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 1n4n_19_A DATA FIRST_RESID 1 DATA SEQUENCE ATcKAEcPTW DSVcINKKPc VAccKKAKFS DGHcSKILRR cLcTKEc 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 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N 2.437 116.997 114.554 0.010 0.000 2.738 2 T HA 0.356 4.866 4.350 0.017 -0.150 0.298 2 T C -0.758 173.968 174.700 0.043 0.000 0.962 2 T CA 0.541 62.654 62.100 0.023 0.000 0.972 2 T CB 0.101 68.982 68.868 0.023 0.000 0.928 2 T HN -0.128 8.118 8.240 0.010 0.000 0.474 3 c N 8.525 127.156 118.600 0.052 0.000 2.435 3 c HA 0.079 4.692 4.570 0.073 0.000 0.375 3 c C -1.263 172.934 174.090 0.178 0.000 1.281 3 c CA -0.389 55.992 56.329 0.087 0.000 1.963 3 c CB 1.046 43.585 42.510 0.049 0.000 2.490 3 c HN 0.794 9.042 8.230 0.030 0.000 0.557 4 K N 5.911 126.408 120.400 0.161 0.000 2.345 4 K HA 0.997 5.686 4.320 0.201 -0.249 0.255 4 K C -1.689 174.975 176.600 0.107 0.000 0.934 4 K CA -1.452 54.927 56.287 0.153 0.000 0.801 4 K CB 2.419 34.986 32.500 0.112 0.000 1.137 4 K HN 0.255 8.576 8.250 0.118 0.000 0.424 5 A N 6.136 128.967 122.820 0.018 0.000 2.532 5 A HA 0.168 4.467 4.320 -0.036 0.000 0.296 5 A C -2.011 175.406 177.584 -0.279 0.000 1.058 5 A CA -0.275 51.720 52.037 -0.070 0.000 0.729 5 A CB 2.522 21.558 19.000 0.059 0.000 1.285 5 A HN 0.797 8.815 8.150 -0.044 0.106 0.396 6 E N 3.159 123.235 120.200 -0.206 0.000 2.384 6 E HA 0.025 4.387 4.350 -0.348 -0.221 0.266 6 E C 0.236 176.679 176.600 -0.262 0.000 1.012 6 E CA -0.690 55.561 56.400 -0.249 0.000 0.901 6 E CB -0.019 29.606 29.700 -0.126 0.000 0.967 6 E HN 0.192 8.479 8.360 -0.123 0.000 0.435 7 c N 7.021 125.429 118.600 -0.320 0.000 2.517 7 c HA -0.059 4.307 4.570 -0.341 0.000 0.403 7 c C -0.114 173.962 174.090 -0.023 0.000 1.467 7 c CA -0.505 55.692 56.329 -0.220 0.000 1.542 7 c CB -0.610 41.798 42.510 -0.169 0.000 2.482 7 c HN 0.074 8.057 8.230 -0.412 0.000 0.610 8 P HA -0.172 4.263 4.420 0.026 0.000 0.216 8 P C 0.424 177.763 177.300 0.066 0.000 1.153 8 P CA 1.877 64.996 63.100 0.032 0.000 0.858 8 P CB 0.227 31.950 31.700 0.038 0.000 0.789 9 T N -3.338 111.268 114.554 0.087 0.000 3.341 9 T HA 0.033 4.416 4.350 0.056 0.000 0.234 9 T C -1.301 173.499 174.700 0.167 0.000 0.890 9 T CA -1.073 61.082 62.100 0.092 0.000 0.952 9 T CB -1.415 67.499 68.868 0.076 0.000 1.146 9 T HN -0.106 8.181 8.240 0.078 0.000 0.591 10 W N 2.533 123.802 121.300 -0.052 0.000 2.968 10 W HA 0.172 4.804 4.660 -0.046 0.000 0.337 10 W C -2.638 173.851 176.519 -0.050 0.000 1.060 10 W CA 0.193 57.504 57.345 -0.056 0.000 1.240 10 W CB 2.367 31.779 29.460 -0.079 0.000 1.370 10 W HN -0.616 7.581 8.180 0.191 0.097 0.459 11 D N 5.266 125.480 120.400 -0.310 0.000 3.220 11 D HA 0.108 4.743 4.640 -0.009 0.000 0.309 11 D C -1.908 174.211 176.300 -0.302 0.000 1.276 11 D CA 0.490 54.389 54.000 -0.170 0.000 0.736 11 D CB 0.930 41.675 40.800 -0.091 0.000 1.304 11 D HN 0.140 8.142 8.370 -0.613 0.000 0.582 12 S N -0.649 114.762 115.700 -0.482 0.000 2.688 12 S HA 0.205 4.550 4.470 -0.208 0.000 0.275 12 S C -1.563 172.997 174.600 -0.068 0.000 1.175 12 S CA -1.028 56.956 58.200 -0.360 0.000 0.818 12 S CB 2.146 64.998 63.200 -0.580 0.000 1.157 12 S HN -0.596 7.313 8.310 -0.668 0.000 0.482 13 V N 1.874 121.781 119.914 -0.011 0.000 2.439 13 V HA -0.148 4.064 4.120 0.152 0.000 0.271 13 V C -0.795 175.445 176.094 0.243 0.000 1.040 13 V CA -0.241 62.127 62.300 0.115 0.000 1.002 13 V CB -0.640 31.213 31.823 0.050 0.000 1.000 13 V HN 0.072 8.214 8.190 -0.080 0.000 0.477 14 c N 8.848 127.664 118.600 0.360 0.000 2.373 14 c HA 0.033 4.944 4.570 0.568 0.000 0.354 14 c C -1.501 172.686 174.090 0.161 0.000 1.249 14 c CA 0.620 57.169 56.329 0.367 0.000 1.784 14 c CB -2.204 40.407 42.510 0.168 0.000 2.408 14 c HN 0.395 8.698 8.230 0.312 0.114 0.542 15 I N 5.039 125.695 120.570 0.142 0.000 3.366 15 I HA -0.033 4.177 4.170 0.066 0.000 0.267 15 I C -0.499 175.654 176.117 0.061 0.000 1.149 15 I CA 0.075 61.424 61.300 0.081 0.000 1.436 15 I CB 0.845 38.886 38.000 0.068 0.000 1.379 15 I HN 0.094 8.417 8.210 0.189 0.000 0.460 16 N N 0.043 118.787 118.700 0.073 0.000 2.498 16 N HA 0.032 4.794 4.740 0.037 0.000 0.287 16 N C 0.614 176.144 175.510 0.033 0.000 1.097 16 N CA -0.531 52.550 53.050 0.051 0.000 0.973 16 N CB 1.677 40.197 38.487 0.055 0.000 1.153 16 N HN -0.552 7.890 8.380 0.102 0.000 0.472 17 K N 6.066 126.475 120.400 0.015 0.000 2.057 17 K HA -0.356 3.948 4.320 -0.025 0.000 0.207 17 K C 1.380 177.972 176.600 -0.014 0.000 1.049 17 K CA 2.904 59.187 56.287 -0.007 0.000 0.931 17 K CB 0.044 32.546 32.500 0.003 0.000 0.714 17 K HN 0.548 8.809 8.250 0.019 0.000 0.440 18 K N -1.239 119.168 120.400 0.011 0.000 2.001 18 K HA -0.330 3.996 4.320 0.010 0.000 0.214 18 K C -0.452 176.165 176.600 0.028 0.000 1.050 18 K CA 5.603 61.901 56.287 0.019 0.000 0.934 18 K CB -2.054 30.465 32.500 0.032 0.000 0.718 18 K HN -0.285 8.125 8.250 0.019 -0.149 0.443 19 P HA -0.280 4.255 4.420 0.192 0.000 0.216 19 P C 1.530 178.845 177.300 0.025 0.000 1.157 19 P CA 2.786 65.991 63.100 0.175 0.000 0.880 19 P CB -0.722 31.191 31.700 0.355 0.000 0.791 20 c N -3.186 115.274 118.600 -0.233 0.000 2.453 20 c HA -0.195 3.762 4.570 -1.020 0.000 