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 1jen_1_D DATA FIRST_RESID 5 DATA SEQUENCE HFFEGTEKLL EVWFSXXXXX XXXGSGDLRT IPRSEWDILL KDVQCSIISV DATA SEQUENCE TKTDKQEAYV LS 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.463 175.328 0.224 0.000 0.993 5 H CA 0.000 56.127 56.048 0.131 0.000 1.023 5 H CB 0.000 29.837 29.762 0.126 0.000 1.292 6 F N 1.299 120.723 119.950 -0.877 0.000 2.635 6 F HA 0.590 5.118 4.527 0.000 0.000 0.314 6 F C -2.427 173.199 175.800 -0.289 0.000 1.119 6 F CA -1.443 56.283 58.000 -0.456 0.000 1.000 6 F CB 2.247 41.055 39.000 -0.321 0.000 1.278 6 F HN 0.200 nan 8.300 nan 0.000 0.446 7 F N 4.574 123.683 119.950 -1.402 0.000 2.569 7 F HA 0.492 5.019 4.527 0.001 0.000 0.312 7 F C -0.999 174.095 175.800 -1.177 0.000 1.109 7 F CA -0.614 56.812 58.000 -0.956 0.000 0.919 7 F CB 1.615 40.337 39.000 -0.463 0.000 1.211 7 F HN 0.502 nan 8.300 nan 0.000 0.446 8 E N 3.234 122.617 120.200 -1.361 0.000 1.963 8 E HA 0.342 4.692 4.350 0.000 0.000 0.274 8 E C 0.888 177.104 176.600 -0.640 0.000 1.061 8 E CA 0.285 56.252 56.400 -0.722 0.000 0.847 8 E CB 0.877 30.387 29.700 -0.317 0.000 1.083 8 E HN 0.785 nan 8.360 nan 0.000 0.402 9 G N 3.260 111.907 108.800 -0.255 0.000 2.448 9 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 9 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 9 G C 0.554 175.430 174.900 -0.040 0.000 1.135 9 G CA 0.201 45.284 45.100 -0.028 0.000 0.784 9 G HN 0.511 nan 8.290 nan 0.000 0.543 10 T N 2.122 116.643 114.554 -0.055 0.000 2.822 10 T HA 0.226 4.576 4.350 0.000 0.000 0.288 10 T C 0.118 174.795 174.700 -0.038 0.000 0.991 10 T CA 0.430 62.514 62.100 -0.027 0.000 1.176 10 T CB 0.880 69.741 68.868 -0.012 0.000 0.951 10 T HN 0.379 nan 8.240 nan 0.000 0.526 11 E N 2.154 122.345 120.200 -0.016 0.000 2.312 11 E HA 0.403 4.754 4.350 0.000 0.000 0.259 11 E C -0.078 176.515 176.600 -0.011 0.000 1.122 11 E CA -0.709 55.683 56.400 -0.013 0.000 0.922 11 E CB 0.910 30.610 29.700 -0.000 0.000 1.109 11 E HN 0.421 nan 8.360 nan 0.000 0.442 12 K N 1.148 121.543 120.400 -0.010 0.000 2.358 12 K HA 0.421 4.741 4.320 0.000 0.000 0.260 12 K C -1.364 175.234 176.600 -0.003 0.000 0.956 12 K CA -0.798 55.486 56.287 -0.006 0.000 0.834 12 K CB 1.284 33.780 32.500 -0.006 0.000 1.102 12 K HN 0.191 nan 8.250 nan 0.000 0.431 13 L N 4.338 125.561 121.223 -0.000 0.000 2.341 13 L HA 0.523 4.864 4.340 0.000 0.000 0.278 13 L C -1.753 175.118 176.870 0.001 0.000 1.005 13 L CA -0.886 53.953 54.840 -0.000 0.000 0.818 13 L CB 1.389 43.450 42.059 0.003 0.000 1.259 13 L HN 0.531 nan 8.230 nan 0.000 0.418 14 L N 4.624 125.844 121.223 -0.004 0.000 2.356 14 L HA 0.621 4.961 4.340 0.000 0.000 0.277 14 L C -1.010 175.852 176.870 -0.013 0.000 0.996 14 L CA 0.014 54.852 54.840 -0.003 0.000 0.822 14 L CB 1.650 43.709 42.059 0.001 0.000 1.256 14 L HN 0.802 nan 8.230 nan 0.000 0.413 15 E N 4.017 