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 2sgd_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTDEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.127 176.094 0.055 0.000 1.182 6 V CA 0.000 62.344 62.300 0.073 0.000 1.235 6 V CB 0.000 31.832 31.823 0.014 0.000 1.184 7 D N 4.780 125.216 120.400 0.060 0.000 2.303 7 D HA 0.566 5.206 4.640 -0.001 0.000 0.236 7 D C 0.403 176.735 176.300 0.053 0.000 1.068 7 D CA -0.026 54.009 54.000 0.059 0.000 0.830 7 D CB 1.663 42.504 40.800 0.069 0.000 1.109 7 D HN 0.742 nan 8.370 nan 0.000 0.496 8 c N 2.362 120.974 118.600 0.020 0.000 2.780 8 c HA 0.071 4.641 4.570 -0.001 0.000 0.287 8 c C 2.180 176.347 174.090 0.128 0.000 1.288 8 c CA -0.005 56.307 56.329 -0.029 0.000 1.713 8 c CB -1.529 40.870 42.510 -0.184 0.000 1.955 8 c HN 0.702 nan 8.230 nan 0.000 0.613 9 S N 2.003 117.776 115.700 0.122 0.000 2.419 9 S HA -0.194 4.275 4.470 -0.001 0.000 0.233 9 S C 1.177 175.856 174.600 0.132 0.000 1.016 9 S CA 1.475 59.738 58.200 0.106 0.000 0.974 9 S CB -0.348 62.890 63.200 0.064 0.000 0.786 9 S HN 0.715 nan 8.310 nan 0.000 0.492 10 E N 0.025 120.342 120.200 0.195 0.000 2.481 10 E HA 0.190 4.539 4.350 -0.001 0.000 0.195 10 E C -0.360 176.227 176.600 -0.022 0.000 1.047 10 E CA 0.155 56.602 56.400 0.078 0.000 0.867 10 E CB -0.276 29.450 29.700 0.042 0.000 0.858 10 E HN 0.622 nan 8.360 nan 0.000 0.513 11 Y N 1.255 121.550 120.300 -0.008 0.000 2.374 11 Y HA 0.316 4.866 4.550 -0.001 0.000 0.322 11 Y C -1.704 174.181 175.900 -0.024 0.000 1.275 11 Y CA -2.926 55.163 58.100 -0.017 0.000 1.307 11 Y CB 0.176 38.617 38.460 -0.031 0.000 1.282 11 Y HN -0.087 nan 8.280 nan 0.000 0.509 12 P HA 0.280 nan 4.420 nan 0.000 0.276 12 P C -1.580 175.666 177.300 -0.090 0.000 1.252 12 P CA -0.694 62.459 63.100 0.088 0.000 0.802 12 P CB 1.176 32.908 31.700 0.053 0.000 1.035 13 K N 1.535 121.871 120.400 -0.105 0.000 2.270 13 K HA 0.331 4.650 4.320 -0.001 0.000 0.255 13 K C -1.585 174.991 176.600 -0.040 0.000 0.936 13 K CA -1.711 54.483 56.287 -0.155 0.000 0.809 13 K CB 1.612 33.950 32.500 -0.269 0.000 1.131 13 K HN 0.247 nan 8.250 nan 0.000 0.427 14 P HA -0.148 nan 4.420 nan 0.000 0.219 14 P C -0.429 176.874 177.300 0.004 0.000 1.146 14 P CA 0.956 64.049 63.100 -0.012 0.000 0.808 14 P CB 0.345 32.034 31.700 -0.018 0.000 0.779 15 A N -1.835 120.986 122.820 0.001 0.000 2.587 15 A HA 0.614 4.934 4.320 -0.001 0.000 0.293 15 A C -1.371 176.236 177.584 0.039 0.000 1.087 15 A CA -0.461 51.589 52.037 0.022 0.000 0.692 15 A CB 1.074 20.083 19.000 0.015 0.000 1.291 15 A HN 0.081 nan 8.150 nan 0.000 0.407 16 c N 1.186 119.821 118.600 0.059 0.000 2.547 16 c HA 0.764 5.334 4.570 -0.001 0.000 0.313 16 c C 0.790 174.923 174.090 0.071 0.000 1.191 16 c CA -0.183 56.196 56.329 0.083 0.000 1.474 16 c CB 1.294 43.875 