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 2v5p_1_C DATA FIRST_RESID 6 DATA SEQUENCE ETLcGGELVD TLQFVcGDRG FYFSXXXXXX XXXXRGIVEE ccFRScDLAL DATA SEQUENCE LETYcATP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.598 176.600 -0.004 0.000 1.382 6 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 6 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 7 T N 0.514 115.061 114.554 -0.011 0.000 2.837 7 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 7 T C 0.245 174.929 174.700 -0.027 0.000 0.984 7 T CA -0.770 61.320 62.100 -0.017 0.000 1.049 7 T CB 0.725 69.574 68.868 -0.032 0.000 0.947 7 T HN 0.266 nan 8.240 nan 0.000 0.472 8 L N 3.168 124.376 121.223 -0.025 0.000 2.264 8 L HA 0.537 4.877 4.340 -0.000 0.000 0.287 8 L C -0.268 176.578 176.870 -0.039 0.000 1.039 8 L CA -0.729 54.093 54.840 -0.031 0.000 0.829 8 L CB 0.537 42.579 42.059 -0.028 0.000 1.211 8 L HN 0.751 nan 8.230 nan 0.000 0.427 9 c N 1.815 120.389 118.600 -0.044 0.000 2.848 9 c HA 0.917 5.487 4.570 -0.000 0.000 0.317 9 c C 1.095 175.167 174.090 -0.030 0.000 1.260 9 c CA 0.162 56.461 56.329 -0.051 0.000 1.656 9 c CB 1.294 43.751 42.510 -0.089 0.000 2.174 9 c HN 1.084 nan 8.230 nan 0.000 0.479 10 G N 1.543 110.333 108.800 -0.017 0.000 2.550 10 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.277 10 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.277 10 G C 1.030 175.944 174.900 0.023 0.000 1.190 10 G CA 0.459 45.559 45.100 0.000 0.000 0.971 10 G HN 1.672 nan 8.290 nan 0.000 0.559 11 G N -0.406 108.402 108.800 0.014 0.000 2.448 11 G HA2 0.056 4.015 3.960 -0.000 0.000 0.219 11 G HA3 0.056 4.015 3.960 -0.000 0.000 0.219 11 G C 1.452 176.354 174.900 0.004 0.000 1.127 11 G CA 1.631 46.743 45.100 0.020 0.000 0.766 11 G HN 0.804 nan 8.290 nan 0.000 0.552 12 E N -0.303 119.890 120.200 -0.012 0.000 2.110 12 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 12 E C 2.364 178.942 176.600 -0.037 0.000 0.988 12 E CA 0.768 57.150 56.400 -0.029 0.000 0.804 12 E CB -0.134 29.546 29.700 -0.033 0.000 0.745 12 E HN 0.421 nan 8.360 nan 0.000 0.458 13 L N 0.724 121.932 121.223 -0.025 0.000 2.056 13 L HA -0.144 4.195 4.340 -0.000 0.000 0.207 13 L C 2.180 179.004 176.870 -0.076 0.000 1.078 13 L CA 1.361 56.174 54.840 -0.044 0.000 0.749 13 L CB -0.240 41.811 42.059 -0.013 0.000 0.901 13 L HN -0.097 nan 8.230 nan 0.000 0.433 14 V N -0.213 119.700 119.914 -0.003 0.000 2.307 14 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 14 V C 2.253 178.288 176.094 -0.098 0.000 1.045 14 V CA 1.872 64.176 62.300 0.007 0.000 1.024 14 V CB -0.973 30.954 31.823 0.173 0.000 0.651 14 V HN 0.384 nan 8.190 nan 0.000 0.449 15 D N 0.420 120.796 120.400 -0.040 0.000 2.133 15 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 15 D C 2.275 178.543 176.300 -0.053 0.000 0.997 15 D CA 1.969 55.948 54.000 -0.035 0.000 0.840 15 D CB -0.347 40.432 40.800 -0.035 0.000 0.947 15 D HN 0.429 nan 8.370 nan 0.000 0.452 16 T N 0.099 114.608 114.554 -0.075 0.000 2.951 16 T HA 0.002 4.352 4.350 -0.000 0.000 0.268 16 T C 2.108 176.764 174.700 -0.074 0.000 1.073 16 T CA 0.244 62.335 62.100 -0.014 0.000 1.134 16 T CB -0.115 68.739 68.868 -0.023 0.000 0.884 16 T HN 0.104 nan 8.240 nan 0.000 0.479 17 L N 1.360 