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 1huc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGSCGSCW AFGAVEAISD RIcIHTN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.848 176.870 -0.037 0.000 1.165 1 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 1 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 2 P HA 0.364 nan 4.420 nan 0.000 0.273 2 P C -0.018 177.300 177.300 0.029 0.000 1.250 2 P CA -0.426 62.682 63.100 0.014 0.000 0.793 2 P CB 0.791 32.523 31.700 0.053 0.000 1.011 3 A N -0.014 122.827 122.820 0.036 0.000 2.147 3 A HA 0.228 4.549 4.320 0.002 0.000 0.211 3 A C 0.988 178.603 177.584 0.051 0.000 1.160 3 A CA 0.909 52.966 52.037 0.033 0.000 0.781 3 A CB -0.434 18.580 19.000 0.023 0.000 0.842 3 A HN 0.717 nan 8.150 nan 0.000 0.475 4 S N -1.826 113.917 115.700 0.071 0.000 2.570 4 S HA 0.778 5.250 4.470 0.002 0.000 0.286 4 S C -1.129 173.580 174.600 0.181 0.000 1.099 4 S CA -0.662 57.594 58.200 0.094 0.000 0.913 4 S CB 1.720 64.952 63.200 0.054 0.000 1.085 4 S HN 0.557 nan 8.310 nan 0.000 0.480 5 F N 1.282 121.229 119.950 -0.004 0.000 2.608 5 F HA 0.657 5.184 4.527 0.002 0.000 0.309 5 F C -1.863 173.942 175.800 0.008 0.000 1.103 5 F CA -0.527 57.467 58.000 -0.011 0.000 0.954 5 F CB 2.144 41.143 39.000 -0.002 0.000 1.267 5 F HN 0.790 nan 8.300 nan 0.000 0.444 6 D N 3.456 123.475 120.400 -0.635 0.000 2.736 6 D HA 0.426 5.067 4.640 0.002 0.000 0.243 6 D C 0.144 176.054 176.300 -0.650 0.000 1.304 6 D CA -0.008 53.745 54.000 -0.413 0.000 0.934 6 D CB 2.178 42.834 40.800 -0.240 0.000 1.382 6 D HN 0.716 nan 8.370 nan 0.000 0.571 7 A N 4.058 126.674 122.820 -0.339 0.000 2.125 7 A HA -0.125 4.196 4.320 0.002 0.000 0.219 7 A C 1.828 179.454 177.584 0.070 0.000 1.156 7 A CA 0.985 53.011 52.037 -0.018 0.000 0.671 7 A CB -0.116 19.117 19.000 0.389 0.000 0.794 7 A HN 0.600 nan 8.150 nan 0.000 0.459 8 R N -1.121 119.353 120.500 -0.042 0.000 2.236 8 R HA -0.007 4.335 4.340 0.002 0.000 0.208 8 R C 1.708 177.983 176.300 -0.042 0.000 1.036 8 R CA 1.106 57.209 56.100 0.006 0.000 1.001 8 R CB -0.001 30.292 30.300 -0.012 0.000 0.896 8 R HN 0.487 nan 8.270 nan 0.000 0.464 9 E N 0.349 120.455 120.200 -0.157 0.000 2.057 9 E HA -0.115 4.236 4.350 0.002 0.000 0.190 9 E C 1.798 178.256 176.600 -0.236 0.000 0.969 9 E CA 0.715 57.004 56.400 -0.185 0.000 0.812 9 E CB 0.114 29.667 29.700 -0.244 0.000 0.777 9 E HN 0.006 nan 8.360 nan 0.000 0.455 10 Q N -0.608 118.931 119.800 -0.435 0.000 2.124 10 Q HA -0.106 4.236 4.340 0.002 0.000 0.202 10 Q C -0.205 175.449 176.000 -0.577 0.000 0.977 10 Q CA 1.165 56.576 55.803 -0.653 0.000 0.850 10 Q CB 0.092 28.119 28.738 -1.184 0.000 0.901 10 Q HN 0.262 nan 8.270 nan 0.000 0.429 11 W N 0.707 121.973 121.300 -0.055 0.000 1.950 11 W HA 0.331 4.992 4.660 0.001 0.000 0.289 11 W C -2.106 174.397 176.519 -0.026 0.000 0.883 11 W CA -1.546 55.786 57.345 -0.021 0.000 2.031 11 W CB 1.155 30.615 29.460 0.000 0.000 2.266 11 W HN 0.181 nan 8.180 nan 0.000 0.400 12 P HA -0.101 nan 4.420 nan 0.000 0.257 12 P C 1.341 178.686 177.300 0.075 0.000 1.281 12 P CA 0.859 64.001 63.100 0.071 0.000 0.826 12 P CB 0.231 31.940 31.700 0.016 0.000 1.237 13 Q N -0.740 119.123 119.800 0.105 0.000 2.451 13 Q HA 0.010 4.352 4.340 0.002 0.000 0.206 13 Q C -0.098 175.949 176.000 0.078 0.000 0.947 13 Q CA 0.523 56.377 55.803 0.085 0.000 0.937 13 Q CB -0.773 28.020 28.738 0.091 0.000 1.025 13 Q HN 0.132 nan 8.270 nan 0.000 0.511 14 c N 3.578 122.235 118.600 0.095 0.000 2.248 14 c HA 0.370 4.942 4.570 0.002 0.000 0.320 14 c C -1.571 172.549 174.090 0.049 0.000 1.065 14 c CA -1.222 55.142 56.329 0.058 0.000 1.558 14 c CB 0.712 43.249 42.510 0.046 0.000 1.787 14 c HN 0.272 nan 8.230 nan 0.000 0.426 15 P HA -0.135 nan 4.420 nan 0.000 0.221 15 P C 1.668 178.980 177.300 0.021 0.000 1.145 15 P CA 1.623 64.738 63.100 0.026 0.000 0.795 15 P CB -0.070 31.641 31.700 0.018 0.000 0.775 16 T N -3.448 111.114 114.554 0.014 0.000 2.995 16 T HA -0.020 4.332 4.350 0.002 0.000 0.269 16 T C 1.758 176.468 174.700 0.015 0.000 1.091 16 T CA 0.597 62.702 62.100 0.008 0.000 1.128 16 T CB -1.182 67.682 68.868 -0.007 0.000 0.891 16 T HN 0.065 nan 8.240 nan 0.000 0.492 17 I N 1.534 122.119 120.570 0.025 0.000 2.493 17 I HA -0.096 4.076 4.170 0.002 0.000 0.254 17 I C 2.165 178.305 176.117 0.038 0.000 1.160 17 I CA 1.206 62.529 61.300 0.039 0.000 1.445 17 I CB -0.309 37.736 38.000 0.076 0.000 1.086 17 I HN 0.351 nan 8.210 nan 0.000 0.433 18 K N 0.927 121.347 120.400 0.032 0.000 2.417 18 K HA 0.135 4.456 4.320 0.002 0.000 0.196 18 K C 0.500 177.112 176.600 0.021 0.000 1.023 18 K CA 0.109 56.410 56.287 0.024 0.000 1.122 18 K CB -0.089 32.422 32.500 0.019 0.000 0.850 18 K HN 0.182 nan 8.250 nan 0.000 0.521 19 E N 1.464 121.677 120.200 0.022 0.000 2.227 19 E HA 0.149 4.500 4.350 0.002 0.000 0.282 19 E C -0.744 175.873 176.600 0.028 0.000 1.015 19 E CA -0.687 55.727 56.400 0.022 0.000 0.823 19 E CB 0.670 30.383 29.700 0.022 0.000 1.081 19 E HN 0.094 nan 8.360 nan 0.000 0.396 20 I N 5.183 125.767 120.570 0.023 0.000 2.315 20 I HA 0.257 4.429 4.170 0.002 0.000 0.291 