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 1y77_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.579 177.584 -0.008 0.000 1.274 25 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 25 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 26 T N -0.251 114.299 114.554 -0.008 0.000 0.541 26 T HA 0.008 4.358 4.350 -0.000 0.000 0.774 26 T C -0.024 174.664 174.700 -0.019 0.000 0.992 26 T CA 1.396 63.488 62.100 -0.013 0.000 4.077 26 T CB -0.609 68.249 68.868 -0.018 0.000 2.303 26 T HN 2.204 nan 8.240 nan 0.000 0.398 27 L N -1.976 119.230 121.223 -0.027 0.000 2.834 27 L HA 0.799 5.139 4.340 -0.000 0.000 0.277 27 L C -0.316 176.513 176.870 -0.069 0.000 0.944 27 L CA -1.141 53.675 54.840 -0.040 0.000 1.065 27 L CB 1.059 43.110 42.059 -0.013 0.000 1.623 27 L HN 0.600 nan 8.230 nan 0.000 0.347 28 K N -1.348 119.003 120.400 -0.080 0.000 2.938 28 K HA 0.335 4.655 4.320 -0.000 0.000 0.266 28 K C -0.379 176.292 176.600 0.119 0.000 2.385 28 K CA 0.071 56.276 56.287 -0.137 0.000 1.352 28 K CB 0.203 32.370 32.500 -0.555 0.000 2.647 28 K HN 0.595 nan 8.250 nan 0.000 0.385 29 Y N 0.951 121.257 120.300 0.009 0.000 2.593 29 Y HA 0.633 5.183 4.550 -0.000 0.000 0.330 29 Y C 0.672 176.579 175.900 0.010 0.000 1.223 29 Y CA -1.293 56.813 58.100 0.010 0.000 1.350 29 Y CB 1.244 39.710 38.460 0.011 0.000 1.499 29 Y HN -0.019 nan 8.280 nan 0.000 0.554 30 I N 0.073 120.762 120.570 0.198 0.000 2.918 30 I HA 0.157 4.327 4.170 -0.000 0.000 0.301 30 I C -1.307 174.857 176.117 0.079 0.000 1.312 30 I CA -0.793 60.570 61.300 0.105 0.000 1.007 30 I CB 2.292 40.334 38.000 0.070 0.000 1.281 30 I HN 0.561 nan 8.210 nan 0.000 0.440 31 C N 3.134 122.472 119.300 0.063 0.000 2.585 31 C HA 0.491 4.951 4.460 -0.000 0.000 0.406 31 C C 1.703 176.712 174.990 0.031 0.000 1.312 31 C CA 0.020 59.071 59.018 0.056 0.000 1.924 31 C CB 0.392 28.165 27.740 0.056 0.000 2.578 31 C HN 0.931 nan 8.230 nan 0.000 0.580 32 A N 3.557 126.388 122.820 0.018 0.000 2.209 32 A HA 0.023 4.343 4.320 -0.000 0.000 0.212 32 A C 1.645 179.210 177.584 -0.030 0.000 1.158 32 A CA 1.539 53.570 52.037 -0.009 0.000 0.742 32 A CB -0.158 18.830 19.000 -0.021 0.000 0.790 32 A HN 0.983 nan 8.150 nan 0.000 0.472 33 E N -1.922 118.260 120.200 -0.030 0.000 2.940 33 E HA 0.027 4.377 4.350 -0.000 0.000 0.203 33 E C 1.107 177.701 176.600 -0.010 0.000 0.995 33 E CA 0.482 56.854 56.400 -0.046 0.000 1.396 33 E CB 0.075 29.705 29.700 -0.118 0.000 1.310 33 E HN 0.618 nan 8.360 nan 0.000 0.613 34 C N 2.612 121.922 119.300 0.016 0.000 2.305 34 C HA 