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 3cc2_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.278 176.300 -0.037 0.000 0.893 4 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 4 R CB 0.000 30.233 30.300 -0.111 0.000 0.687 5 E N 1.066 121.237 120.200 -0.047 0.000 2.195 5 E HA 0.238 4.588 4.350 -0.000 0.000 0.271 5 E C -0.946 175.657 176.600 0.006 0.000 0.923 5 E CA -0.613 55.780 56.400 -0.012 0.000 0.790 5 E CB 1.870 31.559 29.700 -0.018 0.000 1.155 5 E HN 0.518 nan 8.360 nan 0.000 0.402 6 C N 4.830 124.159 119.300 0.048 0.000 2.657 6 C HA 0.049 4.509 4.460 -0.000 0.000 0.404 6 C C 1.055 176.074 174.990 0.049 0.000 1.369 6 C CA -0.413 58.655 59.018 0.083 0.000 1.665 6 C CB -0.873 26.958 27.740 0.152 0.000 2.453 6 C HN 0.741 nan 8.230 nan 0.000 0.599 7 D N 2.919 123.324 120.400 0.009 0.000 2.389 7 D HA -0.093 4.547 4.640 -0.000 0.000 0.221 7 D C 0.938 177.245 176.300 0.012 0.000 0.974 7 D CA 1.374 55.362 54.000 -0.020 0.000 0.923 7 D CB 0.069 40.837 40.800 -0.054 0.000 0.892 7 D HN 0.892 nan 8.370 nan 0.000 0.518 8 Y N 0.354 120.612 120.300 -0.070 0.000 2.382 8 Y HA -0.057 4.493 4.550 -0.000 0.000 0.263 8 Y C 2.539 178.432 175.900 -0.011 0.000 1.103 8 Y CA 0.928 59.030 58.100 0.003 0.000 1.223 8 Y CB -0.601 37.956 38.460 0.162 0.000 1.124 8 Y HN 0.123 nan 8.280 nan 0.000 0.501 9 C N -0.258 119.120 119.300 0.130 0.000 2.457 9 C HA 0.419 4.879 4.460 -0.000 0.000 0.278 9 C C 2.075 177.033 174.990 -0.052 0.000 1.309 9 C CA 0.875 59.870 59.018 -0.038 0.000 1.735 9 C CB -0.469 27.365 27.740 0.157 0.000 1.992 9 C HN 0.990 nan 8.230 nan 0.000 0.493 10 G N 0.348 109.156 108.800 0.014 0.000 2.218 10 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 10 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 10 G C 0.258 175.173 174.900 0.025 0.000 0.994 10 G CA 0.647 45.745 45.100 -0.003 0.000 0.637 10 G HN 1.149 nan 8.290 nan 0.000 0.505 11 T N -0.085 114.507 114.554 0.062 0.000 2.813 11 T HA 0.475 4.825 4.350 -0.000 0.000 0.297 11 T C -0.167 174.568 174.700 0.058 0.000 1.036 11 T CA 0.029 62.169 62.100 0.067 0.000 1.044 11 T CB 1.408 70.335 68.868 0.100 0.000 0.993 11 T HN 0.102 nan 8.240 nan 0.000 0.535 12 D N 1.202 121.630 120.400 0.046 0.000 2.383 12 D HA 0.219 4.859 4.640 -0.000 0.000 0.252 12 D C 0.321 176.651 176.300 0.050 0.000 1.166 12 D CA -0.017 54.004 54.000 0.036 0.000 0.879 12 D CB 0.649 41.463 40.800 0.025 0.000 1.164 12 D HN 0.500 nan 8.370 nan 0.000 0.462 13 I N 2.040 122.639 120.570 0.049 0.000 2.452 13 I HA -0.050 4.120 4.170 -0.000 0.000 0.287 13 I C 0.977 177.123 176.117 0.049 0.000 1.079 13 I CA -0.363 60.975 61.300 0.064 0.000 1.387 13 I CB 0.477 38.523 38.000 0.075 0.000 1.404 13 I HN 0.234 nan 8.210 nan 0.000 0.522 14 E N 10.672 130.904 120.200 0.052 0.000 2.415 14 E HA 0.076 4.426 4.350 -0.000 0.000 0.260 14 E C -2.163 174.461 176.600 0.040 0.000 1.016 14 E CA -1.280 55.145 56.400 0.041 0.000 0.924 14 E CB 0.398 30.122 29.700 