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 1iju_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG KAKccK 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 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.038 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.848 40.800 0.080 0.000 0.688 2 H N -0.458 118.592 119.070 -0.033 0.000 2.352 2 H HA -0.204 4.350 4.556 -0.003 0.000 0.299 2 H C 1.192 176.538 175.328 0.030 0.000 1.097 2 H CA 2.022 58.043 56.048 -0.044 0.000 1.311 2 H CB 0.015 29.820 29.762 0.071 0.000 1.377 2 H HN 0.497 nan 8.280 nan 0.000 0.504 3 Y N 1.829 122.084 120.300 -0.074 0.000 2.097 3 Y HA -0.243 4.310 4.550 0.004 0.000 0.282 3 Y C 2.369 178.188 175.900 -0.134 0.000 1.152 3 Y CA 2.129 60.154 58.100 -0.125 0.000 1.136 3 Y CB -0.363 38.092 38.460 -0.009 0.000 0.975 3 Y HN 0.214 nan 8.280 nan 0.000 0.498 4 N N -0.483 118.273 118.700 0.093 0.000 2.244 4 N HA -0.206 4.533 4.740 -0.002 0.000 0.183 4 N C 2.073 177.520 175.510 -0.105 0.000 1.016 4 N CA 1.256 54.311 53.050 0.008 0.000 0.866 4 N CB -1.072 37.453 38.487 0.063 0.000 0.980 4 N HN 0.499 nan 8.380 nan 0.000 0.430 5 c N 0.230 118.756 118.600 -0.124 0.000 2.413 5 c HA -0.039 4.530 4.570 -0.002 0.000 0.278 5 c C 2.630 176.614 174.090 -0.177 0.000 1.224 5 c CA 0.718 56.964 56.329 -0.138 0.000 1.732 5 c CB -0.909 41.514 42.510 -0.144 0.000 2.050 5 c HN 0.226 nan 8.230 nan 0.000 0.463 6 V N 0.849 120.597 119.914 -0.277 0.000 2.427 6 V HA -0.124 3.995 4.120 -0.002 0.000 0.248 6 V C 2.611 178.550 176.094 -0.258 0.000 1.051 6 V CA 2.266 64.404 62.300 -0.270 0.000 1.048 6 V CB -0.839 30.767 31.823 -0.363 0.000 0.666 6 V HN 0.622 nan 8.190 nan 0.000 0.456 7 S N 0.920 116.418 115.700 -0.336 0.000 2.419 7 S HA -0.168 4.301 4.470 -0.002 0.000 0.235 7 S C 2.012 176.516 174.600 -0.159 0.000 1.019 7 S CA 1.663 59.690 58.200 -0.288 0.000 0.982 7 S CB -0.296 62.701 63.200 -0.338 0.000 0.789 7 S HN 0.815 nan 8.310 nan 0.000 0.490 8 S N -0.057 115.566 115.700 -0.129 0.000 2.575 8 S HA 0.408 4.877 4.470 -0.002 0.000 0.215 8 S C 1.326 175.883 174.600 -0.071 0.000 0.966 8 S CA 0.569 58.720 58.200 -0.081 0.000 0.911 8 S CB 0.170 63.331 63.200 -0.066 0.000 0.780 8 S HN 0.717 nan 8.310 nan 0.000 0.514 9 G N 0.069 108.818 108.800 -0.085 0.000 2.143 9 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.249 9 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.249 9 G C 0.417 175.286 174.900 -0.052 0.000 0.981 9 G CA -0.139 44.923 45.100 -0.063 0.000 0.665 9 G HN 1.076 nan 8.290 nan 0.000 0.528 10 G N -1.174 107.587 108.800 -0.066 0.000 2.535 10 G HA2 0.635 4.594 3.960 -0.002 0.000 0.303 10 G HA3 0.635 4.594 3.960 -0.002 0.000 0.303 10 G C -0.236 174.632 174.900 -0.052 0.000 1.237 10 G CA -0.426 44.643 45.100 -0.052 0.000 0.986 10 G HN 0.456 nan 8.290 nan 0.000 0.494 11 Q N -1.476 118.304 119.800 -0.035 0.000 2.365 11 Q HA 0.386 4.725 4.340 -0.002 0.000 0.269 11 Q C -1.253 174.722 176.000 -0.041 0.000 1.061 11 Q CA -0.666 55.128 55.803 -0.015 0.000 0.816 11 Q CB 2.594 31.341 28.738 0.016 0.000 1.325 11 Q HN 0.460 nan 8.270 nan 0.000 0.446 12 c N 3.333 121.910 118.600 -0.038 0.000 2.303 12 c HA 0.545 5.114 4.570 -0.002 0.000 0.341 12 c C -0.243 173.816 174.090 -0.051 0.000 1.244 12 c CA -0.494 55.738 56.329 -0.161 0.000 1.765 12 c CB -1.231 41.028 42.510 -0.419 