0.313 4.773 4.460 -0.000 0.000 0.361 34 C C 0.898 175.905 174.990 0.028 0.000 1.312 34 C CA -1.052 57.984 59.018 0.029 0.000 1.705 34 C CB -2.217 25.554 27.740 0.051 0.000 1.882 34 C HN 0.227 nan 8.230 nan 0.000 0.587 35 S N 1.534 117.247 115.700 0.021 0.000 4.001 35 S HA 0.025 4.495 4.470 -0.000 0.000 0.457 35 S C 0.210 174.826 174.600 0.027 0.000 0.787 35 S CA 0.958 59.172 58.200 0.024 0.000 1.758 35 S CB -1.298 61.911 63.200 0.016 0.000 1.159 35 S HN 1.437 nan 8.310 nan 0.000 0.562 36 S N 1.761 117.481 115.700 0.034 0.000 2.775 36 S HA 0.419 4.889 4.470 -0.000 0.000 0.277 36 S C -0.539 174.081 174.600 0.033 0.000 1.156 36 S CA -1.300 56.917 58.200 0.029 0.000 1.081 36 S CB 0.804 64.021 63.200 0.028 0.000 1.054 36 S HN 0.634 nan 8.310 nan 0.000 0.482 37 K N 2.110 122.526 120.400 0.027 0.000 2.427 37 K HA -0.117 4.203 4.320 -0.000 0.000 0.262 37 K C 0.318 176.928 176.600 0.017 0.000 1.094 37 K CA 0.080 56.381 56.287 0.023 0.000 1.184 37 K CB 0.060 32.565 32.500 0.008 0.000 0.796 37 K HN 0.588 nan 8.250 nan 0.000 0.491 38 L N 2.469 123.707 121.223 0.025 0.000 2.985 38 L HA 0.249 4.589 4.340 -0.000 0.000 0.177 38 L C 0.037 176.878 176.870 -0.048 0.000 1.387 38 L CA 1.244 56.092 54.840 0.014 0.000 0.982 38 L CB -0.070 42.028 42.059 0.064 0.000 1.376 38 L HN 0.851 nan 8.230 nan 0.000 0.603 39 S N -1.826 113.801 115.700 -0.122 0.000 3.218 39 S HA 0.032 4.502 4.470 -0.000 0.000 0.840 39 S C -0.729 173.750 174.600 -0.202 0.000 1.043 39 S CA 0.304 58.326 58.200 -0.298 0.000 1.212 39 S CB -1.081 61.994 63.200 -0.209 0.000 0.842 39 S HN 0.704 nan 8.310 nan 0.000 0.264 40 L N 1.136 122.203 121.223 -0.261 0.000 2.697 40 L HA 0.683 5.023 4.340 -0.000 0.000 0.311 40 L C -0.201 176.617 176.870 -0.086 0.000 0.742 40 L CA -0.231 54.545 54.840 -0.106 0.000 1.131 40 L CB 0.774 42.829 42.059 -0.007 0.000 1.701 40 L HN 1.429 nan 8.230 nan 0.000 0.339 41 S N -1.393 114.303 115.700 -0.007 0.000 2.862 41 S HA 0.479 4.949 4.470 -0.000 0.000 0.300 41 S C -1.262 173.361 174.600 0.039 0.000 1.240 41 S CA -1.111 57.099 58.200 0.016 0.000 1.025 41 S CB 1.211 64.407 63.200 -0.005 0.000 1.340 41 S HN 0.497 nan 8.310 nan 0.000 0.544 42 R N 1.182 121.701 120.500 0.030 0.000 2.638 42 R HA 0.365 4.705 4.340 -0.000 0.000 0.268 42 R C 0.428 176.742 176.300 0.024 0.000 1.006 42 R CA 1.119 57.237 56.100 0.029 0.000 1.088 42 R CB -0.570 29.743 30.300 0.020 0.000 0.950 42 R HN 0.809 nan 8.270 nan 0.000 0.419 43 T N -0.072 114.497 114.554 0.025 0.000 8.547 43 T HA -0.190 4.160 4.350 -0.000 0.000 0.354 43 T C 0.275 