0.040 0.000 0.961 14 E HN 0.214 nan 8.360 nan 0.000 0.459 15 P HA 0.048 nan 4.420 nan 0.000 0.265 15 P C 0.303 177.623 177.300 0.033 0.000 1.187 15 P CA 0.908 64.026 63.100 0.030 0.000 0.766 15 P CB 0.594 32.307 31.700 0.021 0.000 0.820 16 G N 1.024 109.846 108.800 0.037 0.000 2.225 16 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.264 16 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.264 16 G C -0.095 174.829 174.900 0.041 0.000 1.060 16 G CA 0.182 45.304 45.100 0.036 0.000 0.833 16 G HN 0.775 nan 8.290 nan 0.000 0.498 17 T N -1.489 113.096 114.554 0.053 0.000 2.802 17 T HA 0.874 5.224 4.350 -0.000 0.000 0.311 17 T C 0.442 175.192 174.700 0.083 0.000 1.405 17 T CA 0.822 62.958 62.100 0.059 0.000 1.016 17 T CB 1.764 70.665 68.868 0.055 0.000 1.352 17 T HN 2.234 nan 8.240 nan 0.000 0.498 18 G N 0.901 109.754 108.800 0.090 0.000 2.712 18 G HA2 0.161 4.121 3.960 -0.000 0.000 0.683 18 G HA3 0.161 4.121 3.960 -0.000 0.000 0.683 18 G C -0.765 174.213 174.900 0.130 0.000 1.320 18 G CA -0.425 44.750 45.100 0.126 0.000 0.847 18 G HN 0.928 nan 8.290 nan 0.000 0.553 19 T N 0.740 115.398 114.554 0.174 0.000 2.900 19 T HA 0.675 5.025 4.350 -0.000 0.000 0.295 19 T C 0.065 174.883 174.700 0.196 0.000 1.044 19 T CA -0.405 61.793 62.100 0.163 0.000 0.995 19 T CB 1.789 70.741 68.868 0.140 0.000 1.072 19 T HN 0.798 nan 8.240 nan 0.000 0.473 20 M N 3.743 123.401 119.600 0.096 0.000 2.114 20 M HA 0.555 5.035 4.480 -0.000 0.000 0.332 20 M C -1.709 174.642 176.300 0.084 0.000 1.014 20 M CA -0.919 54.350 55.300 -0.053 0.000 0.956 20 M CB 0.649 33.088 32.600 -0.268 0.000 1.551 20 M HN 0.663 nan 8.290 nan 0.000 0.427 21 F N 6.243 126.202 119.950 0.016 0.000 2.405 21 F HA 0.503 5.030 4.527 -0.000 0.000 0.355 21 F C -1.165 174.614 175.800 -0.035 0.000 1.121 21 F CA -0.573 57.434 58.000 0.013 0.000 1.112 21 F CB 0.882 39.947 39.000 0.107 0.000 1.126 21 F HN 0.253 nan 8.300 nan 0.000 0.481 22 V N 7.086 126.587 119.914 -0.689 0.000 2.385 22 V HA 0.177 4.297 4.120 -0.000 0.000 0.269 22 V C 0.572 176.131 176.094 -0.892 0.000 1.043 22 V CA -0.623 61.359 62.300 -0.531 0.000 0.906 22 V CB 0.125 31.770 31.823 -0.295 0.000 0.995 22 V HN 0.712 nan 8.190 nan 0.000 0.467 23 H N 3.209 121.950 119.070 -0.548 0.000 2.660 23 H HA 0.121 4.677 4.556 -0.000 0.000 0.374 23 H C 1.092 176.304 175.328 -0.193 0.000 1.291 23 H CA -0.136 55.720 56.048 -0.319 0.000 1.437 23 H CB 1.472 31.219 29.762 -0.026 0.000 1.509 23 H HN 0.545 nan 8.280 nan 0.000 0.614 24 K N 0.591 121.025 120.400 0.056 0.000 2.032 24 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 24 K C 1.160 177.774 176.600 0.023 0.000 1.048 24 K CA 2.098 58.400 56.287 0.026 0.000 0.927 24 K CB -0.128 32.407 32.500 0.057 0.000 0.712 24 K HN 0.630 nan 8.250 nan 0.000 0.441 25 D N -1.623 118.803 120.400 0.045 0.000 2.371 25 D HA -0.023 4.617 4.640 -0.000 0.000 0.221 25 D C 1.151 177.451 176.300 0.001 0.000 0.986 25 D CA 1.092 55.102 54.000 