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 2dsp_1_I DATA FIRST_RESID 2 DATA SEQUENCE PETLcGAELV DALQFVcGDR GFYFNKPTXX XXXXXXXXQT GIVDEccFRS DATA SEQUENCE cDLRRLEMYc APLKPAK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 3 E N 0.186 120.380 120.200 -0.010 0.000 2.407 3 E HA 0.614 4.967 4.350 0.005 0.000 0.279 3 E C -0.992 175.591 176.600 -0.028 0.000 1.012 3 E CA -0.828 55.560 56.400 -0.021 0.000 0.800 3 E CB 1.794 31.481 29.700 -0.022 0.000 1.276 3 E HN 0.002 nan 8.360 nan 0.000 0.452 4 T N -0.636 113.891 114.554 -0.045 0.000 2.888 4 T HA 0.803 5.156 4.350 0.005 0.000 0.288 4 T C -0.512 174.140 174.700 -0.080 0.000 1.063 4 T CA -0.947 61.114 62.100 -0.066 0.000 1.010 4 T CB 1.026 69.839 68.868 -0.092 0.000 1.214 4 T HN 0.454 nan 8.240 nan 0.000 0.533 5 L N -0.136 121.026 121.223 -0.101 0.000 2.513 5 L HA 0.683 5.026 4.340 0.005 0.000 0.261 5 L C -1.042 175.754 176.870 -0.124 0.000 0.945 5 L CA -0.797 53.982 54.840 -0.102 0.000 0.848 5 L CB 2.401 44.408 42.059 -0.087 0.000 1.334 5 L HN 0.870 nan 8.230 nan 0.000 0.407 6 c N 0.811 119.341 118.600 -0.117 0.000 2.971 6 c HA 0.916 5.489 4.570 0.005 0.000 0.310 6 c C 1.096 175.150 174.090 -0.059 0.000 1.285 6 c CA 0.095 56.352 56.329 -0.120 0.000 1.593 6 c CB 1.172 43.572 42.510 -0.183 0.000 2.076 6 c HN 1.141 nan 8.230 nan 0.000 0.472 7 G N 1.405 110.193 108.800 -0.020 0.000 2.614 7 G HA2 -0.047 3.916 3.960 0.005 0.000 0.303 7 G HA3 -0.047 3.916 3.960 0.005 0.000 0.303 7 G C 1.184 176.102 174.900 0.031 0.000 1.270 7 G CA 0.806 45.915 45.100 0.016 0.000 0.988 7 G HN 1.834 nan 8.290 nan 0.000 0.551 8 A N -0.945 121.888 122.820 0.020 0.000 1.940 8 A HA -0.011 4.313 4.320 0.005 0.000 0.219 8 A C 2.210 179.788 177.584 -0.011 0.000 1.176 8 A CA 2.479 54.528 52.037 0.019 0.000 0.631 8 A CB -0.555 18.452 19.000 0.011 0.000 0.814 8 A HN 0.776 nan 8.150 nan 0.000 0.446 9 E N -0.910 119.271 120.200 -0.032 0.000 2.051 9 E HA -0.190 4.163 4.350 0.005 0.000 0.192 9 E C 1.988 178.545 176.600 -0.071 0.000 0.991 9 E CA 1.251 57.618 56.400 -0.055 0.000 0.799 9 E CB -0.265 29.399 29.700 -0.060 0.000 0.748 9 E HN 0.531 nan 8.360 nan 0.000 0.449 10 L N 0.813 121.994 121.223 -0.070 0.000 1.989 10 L HA -0.177 4.167 4.340 0.005 0.000 0.211 10 L C 2.284 179.048 176.870 -0.177 0.000 1.071 10 L CA 1.488 56.264 54.840 -0.107 0.000 0.749 10 L CB -0.633 41.382 42.059 -0.074 0.000 0.890 10 L HN -0.063 nan 8.230 nan 0.000 0.431 11 V N 0.324 120.172 119.914 -0.109 0.000 2.231 