42.510 0.119 0.000 2.081 16 c HN 1.058 nan 8.230 nan 0.000 0.476 17 T N -0.950 113.646 114.554 0.071 0.000 2.856 17 T HA 0.135 4.484 4.350 -0.001 0.000 0.306 17 T C 0.072 174.819 174.700 0.078 0.000 1.062 17 T CA -0.002 62.136 62.100 0.063 0.000 1.083 17 T CB 0.543 69.446 68.868 0.058 0.000 0.984 17 T HN 0.635 nan 8.240 nan 0.000 0.542 18 D N 1.580 122.023 120.400 0.071 0.000 3.071 18 D HA 0.090 4.730 4.640 -0.001 0.000 0.259 18 D C 0.696 177.052 176.300 0.094 0.000 1.331 18 D CA -0.189 53.859 54.000 0.080 0.000 0.861 18 D CB 0.195 41.028 40.800 0.057 0.000 1.059 18 D HN 0.721 nan 8.370 nan 0.000 0.486 19 E N 0.450 120.716 120.200 0.109 0.000 2.283 19 E HA 0.041 4.391 4.350 -0.001 0.000 0.271 19 E C -1.085 175.640 176.600 0.209 0.000 1.031 19 E CA -0.646 55.831 56.400 0.128 0.000 0.868 19 E CB 1.487 31.246 29.700 0.098 0.000 1.094 19 E HN 0.011 nan 8.360 nan 0.000 0.401 20 Y N 2.179 122.503 120.300 0.040 0.000 2.342 20 Y HA 0.406 4.955 4.550 -0.001 0.000 0.338 20 Y C -0.597 175.330 175.900 0.045 0.000 0.965 20 Y CA -0.746 57.380 58.100 0.043 0.000 1.159 20 Y CB 0.885 39.365 38.460 0.034 0.000 1.157 20 Y HN 0.543 nan 8.280 nan 0.000 0.486 21 R N 7.137 127.496 120.500 -0.235 0.000 3.033 21 R HA 0.208 4.547 4.340 -0.001 0.000 0.236 21 R C -2.959 173.157 176.300 -0.306 0.000 1.774 21 R CA -1.658 54.278 56.100 -0.274 0.000 1.401 21 R CB 0.896 31.153 30.300 -0.073 0.000 1.539 21 R HN 0.447 nan 8.270 nan 0.000 0.618 22 P HA 0.083 nan 4.420 nan 0.000 0.269 22 P C -0.537 176.673 177.300 -0.150 0.000 1.215 22 P CA 0.135 63.034 63.100 -0.335 0.000 0.780 22 P CB 1.040 32.486 31.700 -0.424 0.000 0.898 23 L N 0.599 121.757 121.223 -0.108 0.000 2.388 23 L HA 0.514 4.854 4.340 -0.001 0.000 0.264 23 L C -0.129 176.618 176.870 -0.204 0.000 0.998 23 L CA -0.979 53.725 54.840 -0.227 0.000 0.817 23 L CB 2.161 43.954 42.059 -0.443 0.000 1.338 23 L HN 0.378 nan 8.230 nan 0.000 0.414 24 c N 2.012 120.360 118.600 -0.421 0.000 2.239 24 c HA 0.745 5.315 4.570 -0.001 0.000 0.325 24 c C 0.958 174.871 174.090 -0.296 0.000 1.231 24 c CA -0.362 55.720 56.329 -0.412 0.000 1.652 24 c CB -0.389 41.589 42.510 -0.887 0.000 2.284 24 c HN 0.921 nan 8.230 nan 0.000 0.499 25 G N 3.670 112.519 108.800 0.080 0.000 2.599 25 G HA2 0.352 4.311 3.960 -0.001 0.000 0.264 25 G HA3 0.352 4.311 3.960 -0.001 0.000 0.264 25 G C 0.942 175.901 174.900 0.098 0.000 1.200 25 G CA 0.312 45.557 45.100 0.241 0.000 0.896 25 G HN 1.160 nan 8.290 nan 0.000 0.536 26 S N -0.923 114.838 115.700 0.102 0.000 2.515 26 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 26 S C 1.197 175.833 174.600 0.060 0.000 0.987 26 S CA 1.180 59.413 58.200 0.055 0.000 0.936 26 S CB -0.001 63.222 63.200 0.038 0.000 0.766 26 S HN 0.630 nan 8.310 nan 0.000 0.528 27 D N 0.877 121.333 120.400 0.094 0.000 