174.987 174.700 0.020 0.000 1.814 43 T CA 1.696 63.808 62.100 0.020 0.000 2.663 43 T CB -0.887 67.990 68.868 0.014 0.000 2.776 43 T HN 0.737 nan 8.240 nan 0.000 1.256 44 D N 1.337 121.752 120.400 0.026 0.000 2.344 44 D HA 0.431 5.071 4.640 -0.000 0.000 0.242 44 D C 1.405 177.724 176.300 0.032 0.000 1.159 44 D CA 0.887 54.902 54.000 0.026 0.000 0.859 44 D CB -0.360 40.455 40.800 0.026 0.000 0.925 44 D HN 0.888 nan 8.370 nan 0.000 0.510 45 A N -0.547 122.291 122.820 0.030 0.000 5.949 45 A HA -0.286 4.034 4.320 -0.000 0.000 0.275 45 A C 0.353 177.962 177.584 0.043 0.000 2.055 45 A CA 0.789 52.843 52.037 0.028 0.000 0.713 45 A CB -0.645 18.367 19.000 0.020 0.000 1.146 45 A HN 0.309 nan 8.150 nan 0.000 0.370 46 V N 0.425 120.362 119.914 0.038 0.000 3.076 46 V HA 0.362 4.482 4.120 -0.000 0.000 0.374 46 V C 0.273 176.393 176.094 0.044 0.000 1.303 46 V CA 0.214 62.544 62.300 0.051 0.000 1.602 46 V CB 0.095 31.937 31.823 0.031 0.000 1.167 46 V HN 0.796 nan 8.190 nan 0.000 0.596 47 R N -0.204 120.322 120.500 0.043 0.000 3.006 47 R HA 0.790 5.130 4.340 -0.000 0.000 0.235 47 R C -0.772 175.556 176.300 0.047 0.000 1.362 47 R CA -0.470 55.651 56.100 0.034 0.000 1.067 47 R CB 1.992 32.300 30.300 0.014 0.000 1.396 47 R HN 0.469 nan 8.270 nan 0.000 0.504 48 C N 0.324 119.647 119.300 0.038 0.000 2.771 48 C HA 0.438 4.898 4.460 -0.000 0.000 0.333 48 C C -0.780 174.227 174.990 0.028 0.000 1.267 48 C CA -0.844 58.201 59.018 0.045 0.000 1.721 48 C CB 1.315 29.091 27.740 0.060 0.000 2.222 48 C HN 0.527 nan 8.230 nan 0.000 0.485 49 K N 3.227 123.644 120.400 0.028 0.000 2.166 49 K HA 0.251 4.571 4.320 -0.000 0.000 0.273 49 K C 0.223 176.833 176.600 0.017 0.000 1.095 49 K CA 1.010 57.307 56.287 0.018 0.000 0.985 49 K CB -0.032 32.478 32.500 0.017 0.000 1.172 49 K HN 0.906 nan 8.250 nan 0.000 0.401 50 D N 0.202 120.608 120.400 0.009 0.000 3.869 50 D HA -0.212 4.428 4.640 -0.000 0.000 0.203 50 D C -0.769 175.527 176.300 -0.007 0.000 0.836 50 D CA 1.117 55.118 54.000 0.003 0.000 2.154 50 D CB -1.044 39.764 40.800 0.013 0.000 1.178 50 D HN 0.538 nan 8.370 nan 0.000 0.512 51 C N 2.615 121.928 119.300 0.020 0.000 2.698 51 C HA 0.519 4.979 4.460 -0.000 0.000 0.394 51 C C 2.235 177.208 174.990 -0.027 0.000 1.358 51 C CA 0.402 59.438 59.018 0.029 0.000 1.428 51 C CB -0.963 26.881 27.740 0.173 0.000 2.259 51 C HN 0.517 nan 8.230 nan 0.000 0.614 52 G N 2.408 111.118 108.800 -0.149 0.000 2.491 52 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 52 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 52 