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 9pti_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cXRTcGGA 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.166 176.300 -0.223 0.000 0.893 1 R CA 0.000 55.976 56.100 -0.207 0.000 0.921 1 R CB 0.000 30.140 30.300 -0.268 0.000 0.687 2 P HA 0.052 nan 4.420 nan 0.000 0.267 2 P C 0.117 177.175 177.300 -0.404 0.000 1.200 2 P CA -0.080 62.788 63.100 -0.388 0.000 0.772 2 P CB 0.611 31.907 31.700 -0.673 0.000 0.855 3 D N 1.977 122.263 120.400 -0.190 0.000 2.218 3 D HA -0.217 4.426 4.640 0.005 0.000 0.204 3 D C 1.397 177.668 176.300 -0.050 0.000 0.976 3 D CA 1.240 55.190 54.000 -0.083 0.000 0.853 3 D CB -0.892 39.908 40.800 0.001 0.000 0.939 3 D HN 0.514 nan 8.370 nan 0.000 0.481 4 F N 0.419 120.390 119.950 0.034 0.000 2.451 4 F HA 0.091 4.620 4.527 0.004 0.000 0.299 4 F C 1.941 177.799 175.800 0.096 0.000 1.101 4 F CA -0.474 57.552 58.000 0.043 0.000 1.436 4 F CB -1.168 37.845 39.000 0.022 0.000 1.074 4 F HN -0.038 nan 8.300 nan 0.000 0.553 5 c N 1.321 119.732 118.600 -0.314 0.000 2.437 5 c HA 0.022 4.594 4.570 0.005 0.000 0.283 5 c C 2.598 176.802 174.090 0.190 0.000 1.424 5 c CA 0.493 56.809 56.329 -0.022 0.000 1.782 5 c CB -1.525 40.821 42.510 -0.272 0.000 1.833 5 c HN 0.599 nan 8.230 nan 0.000 0.532 6 L N -0.111 121.179 121.223 0.113 0.000 2.567 6 L HA 0.114 4.456 4.340 0.005 0.000 0.225 6 L C 0.891 177.837 176.870 0.128 0.000 1.119 6 L CA 0.512 55.428 54.840 0.127 0.000 0.871 6 L CB -0.404 41.696 42.059 0.068 0.000 1.036 6 L HN 0.254 nan 8.230 nan 0.000 0.459 7 E N 1.492 121.780 120.200 0.147 0.000 2.349 7 E HA 0.241 4.593 4.350 0.005 0.000 0.265 7 E C -2.072 174.584 176.600 0.093 0.000 1.064 7 E CA -2.238 54.224 56.400 0.104 0.000 0.886 7 E CB 0.511 30.266 29.700 0.092 0.000 1.036 7 E HN -0.070 nan 8.360 nan 0.000 0.413 8 P HA 0.154 nan 4.420 nan 0.000 0.272 8 P C -2.454 174.729 177.300 -0.197 0.000 1.230 8 P CA -1.187 61.876 63.100 -0.062 0.000 0.788 8 P CB -0.478 31.185 31.700 -0.063 0.000 0.949 9 P HA 0.051 nan 4.420 nan 0.000 0.269 9 P C -1.235 175.794 177.300 -0.451 0.000 1.209 9 P CA 0.292 62.820 63.100 -0.952 0.000 0.776 9 P CB 0.217 30.669 31.700 -2.079 0.000 0.876 10 Y N 1.305 121.375 120.300 -0.384 0.000 2.376 10 Y HA 0.251 4.804 4.550 0.005 0.000 0.326 10 Y C 1.195 177.252 175.900 0.262 0.000 0.970 10 Y CA -0.172 57.905 58.100 -0.039 0.000 1.248 10 Y CB 1.109 39.562 38.460 -0.011 0.000 1.117 10 Y HN 0.261 nan 8.280 nan 0.000 