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 2i9f_1_A DATA FIRST_RESID 6 DATA SEQUENCE HHHXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXEPGDLR DATA SEQUENCE HDLNQQERAT LSSNVQRFFX IGHGSLTADA GGLTYTVSWV PTKQIQRKVA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.261 175.328 -0.112 0.000 0.993 6 H CA 0.000 55.933 56.048 -0.192 0.000 1.023 6 H CB 0.000 29.710 29.762 -0.087 0.000 1.292 7 H N 0.846 119.935 119.070 0.031 0.000 2.707 7 H HA 0.046 4.601 4.556 -0.000 0.000 0.359 7 H C 0.804 176.175 175.328 0.072 0.000 1.113 7 H CA 0.112 56.172 56.048 0.020 0.000 1.422 7 H CB 0.653 30.425 29.762 0.017 0.000 1.443 7 H HN 0.575 nan 8.280 nan 0.000 0.591 51 P HA 0.253 nan 4.420 nan 0.000 0.276 51 P C 0.679 177.974 177.300 -0.008 0.000 1.244 51 P CA -0.350 62.651 63.100 -0.165 0.000 0.801 51 P CB 0.915 32.635 31.700 0.032 0.000 1.006 52 G N 0.648 109.450 108.800 0.004 0.000 3.496 52 G HA2 0.096 4.056 3.960 -0.000 0.000 0.273 52 G HA3 0.096 4.056 3.960 -0.000 0.000 0.273 52 G C 0.185 175.053 174.900 -0.053 0.000 1.279 52 G CA -0.292 44.768 45.100 -0.067 0.000 1.041 52 G HN 0.592 nan 8.290 nan 0.000 0.539 53 D N -0.450 119.965 120.400 0.024 0.000 2.511 53 D HA 0.125 4.765 4.640 -0.000 0.000 0.283 53 D C 1.834 178.165 176.300 0.051 0.000 1.198 53 D CA -0.983 53.032 54.000 0.024 0.000 1.097 53 D CB 0.056 40.879 40.800 0.038 0.000 1.160 53 D HN -0.055 nan 8.370 nan 0.000 0.589 54 L N -0.915 120.331 121.223 0.038 0.000 2.261 54 L HA -0.086 4.254 4.340 -0.000 0.000 0.216 54 L C 2.561 179.468 176.870 0.062 0.000 1.114 54 L CA 0.960 55.824 54.840 0.040 0.000 0.777 54 L CB -0.291 41.768 42.059 -0.000 0.000 0.910 54 L HN 0.243 nan 8.230 nan 0.000 0.440 55 R N -1.390 119.151 120.500 0.069 0.000 2.193 55 R HA -0.185 4.155 4.340 -0.000 0.000 0.229 55 R C 2.186 178.526 176.300 0.066 0.000 1.110 55 R CA 0.690 56.827 56.100 0.062 0.000 0.988 55 R CB -0.459 29.875 30.300 0.056 0.000 0.871 55 R HN 0.430 nan 8.270 nan 0.000 0.458 56 H N 0.909 119.972 119.070 -0.010 0.000 2.489 56 H HA -0.120 4.436 4.556 -0.000 0.000 0.295 56 H C 0.293 175.616 175.328 -0.009 0.000 1.082 56 H CA 1.280 57.319 56.048 -0.015 0.000 1.295 56 H CB 0.338 30.090 29.762 -0.015 0.000 1.380 56 H HN 0.171 nan 8.280 nan 0.000 0.548 57 D N 0.043 120.472 120.400 0.049 0.000 2.369 57 D HA 0.173 4.812 4.640 -0.000 0.000 0.211 57 D C 0.225 176.513 176.300 -0.020 0.000 1.077 57 D CA 0.044 54.049 54.000 0.009 0.000 0.842 57 D CB 0.907 41.742 40.800 0.057 0.000 0.947 57 D HN 0.288 nan 8.370 nan 0.000 0.509 58 L N 1.297 122.508 121.223 -0.020 0.000 2.342 58 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 58 L C 0.712 177.573 176.870 -0.015 0.000 1.008 58 L CA -1.005 53.831 54.840 -0.006 0.000 0.818 58 L CB 2.070 44.138 42.059 0.015 0.000 1.296 58 L HN -0.085 nan 8.230 nan 0.000 0.427 59 N N 0.773 119.469 118.700 -0.007 0.000 2.405 59 N HA 0.067 4.806 4.740 -0.000 0.000 0.269 59 N C 0.331 175.843 175.510 0.003 0.000 1.249 59 N CA -0.768 52.277 53.050 -0.008 0.000 