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 4mon_1_A DATA FIRST_RESID 2 DATA SEQUENCE REIKGYEYQL YVYASDKLFR ADISEDYKTR GRKLLRFNGP VPPP 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.001 0.000 0.893 2 R CA 0.000 56.109 56.100 0.016 0.000 0.921 2 R CB 0.000 30.322 30.300 0.037 0.000 0.687 3 E N 0.300 120.491 120.200 -0.015 0.000 2.717 3 E HA 0.168 4.519 4.350 0.000 0.000 0.204 3 E C 0.275 176.831 176.600 -0.074 0.000 0.911 3 E CA 0.121 56.498 56.400 -0.039 0.000 1.370 3 E CB 0.262 29.932 29.700 -0.049 0.000 1.315 3 E HN 0.506 nan 8.360 nan 0.000 0.643 4 I N 3.511 124.000 120.570 -0.134 0.000 2.769 4 I HA -0.104 4.066 4.170 0.000 0.000 0.285 4 I C 1.058 177.054 176.117 -0.202 0.000 1.173 4 I CA 0.503 61.640 61.300 -0.273 0.000 1.389 4 I CB 0.364 38.023 38.000 -0.567 0.000 1.404 4 I HN 0.015 nan 8.210 nan 0.000 0.544 5 K N 5.804 126.099 120.400 -0.175 0.000 2.005 5 K HA 0.211 4.531 4.320 0.000 0.000 0.206 5 K C 0.841 177.386 176.600 -0.091 0.000 1.044 5 K CA 0.927 57.163 56.287 -0.084 0.000 0.942 5 K CB 0.057 32.512 32.500 -0.075 0.000 0.727 5 K HN 0.863 nan 8.250 nan 0.000 0.439 6 G N -1.602 107.038 108.800 -0.267 0.000 2.494 6 G HA2 0.413 4.373 3.960 0.000 0.000 0.308 6 G HA3 0.413 4.373 3.960 0.000 0.000 0.308 6 G C -1.725 172.829 174.900 -0.577 0.000 1.263 6 G CA -0.714 44.185 45.100 -0.335 0.000 0.840 6 G HN 0.051 nan 8.290 nan 0.000 0.479 7 Y N -0.613 119.688 120.300 0.001 0.000 2.693 7 Y HA 0.808 5.358 4.550 -0.000 0.000 0.331 7 Y C 0.025 175.825 175.900 -0.166 0.000 1.092 7 Y CA -0.861 57.159 58.100 -0.134 0.000 1.131 7 Y CB 2.296 40.640 38.460 -0.193 0.000 1.318 7 Y HN 0.426 nan 8.280 nan 0.000 0.510 8 E N 0.416 120.512 120.200 -0.173 0.000 2.343 8 E HA 0.272 4.622 4.350 0.000 0.000 0.288 8 E C -2.154 174.231 176.600 -0.359 0.000 0.907 8 E CA -0.595 55.710 56.400 -0.159 0.000 0.792 8 E CB 1.698 31.366 29.700 -0.053 0.000 1.275 8 E HN 0.482 nan 8.360 nan 0.000 0.402 9 Y N 1.121 121.462 120.300 0.068 0.000 2.360 9 Y HA 0.310 4.860 4.550 0.000 0.000 0.337 9 Y C 0.322 176.236 175.900 0.023 0.000 1.039 9 Y CA -0.689 57.437 58.100 0.043 0.000 1.109 9 Y CB 1.528 40.009 38.460 0.035 0.000 1.201 9 Y HN 0.248 nan 8.280 nan 0.000 0.458 10 Q N 4.197 124.080 119.800 0.138 0.000 2.700 10 Q HA 0.340 4.680 4.340 0.000 0.000 0.249 10 Q C -0.948 175.091 176.000 0.066 0.000 1.033 10 Q CA -0.550 55.285 55.803 0.054 0.000 0.804 10 Q CB 0.961 29.716 28.738 0.028 0.000 1.164 10 Q HN 0.470 nan 8.270 nan 0.000 0.500 11 L N 0.286 121.538 121.223 0.048 0.000 2.567 11 L HA 0.443 4.783 4.340 0.000 0.000 0.238 11 L C -0.129 176.728 176.870 -0.022 0.000 1.168 11 L CA -0.516 54.375 54.840 0.084 0.000 0.817 11 L CB -0.420 41.685 42.059 0.076 0.000 1.409 11 L HN 0.384 nan 8.230 nan 0.000 0.502 12 Y N -0.603 119.701 120.300 0.008 0.000 2.329 12 Y HA 0.511 5.061 4.550 -0.000 0.000 0.328 12 Y C -0.465 175.460 175.900 0.042 0.000 0.992 12 Y CA -0.694 57.403 58.100 -0.004 0.000 1.151 12 Y CB 1.978 40.447 38.460 0.014 0.000 1.150 12 Y HN 0.098 nan 8.280 nan 0.000 0.450 13 V N 4.175 124.166 119.914 0.129 0.000 2.409 13 V HA 0.308 4.428 4.120 0.000 0.000 0.291 13 V C -0.958 175.306 176.094 0.283 0.000 1.020 13 V CA -1.261 61.155 62.300 0.193 0.000 0.848 13 V CB 1.085 32.986 31.823 0.130 0.000 0.990 13 V HN 0.526 nan 8.190 nan 0.000 0.430 14 Y N 3.098 123.506 120.300 0.179 0.000 2.404 14 Y HA 0.639 5.189 4.550 0.000 0.000 0.344 14 Y C 0.548 176.598 175.900 0.249 0.000 0.995 14 Y CA 0.034 58.243 58.100 0.183 0.000 1.201 14 Y CB 1.412 39.933 38.460 0.102 0.000 1.151 14 Y HN 0.797 nan 8.280 nan 0.000 0.517 15 A N 2.026 125.162 122.820 0.526 0.000 2.398 15 A HA 0.582 4.902 4.320 0.000 0.000 0.301 15 A C 0.234 178.077 177.584 0.431 0.000 1.041 15 A CA -0.610 51.669 52.037 0.403 0.000 0.711 15 A CB 0.810 19.956 19.000 0.242 0.000 1.240 15 A HN 0.749 nan 8.150 nan 0.000 0.420 16 S N 1.420 117.274 115.700 0.256 0.000 3.614 16 S HA -0.188 4.282 4.470 0.000 0.000 0.360 16 S C 0.216 174.957 174.600 0.236 0.000 1.023 16 S CA 1.505 59.836 58.200 0.218 0.000 1.114 16 S CB -1.654 61.675 63.200 0.216 0.000 0.907 16 S HN 1.246 nan 8.310 nan 0.000 0.470 17 D N -0.574 119.975 120.400 0.247 0.000 2.860 17 D HA -0.194 4.446 4.640 0.000 0.000 0.229 17 D C 0.003 176.396 176.300 0.154 0.000 1.169 17 D CA 1.894 56.045 54.000 0.251 0.000 0.737 17 D CB -0.419 40.477 40.800 0.160 0.000 1.080 17 D HN 0.688 nan 8.370 nan 0.000 0.424 18 K N -0.203 120.221 120.400 0.039 0.000 2.371 18 K HA 0.512 4.832 4.320 0.000 0.000 0.251 18 K C -1.057 175.041 176.600 -0.837 0.000 0.934 18 K CA -1.162 54.893 56.287 -0.386 0.000 0.798 18 K CB 2.091 34.361 32.500 -0.383 0.000 1.204 18 K HN -0.130 nan 8.250 nan 0.000 0.427 19 L N 4.146 124.780 121.223 -0.981 0.000 2.278 19 L HA 0.440 4.780 4.340 0.000 0.000 0.287 19 L C -1.339 175.058 176.870 -0.789 0.000 1.072 19 L CA -0.037 54.281 54.840 -0.869 0.000 0.819 19 L CB -0.549 41.097 42.059 -0.690 0.000 1.176 19 L HN 0.496 nan 8.230 nan 0.000 0.435 20 F N 3.911 123.728 119.950 -0.222 0.000 2.557 20 F HA 0.719 5.246 4.527 -0.000 0.000 0.336 20 F C 0.187 175.721 175.800 -0.443 0.000 1.058 20 F CA -1.013 56.804 58.000 -0.304 0.000 0.988 20 F CB 1.144 39.921 39.000 -0.372 0.000 1.275 20 F HN 0.381 nan 8.300 nan 0.000 0.488 21 R N 1.198 121.480 120.500 -0.364 0.000 2.500 21 R HA 0.797 5.137 4.340 0.000 0.000 0.299 21 R C -1.891 174.126 176.300 -0.471 0.000 1.038 21 R CA -0.435 55.371 56.100 -0.490 0.000 0.903 21 R CB 0.963 30.899 30.300 -0.606 0.000 1.177 21 R HN 0.810 nan 8.270 nan 0.000 0.455 22 A N 2.527 125.079 122.820 -0.447 0.000 2.299 22 A HA 0.753 5.073 4.320 0.000 0.000 0.332 22 A C -1.241 176.290 177.584 -0.087 0.000 1.131 22 A CA -0.686 51.184 52.037 -0.278 0.000 0.844 22 A CB 1.053 19.926 19.000 -0.210 0.000 1.251 22 A HN 0.754 nan 8.150 nan 0.000 0.486 23 D N 0.662 121.068 120.400 0.011 0.000 2.575 23 D HA 0.505 