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 1ylc_1_B DATA FIRST_RESID 1 DATA SEQUENCE RPDFXLEPPY TGPcKARIIR YFYNAKAGLX QTFVYGGcRA KRNNFKSAED DATA SEQUENCE XMRTXG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.172 176.300 -0.214 0.000 0.893 1 R CA 0.000 55.990 56.100 -0.183 0.000 0.921 1 R CB 0.000 30.162 30.300 -0.230 0.000 0.687 2 P HA 0.084 nan 4.420 nan 0.000 0.271 2 P C 0.023 177.096 177.300 -0.378 0.000 1.233 2 P CA -0.288 62.580 63.100 -0.388 0.000 0.789 2 P CB 0.500 31.808 31.700 -0.652 0.000 0.951 3 D N 0.443 120.725 120.400 -0.197 0.000 2.178 3 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 3 D C 0.878 177.176 176.300 -0.002 0.000 0.980 3 D CA 0.840 54.801 54.000 -0.065 0.000 0.842 3 D CB -0.868 39.944 40.800 0.020 0.000 0.948 3 D HN 0.464 nan 8.370 nan 0.000 0.472 7 E N 3.926 124.198 120.200 0.119 0.000 2.354 7 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 7 E C -2.123 174.515 176.600 0.063 0.000 1.036 7 E CA -1.416 55.032 56.400 0.081 0.000 0.876 7 E CB 0.709 30.456 29.700 0.078 0.000 1.009 7 E HN 0.023 nan 8.360 nan 0.000 0.416 8 P HA 0.108 nan 4.420 nan 0.000 0.269 8 P C -2.385 174.784 177.300 -0.217 0.000 1.215 8 P CA -1.071 61.983 63.100 -0.077 0.000 0.780 8 P CB -0.402 31.266 31.700 -0.053 0.000 0.898 9 P HA 0.005 nan 4.420 nan 0.000 0.267 9 P C -1.062 175.968 177.300 -0.450 0.000 1.205 9 P CA 0.311 62.830 63.100 -0.968 0.000 0.765 9 P CB 0.127 30.680 31.700 -1.911 0.000 0.828 10 Y N 2.639 122.700 120.300 -0.398 0.000 2.434 10 Y HA 0.181 4.731 4.550 0.000 0.000 0.341 10 Y C 1.474 177.532 175.900 0.263 0.000 0.965 10 Y CA 0.071 58.144 58.100 -0.044 0.000 1.205 10 Y CB 0.847 39.303 38.460 -0.007 0.000 1.121 10 Y HN 0.309 nan 8.280 nan 0.000 0.507 11 T N 3.792 118.307 114.554 -0.065 0.000 2.812 11 T HA 0.219 4.569 4.350 -0.000 0.000 0.264 11 T C 0.728 175.293 174.700 -0.225 0.000 1.042 11 T CA 1.379 63.493 62.100 0.024 0.000 1.140 11 T CB -0.748 68.096 68.868 -0.040 0.000 0.870 11 T HN 1.119 nan 8.240 nan 0.000 0.445 12 G N 1.366 109.686 108.800 -0.800 0.000 2.756 12 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.678 12 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.678 12 G C -2.004 172.699 174.900 -0.329 0.000 1.349 12 G CA -0.301 44.387 45.100 -0.687 0.000 0.847 12 G HN 0.154 nan 8.290 nan 0.000 0.548 13 P HA 0.131 nan 4.420 nan 0.000 0.227 13 P C 1.106 178.341 177.300 -0.108 0.000 1.161 13 P CA 0.816 63.856 63.100 -0.100 0.000 0.788 13 P CB 0.055 31.737 31.700 -0.031 0.000 0.822 14 c N 1.126 119.641 118.600 -0.141 0.000 2.656 14 c HA 0.163 4.733 4.570 -0.000 0.000 0.391 14 c C 1.648 175.639 174.090 -0.166 0.000 1.300 14 c CA -0.057 56.180 56.329 -0.153 0.000 2.302 14 c CB -0.235 42.161 42.510 -0.190 0.000 2.655 14 c HN 0.214 nan 8.230 nan 0.000 0.656 15 K N 1.009 121.328 120.400 -0.135 0.000 2.576 15 K HA 0.323 4.643 4.320 -0.000 0.000 0.209 15 K C 0.410 176.938 176.600 -0.120 0.000 1.049 15 K CA -0.104 56.113 56.287 -0.118 0.000 1.140 15 K CB 0.313 32.764 32.500 -0.082 0.000 0.871 15 K HN 0.744 nan 8.250 nan 0.000 0.479 16 A N 1.333 