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 1log_1_D DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFHSELAGTS DATA SEQUENCE S 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 0.000 176.575 176.600 -0.041 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 2 T N 2.254 116.778 114.554 -0.050 0.000 2.809 2 T HA 0.625 4.975 4.350 -0.000 0.000 0.284 2 T C -0.970 173.614 174.700 -0.193 0.000 0.992 2 T CA -0.262 61.760 62.100 -0.130 0.000 0.957 2 T CB 1.211 70.021 68.868 -0.096 0.000 0.942 2 T HN 0.256 nan 8.240 nan 0.000 0.439 3 S N 3.553 119.085 115.700 -0.280 0.000 2.578 3 S HA 0.734 5.204 4.470 -0.000 0.000 0.301 3 S C -1.528 172.818 174.600 -0.423 0.000 1.091 3 S CA -0.556 57.515 58.200 -0.214 0.000 1.032 3 S CB 0.814 63.959 63.200 -0.090 0.000 1.064 3 S HN 0.707 nan 8.310 nan 0.000 0.508 4 Y N 0.332 120.641 120.300 0.015 0.000 2.462 4 Y HA 0.613 5.163 4.550 -0.000 0.000 0.346 4 Y C 0.450 176.360 175.900 0.018 0.000 0.976 4 Y CA -0.654 57.454 58.100 0.014 0.000 1.044 4 Y CB 2.275 40.743 38.460 0.013 0.000 1.230 4 Y HN 0.498 nan 8.280 nan 0.000 0.455 5 T N 3.757 118.399 114.554 0.146 0.000 2.903 5 T HA 0.665 5.014 4.350 -0.000 0.000 0.299 5 T C -1.951 172.796 174.700 0.078 0.000 1.093 5 T CA -0.636 61.520 62.100 0.093 0.000 1.002 5 T CB 1.919 70.819 68.868 0.054 0.000 1.127 5 T HN 0.414 nan 8.240 nan 0.000 0.488 6 L N 3.002 124.263 121.223 0.063 0.000 2.493 6 L HA 0.646 4.986 4.340 -0.000 0.000 0.265 6 L C -1.819 175.076 176.870 0.041 0.000 0.954 6 L CA -0.431 54.438 54.840 0.048 0.000 0.844 6 L CB 1.974 44.060 42.059 0.045 0.000 1.302 6 L HN 0.608 nan 8.230 nan 0.000 0.405 7 N N 3.330 122.050 118.700 0.033 0.000 2.225 7 N HA 0.652 5.392 4.740 -0.000 0.000 0.298 7 N C -1.424 174.102 175.510 0.026 0.000 1.076 7 N CA -0.627 52.442 53.050 0.031 0.000 0.792 7 N CB 2.516 41.021 38.487 0.029 0.000 1.498 7 N HN 0.511 nan 8.380 nan 0.000 0.474 8 E N 0.271 120.487 120.200 0.026 0.000 2.383 8 E HA 0.403 4.753 4.350 -0.000 0.000 0.275 8 E C -1.587 175.032 176.600 0.032 0.000 0.918 8 E CA -0.683 55.731 56.400 0.024 0.000 0.764 8 E CB 2.052 31.761 29.700 0.014 0.000 1.252 8 E HN 0.200 nan 8.360 nan 0.000 0.449 9 V N 3.159 123.095 119.914 0.037 0.000 2.408 9 V HA 0.390 4.510 4.120 -0.000 0.000 0.267 9 V C -0.361 175.777 176.094 0.073 0.000 1.047 9 V CA -0.377 61.953 62.300 0.050 0.000 0.937 9 V CB 1.022 32.873 31.823 0.046 0.000 0.999 9 V HN 0.458 nan 8.190 nan 0.000 0.472 10 V N 8.535 128.505 119.914 0.095 0.000 2.447 10 V HA 0.579 4.699 4.120 -0.000 0.000 0.292 10 V C -2.199 174.029 176.094 0.224 0.000 1.021 10 V CA -1.804 60.595 62.300 0.165 0.000 0.850 10 V CB 2.382 34.250 31.823 0.075 0.000 1.005 10 V HN 0.830 nan 8.190 nan 0.000 0.426 11 P HA 0.230 nan 4.420 nan 0.000 0.260 11 P C 1.153 178.525 177.300 