122.390 121.223 -0.322 0.000 1.994 17 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 17 L C 3.043 179.576 176.870 -0.562 0.000 1.071 17 L CA 1.574 56.033 54.840 -0.636 0.000 0.745 17 L CB -0.535 40.729 42.059 -1.324 0.000 0.892 17 L HN 0.422 nan 8.230 nan 0.000 0.431 18 Q N -1.330 118.193 119.800 -0.461 0.000 2.369 18 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 18 Q C 2.071 178.117 176.000 0.076 0.000 0.963 18 Q CA 1.237 57.044 55.803 0.007 0.000 0.894 18 Q CB -0.491 28.392 28.738 0.243 0.000 0.965 18 Q HN 0.441 nan 8.270 nan 0.000 0.475 19 F N 1.411 121.307 119.950 -0.089 0.000 2.259 19 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 19 F C 1.637 177.410 175.800 -0.045 0.000 1.088 19 F CA 0.714 58.682 58.000 -0.052 0.000 1.358 19 F CB 0.120 39.085 39.000 -0.058 0.000 1.040 19 F HN -0.096 nan 8.300 nan 0.000 0.505 20 V N -1.048 118.758 119.914 -0.181 0.000 2.426 20 V HA -0.211 3.909 4.120 -0.000 0.000 0.242 20 V C 2.341 178.345 176.094 -0.149 0.000 1.036 20 V CA 1.633 63.792 62.300 -0.235 0.000 1.044 20 V CB -0.646 31.104 31.823 -0.121 0.000 0.688 20 V HN 0.467 nan 8.190 nan 0.000 0.462 21 c N -0.623 117.940 118.600 -0.061 0.000 2.823 21 c HA 0.561 5.131 4.570 -0.000 0.000 0.284 21 c C 2.165 176.276 174.090 0.036 0.000 1.358 21 c CA 0.407 56.746 56.329 0.018 0.000 1.697 21 c CB -0.854 41.733 42.510 0.129 0.000 2.137 21 c HN 0.781 nan 8.230 nan 0.000 0.564 22 G N 1.379 110.245 108.800 0.109 0.000 2.557 22 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.292 22 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.292 22 G C 0.362 175.305 174.900 0.071 0.000 1.162 22 G CA 1.118 46.276 45.100 0.098 0.000 0.964 22 G HN 0.402 nan 8.290 nan 0.000 0.541 23 D N 0.761 121.180 120.400 0.032 0.000 2.123 23 D HA -0.018 4.621 4.640 -0.000 0.000 0.196 23 D C 2.634 178.933 176.300 -0.001 0.000 0.992 23 D CA 1.668 55.676 54.000 0.013 0.000 0.833 23 D CB -0.142 40.661 40.800 0.006 0.000 0.954 23 D HN 0.505 nan 8.370 nan 0.000 0.455 24 R N 0.001 120.502 120.500 0.000 0.000 2.091 24 R HA 0.140 4.479 4.340 -0.000 0.000 0.238 24 R C 1.209 177.480 176.300 -0.049 0.000 1.136 24 R CA 1.040 57.132 56.100 -0.012 0.000 0.959 24 R CB -0.387 29.911 30.300 -0.002 0.000 0.856 24 R HN 0.255 nan 8.270 nan 0.000 0.437 25 G N -0.019 108.767 108.800 -0.024 0.000 2.663 25 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 25 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 25 G C -0.800 174.051 174.900 -0.083 0.000 1.288 25 G CA -0.424 44.605 45.100 -0.118 0.000 0.836 25 G HN 0.301 nan 8.290 nan 0.000 0.584 26 F N -1.582 118.213 119.950 -0.259 0.000 2.591 26 F HA 0.850 5.377 4.527 -0.000 0.000 0.309 26 F C -0.819 174.836 175.800 -0.241 0.000 1.098 26 F CA -1.984 55.881 58.000 -0.225 0.000 0.937 26 F CB 0.951 39.886 39.000 -0.107 0.000 1.250 26 F HN 0.607 nan 8.300 nan 0.000 0.447 27 Y N 1.124 121.576 120.300 0.253 0.000 2.568 27 Y HA 0.564 5.114 4.550 -0.000 0.000 0.327 27 Y C 0.060 176.119 175.900 0.264 0.000 1.163 27 Y CA -1.213 57.046 58.100 0.264 0.000 1.219 27 Y CB 1.140 39.732 38.460 0.221 0.000 1.308 27 Y HN 0.674 nan 8.280 nan 0.000 0.503 28 F N -0.951 119.202 119.950 0.337 0.000 2.682 28 F HA 0.263 4.790 4.527 -0.000 0.000 0.308 28 F C 