124.214 120.200 -0.005 0.000 2.241 15 E HA 0.685 5.035 4.350 0.000 0.000 0.263 15 E C -1.982 174.606 176.600 -0.019 0.000 0.882 15 E CA -0.639 55.749 56.400 -0.018 0.000 0.769 15 E CB 1.862 31.583 29.700 0.035 0.000 1.185 15 E HN 0.463 nan 8.360 nan 0.000 0.415 16 V N 4.104 123.951 119.914 -0.111 0.000 2.638 16 V HA 0.452 4.573 4.120 0.000 0.000 0.306 16 V C -1.209 174.714 176.094 -0.285 0.000 1.052 16 V CA -0.828 61.350 62.300 -0.202 0.000 0.885 16 V CB 1.338 32.923 31.823 -0.395 0.000 0.999 16 V HN 0.659 nan 8.190 nan 0.000 0.424 17 W N 3.671 124.805 121.300 -0.276 0.000 2.417 17 W HA 0.769 5.429 4.660 0.000 0.000 0.315 17 W C -0.412 175.972 176.519 -0.224 0.000 1.045 17 W CA -0.398 56.868 57.345 -0.132 0.000 1.221 17 W CB 1.263 30.690 29.460 -0.056 0.000 1.309 17 W HN 0.381 nan 8.180 nan 0.000 0.453 18 F N 1.735 121.808 119.950 0.204 0.000 2.461 18 F HA 0.702 5.229 4.527 0.000 0.000 0.332 18 F C 0.981 176.863 175.800 0.136 0.000 1.073 18 F CA -0.419 57.663 58.000 0.137 0.000 1.017 18 F CB 1.445 40.496 39.000 0.084 0.000 1.301 18 F HN 0.274 nan 8.300 nan 0.000 0.492 29 S N 0.138 115.821 115.700 -0.027 0.000 2.486 29 S HA 0.372 4.842 4.470 0.000 0.000 0.220 29 S C 1.950 176.546 174.600 -0.006 0.000 1.011 29 S CA 1.092 59.282 58.200 -0.016 0.000 0.921 29 S CB 0.186 63.374 63.200 -0.019 0.000 0.785 29 S HN 2.715 nan 8.310 nan 0.000 0.517 30 G N 0.939 109.733 108.800 -0.010 0.000 2.160 30 G HA2 -0.196 3.764 3.960 0.000 0.000 0.251 30 G HA3 -0.196 3.764 3.960 0.000 0.000 0.251 30 G C -0.364 174.545 174.900 0.015 0.000 1.008 30 G CA 0.367 45.472 45.100 0.007 0.000 0.724 30 G HN 0.671 nan 8.290 nan 0.000 0.514 31 D N -0.775 119.625 120.400 -0.001 0.000 2.763 31 D HA 0.322 4.963 4.640 0.000 0.000 0.235 31 D C 1.493 177.796 176.300 0.005 0.000 1.334 31 D CA -0.696 53.313 54.000 0.014 0.000 0.950 31 D CB 1.000 41.814 40.800 0.023 0.000 1.433 31 D HN -0.021 nan 8.370 nan 0.000 0.580 32 L N 2.700 123.934 121.223 0.019 0.000 2.265 32 L HA -0.058 4.282 4.340 0.000 0.000 0.215 32 L C 2.124 179.077 176.870 0.138 0.000 1.117 32 L CA 0.852 55.720 54.840 0.047 0.000 0.782 32 L CB -0.048 42.065 42.059 0.090 0.000 0.914 32 L HN 0.210 nan 8.230 nan 0.000 0.441 33 R N -1.017 119.554 120.500 0.119 0.000 2.339 33 R HA -0.045 4.295 4.340 0.000 0.000 0.199 33 R C 1.836 178.207 176.300 0.118 0.000 1.018 33 R CA 0.725 56.919 56.100 0.156 0.000 1.036 33 R CB -0.281 30.084 30.300 0.108 0.000 0.899 33 R HN 0.236 nan 8.270 nan 0.000 0.473 34 T N 0.901 115.489 114.554 0.056 0.000 3.043 34 T HA 0.118 4.468 4.350 0.000 0.000 0.263 34 T C 0.839 175.520 174.700 -0.032 0.000 1.094 34 T CA 0.324 62.430 62.100 0.009 0.000 1.127 34 T CB 0.080 68.936 68.868 -0.021 0.000 0.905 34 T HN 0.096 nan 8.240 nan 0.000 0.490 35 I N 3.300 123.831 120.570 -0.064 0.000 2.662 35 I HA 0.085 4.255 4.170 0.000 0.000 0.285 35 I C -2.231 173.757 