11 V HA -0.361 3.762 4.120 0.005 0.000 0.248 11 V C 2.366 178.359 176.094 -0.168 0.000 1.054 11 V CA 2.235 64.446 62.300 -0.148 0.000 1.015 11 V CB -0.828 31.062 31.823 0.112 0.000 0.638 11 V HN 0.518 nan 8.190 nan 0.000 0.444 12 D N 0.076 120.434 120.400 -0.071 0.000 2.149 12 D HA -0.151 4.492 4.640 0.005 0.000 0.198 12 D C 2.153 178.425 176.300 -0.047 0.000 0.990 12 D CA 1.666 55.639 54.000 -0.046 0.000 0.839 12 D CB -0.355 40.415 40.800 -0.049 0.000 0.948 12 D HN 0.484 nan 8.370 nan 0.000 0.460 13 A N 0.401 123.171 122.820 -0.084 0.000 1.930 13 A HA -0.083 4.241 4.320 0.005 0.000 0.217 13 A C 2.388 179.927 177.584 -0.075 0.000 1.175 13 A CA 0.727 52.745 52.037 -0.033 0.000 0.627 13 A CB -0.668 18.294 19.000 -0.062 0.000 0.815 13 A HN 0.184 nan 8.150 nan 0.000 0.443 14 L N -0.415 120.628 121.223 -0.300 0.000 2.017 14 L HA -0.259 4.084 4.340 0.005 0.000 0.208 14 L C 2.956 179.640 176.870 -0.311 0.000 1.073 14 L CA 1.679 56.206 54.840 -0.523 0.000 0.745 14 L CB -0.580 40.669 42.059 -1.352 0.000 0.894 14 L HN 0.499 nan 8.230 nan 0.000 0.432 15 Q N -1.002 118.688 119.800 -0.185 0.000 2.170 15 Q HA -0.245 4.098 4.340 0.005 0.000 0.203 15 Q C 2.122 178.175 176.000 0.088 0.000 0.976 15 Q CA 1.698 57.542 55.803 0.067 0.000 0.858 15 Q CB -0.340 28.480 28.738 0.136 0.000 0.907 15 Q HN 0.446 nan 8.270 nan 0.000 0.433 16 F N 1.021 120.931 119.950 -0.068 0.000 2.187 16 F HA -0.095 4.429 4.527 -0.006 0.000 0.295 16 F C 1.943 177.716 175.800 -0.045 0.000 1.091 16 F CA 0.750 58.721 58.000 -0.048 0.000 1.308 16 F CB -0.004 38.964 39.000 -0.053 0.000 1.030 16 F HN -0.231 nan 8.300 nan 0.000 0.487 17 V N -0.926 118.898 119.914 -0.149 0.000 2.488 17 V HA -0.252 3.871 4.120 0.005 0.000 0.246 17 V C 2.440 178.431 176.094 -0.171 0.000 1.046 17 V CA 1.733 63.894 62.300 -0.231 0.000 1.053 17 V CB -0.808 30.960 31.823 -0.092 0.000 0.679 17 V HN 0.516 nan 8.190 nan 0.000 0.458 18 c N -0.278 118.265 118.600 -0.096 0.000 2.464 18 c HA 0.435 5.008 4.570 0.005 0.000 0.278 18 c C 1.814 175.873 174.090 -0.052 0.000 1.375 18 c CA 0.117 56.416 56.329 -0.049 0.000 1.761 18 c CB -1.331 41.191 42.510 0.019 0.000 1.944 18 c HN 0.812 nan 8.230 nan 0.000 0.509 19 G N 1.292 110.058 108.800 -0.056 0.000 2.601 19 G HA2 -0.296 3.667 3.960 0.005 0.000 0.261 19 G HA3 -0.296 3.667 3.960 0.005 0.000 0.261 19 G C 0.256 175.152 174.900 -0.007 0.000 1.289 19 G CA 0.538 45.614 45.100 -0.040 0.000 0.920 19 G HN 0.283 nan 8.290 nan 0.000 0.571 20 D N 