0.277 20 c C 2.177 176.098 174.090 -0.283 0.000 1.262 20 c CA 2.565 58.567 56.329 -0.544 0.000 1.718 20 c CB -1.925 40.274 42.510 -0.518 0.000 2.031 20 c HN 0.113 8.255 8.230 -0.136 0.006 0.480 21 V N 0.927 120.759 119.914 -0.138 0.000 2.392 21 V HA -0.525 3.555 4.120 -0.067 0.000 0.249 21 V C 2.138 178.214 176.094 -0.029 0.000 1.059 21 V CA 3.911 66.173 62.300 -0.063 0.000 1.051 21 V CB -1.198 30.613 31.823 -0.020 0.000 0.658 21 V HN 0.041 8.163 8.190 -0.113 0.000 0.455 22 A N -0.124 122.692 122.820 -0.006 0.000 1.877 22 A HA -0.320 4.020 4.320 0.033 0.000 0.216 22 A C 1.916 179.523 177.584 0.040 0.000 1.186 22 A CA 3.522 55.579 52.037 0.033 0.000 0.620 22 A CB -1.129 17.910 19.000 0.065 0.000 0.822 22 A HN 0.370 8.504 8.150 -0.009 0.011 0.443 23 c N -1.537 117.085 118.600 0.036 0.000 2.429 23 c HA -0.388 4.245 4.570 0.105 0.000 0.277 23 c C 2.141 176.219 174.090 -0.020 0.000 1.262 23 c CA 4.226 60.587 56.329 0.053 0.000 1.733 23 c CB -2.207 40.364 42.510 0.101 0.000 2.010 23 c HN -0.371 7.871 8.230 0.020 0.000 0.483 24 c N 0.476 119.018 118.600 -0.096 0.000 2.440 24 c HA -0.224 4.235 4.570 -0.185 0.000 0.278 24 c C 2.299 176.445 174.090 0.094 0.000 1.295 24 c CA 3.413 59.694 56.329 -0.080 0.000 1.738 24 c CB -2.341 40.096 42.510 -0.122 0.000 1.987 24 c HN 0.610 8.757 8.230 -0.139 0.000 0.492 25 K N 1.205 121.644 120.400 0.065 0.000 2.026 25 K HA -0.129 4.417 4.320 0.102 -0.165 0.208 25 K C 2.930 179.584 176.600 0.089 0.000 1.048 25 K CA 2.342 58.678 56.287 0.081 0.000 0.929 25 K CB -0.268 32.262 32.500 0.051 0.000 0.713 25 K HN 0.378 8.452 8.250 0.027 0.192 0.439 26 K N -1.633 118.813 120.400 0.077 0.000 2.148 26 K HA -0.213 4.146 4.320 0.065 0.000 0.204 26 K C 1.914 178.577 176.600 0.104 0.000 1.050 26 K CA 2.698 59.031 56.287 0.076 0.000 0.942 26 K CB -0.356 32.184 32.500 0.065 0.000 0.724 26 K HN -0.260 8.029 8.250 0.065 0.000 0.446 27 A N -2.302 120.605 122.820 0.145 0.000 2.209 27 A HA -0.042 4.383 4.320 0.175 0.000 0.212 27 A C -0.352 177.440 177.584 0.348 0.000 1.158 27 A CA 0.122 52.301 52.037 0.237 0.000 0.742 27 A CB -0.548 18.564 19.000 0.187 0.000 0.790 27 A HN -0.410 7.694 8.150 0.121 0.119 0.472 28 K N -5.858 114.681 120.400 0.231 0.000 3.263 28 K HA -0.442 3.987 4.320 0.065 -0.070 0.277 28 K C -2.092 174.513 176.600 0.009 0.000 1.207 28 K CA 0.579 56.919 56.287 0.090 0.000 0.818 28 K CB -1.998 30.503 32.500 0.001 0.000 1.313 28 K HN -0.413 7.731 8.250 0.188 0.219 0.512 29 F N -2.179 117.767 119.950 -0.006 0.000 2.458 29 F HA 0.305 4.829 4.527 -0.004 0.000 0.330 29 F C 0.408 176.204 175.800 -0.006 0.000 