176.117 -0.215 0.000 1.161 35 I CA -1.833 59.303 61.300 -0.274 0.000 1.415 35 I CB 0.263 37.901 38.000 -0.603 0.000 1.385 35 I HN -0.048 nan 8.210 nan 0.000 0.552 36 P HA 0.029 nan 4.420 nan 0.000 0.269 36 P C 0.425 177.689 177.300 -0.060 0.000 1.209 36 P CA -0.383 62.663 63.100 -0.090 0.000 0.776 36 P CB 0.613 32.255 31.700 -0.097 0.000 0.876 37 R N 3.153 123.733 120.500 0.132 0.000 2.103 37 R HA -0.191 4.149 4.340 0.000 0.000 0.242 37 R C 1.943 178.329 176.300 0.144 0.000 1.142 37 R CA 2.633 58.887 56.100 0.257 0.000 0.960 37 R CB -1.497 28.933 30.300 0.216 0.000 0.858 37 R HN 0.537 nan 8.270 nan 0.000 0.439 38 S N -0.117 115.612 115.700 0.047 0.000 2.399 38 S HA -0.118 4.352 4.470 0.000 0.000 0.231 38 S C 1.627 176.210 174.600 -0.028 0.000 1.022 38 S CA 1.121 59.330 58.200 0.015 0.000 0.983 38 S CB -0.296 62.901 63.200 -0.005 0.000 0.803 38 S HN 0.386 nan 8.310 nan 0.000 0.480 39 E N 0.667 120.792 120.200 -0.125 0.000 2.107 39 E HA -0.036 4.314 4.350 0.000 0.000 0.191 39 E C 1.622 178.118 176.600 -0.172 0.000 0.982 39 E CA 0.802 57.072 56.400 -0.218 0.000 0.809 39 E CB -0.380 29.083 29.700 -0.395 0.000 0.756 39 E HN 0.812 nan 8.360 nan 0.000 0.459 40 W N 1.682 122.943 121.300 -0.065 0.000 2.381 40 W HA -0.136 4.524 4.660 0.000 0.000 0.301 40 W C 1.962 178.432 176.519 -0.081 0.000 1.205 40 W CA 0.386 57.666 57.345 -0.108 0.000 1.285 40 W CB -0.014 29.332 29.460 -0.190 0.000 1.133 40 W HN 0.009 nan 8.180 nan 0.000 0.521 41 D N 0.432 120.938 120.400 0.176 0.000 2.117 41 D HA -0.181 4.459 4.640 0.000 0.000 0.197 41 D C 2.008 178.347 176.300 0.065 0.000 0.987 41 D CA 1.473 55.534 54.000 0.101 0.000 0.829 41 D CB -0.592 40.255 40.800 0.078 0.000 0.961 41 D HN 0.192 nan 8.370 nan 0.000 0.460 42 I N 0.614 121.208 120.570 0.041 0.000 2.202 42 I HA -0.217 3.953 4.170 0.000 0.000 0.242 42 I C 2.599 178.734 176.117 0.030 0.000 1.091 42 I CA 0.530 61.841 61.300 0.019 0.000 1.368 42 I CB -0.197 37.796 38.000 -0.012 0.000 1.058 42 I HN -0.016 nan 8.210 nan 0.000 0.410 43 L N 0.293 121.543 121.223 0.045 0.000 2.012 43 L HA -0.258 4.082 4.340 0.000 0.000 0.210 43 L C 2.411 179.325 176.870 0.073 0.000 1.073 43 L CA 1.594 56.474 54.840 0.067 0.000 0.748 43 L CB -0.138 41.995 42.059 0.123 0.000 0.891 43 L HN 0.155 nan 8.230 nan 0.000 0.431 44 L N -0.020 121.253 121.223 0.084 0.000 2.056 44 L HA -0.178 4.162 4.340 0.000 0.000 0.207 44 L C 2.547 179.442 176.870 0.042 0.000 1.078 44 L CA 1.635 56.507 54.840 0.054 0.000 0.749 44 L CB -1.193 40.891 42.059 0.041 0.000 0.901 44 L HN 0.267 nan 8.230 nan 0.000 0.433 45 K N 0.116 120.541 120.400 0.041 0.000 2.097 45 K HA -0.159 4.161 4.320 0.000 0.000 0.206 45 K C 1.551 178.168 176.600 0.029 0.000 1.049 45 K CA 1.176 57.483 56.287 0.033 0.000 0.933 45 K CB -0.208 32.310 32.500 0.029 0.000 0.717 45 K HN 0.208 nan 8.250 nan 0.000 0.442 46 D N -0.504 119.913 