0.106 120.498 120.400 -0.013 0.000 2.239 20 D HA -0.099 4.544 4.640 0.005 0.000 0.202 20 D C 2.561 178.847 176.300 -0.024 0.000 0.993 20 D CA 1.403 55.397 54.000 -0.011 0.000 0.874 20 D CB -0.183 40.609 40.800 -0.014 0.000 0.922 20 D HN 0.504 nan 8.370 nan 0.000 0.464 21 R N 0.059 120.539 120.500 -0.033 0.000 2.133 21 R HA -0.012 4.331 4.340 0.005 0.000 0.247 21 R C 1.491 177.740 176.300 -0.086 0.000 1.151 21 R CA 1.098 57.165 56.100 -0.055 0.000 0.971 21 R CB -0.423 29.844 30.300 -0.055 0.000 0.866 21 R HN 0.271 nan 8.270 nan 0.000 0.447 22 G N -0.658 108.115 108.800 -0.045 0.000 2.750 22 G HA2 -0.237 3.727 3.960 0.005 0.000 0.228 22 G HA3 -0.237 3.727 3.960 0.005 0.000 0.228 22 G C -0.288 174.571 174.900 -0.068 0.000 1.367 22 G CA -0.083 44.979 45.100 -0.063 0.000 0.871 22 G HN 0.386 nan 8.290 nan 0.000 0.560 23 F N -2.948 116.820 119.950 -0.304 0.000 2.685 23 F HA 0.820 5.355 4.527 0.012 0.000 0.315 23 F C -0.924 174.640 175.800 -0.394 0.000 1.126 23 F CA -2.222 55.564 58.000 -0.357 0.000 0.950 23 F CB 0.958 39.825 39.000 -0.222 0.000 1.360 23 F HN 0.639 nan 8.300 nan 0.000 0.469 24 Y N 0.733 121.125 120.300 0.153 0.000 2.409 24 Y HA 0.460 5.013 4.550 0.005 0.000 0.339 24 Y C 0.294 176.359 175.900 0.275 0.000 1.033 24 Y CA -0.834 57.333 58.100 0.111 0.000 1.094 24 Y CB 1.708 40.266 38.460 0.163 0.000 1.210 24 Y HN 0.637 nan 8.280 nan 0.000 0.456 25 F N 0.997 121.207 119.950 0.433 0.000 2.407 25 F HA -0.035 4.496 4.527 0.006 0.000 0.299 25 F C 0.017 176.027 175.800 0.350 0.000 1.097 25 F CA 0.815 59.021 58.000 0.344 0.000 1.422 25 F CB 0.131 39.264 39.000 0.222 0.000 1.067 25 F HN 0.495 nan 8.300 nan 0.000 0.539 26 N N -0.657 118.359 118.700 0.527 0.000 2.336 26 N HA 0.366 5.109 4.740 0.005 0.000 0.290 26 N C -1.553 174.076 175.510 0.199 0.000 1.058 26 N CA -1.029 52.249 53.050 0.379 0.000 0.865 26 N CB 1.745 40.367 38.487 0.226 0.000 1.581 26 N HN -0.112 nan 8.380 nan 0.000 0.480 27 K N -0.013 120.447 120.400 0.101 0.000 2.427 27 K HA 0.669 4.992 4.320 0.005 0.000 0.252 27 K C -3.143 173.401 176.600 -0.094 0.000 0.931 27 K CA -1.961 54.255 56.287 -0.118 0.000 0.793 27 K CB 1.670 34.025 32.500 -0.242 0.000 1.211 27 K HN 0.135 nan 8.250 nan 0.000 0.426 28 P HA -0.008 nan 4.420 nan 0.000 0.269 28 P C -0.302 176.960 177.300 -0.064 0.000 1.209 28 P CA -0.287 62.770 63.100 -0.071 0.000 0.776 28 P CB 0.575 32.227 31.700 -0.079 0.000 0.876 41 T N -1.250 113.365 114.554 0.103 0.000 2.909 41 T HA 0.776 5.129 4.350 