0.974 59 N CB 1.079 39.562 38.487 -0.007 0.000 1.204 59 N HN 0.666 nan 8.380 nan 0.000 0.565 60 Q N -0.151 119.652 119.800 0.004 0.000 2.084 60 Q HA -0.258 4.082 4.340 -0.000 0.000 0.202 60 Q C 1.919 177.928 176.000 0.015 0.000 0.978 60 Q CA 1.751 57.562 55.803 0.012 0.000 0.844 60 Q CB -0.130 28.616 28.738 0.013 0.000 0.898 60 Q HN 0.777 nan 8.270 nan 0.000 0.426 61 Q N 0.096 119.904 119.800 0.013 0.000 2.084 61 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 61 Q C 1.647 177.660 176.000 0.023 0.000 0.978 61 Q CA 1.546 57.358 55.803 0.015 0.000 0.844 61 Q CB 0.072 28.817 28.738 0.012 0.000 0.898 61 Q HN 0.442 nan 8.270 nan 0.000 0.426 62 E N 0.054 120.269 120.200 0.026 0.000 2.051 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 62 E C 2.207 178.839 176.600 0.054 0.000 0.991 62 E CA 1.091 57.514 56.400 0.039 0.000 0.799 62 E CB -0.012 29.707 29.700 0.031 0.000 0.748 62 E HN 0.292 nan 8.360 nan 0.000 0.449 63 R N 0.587 121.114 120.500 0.044 0.000 2.080 63 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 63 R C 2.441 178.769 176.300 0.047 0.000 1.137 63 R CA 1.372 57.504 56.100 0.053 0.000 0.943 63 R CB -0.472 29.850 30.300 0.037 0.000 0.846 63 R HN 0.134 nan 8.270 nan 0.000 0.431 64 A N 0.441 123.278 122.820 0.028 0.000 1.908 64 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 64 A C 2.212 179.802 177.584 0.010 0.000 1.181 64 A CA 2.197 54.241 52.037 0.012 0.000 0.627 64 A CB -1.007 17.996 19.000 0.006 0.000 0.818 64 A HN 0.355 nan 8.150 nan 0.000 0.445 65 T N 0.665 115.234 114.554 0.025 0.000 2.684 65 T HA -0.128 4.221 4.350 -0.000 0.000 0.267 65 T C 1.813 176.539 174.700 0.044 0.000 1.036 65 T CA 1.564 63.680 62.100 0.027 0.000 1.148 65 T CB -0.444 68.454 68.868 0.050 0.000 0.863 65 T HN 0.390 nan 8.240 nan 0.000 0.436 66 L N 1.562 122.856 121.223 0.117 0.000 2.083 66 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 66 L C 2.992 179.911 176.870 0.082 0.000 1.083 66 L CA 1.573 56.547 54.840 0.224 0.000 0.752 66 L CB -0.959 41.309 42.059 0.349 0.000 0.899 66 L HN 0.422 nan 8.230 nan 0.000 0.433 67 S N -1.124 114.599 115.700 0.039 0.000 2.382 67 S HA -0.188 4.281 4.470 -0.000 0.000 0.228 67 S C 2.132 176.669 174.600 -0.106 0.000 1.027 67 S CA 1.526 59.715 58.200 -0.020 0.000 0.991 67 S CB -0.408 62.782 63.200 -0.016 0.000 0.823 67 S HN 0.307 nan 8.310 nan 0.000 0.469 68 S N 2.588 118.219 115.700 -0.115 0.000 2.368 68 S HA -0.074 4.395 4.470 -0.000 0.000 0.225 68 S C 1.911 176.307 174.600 -0.340 0.000 1.030 68 S CA 1.274 59.368 58.200 -0.176 0.000 0.999 68 S CB -0.659 62.464 63.200 -0.128 0.000 0.844 68 S HN 0.625 nan 8.310 nan 0.000 0.459 69 N N 1.315 119.747 118.700 -0.447 0.000 2.043 69 N HA -0.074 4.666 4.740 -0.000 0.000 0.193 69 N C 1.807 176.573 175.510 -1.241 0.000 1.037 69 N CA 1.105 53.541 53.050 -1.024 0.000 0.851 69 N CB -0.933 36.966 38.487 -0.980 0.000 1.027 69 N HN 0.202 nan 8.380 nan 0.000 0.422 70 V N 1.619 121.125 119.914 -0.681 0.000 2.287 70 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 