0.476 11 T N 3.832 118.327 114.554 -0.098 0.000 2.777 11 T HA 0.252 4.605 4.350 0.005 0.000 0.266 11 T C 0.789 175.302 174.700 -0.312 0.000 1.040 11 T CA 1.499 63.597 62.100 -0.003 0.000 1.141 11 T CB -0.749 68.092 68.868 -0.046 0.000 0.868 11 T HN 1.181 nan 8.240 nan 0.000 0.444 12 G N 1.419 109.665 108.800 -0.923 0.000 2.757 12 G HA2 -0.120 3.843 3.960 0.005 0.000 0.638 12 G HA3 -0.120 3.843 3.960 0.005 0.000 0.638 12 G C -2.155 172.550 174.900 -0.326 0.000 1.344 12 G CA -0.268 44.350 45.100 -0.803 0.000 0.855 12 G HN 0.184 nan 8.290 nan 0.000 0.537 13 P HA 0.235 nan 4.420 nan 0.000 0.251 13 P C 0.830 178.068 177.300 -0.102 0.000 1.223 13 P CA 0.396 63.439 63.100 -0.095 0.000 0.796 13 P CB 0.120 31.806 31.700 -0.023 0.000 1.068 14 c N 1.366 119.882 118.600 -0.141 0.000 2.500 14 c HA 0.287 4.860 4.570 0.005 0.000 0.367 14 c C 1.709 175.700 174.090 -0.165 0.000 1.283 14 c CA -0.342 55.899 56.329 -0.147 0.000 2.456 14 c CB 0.702 43.109 42.510 -0.173 0.000 2.457 14 c HN 0.152 nan 8.230 nan 0.000 0.632 15 K N 0.823 121.142 120.400 -0.135 0.000 2.437 15 K HA 0.250 4.572 4.320 0.005 0.000 0.205 15 K C 0.544 177.069 176.600 -0.125 0.000 1.026 15 K CA 0.089 56.305 56.287 -0.117 0.000 1.153 15 K CB -0.397 32.054 32.500 -0.081 0.000 0.863 15 K HN 0.680 nan 8.250 nan 0.000 0.502 16 A N 1.465 124.185 122.820 -0.166 0.000 2.280 16 A HA 0.423 4.745 4.320 0.005 0.000 0.268 16 A C -0.109 177.381 177.584 -0.156 0.000 1.111 16 A CA -0.307 51.637 52.037 -0.155 0.000 0.814 16 A CB 0.405 19.293 19.000 -0.187 0.000 1.093 16 A HN 0.251 nan 8.150 nan 0.000 0.498 17 R N 0.143 120.568 120.500 -0.124 0.000 2.443 17 R HA 0.407 4.749 4.340 0.005 0.000 0.287 17 R C -1.620 174.617 176.300 -0.105 0.000 1.425 17 R CA 0.073 56.106 56.100 -0.113 0.000 1.300 17 R CB 0.777 31.029 30.300 -0.080 0.000 1.129 17 R HN 0.612 nan 8.270 nan 0.000 0.577 18 I N 3.852 124.347 120.570 -0.123 0.000 2.362 18 I HA 0.306 4.479 4.170 0.005 0.000 0.289 18 I C 0.094 176.142 176.117 -0.116 0.000 0.994 18 I CA -0.926 60.328 61.300 -0.076 0.000 1.158 18 I CB 1.482 39.478 38.000 -0.006 0.000 1.315 18 I HN 0.249 nan 8.210 nan 0.000 0.451 19 I N 6.779 127.281 120.570 -0.113 0.000 2.396 19 I HA 0.329 4.501 4.170 0.005 0.000 0.289 19 I C 0.434 176.442 176.117 -0.183 0.000 1.056 19 I CA 0.004 61.198 61.300 -0.176 0.000 1.365 19 I CB 0.143 38.065 38.000 -0.130 0.000 1.407 19 I HN 0.527 nan 8.210 nan 0.000 0.509 20 R N 4.819 125.120 120.500 -0.331 0.000 2.912 20 