0.005 0.000 0.286 41 T C 0.542 175.425 174.700 0.305 0.000 1.002 41 T CA -0.360 61.848 62.100 0.179 0.000 1.074 41 T CB 1.716 70.703 68.868 0.199 0.000 0.984 41 T HN 0.585 nan 8.240 nan 0.000 0.495 42 G N 1.135 110.100 108.800 0.275 0.000 2.415 42 G HA2 0.511 4.474 3.960 0.005 0.000 0.327 42 G HA3 0.511 4.474 3.960 0.005 0.000 0.327 42 G C 0.477 175.443 174.900 0.110 0.000 1.182 42 G CA -0.896 44.363 45.100 0.265 0.000 0.924 42 G HN 0.784 nan 8.290 nan 0.000 0.470 43 I N 3.089 123.553 120.570 -0.176 0.000 2.454 43 I HA -0.119 4.054 4.170 0.005 0.000 0.254 43 I C 2.305 178.335 176.117 -0.145 0.000 1.156 43 I CA 1.239 62.185 61.300 -0.589 0.000 1.433 43 I CB 0.226 37.685 38.000 -0.903 0.000 1.082 43 I HN 0.274 nan 8.210 nan 0.000 0.432 44 V N 0.618 120.565 119.914 0.055 0.000 2.270 44 V HA -0.248 3.875 4.120 0.005 0.000 0.245 44 V C 2.213 178.435 176.094 0.213 0.000 1.043 44 V CA 2.046 64.421 62.300 0.124 0.000 1.014 44 V CB -0.957 30.979 31.823 0.187 0.000 0.645 44 V HN 0.352 nan 8.190 nan 0.000 0.447 45 D N 0.136 120.676 120.400 0.234 0.000 2.149 45 D HA -0.205 4.438 4.640 0.005 0.000 0.194 45 D C 2.199 178.632 176.300 0.222 0.000 1.001 45 D CA 1.725 55.880 54.000 0.258 0.000 0.849 45 D CB -0.105 40.774 40.800 0.131 0.000 0.939 45 D HN 0.602 nan 8.370 nan 0.000 0.449 46 E N -0.945 119.330 120.200 0.124 0.000 2.140 46 E HA 0.009 4.362 4.350 0.005 0.000 0.191 46 E C 2.008 178.635 176.600 0.044 0.000 0.973 46 E CA 0.301 56.754 56.400 0.087 0.000 0.829 46 E CB 0.199 29.950 29.700 0.085 0.000 0.781 46 E HN 0.207 nan 8.360 nan 0.000 0.466 47 c N -0.304 118.291 118.600 -0.008 0.000 2.558 47 c HA 0.100 4.673 4.570 0.005 0.000 0.288 47 c C 2.763 176.806 174.090 -0.079 0.000 1.338 47 c CA -0.310 55.990 56.329 -0.049 0.000 1.760 47 c CB -0.397 42.054 42.510 -0.098 0.000 2.159 47 c HN 0.623 nan 8.230 nan 0.000 0.518 48 c N -0.355 118.177 118.600 -0.113 0.000 2.519 48 c HA 0.154 4.727 4.570 0.005 0.000 0.281 48 c C 2.222 176.056 174.090 -0.426 0.000 1.331 48 c CA 0.853 56.991 56.329 -0.318 0.000 1.725 48 c CB -1.262 40.968 42.510 -0.465 0.000 2.079 48 c HN 0.564 nan 8.230 nan 0.000 0.496 49 F N 0.667 120.616 119.950 -0.002 0.000 2.559 49 F HA 0.320 4.851 4.527 0.007 0.000 0.286 49 F C 2.540 178.343 175.800 0.004 0.000 1.108 49 F CA 1.087 59.088 58.000 0.002 0.000 1.436 49 F CB -0.651 38.352 39.000 0.006 0.000 1.130 49 F HN 0.214 nan 8.300 nan 0.000 0.584 50 R N 0.202 120.802 120.500 0.166 0.000 1.855 50 R HA 0.600 