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 1bor_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEEFQFLRCQ QCQAEAKCPK LLPCLHTLCS GCLEASGMQC PICQAPWPLG DATA SEQUENCE ADTPAL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.594 176.600 -0.010 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.707 29.700 0.013 0.000 0.812 2 E N 0.630 120.843 120.200 0.020 0.000 2.277 2 E HA 0.381 4.659 4.350 -0.119 0.000 0.266 2 E C -0.163 176.464 176.600 0.043 0.000 0.901 2 E CA -0.127 56.284 56.400 0.018 0.000 0.782 2 E CB 1.965 31.679 29.700 0.022 0.000 1.228 2 E HN 0.166 nan 8.360 nan 0.000 0.424 3 E N -0.090 120.126 120.200 0.027 0.000 3.673 3 E HA -0.329 3.950 4.350 -0.119 0.000 0.332 3 E C 0.164 176.817 176.600 0.088 0.000 1.360 3 E CA 1.787 58.218 56.400 0.051 0.000 1.757 3 E CB -1.258 28.487 29.700 0.074 0.000 1.646 3 E HN 0.518 nan 8.360 nan 0.000 0.353 4 F N 2.834 122.781 119.950 -0.005 0.000 2.512 4 F HA 0.002 4.428 4.527 -0.169 0.000 0.406 4 F C 1.054 176.870 175.800 0.027 0.000 0.990 4 F CA 1.914 59.918 58.000 0.006 0.000 1.137 4 F CB 0.022 39.024 39.000 0.004 0.000 0.960 4 F HN 0.297 nan 8.300 nan 0.000 0.533 5 Q N 4.785 124.368 119.800 -0.361 0.000 1.882 5 Q HA 0.145 4.413 4.340 -0.119 0.000 0.188 5 Q C -1.665 174.309 176.000 -0.044 0.000 0.795 5 Q CA -0.117 55.440 55.803 -0.411 0.000 0.932 5 Q CB 0.214 28.851 28.738 -0.168 0.000 1.239 5 Q HN 0.592 nan 8.270 nan 0.000 0.406 6 F N 0.120 119.949 119.950 -0.202 0.000 2.745 6 F HA 0.440 4.854 4.527 -0.189 0.000 0.316 6 F C -0.945 174.941 175.800 0.144 0.000 1.155 6 F CA -0.742 57.240 58.000 -0.031 0.000 0.937 6 F CB 1.547 40.536 39.000 -0.018 0.000 1.361 6 F HN 0.008 nan 8.300 nan 0.000 0.472 7 L N -0.197 120.848 121.223 -0.296 0.000 3.766 7 L HA 0.520 4.789 4.340 -0.119 0.000 0.370 7 L C -0.017 176.726 176.870 -0.212 0.000 1.320 7 L CA -0.282 54.496 54.840 -0.103 0.000 1.098 7 L CB 0.480 42.511 42.059 -0.047 0.000 1.405 7 L HN 0.560 nan 8.230 nan 0.000 0.608 8 R N 0.176 120.477 120.500 -0.331 0.000 3.255 8 R HA 0.641 4.909 4.340 -0.119 0.000 0.151 8 R C 0.091 176.476 176.300 0.143 0.000 1.600 8 R CA 0.619 56.635 56.100 -0.140 0.000 1.255 8 R CB 0.905 31.030 30.300 -0.291 0.000 1.317 8 R HN 0.373 nan 8.270 nan 0.000 0.467 9 C N -0.715 118.826 119.300 0.400 0.000 3.176 9 C HA 0.116 4.505 4.460 -0.119 0.000 0.343 9 C C 0.805 175.991 174.990 0.327 0.000 1.332 9 C CA -0.698 58.524 59.018 0.339 0.000 1.200 9 C CB 1.191 29.054 27.740 0.206 0.000 1.440 9 C HN 0.703 