5.145 4.640 0.000 0.000 0.250 23 D C -1.191 175.172 176.300 0.104 0.000 1.279 23 D CA 0.177 54.209 54.000 0.053 0.000 0.925 23 D CB 1.253 42.072 40.800 0.032 0.000 1.261 23 D HN 0.282 nan 8.370 nan 0.000 0.567 24 I N 1.175 121.838 120.570 0.155 0.000 2.336 24 I HA 0.273 4.443 4.170 0.000 0.000 0.292 24 I C 0.683 176.934 176.117 0.224 0.000 0.991 24 I CA -0.354 61.056 61.300 0.184 0.000 1.227 24 I CB 1.664 39.782 38.000 0.197 0.000 1.366 24 I HN 0.139 nan 8.210 nan 0.000 0.466 25 S N 5.324 121.123 115.700 0.164 0.000 2.616 25 S HA 0.523 4.993 4.470 0.000 0.000 0.277 25 S C -0.524 174.199 174.600 0.204 0.000 1.234 25 S CA -0.379 57.912 58.200 0.151 0.000 1.028 25 S CB 0.789 64.046 63.200 0.094 0.000 0.988 25 S HN 0.692 nan 8.310 nan 0.000 0.522 26 E N 2.508 122.848 120.200 0.233 0.000 2.294 26 E HA 0.164 4.514 4.350 0.000 0.000 0.272 26 E C -1.802 174.941 176.600 0.239 0.000 0.896 26 E CA -0.670 55.899 56.400 0.282 0.000 0.802 26 E CB 1.080 31.065 29.700 0.474 0.000 1.267 26 E HN 0.600 nan 8.360 nan 0.000 0.406 27 D N 3.263 123.762 120.400 0.166 0.000 2.417 27 D HA -0.069 4.571 4.640 0.000 0.000 0.250 27 D C 0.114 176.507 176.300 0.155 0.000 1.166 27 D CA 0.168 54.239 54.000 0.118 0.000 0.881 27 D CB 0.564 41.406 40.800 0.071 0.000 1.164 27 D HN 0.555 nan 8.370 nan 0.000 0.467 28 Y N 3.767 124.049 120.300 -0.029 0.000 2.619 28 Y HA -0.019 4.531 4.550 0.000 0.000 0.308 28 Y C 0.992 176.908 175.900 0.026 0.000 1.192 28 Y CA 1.035 59.117 58.100 -0.031 0.000 1.319 28 Y CB 0.219 38.549 38.460 -0.217 0.000 1.030 28 Y HN 0.366 nan 8.280 nan 0.000 0.517 29 K N -2.264 118.061 120.400 -0.124 0.000 2.485 29 K HA 0.058 4.378 4.320 0.000 0.000 0.200 29 K C 1.851 178.392 176.600 -0.099 0.000 1.344 29 K CA 0.902 57.082 56.287 -0.178 0.000 0.948 29 K CB 0.128 32.578 32.500 -0.083 0.000 1.454 29 K HN 0.150 nan 8.250 nan 0.000 0.502 30 T N -1.069 113.465 114.554 -0.034 0.000 3.081 30 T HA 0.085 4.435 4.350 0.000 0.000 0.250 30 T C 0.903 175.607 174.700 0.006 0.000 1.100 30 T CA 0.192 62.284 62.100 -0.014 0.000 1.038 30 T CB 0.082 68.951 68.868 0.003 0.000 0.962 30 T HN 0.167 nan 8.240 nan 0.000 0.516 31 R N 0.145 120.662 120.500 0.028 0.000 3.863 31 R HA -0.111 4.229 4.340 0.000 0.000 0.313 31 R C 0.453 176.797 176.300 0.073 0.000 1.202 31 R CA 0.716 56.860 56.100 0.074 0.000 0.852 31 R CB -1.892 28.438 30.300 0.049 0.000 1.292 31 R HN 0.721 nan 8.270 nan 0.000 0.519 32 G N -0.000 108.836 108.800 0.062 0.000 2.528 32 G HA2 0.643 4.603 3.960 0.000 0.000 0.289 32 G HA3 0.643 4.603 3.960 0.000 0.000 0.289 32 G C -0.620 174.326 174.900 0.078 0.000 1.192 32 G CA -0.297 44.835 45.100 0.053 0.000 0.921 32 G HN 0.315 nan 8.290 nan 0.000 0.512 33 R N -0.189 120.351 120.500 0.067 0.000 2.710 33 R HA 0.509 4.849 4.340 0.000 0.000 0.270 33 R C -1.284 175.055 176.300 0.065 0.000 1.021 33 R CA -0.958 55.194 56.100 0.085 0.000 0.889 33 R CB 1.539 31.902 30.300 0.105 0.000 1.243 33 R HN 