R HA 0.495 4.838 4.340 0.005 0.000 0.262 20 R C -1.205 175.108 176.300 0.022 0.000 1.057 20 R CA -0.969 55.029 56.100 -0.170 0.000 0.981 20 R CB 1.713 31.833 30.300 -0.301 0.000 1.201 20 R HN 0.300 nan 8.270 nan 0.000 0.484 21 Y N 0.645 121.163 120.300 0.364 0.000 2.376 21 Y HA 0.432 4.984 4.550 0.003 0.000 0.325 21 Y C 0.249 176.637 175.900 0.813 0.000 1.199 21 Y CA -0.281 58.124 58.100 0.509 0.000 1.206 21 Y CB 1.080 39.742 38.460 0.336 0.000 1.229 21 Y HN 0.445 nan 8.280 nan 0.000 0.480 22 F N 0.228 120.576 119.950 0.665 0.000 2.613 22 F HA 0.508 5.037 4.527 0.003 0.000 0.314 22 F C -1.921 174.131 175.800 0.420 0.000 1.075 22 F CA -2.155 56.143 58.000 0.497 0.000 0.945 22 F CB 0.625 39.666 39.000 0.068 0.000 1.310 22 F HN 0.359 nan 8.300 nan 0.000 0.467 23 Y N 3.139 123.558 120.300 0.200 0.000 2.365 23 Y HA 0.351 4.905 4.550 0.006 0.000 0.340 23 Y C -0.148 175.679 175.900 -0.122 0.000 1.016 23 Y CA -0.520 57.550 58.100 -0.050 0.000 1.196 23 Y CB 0.423 38.925 38.460 0.070 0.000 1.167 23 Y HN 0.767 nan 8.280 nan 0.000 0.509 24 N N 5.038 123.211 118.700 -0.878 0.000 2.500 24 N HA 0.192 4.934 4.740 0.005 0.000 0.236 24 N C 0.323 175.419 175.510 -0.689 0.000 1.022 24 N CA 0.406 53.133 53.050 -0.538 0.000 0.935 24 N CB 1.155 39.351 38.487 -0.485 0.000 1.147 24 N HN 0.858 nan 8.380 nan 0.000 0.512 25 A N 4.217 126.820 122.820 -0.361 0.000 2.067 25 A HA -0.093 4.230 4.320 0.005 0.000 0.219 25 A C 2.037 179.561 177.584 -0.100 0.000 1.158 25 A CA 0.886 52.820 52.037 -0.172 0.000 0.661 25 A CB -0.236 18.863 19.000 0.165 0.000 0.801 25 A HN 0.678 nan 8.150 nan 0.000 0.452 26 K N -0.117 120.231 120.400 -0.087 0.000 2.103 26 K HA 0.013 4.335 4.320 0.005 0.000 0.204 26 K C 1.897 178.451 176.600 -0.077 0.000 1.052 26 K CA 1.192 57.451 56.287 -0.047 0.000 0.945 26 K CB -0.195 32.297 32.500 -0.015 0.000 0.722 26 K HN 0.370 nan 8.250 nan 0.000 0.443 27 A N 0.011 122.748 122.820 -0.139 0.000 2.081 27 A HA 0.192 4.515 4.320 0.005 0.000 0.214 27 A C 1.306 178.794 177.584 -0.159 0.000 1.158 27 A CA 1.008 52.965 52.037 -0.133 0.000 0.724 27 A CB -0.169 18.744 19.000 -0.145 0.000 0.826 27 A HN 0.481 nan 8.150 nan 0.000 0.463 28 G N -1.195 107.451 108.800 -0.257 0.000 2.176 28 G HA2 -0.198 3.765 3.960 0.005 0.000 0.252 28 G HA3 -0.198 3.765 3.960 0.005 0.000 0.252 28 G C -0.105 174.689 174.900 -0.177 0.000 1.024 28 G CA 0.671 45.675 45.100 -0.160 0.000 0.755 28 G HN 0.545 nan 8.290 nan 0.000 0.507 29 L N -1.369 119.623 