0.000 2.379 12 c HN 0.551 nan 8.230 nan 0.000 0.530 13 L N 3.000 124.180 121.223 -0.072 0.000 2.408 13 L HA 0.351 4.690 4.340 -0.002 0.000 0.268 13 L C -0.178 176.709 176.870 0.028 0.000 0.986 13 L CA -0.577 54.291 54.840 0.048 0.000 0.820 13 L CB 1.525 43.615 42.059 0.051 0.000 1.303 13 L HN 0.582 nan 8.230 nan 0.000 0.411 14 Y N 0.023 120.366 120.300 0.071 0.000 2.519 14 Y HA -0.076 4.473 4.550 -0.002 0.000 0.287 14 Y C 1.904 177.825 175.900 0.036 0.000 1.128 14 Y CA 0.755 58.892 58.100 0.063 0.000 1.282 14 Y CB 0.343 38.849 38.460 0.076 0.000 1.027 14 Y HN 0.752 nan 8.280 nan 0.000 0.551 15 S N -0.351 115.449 115.700 0.168 0.000 4.355 15 S HA 0.665 5.134 4.470 -0.002 0.000 0.201 15 S C 0.546 175.179 174.600 0.055 0.000 1.044 15 S CA -0.314 57.944 58.200 0.097 0.000 1.777 15 S CB -0.418 62.830 63.200 0.080 0.000 0.797 15 S HN 0.023 nan 8.310 nan 0.000 0.774 16 A N 0.371 123.214 122.820 0.038 0.000 2.401 16 A HA 0.507 4.826 4.320 -0.002 0.000 0.259 16 A C 0.242 177.833 177.584 0.012 0.000 1.103 16 A CA -0.491 51.556 52.037 0.017 0.000 0.789 16 A CB -0.647 18.357 19.000 0.007 0.000 1.035 16 A HN 0.766 nan 8.150 nan 0.000 0.491 17 c N 5.120 123.721 118.600 0.001 0.000 2.648 17 c HA 0.335 4.904 4.570 -0.002 0.000 0.415 17 c C -1.238 172.845 174.090 -0.011 0.000 1.366 17 c CA -0.587 55.740 56.329 -0.003 0.000 1.756 17 c CB -0.658 41.847 42.510 -0.008 0.000 2.549 17 c HN 0.733 nan 8.230 nan 0.000 0.597 18 P HA 0.118 nan 4.420 nan 0.000 0.273 18 P C 0.125 177.388 177.300 -0.063 0.000 1.250 18 P CA -0.369 62.718 63.100 -0.021 0.000 0.793 18 P CB 0.497 32.204 31.700 0.012 0.000 1.011 19 I N 1.113 121.590 120.570 -0.156 0.000 2.989 19 I HA -0.222 3.947 4.170 -0.002 0.000 0.311 19 I C 0.398 176.323 176.117 -0.319 0.000 1.221 19 I CA 0.715 61.775 61.300 -0.399 0.000 1.449 19 I CB -0.677 36.917 38.000 -0.676 0.000 1.325 19 I HN 0.492 nan 8.210 nan 0.000 0.557 20 F N 1.815 121.763 119.950 -0.002 0.000 2.544 20 F HA -0.273 4.253 4.527 -0.002 0.000 0.389 20 F C 0.787 176.583 175.800 -0.007 0.000 0.588 20 F CA 0.700 58.697 58.000 -0.004 0.000 1.461 20 F CB -1.930 37.067 39.000 -0.004 0.000 1.995 20 F HN 0.665 nan 8.300 nan 0.000 0.282 21 T N -0.698 113.920 114.554 0.105 0.000 2.940 21 T HA 0.804 5.152 4.350 -0.002 0.000 0.288 21 T C -0.564 174.153 174.700 0.027 0.000 1.045 21 T CA -0.428 61.711 62.100 0.065 0.000 1.018 21 T CB 3.078 71.975 68.868 0.048 0.000 1.151 21 T HN 0.363 nan 8.240 nan 0.000 0.529 22 K N 0.494 120.905 120.400 0.018 0.000 2.532 22 K HA 0.639 4.958 4.320 -0.002 0.000 0.265 22 K C -0.719 175.878 176.600 -0.005 0.000 0.948 22 K CA -1.168 55.122 56.287 0.004 0.000 0.842 22 K CB 1.455 33.960 32.500 0.008 0.000 1.392 22 K HN 0.600 nan 8.250 nan 0.000 0.436 23 I N 1.355 121.919 120.570 -0.011 0.000 2.618 23 I HA -0.001 4.168 4.170 -0.002 0.000 0.284 23 I C -0.127 175.978 176.117 -0.020 0.000 1.146 23 I CA 0.172 61.460 61.300 -0.020 0.000 1.425 23 I CB 0.549 38.537 38.000 -0.021 0.000 1.383 23 I HN 0.756 nan 8.210 nan 0.000 0.562 24 Q N 4.252 124.035 119.800 -0.027 0.000 2.632 24 Q HA 0.417 4.755 4.340 -0.002 0.000 0.352 24 Q C -0.210 175.768 176.000 -0.037 0.000 0.821 24 Q CA 0.186 55.972 55.803 -0.028 0.000 1.060 24 Q CB 0.908 29.629 28.738 -0.028 0.000 1.429 24 Q HN 1.029 nan 8.270 nan 0.000 0.391 25 G N -0.331 108.447 108.800 -0.037 