20 I C 0.744 176.875 176.117 0.024 0.000 1.006 20 I CA -0.211 61.102 61.300 0.021 0.000 1.265 20 I CB 0.914 38.917 38.000 0.006 0.000 1.387 20 I HN 0.537 nan 8.210 nan 0.000 0.475 21 R N 3.400 123.926 120.500 0.045 0.000 2.541 21 R HA 0.405 4.746 4.340 0.002 0.000 0.254 21 R C -0.578 175.676 176.300 -0.077 0.000 1.130 21 R CA -0.808 55.327 56.100 0.059 0.000 1.152 21 R CB 0.928 31.383 30.300 0.258 0.000 1.222 21 R HN 0.416 nan 8.270 nan 0.000 0.579 22 D N 0.684 121.002 120.400 -0.138 0.000 2.481 22 D HA 0.041 4.682 4.640 0.002 0.000 0.246 22 D C 0.183 176.194 176.300 -0.483 0.000 1.109 22 D CA -0.280 53.571 54.000 -0.247 0.000 0.845 22 D CB 1.596 42.326 40.800 -0.116 0.000 1.160 22 D HN 0.533 nan 8.370 nan 0.000 0.534 23 Q N 2.713 122.131 119.800 -0.637 0.000 2.451 23 Q HA 0.205 4.547 4.340 0.002 0.000 0.206 23 Q C 1.121 176.953 176.000 -0.281 0.000 0.947 23 Q CA 0.229 55.567 55.803 -0.776 0.000 0.937 23 Q CB 0.132 28.445 28.738 -0.708 0.000 1.025 23 Q HN 0.528 nan 8.270 nan 0.000 0.511 24 G N 1.750 110.436 108.800 -0.190 0.000 2.574 24 G HA2 -0.328 3.634 3.960 0.002 0.000 0.295 24 G HA3 -0.328 3.634 3.960 0.002 0.000 0.295 24 G C -0.264 174.593 174.900 -0.071 0.000 1.300 24 G CA 0.126 45.170 45.100 -0.093 0.000 0.944 24 G HN 0.401 nan 8.290 nan 0.000 0.551 25 S N -0.061 115.618 115.700 -0.035 0.000 4.183 25 S HA 0.441 4.912 4.470 0.002 0.000 0.195 25 S C -0.028 174.573 174.600 0.000 0.000 1.421 25 S CA 0.490 58.680 58.200 -0.017 0.000 0.920 25 S CB -0.460 62.735 63.200 -0.008 0.000 1.525 25 S HN 1.396 nan 8.310 nan 0.000 0.447 26 C N 0.923 120.223 119.300 0.001 0.000 3.046 26 C HA 0.620 5.081 4.460 0.002 0.000 0.388 26 C C 0.773 175.787 174.990 0.040 0.000 1.041 26 C CA -0.708 58.329 59.018 0.032 0.000 1.241 26 C CB 0.448 28.212 27.740 0.041 0.000 1.638 26 C HN 0.651 nan 8.230 nan 0.000 0.539 27 G N 3.858 112.709 108.800 0.084 0.000 3.401 27 G HA2 0.286 4.247 3.960 0.002 0.000 0.251 27 G HA3 0.286 4.247 3.960 0.002 0.000 0.251 27 G C 0.905 175.934 174.900 0.215 0.000 0.960 27 G CA 0.499 45.673 45.100 0.124 0.000 1.900 27 G HN 1.312 nan 8.290 nan 0.000 0.645 28 S N -0.854 114.916 115.700 0.118 0.000 2.593 28 S HA -0.135 4.336 4.470 0.002 0.000 0.217 28 S C 2.440 177.013 174.600 -0.045 0.000 0.966 28 S CA 0.469 58.678 58.200 0.015 0.000 0.914 28 S CB -0.786 62.488 63.200 0.124 0.000 0.776 28 S HN 0.844 nan 8.310 nan 0.000 0.523 29 C N 1.996 121.339 119.300 0.073 0.000 2.396 29 C HA -0.148 4.313 4.460 0.002 0.000 0.279 29 C C 2.685 177.738 174.990 0.105 0.000 1.229 29 C CA 