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 1ntz_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLTRFLGPRY RQLARNWVPT AQLWGAVGAV GLVWATDWRL ILDWVPYING DATA SEQUENCE KFK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 0.716 121.948 121.223 0.015 0.000 2.660 2 L HA 0.104 4.444 4.340 0.000 0.000 0.238 2 L C 1.802 178.682 176.870 0.018 0.000 1.161 2 L CA 0.953 55.830 54.840 0.061 0.000 0.937 2 L CB -0.217 41.896 42.059 0.090 0.000 1.122 2 L HN 0.444 nan 8.230 nan 0.000 0.435 3 T N -3.696 110.837 114.554 -0.035 0.000 3.160 3 T HA -0.144 4.206 4.350 0.000 0.000 0.257 3 T C 1.853 176.479 174.700 -0.124 0.000 1.147 3 T CA 0.316 62.386 62.100 -0.050 0.000 1.064 3 T CB -0.189 68.660 68.868 -0.032 0.000 0.949 3 T HN 0.394 nan 8.240 nan 0.000 0.526 4 R N 0.358 120.706 120.500 -0.253 0.000 2.090 4 R HA 0.072 4.412 4.340 0.000 0.000 0.228 4 R C 0.728 176.612 176.300 -0.694 0.000 1.110 4 R CA 1.003 56.817 56.100 -0.477 0.000 0.973 4 R CB -0.350 29.512 30.300 -0.731 0.000 0.869 4 R HN 0.510 nan 8.270 nan 0.000 0.440 5 F N 1.057 120.770 119.950 -0.396 0.000 2.713 5 F HA 0.291 4.818 4.527 0.000 0.000 0.294 5 F C -0.326 175.190 175.800 -0.474 0.000 1.152 5 F CA -0.285 57.204 58.000 -0.852 0.000 1.385 5 F CB 0.515 39.131 39.000 -0.639 0.000 0.981 5 F HN -0.108 nan 8.300 nan 0.000 0.514 6 L N 0.927 122.110 121.223 -0.067 0.000 2.324 6 L HA 0.790 5.130 4.340 0.000 0.000 0.274 6 L C 0.272 177.245 176.870 0.171 0.000 1.012 6 L CA -0.401 54.487 54.840 0.079 0.000 0.859 6 L CB 1.074 43.158 42.059 0.041 0.000 1.224 6 L HN 0.219 nan 8.230 nan 0.000 0.429 7 G N 2.549 111.511 108.800 0.271 0.000 2.356 7 G HA2 0.299 4.259 3.960 0.000 0.000 0.294 7 G HA3 0.299 4.259 3.960 0.000 0.000 0.294 7 G C -2.847 172.154 174.900 0.168 0.000 1.423 7 G CA -0.541 44.685 45.100 0.209 0.000 0.806 7 G HN 0.194 nan 8.290 nan 0.000 0.527 8 P HA -0.118 nan 4.420 nan 0.000 0.216 8 P C 1.836 179.138 177.300 0.004 0.000 1.153 8 P CA 1.161 64.284 63.100 0.038 0.000 0.858 8 P CB 0.162 31.869 31.700 0.013 0.000 0.789 9 R N -0.986 119.469 120.500 -0.076 0.000 2.073 9 R HA -0.170 4.170 4.340 0.000 0.000 0.234 9 R C 2.254 178.450 176.300 -0.173 0.000 1.134 9 R CA 1.579 57.567 56.100 -0.187 0.000 0.952 9 R CB -0.885 29.209 30.300 -0.343 0.000 0.850 9 R HN 0.194 nan 8.270 nan 0.000 0.433 10 Y N -0.050 120.299 120.300 0.081 0.000 2.274 10 Y HA -0.149 4.401 4.550 0.000 0.000 0.290 10 Y C 2.651 178.600 175.900 0.081 0.000 1.145 10 Y CA 1.466 59.627 58.100 0.103 0.000 1.203 10 Y CB -0.187 38.357 38.460 0.139 0.000 0.984 10 Y HN 0.102 nan 8.280 nan 0.000 0.533 11 R N 0.519 121.134 120.500 0.192 0.000 2.115 11 R HA -0.170 4.170 4.340 0.000 0.000 0.226 11 R C 1.835 178.185 176.300 0.083 0.000 1.100 11 R CA 1.428 57.602 56.100 0.124 0.000 0.980 11 R CB -0.061 30.294 30.300 0.092 0.000 0.875 11 R HN 0.398 nan 8.270 nan 0.000 0.445 12 