124.058 122.820 -0.159 0.000 2.272 16 A HA 0.365 4.685 4.320 -0.000 0.000 0.275 16 A C -0.185 177.311 177.584 -0.147 0.000 1.096 16 A CA -0.446 51.505 52.037 -0.143 0.000 0.822 16 A CB 0.508 19.410 19.000 -0.163 0.000 1.088 16 A HN 0.263 nan 8.150 nan 0.000 0.495 17 R N 1.207 121.639 120.500 -0.113 0.000 2.402 17 R HA 0.457 4.797 4.340 -0.000 0.000 0.290 17 R C -1.727 174.516 176.300 -0.095 0.000 1.321 17 R CA -0.077 55.963 56.100 -0.101 0.000 1.283 17 R CB -0.074 30.183 30.300 -0.071 0.000 1.111 17 R HN 0.677 nan 8.270 nan 0.000 0.578 18 I N 4.963 125.465 120.570 -0.114 0.000 2.362 18 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 18 I C 0.305 176.354 176.117 -0.114 0.000 0.994 18 I CA -0.955 60.301 61.300 -0.072 0.000 1.158 18 I CB 1.800 39.794 38.000 -0.009 0.000 1.315 18 I HN 0.251 nan 8.210 nan 0.000 0.451 19 I N 6.891 127.393 120.570 -0.115 0.000 2.379 19 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 19 I C 0.420 176.411 176.117 -0.210 0.000 1.063 19 I CA 0.123 61.309 61.300 -0.190 0.000 1.351 19 I CB -0.117 37.794 38.000 -0.147 0.000 1.410 19 I HN 0.517 nan 8.210 nan 0.000 0.505 20 R N 5.388 125.664 120.500 -0.373 0.000 2.888 20 R HA 0.518 4.858 4.340 -0.000 0.000 0.266 20 R C -1.174 175.102 176.300 -0.040 0.000 1.020 20 R CA -0.926 55.050 56.100 -0.208 0.000 0.963 20 R CB 1.798 31.900 30.300 -0.331 0.000 1.197 20 R HN 0.296 nan 8.270 nan 0.000 0.481 21 Y N 0.770 121.277 120.300 0.345 0.000 2.420 21 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 21 Y C 0.307 176.662 175.900 0.758 0.000 1.094 21 Y CA -0.622 57.778 58.100 0.499 0.000 1.126 21 Y CB 1.231 39.878 38.460 0.312 0.000 1.217 21 Y HN 0.497 nan 8.280 nan 0.000 0.462 22 F N 0.070 120.378 119.950 0.597 0.000 2.675 22 F HA 0.629 5.156 4.527 -0.000 0.000 0.324 22 F C -2.188 173.836 175.800 0.374 0.000 1.106 22 F CA -2.123 56.145 58.000 0.446 0.000 0.970 22 F CB 1.089 40.143 39.000 0.091 0.000 1.385 22 F HN 0.360 nan 8.300 nan 0.000 0.489 23 Y N 2.358 122.719 120.300 0.101 0.000 2.331 23 Y HA 0.463 5.013 4.550 0.000 0.000 0.338 23 Y C -0.678 175.170 175.900 -0.087 0.000 0.992 23 Y CA -0.865 57.178 58.100 -0.096 0.000 1.121 23 Y CB 0.807 39.289 38.460 0.038 0.000 1.184 23 Y HN 0.771 nan 8.280 nan 0.000 0.469 24 N N 3.909 122.168 118.700 -0.736 0.000 2.419 24 N HA 0.309 5.049 4.740 -0.000 0.000 0.264 24 N C 0.269 175.479 175.510 -0.500 0.000 1.031 24 N CA 0.427 53.239 53.050 -0.397 0.000 0.951 24 N CB 1.779 40.050 38.487 -0.360 0.000 1.101 24 N HN 0.875 nan 8.380 nan 0.000 0.488 25 A N 4.219 126.957 122.820 -0.137 0.000 2.016 25 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 25 A C 1.995 179.544 177.584 -0.058 0.000 1.162 25 A CA 0.954 52.968 52.037 -0.039 0.000 0.662 25 A CB -0.193 18.850 19.000 0.072 0.000 0.812 25 A HN 0.751 nan 8.150 nan 0.000 0.450 26 K N -0.278 120.087 120.400 -0.058 0.000 2.007 26 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 26 K C 2.034 178.593 176.600 -0.069 0.000 1.047 26 K CA 1.109 57.373 56.287 -0.040 0.000 0.937 26 K CB -0.227 32.266 32.500 -0.013 0.000 0.718 26 K HN 0.335 nan 