0.000 2.428 25 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.202 25 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.202 25 G C -0.469 174.394 174.900 -0.061 0.000 1.247 25 G CA -0.397 44.678 45.100 -0.042 0.000 1.020 25 G HN 0.651 nan 8.290 nan 0.000 0.529 26 T N -3.007 111.504 114.554 -0.071 0.000 2.887 26 T HA 0.785 5.134 4.350 -0.002 0.000 0.292 26 T C -0.212 174.400 174.700 -0.148 0.000 1.087 26 T CA 0.061 62.099 62.100 -0.104 0.000 1.009 26 T CB 1.850 70.673 68.868 -0.076 0.000 1.203 26 T HN 1.776 nan 8.240 nan 0.000 0.518 27 c N -0.160 118.292 118.600 -0.247 0.000 3.171 27 c HA 0.694 5.263 4.570 -0.002 0.000 0.308 27 c C -1.000 172.925 174.090 -0.274 0.000 1.334 27 c CA -0.902 55.208 56.329 -0.365 0.000 1.473 27 c CB -0.166 41.861 42.510 -0.805 0.000 1.866 27 c HN 1.120 nan 8.230 nan 0.000 0.465 28 Y N 0.652 120.923 120.300 -0.047 0.000 3.091 28 Y HA -0.209 4.339 4.550 -0.004 0.000 0.189 28 Y C 0.912 176.790 175.900 -0.036 0.000 1.520 28 Y CA -0.005 58.058 58.100 -0.060 0.000 1.121 28 Y CB -1.083 37.300 38.460 -0.129 0.000 1.411 28 Y HN 0.877 nan 8.280 nan 0.000 0.459 29 R N -1.200 119.369 120.500 0.115 0.000 3.333 29 R HA -0.240 4.099 4.340 -0.002 0.000 0.256 29 R C 1.123 177.450 176.300 0.045 0.000 1.010 29 R CA 1.498 57.638 56.100 0.068 0.000 0.680 29 R CB -2.084 28.257 30.300 0.069 0.000 1.102 29 R HN 1.611 nan 8.270 nan 0.000 0.440 30 G N -0.870 107.939 108.800 0.015 0.000 2.184 30 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.264 30 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.264 30 G C 0.930 175.822 174.900 -0.013 0.000 0.975 30 G CA 0.818 45.913 45.100 -0.008 0.000 0.642 30 G HN 0.476 nan 8.290 nan 0.000 0.536 31 K N 0.023 120.422 120.400 -0.003 0.000 2.365 31 K HA 0.492 4.811 4.320 -0.002 0.000 0.197 31 K C 1.262 177.770 176.600 -0.153 0.000 1.042 31 K CA 0.890 57.184 56.287 0.012 0.000 0.987 31 K CB 0.272 32.859 32.500 0.144 0.000 0.779 31 K HN 0.644 nan 8.250 nan 0.000 0.484 32 A N 1.106 123.752 122.820 -0.289 0.000 2.423 32 A HA 0.499 4.818 4.320 -0.002 0.000 0.304 32 A C -1.115 176.319 177.584 -0.250 0.000 1.104 32 A CA -0.780 51.005 52.037 -0.421 0.000 0.757 32 A CB 1.119 19.681 19.000 -0.729 0.000 1.313 32 A HN -0.014 nan 8.150 nan 0.000 0.423 33 K N -0.125 120.166 120.400 -0.181 0.000 2.118 33 K HA 0.431 4.750 4.320 -0.002 0.000 0.267 33 K C -0.619 175.893 176.600 -0.146 0.000 0.991 33 K CA -0.287 55.926 56.287 -0.124 0.000 0.916 33 K CB 1.517 33.978 32.500 -0.065 0.000 1.041 33 K HN 0.607 nan 8.250 nan 0.000 0.455 34 c N 3.523 122.051 118.600 -0.119 0.000 2.303 34 c HA 0.399 4.968 4.570 -0.002 0.000 0.341 34 c C -0.236 173.816 174.090 -0.063 0.000 1.244 34 c CA -0.570 55.697 56.329 -0.104 0.000 1.765 34 c CB -1.198 41.253 42.510 -0.098 0.000 2.379 34 c HN 0.767 nan 8.230 nan 0.000 0.530 35 c N 8.000 126.571 118.600 -0.049 0.000 2.281 35 c HA 0.704 5.273 4.570 -0.002 0.000 0.323 35 c C 0.210 174.290 174.090 -0.016 0.000 1.270 35 c CA -0.472 55.843 56.329 -0.024 0.000 1.559 35 c CB -0.597 41.906 42.510 -0.011 0.000 2.239 35 c HN 1.086 nan 8.230 nan 0.000 0.488 36 K N 0.000 120.394 120.400 -0.010 0.000 2.780 36 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 36 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 36 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543