Q N 0.114 119.947 119.800 0.055 0.000 2.123 12 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 12 Q C 2.135 178.164 176.000 0.048 0.000 0.966 12 Q CA 0.989 56.808 55.803 0.026 0.000 0.845 12 Q CB 0.091 28.826 28.738 -0.006 0.000 0.907 12 Q HN 0.334 nan 8.270 nan 0.000 0.439 13 L N 0.035 121.312 121.223 0.091 0.000 2.017 13 L HA -0.216 4.124 4.340 0.000 0.000 0.208 13 L C 2.387 179.401 176.870 0.240 0.000 1.073 13 L CA 1.160 56.107 54.840 0.179 0.000 0.745 13 L CB -0.555 41.633 42.059 0.215 0.000 0.894 13 L HN 0.280 nan 8.230 nan 0.000 0.432 14 A N 0.072 123.005 122.820 0.188 0.000 1.908 14 A HA -0.255 4.065 4.320 0.000 0.000 0.218 14 A C 2.277 179.941 177.584 0.133 0.000 1.181 14 A CA 1.810 53.946 52.037 0.165 0.000 0.627 14 A CB -0.511 18.560 19.000 0.118 0.000 0.818 14 A HN 0.387 nan 8.150 nan 0.000 0.445 15 R N -0.406 120.141 120.500 0.078 0.000 2.075 15 R HA -0.073 4.267 4.340 0.000 0.000 0.232 15 R C 1.949 178.236 176.300 -0.022 0.000 1.126 15 R CA 1.507 57.624 56.100 0.029 0.000 0.963 15 R CB -0.476 29.830 30.300 0.010 0.000 0.858 15 R HN 0.690 nan 8.270 nan 0.000 0.435 16 N N -0.524 118.137 118.700 -0.065 0.000 2.289 16 N HA -0.172 4.568 4.740 0.000 0.000 0.184 16 N C 0.715 175.964 175.510 -0.436 0.000 1.016 16 N CA 0.897 53.793 53.050 -0.256 0.000 0.872 16 N CB -0.013 38.280 38.487 -0.323 0.000 0.973 16 N HN 0.315 nan 8.380 nan 0.000 0.433 17 W N -0.139 121.131 121.300 -0.050 0.000 3.220 17 W HA 0.238 4.898 4.660 0.000 0.000 0.328 17 W C 1.597 178.072 176.519 -0.073 0.000 1.205 17 W CA -0.489 56.810 57.345 -0.076 0.000 1.773 17 W CB 0.121 29.536 29.460 -0.074 0.000 1.086 17 W HN -0.183 nan 8.180 nan 0.000 0.622 18 V N 1.927 121.899 119.914 0.097 0.000 2.270 18 V HA -0.196 3.924 4.120 0.000 0.000 0.245 18 V C -0.366 175.749 176.094 0.035 0.000 1.043 18 V CA 1.921 64.261 62.300 0.066 0.000 1.014 18 V CB -1.509 30.342 31.823 0.047 0.000 0.645 18 V HN -0.092 nan 8.190 nan 0.000 0.447 19 P HA -0.140 nan 4.420 nan 0.000 0.216 19 P C 1.736 179.030 177.300 -0.010 0.000 1.150 19 P CA 1.851 64.940 63.100 -0.018 0.000 0.843 19 P CB -0.186 31.479 31.700 -0.059 0.000 0.787 20 T N -0.698 113.835 114.554 -0.036 0.000 2.737 20 T HA -0.098 4.252 4.350 0.000 0.000 0.265 20 T C 1.925 176.603 174.700 -0.037 0.000 1.038 20 T CA 1.601 63.653 62.100 -0.079 0.000 1.144 20 T CB -0.987 67.850 68.868 -0.052 0.000 0.866 20 T HN 0.047 nan 8.240 nan 0.000 0.434 21 A N 1.393 124.243 122.820 0.051 0.000 1.972 21 A HA -0.151 4.169 4.320 0.000 0.000 0.219 21 A C 2.299 179.971 177.584 0.147 0.000 1.169 21 A CA 1.761 53.858 52.037 0.100 0.000 0.635 21 A CB -0.667 18.390 19.000 0.094 0.000 0.810 21 A HN 0.619 nan 8.150 nan 0.000 0.446 22 Q N -0.705 119.160 119.800 0.109 0.000 2.049 22 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 22 Q C 1.752 177.837 176.000 0.142 0.000 0.971 22 Q CA 1.471 57.336 