8.250 nan 0.000 0.438 27 A N -0.033 122.716 122.820 -0.117 0.000 2.021 27 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 27 A C 1.394 178.879 177.584 -0.165 0.000 1.163 27 A CA 1.035 52.996 52.037 -0.125 0.000 0.676 27 A CB -0.314 18.608 19.000 -0.130 0.000 0.818 27 A HN 0.568 nan 8.150 nan 0.000 0.453 28 G N -1.945 106.684 108.800 -0.284 0.000 2.160 28 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.251 28 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.251 28 G C -0.127 174.589 174.900 -0.307 0.000 1.008 28 G CA 0.705 45.635 45.100 -0.283 0.000 0.724 28 G HN 0.827 nan 8.290 nan 0.000 0.514 32 T N -1.118 113.532 114.554 0.160 0.000 2.929 32 T HA 0.860 5.210 4.350 -0.000 0.000 0.284 32 T C -0.616 174.354 174.700 0.449 0.000 1.014 32 T CA -0.527 61.661 62.100 0.146 0.000 1.051 32 T CB 0.705 69.478 68.868 -0.159 0.000 1.028 32 T HN 0.495 nan 8.240 nan 0.000 0.485 33 F N -0.594 119.434 119.950 0.131 0.000 2.685 33 F HA 0.753 5.280 4.527 -0.000 0.000 0.315 33 F C -1.727 174.085 175.800 0.021 0.000 1.126 33 F CA -1.839 56.192 58.000 0.051 0.000 0.950 33 F CB 0.818 39.758 39.000 -0.099 0.000 1.360 33 F HN 0.424 nan 8.300 nan 0.000 0.469 34 V N 3.239 123.125 119.914 -0.046 0.000 2.385 34 V HA 0.190 4.310 4.120 -0.000 0.000 0.269 34 V C -0.978 175.017 176.094 -0.165 0.000 1.043 34 V CA -0.442 61.767 62.300 -0.153 0.000 0.906 34 V CB 0.286 32.083 31.823 -0.044 0.000 0.995 34 V HN 0.729 nan 8.190 nan 0.000 0.467 35 Y N 3.762 123.772 120.300 -0.484 0.000 2.323 35 Y HA 0.602 5.152 4.550 -0.000 0.000 0.331 35 Y C 1.209 177.006 175.900 -0.170 0.000 1.092 35 Y CA -0.745 57.160 58.100 -0.326 0.000 1.150 35 Y CB 1.886 40.090 38.460 -0.426 0.000 1.200 35 Y HN 0.587 nan 8.280 nan 0.000 0.472 36 G N 2.129 110.617 108.800 -0.521 0.000 2.448 36 G HA2 0.240 4.200 3.960 -0.000 0.000 0.218 36 G HA3 0.240 4.200 3.960 -0.000 0.000 0.218 36 G C 1.000 175.492 174.900 -0.680 0.000 1.135 36 G CA 0.541 45.334 45.100 -0.511 0.000 0.784 36 G HN 1.634 nan 8.290 nan 0.000 0.543 37 G N -2.023 105.976 108.800 -1.335 0.000 2.296 37 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.188 37 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.188 37 G C 0.301 174.938 174.900 -0.437 0.000 1.000 37 G CA 0.319 44.947 45.100 -0.786 0.000 0.672 37 G HN 1.522 nan 8.290 nan 0.000 0.483 38 c N -1.872 116.510 118.600 -0.364 0.000 3.173 38 c HA 0.838 5.408 4.570 -0.000 0.000 0.310 38 c C 0.705 174.908 174.090 0.188 0.000 1.306 38 c CA -0.393 55.940 56.329 0.007 0.000 1.426 38 c CB 1.258 43.754 42.510 -0.024 0.000 1.800 38 c HN 1.075 nan 8.230 nan 0.000 0.470 39 R N 0.011 120.641 120.500 0.216 0.000 3.264 39 R HA -0.058 4.282 4.340 -0.000 0.000 0.251 39 R C 0.384 176.901 176.300 0.363 0.000 0.971 39 R CA 0.821 57.068 56.100 0.244 0.000 0.658 39 R CB -1.857 28.581 30.300 0.230 0.000 1.095 39 R HN 1.419 nan 8.270 nan 0.000 0.443 40 A N 1.172 124.176 122.820 0.306 0.000 2.462 40 A HA 0.285 4.605 4.320 -0.000 0.000 0.243 40 A C 0.605 178.214 177.584 0.043 0.000 1.076 40 A CA 0.151 52.277 52.037 0.148 0.000 0.773 40 A CB 0.475 