1.082 29 F CA -1.343 56.652 58.000 -0.008 0.000 0.995 29 F CB 2.371 41.360 39.000 -0.018 0.000 1.170 29 F HN 0.483 8.919 8.300 0.393 0.099 0.478 30 S N 0.756 116.540 115.700 0.140 0.000 2.356 30 S HA -0.283 4.218 4.470 0.053 0.000 0.223 30 S C -0.401 174.254 174.600 0.092 0.000 1.032 30 S CA 3.375 61.624 58.200 0.082 0.000 1.005 30 S CB 0.691 63.921 63.200 0.050 0.000 0.867 30 S HN 0.236 8.613 8.310 0.112 0.000 0.449 31 D N -3.807 116.666 120.400 0.122 0.000 2.654 31 D HA 0.152 4.828 4.640 0.060 0.000 0.231 31 D C -2.385 173.971 176.300 0.092 0.000 1.239 31 D CA -0.133 53.919 54.000 0.086 0.000 0.790 31 D CB 2.784 43.623 40.800 0.065 0.000 1.480 31 D HN -0.495 7.978 8.370 0.173 0.000 0.442 32 G N -0.263 108.550 108.800 0.021 0.000 2.495 32 G HA2 0.696 4.767 3.960 -0.103 0.000 0.318 32 G HA3 0.696 4.532 3.960 -0.206 0.000 0.318 32 G C -2.103 172.778 174.900 -0.033 0.000 1.257 32 G CA -1.426 43.622 45.100 -0.087 0.000 0.962 32 G HN 0.170 8.464 8.290 0.007 0.000 0.483 33 H N 0.310 119.277 119.070 -0.171 0.000 2.759 33 H HA 0.557 5.038 4.556 -0.125 0.000 0.354 33 H C -1.530 173.696 175.328 -0.170 0.000 1.074 33 H CA -2.393 53.572 56.048 -0.138 0.000 1.226 33 H CB 2.118 31.829 29.762 -0.085 0.000 1.648 33 H HN 0.990 8.803 8.280 -0.592 0.112 0.529 34 c N 4.789 123.321 118.600 -0.113 0.000 2.648 34 c HA 0.027 4.561 4.570 -0.243 -0.110 0.419 34 c C 0.664 174.718 174.090 -0.059 0.000 1.352 34 c CA 0.735 56.986 56.329 -0.130 0.000 1.816 34 c CB -1.643 40.841 42.510 -0.045 0.000 2.598 34 c HN 0.626 8.830 8.230 -0.043 0.000 0.598 35 S N 3.740 119.391 115.700 -0.081 0.000 2.603 35 S HA 0.040 4.512 4.470 0.003 0.000 0.268 35 S C 1.076 175.682 174.600 0.010 0.000 1.317 35 S CA -0.460 57.724 58.200 -0.026 0.000 1.012 35 S CB 1.426 64.600 63.200 -0.043 0.000 0.926 35 S HN 0.487 8.619 8.310 -0.122 0.105 0.539 36 K N 4.235 124.648 120.400 0.020 0.000 2.262 36 K HA -0.075 4.259 4.320 0.024 0.000 0.200 36 K C 0.688 177.300 176.600 0.020 0.000 1.049 36 K CA 0.865 57.165 56.287 0.022 0.000 0.979 36 K CB 0.243 32.756 32.500 0.022 0.000 0.773 36 K HN 0.461 8.726 8.250 0.024 0.000 0.474 37 I N -1.320 119.261 120.570 0.018 0.000 2.533 37 I HA -0.325 3.855 4.170 0.016 0.000 0.197 37 I C 1.539 177.670 176.117 0.023 0.000 1.052 37 I CA 1.870 63.180 61.300 0.017 0.000 1.375 37 I CB 0.079 38.087 38.000 0.014 0.000 1.199 37 I HN -0.744 7.476 8.210 0.016 0.000 0.407 38 L N -1.484 119.754 121.223 0.026 0.000 2.645 38 L HA 0.058 4.417 4.340 0.031 0.000 0.235 38 L C -0.889 176.016 176.870 0.059 0.000 1.150 38 L CA -0.461 54.401 54.840 0.036 0.000 0.911 