55.803 0.104 0.000 0.833 22 Q CB -0.243 28.534 28.738 0.065 0.000 0.896 22 Q HN 0.447 nan 8.270 nan 0.000 0.434 23 L N -0.164 121.153 121.223 0.157 0.000 2.201 23 L HA -0.080 4.260 4.340 0.000 0.000 0.212 23 L C 2.041 179.133 176.870 0.369 0.000 1.105 23 L CA 1.370 56.336 54.840 0.211 0.000 0.775 23 L CB -0.559 41.608 42.059 0.180 0.000 0.913 23 L HN 0.379 nan 8.230 nan 0.000 0.440 24 W N -0.663 120.666 121.300 0.049 0.000 2.436 24 W HA -0.102 4.558 4.660 0.000 0.000 0.284 24 W C 2.106 178.649 176.519 0.039 0.000 1.225 24 W CA 0.575 57.947 57.345 0.045 0.000 1.271 24 W CB -0.033 29.457 29.460 0.050 0.000 1.114 24 W HN 0.293 nan 8.180 nan 0.000 0.559 25 G N -0.219 108.727 108.800 0.243 0.000 2.430 25 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 25 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 25 G C 1.547 176.507 174.900 0.100 0.000 1.146 25 G CA 0.888 46.072 45.100 0.139 0.000 0.793 25 G HN 0.243 nan 8.290 nan 0.000 0.537 26 A N 0.311 123.197 122.820 0.108 0.000 1.898 26 A HA 0.132 4.452 4.320 0.000 0.000 0.216 26 A C 2.570 180.189 177.584 0.059 0.000 1.181 26 A CA 1.577 53.661 52.037 0.079 0.000 0.620 26 A CB -0.604 18.445 19.000 0.080 0.000 0.819 26 A HN 0.200 nan 8.150 nan 0.000 0.442 27 V N 0.046 119.989 119.914 0.049 0.000 2.255 27 V HA -0.223 3.897 4.120 0.000 0.000 0.247 27 V C 2.845 178.924 176.094 -0.026 0.000 1.051 27 V CA 2.158 64.444 62.300 -0.025 0.000 1.018 27 V CB -1.450 30.295 31.823 -0.129 0.000 0.641 27 V HN 0.609 nan 8.190 nan 0.000 0.445 28 G N -0.810 107.978 108.800 -0.020 0.000 2.440 28 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 28 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 28 G C 1.734 176.669 174.900 0.058 0.000 1.154 28 G CA 1.195 46.296 45.100 0.001 0.000 0.767 28 G HN 0.628 nan 8.290 nan 0.000 0.552 29 A N 0.270 123.137 122.820 0.078 0.000 1.832 29 A HA 0.071 4.391 4.320 0.000 0.000 0.214 29 A C 2.604 180.276 177.584 0.146 0.000 1.200 29 A CA 1.972 54.080 52.037 0.118 0.000 0.610 29 A CB -0.924 18.136 19.000 0.099 0.000 0.842 29 A HN 0.291 nan 8.150 nan 0.000 0.444 30 V N 0.334 120.317 119.914 0.114 0.000 2.324 30 V HA -0.250 3.870 4.120 0.000 0.000 0.250 30 V C 2.790 179.000 176.094 0.192 0.000 1.060 30 V CA 2.115 64.493 62.300 0.132 0.000 1.042 30 V CB -1.640 30.221 31.823 0.063 0.000 0.650 30 V HN 0.656 nan 8.190 nan 0.000 0.450 31 G N -0.445 108.444 108.800 0.147 0.000 2.422 31 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 31 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 31 G C 1.558 176.623 174.900 0.275 0.000 1.146 31 G CA 1.176 46.411 45.100 0.226 0.000 0.769 31 G HN 0.450 nan 8.290 nan 0.000 0.547 32 L N 0.527 121.855 121.223 0.175 0.000 2.023 32 L HA 0.092 4.432 4.340 0.000 0.000 0.205 32 L C 2.946 179.902 176.870 0.143 0.000 1.073 32 L CA 1.247 56.155 54.840 0.113 0.000 0.745 32 L CB -0.637 41.476 