70 V C 2.619 178.621 176.094 -0.154 0.000 1.053 70 V CA 1.803 63.921 62.300 -0.303 0.000 1.027 70 V CB -0.675 31.104 31.823 -0.072 0.000 0.646 70 V HN 0.382 nan 8.190 nan 0.000 0.447 71 Q N -0.044 119.639 119.800 -0.196 0.000 2.061 71 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 71 Q C 2.393 178.335 176.000 -0.098 0.000 0.984 71 Q CA 2.365 58.080 55.803 -0.147 0.000 0.846 71 Q CB -0.121 28.525 28.738 -0.152 0.000 0.902 71 Q HN 0.547 nan 8.270 nan 0.000 0.421 72 R N -0.568 119.808 120.500 -0.206 0.000 2.075 72 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 72 R C 1.912 178.220 176.300 0.014 0.000 1.126 72 R CA 1.608 57.625 56.100 -0.139 0.000 0.963 72 R CB -0.433 29.726 30.300 -0.236 0.000 0.858 72 R HN 0.255 nan 8.270 nan 0.000 0.435 73 F N 0.001 119.934 119.950 -0.028 0.000 2.161 73 F HA -0.049 4.477 4.527 -0.000 0.000 0.300 73 F C 1.316 177.186 175.800 0.116 0.000 1.089 73 F CA 0.314 58.338 58.000 0.040 0.000 1.282 73 F CB -1.110 37.908 39.000 0.030 0.000 1.010 73 F HN -0.026 nan 8.300 nan 0.000 0.485 77 G N 1.529 110.347 108.800 0.029 0.000 2.132 77 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.234 77 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.234 77 G C -0.059 174.876 174.900 0.057 0.000 0.989 77 G CA 0.663 45.758 45.100 -0.007 0.000 0.676 77 G HN 0.820 nan 8.290 nan 0.000 0.522 78 H N 0.094 119.167 119.070 0.006 0.000 2.488 78 H HA 0.636 5.191 4.556 -0.000 0.000 0.347 78 H C 0.983 176.345 175.328 0.057 0.000 1.174 78 H CA 1.454 57.492 56.048 -0.016 0.000 1.307 78 H CB 1.224 30.919 29.762 -0.112 0.000 1.517 78 H HN 1.493 nan 8.280 nan 0.000 0.554 79 G N 0.793 109.349 108.800 -0.406 0.000 2.725 79 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.220 79 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.220 79 G C -0.758 174.004 174.900 -0.230 0.000 1.357 79 G CA -0.146 44.739 45.100 -0.358 0.000 0.866 79 G HN 0.829 nan 8.290 nan 0.000 0.548 80 S N -1.178 114.351 115.700 -0.285 0.000 2.594 80 S HA 0.625 5.094 4.470 -0.000 0.000 0.296 80 S C -0.858 173.745 174.600 0.005 0.000 1.124 80 S CA -0.322 57.806 58.200 -0.120 0.000 1.011 80 S CB 1.285 64.409 63.200 -0.128 0.000 1.016 80 S HN 1.664 nan 8.310 nan 0.000 0.485 81 L N 6.135 127.421 121.223 0.105 0.000 2.295 81 L HA 0.708 5.048 4.340 -0.000 0.000 0.281 81 L C -0.061 176.866 176.870 0.096 0.000 1.018 81 L CA 0.253 55.211 54.840 0.197 0.000 0.841 81 L CB 1.267 43.450 42.059 0.207 0.000 1.218 81 L HN 0.813 nan 8.230 nan 0.000 0.424 82 T N 1.813 116.421 114.554 0.090 0.000 2.926 82 T HA 0.881 5.231 4.350 -0.000 0.000 0.289 82 T C -0.255 174.481 174.700 0.060 0.000 1.054 82 T CA -0.571 61.561 62.100 0.054 0.000 1.015 82 T CB 1.693 70.578 68.868 0.029 0.000 1.167 82 T HN 0.729 nan 8.240 nan 0.000 0.526 83 A N 1.272 124.117 122.820 0.042 0.000 2.252 83 A HA 0.532 4.852 4.320 -0.000 0.000 0.309 83 A C 0.381 177.983 177.584 0.030 0.000 1.285 83 A CA -0.588 51.472 52.037 0.038 0.000 0.900 83 A CB 0.094 19.112 