0.017 0.000 0.899 25 D CB 0.144 40.951 40.800 0.011 0.000 0.902 25 D HN 0.486 nan 8.370 nan 0.000 0.530 26 G N -0.713 108.087 108.800 0.001 0.000 2.201 26 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.212 26 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.212 26 G C 0.546 175.438 174.900 -0.013 0.000 0.994 26 G CA 0.148 45.238 45.100 -0.016 0.000 0.644 26 G HN 0.782 nan 8.290 nan 0.000 0.508 27 A N -0.111 122.698 122.820 -0.019 0.000 2.448 27 A HA 0.646 4.966 4.320 -0.000 0.000 0.239 27 A C 0.575 178.184 177.584 0.041 0.000 1.080 27 A CA 1.574 53.574 52.037 -0.062 0.000 0.779 27 A CB 0.371 19.223 19.000 -0.246 0.000 1.026 27 A HN 0.840 nan 8.150 nan 0.000 0.499 28 T N 0.834 115.412 114.554 0.039 0.000 2.876 28 T HA 0.636 4.986 4.350 -0.000 0.000 0.289 28 T C -0.750 174.008 174.700 0.097 0.000 1.014 28 T CA -0.194 61.951 62.100 0.075 0.000 0.986 28 T CB 1.552 70.424 68.868 0.007 0.000 1.021 28 T HN 0.631 nan 8.240 nan 0.000 0.458 29 T N 2.918 117.523 114.554 0.084 0.000 2.965 29 T HA 0.332 4.682 4.350 -0.000 0.000 0.306 29 T C -0.990 173.562 174.700 -0.248 0.000 0.991 29 T CA -0.671 61.413 62.100 -0.027 0.000 1.001 29 T CB 0.335 69.251 68.868 0.079 0.000 0.984 29 T HN 0.511 nan 8.240 nan 0.000 0.446 30 H N 2.022 120.997 119.070 -0.159 0.000 2.668 30 H HA 0.490 5.046 4.556 -0.000 0.000 0.303 30 H C -0.601 174.615 175.328 -0.185 0.000 1.074 30 H CA -0.129 55.873 56.048 -0.077 0.000 1.406 30 H CB 0.265 30.019 29.762 -0.013 0.000 1.442 30 H HN 0.463 nan 8.280 nan 0.000 0.482 31 F N 1.078 121.131 119.950 0.172 0.000 2.450 31 F HA 0.175 4.702 4.527 -0.000 0.000 0.332 31 F C 1.185 177.057 175.800 0.121 0.000 1.093 31 F CA -0.838 57.239 58.000 0.129 0.000 1.003 31 F CB 1.209 40.239 39.000 0.051 0.000 1.151 31 F HN 0.704 nan 8.300 nan 0.000 0.474 32 C N -1.115 118.377 119.300 0.321 0.000 2.533 32 C HA 0.425 4.885 4.460 -0.000 0.000 0.272 32 C C 0.685 175.776 174.990 0.170 0.000 1.371 32 C CA 0.319 59.464 59.018 0.212 0.000 1.758 32 C CB -1.511 26.340 27.740 0.186 0.000 1.972 32 C HN 0.738 nan 8.230 nan 0.000 0.522 33 S N -0.194 115.610 115.700 0.174 0.000 2.661 33 S HA 0.465 4.935 4.470 -0.000 0.000 0.268 33 S C 0.455 175.053 174.600 -0.003 0.000 1.162 33 S CA 0.379 58.627 58.200 0.080 0.000 0.817 33 S CB 0.814 64.056 63.200 0.071 0.000 1.141 33 S HN 0.744 nan 8.310 nan 0.000 0.477 34 S N 0.793 116.463 115.700 -0.051 0.000 2.383 34 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 34 S C 1.707 176.225 174.600 -0.137 0.000 1.026 34 S CA 1.147 59.273 58.200 -0.124 0.000 0.981 34 S CB -0.766 62.376 63.200 -0.098 0.000 0.818 34 S HN 0.789 nan 8.310 nan 0.000 0.472 35 K N 0.584 120.939 120.400 -0.075 0.000 2.044 35 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 35 K C 2.125 178.722 176.600 -0.005 0.000 1.049 35 K CA 1.909 58.161 56.287 -0.059 0.000 0.927 35 K CB -0.635 31.816 32.500 -0.082 0.000 0.713 35 K HN 0.518 nan 8.250 nan 0.000 0.443 36 C N 1.139 