42.059 0.091 0.000 0.900 32 L HN 0.069 nan 8.230 nan 0.000 0.435 33 V N -0.680 119.396 119.914 0.270 0.000 2.231 33 V HA -0.355 3.765 4.120 0.000 0.000 0.248 33 V C 2.212 178.471 176.094 0.276 0.000 1.054 33 V CA 2.521 65.029 62.300 0.347 0.000 1.015 33 V CB -1.022 31.001 31.823 0.334 0.000 0.638 33 V HN 0.846 nan 8.190 nan 0.000 0.444 34 W N 0.852 122.207 121.300 0.091 0.000 2.374 34 W HA -0.114 4.546 4.660 0.000 0.000 0.288 34 W C 2.182 178.721 176.519 0.033 0.000 1.218 34 W CA 1.650 59.032 57.345 0.061 0.000 1.245 34 W CB -0.229 29.260 29.460 0.048 0.000 1.126 34 W HN 0.185 nan 8.180 nan 0.000 0.545 35 A N -0.261 122.439 122.820 -0.200 0.000 2.021 35 A HA -0.043 4.277 4.320 0.000 0.000 0.216 35 A C 1.898 179.279 177.584 -0.338 0.000 1.163 35 A CA 1.845 53.569 52.037 -0.521 0.000 0.676 35 A CB -1.140 17.696 19.000 -0.273 0.000 0.818 35 A HN 0.390 nan 8.150 nan 0.000 0.453 36 T N -4.950 109.479 114.554 -0.210 0.000 3.023 36 T HA 0.183 4.533 4.350 0.000 0.000 0.253 36 T C -0.005 174.614 174.700 -0.135 0.000 1.038 36 T CA 0.537 62.512 62.100 -0.209 0.000 0.962 36 T CB 0.008 68.694 68.868 -0.303 0.000 1.018 36 T HN 0.321 nan 8.240 nan 0.000 0.521 37 D N 0.530 120.888 120.400 -0.070 0.000 2.718 37 D HA -0.120 4.520 4.640 0.000 0.000 0.242 37 D C -1.015 175.376 176.300 0.151 0.000 1.123 37 D CA 0.316 54.330 54.000 0.024 0.000 0.690 37 D CB -1.392 39.394 40.800 -0.023 0.000 1.059 37 D HN 0.496 nan 8.370 nan 0.000 0.429 38 W N 2.259 123.565 121.300 0.011 0.000 2.838 38 W HA 0.021 4.681 4.660 0.000 0.000 0.412 38 W C 1.538 178.082 176.519 0.042 0.000 1.236 38 W CA -0.031 57.329 57.345 0.025 0.000 1.501 38 W CB -0.532 28.946 29.460 0.031 0.000 1.617 38 W HN 0.255 nan 8.180 nan 0.000 0.496 39 R N 2.476 123.202 120.500 0.378 0.000 2.136 39 R HA -0.294 4.046 4.340 0.000 0.000 0.242 39 R C 2.162 178.536 176.300 0.123 0.000 1.131 39 R CA 2.124 58.347 56.100 0.205 0.000 0.937 39 R CB -1.113 29.299 30.300 0.187 0.000 0.863 39 R HN 0.474 nan 8.270 nan 0.000 0.435 40 L N 1.085 122.330 121.223 0.037 0.000 1.971 40 L HA -0.194 4.146 4.340 0.000 0.000 0.215 40 L C 2.121 178.927 176.870 -0.106 0.000 1.072 40 L CA 1.872 56.656 54.840 -0.093 0.000 0.758 40 L CB -0.327 41.555 42.059 -0.295 0.000 0.889 40 L HN 0.239 nan 8.230 nan 0.000 0.433 41 I N -1.393 119.015 120.570 -0.270 0.000 2.286 41 I HA -0.261 3.909 4.170 0.000 0.000 0.245 41 I C 2.491 178.642 176.117 0.056 0.000 1.104 41 I CA 1.093 62.295 61.300 -0.163 0.000 1.397 41 I CB -0.436 37.416 38.000 -0.248 0.000 1.072 41 I HN 0.308 nan 8.210 nan 0.000 0.417 42 L N 0.672 121.963 121.223 0.112 0.000 2.056 42 L HA -0.214 4.126 4.340 0.000 0.000 0.207 42 L C 2.017 178.974 176.870 0.145 0.000 1.078 42 L CA 1.273 56.199 54.840 0.144 0.000 0.749 42 L CB -0.654 41.494 42.059 0.148 0.000 0.901 42 L HN 0.223 nan 8.230 nan 0.000 0.433 43 D N -0.864 119.619 