4.943 4.340 0.005 0.000 0.168 50 R C 0.513 176.846 176.300 0.054 0.000 1.791 50 R CA 0.826 56.987 56.100 0.102 0.000 1.428 50 R CB -0.890 29.466 30.300 0.094 0.000 1.037 50 R HN 0.115 nan 8.270 nan 0.000 0.483 51 S N -2.238 113.486 115.700 0.040 0.000 2.535 51 S HA 0.493 4.966 4.470 0.005 0.000 0.272 51 S C -1.732 172.876 174.600 0.014 0.000 1.149 51 S CA -0.189 58.024 58.200 0.021 0.000 0.888 51 S CB 1.303 64.519 63.200 0.026 0.000 1.110 51 S HN 0.955 nan 8.310 nan 0.000 0.463 52 c N 4.136 122.736 118.600 -0.000 0.000 2.547 52 c HA 0.945 5.518 4.570 0.005 0.000 0.313 52 c C -1.663 172.426 174.090 -0.002 0.000 1.191 52 c CA -0.069 56.255 56.329 -0.008 0.000 1.474 52 c CB 0.752 43.242 42.510 -0.034 0.000 2.081 52 c HN 1.060 nan 8.230 nan 0.000 0.476 53 D N 3.192 123.595 120.400 0.006 0.000 2.643 53 D HA 0.228 4.872 4.640 0.005 0.000 0.283 53 D C 0.445 176.753 176.300 0.013 0.000 1.242 53 D CA -0.783 53.222 54.000 0.009 0.000 0.863 53 D CB 0.538 41.347 40.800 0.015 0.000 1.382 53 D HN 0.351 nan 8.370 nan 0.000 0.444 54 L N -0.222 121.009 121.223 0.014 0.000 2.046 54 L HA -0.134 4.210 4.340 0.005 0.000 0.208 54 L C 2.597 179.479 176.870 0.019 0.000 1.077 54 L CA 1.211 56.059 54.840 0.014 0.000 0.747 54 L CB -0.396 41.671 42.059 0.012 0.000 0.896 54 L HN 0.477 nan 8.230 nan 0.000 0.432 55 R N 1.030 121.545 120.500 0.024 0.000 2.105 55 R HA -0.233 4.110 4.340 0.005 0.000 0.239 55 R C 2.153 178.489 176.300 0.060 0.000 1.135 55 R CA 1.948 58.067 56.100 0.033 0.000 0.967 55 R CB -0.553 29.763 30.300 0.028 0.000 0.861 55 R HN 0.207 nan 8.270 nan 0.000 0.442 56 R N 0.866 121.408 120.500 0.071 0.000 2.066 56 R HA 0.049 4.392 4.340 0.005 0.000 0.232 56 R C 2.586 178.991 176.300 0.174 0.000 1.131 56 R CA 1.565 57.740 56.100 0.125 0.000 0.955 56 R CB -0.660 29.696 30.300 0.092 0.000 0.851 56 R HN 0.343 nan 8.270 nan 0.000 0.432 57 L N 0.264 121.534 121.223 0.079 0.000 2.042 57 L HA -0.172 4.171 4.340 0.005 0.000 0.210 57 L C 2.382 179.309 176.870 0.094 0.000 1.076 57 L CA 1.841 56.708 54.840 0.045 0.000 0.749 57 L CB -0.580 41.463 42.059 -0.027 0.000 0.893 57 L HN 0.361 nan 8.230 nan 0.000 0.432 58 E N -0.119 120.119 120.200 0.064 0.000 2.118 58 E HA -0.257 4.097 4.350 0.005 0.000 0.195 58 E C 2.285 178.927 176.600 0.071 0.000 0.992 58 E CA 1.326 57.754 56.400 0.045 0.000 0.804 58 E CB -0.134 29.577 29.700 0.019 0.000 0.741 58 E HN 0.484 nan 8.360 nan 0.000 0.458 59 M N -0.621 119.040 119.600 0.103 0.000 2.267 59 M