19.000 0.029 0.000 1.157 83 A HN 0.934 nan 8.150 nan 0.000 0.536 84 D N 2.383 122.802 120.400 0.032 0.000 2.789 84 D HA 0.434 5.074 4.640 -0.000 0.000 0.258 84 D C 1.711 178.023 176.300 0.019 0.000 1.215 84 D CA 0.928 54.943 54.000 0.026 0.000 1.113 84 D CB 0.677 41.496 40.800 0.030 0.000 0.953 84 D HN 0.398 nan 8.370 nan 0.000 0.252 85 A N -0.535 122.295 122.820 0.018 0.000 1.884 85 A HA 0.274 4.593 4.320 -0.000 0.000 0.212 85 A C 1.862 179.454 177.584 0.013 0.000 1.265 85 A CA 1.519 53.564 52.037 0.013 0.000 0.626 85 A CB -0.770 18.237 19.000 0.011 0.000 0.943 85 A HN 0.459 nan 8.150 nan 0.000 0.466 86 G N -1.718 107.091 108.800 0.014 0.000 2.719 86 G HA2 0.436 4.395 3.960 -0.000 0.000 0.211 86 G HA3 0.436 4.395 3.960 -0.000 0.000 0.211 86 G C 0.682 175.592 174.900 0.017 0.000 1.140 86 G CA 1.142 46.250 45.100 0.013 0.000 0.790 86 G HN 0.950 nan 8.290 nan 0.000 0.529 87 G N -0.672 108.141 108.800 0.022 0.000 3.100 87 G HA2 0.527 4.486 3.960 -0.000 0.000 0.174 87 G HA3 0.527 4.486 3.960 -0.000 0.000 0.174 87 G C -1.257 173.668 174.900 0.040 0.000 1.136 87 G CA -0.721 44.396 45.100 0.028 0.000 0.881 87 G HN 0.127 nan 8.290 nan 0.000 0.616 88 L N 0.628 121.883 121.223 0.053 0.000 2.331 88 L HA 0.650 4.990 4.340 -0.000 0.000 0.275 88 L C -0.404 176.521 176.870 0.092 0.000 1.022 88 L CA -0.548 54.340 54.840 0.079 0.000 0.812 88 L CB 2.336 44.453 42.059 0.096 0.000 1.257 88 L HN 0.360 nan 8.230 nan 0.000 0.435 89 T N 0.776 115.396 114.554 0.110 0.000 2.848 89 T HA 0.359 4.709 4.350 -0.000 0.000 0.285 89 T C -1.384 173.433 174.700 0.195 0.000 0.995 89 T CA -0.399 61.775 62.100 0.122 0.000 0.970 89 T CB 1.178 70.088 68.868 0.069 0.000 0.976 89 T HN 0.263 nan 8.240 nan 0.000 0.441 90 Y N 2.245 122.604 120.300 0.098 0.000 2.352 90 Y HA 0.633 5.182 4.550 -0.001 0.000 0.339 90 Y C -0.053 175.912 175.900 0.108 0.000 0.992 90 Y CA -0.507 57.672 58.100 0.130 0.000 1.100 90 Y CB 1.713 40.312 38.460 0.232 0.000 1.192 90 Y HN 0.612 nan 8.280 nan 0.000 0.458 91 T N 5.970 120.159 114.554 -0.608 0.000 2.916 91 T HA 0.692 5.042 4.350 -0.000 0.000 0.298 91 T C -2.168 172.152 174.700 -0.634 0.000 1.031 91 T CA -0.560 61.276 62.100 -0.439 0.000 0.993 91 T CB 0.893 69.658 68.868 -0.171 0.000 1.045 91 T HN 0.631 nan 8.240 nan 0.000 0.454 92 V N 3.613 123.348 119.914 -0.298 0.000 2.932 92 V HA 0.807 4.927 4.120 -0.000 0.000 0.307 92 V C -1.041 175.191 176.094 0.229 0.000 1.147 92 V CA -0.379 61.848 62.300 -0.122 0.000 0.951 92 V CB 2.670 34.479 31.823 -0.024 0.000 1.031 92 V HN 1.002 nan 8.190 nan 0.000 0.426 93 S N 5.275 121.109 115.700 0.223 0.000 2.513 93 S HA 0.916 5.385 4.470 -0.000 0.000 0.299 93 S C -1.367 173.532 174.600 0.498 0.000 1.087 93 S CA -0.370 58.027 58.200 0.330 0.000 1.012 93 S CB 1.569 64.832 63.200 0.105 0.000 1.044 93 S HN 1.108 nan 8.310 nan 0.000 0.485 94 W N -0.026 121.300 121.300 0.042 0.000 3.057 94 W HA 0.652 5.312 4.660 -0.001 0.000 0.328 94 W C -2.504 174.053 176.519 0.064 0.000 1.232 94 W CA -1.151 56.210 