0.473 nan 8.270 nan 0.000 0.464 34 K N 0.282 120.726 120.400 0.074 0.000 2.450 34 K HA 0.517 4.837 4.320 0.000 0.000 0.248 34 K C -0.464 176.179 176.600 0.070 0.000 1.056 34 K CA -0.932 55.390 56.287 0.058 0.000 0.974 34 K CB 0.562 33.093 32.500 0.051 0.000 1.334 34 K HN 0.351 nan 8.250 nan 0.000 0.516 35 L N 2.113 123.373 121.223 0.062 0.000 2.556 35 L HA 0.275 4.615 4.340 0.000 0.000 0.243 35 L C -0.220 176.701 176.870 0.086 0.000 1.331 35 L CA -0.105 54.787 54.840 0.087 0.000 0.927 35 L CB -0.025 42.084 42.059 0.082 0.000 1.219 35 L HN 0.567 nan 8.230 nan 0.000 0.490 36 L N 1.649 122.921 121.223 0.083 0.000 2.034 36 L HA -0.115 4.225 4.340 0.000 0.000 0.217 36 L C 1.661 178.576 176.870 0.074 0.000 1.077 36 L CA 2.175 57.056 54.840 0.068 0.000 0.769 36 L CB -0.626 41.470 42.059 0.063 0.000 0.890 36 L HN 0.848 nan 8.230 nan 0.000 0.435 37 R N -3.557 117.004 120.500 0.101 0.000 2.781 37 R HA 0.443 4.783 4.340 0.000 0.000 0.268 37 R C -1.769 174.659 176.300 0.213 0.000 1.047 37 R CA -0.718 55.453 56.100 0.118 0.000 0.925 37 R CB 1.274 31.612 30.300 0.063 0.000 1.246 37 R HN -0.168 nan 8.270 nan 0.000 0.456 38 F N 0.044 119.991 119.950 -0.005 0.000 2.656 38 F HA 0.427 4.954 4.527 -0.000 0.000 0.326 38 F C -1.602 174.214 175.800 0.026 0.000 1.109 38 F CA -0.207 57.793 58.000 0.000 0.000 1.086 38 F CB 2.013 40.997 39.000 -0.026 0.000 1.324 38 F HN 0.831 nan 8.300 nan 0.000 0.511 39 N N 1.623 120.357 118.700 0.056 0.000 3.278 39 N HA 0.919 5.659 4.740 0.000 0.000 0.307 39 N C -0.611 174.993 175.510 0.157 0.000 1.551 39 N CA -0.432 52.691 53.050 0.121 0.000 0.794 39 N CB 2.211 40.710 38.487 0.021 0.000 1.770 39 N HN 0.970 nan 8.380 nan 0.000 0.612 40 G N -0.203 108.651 108.800 0.090 0.000 2.434 40 G HA2 -0.021 3.939 3.960 0.000 0.000 0.671 40 G HA3 -0.021 3.939 3.960 0.000 0.000 0.671 40 G C -2.974 171.939 174.900 0.021 0.000 1.280 40 G CA -1.192 43.902 45.100 -0.009 0.000 0.975 40 G HN 0.483 nan 8.290 nan 0.000 0.510 41 P HA 0.518 nan 4.420 nan 0.000 0.271 41 P C 0.371 177.554 177.300 -0.195 0.000 1.216 41 P CA -0.275 62.627 63.100 -0.331 0.000 0.776 41 P CB 1.194 32.676 31.700 -0.362 0.000 0.881 42 V N 0.177 119.968 119.914 -0.206 0.000 3.234 42 V HA 0.797 4.917 4.120 0.000 0.000 0.317 42 V C -2.350 173.685 176.094 -0.099 0.000 1.147 42 V CA -2.313 59.925 62.300 -0.103 0.000 1.037 42 V CB 1.134 32.925 31.823 -0.054 0.000 1.148 42 V HN 0.446 nan 8.190 nan 0.000 0.455 43 P HA 0.531 nan 4.420 nan 0.000 0.283 43 P C -2.973 174.320 177.300 -0.012 0.000 1.278 43 P CA -2.140 60.937 63.100 -0.038 0.000 0.834 43 P CB 0.171 31.860 31.700 -0.019 0.000 1.150 44 P HA 0.126 nan 4.420 nan 0.000 0.265 44 P C -1.960 175.288 177.300 -0.086 0.000 1.187 44 P CA -0.472 62.608 63.100 -0.033 0.000 0.766 44 P CB -0.981 30.730 31.700 0.019 0.000 0.820 45 P HA 0.000 nan 4.420 nan 0.000 0.000 45 P CA 0.000 62.945 63.100 -0.258 0.000 0.000 45 P CB 0.000 31.293 31.700 -0.679 0.000 0.000