0.575 59.653 59.018 0.101 0.000 1.801 29 C CB -2.238 25.548 27.740 0.078 0.000 2.050 29 C HN 0.879 nan 8.230 nan 0.000 0.491 30 W N 2.508 123.875 121.300 0.111 0.000 2.350 30 W HA -0.006 4.656 4.660 0.003 0.000 0.289 30 W C 2.110 178.663 176.519 0.056 0.000 1.215 30 W CA 1.592 58.979 57.345 0.070 0.000 1.236 30 W CB -1.458 28.028 29.460 0.043 0.000 1.130 30 W HN 0.508 nan 8.180 nan 0.000 0.541 31 A N 0.140 122.473 122.820 -0.813 0.000 1.935 31 A HA 0.064 4.385 4.320 0.002 0.000 0.214 31 A C 1.863 179.152 177.584 -0.492 0.000 1.178 31 A CA 0.750 52.285 52.037 -0.836 0.000 0.640 31 A CB -1.197 17.135 19.000 -1.112 0.000 0.825 31 A HN 0.149 nan 8.150 nan 0.000 0.447 32 F N 0.662 120.429 119.950 -0.304 0.000 2.075 32 F HA -0.019 4.509 4.527 0.003 0.000 0.297 32 F C 2.698 178.439 175.800 -0.100 0.000 1.113 32 F CA 1.465 59.364 58.000 -0.168 0.000 1.218 32 F CB -0.880 38.038 39.000 -0.137 0.000 0.984 32 F HN 0.280 nan 8.300 nan 0.000 0.472 33 G N -0.273 108.578 108.800 0.086 0.000 2.553 33 G HA2 -0.331 3.630 3.960 0.002 0.000 0.218 33 G HA3 -0.331 3.630 3.960 0.002 0.000 0.218 33 G C 1.888 176.795 174.900 0.011 0.000 1.195 33 G CA 1.367 46.502 45.100 0.057 0.000 0.779 33 G HN 0.508 nan 8.290 nan 0.000 0.577 34 A N 0.292 123.105 122.820 -0.012 0.000 1.859 34 A HA -0.097 4.225 4.320 0.002 0.000 0.218 34 A C 2.774 180.305 177.584 -0.087 0.000 1.209 34 A CA 3.643 55.657 52.037 -0.039 0.000 0.639 34 A CB -1.160 17.822 19.000 -0.030 0.000 0.835 34 A HN 1.108 nan 8.150 nan 0.000 0.450 35 V N -2.522 117.296 119.914 -0.160 0.000 2.667 35 V HA -0.133 3.988 4.120 0.002 0.000 0.252 35 V C 1.874 177.898 176.094 -0.117 0.000 1.065 35 V CA 2.259 64.458 62.300 -0.169 0.000 1.083 35 V CB -0.898 30.761 31.823 -0.272 0.000 0.692 35 V HN 0.594 nan 8.190 nan 0.000 0.468 36 E N 1.314 121.463 120.200 -0.084 0.000 2.072 36 E HA 0.034 4.385 4.350 0.002 0.000 0.190 36 E C 2.402 178.984 176.600 -0.030 0.000 0.982 36 E CA 1.273 57.653 56.400 -0.034 0.000 0.803 36 E CB -0.391 29.321 29.700 0.019 0.000 0.755 36 E HN 0.685 nan 8.360 nan 0.000 0.453 37 A N 0.931 123.736 122.820 -0.026 0.000 1.930 37 A HA -0.146 4.176 4.320 0.002 0.000 0.217 37 A C 2.128 179.678 177.584 -0.057 0.000 1.175 37 A CA 0.969 52.989 52.037 -0.028 0.000 0.627 37 A CB -0.497 18.496 19.000 -0.011 0.000 0.815 37 A HN 0.148 nan 8.150 nan 0.000 0.443 38 I N -0.321 120.210 120.570 -0.066 0.000 2.315 38 I HA -0.186 3.986 4.170 0.002 0.000 0.248 38 I C 2.544 178.613 176.117 -0.080 0.000 1.117 38 I CA 1.212 62.463 61.300 -0.081 0.000 1.404 