2.328 27 D HA 0.096 4.736 4.640 -0.001 0.000 0.226 27 D C 0.446 176.781 176.300 0.059 0.000 1.066 27 D CA -0.244 53.802 54.000 0.076 0.000 0.861 27 D CB -1.008 39.851 40.800 0.098 0.000 0.912 27 D HN 0.312 nan 8.370 nan 0.000 0.521 28 N N -0.204 118.531 118.700 0.057 0.000 2.800 28 N HA -0.200 4.539 4.740 -0.001 0.000 0.250 28 N C -0.371 175.145 175.510 0.010 0.000 1.078 28 N CA 0.734 53.803 53.050 0.032 0.000 0.804 28 N CB -0.774 37.729 38.487 0.027 0.000 1.135 28 N HN 0.471 nan 8.380 nan 0.000 0.565 29 K N 1.082 121.488 120.400 0.011 0.000 2.156 29 K HA 0.275 4.595 4.320 -0.001 0.000 0.271 29 K C -0.511 176.018 176.600 -0.118 0.000 0.995 29 K CA -0.183 56.045 56.287 -0.099 0.000 0.890 29 K CB 0.882 33.250 32.500 -0.221 0.000 1.073 29 K HN -0.143 nan 8.250 nan 0.000 0.454 30 T N 4.367 118.846 114.554 -0.126 0.000 2.737 30 T HA 0.139 4.489 4.350 -0.001 0.000 0.296 30 T C -0.802 173.808 174.700 -0.149 0.000 0.922 30 T CA 0.012 62.071 62.100 -0.068 0.000 1.079 30 T CB -0.206 68.664 68.868 0.004 0.000 0.892 30 T HN 0.290 nan 8.240 nan 0.000 0.514 31 Y N 1.449 121.778 120.300 0.048 0.000 2.393 31 Y HA 0.377 4.926 4.550 -0.001 0.000 0.338 31 Y C 1.629 177.572 175.900 0.071 0.000 1.029 31 Y CA -0.699 57.457 58.100 0.093 0.000 1.239 31 Y CB 0.705 39.276 38.460 0.185 0.000 1.170 31 Y HN 0.800 nan 8.280 nan 0.000 0.515 32 G N 2.515 111.456 108.800 0.235 0.000 2.535 32 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.218 32 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.218 32 G C -0.095 174.906 174.900 0.168 0.000 1.122 32 G CA 0.772 46.047 45.100 0.291 0.000 0.769 32 G HN 0.789 nan 8.290 nan 0.000 0.549 33 N N -2.929 115.872 118.700 0.169 0.000 3.521 33 N HA 0.056 4.796 4.740 -0.001 0.000 0.228 33 N C 0.440 176.036 175.510 0.144 0.000 1.328 33 N CA -0.584 52.538 53.050 0.120 0.000 0.907 33 N CB 0.620 39.179 38.487 0.121 0.000 1.487 33 N HN -0.216 nan 8.380 nan 0.000 0.503 34 K N 0.385 120.845 120.400 0.099 0.000 2.044 34 K HA -0.183 4.137 4.320 -0.001 0.000 0.210 34 K C 1.472 178.125 176.600 0.089 0.000 1.049 34 K CA 2.098 58.441 56.287 0.092 0.000 0.927 34 K CB -0.743 31.799 32.500 0.070 0.000 0.713 34 K HN 0.663 nan 8.250 nan 0.000 0.443 35 c N 1.818 120.513 118.600 0.158 0.000 2.413 35 c HA -0.076 4.493 4.570 -0.001 0.000 0.276 35 c C 2.554 176.752 174.090 0.179 0.000 1.236 35 c CA 1.146 57.637 56.329 0.270 0.000 1.735 35 c CB -1.283 41.405 42.510 0.297 0.000 2.031 35 c HN 0.528 nan 8.230 nan 0.000 0.474 36 N N -0.282 118.517 118.700 0.166 0.000 2.058 36 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 36 N C 1.684 177.241 175.510 0.079 0.000 1.037 36 N CA 1.931 55.083 53.050 0.170 0.000 0.848 36 N CB -0.716 37.917 38.487 0.243 0.000 1.021 36 N HN 0.685 nan 8.380 nan 0.000 0.422 37 F N 1.956 121.842 119.950 -0.107 0.000 2.091 37 F HA -0.233 4.294 4.527 0.000 0.000 0.299 37 F C 2.530 178.039 175.800 -0.486 0.000 1.103 37 F CA 1.286 58.993 58.000 -0.489 0.000 1.228 37 F CB -0.515 38.237 39.000 -0.413 0.000 0.984 37 F HN 0.035 nan 8.300 nan 0.000 0.477 38 c N 0.680 118.986 118.600 -0.490 0.000 2.446 38 c HA -0.100 4.469 4.570 -0.001 0.000 0.279 38 c C 2.524 176.317 174.090 -0.494 0.000 1.366 38 c CA 1.005 56.885 56.329 -0.748 0.000 1.763 38 c CB -1.541 40.123 42.510 -1.409 0.000 1.929 38 c HN 0.529 nan 8.230 nan 0.000 0.509 39 N N 1.159 119.718 118.700 -0.236 0.000 2.270 39 N HA -0.024 4.716 4.740 -0.001 0.000 0.181 39 N C 1.812 177.240 175.510 -0.138 0.000 1.016 39 N CA 1.436 54.464 53.050 -0.036 0.000 0.870 39 N CB -0.344 38.200 38.487 0.093 0.000 0.979 39 N HN 0.532 nan 8.380 nan 0.000 0.431 40 A N 0.359 123.018 122.820 -0.267 0.000 1.929 40 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 40 A C 2.429 179.792 177.584 -0.369 0.000 1.176 40 A CA 0.888 52.764 52.037 -0.269 0.000 0.628 40 A CB -0.642 18.188 19.000 -0.283 0.000 0.816 40 A HN 0.074 nan 8.150 nan 0.000 0.444 41 V N -0.242 119.311 119.914 -0.601 0.000 2.332 41 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 41 V C 2.585 178.520 176.094 -0.266 0.000 1.055 41 V CA 2.101 64.095 62.300 -0.509 0.000 1.038 41 V CB -0.706 30.751 31.823 -0.610 0.000 0.651 41 V HN 0.381 nan 8.190 nan 0.000 0.450 42 V N -0.236 119.556 119.914 -0.204 0.000 2.270 42 V HA -0.282 3.837 4.120 -0.001 0.000 0.245 42 V C 2.429 178.479 176.094 -0.073 0.000 1.043 42 V CA 2.299 64.543 62.300 -0.094 0.000 1.014 42 V CB -0.605 31.201 31.823 -0.028 0.000 0.645 42 V HN 0.656 nan 8.190 nan 0.000 0.447 43 E N 0.621 120.776 120.200 -0.075 0.000 2.267 43 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 43 E C 2.009 178.578 176.600 -0.052 0.000 0.998 43 E CA 1.363 57.733 56.400 -0.049 0.000 0.830 43 E CB -0.071 29.608 29.700 -0.036 0.000 0.751 43 E HN 0.738 nan 8.360 nan 0.000 0.491 44 S N 0.014 115.665 115.700 -0.081 0.000 2.575 44 S HA -0.021 4.449 4.470 -0.001 0.000 0.215 44 S C 0.787 175.351 174.600 -0.059 0.000 0.966 44 S CA 0.470 58.629 58.200 -0.068 0.000 0.911 44 S CB 0.076 63.223 63.200 -0.088 0.000 0.780 44 S HN 0.425 nan 8.310 nan 0.000 0.514 45 N N 0.802 119.467 118.700 -0.059 0.000 2.782 45 N HA -0.168 4.571 4.740 -0.001 0.000 0.251 45 N C 0.712 176.192 175.510 -0.049 0.000 1.101 45 N CA 1.468 54.491 53.050 -0.045 0.000 0.764 45 N CB -1.650 36.820 38.487 -0.030 0.000 1.122 45 N HN 1.351 nan 8.380 nan 0.000 0.561 46 G N -3.281 105.476 108.800 -0.071 0.000 2.148 46 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.203 46 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.203 46 G C 0.692 175.554 174.900 -0.063 0.000 0.993 46 G CA 0.751 45.810 45.100 -0.068 0.000 0.661 