121.223 -0.384 0.000 2.415 29 L HA 0.532 4.874 4.340 0.005 0.000 0.256 29 L C 0.352 177.021 176.870 -0.334 0.000 1.010 29 L CA -1.307 53.399 54.840 -0.223 0.000 0.826 29 L CB 2.186 44.153 42.059 -0.154 0.000 1.405 29 L HN 0.126 nan 8.230 nan 0.000 0.410 30 c N 1.300 119.830 118.600 -0.117 0.000 2.514 30 c HA 0.473 5.045 4.570 0.005 0.000 0.392 30 c C 0.178 174.277 174.090 0.015 0.000 1.294 30 c CA -0.353 55.937 56.329 -0.066 0.000 1.957 30 c CB 0.346 42.850 42.510 -0.010 0.000 2.541 30 c HN 0.662 nan 8.230 nan 0.000 0.569 31 Q N 0.666 120.402 119.800 -0.107 0.000 2.484 31 Q HA 0.573 4.916 4.340 0.005 0.000 0.285 31 Q C -0.316 175.752 176.000 0.113 0.000 1.097 31 Q CA -0.551 55.232 55.803 -0.033 0.000 0.802 31 Q CB 2.106 30.739 28.738 -0.175 0.000 1.444 31 Q HN 0.794 nan 8.270 nan 0.000 0.429 32 T N -1.276 113.316 114.554 0.064 0.000 2.918 32 T HA 0.741 5.094 4.350 0.005 0.000 0.283 32 T C -0.492 174.458 174.700 0.417 0.000 1.001 32 T CA -0.514 61.599 62.100 0.021 0.000 1.041 32 T CB 0.485 69.208 68.868 -0.241 0.000 1.028 32 T HN 0.488 nan 8.240 nan 0.000 0.511 33 F N -0.997 119.029 119.950 0.125 0.000 2.711 33 F HA 0.720 5.249 4.527 0.003 0.000 0.313 33 F C -1.789 174.032 175.800 0.035 0.000 1.141 33 F CA -1.846 56.195 58.000 0.069 0.000 0.941 33 F CB 0.763 39.733 39.000 -0.049 0.000 1.349 33 F HN 0.436 nan 8.300 nan 0.000 0.464 34 V N 3.111 122.954 119.914 -0.118 0.000 2.364 34 V HA 0.221 4.344 4.120 0.005 0.000 0.272 34 V C -0.981 174.967 176.094 -0.243 0.000 1.036 34 V CA -0.500 61.673 62.300 -0.212 0.000 0.880 34 V CB 0.424 32.204 31.823 -0.071 0.000 0.991 34 V HN 0.753 nan 8.190 nan 0.000 0.460 35 Y N 3.657 123.642 120.300 -0.525 0.000 2.323 35 Y HA 0.615 5.167 4.550 0.004 0.000 0.331 35 Y C 1.172 176.968 175.900 -0.174 0.000 1.092 35 Y CA -0.890 57.010 58.100 -0.332 0.000 1.150 35 Y CB 1.891 40.108 38.460 -0.406 0.000 1.200 35 Y HN 0.599 nan 8.280 nan 0.000 0.472 36 G N 2.092 110.547 108.800 -0.576 0.000 2.813 36 G HA2 0.295 4.258 3.960 0.005 0.000 0.209 36 G HA3 0.295 4.258 3.960 0.005 0.000 0.209 36 G C 1.015 175.497 174.900 -0.698 0.000 1.150 36 G CA 0.327 45.115 45.100 -0.521 0.000 0.785 36 G HN 1.662 nan 8.290 nan 0.000 0.535 37 G N -1.695 106.284 108.800 -1.369 0.000 2.201 37 G HA2 -0.184 3.779 3.960 0.005 0.000 0.212 37 G HA3 -0.184 3.779 3.960 0.005 0.000 0.212 37 G C 0.364 175.022 174.900 -0.403 0.000 0.994 37 G CA 0.399 45.022 45.100 -0.796 0.000 0.644 37 G HN 1.520 nan 8.290 nan 