120.472 119.300 0.054 0.000 2.446 36 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 36 C C 2.327 177.049 174.990 -0.446 0.000 1.275 36 C CA 0.753 59.783 59.018 0.019 0.000 1.727 36 C CB -0.755 27.183 27.740 0.330 0.000 2.010 36 C HN 0.582 nan 8.230 nan 0.000 0.486 37 E N 1.106 120.942 120.200 -0.607 0.000 2.038 37 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 37 E C 1.837 178.059 176.600 -0.630 0.000 1.000 37 E CA 1.196 56.920 56.400 -1.127 0.000 0.803 37 E CB -0.308 28.782 29.700 -1.017 0.000 0.750 37 E HN 0.608 nan 8.360 nan 0.000 0.448 38 N N 0.963 119.433 118.700 -0.384 0.000 2.120 38 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 38 N C 1.498 176.908 175.510 -0.167 0.000 1.024 38 N CA 1.124 54.031 53.050 -0.238 0.000 0.852 38 N CB -0.410 37.982 38.487 -0.158 0.000 1.003 38 N HN 0.158 nan 8.380 nan 0.000 0.424 39 N N 0.761 119.381 118.700 -0.133 0.000 2.244 39 N HA -0.022 4.718 4.740 -0.000 0.000 0.183 39 N C 1.676 177.168 175.510 -0.030 0.000 1.016 39 N CA 1.136 54.191 53.050 0.007 0.000 0.866 39 N CB -0.126 38.501 38.487 0.233 0.000 0.980 39 N HN 0.238 nan 8.380 nan 0.000 0.430 40 A N 0.624 123.282 122.820 -0.271 0.000 1.929 40 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 40 A C 1.556 179.103 177.584 -0.062 0.000 1.176 40 A CA 1.334 53.296 52.037 -0.124 0.000 0.628 40 A CB -0.282 18.596 19.000 -0.203 0.000 0.816 40 A HN 0.124 nan 8.150 nan 0.000 0.444 41 D N 0.052 120.357 120.400 -0.158 0.000 2.263 41 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 41 D C 1.539 177.803 176.300 -0.060 0.000 0.971 41 D CA 0.736 54.656 54.000 -0.132 0.000 0.867 41 D CB -0.152 40.535 40.800 -0.189 0.000 0.929 41 D HN 0.453 nan 8.370 nan 0.000 0.492 42 L N -0.517 120.687 121.223 -0.031 0.000 2.599 42 L HA 0.121 4.461 4.340 -0.000 0.000 0.230 42 L C 1.500 178.388 176.870 0.031 0.000 1.141 42 L CA 0.350 55.192 54.840 0.003 0.000 0.877 42 L CB -0.168 41.903 42.059 0.020 0.000 1.009 42 L HN 0.076 nan 8.230 nan 0.000 0.447 43 G N 0.765 109.591 108.800 0.044 0.000 2.148 43 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 43 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 43 G C 0.315 175.269 174.900 0.091 0.000 0.981 43 G CA -0.124 45.016 45.100 0.066 0.000 0.670 43 G HN 0.377 nan 8.290 nan 0.000 0.528 44 R N 0.561 121.134 120.500 0.122 0.000 2.441 44 R HA 0.481 4.821 4.340 -0.000 0.000 0.284 44 R C 0.079 176.491 176.300 0.187 0.000 1.070 44 R CA -0.221 55.962 56.100 0.140 0.000 1.047 44 R CB 0.773 31.173 30.300 0.167 0.000 1.016 44 R HN 0.471 nan 8.270 nan 0.000 0.477 45 E N 1.125 121.372 120.200 0.079 0.000 2.191 45 E HA 0.182 4.532 4.350 -0.000 0.000 0.278 45 E C 0.391 176.886 176.600 -0.175 0.000 0.972 45 E CA -0.390 56.003 56.400 -0.012 0.000 0.804 45 E CB 1.724 31.404 29.700 -0.032 0.000 1.110 45 E HN 0.696 nan 8.360 nan 0.000 0.394 46 A N 4.189 126.722 122.820 -0.478 0.000 1.948 46 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 