nan 8.230 nan 0.000 0.458 10 Q N 0.643 120.547 119.800 0.174 0.000 1.967 10 Q HA -0.162 4.106 4.340 -0.119 0.000 0.202 10 Q C 1.420 177.436 176.000 0.025 0.000 0.985 10 Q CA 2.239 58.065 55.803 0.038 0.000 0.839 10 Q CB -0.095 28.680 28.738 0.061 0.000 0.906 10 Q HN 0.834 nan 8.270 nan 0.000 0.423 11 Q N -0.613 119.222 119.800 0.059 0.000 2.514 11 Q HA 0.073 4.341 4.340 -0.119 0.000 0.208 11 Q C 1.148 177.192 176.000 0.074 0.000 0.938 11 Q CA 0.734 56.565 55.803 0.047 0.000 0.892 11 Q CB 0.547 29.302 28.738 0.029 0.000 1.050 11 Q HN 0.534 nan 8.270 nan 0.000 0.595 12 C N 4.728 124.074 119.300 0.076 0.000 2.645 12 C HA 0.249 4.637 4.460 -0.119 0.000 0.451 12 C C 0.658 175.709 174.990 0.102 0.000 1.018 12 C CA -0.822 58.240 59.018 0.074 0.000 1.180 12 C CB -2.212 25.561 27.740 0.055 0.000 1.563 12 C HN 0.210 nan 8.230 nan 0.000 0.551 13 Q N 0.995 120.871 119.800 0.127 0.000 2.369 13 Q HA 0.532 4.801 4.340 -0.119 0.000 0.247 13 Q C 0.333 176.375 176.000 0.070 0.000 1.083 13 Q CA 0.187 56.078 55.803 0.146 0.000 0.905 13 Q CB 0.995 29.876 28.738 0.240 0.000 1.305 13 Q HN 0.712 nan 8.270 nan 0.000 0.465 14 A N 3.536 126.385 122.820 0.048 0.000 1.949 14 A HA 0.169 4.417 4.320 -0.119 0.000 0.200 14 A C 0.316 177.903 177.584 0.005 0.000 1.832 14 A CA 0.095 52.147 52.037 0.024 0.000 1.004 14 A CB 0.742 19.759 19.000 0.028 0.000 1.102 14 A HN 0.667 nan 8.150 nan 0.000 0.595 15 E N 0.032 120.239 120.200 0.013 0.000 2.759 15 E HA 0.471 4.750 4.350 -0.119 0.000 0.318 15 E C -0.740 175.870 176.600 0.017 0.000 1.093 15 E CA -0.102 56.299 56.400 0.002 0.000 0.762 15 E CB 1.103 30.807 29.700 0.006 0.000 1.543 15 E HN 1.016 nan 8.360 nan 0.000 0.381 16 A N 3.526 126.351 122.820 0.008 0.000 1.503 16 A HA -0.240 4.008 4.320 -0.119 0.000 0.246 16 A C 0.675 178.304 177.584 0.076 0.000 1.149 16 A CA 1.457 53.520 52.037 0.042 0.000 0.965 16 A CB -0.365 18.650 19.000 0.025 0.000 1.056 16 A HN 0.717 nan 8.150 nan 0.000 0.211 17 K N 0.791 121.259 120.400 0.113 0.000 2.367 17 K HA 0.190 4.438 4.320 -0.119 0.000 0.194 17 K C 0.347 177.057 176.600 0.183 0.000 1.027 17 K CA 0.828 57.188 56.287 0.122 0.000 1.075 17 K CB 0.428 32.995 32.500 0.112 0.000 0.845 17 K HN 0.943 nan 8.250 nan 0.000 0.529 18 C N 1.961 121.399 119.300 0.231 0.000 2.293 18 C HA 0.502 4.891 4.460 -0.119 0.000 0.323 18 C C -2.001 173.103 174.990 0.190 0.000 1.240 18 C CA -2.398 56.826 59.018 0.343 0.000 1.497 18 C CB 0.901 28.952 27.740 0.518 0.000 2.171 18 C HN 0.231 nan 8.230 