0.522 176.426 175.800 0.174 0.000 1.093 28 F CA 0.035 58.129 58.000 0.156 0.000 1.244 28 F CB 0.555 39.623 39.000 0.114 0.000 1.052 28 F HN 0.265 nan 8.300 nan 0.000 0.573 41 G N 0.251 109.109 108.800 0.096 0.000 2.552 41 G HA2 0.421 4.381 3.960 -0.000 0.000 0.318 41 G HA3 0.421 4.381 3.960 -0.000 0.000 0.318 41 G C 0.546 175.471 174.900 0.042 0.000 1.240 41 G CA -0.662 44.519 45.100 0.134 0.000 1.002 41 G HN 0.613 nan 8.290 nan 0.000 0.493 42 I N -0.116 120.284 120.570 -0.284 0.000 2.315 42 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 42 I C 2.483 178.501 176.117 -0.165 0.000 1.117 42 I CA 1.008 61.928 61.300 -0.635 0.000 1.404 42 I CB 0.066 37.254 38.000 -1.352 0.000 1.071 42 I HN 0.212 nan 8.210 nan 0.000 0.419 43 V N 0.816 120.752 119.914 0.035 0.000 2.332 43 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 43 V C 2.267 178.630 176.094 0.449 0.000 1.055 43 V CA 2.176 64.622 62.300 0.244 0.000 1.038 43 V CB -1.023 31.034 31.823 0.391 0.000 0.651 43 V HN 0.469 nan 8.190 nan 0.000 0.450 44 E N -0.491 119.867 120.200 0.263 0.000 2.265 44 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 44 E C 2.163 178.850 176.600 0.146 0.000 0.996 44 E CA 1.164 57.600 56.400 0.061 0.000 0.832 44 E CB 0.042 29.607 29.700 -0.226 0.000 0.756 44 E HN 0.704 nan 8.360 nan 0.000 0.491 45 E N -1.267 119.010 120.200 0.129 0.000 2.290 45 E HA 0.005 4.355 4.350 -0.000 0.000 0.197 45 E C 1.273 177.930 176.600 0.096 0.000 0.948 45 E CA 0.336 56.800 56.400 0.106 0.000 0.895 45 E CB 0.490 30.262 29.700 0.119 0.000 0.865 45 E HN 0.170 nan 8.360 nan 0.000 0.486 46 c N -0.959 117.687 118.600 0.077 0.000 3.364 46 c HA 0.291 4.861 4.570 -0.000 0.000 0.340 46 c C 2.130 176.240 174.090 0.033 0.000 1.336 46 c CA -0.627 55.725 56.329 0.038 0.000 1.778 46 c CB -0.489 42.016 42.510 -0.009 0.000 2.398 46 c HN 0.608 nan 8.230 nan 0.000 0.667 47 c N -0.485 118.155 118.600 0.066 0.000 2.378 47 c HA 0.323 4.893 4.570 -0.000 0.000 0.389 47 c C 2.222 176.282 174.090 -0.051 0.000 1.394 47 c CA 0.374 56.695 56.329 -0.013 0.000 2.275 47 c CB -1.314 41.163 42.510 -0.055 0.000 2.567 47 c HN 0.510 nan 8.230 nan 0.000 0.556 48 F N 1.686 121.642 119.950 0.009 0.000 2.293 48 F HA 0.156 4.683 4.527 -0.000 0.000 0.300 48 F C 2.114 177.920 175.800 0.010 0.000 1.086 48 F CA 1.127 59.134 58.000 0.012 0.000 1.375 48 F CB -0.054 38.956 39.000 0.017 0.000 1.045 48 F HN 0.220 nan 8.300 nan 0.000 0.516 49 R N -1.274 119.335 120.500 0.181 0.000 3.474 49 R HA 0.499 4.838 4.340 -0.000 0.000 0.224 49 R C -0.646 175.691 176.300 0.063 0.000 1.554 49 R CA -0.384 55.777 56.100 0.103 0.000 0.952 49 R CB 0.849 31.207 30.300 0.098 0.000 1.691 49 R HN -0.049 nan 8.270 nan 0.000 0.512 50 S N -0.234 115.496 115.700 0.050 0.000 2.548 50 S HA 0.724 5.194 4.470 -0.000 0.000 0.286 50 S C -0.524 174.098 174.600 0.037 0.000 1.098 50 S CA -0.813 57.407 58.200 0.034 0.000 0.930 50 S CB 1.486 64.700 63.200 0.024 0.000 1.070 50 S HN 0.795 nan 8.310 nan 0.000 0.480 51 c N 0.731 119.350 118.600 0.031 0.000 3.241 51 c HA 0.865 5.435 4.570 -0.000 0.000 0.312 51 c C -0.613 173.492 174.090 0.026 0.000 1.350 51 c CA -0.750 55.600 56.329 0.035 0.000 1.415 51 c CB 1.020 43.559 42.510 0.050 0.000 1.770 51 c HN 1.032 nan 8.230 