0.119 0.000 1.651 11 P CA -0.146 63.027 63.100 0.121 0.000 1.139 11 P CB 0.879 32.586 31.700 0.012 0.000 1.756 12 L N 2.451 123.779 121.223 0.175 0.000 2.081 12 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 12 L C 2.391 179.289 176.870 0.046 0.000 1.080 12 L CA 1.978 56.942 54.840 0.208 0.000 0.754 12 L CB -0.694 41.439 42.059 0.123 0.000 0.893 12 L HN 0.345 nan 8.230 nan 0.000 0.433 13 K N -0.618 119.751 120.400 -0.051 0.000 2.442 13 K HA -0.127 4.192 4.320 -0.000 0.000 0.198 13 K C 1.364 177.841 176.600 -0.204 0.000 1.042 13 K CA 0.901 57.131 56.287 -0.096 0.000 0.958 13 K CB -0.041 32.409 32.500 -0.084 0.000 0.766 13 K HN 0.235 nan 8.250 nan 0.000 0.474 14 E N 0.136 120.070 120.200 -0.443 0.000 2.371 14 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 14 E C 0.929 177.107 176.600 -0.703 0.000 1.012 14 E CA 0.714 56.707 56.400 -0.679 0.000 0.860 14 E CB -0.019 29.053 29.700 -1.046 0.000 0.811 14 E HN 0.463 nan 8.360 nan 0.000 0.502 15 F N -0.127 119.823 119.950 0.001 0.000 2.557 15 F HA 0.066 4.593 4.527 -0.000 0.000 0.278 15 F C 1.225 177.028 175.800 0.005 0.000 1.051 15 F CA -0.354 57.648 58.000 0.003 0.000 1.357 15 F CB -0.273 38.729 39.000 0.004 0.000 1.104 15 F HN -0.252 nan 8.300 nan 0.000 0.654 16 V N -0.943 119.073 119.914 0.171 0.000 2.973 16 V HA 0.626 4.746 4.120 -0.000 0.000 0.314 16 V C -2.271 173.856 176.094 0.057 0.000 1.066 16 V CA -2.233 60.130 62.300 0.103 0.000 1.021 16 V CB 0.480 32.358 31.823 0.092 0.000 1.076 16 V HN -0.131 nan 8.190 nan 0.000 0.462 17 P HA 0.297 nan 4.420 nan 0.000 0.274 17 P C 0.542 177.861 177.300 0.033 0.000 1.260 17 P CA -0.283 62.851 63.100 0.057 0.000 0.793 17 P CB 0.532 32.285 31.700 0.088 0.000 1.048 18 E N -1.175 119.042 120.200 0.029 0.000 2.106 18 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 18 E C -0.199 176.276 176.600 -0.208 0.000 0.984 18 E CA 1.042 57.387 56.400 -0.090 0.000 0.806 18 E CB -0.033 29.620 29.700 -0.079 0.000 0.750 18 E HN 0.419 nan 8.360 nan 0.000 0.458 19 W N 0.637 121.935 121.300 -0.003 0.000 2.573 19 W HA 0.390 5.051 4.660 0.000 0.000 0.326 19 W C -0.498 176.015 176.519 -0.010 0.000 1.049 19 W CA -0.819 56.521 57.345 -0.009 0.000 1.220 19 W CB 1.406 30.858 29.460 -0.012 0.000 1.373 19 W HN -0.265 nan 8.180 nan 0.000 0.507 20 V N 0.438 120.481 119.914 0.215 0.000 3.130 20 V HA 0.674 4.794 4.120 -0.000 0.000 0.310 20 V C -0.679 175.456 176.094 0.069 0.000 1.158 20 V CA -1.737 60.625 62.300 0.104 0.000 1.029 20 V CB 2.108 33.956 31.823 0.043 0.000 1.057 20 V HN 0.565 nan 8.190 nan 0.000 0.436 21 R N 1.530 122.043 120.500 0.021 0.000 2.589 21 R HA 0.771 5.111 4.340 -0.000 0.000 0.293 21 R C -0.765 175.498 176.300 -0.062 0.000 0.963 21 R CA -0.630 55.456 56.100 -0.023 0.000 0.905 21 R CB 2.101 32.395 30.300 -0.010 0.000 1.144 