nan 0.000 0.465 19 P HA 0.022 nan 4.420 nan 0.000 0.249 19 P C 0.314 177.633 177.300 0.032 0.000 1.229 19 P CA 0.386 63.535 63.100 0.080 0.000 0.788 19 P CB -0.116 31.633 31.700 0.081 0.000 1.072 20 K N 1.229 121.631 120.400 0.004 0.000 2.542 20 K HA -0.025 4.223 4.320 -0.119 0.000 0.276 20 K C 0.405 176.938 176.600 -0.112 0.000 0.963 20 K CA -0.401 55.798 56.287 -0.146 0.000 0.975 20 K CB 0.116 32.280 32.500 -0.561 0.000 0.901 20 K HN -0.126 nan 8.250 nan 0.000 0.506 21 L N 1.517 122.670 121.223 -0.116 0.000 2.527 21 L HA -0.109 4.159 4.340 -0.119 0.000 0.308 21 L C 0.832 177.652 176.870 -0.083 0.000 1.294 21 L CA 0.798 55.583 54.840 -0.091 0.000 0.838 21 L CB -0.228 41.779 42.059 -0.087 0.000 1.077 21 L HN 0.641 nan 8.230 nan 0.000 0.552 22 L N 0.886 122.043 121.223 -0.111 0.000 2.808 22 L HA 0.182 4.450 4.340 -0.119 0.000 0.246 22 L C -1.049 175.762 176.870 -0.099 0.000 1.153 22 L CA -0.346 54.405 54.840 -0.149 0.000 0.956 22 L CB -0.171 41.669 42.059 -0.364 0.000 1.270 22 L HN 0.708 nan 8.230 nan 0.000 0.528 23 P HA -0.055 nan 4.420 nan 0.000 0.221 23 P C 0.726 178.061 177.300 0.059 0.000 1.155 23 P CA 0.701 63.804 63.100 0.005 0.000 0.812 23 P CB -0.165 31.527 31.700 -0.013 0.000 0.801 24 C N -0.066 119.265 119.300 0.052 0.000 2.683 24 C HA 0.551 4.939 4.460 -0.119 0.000 0.371 24 C C 0.944 175.968 174.990 0.057 0.000 1.330 24 C CA -1.600 57.460 59.018 0.069 0.000 1.664 24 C CB -2.100 25.686 27.740 0.075 0.000 2.051 24 C HN 0.212 nan 8.230 nan 0.000 0.544 25 L N 1.512 122.790 121.223 0.092 0.000 4.146 25 L HA -0.256 4.013 4.340 -0.119 0.000 0.476 25 L C -0.133 176.641 176.870 -0.160 0.000 1.127 25 L CA 1.006 55.884 54.840 0.063 0.000 0.669 25 L CB -1.045 41.006 42.059 -0.014 0.000 1.517 25 L HN 0.881 nan 8.230 nan 0.000 0.782 26 H N -0.254 118.790 119.070 -0.042 0.000 2.429 26 H HA 0.313 4.834 4.556 -0.059 0.000 0.237 26 H C 0.286 175.522 175.328 -0.153 0.000 1.378 26 H CA 0.186 56.099 56.048 -0.226 0.000 1.170 26 H CB 0.540 30.018 29.762 -0.474 0.000 1.671 26 H HN 0.250 nan 8.280 nan 0.000 0.541 27 T N 2.138 116.715 114.554 0.039 0.000 3.380 27 T HA 0.104 4.383 4.350 -0.119 0.000 0.289 27 T C 0.807 175.618 174.700 0.186 0.000 1.012 27 T CA -0.191 61.975 62.100 0.109 0.000 0.944 27 T CB 0.226 69.164 68.868 0.118 0.000 1.172 27 T HN 0.200 nan 8.240 nan 0.000 0.502 28 L N 0.745 122.096 121.223 0.213 0.000 2.195 28 L HA 0.443 4.712 4.340 -0.119 0.000 0.210 28 L C 1.254 178.312 176.870 0.314 0.000 1.167 28 L CA 0.265 