G C 0.743 175.601 174.900 -0.070 0.000 1.180 52 G CA 0.221 45.249 45.100 -0.120 0.000 0.774 52 G HN 0.915 nan 8.290 nan 0.000 0.562 53 H N 1.229 120.303 119.070 0.007 0.000 1.448 53 H HA -0.116 4.440 4.556 0.000 0.000 0.327 53 H C 0.563 175.894 175.328 0.004 0.000 0.748 53 H CA 0.796 56.846 56.048 0.005 0.000 1.109 53 H CB -0.636 29.129 29.762 0.005 0.000 1.437 53 H HN 0.459 nan 8.280 nan 0.000 0.238 54 R N 3.145 123.691 120.500 0.077 0.000 4.828 54 R HA 0.036 4.376 4.340 -0.000 0.000 0.167 54 R C 1.659 177.982 176.300 0.038 0.000 2.071 54 R CA 0.159 56.286 56.100 0.046 0.000 1.630 54 R CB -0.409 29.904 30.300 0.022 0.000 1.359 54 R HN 0.575 nan 8.270 nan 0.000 0.834 55 I N -2.268 118.330 120.570 0.047 0.000 3.325 55 I HA 0.149 4.319 4.170 -0.000 0.000 0.237 55 I C 0.336 176.443 176.117 -0.016 0.000 1.068 55 I CA -0.413 60.895 61.300 0.013 0.000 1.511 55 I CB -0.264 37.746 38.000 0.016 0.000 1.409 55 I HN 0.115 nan 8.210 nan 0.000 0.464 56 L N 2.473 123.696 121.223 -0.001 0.000 2.912 56 L HA -0.156 4.184 4.340 -0.000 0.000 0.582 56 L C -0.009 176.814 176.870 -0.078 0.000 1.001 56 L CA -0.194 54.634 54.840 -0.020 0.000 1.305 56 L CB -0.990 41.048 42.059 -0.036 0.000 1.620 56 L HN 0.383 nan 8.230 nan 0.000 0.785 57 L N 2.980 124.183 121.223 -0.032 0.000 2.867 57 L HA 0.323 4.663 4.340 -0.000 0.000 0.158 57 L C 1.343 178.187 176.870 -0.045 0.000 1.387 57 L CA -0.059 54.756 54.840 -0.040 0.000 1.696 57 L CB 0.127 42.185 42.059 -0.002 0.000 2.480 57 L HN 0.668 nan 8.230 nan 0.000 0.522 58 K N -0.850 119.563 120.400 0.021 0.000 2.582 58 K HA 0.306 4.626 4.320 -0.000 0.000 0.204 58 K C -0.375 176.304 176.600 0.131 0.000 1.221 58 K CA 0.449 56.803 56.287 0.111 0.000 1.048 58 K CB 1.003 33.535 32.500 0.053 0.000 1.011 58 K HN 0.653 nan 8.250 nan 0.000 0.597 59 A N 1.444 124.314 122.820 0.084 0.000 3.424 59 A HA -0.250 4.070 4.320 -0.000 0.000 0.648 59 A C -0.060 177.560 177.584 0.059 0.000 0.793 59 A CA 0.809 52.886 52.037 0.066 0.000 0.762 59 A CB -0.544 18.497 19.000 0.070 0.000 3.582 59 A HN 0.574 nan 8.150 nan 0.000 0.543 60 R N -0.471 120.057 120.500 0.046 0.000 2.995 60 R HA 0.391 4.731 4.340 -0.000 0.000 0.287 60 R C 0.153 176.479 176.300 0.044 0.000 1.168 60 R CA 0.916 57.043 56.100 0.044 0.000 1.183 60 R CB 0.086 30.410 30.300 0.039 0.000 1.157 60 R HN 0.886 nan 8.270 nan 0.000 0.577 61 T N 1.275 115.854 114.554 0.042 0.000 2.855 61 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 61 T C 0.489 175.208 174.700 0.033 0.000 1.007 61 T CA -0.835 61.287 62.100 0.036 0.000 