120.400 0.139 0.000 2.362 43 D HA -0.258 4.382 4.640 0.000 0.000 0.215 43 D C 1.773 178.110 176.300 0.061 0.000 0.978 43 D CA 0.933 54.983 54.000 0.083 0.000 0.921 43 D CB -0.105 40.736 40.800 0.069 0.000 0.895 43 D HN 0.458 nan 8.370 nan 0.000 0.494 44 W N 0.697 121.983 121.300 -0.024 0.000 2.737 44 W HA 0.051 4.711 4.660 0.000 0.000 0.262 44 W C -0.062 176.452 176.519 -0.008 0.000 1.282 44 W CA 0.085 57.416 57.345 -0.023 0.000 1.386 44 W CB 0.544 29.985 29.460 -0.031 0.000 1.099 44 W HN -0.312 nan 8.180 nan 0.000 0.621 45 V N 3.039 123.064 119.914 0.184 0.000 2.521 45 V HA -0.039 4.081 4.120 0.000 0.000 0.286 45 V C -0.974 175.163 176.094 0.071 0.000 1.034 45 V CA -0.790 61.587 62.300 0.129 0.000 1.045 45 V CB 0.360 32.260 31.823 0.128 0.000 0.974 45 V HN -0.176 nan 8.190 nan 0.000 0.480 46 P HA -0.195 nan 4.420 nan 0.000 0.210 46 P C 0.404 177.757 177.300 0.088 0.000 1.151 46 P CA 1.490 64.624 63.100 0.056 0.000 0.949 46 P CB -0.002 31.743 31.700 0.074 0.000 0.786 47 Y N -1.124 119.175 120.300 -0.001 0.000 2.289 47 Y HA 0.317 4.867 4.550 0.000 0.000 0.332 47 Y C 1.344 177.254 175.900 0.018 0.000 1.324 47 Y CA -0.346 57.755 58.100 0.001 0.000 1.478 47 Y CB 0.098 38.564 38.460 0.011 0.000 1.378 47 Y HN -0.067 nan 8.280 nan 0.000 0.558 48 I N 0.759 121.068 120.570 -0.435 0.000 5.592 48 I HA -0.336 3.834 4.170 0.000 0.000 0.126 48 I C -0.589 175.431 176.117 -0.161 0.000 1.815 48 I CA 0.262 61.430 61.300 -0.220 0.000 2.037 48 I CB -1.559 36.458 38.000 0.029 0.000 3.364 48 I HN 0.506 nan 8.210 nan 0.000 0.169 49 N N 1.809 120.368 118.700 -0.234 0.000 2.994 49 N HA 0.326 5.066 4.740 0.000 0.000 0.306 49 N C 1.235 176.658 175.510 -0.144 0.000 1.348 49 N CA 0.744 53.696 53.050 -0.164 0.000 1.109 49 N CB 0.697 39.069 38.487 -0.191 0.000 1.415 49 N HN 0.527 nan 8.380 nan 0.000 0.529 50 G N -0.133 108.602 108.800 -0.108 0.000 3.279 50 G HA2 -0.035 3.925 3.960 0.000 0.000 0.230 50 G HA3 -0.035 3.925 3.960 0.000 0.000 0.230 50 G C 0.656 175.563 174.900 0.011 0.000 1.230 50 G CA -0.073 44.998 45.100 -0.049 0.000 0.891 50 G HN 0.178 nan 8.290 nan 0.000 0.518 51 K N -0.207 120.205 120.400 0.020 0.000 2.972 51 K HA 0.270 4.590 4.320 0.000 0.000 0.209 51 K C 0.474 177.139 176.600 0.108 0.000 1.128 51 K CA -0.949 55.373 56.287 0.059 0.000 1.024 51 K CB 0.379 32.903 32.500 0.041 0.000 0.754 51 K HN 0.062 nan 8.250 nan 0.000 0.454 52 F N 2.079 122.007 119.950 -0.037 0.000 2.512 52 F HA -0.545 3.982 4.527 0.000 0.000 0.233 52 F C 1.515 177.291 175.800 -0.040 0.000 1.309 52 F CA 2.651 60.628 58.000 -0.038 0.000 1.832 52 F CB -0.881 38.101 39.000 -0.030 0.000 0.596 52 F HN 0.258 nan 8.300 nan 0.000 0.383 53 K N 0.000 120.559 120.400 0.264 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.362 56.287 0.125 0.000 0.000 53 K CB 0.000 32.583 32.500 0.139 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000