nan 0.000 0.466 52 D N 1.058 121.474 120.400 0.027 0.000 2.451 52 D HA 0.236 4.876 4.640 -0.000 0.000 0.259 52 D C 0.908 177.222 176.300 0.023 0.000 1.201 52 D CA -0.826 53.187 54.000 0.021 0.000 1.028 52 D CB 0.561 41.371 40.800 0.018 0.000 1.095 52 D HN 0.663 nan 8.370 nan 0.000 0.539 53 L N -0.142 121.092 121.223 0.019 0.000 2.362 53 L HA -0.054 4.285 4.340 -0.000 0.000 0.219 53 L C 2.470 179.348 176.870 0.014 0.000 1.134 53 L CA 1.147 55.997 54.840 0.017 0.000 0.807 53 L CB -0.461 41.609 42.059 0.019 0.000 0.927 53 L HN 0.554 nan 8.230 nan 0.000 0.447 54 A N 0.007 122.836 122.820 0.014 0.000 1.897 54 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 54 A C 2.141 179.739 177.584 0.022 0.000 1.181 54 A CA 1.035 53.079 52.037 0.011 0.000 0.620 54 A CB -0.529 18.474 19.000 0.006 0.000 0.821 54 A HN 0.345 nan 8.150 nan 0.000 0.443 55 L N -0.789 120.457 121.223 0.038 0.000 2.551 55 L HA -0.048 4.292 4.340 -0.000 0.000 0.228 55 L C 2.182 179.135 176.870 0.139 0.000 1.153 55 L CA 0.198 55.079 54.840 0.069 0.000 0.851 55 L CB -0.085 42.019 42.059 0.075 0.000 0.959 55 L HN 0.391 nan 8.230 nan 0.000 0.451 56 L N -0.786 120.494 121.223 0.094 0.000 2.253 56 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 56 L C 2.240 179.169 176.870 0.099 0.000 1.078 56 L CA 1.324 56.221 54.840 0.095 0.000 0.805 56 L CB -0.085 41.982 42.059 0.014 0.000 0.963 56 L HN 0.125 nan 8.230 nan 0.000 0.459 57 E N -1.365 118.864 120.200 0.047 0.000 2.482 57 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 57 E C 1.333 177.949 176.600 0.027 0.000 1.047 57 E CA 0.862 57.278 56.400 0.027 0.000 0.869 57 E CB 0.213 29.909 29.700 -0.006 0.000 0.836 57 E HN 0.492 nan 8.360 nan 0.000 0.520 58 T N -0.273 114.290 114.554 0.014 0.000 2.915 58 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 58 T C 0.918 175.537 174.700 -0.134 0.000 1.071 58 T CA 0.861 62.911 62.100 -0.084 0.000 1.132 58 T CB -0.210 68.560 68.868 -0.162 0.000 0.878 58 T HN 0.296 nan 8.240 nan 0.000 0.479 59 Y N 0.524 120.839 120.300 0.026 0.000 2.490 59 Y HA 0.249 4.799 4.550 -0.000 0.000 0.281 59 Y C 1.279 177.233 175.900 0.089 0.000 1.174 59 Y CA -1.262 56.874 58.100 0.061 0.000 1.295 59 Y CB -0.382 38.081 38.460 0.005 0.000 1.062 59 Y HN 0.137 nan 8.280 nan 0.000 0.522 60 c N 1.815 120.511 118.600 0.160 0.000 2.648 60 c HA 0.470 5.040 4.570 -0.000 0.000 0.419 60 c C 1.210 175.354 174.090 0.090 0.000 1.352 60 c CA -1.223 55.171 56.329 0.109 0.000 1.816 60 c CB -1.018 41.525 42.510 0.054 0.000 2.598 60 c HN 0.500 nan 8.230 nan 0.000 0.598 61 A N 3.415 126.242 122.820 0.012 0.000 2.466 61 A HA 0.398 4.718 4.320 -0.000 0.000 0.238 61 A C 0.683 178.304 177.584 0.061 0.000 1.074 61 A CA 0.187 52.236 52.037 0.020 0.000 0.774 61 A CB 0.107 18.969 19.000 -0.229 0.000 1.015 61 A HN 0.919 nan 8.150 nan 0.000 0.498 62 T N 2.885 117.504 114.554 0.108 0.000 2.888 62 T HA 0.399 4.749 4.350 -0.000 0.000 0.301 62 T C -1.245 173.479 174.700 0.040 0.000 1.001 62 T CA -1.050 61.090 62.100 0.067 0.000 1.147 62 T CB -0.331 68.580 68.868 0.072 0.000 0.931 62 T HN 0.633 nan 8.240 nan 0.000 0.541 63 P HA 0.000 nan 4.420 nan 0.000 0.216 63 P CA 0.000 63.108 63.100 0.014 0.000 0.800 63 P CB 0.000 31.704 31.700 0.006 0.000 0.726