38 I CB -0.147 37.804 38.000 -0.081 0.000 1.071 38 I HN 0.218 nan 8.210 nan 0.000 0.419 39 S N 0.466 116.123 115.700 -0.071 0.000 2.368 39 S HA -0.174 4.297 4.470 0.002 0.000 0.224 39 S C 1.542 176.103 174.600 -0.064 0.000 1.029 39 S CA 1.271 59.434 58.200 -0.063 0.000 0.988 39 S CB -0.316 62.853 63.200 -0.052 0.000 0.838 39 S HN 0.424 nan 8.310 nan 0.000 0.462 40 D N 1.516 121.875 120.400 -0.069 0.000 2.103 40 D HA -0.112 4.530 4.640 0.002 0.000 0.190 40 D C 2.068 178.288 176.300 -0.134 0.000 0.997 40 D CA 1.178 55.120 54.000 -0.098 0.000 0.833 40 D CB -0.316 40.426 40.800 -0.097 0.000 0.961 40 D HN 0.316 nan 8.370 nan 0.000 0.447 41 R N 0.034 120.464 120.500 -0.116 0.000 2.189 41 R HA 0.026 4.368 4.340 0.002 0.000 0.223 41 R C 2.497 178.772 176.300 -0.043 0.000 1.092 41 R CA 0.291 56.339 56.100 -0.087 0.000 0.989 41 R CB -0.183 30.008 30.300 -0.182 0.000 0.876 41 R HN 0.284 nan 8.270 nan 0.000 0.457 42 I N -0.270 120.258 120.570 -0.070 0.000 2.315 42 I HA -0.326 3.845 4.170 0.002 0.000 0.248 42 I C 2.663 178.770 176.117 -0.017 0.000 1.117 42 I CA 0.929 62.202 61.300 -0.045 0.000 1.404 42 I CB -0.201 37.769 38.000 -0.050 0.000 1.071 42 I HN 0.279 nan 8.210 nan 0.000 0.419 43 c N 0.801 119.377 118.600 -0.040 0.000 2.492 43 c HA 0.049 4.620 4.570 0.002 0.000 0.279 43 c C 2.668 176.714 174.090 -0.072 0.000 1.335 43 c CA 0.095 56.400 56.329 -0.040 0.000 1.734 43 c CB -0.733 41.752 42.510 -0.043 0.000 2.027 43 c HN 0.395 nan 8.230 nan 0.000 0.496 44 I N 0.321 120.790 120.570 -0.168 0.000 2.286 44 I HA -0.155 4.016 4.170 0.002 0.000 0.248 44 I C 1.642 177.648 176.117 -0.185 0.000 1.115 44 I CA 1.557 62.649 61.300 -0.347 0.000 1.392 44 I CB -0.471 37.102 38.000 -0.710 0.000 1.065 44 I HN 0.429 nan 8.210 nan 0.000 0.418 45 H N -0.999 117.989 119.070 -0.136 0.000 2.526 45 H HA 0.109 4.666 4.556 0.001 0.000 0.274 45 H C 0.541 175.849 175.328 -0.033 0.000 0.999 45 H CA 0.002 56.012 56.048 -0.064 0.000 1.157 45 H CB -0.075 29.650 29.762 -0.061 0.000 1.407 45 H HN -0.039 nan 8.280 nan 0.000 0.568 46 T N 2.112 116.700 114.554 0.056 0.000 2.738 46 T HA 0.044 4.395 4.350 0.002 0.000 0.294 46 T C 0.555 175.274 174.700 0.032 0.000 0.914 46 T CA -0.743 61.380 62.100 0.038 0.000 1.052 46 T CB -0.412 68.468 68.868 0.021 0.000 0.897 46 T HN 0.622 nan 8.240 nan 0.000 0.522 47 N N 0.000 118.719 118.700 0.032 0.000 0.000 47 N HA 0.000 4.741 4.740 0.002 0.000 0.000 47 N CA 0.000 53.066 53.050 0.026 0.000 0.000 47 N CB 0.000 38.502 38.487 0.025 0.000 0.000 47 N HN 0.000 nan 8.380 nan 0.000 0.000