan 0.000 0.454 5 C N 7.343 126.441 119.300 -0.336 0.000 2.540 5 C HA 0.287 4.752 4.460 0.008 0.000 0.377 5 C C 1.647 176.451 174.990 -0.309 0.000 1.274 5 C CA -0.351 58.183 59.018 -0.807 0.000 1.718 5 C CB -0.925 26.485 27.740 -0.549 0.000 2.391 5 C HN 1.049 nan 8.230 nan 0.000 0.565 6 K N 4.041 124.290 120.400 -0.251 0.000 2.439 6 K HA -0.050 4.275 4.320 0.008 0.000 0.197 6 K C 1.542 178.096 176.600 -0.077 0.000 1.041 6 K CA 1.028 57.252 56.287 -0.105 0.000 0.970 6 K CB 0.111 32.578 32.500 -0.055 0.000 0.773 6 K HN 0.714 nan 8.250 nan 0.000 0.479 7 I N 0.280 120.793 120.570 -0.095 0.000 2.296 7 I HA -0.181 3.994 4.170 0.008 0.000 0.242 7 I C 2.495 178.592 176.117 -0.033 0.000 1.087 7 I CA 1.143 62.412 61.300 -0.051 0.000 1.393 7 I CB -1.058 36.915 38.000 -0.045 0.000 1.093 7 I HN 0.268 nan 8.210 nan 0.000 0.421 8 C N -0.809 118.472 119.300 -0.030 0.000 3.230 8 C HA 0.656 5.121 4.460 0.008 0.000 0.300 8 C C 1.749 176.761 174.990 0.038 0.000 1.292 8 C CA 0.173 59.197 59.018 0.010 0.000 1.707 8 C CB 0.128 27.883 27.740 0.025 0.000 2.181 8 C HN 0.684 nan 8.230 nan 0.000 0.655 9 G N 0.125 108.942 108.800 0.028 0.000 2.176 9 G HA2 -0.293 3.672 3.960 0.008 0.000 0.253 9 G HA3 -0.293 3.672 3.960 0.008 0.000 0.253 9 G C -0.103 174.859 174.900 0.103 0.000 0.979 9 G CA 0.315 45.441 45.100 0.044 0.000 0.641 9 G HN 1.017 nan 8.290 nan 0.000 0.530 10 Y N 2.004 122.332 120.300 0.048 0.000 2.702 10 Y HA 0.416 4.970 4.550 0.007 0.000 0.336 10 Y C 0.443 176.469 175.900 0.210 0.000 1.235 10 Y CA -0.331 57.850 58.100 0.135 0.000 1.492 10 Y CB 0.326 38.899 38.460 0.187 0.000 1.308 10 Y HN 0.132 nan 8.280 nan 0.000 0.589 11 I N 8.241 128.478 120.570 -0.554 0.000 2.330 11 I HA 0.050 4.225 4.170 0.008 0.000 0.289 11 I C -0.819 174.963 176.117 -0.558 0.000 1.001 11 I CA -0.867 60.239 61.300 -0.324 0.000 1.193 11 I CB 0.357 38.254 38.000 -0.171 0.000 1.345 11 I HN 0.642 nan 8.210 nan 0.000 0.461 12 Y N 6.110 126.389 120.300 -0.035 0.000 2.486 12 Y HA 0.201 4.765 4.550 0.023 0.000 0.348 12 Y C 0.070 176.062 175.900 0.153 0.000 1.000 12 Y CA -0.179 58.031 58.100 0.184 0.000 1.253 12 Y CB 0.349 39.050 38.460 0.401 0.000 1.140 12 Y HN 0.499 nan 8.280 nan 0.000 0.526 13 D N 5.306 125.390 120.400 -0.528 0.000 2.373 13 D HA 0.123 4.768 4.640 0.008 0.000 0.227 13 D C 0.528 176.483 176.300 -0.574 0.000 1.091 13 D CA -0.165 53.620 54.000 -0.358 0.000 0.840 13 D CB 1.029 41.705 40.800 -0.206 0.000 1.060 13 D HN 0.795 nan 8.370 nan 0.000 0.502 14 E N 1.929 121.943 120.200 -0.311 0.000 2.160 14 E HA -0.174 4.181 4.350 0.008 0.000 0.195 14 E C 0.666 177.195 176.600 -0.120 0.000 