0.000 0.508 38 c N -2.425 115.981 118.600 -0.323 0.000 3.173 38 c HA 0.858 5.431 4.570 0.005 0.000 0.310 38 c C 0.787 175.005 174.090 0.212 0.000 1.306 38 c CA -0.259 56.090 56.329 0.033 0.000 1.426 38 c CB 1.437 43.944 42.510 -0.006 0.000 1.800 38 c HN 1.078 nan 8.230 nan 0.000 0.470 39 R N -0.112 120.531 120.500 0.239 0.000 3.531 39 R HA -0.094 4.249 4.340 0.005 0.000 0.280 39 R C 0.488 177.016 176.300 0.380 0.000 1.130 39 R CA 0.769 57.030 56.100 0.268 0.000 0.757 39 R CB -1.901 28.569 30.300 0.283 0.000 1.218 39 R HN 1.464 nan 8.270 nan 0.000 0.454 40 A N 1.168 124.182 122.820 0.323 0.000 2.520 40 A HA 0.194 4.517 4.320 0.005 0.000 0.235 40 A C 0.683 178.301 177.584 0.057 0.000 1.065 40 A CA 0.516 52.625 52.037 0.121 0.000 0.764 40 A CB 0.389 19.249 19.000 -0.233 0.000 1.002 40 A HN 0.303 nan 8.150 nan 0.000 0.502 41 K N 0.299 120.718 120.400 0.033 0.000 2.416 41 K HA 0.371 4.694 4.320 0.005 0.000 0.244 41 K C 1.077 177.555 176.600 -0.204 0.000 1.044 41 K CA -0.894 55.337 56.287 -0.094 0.000 0.972 41 K CB 0.855 33.286 32.500 -0.115 0.000 1.286 41 K HN 0.654 nan 8.250 nan 0.000 0.500 42 R N 0.571 120.892 120.500 -0.298 0.000 2.115 42 R HA -0.042 4.301 4.340 0.005 0.000 0.226 42 R C 0.660 176.666 176.300 -0.489 0.000 1.100 42 R CA 0.670 56.430 56.100 -0.567 0.000 0.980 42 R CB -0.153 29.486 30.300 -1.101 0.000 0.875 42 R HN 0.381 nan 8.270 nan 0.000 0.445 43 N N 2.046 120.678 118.700 -0.114 0.000 3.178 43 N HA -0.049 4.694 4.740 0.005 0.000 0.300 43 N C -1.405 174.084 175.510 -0.034 0.000 1.242 43 N CA 0.195 53.307 53.050 0.104 0.000 1.192 43 N CB -0.376 38.318 38.487 0.345 0.000 1.463 43 N HN 0.078 nan 8.380 nan 0.000 0.539 44 N N 2.271 120.693 118.700 -0.464 0.000 2.616 44 N HA 0.189 4.932 4.740 0.005 0.000 0.281 44 N C -1.953 173.293 175.510 -0.440 0.000 1.145 44 N CA -0.248 52.733 53.050 -0.116 0.000 0.919 44 N CB 0.156 38.577 38.487 -0.109 0.000 1.509 44 N HN -0.033 nan 8.380 nan 0.000 0.537 45 F N 1.450 121.558 119.950 0.265 0.000 2.577 45 F HA 0.498 5.028 4.527 0.004 0.000 0.318 45 F C 1.591 177.515 175.800 0.208 0.000 1.065 45 F CA -0.788 57.331 58.000 0.198 0.000 0.929 45 F CB 2.133 41.261 39.000 0.213 0.000 1.237 45 F HN 0.232 nan 8.300 nan 0.000 0.468 46 K N 0.180 120.774 120.400 0.324 0.000 2.365 46 K HA 0.110 4.433 4.320 0.005 0.000 0.197 46 K C 0.051 176.825 176.600 0.290 0.000 1.042 46 K CA 0.525 56.960 56.287 0.246 0.000 0.987 46 K CB 0.240 32.830 32.500 0.150 0.000 0.779 46 K HN 