21 R HN 0.955 nan 8.270 nan 0.000 0.459 22 I N -1.715 118.781 120.570 -0.124 0.000 2.863 22 I HA 0.921 5.091 4.170 -0.000 0.000 0.311 22 I C 0.203 176.265 176.117 -0.091 0.000 1.026 22 I CA -0.633 60.581 61.300 -0.144 0.000 1.077 22 I CB 2.326 40.152 38.000 -0.289 0.000 1.262 22 I HN 0.680 nan 8.210 nan 0.000 0.461 23 G N 2.114 110.807 108.800 -0.179 0.000 2.325 23 G HA2 0.490 4.450 3.960 -0.000 0.000 0.295 23 G HA3 0.490 4.450 3.960 -0.000 0.000 0.295 23 G C -2.034 172.516 174.900 -0.584 0.000 1.274 23 G CA -0.744 44.170 45.100 -0.311 0.000 0.857 23 G HN 0.521 nan 8.290 nan 0.000 0.499 24 F N -0.001 119.840 119.950 -0.182 0.000 2.577 24 F HA 0.857 5.384 4.527 -0.000 0.000 0.318 24 F C 0.489 176.209 175.800 -0.132 0.000 1.065 24 F CA -0.830 57.050 58.000 -0.201 0.000 0.929 24 F CB 2.625 41.450 39.000 -0.292 0.000 1.237 24 F HN 0.506 nan 8.300 nan 0.000 0.468 25 S N 0.934 116.688 115.700 0.090 0.000 2.549 25 S HA 0.931 5.401 4.470 -0.000 0.000 0.280 25 S C -1.477 173.083 174.600 -0.067 0.000 1.109 25 S CA -0.382 57.820 58.200 0.003 0.000 0.905 25 S CB 1.473 64.662 63.200 -0.018 0.000 1.081 25 S HN 0.989 nan 8.310 nan 0.000 0.477 26 A N 2.291 125.040 122.820 -0.119 0.000 2.488 26 A HA 0.808 5.128 4.320 -0.000 0.000 0.298 26 A C -0.368 177.092 177.584 -0.207 0.000 1.044 26 A CA -0.575 51.290 52.037 -0.286 0.000 0.693 26 A CB 1.406 20.180 19.000 -0.377 0.000 1.272 26 A HN 1.015 nan 8.150 nan 0.000 0.402 27 T N -1.078 113.344 114.554 -0.220 0.000 2.887 27 T HA 0.916 5.265 4.350 -0.000 0.000 0.292 27 T C -0.070 174.637 174.700 0.012 0.000 1.087 27 T CA -0.072 61.984 62.100 -0.073 0.000 1.009 27 T CB 1.676 70.517 68.868 -0.045 0.000 1.203 27 T HN 1.669 nan 8.240 nan 0.000 0.518 28 T N -2.332 112.261 114.554 0.066 0.000 2.901 28 T HA 0.855 5.205 4.350 -0.000 0.000 0.293 28 T C 0.384 175.136 174.700 0.086 0.000 1.084 28 T CA -0.215 61.959 62.100 0.124 0.000 1.008 28 T CB 1.651 70.631 68.868 0.186 0.000 1.170 28 T HN 1.098 nan 8.240 nan 0.000 0.509 29 G N -0.096 108.764 108.800 0.101 0.000 3.190 29 G HA2 0.574 4.534 3.960 -0.000 0.000 0.191 29 G HA3 0.574 4.534 3.960 -0.000 0.000 0.191 29 G C 1.168 176.129 174.900 0.100 0.000 1.523 29 G CA 0.096 45.240 45.100 0.072 0.000 0.842 29 G HN 1.027 nan 8.290 nan 0.000 0.782 30 A N -0.404 122.468 122.820 0.086 0.000 1.970 30 A HA 0.314 4.634 4.320 -0.000 0.000 0.216 30 A C 1.074 178.755 177.584 0.161 0.000 1.170 30 A CA 1.018 53.115 52.037 0.100 0.000 0.645 30 A CB -0.263 18.773 19.000 0.059 0.000 0.816 30 A HN 0.452 nan 8.150 nan 0.000 0.447 31 E N -1.321 118.949 120.200 0.117 0.000 2.232 31 E HA 0.593 4.942 4.350 -0.000 0.000 0.264 31 E C -0.989 175.700 176.600 0.148 0.000 0.973 31 E CA -0.623 55.801 56.400 0.041 0.000 0.849 31 E CB 1.366 31.023 29.700 -0.070 0.000 1.198 31 E HN 