0.991 14 E CA 0.901 57.203 56.400 -0.164 0.000 0.810 14 E CB 0.322 30.083 29.700 0.101 0.000 0.742 14 E HN 0.522 nan 8.360 nan 0.000 0.466 15 D N 0.004 120.346 120.400 -0.097 0.000 2.219 15 D HA -0.079 4.566 4.640 0.008 0.000 0.205 15 D C 1.649 177.909 176.300 -0.068 0.000 0.970 15 D CA 0.999 54.963 54.000 -0.059 0.000 0.851 15 D CB 0.065 40.840 40.800 -0.041 0.000 0.943 15 D HN 0.180 nan 8.370 nan 0.000 0.488 16 A N 0.179 122.931 122.820 -0.114 0.000 2.044 16 A HA 0.431 4.756 4.320 0.008 0.000 0.213 16 A C 1.550 179.102 177.584 -0.053 0.000 1.169 16 A CA 1.215 53.208 52.037 -0.073 0.000 0.724 16 A CB -0.277 18.681 19.000 -0.071 0.000 0.840 16 A HN 0.286 nan 8.150 nan 0.000 0.463 17 G N -0.334 108.389 108.800 -0.128 0.000 2.574 17 G HA2 -0.219 3.745 3.960 0.008 0.000 0.282 17 G HA3 -0.219 3.745 3.960 0.008 0.000 0.282 17 G C -0.174 174.829 174.900 0.172 0.000 1.257 17 G CA 0.521 45.633 45.100 0.021 0.000 0.956 17 G HN 0.867 nan 8.290 nan 0.000 0.560 18 D N 0.057 120.612 120.400 0.258 0.000 3.118 18 D HA 0.395 5.039 4.640 0.008 0.000 0.286 18 D C -1.058 175.371 176.300 0.214 0.000 1.255 18 D CA -0.412 53.786 54.000 0.329 0.000 0.748 18 D CB 0.742 41.888 40.800 0.577 0.000 1.332 18 D HN 0.106 nan 8.370 nan 0.000 0.575 19 P HA -0.061 nan 4.420 nan 0.000 0.220 19 P C 0.708 178.061 177.300 0.087 0.000 1.148 19 P CA 0.783 63.941 63.100 0.096 0.000 0.803 19 P CB 0.509 32.251 31.700 0.070 0.000 0.782 20 D N -0.579 119.876 120.400 0.092 0.000 2.310 20 D HA -0.062 4.582 4.640 0.008 0.000 0.212 20 D C 0.946 177.283 176.300 0.061 0.000 0.965 20 D CA 0.849 54.889 54.000 0.065 0.000 0.879 20 D CB -0.465 40.369 40.800 0.057 0.000 0.921 20 D HN 0.238 nan 8.370 nan 0.000 0.510 21 N N -0.511 118.247 118.700 0.096 0.000 2.338 21 N HA 0.210 4.955 4.740 0.008 0.000 0.251 21 N C 0.804 176.386 175.510 0.120 0.000 1.199 21 N CA 0.272 53.377 53.050 0.092 0.000 0.879 21 N CB 1.623 40.164 38.487 0.090 0.000 1.159 21 N HN 0.113 nan 8.380 nan 0.000 0.514 22 G N 0.919 109.775 108.800 0.094 0.000 2.132 22 G HA2 -0.197 3.768 3.960 0.008 0.000 0.234 22 G HA3 -0.197 3.768 3.960 0.008 0.000 0.234 22 G C -0.281 174.658 174.900 0.065 0.000 0.989 22 G CA -0.347 44.795 45.100 0.069 0.000 0.676 22 G HN 0.229 nan 8.290 nan 0.000 0.522 23 I N 2.338 122.962 120.570 0.090 0.000 2.382 23 I HA 0.390 4.565 4.170 0.008 0.000 0.285 23 I C 0.988 177.143 176.117 0.063 0.000 1.007 23 I CA -0.922 60.413 61.300 0.059 0.000 1.142 23 I CB 0.922 38.960 38.000 0.064 0.000 1.289 23 I HN 0.355 nan 8.210 nan 0.000 0.453 24 S N 7.253 122.972 115.700 0.032 0.000 2.585 24 S HA 0.463 4.938 4.470 0.008 