46 A C 1.867 179.203 177.584 -0.413 0.000 1.177 46 A CA 1.488 53.122 52.037 -0.672 0.000 0.636 46 A CB -0.429 17.985 19.000 -0.977 0.000 0.815 46 A HN 0.631 nan 8.150 nan 0.000 0.449 47 R N -0.186 120.147 120.500 -0.279 0.000 2.152 47 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 47 R C 0.832 177.036 176.300 -0.161 0.000 1.117 47 R CA 1.301 57.284 56.100 -0.195 0.000 0.981 47 R CB -0.527 29.693 30.300 -0.134 0.000 0.870 47 R HN 0.515 nan 8.270 nan 0.000 0.451 48 N N 0.731 119.344 118.700 -0.146 0.000 2.412 48 N HA 0.061 4.801 4.740 -0.000 0.000 0.184 48 N C 0.107 175.553 175.510 -0.106 0.000 1.101 48 N CA 0.479 53.472 53.050 -0.095 0.000 0.881 48 N CB 0.424 38.880 38.487 -0.051 0.000 0.969 48 N HN 0.182 nan 8.380 nan 0.000 0.459 49 L N 1.311 122.408 121.223 -0.210 0.000 2.262 49 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 49 L C 1.298 177.957 176.870 -0.352 0.000 1.035 49 L CA -0.286 54.385 54.840 -0.283 0.000 0.820 49 L CB 1.537 43.286 42.059 -0.516 0.000 1.204 49 L HN -0.084 nan 8.230 nan 0.000 0.424 50 E N 3.543 123.666 120.200 -0.127 0.000 2.273 50 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 50 E C 1.338 177.938 176.600 -0.001 0.000 1.002 50 E CA 1.641 58.014 56.400 -0.045 0.000 0.828 50 E CB 0.120 29.849 29.700 0.050 0.000 0.747 50 E HN 0.781 nan 8.360 nan 0.000 0.491 51 W N 0.322 121.632 121.300 0.017 0.000 2.863 51 W HA 0.171 4.831 4.660 -0.000 0.000 0.258 51 W C 0.250 176.783 176.519 0.023 0.000 1.298 51 W CA -0.041 57.317 57.345 0.022 0.000 1.451 51 W CB -0.639 28.840 29.460 0.031 0.000 1.107 51 W HN -0.296 nan 8.180 nan 0.000 0.641 52 T N 3.117 117.311 114.554 -0.599 0.000 2.919 52 T HA -0.035 4.315 4.350 -0.000 0.000 0.302 52 T C 0.423 174.994 174.700 -0.216 0.000 1.031 52 T CA 0.261 62.031 62.100 -0.550 0.000 1.127 52 T CB 1.178 69.554 68.868 -0.820 0.000 0.952 52 T HN -0.117 nan 8.240 nan 0.000 0.540 53 D N 1.781 122.114 120.400 -0.112 0.000 2.378 53 D HA 0.003 4.643 4.640 -0.000 0.000 0.227 53 D C 1.795 178.039 176.300 -0.094 0.000 1.012 53 D CA 0.702 54.667 54.000 -0.059 0.000 0.905 53 D CB 0.165 40.960 40.800 -0.008 0.000 0.895 53 D HN 0.482 nan 8.370 nan 0.000 0.532 54 T N -0.606 113.853 114.554 -0.159 0.000 2.901 54 T HA 0.086 4.436 4.350 -0.000 0.000 0.252 54 T C 1.767 176.383 174.700 -0.141 0.000 1.035 54 T CA 0.894 62.901 62.100 -0.156 0.000 1.142 54 T CB 0.090 68.825 68.868 -0.221 0.000 0.869 54 T HN 0.137 nan 8.240 nan 0.000 0.442 55 A N 2.675 125.391 122.820 -0.173 0.000 1.839 55 A HA 0.190 4.510 4.320 -0.000 0.000 0.213 55 A C 1.423 178.955 177.584 -0.088 0.000 1.274 55 A CA 0.826 52.782 52.037 -0.135 0.000 0.608 55 A CB -0.458 18.441 19.000 -0.167 0.000 0.920 55 A HN 0.562 nan 8.150 nan 0.000 0.465 56 R N 0.000 120.455 120.500 -0.074 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.078 56.100 -0.037 0.000 0.000 56 R CB 0.000 30.290 30.300 -0.016 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000