19.366 19.000 -0.180 0.000 1.010 40 A HN 0.326 nan 8.150 nan 0.000 0.493 41 K N 0.409 120.823 120.400 0.024 0.000 2.148 41 K HA 0.313 4.633 4.320 -0.000 0.000 0.239 41 K C 0.944 177.428 176.600 -0.194 0.000 1.018 41 K CA -0.736 55.493 56.287 -0.097 0.000 0.923 41 K CB 0.841 33.273 32.500 -0.113 0.000 1.117 41 K HN 0.674 nan 8.250 nan 0.000 0.477 42 R N 0.463 120.798 120.500 -0.275 0.000 2.189 42 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 42 R C 0.706 176.729 176.300 -0.460 0.000 1.092 42 R CA 0.688 56.469 56.100 -0.532 0.000 0.989 42 R CB -0.168 29.555 30.300 -0.963 0.000 0.876 42 R HN 0.334 nan 8.270 nan 0.000 0.457 43 N N 1.670 120.325 118.700 -0.075 0.000 3.259 43 N HA -0.020 4.720 4.740 -0.000 0.000 0.308 43 N C -1.363 174.195 175.510 0.081 0.000 1.334 43 N CA 0.039 53.208 53.050 0.197 0.000 1.202 43 N CB -0.223 38.466 38.487 0.337 0.000 1.485 43 N HN 0.065 nan 8.380 nan 0.000 0.549 44 N N 1.579 120.110 118.700 -0.280 0.000 2.549 44 N HA 0.219 4.959 4.740 -0.000 0.000 0.290 44 N C -1.830 173.396 175.510 -0.472 0.000 1.122 44 N CA -0.202 52.790 53.050 -0.097 0.000 0.885 44 N CB 0.404 38.784 38.487 -0.177 0.000 1.455 44 N HN -0.054 nan 8.380 nan 0.000 0.521 45 F N 1.479 121.571 119.950 0.238 0.000 2.563 45 F HA 0.475 5.002 4.527 -0.000 0.000 0.316 45 F C 1.645 177.573 175.800 0.212 0.000 1.076 45 F CA -0.765 57.342 58.000 0.178 0.000 0.921 45 F CB 2.180 41.286 39.000 0.176 0.000 1.209 45 F HN 0.238 nan 8.300 nan 0.000 0.462 46 K N 0.246 120.833 120.400 0.312 0.000 2.296 46 K HA 0.064 4.384 4.320 -0.000 0.000 0.200 46 K C 0.146 176.895 176.600 0.249 0.000 1.048 46 K CA 0.748 57.182 56.287 0.245 0.000 0.966 46 K CB 0.174 32.761 32.500 0.145 0.000 0.754 46 K HN 0.643 nan 8.250 nan 0.000 0.466 47 S N -1.799 113.971 115.700 0.117 0.000 2.595 47 S HA 0.564 5.034 4.470 -0.000 0.000 0.281 47 S C 0.537 174.804 174.600 -0.554 0.000 1.117 47 S CA -0.653 57.429 58.200 -0.197 0.000 0.873 47 S CB 1.917 65.058 63.200 -0.098 0.000 1.108 47 S HN 0.009 nan 8.310 nan 0.000 0.477 48 A N 1.157 123.430 122.820 -0.912 0.000 1.930 48 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 48 A C 2.054 179.430 177.584 -0.346 0.000 1.175 48 A CA 1.356 52.939 52.037 -0.757 0.000 0.627 48 A CB -0.812 17.835 19.000 -0.588 0.000 0.815 48 A HN 0.927 nan 8.150 nan 0.000 0.443 49 E N 0.681 120.728 120.200 -0.255 0.000 2.274 49 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 49 E C 0.144 176.638 176.600 -0.176 0.000 0.996 49 E CA 0.676 56.973 56.400 -0.170 0.000 0.840 49 E CB -0.498 29.132 29.700 -0.115 0.000 0.772 49 E HN 0.584 nan 8.360 nan 0.000 0.491 53 R N 0.785 121.164 120.500 -0.201 0.000 2.062 53 R HA 0.048 4.388 4.340 -0.000 0.000 0.229 53 R C 0.450 176.664 176.300 -0.144 0.000 1.128 53 R CA 1.658 57.671 56.100 -0.145 0.000 0.960 53 R CB 0.138 30.372 30.300 -0.109 0.000 0.855 53 R HN 0.287 nan 8.270 nan 0.000 0.432 56 G N 0.000 108.537 108.800 -0.438 0.000 0.000 56 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 56 G CA 0.000 44.915 45.100 -0.309 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000