0.000 0.273 24 S C -2.600 172.017 174.600 0.029 0.000 1.339 24 S CA -1.083 57.135 58.200 0.029 0.000 1.028 24 S CB 0.420 63.629 63.200 0.014 0.000 0.906 24 S HN 0.339 nan 8.310 nan 0.000 0.528 25 P HA 0.234 nan 4.420 nan 0.000 0.265 25 P C 1.017 178.319 177.300 0.004 0.000 1.187 25 P CA 1.343 64.447 63.100 0.007 0.000 0.766 25 P CB 0.098 31.800 31.700 0.004 0.000 0.820 26 G N 1.216 110.015 108.800 -0.001 0.000 2.157 26 G HA2 -0.196 3.769 3.960 0.008 0.000 0.239 26 G HA3 -0.196 3.769 3.960 0.008 0.000 0.239 26 G C 0.115 175.026 174.900 0.018 0.000 0.982 26 G CA -0.121 44.983 45.100 0.008 0.000 0.650 26 G HN 0.581 nan 8.290 nan 0.000 0.527 27 T N 2.270 116.841 114.554 0.029 0.000 2.729 27 T HA 0.438 4.792 4.350 0.008 0.000 0.296 27 T C 0.683 175.417 174.700 0.055 0.000 0.928 27 T CA -0.086 62.022 62.100 0.013 0.000 1.045 27 T CB 1.121 69.976 68.868 -0.022 0.000 0.902 27 T HN 0.365 nan 8.240 nan 0.000 0.500 28 K N 2.079 122.490 120.400 0.019 0.000 2.355 28 K HA 0.106 4.431 4.320 0.008 0.000 0.270 28 K C 0.862 177.409 176.600 -0.089 0.000 1.003 28 K CA -0.333 55.987 56.287 0.055 0.000 0.957 28 K CB 0.428 32.959 32.500 0.053 0.000 0.939 28 K HN 0.502 nan 8.250 nan 0.000 0.482 29 F N 2.368 122.144 119.950 -0.290 0.000 2.126 29 F HA -0.211 4.323 4.527 0.011 0.000 0.299 29 F C 1.585 176.988 175.800 -0.662 0.000 1.096 29 F CA 1.807 59.314 58.000 -0.822 0.000 1.255 29 F CB 0.155 38.167 39.000 -1.646 0.000 0.997 29 F HN 0.636 nan 8.300 nan 0.000 0.479 30 E N 0.105 120.156 120.200 -0.248 0.000 2.338 30 E HA -0.172 4.183 4.350 0.008 0.000 0.197 30 E C 1.697 178.141 176.600 -0.261 0.000 1.007 30 E CA 1.295 57.571 56.400 -0.207 0.000 0.849 30 E CB -0.248 29.439 29.700 -0.021 0.000 0.774 30 E HN 0.572 nan 8.360 nan 0.000 0.506 31 E N -0.066 119.970 120.200 -0.274 0.000 2.478 31 E HA 0.064 4.419 4.350 0.008 0.000 0.194 31 E C -0.055 176.343 176.600 -0.337 0.000 1.045 31 E CA -0.197 56.062 56.400 -0.237 0.000 0.868 31 E CB 0.216 29.823 29.700 -0.155 0.000 0.885 31 E HN 0.217 nan 8.360 nan 0.000 0.505 32 L N 2.739 123.622 121.223 -0.567 0.000 2.456 32 L HA 0.115 4.460 4.340 0.008 0.000 0.272 32 L C -2.081 174.538 176.870 -0.418 0.000 1.189 32 L CA -1.980 52.461 54.840 -0.664 0.000 0.846 32 L CB -0.111 41.207 42.059 -1.234 0.000 1.111 32 L HN -0.196 nan 8.230 nan 0.000 0.475 33 P HA -0.022 nan 4.420 nan 0.000 0.267 33 P C -0.243 176.986 177.300 -0.118 0.000 1.200 33 P CA -0.089 62.931 63.100 -0.134 0.000 0.772 33 P CB 0.520 32.190 31.700 -0.051 0.000 0.855 34 D N 0.956 121.301 120.400 -0.092 0.000 2.221 34 D HA -0.157 4.488 4.640 0.008 0.000 0.204 34 D C 0.982 