0.621 nan 8.250 nan 0.000 0.484 47 S N -1.719 114.140 115.700 0.265 0.000 2.564 47 S HA 0.553 5.025 4.470 0.005 0.000 0.274 47 S C 0.546 175.014 174.600 -0.221 0.000 1.124 47 S CA -0.650 57.606 58.200 0.093 0.000 0.869 47 S CB 1.963 65.179 63.200 0.026 0.000 1.105 47 S HN -0.004 nan 8.310 nan 0.000 0.472 48 A N 1.076 123.484 122.820 -0.685 0.000 1.930 48 A HA -0.058 4.264 4.320 0.005 0.000 0.217 48 A C 1.997 179.318 177.584 -0.438 0.000 1.175 48 A CA 1.758 53.226 52.037 -0.948 0.000 0.627 48 A CB -1.127 17.301 19.000 -0.953 0.000 0.815 48 A HN 1.065 nan 8.150 nan 0.000 0.443 49 E N -0.136 119.901 120.200 -0.272 0.000 2.106 49 E HA -0.241 4.112 4.350 0.005 0.000 0.192 49 E C 1.590 178.074 176.600 -0.194 0.000 0.984 49 E CA 1.456 57.743 56.400 -0.188 0.000 0.806 49 E CB -0.298 29.333 29.700 -0.114 0.000 0.750 49 E HN 0.422 nan 8.360 nan 0.000 0.458 50 D N 0.763 121.063 120.400 -0.167 0.000 2.117 50 D HA -0.125 4.518 4.640 0.005 0.000 0.198 50 D C 0.852 176.862 176.300 -0.484 0.000 0.982 50 D CA 0.735 54.646 54.000 -0.149 0.000 0.828 50 D CB -0.439 40.391 40.800 0.050 0.000 0.967 50 D HN 0.310 nan 8.370 nan 0.000 0.464 54 T N -0.138 114.289 114.554 -0.212 0.000 2.851 54 T HA 0.063 4.416 4.350 0.005 0.000 0.262 54 T C 1.365 175.928 174.700 -0.229 0.000 1.043 54 T CA 1.427 63.453 62.100 -0.123 0.000 1.140 54 T CB -0.030 68.879 68.868 0.069 0.000 0.872 54 T HN 0.435 nan 8.240 nan 0.000 0.446 55 c N 1.134 119.494 118.600 -0.400 0.000 3.228 55 c HA 0.511 5.084 4.570 0.005 0.000 0.290 55 c C 1.614 175.163 174.090 -0.902 0.000 1.301 55 c CA -1.258 54.668 56.329 -0.671 0.000 1.703 55 c CB -0.754 41.272 42.510 -0.808 0.000 2.141 55 c HN 0.569 nan 8.230 nan 0.000 0.656 56 G N -0.035 108.427 108.800 -0.562 0.000 2.476 56 G HA2 0.596 4.558 3.960 0.005 0.000 0.286 56 G HA3 0.596 4.558 3.960 0.005 0.000 0.286 56 G C -0.048 174.724 174.900 -0.214 0.000 1.177 56 G CA 0.662 45.550 45.100 -0.353 0.000 0.870 56 G HN 0.576 nan 8.290 nan 0.000 0.528 57 G N -1.243 107.490 108.800 -0.112 0.000 2.450 57 G HA2 0.754 4.716 3.960 0.005 0.000 0.273 57 G HA3 0.754 4.716 3.960 0.005 0.000 0.273 57 G C -0.979 173.898 174.900 -0.038 0.000 1.221 57 G CA 0.425 45.474 45.100 -0.085 0.000 0.900 57 G HN 1.583 nan 8.290 nan 0.000 0.483 58 A N 0.000 122.799 122.820 -0.035 0.000 2.254 58 A HA 0.000 4.323 4.320 0.005 0.000 0.244 58 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 58 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486