120.400 0.028 0.000 2.351 46 D HA -0.089 4.551 4.640 0.000 0.000 0.216 46 D C 0.755 177.071 176.300 0.026 0.000 0.968 46 D CA 1.147 55.162 54.000 0.024 0.000 0.899 46 D CB 0.281 41.094 40.800 0.021 0.000 0.907 46 D HN 0.228 nan 8.370 nan 0.000 0.514 47 V N -2.802 117.130 119.914 0.029 0.000 2.988 47 V HA 0.243 4.363 4.120 0.000 0.000 0.356 47 V C -0.013 176.100 176.094 0.030 0.000 1.380 47 V CA -0.558 61.759 62.300 0.028 0.000 1.184 47 V CB -0.439 31.401 31.823 0.028 0.000 1.204 47 V HN -0.037 nan 8.190 nan 0.000 0.530 48 Q N -0.661 119.157 119.800 0.031 0.000 2.453 48 Q HA -0.218 4.123 4.340 0.000 0.000 0.330 48 Q C -0.160 175.862 176.000 0.037 0.000 1.417 48 Q CA 0.928 56.751 55.803 0.034 0.000 0.902 48 Q CB -1.699 27.061 28.738 0.036 0.000 1.154 48 Q HN 0.843 nan 8.270 nan 0.000 0.395 49 C N 0.298 119.618 119.300 0.034 0.000 3.173 49 C HA 0.864 5.324 4.460 0.000 0.000 0.310 49 C C -0.699 174.310 174.990 0.030 0.000 1.306 49 C CA 0.511 59.549 59.018 0.032 0.000 1.426 49 C CB 2.403 30.160 27.740 0.028 0.000 1.800 49 C HN 0.664 nan 8.230 nan 0.000 0.470 50 S N 2.635 118.352 115.700 0.028 0.000 2.570 50 S HA 0.688 5.158 4.470 0.000 0.000 0.270 50 S C -1.212 173.408 174.600 0.034 0.000 1.149 50 S CA -0.665 57.554 58.200 0.032 0.000 0.837 50 S CB 0.742 63.962 63.200 0.033 0.000 1.124 50 S HN 0.762 nan 8.310 nan 0.000 0.465 51 I N 2.058 122.658 120.570 0.050 0.000 2.441 51 I HA 0.275 4.445 4.170 0.000 0.000 0.287 51 I C 0.700 176.857 176.117 0.068 0.000 1.049 51 I CA -0.328 61.019 61.300 0.079 0.000 1.381 51 I CB 0.638 38.725 38.000 0.145 0.000 1.409 51 I HN 0.695 nan 8.210 nan 0.000 0.523 52 I N 3.166 123.769 120.570 0.056 0.000 3.339 52 I HA 0.051 4.221 4.170 0.000 0.000 0.285 52 I C 0.811 176.942 176.117 0.024 0.000 1.201 52 I CA 0.691 62.010 61.300 0.031 0.000 1.434 52 I CB 0.528 38.537 38.000 0.015 0.000 1.152 52 I HN 0.542 nan 8.210 nan 0.000 0.443 53 S N -0.518 115.197 115.700 0.026 0.000 2.550 53 S HA 0.620 5.091 4.470 0.000 0.000 0.270 53 S C -1.232 173.335 174.600 -0.055 0.000 1.145 53 S CA -0.484 57.709 58.200 -0.011 0.000 0.852 53 S CB 1.852 65.036 63.200 -0.026 0.000 1.119 53 S HN -0.160 nan 8.310 nan 0.000 0.465 54 V N 2.637 122.475 119.914 -0.127 0.000 2.709 54 V HA 0.732 4.852 4.120 0.000 0.000 0.308 54 V C -0.587 175.360 176.094 -0.246 0.000 1.062 54 V CA -0.571 61.540 62.300 -0.315 0.000 0.901 54 V CB 1.933 33.553 31.823 -0.338 0.000 1.003 54 V HN 0.907 nan 8.190 nan 0.000 0.425 55 T N 4.242 118.621 114.554 -0.292 0.000 2.921 55 T HA 0.568 4.919 4.350 0.000 0.000 0.297 55 T C -0.831 173.750 174.700 -0.200 0.000 1.013 55 T CA -0.838 61.150 62.100 -0.186 0.000 0.990 55 T CB 1.722 70.512 68.868 -0.129 0.000 1.023 55 T HN 0.655 nan 8.240 nan 0.000 0.447 56 K N 1.745 122.063 120.400 -0.137 0.000 2.371 56 K HA 0.776 5.096 4.320 0.000 0.000 0.251 56 K C -0.136 176.426 176.600 -0.064 