177.264 176.300 -0.031 0.000 0.982 34 D CA 1.451 55.408 54.000 -0.072 0.000 0.857 34 D CB -0.333 40.437 40.800 -0.051 0.000 0.934 34 D HN 0.534 nan 8.370 nan 0.000 0.475 35 D N -1.468 118.924 120.400 -0.013 0.000 2.340 35 D HA -0.068 4.576 4.640 0.008 0.000 0.217 35 D C 0.296 176.604 176.300 0.013 0.000 1.081 35 D CA -0.621 53.375 54.000 -0.005 0.000 0.842 35 D CB -0.976 39.813 40.800 -0.017 0.000 0.934 35 D HN 0.186 nan 8.370 nan 0.000 0.511 36 W N 2.242 123.437 121.300 -0.176 0.000 2.223 36 W HA 0.312 4.959 4.660 -0.023 0.000 0.334 36 W C -0.086 176.326 176.519 -0.179 0.000 1.334 36 W CA -0.105 57.119 57.345 -0.203 0.000 1.246 36 W CB 0.734 30.005 29.460 -0.315 0.000 1.184 36 W HN -0.075 nan 8.180 nan 0.000 0.563 37 V N 4.254 123.663 119.914 -0.842 0.000 3.126 37 V HA 0.444 4.569 4.120 0.008 0.000 0.314 37 V C -0.235 175.067 176.094 -1.321 0.000 1.138 37 V CA -1.923 59.941 62.300 -0.728 0.000 1.034 37 V CB 0.663 32.276 31.823 -0.350 0.000 1.075 37 V HN 0.769 nan 8.190 nan 0.000 0.442 38 C N 4.522 123.490 119.300 -0.554 0.000 2.523 38 C HA 0.279 4.744 4.460 0.008 0.000 0.406 38 C C -0.308 174.383 174.990 -0.497 0.000 1.449 38 C CA 0.078 58.902 59.018 -0.323 0.000 1.588 38 C CB 0.142 27.944 27.740 0.102 0.000 2.514 38 C HN 0.889 nan 8.230 nan 0.000 0.606 39 P HA -0.068 nan 4.420 nan 0.000 0.233 39 P C 1.314 178.430 177.300 -0.307 0.000 1.167 39 P CA 1.260 64.100 63.100 -0.434 0.000 0.770 39 P CB 0.030 31.511 31.700 -0.366 0.000 0.837 40 I N 0.063 120.448 120.570 -0.308 0.000 2.499 40 I HA -0.047 4.128 4.170 0.008 0.000 0.243 40 I C 2.534 178.589 176.117 -0.103 0.000 1.085 40 I CA 1.219 62.427 61.300 -0.154 0.000 1.422 40 I CB -1.574 36.380 38.000 -0.078 0.000 1.165 40 I HN 0.133 nan 8.210 nan 0.000 0.440 41 C N -0.453 118.790 119.300 -0.095 0.000 3.230 41 C HA 0.638 5.103 4.460 0.008 0.000 0.300 41 C C 1.727 176.675 174.990 -0.070 0.000 1.292 41 C CA 0.131 59.112 59.018 -0.061 0.000 1.707 41 C CB -0.013 27.707 27.740 -0.034 0.000 2.181 41 C HN 0.703 nan 8.230 nan 0.000 0.655 42 G N 1.156 109.892 108.800 -0.108 0.000 2.159 42 G HA2 0.094 4.059 3.960 0.008 0.000 0.256 42 G HA3 0.094 4.059 3.960 0.008 0.000 0.256 42 G C 0.294 175.156 174.900 -0.063 0.000 0.977 42 G CA 0.336 45.368 45.100 -0.113 0.000 0.652 42 G HN 1.596 nan 8.290 nan 0.000 0.531 43 A N 1.167 123.981 122.820 -0.011 0.000 2.498 43 A HA 0.625 4.950 4.320 0.008 0.000 0.239 43 A C -0.907 176.758 177.584 0.135 0.000 1.068 43 A CA -0.239 51.834 52.037 0.061 0.000 0.766 43 A CB 0.346 19.385 19.000 0.066 0.000 1.003 43 A HN 0.272 nan 8.150 nan 0.000 0.497 44 P HA 0.120 nan 4.420 nan 