1.009 61 T CB 1.866 70.755 68.868 0.035 0.000 0.983 61 T HN 0.408 nan 8.240 nan 0.000 0.455 62 K N 1.617 122.033 120.400 0.026 0.000 1.991 62 K HA -0.074 4.246 4.320 -0.000 0.000 0.212 62 K C 0.892 177.508 176.600 0.026 0.000 1.049 62 K CA 0.998 57.299 56.287 0.023 0.000 0.932 62 K CB -0.243 32.267 32.500 0.016 0.000 0.717 62 K HN 0.633 nan 8.250 nan 0.000 0.441 63 R N 2.675 123.189 120.500 0.024 0.000 2.584 63 R HA -0.090 4.250 4.340 -0.000 0.000 0.315 63 R C -0.593 175.728 176.300 0.036 0.000 0.863 63 R CA 0.008 56.123 56.100 0.025 0.000 1.139 63 R CB -0.822 29.489 30.300 0.019 0.000 0.880 63 R HN 0.051 nan 8.270 nan 0.000 0.413 64 L N 3.362 124.608 121.223 0.039 0.000 2.514 64 L HA 0.076 4.416 4.340 -0.000 0.000 0.280 64 L C 0.581 177.494 176.870 0.071 0.000 1.223 64 L CA -0.474 54.400 54.840 0.057 0.000 0.864 64 L CB 0.155 42.245 42.059 0.051 0.000 1.118 64 L HN 0.537 nan 8.230 nan 0.000 0.494 65 V N 0.489 120.478 119.914 0.125 0.000 2.547 65 V HA 0.501 4.621 4.120 -0.000 0.000 0.299 65 V C -0.317 175.912 176.094 0.224 0.000 1.040 65 V CA -0.848 61.535 62.300 0.140 0.000 0.913 65 V CB 1.488 33.445 31.823 0.224 0.000 0.992 65 V HN 0.867 nan 8.190 nan 0.000 0.449 66 Q N 1.726 121.574 119.800 0.081 0.000 2.266 66 Q HA 0.711 5.051 4.340 -0.000 0.000 0.261 66 Q C -1.975 174.063 176.000 0.062 0.000 0.985 66 Q CA -0.578 55.314 55.803 0.149 0.000 0.873 66 Q CB 1.972 30.737 28.738 0.044 0.000 1.306 66 Q HN 0.752 nan 8.270 nan 0.000 0.447 67 F N 0.344 120.295 119.950 0.002 0.000 2.613 67 F HA 0.321 4.848 4.527 -0.000 0.000 0.314 67 F C -0.553 175.248 175.800 0.001 0.000 1.075 67 F CA -0.965 57.035 58.000 0.001 0.000 0.945 67 F CB 1.730 40.730 39.000 0.001 0.000 1.310 67 F HN 0.493 nan 8.300 nan 0.000 0.467 68 E N 0.270 120.586 120.200 0.194 0.000 2.338 68 E HA 0.485 4.835 4.350 -0.000 0.000 0.272 68 E C -0.027 176.645 176.600 0.119 0.000 1.029 68 E CA -0.197 56.268 56.400 0.108 0.000 0.872 68 E CB 1.066 30.807 29.700 0.068 0.000 1.015 68 E HN 0.646 nan 8.360 nan 0.000 0.417 69 A N 3.415 126.280 122.820 0.074 0.000 2.251 69 A HA 0.083 4.403 4.320 -0.000 0.000 0.209 69 A C 0.363 177.971 177.584 0.040 0.000 1.187 69 A CA 0.272 52.342 52.037 0.054 0.000 0.823 69 A CB -0.029 18.993 19.000 0.038 0.000 0.846 69 A HN 0.407 nan 8.150 nan 0.000 0.486 70 R N 0.000 120.526 120.500 0.043 0.000 2.786 70 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 70 R CA 0.000 56.119 56.100 0.031 0.000 0.921 70 R CB 0.000 30.315 30.300 0.025 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535