0.438 nan 8.360 nan 0.000 0.407 32 F N -1.592 118.363 119.950 0.009 0.000 2.923 32 F HA 0.877 5.404 4.527 0.000 0.000 0.323 32 F C -1.263 174.527 175.800 -0.016 0.000 1.189 32 F CA -1.066 56.944 58.000 0.017 0.000 0.930 32 F CB 1.188 40.194 39.000 0.009 0.000 1.414 32 F HN 0.585 nan 8.300 nan 0.000 0.496 33 A N 0.330 123.277 122.820 0.212 0.000 2.549 33 A HA 0.706 5.026 4.320 -0.000 0.000 0.297 33 A C -1.726 175.791 177.584 -0.111 0.000 0.983 33 A CA -0.533 51.489 52.037 -0.024 0.000 0.654 33 A CB 0.041 18.908 19.000 -0.223 0.000 1.319 33 A HN 2.103 nan 8.150 nan 0.000 0.428 34 A N 0.741 123.470 122.820 -0.152 0.000 2.354 34 A HA 0.695 5.015 4.320 -0.000 0.000 0.269 34 A C -0.436 176.947 177.584 -0.336 0.000 1.109 34 A CA -0.031 51.924 52.037 -0.136 0.000 0.800 34 A CB -0.101 18.860 19.000 -0.064 0.000 1.045 34 A HN 1.009 nan 8.150 nan 0.000 0.489 35 H N 0.914 119.966 119.070 -0.030 0.000 2.727 35 H HA 0.516 5.072 4.556 -0.000 0.000 0.330 35 H C -0.738 174.534 175.328 -0.094 0.000 0.986 35 H CA -0.254 55.755 56.048 -0.065 0.000 1.251 35 H CB 1.241 30.963 29.762 -0.067 0.000 1.493 35 H HN 0.778 nan 8.280 nan 0.000 0.515 36 E N 1.720 121.897 120.200 -0.037 0.000 2.369 36 E HA 0.617 4.966 4.350 -0.000 0.000 0.270 36 E C -1.026 175.480 176.600 -0.157 0.000 0.909 36 E CA -1.143 55.207 56.400 -0.084 0.000 0.775 36 E CB 3.199 32.863 29.700 -0.060 0.000 1.270 36 E HN 0.150 nan 8.360 nan 0.000 0.445 37 V N 2.609 122.402 119.914 -0.202 0.000 2.531 37 V HA 0.149 4.269 4.120 -0.000 0.000 0.301 37 V C -0.025 176.000 176.094 -0.115 0.000 1.034 37 V CA -0.428 61.712 62.300 -0.266 0.000 0.865 37 V CB 1.528 33.003 31.823 -0.580 0.000 0.995 37 V HN 0.619 nan 8.190 nan 0.000 0.424 38 L N 3.253 124.442 121.223 -0.057 0.000 2.354 38 L HA 0.290 4.630 4.340 -0.000 0.000 0.212 38 L C 0.900 177.804 176.870 0.058 0.000 1.091 38 L CA 0.925 55.767 54.840 0.004 0.000 0.828 38 L CB 0.226 42.288 42.059 0.006 0.000 0.973 38 L HN 0.856 nan 8.230 nan 0.000 0.461 39 S N -3.026 112.730 115.700 0.094 0.000 2.565 39 S HA 0.548 5.018 4.470 -0.000 0.000 0.269 39 S C -2.004 172.794 174.600 0.329 0.000 1.153 39 S CA -0.781 57.534 58.200 0.191 0.000 0.835 39 S CB 1.750 65.043 63.200 0.156 0.000 1.122 39 S HN 0.072 nan 8.310 nan 0.000 0.462 40 W N 2.129 123.539 121.300 0.184 0.000 3.405 40 W HA 0.664 5.324 4.660 -0.000 0.000 0.329 40 W C -2.549 174.139 176.519 0.281 0.000 1.142 40 W CA -1.359 56.142 57.345 0.259 0.000 1.235 40 W CB 1.244 30.886 29.460 0.303 0.000 1.341 40 W HN 0.881 nan 8.180 nan 0.000 0.481 41 Y N 7.251 127.743 120.300 0.321 0.000 2.462 41 Y HA 0.768 5.318 4.550 -0.000 0.000 0.346 41 Y C -2.037 173.910 175.900 0.079 0.000 0.976 41 Y CA -1.798 56.360 58.100 0.098 0.000 1.044 41 Y CB 1.636 40.168 38.460 0.121 0.000 1.230 41 Y HN 0.290 nan 8.280 