38 L CB -0.495 41.585 42.059 0.035 0.000 1.077 38 L HN 0.125 8.368 8.230 0.021 0.000 0.438 39 R N -4.282 116.251 120.500 0.054 0.000 3.758 39 R HA -0.441 4.166 4.340 0.048 -0.238 0.299 39 R C -1.302 175.077 176.300 0.132 0.000 1.182 39 R CA 0.770 56.916 56.100 0.077 0.000 0.809 39 R CB -2.456 27.900 30.300 0.093 0.000 1.249 39 R HN 0.197 8.358 8.270 0.036 0.131 0.497 40 R N -2.784 117.767 120.500 0.085 0.000 2.641 40 R HA -0.074 4.477 4.340 0.352 0.000 0.269 40 R C 0.117 176.303 176.300 -0.190 0.000 1.074 40 R CA 0.013 56.172 56.100 0.097 0.000 1.133 40 R CB 1.047 31.380 30.300 0.054 0.000 1.029 40 R HN -0.433 7.835 8.270 0.046 0.030 0.488 41 c N 3.875 122.109 118.600 -0.610 0.000 2.416 41 c HA 0.020 4.133 4.570 -0.760 0.000 0.355 41 c C -0.950 172.744 174.090 -0.660 0.000 1.211 41 c CA -0.124 55.627 56.329 -0.962 0.000 1.699 41 c CB -1.920 39.408 42.510 -1.970 0.000 2.310 41 c HN 0.597 8.442 8.230 -0.642 0.000 0.539 42 L N 9.558 130.393 121.223 -0.647 0.000 2.278 42 L HA 0.354 4.411 4.340 -0.471 0.000 0.287 42 L C -1.383 175.068 176.870 -0.698 0.000 1.072 42 L CA -0.513 53.925 54.840 -0.671 0.000 0.819 42 L CB 0.474 42.042 42.059 -0.819 0.000 1.176 42 L HN 0.568 8.403 8.230 -0.658 0.000 0.435 43 c N 6.708 124.995 118.600 -0.522 0.000 2.350 43 c HA 0.323 4.839 4.570 -0.297 -0.125 0.348 43 c C -0.643 173.427 174.090 -0.033 0.000 1.260 43 c CA -1.030 55.032 56.329 -0.446 0.000 1.966 43 c CB 0.603 42.446 42.510 -1.112 0.000 2.380 43 c HN 0.865 8.664 8.230 -0.515 0.122 0.535 44 T N 2.894 117.598 114.554 0.250 0.000 2.863 44 T HA 1.189 6.008 4.350 0.352 -0.257 0.285 44 T C -0.876 174.030 174.700 0.343 0.000 1.009 44 T CA -1.991 60.311 62.100 0.336 0.000 0.989 44 T CB 1.928 70.945 68.868 0.248 0.000 1.004 44 T HN 1.205 9.561 8.240 0.195 0.000 0.455 45 K N 1.374 121.899 120.400 0.209 0.000 2.571 45 K HA 0.356 4.700 4.320 0.040 0.000 0.289 45 K C -2.648 173.934 176.600 -0.031 0.000 1.028 45 K CA -1.382 54.915 56.287 0.017 0.000 0.895 45 K CB 2.859 35.202 32.500 -0.261 0.000 1.534 45 K HN 0.777 9.147 8.250 0.200 0.000 0.421 46 E N -0.027 120.134 120.200 -0.065 0.000 2.366 46 E HA 0.062 4.394 4.350 -0.029 0.000 0.266 46 E C -0.111 176.445 176.600 -0.075 0.000 1.051 46 E CA -0.138 56.230 56.400 -0.053 0.000 0.884 46 E CB 0.011 29.683 29.700 -0.047 0.000 1.006 46 E HN 0.211 8.523 8.360 -0.080 0.000 0.417 47 c N 0.000 118.571 118.600 -0.048 0.000 0.000 47 c HA 0.000 4.537 4.570 -0.055 0.000 0.000 47 c CA 0.000 56.301 56.329 -0.046 0.000 0.000 47 c CB 0.000 42.481 42.510 -0.049 0.000 0.000 47 c HN 0.000 8.210 8.230 -0.033 0.000 0.000