46 G HN 0.548 nan 8.290 nan 0.000 0.518 47 T N -0.426 114.087 114.554 -0.067 0.000 3.040 47 T HA 0.312 4.662 4.350 -0.001 0.000 0.252 47 T C 0.953 175.622 174.700 -0.053 0.000 1.064 47 T CA 0.666 62.737 62.100 -0.049 0.000 1.110 47 T CB -0.067 68.778 68.868 -0.038 0.000 0.921 47 T HN 0.376 nan 8.240 nan 0.000 0.480 48 L N 3.661 124.828 121.223 -0.093 0.000 2.367 48 L HA 0.453 4.792 4.340 -0.001 0.000 0.275 48 L C 0.365 177.189 176.870 -0.076 0.000 1.129 48 L CA 0.306 55.083 54.840 -0.106 0.000 0.839 48 L CB 0.644 42.556 42.059 -0.245 0.000 1.133 48 L HN 0.186 nan 8.230 nan 0.000 0.453 49 T N 2.273 116.845 114.554 0.031 0.000 2.907 49 T HA 0.552 4.902 4.350 -0.001 0.000 0.290 49 T C -0.559 174.258 174.700 0.194 0.000 1.066 49 T CA -0.965 61.199 62.100 0.105 0.000 1.012 49 T CB 1.086 69.975 68.868 0.035 0.000 1.184 49 T HN 0.554 nan 8.240 nan 0.000 0.522 50 L N 2.122 123.399 121.223 0.090 0.000 2.319 50 L HA 0.505 4.844 4.340 -0.001 0.000 0.280 50 L C 1.545 178.273 176.870 -0.237 0.000 1.099 50 L CA 0.372 55.048 54.840 -0.274 0.000 0.828 50 L CB 1.355 43.076 42.059 -0.562 0.000 1.150 50 L HN 0.964 nan 8.230 nan 0.000 0.442 51 S N 3.443 118.985 115.700 -0.264 0.000 2.404 51 S HA 0.102 4.571 4.470 -0.001 0.000 0.223 51 S C 0.063 174.591 174.600 -0.120 0.000 1.040 51 S CA 1.019 59.127 58.200 -0.154 0.000 0.957 51 S CB -0.204 62.923 63.200 -0.122 0.000 0.826 51 S HN 0.935 nan 8.310 nan 0.000 0.491 52 H N -2.665 116.219 119.070 -0.310 0.000 2.951 52 H HA 0.452 5.008 4.556 -0.001 0.000 0.292 52 H C -1.470 173.601 175.328 -0.428 0.000 1.412 52 H CA -1.279 54.566 56.048 -0.339 0.000 1.206 52 H CB -0.568 29.134 29.762 -0.099 0.000 1.862 52 H HN 0.057 nan 8.280 nan 0.000 0.502 53 F N 1.182 121.165 119.950 0.055 0.000 2.389 53 F HA 0.607 5.134 4.527 0.000 0.000 0.337 53 F C 1.572 177.425 175.800 0.089 0.000 1.112 53 F CA 1.063 59.050 58.000 -0.022 0.000 1.192 53 F CB 0.929 39.898 39.000 -0.053 0.000 1.185 53 F HN 1.181 nan 8.300 nan 0.000 0.552 54 G N 1.710 110.601 108.800 0.152 0.000 2.592 54 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.684 54 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.684 54 G C -1.096 173.842 174.900 0.063 0.000 1.291 54 G CA -1.321 43.842 45.100 0.106 0.000 0.891 54 G HN 0.652 nan 8.290 nan 0.000 0.544 55 K N -0.861 119.587 120.400 0.079 0.000 2.138 55 K HA 0.535 4.854 4.320 -0.001 0.000 0.251 55 K C 0.884 177.571 176.600 0.144 0.000 1.015 55 K CA -0.258 56.073 56.287 0.072 0.000 0.917 55 K CB 0.545 33.098 32.500 0.088 0.000 1.021 55 K HN 0.643 nan 8.250 nan 0.000 0.485 56 c N 0.000 118.641 118.600 0.069 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 56 c CA 0.000 56.391 56.329 0.103 0.000 1.963 56 c CB 0.000 42.528 42.510 0.030 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568