0.000 0.934 56 K CA -0.979 55.244 56.287 -0.107 0.000 0.798 56 K CB 2.152 34.598 32.500 -0.090 0.000 1.204 56 K HN 0.742 nan 8.250 nan 0.000 0.427 57 T N -2.696 111.829 114.554 -0.049 0.000 2.807 57 T HA 0.250 4.601 4.350 0.000 0.000 0.277 57 T C 0.398 175.088 174.700 -0.017 0.000 1.006 57 T CA -0.718 61.364 62.100 -0.029 0.000 1.006 57 T CB 1.062 69.915 68.868 -0.025 0.000 1.274 57 T HN 0.321 nan 8.240 nan 0.000 0.569 58 D N 0.061 120.456 120.400 -0.008 0.000 2.144 58 D HA -0.018 4.623 4.640 0.000 0.000 0.200 58 D C 1.790 178.093 176.300 0.005 0.000 0.978 58 D CA 1.242 55.242 54.000 0.000 0.000 0.833 58 D CB 0.048 40.851 40.800 0.004 0.000 0.961 58 D HN 0.546 nan 8.370 nan 0.000 0.470 59 K N -0.193 120.209 120.400 0.004 0.000 2.186 59 K HA 0.029 4.349 4.320 0.000 0.000 0.202 59 K C 1.038 177.639 176.600 0.002 0.000 1.052 59 K CA 0.447 56.739 56.287 0.009 0.000 0.965 59 K CB 0.357 32.865 32.500 0.013 0.000 0.746 59 K HN 0.332 nan 8.250 nan 0.000 0.457 60 Q N -0.004 119.791 119.800 -0.009 0.000 2.575 60 Q HA 0.335 4.675 4.340 0.000 0.000 0.290 60 Q C -1.741 174.239 176.000 -0.034 0.000 0.963 60 Q CA -0.941 54.852 55.803 -0.016 0.000 0.783 60 Q CB 1.546 30.268 28.738 -0.027 0.000 1.467 60 Q HN -0.113 nan 8.270 nan 0.000 0.402 61 E N 0.241 120.423 120.200 -0.031 0.000 2.187 61 E HA 0.695 5.045 4.350 0.000 0.000 0.268 61 E C -1.356 175.169 176.600 -0.125 0.000 0.896 61 E CA -0.940 55.396 56.400 -0.107 0.000 0.766 61 E CB 2.140 31.799 29.700 -0.069 0.000 1.142 61 E HN 0.616 nan 8.360 nan 0.000 0.408 62 A N 3.160 125.832 122.820 -0.248 0.000 2.330 62 A HA 0.632 4.952 4.320 0.000 0.000 0.327 62 A C -1.550 175.837 177.584 -0.328 0.000 1.155 62 A CA -0.508 51.431 52.037 -0.164 0.000 0.803 62 A CB 0.423 19.360 19.000 -0.106 0.000 1.208 62 A HN 0.558 nan 8.150 nan 0.000 0.477 63 Y N 0.987 121.217 120.300 -0.117 0.000 2.391 63 Y HA 0.478 5.029 4.550 0.001 0.000 0.341 63 Y C -0.071 175.780 175.900 -0.083 0.000 0.965 63 Y CA -0.857 57.178 58.100 -0.109 0.000 1.067 63 Y CB 2.164 40.526 38.460 -0.162 0.000 1.199 63 Y HN 0.378 nan 8.280 nan 0.000 0.450 64 V N 5.487 125.443 119.914 0.070 0.000 2.383 64 V HA 0.348 4.468 4.120 0.000 0.000 0.275 64 V C 0.033 176.154 176.094 0.045 0.000 1.036 64 V CA -0.696 61.624 62.300 0.035 0.000 0.889 64 V CB 0.708 32.534 31.823 0.005 0.000 0.985 64 V HN 0.600 nan 8.190 nan 0.000 0.459 65 L N 3.836 125.077 121.223 0.031 0.000 2.399 65 L HA 0.514 4.854 4.340 0.000 0.000 0.265 65 L C 1.136 178.017 176.870 0.019 0.000 1.089 65 L CA -0.431 54.424 54.840 0.024 0.000 0.802 65 L CB 1.500 43.566 42.059 0.012 0.000 1.180 65 L HN 0.796 nan 8.230 nan 0.000 0.454 66 S N 0.000 115.712 115.700 0.020 0.000 0.000 66 S HA 0.000 4.470 4.470 0.000 0.000 0.000 66 S CA 0.000 58.208 58.200 0.013 0.000 0.000 66 S CB 0.000 63.212 63.200 0.019 0.000 0.000 66 S HN 0.000 nan 8.310 nan 0.000 0.000