57.345 0.027 0.000 1.187 94 W CB 0.264 29.754 29.460 0.049 0.000 1.417 94 W HN 0.363 nan 8.180 nan 0.000 0.569 95 V N 4.013 123.977 119.914 0.084 0.000 2.364 95 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 95 V C -1.366 174.778 176.094 0.083 0.000 1.036 95 V CA -1.522 60.756 62.300 -0.036 0.000 0.880 95 V CB 0.503 32.338 31.823 0.020 0.000 0.991 95 V HN 0.393 nan 8.190 nan 0.000 0.460 96 P HA 0.121 nan 4.420 nan 0.000 0.274 96 P C 0.230 177.621 177.300 0.150 0.000 1.246 96 P CA -0.165 63.029 63.100 0.158 0.000 0.795 96 P CB 0.517 32.235 31.700 0.030 0.000 1.006 97 T N 0.225 114.888 114.554 0.182 0.000 2.908 97 T HA -0.069 4.281 4.350 -0.000 0.000 0.325 97 T C 1.488 176.229 174.700 0.070 0.000 1.092 97 T CA 0.188 62.357 62.100 0.115 0.000 1.125 97 T CB 0.045 68.975 68.868 0.104 0.000 1.016 97 T HN 0.396 nan 8.240 nan 0.000 0.550 98 K N 2.153 122.584 120.400 0.052 0.000 2.052 98 K HA -0.214 4.105 4.320 -0.000 0.000 0.215 98 K C 2.333 178.948 176.600 0.026 0.000 1.053 98 K CA 2.363 58.670 56.287 0.033 0.000 0.934 98 K CB -0.426 32.091 32.500 0.028 0.000 0.717 98 K HN 0.767 nan 8.250 nan 0.000 0.450 99 Q N -0.484 119.334 119.800 0.028 0.000 2.096 99 Q HA -0.134 4.205 4.340 -0.000 0.000 0.204 99 Q C 2.231 178.242 176.000 0.020 0.000 0.982 99 Q CA 1.972 57.789 55.803 0.022 0.000 0.850 99 Q CB -0.229 28.523 28.738 0.024 0.000 0.901 99 Q HN 0.380 nan 8.270 nan 0.000 0.422 100 I N -0.119 120.467 120.570 0.028 0.000 2.400 100 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 100 I C 2.518 178.635 176.117 0.001 0.000 1.109 100 I CA 0.700 62.013 61.300 0.021 0.000 1.425 100 I CB -0.141 37.885 38.000 0.043 0.000 1.094 100 I HN 0.158 nan 8.210 nan 0.000 0.425 101 Q N 1.716 121.516 119.800 0.001 0.000 2.062 101 Q HA -0.262 4.078 4.340 -0.000 0.000 0.209 101 Q C 2.203 178.195 176.000 -0.014 0.000 0.996 101 Q CA 1.987 57.781 55.803 -0.016 0.000 0.859 101 Q CB -0.239 28.496 28.738 -0.005 0.000 0.920 101 Q HN 0.267 nan 8.270 nan 0.000 0.415 102 R N -0.254 120.244 120.500 -0.003 0.000 2.134 102 R HA -0.207 4.133 4.340 -0.000 0.000 0.248 102 R C 2.255 178.552 176.300 -0.006 0.000 1.143 102 R CA 1.943 58.041 56.100 -0.003 0.000 0.957 102 R CB -0.365 29.937 30.300 0.003 0.000 0.867 102 R HN 0.255 nan 8.270 nan 0.000 0.441 103 K N 0.173 120.570 120.400 -0.005 0.000 2.025 103 K HA -0.076 4.243 4.320 -0.000 0.000 0.207 103 K C 2.151 178.744 176.600 -0.013 0.000 1.049 103 K CA 1.610 57.893 56.287 -0.006 0.000 0.933 103 K CB -0.358 32.141 32.500 -0.002 0.000 0.714 103 K HN 0.280 nan 8.250 nan 0.000 0.438 104 V N -1.839 118.060 119.914 -0.024 0.000 3.541 104 V HA 0.278 4.398 4.120 -0.000 0.000 0.267 104 V C 0.958 177.028 176.094 -0.040 0.000 1.213 104 V CA 0.284 62.561 62.300 -0.038 0.000 1.149 104 V CB -0.530 31.251 31.823 -0.069 0.000 0.822 104 V HN 0.139 nan 8.190 nan 0.000 0.462 105 A N 0.000 122.801 122.820 -0.031 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 105 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486