0.000 0.273 44 P C 0.167 177.675 177.300 0.347 0.000 1.250 44 P CA -0.217 62.981 63.100 0.164 0.000 0.793 44 P CB 0.538 32.304 31.700 0.109 0.000 1.011 45 K N 0.280 120.857 120.400 0.295 0.000 2.360 45 K HA -0.086 4.239 4.320 0.008 0.000 0.201 45 K C 1.976 178.867 176.600 0.484 0.000 1.046 45 K CA 1.627 58.155 56.287 0.402 0.000 0.945 45 K CB -0.462 32.072 32.500 0.058 0.000 0.750 45 K HN 0.513 nan 8.250 nan 0.000 0.464 46 S N 1.166 117.054 115.700 0.313 0.000 2.442 46 S HA -0.111 4.364 4.470 0.008 0.000 0.236 46 S C 1.288 176.057 174.600 0.282 0.000 1.007 46 S CA 0.912 59.268 58.200 0.260 0.000 0.965 46 S CB -0.039 63.259 63.200 0.163 0.000 0.773 46 S HN 0.193 nan 8.310 nan 0.000 0.504 47 E N 0.409 120.811 120.200 0.336 0.000 2.437 47 E HA 0.337 4.691 4.350 0.008 0.000 0.189 47 E C -0.802 175.887 176.600 0.148 0.000 1.054 47 E CA -0.141 56.379 56.400 0.200 0.000 0.874 47 E CB -0.181 29.579 29.700 0.100 0.000 1.011 47 E HN 0.550 nan 8.360 nan 0.000 0.474 48 F N 1.049 121.132 119.950 0.223 0.000 2.425 48 F HA 0.327 4.854 4.527 -0.000 0.000 0.331 48 F C 0.848 176.767 175.800 0.199 0.000 1.085 48 F CA -0.630 57.500 58.000 0.217 0.000 1.028 48 F CB 1.389 40.499 39.000 0.182 0.000 1.177 48 F HN -0.290 nan 8.300 nan 0.000 0.487 49 E N 1.551 121.930 120.200 0.299 0.000 2.248 49 E HA 0.216 4.570 4.350 0.008 0.000 0.267 49 E C -1.063 175.463 176.600 -0.122 0.000 0.877 49 E CA -1.119 55.345 56.400 0.106 0.000 0.759 49 E CB 2.499 32.207 29.700 0.013 0.000 1.182 49 E HN 0.412 nan 8.360 nan 0.000 0.418 50 K N 3.171 123.183 120.400 -0.648 0.000 2.350 50 K HA 0.176 4.501 4.320 0.008 0.000 0.279 50 K C -0.438 175.822 176.600 -0.568 0.000 1.027 50 K CA -0.223 55.328 56.287 -1.227 0.000 0.969 50 K CB 0.465 32.000 32.500 -1.608 0.000 0.954 50 K HN 0.442 nan 8.250 nan 0.000 0.474 51 L N 6.248 127.195 121.223 -0.459 0.000 2.356 51 L HA 0.197 4.542 4.340 0.008 0.000 0.282 51 L C -0.111 176.623 176.870 -0.226 0.000 1.132 51 L CA 0.020 54.712 54.840 -0.247 0.000 0.923 51 L CB -0.358 41.607 42.059 -0.156 0.000 1.278 51 L HN 0.751 nan 8.230 nan 0.000 0.436 52 E N 1.000 121.078 120.200 -0.203 0.000 2.401 52 E HA 0.353 4.708 4.350 0.008 0.000 0.280 52 E C -1.811 174.716 176.600 -0.122 0.000 1.039 52 E CA -1.057 55.246 56.400 -0.162 0.000 0.814 52 E CB 1.551 31.133 29.700 -0.197 0.000 1.275 52 E HN 0.256 nan 8.360 nan 0.000 0.448 53 D N 0.000 120.347 120.400 -0.089 0.000 6.856 53 D HA 0.000 4.645 4.640 0.008 0.000 0.175 53 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 53 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 53 D HN 0.000 nan 8.370 nan 0.000 0.683