HA -0.186 4.297 4.480 0.005 0.000 0.263 59 M C 1.120 177.409 176.300 -0.018 0.000 1.063 59 M CA 1.352 56.675 55.300 0.038 0.000 1.090 59 M CB -0.037 32.576 32.600 0.022 0.000 1.392 59 M HN 0.159 nan 8.290 nan 0.000 0.422 60 Y N -1.165 119.176 120.300 0.067 0.000 2.457 60 Y HA 0.121 4.672 4.550 0.003 0.000 0.263 60 Y C 1.161 177.111 175.900 0.084 0.000 1.164 60 Y CA -0.791 57.382 58.100 0.122 0.000 1.274 60 Y CB -0.093 38.434 38.460 0.110 0.000 1.097 60 Y HN 0.097 nan 8.280 nan 0.000 0.523 61 c N 1.985 120.661 118.600 0.128 0.000 2.642 61 c HA 0.395 4.968 4.570 0.005 0.000 0.420 61 c C 1.185 175.216 174.090 -0.099 0.000 1.349 61 c CA -1.159 55.180 56.329 0.017 0.000 1.821 61 c CB -0.977 41.535 42.510 0.002 0.000 2.637 61 c HN 0.488 nan 8.230 nan 0.000 0.605 62 A N 6.884 129.515 122.820 -0.315 0.000 2.440 62 A HA 0.520 4.843 4.320 0.005 0.000 0.251 62 A C -1.678 175.838 177.584 -0.112 0.000 1.089 62 A CA -0.731 51.055 52.037 -0.419 0.000 0.779 62 A CB -0.178 18.423 19.000 -0.664 0.000 1.022 62 A HN 0.770 nan 8.150 nan 0.000 0.492 63 P HA 0.287 nan 4.420 nan 0.000 0.274 63 P C -0.617 176.682 177.300 -0.002 0.000 1.231 63 P CA -0.282 62.824 63.100 0.011 0.000 0.790 63 P CB 0.462 32.189 31.700 0.045 0.000 0.951 64 L N 1.731 122.949 121.223 -0.008 0.000 2.525 64 L HA 0.188 4.531 4.340 0.005 0.000 0.278 64 L C 1.119 177.990 176.870 0.002 0.000 1.218 64 L CA 0.850 55.685 54.840 -0.009 0.000 0.878 64 L CB -0.459 41.593 42.059 -0.010 0.000 1.127 64 L HN 0.428 nan 8.230 nan 0.000 0.492 65 K N 3.366 123.767 120.400 0.002 0.000 2.616 65 K HA 0.425 4.748 4.320 0.005 0.000 0.255 65 K C -2.596 174.007 176.600 0.005 0.000 0.995 65 K CA -1.383 54.909 56.287 0.010 0.000 0.860 65 K CB 1.597 34.109 32.500 0.021 0.000 1.264 65 K HN 0.338 nan 8.250 nan 0.000 0.451 66 P HA 0.149 nan 4.420 nan 0.000 0.269 66 P C -0.669 176.633 177.300 0.004 0.000 1.209 66 P CA -0.430 62.671 63.100 0.003 0.000 0.776 66 P CB 0.825 32.527 31.700 0.003 0.000 0.876 67 A N 2.554 125.375 122.820 0.002 0.000 2.409 67 A HA 0.086 4.410 4.320 0.005 0.000 0.246 67 A C 0.731 178.317 177.584 0.004 0.000 1.099 67 A CA -0.123 51.916 52.037 0.003 0.000 0.789 67 A CB -0.057 18.944 19.000 0.002 0.000 1.053 67 A HN 0.552 nan 8.150 nan 0.000 0.503 68 K N 0.000 120.403 120.400 0.005 0.000 2.780 68 K HA 0.000 4.323 4.320 0.005 0.000 0.191 68 K CA 0.000 56.290 56.287 0.004 0.000 0.838 68 K CB 0.000 32.503 32.500 0.005 0.000 1.064 68 K HN 0.000 nan 8.250 nan 0.000 0.543