55.282 54.840 0.294 0.000 2.087 28 L CB -0.749 41.459 42.059 0.249 0.000 1.781 28 L HN 0.482 nan 8.230 nan 0.000 0.963 29 C N -0.445 119.077 119.300 0.371 0.000 2.892 29 C HA 0.411 4.799 4.460 -0.119 0.000 0.360 29 C C 0.484 175.607 174.990 0.222 0.000 1.054 29 C CA -1.054 58.126 59.018 0.270 0.000 1.326 29 C CB 0.125 27.967 27.740 0.170 0.000 1.806 29 C HN 0.532 nan 8.230 nan 0.000 0.490 30 S N 3.206 119.042 115.700 0.226 0.000 2.870 30 S HA 0.418 4.817 4.470 -0.119 0.000 0.334 30 S C 1.379 175.857 174.600 -0.204 0.000 1.115 30 S CA 1.698 59.773 58.200 -0.210 0.000 1.570 30 S CB -0.898 62.227 63.200 -0.126 0.000 1.405 30 S HN 2.018 nan 8.310 nan 0.000 0.605 31 G N 1.969 110.627 108.800 -0.237 0.000 3.751 31 G HA2 -0.129 3.760 3.960 -0.119 0.000 0.216 31 G HA3 -0.129 3.760 3.960 -0.119 0.000 0.216 31 G C 0.664 175.501 174.900 -0.104 0.000 0.911 31 G CA 0.265 45.277 45.100 -0.147 0.000 0.869 31 G HN 1.230 nan 8.290 nan 0.000 0.462 32 C N 0.138 119.401 119.300 -0.062 0.000 3.911 32 C HA 0.763 5.152 4.460 -0.119 0.000 0.318 32 C C 0.086 175.091 174.990 0.025 0.000 1.643 32 C CA -0.722 58.285 59.018 -0.018 0.000 1.845 32 C CB -0.340 27.407 27.740 0.012 0.000 2.981 32 C HN 0.387 nan 8.230 nan 0.000 0.656 33 L N 3.158 124.415 121.223 0.057 0.000 2.346 33 L HA 0.738 5.006 4.340 -0.119 0.000 0.274 33 L C -1.031 176.052 176.870 0.356 0.000 1.007 33 L CA 0.172 55.151 54.840 0.232 0.000 0.818 33 L CB 1.767 44.062 42.059 0.395 0.000 1.284 33 L HN 0.691 nan 8.230 nan 0.000 0.424 34 E N 3.473 123.935 120.200 0.437 0.000 2.952 34 E HA 0.405 4.683 4.350 -0.119 0.000 0.347 34 E C 0.030 176.851 176.600 0.368 0.000 1.103 34 E CA 0.045 56.770 56.400 0.542 0.000 0.910 34 E CB -0.019 29.802 29.700 0.203 0.000 1.428 34 E HN 0.798 nan 8.360 nan 0.000 0.389 35 A N 0.265 123.299 122.820 0.357 0.000 2.774 35 A HA -0.319 3.929 4.320 -0.119 0.000 0.290 35 A C 1.504 179.153 177.584 0.110 0.000 1.484 35 A CA 1.635 53.780 52.037 0.181 0.000 0.863 35 A CB -2.202 16.914 19.000 0.193 0.000 0.989 35 A HN 0.473 nan 8.150 nan 0.000 0.554 36 S N -2.097 113.667 115.700 0.106 0.000 2.478 36 S HA 0.385 4.783 4.470 -0.119 0.000 0.222 36 S C 1.349 175.962 174.600 0.023 0.000 1.008 36 S CA 1.159 59.394 58.200 0.059 0.000 0.928 36 S CB 0.223 63.458 63.200 0.058 0.000 0.781 36 S HN 1.962 nan 8.310 nan 0.000 0.518 37 G N 1.074 109.877 108.800 0.005 0.000 5.473 37 G HA2 0.268 4.157 3.960 -0.119 0.000 0.206 37 G HA3 0.268 4.157 3.960 -0.119 0.000 0.206 37 G C 0.178 