nan 0.000 0.455 42 F N 5.030 124.327 119.950 -1.089 0.000 2.619 42 F HA 0.541 5.068 4.527 -0.000 0.000 0.308 42 F C -2.085 173.253 175.800 -0.769 0.000 1.097 42 F CA -0.499 57.018 58.000 -0.804 0.000 0.953 42 F CB 1.567 40.220 39.000 -0.579 0.000 1.287 42 F HN 0.735 nan 8.300 nan 0.000 0.446 43 H N 2.478 120.707 119.070 -1.402 0.000 3.083 43 H HA 0.588 5.144 4.556 -0.000 0.000 0.339 43 H C -1.675 173.074 175.328 -0.963 0.000 1.020 43 H CA -0.240 55.280 56.048 -0.881 0.000 1.360 43 H CB 1.594 31.090 29.762 -0.443 0.000 1.811 43 H HN 0.685 nan 8.280 nan 0.000 0.493 44 S N 3.359 118.412 115.700 -1.079 0.000 2.607 44 S HA 0.634 5.104 4.470 -0.000 0.000 0.303 44 S C -0.636 173.613 174.600 -0.585 0.000 1.086 44 S CA -0.964 56.844 58.200 -0.654 0.000 0.995 44 S CB 2.482 65.537 63.200 -0.242 0.000 1.084 44 S HN 0.656 nan 8.310 nan 0.000 0.507 45 E N 0.934 120.942 120.200 -0.320 0.000 2.361 45 E HA 0.460 4.810 4.350 -0.000 0.000 0.270 45 E C -2.021 174.507 176.600 -0.119 0.000 0.911 45 E CA -0.530 55.755 56.400 -0.192 0.000 0.818 45 E CB 1.034 30.675 29.700 -0.098 0.000 1.332 45 E HN 0.651 nan 8.360 nan 0.000 0.402 46 L N 3.934 125.089 121.223 -0.114 0.000 2.262 46 L HA 0.781 5.120 4.340 -0.000 0.000 0.288 46 L C -0.321 176.507 176.870 -0.071 0.000 1.035 46 L CA -0.334 54.446 54.840 -0.100 0.000 0.820 46 L CB 1.086 43.062 42.059 -0.137 0.000 1.204 46 L HN 0.674 nan 8.230 nan 0.000 0.424 47 A N 4.293 127.081 122.820 -0.053 0.000 2.526 47 A HA 0.441 4.761 4.320 -0.000 0.000 0.267 47 A C 1.546 179.108 177.584 -0.037 0.000 1.095 47 A CA 0.626 52.642 52.037 -0.036 0.000 0.775 47 A CB -0.945 18.038 19.000 -0.029 0.000 1.036 47 A HN 1.756 nan 8.150 nan 0.000 0.510 48 G N 2.536 111.319 108.800 -0.028 0.000 2.623 48 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.241 48 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.241 48 G C 0.724 175.608 174.900 -0.027 0.000 1.114 48 G CA 1.530 46.616 45.100 -0.022 0.000 0.682 48 G HN 2.148 nan 8.290 nan 0.000 0.524 49 T N -1.397 113.129 114.554 -0.046 0.000 2.853 49 T HA 0.686 5.036 4.350 -0.000 0.000 0.317 49 T C -0.414 174.253 174.700 -0.054 0.000 1.059 49 T CA 0.359 62.431 62.100 -0.047 0.000 0.954 49 T CB 1.835 70.672 68.868 -0.051 0.000 0.994 49 T HN 0.458 nan 8.240 nan 0.000 0.479 50 S N 2.311 118.007 115.700 -0.007 0.000 2.449 50 S HA 0.859 5.329 4.470 -0.000 0.000 0.310 50 S C -0.049 174.577 174.600 0.042 0.000 1.096 50 S CA -0.034 58.189 58.200 0.039 0.000 1.095 50 S CB 0.446 63.711 63.200 0.108 0.000 1.007 50 S HN 1.294 nan 8.310 nan 0.000 0.474 51 S N 0.000 115.729 115.700 0.048 0.000 2.498 51 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 51 S CA 0.000 58.223 58.200 0.039 0.000 1.107 51 S CB 0.000 nan 63.200 nan 0.000 0.593 51 S HN 0.000 nan 8.310 nan 0.000 0.517