175.027 174.900 -0.084 0.000 0.904 37 G CA 0.031 45.110 45.100 -0.035 0.000 0.697 37 G HN 0.357 nan 8.290 nan 0.000 0.279 38 M N -3.027 116.518 119.600 -0.092 0.000 2.312 38 M HA 0.532 4.940 4.480 -0.119 0.000 0.260 38 M C 0.455 176.668 176.300 -0.145 0.000 1.253 38 M CA 0.283 55.481 55.300 -0.170 0.000 1.114 38 M CB 0.333 32.822 32.600 -0.185 0.000 1.660 38 M HN -0.098 nan 8.290 nan 0.000 0.581 39 Q N 0.132 119.875 119.800 -0.095 0.000 1.880 39 Q HA 0.056 4.324 4.340 -0.119 0.000 0.260 39 Q C -1.820 174.156 176.000 -0.040 0.000 0.656 39 Q CA 0.069 55.834 55.803 -0.064 0.000 0.405 39 Q CB -0.805 27.890 28.738 -0.072 0.000 0.551 39 Q HN 0.635 nan 8.270 nan 0.000 0.323 40 C N 0.915 120.213 119.300 -0.003 0.000 3.284 40 C HA 0.536 4.925 4.460 -0.119 0.000 0.338 40 C C -2.432 172.603 174.990 0.074 0.000 1.237 40 C CA -0.867 58.182 59.018 0.051 0.000 1.276 40 C CB 2.275 30.078 27.740 0.106 0.000 1.601 40 C HN 0.300 nan 8.230 nan 0.000 0.494 41 P HA 0.255 nan 4.420 nan 0.000 0.262 41 P C 0.240 177.589 177.300 0.082 0.000 1.620 41 P CA 0.334 63.471 63.100 0.062 0.000 1.089 41 P CB 0.086 31.811 31.700 0.043 0.000 1.601 42 I N 3.047 123.674 120.570 0.096 0.000 4.013 42 I HA -0.363 3.735 4.170 -0.119 0.000 0.126 42 I C 1.108 177.306 176.117 0.134 0.000 1.122 42 I CA -0.254 61.114 61.300 0.114 0.000 2.729 42 I CB -1.686 36.359 38.000 0.075 0.000 1.642 42 I HN 0.337 nan 8.210 nan 0.000 0.341 43 C N 0.384 119.780 119.300 0.160 0.000 2.323 43 C HA -0.285 4.103 4.460 -0.119 0.000 0.276 43 C C 1.900 176.967 174.990 0.129 0.000 1.151 43 C CA 1.511 60.569 59.018 0.066 0.000 1.789 43 C CB -0.807 26.888 27.740 -0.075 0.000 1.921 43 C HN 0.771 nan 8.230 nan 0.000 0.417 44 Q N -0.641 119.392 119.800 0.389 0.000 2.377 44 Q HA -0.275 3.993 4.340 -0.119 0.000 0.368 44 Q C 0.256 176.408 176.000 0.253 0.000 1.284 44 Q CA 0.652 56.744 55.803 0.481 0.000 1.172 44 Q CB -0.737 28.141 28.738 0.233 0.000 1.331 44 Q HN 0.833 nan 8.270 nan 0.000 0.311 45 A N 2.354 125.328 122.820 0.258 0.000 2.373 45 A HA 0.127 4.375 4.320 -0.119 0.000 0.190 45 A C -2.019 175.627 177.584 0.103 0.000 1.544 45 A CA 0.308 52.419 52.037 0.123 0.000 1.699 45 A CB -0.222 18.812 19.000 0.057 0.000 1.614 45 A HN 0.477 nan 8.150 nan 0.000 0.667 46 P HA 0.027 nan 4.420 nan 0.000 0.253 46 P C 0.749 178.032 177.300 -0.027 0.000 1.508 46 P CA -0.170 62.916 63.100 -0.023 0.000 0.883 46 P CB -0.402 31.244 31.700 -0.091 0.000 1.519 47 W N 2.122 123.357 121.300 -0.108 0.000 2.338 47 W HA -0.101 4.594 4.660 0.058 0.000 0.304 47 W C -1.013 175.490 176.519 -0.028 0.000 1.212 47 W CA 1.871 59.171 57.345 -0.075 0.000 1.264 47 W CB -1.625 27.807 29.460 -0.047 0.000 1.142 47 W HN 0.174 nan 8.180 nan 0.000 0.512 48 P HA -0.052 nan 4.420 nan 0.000 0.222 48 P C 0.536 177.871 177.300 0.058 0.000 1.153 48 P CA 1.176 64.349 63.100 0.123 0.000 0.798 48 P CB 0.003 31.759 31.700 0.094 0.000 0.796 49 L N 0.322 121.562 121.223 0.029 0.000 2.257 49 L HA 0.580 4.848 4.340 -0.119 0.000 0.290 49 L C 0.449 177.300 176.870 -0.032 0.000 1.044 49 L CA -0.454 54.384 54.840 -0.003 0.000 0.810 49 L CB 0.891 42.945 42.059 -0.008 0.000 1.193 49 L HN -0.029 nan 8.230 nan 0.000 0.425 50 G N 1.833 110.615 108.800 -0.030 0.000 2.537 50 G HA2 0.668 4.556 3.960 -0.119 0.000 0.308 50 G HA3 0.668 4.556 3.960 -0.119 0.000 0.308 50 G C -0.312 174.560 174.900 -0.047 0.000 1.237 50 G CA 0.186 45.256 45.100 -0.050 0.000 0.968 50 G HN 0.728 nan 8.290 nan 0.000 0.481 51 A N 0.363 123.147 122.820 -0.059 0.000 2.930 51 A HA 0.496 4.745 4.320 -0.119 0.000 0.213 51 A C 0.378 177.923 177.584 -0.064 0.000 2.276 51 A CA 0.757 52.761 52.037 -0.055 0.000 1.182 51 A CB -0.182 18.783 19.000 -0.058 0.000 1.301 51 A HN 0.612 nan 8.150 nan 0.000 0.481 52 D N 0.717 121.066 120.400 -0.085 0.000 2.499 52 D HA 0.442 5.011 4.640 -0.119 0.000 0.225 52 D C -0.078 176.139 176.300 -0.139 0.000 1.124 52 D CA 0.079 54.020 54.000 -0.097 0.000 0.938 52 D CB 0.479 41.220 40.800 -0.098 0.000 1.014 52 D HN 0.432 nan 8.370 nan 0.000 0.517 53 T N -1.702 112.785 114.554 -0.112 0.000 2.742 53 T HA 0.625 4.903 4.350 -0.119 0.000 0.282 53 T C -1.653 172.997 174.700 -0.082 0.000 1.025 53 T CA -1.337 60.686 62.100 -0.128 0.000 1.020 53 T CB 1.540 70.347 68.868 -0.102 0.000 1.317 53 T HN -0.027 nan 8.240 nan 0.000 0.538 54 P HA 0.391 nan 4.420 nan 0.000 0.216 54 P C 0.835 178.126 177.300 -0.015 0.000 1.154 54 P CA 1.222 64.301 63.100 -0.036 0.000 0.857 54 P CB -0.762 30.923 31.700 -0.025 0.000 0.787 55 A N -0.822 121.997 122.820 -0.002 0.000 6.624 55 A HA 0.033 4.281 4.320 -0.119 0.000 0.226 55 A C -0.350 177.249 177.584 0.025 0.000 2.318 55 A CA 0.463 52.511 52.037 0.018 0.000 0.686 55 A CB -1.933 17.073 19.000 0.010 0.000 0.893 55 A HN 0.405 nan 8.150 nan 0.000 0.362 56 L N 0.000 121.243 121.223 0.034 0.000 0.000 56 L HA 0.000 4.268 4.340 -0.119 0.000 0.000 56 L CA 0.000 54.859 54.840 0.031 0.000 0.000 56 L CB 0.000 42.085 42.059 0.044 0.000 0.000 56 L HN 0.000 nan 8.230 nan 0.000 0.000