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 1a3p_1_A DATA FIRST_RESID 4 DATA SEQUENCE PGXPSSYDGY cLNGGVXMHI ESLDSYTcNc VIGYSGDRcQ TRDLR 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 4 P HA 0.000 4.445 4.420 0.041 0.000 0.216 4 P C 0.000 177.337 177.300 0.062 0.000 1.155 4 P CA 0.000 63.127 63.100 0.045 0.000 0.800 4 P CB 0.000 31.723 31.700 0.039 0.000 0.726 8 S N -0.526 115.207 115.700 0.054 0.000 2.511 8 S HA -0.201 4.266 4.470 -0.005 0.000 0.282 8 S C -0.124 174.439 174.600 -0.063 0.000 1.179 8 S CA 1.944 60.151 58.200 0.011 0.000 1.125 8 S CB 0.204 63.425 63.200 0.035 0.000 1.035 8 S HN -0.180 8.168 8.310 0.064 0.000 0.452 9 S N -2.345 113.336 115.700 -0.031 0.000 2.614 9 S HA 0.090 4.291 4.470 -0.448 0.000 0.275 9 S C -2.167 172.411 174.600 -0.036 0.000 1.161 9 S CA -0.732 57.367 58.200 -0.167 0.000 0.969 9 S CB 0.755 63.932 63.200 -0.038 0.000 1.059 9 S HN -0.652 7.681 8.310 0.086 0.029 0.482 10 Y N 0.273 120.546 120.300 -0.046 0.000 2.699 10 Y HA 0.333 4.954 4.550 0.119 0.000 0.282 10 Y C -1.661 174.287 175.900 0.080 0.000 1.058 10 Y CA -2.667 55.386 58.100 -0.079 0.000 1.194 10 Y CB -0.092 37.990 38.460 -0.630 0.000 1.193 10 Y HN 0.065 7.636 8.280 -1.182 0.000 0.562 11 D N 2.364 122.810 120.400 0.076 0.000 2.193 11 D HA 0.145 4.849 4.640 0.107 0.000 0.244 11 D C 0.566 176.961 176.300 0.158 0.000 1.064 11 D CA -0.203 53.842 54.000 0.074 0.000 0.845 11 D CB 1.803 42.579 40.800 -0.039 0.000 1.148 11 D HN -0.850 7.453 8.370 0.028 0.084 0.464 12 G N 4.547 113.435 108.800 0.146 0.000 2.422 12 G HA2 -0.398 3.628 3.960 0.111 0.000 0.301 12 G HA3 -0.398 3.607 3.960 0.076 0.000 0.301 12 G C -0.188 174.803 174.900 0.152 0.000 0.981 12 G CA 1.296 46.468 45.100 0.120 0.000 0.994 12 G HN 0.572 8.941 8.290 0.132 0.000 0.514 13 Y N -2.231 118.138 120.300 0.115 0.000 2.510 13 Y HA -0.121 4.480 4.550 0.085 0.000 0.273 13 Y C -1.755 174.201 175.900 0.093 0.000 1.119 13 Y CA 1.802 59.982 58.100 0.133 0.000 1.286 13 Y CB 0.690 39.328 38.460 0.296 0.000 1.061 13 Y HN -0.150 8.329 8.280 0.367 0.021 0.542 14 c N -5.349 113.399 118.600 0.247 0.000 2.779 14 c HA 0.143 4.770 4.570 0.096 0.000 0.314 14 c C -0.885 173.256 174.090 0.086 0.000 1.231 14 c CA -1.597 54.829 56.329 0.162 0.000 1.652 14 c CB 3.559 46.209 42.510 0.233 0.000 2.198 14 c HN -0.969 7.373 8.230 0.258 0.043 0.483 15 L N -0.014 121.238 121.223 0.049 0.000 2.425 15 L HA 0.107 4.455 4.340 0.012 0.000 0.215 15 L C 0.100 176.986 176.870 0.026 0.000 1.065 15 L CA 1.631 56.477 54.840 0.011 0.000 0.842 15 L CB 1.365 43.395 42.059 -0.047 0.000 1.033 15 L HN 0.640 8.902 8.230 0.053 0.000 0.474 16 N N -2.319 116.430 118.700 0.083 0.000 3.341 16 N HA 0.036 4.848 4.740 0.119 0.000 0.254 16 N C 0.333 175.968 175.510 0.208 0.000 1.221 16 N CA 0.863 54.011 53.050 0.164 0.000 1.272 16 N CB 1.202 39.834 38.487 0.242 0.000 1.030 16 N HN -0.860 7.579 8.380 0.098 0.000 0.979 17 G N 0.087 109.049 108.800 0.270 0.000 2.462 17 G HA2 -0.146 3.877 3.960 0.104 0.000 0.220 17 G HA3 -0.146 3.987 3.960 0.109 -0.107 0.220 17 G C 0.999 175.967 174.900 0.113 0.000 1.121 17 G CA 0.419 45.603 45.100 0.141 0.000 0.758 17 G HN -0.009 8.530 8.290 0.416 0.000 0.559 18 G N 2.177 111.058 108.800 0.135 0.000 1.993 18 G HA2 -0.318 3.731 3.960 0.149 0.000 0.241 18 G HA3 -0.318 3.731 3.960 0.148 0.000 0.241 18 G C -0.063 174.912 174.900 0.125 0.000 0.727 18 G CA 0.724 45.907 45.100 0.139 0.000 1.019 18 G HN -0.542 7.802 8.290 0.158 0.041 0.367 22 H N 4.244 123.378 119.070 0.107 0.000 2.955 22 H HA 0.138 4.826 4.556 0.220 0.000 0.290 22 H C -0.937 174.434 175.328 0.071 0.000 1.047 22 H CA 0.567 56.686 56.048 0.117 0.000 1.484 22 H CB 0.421 30.212 29.762 0.048 0.000 1.501 22 H HN 0.423 8.835 8.280 0.219 0.000 0.521 23 I N 8.790 129.529 120.570 0.282 0.000 3.884 23 I HA 0.055 4.243 4.170 0.030 0.000 0.330 23 I C 0.194 176.321 176.117 0.016 0.000 1.451 23 I CA -1.635 59.717 61.300 0.086 0.000 1.165 23 I CB 0.261 38.311 38.000 0.083 0.000 1.097 23 I HN 0.855 9.228 8.210 0.407 0.081 0.404 24 E N 1.694 121.800 120.200 -0.156 0.000 2.172 24 E HA -0.457 4.067 4.350 0.064 -0.136 0.213 24 E C 0.247 176.796 176.600 -0.085 0.000 1.051 24 E CA 3.278 59.567 56.400 -0.184 0.000 0.860 24 E CB -0.497 28.851 29.700 -0.586 0.000 0.755 24 E HN -0.543 7.495 8.360 -0.358 0.108 0.462 25 S N -2.595 113.033 115.700 -0.119 0.000 2.429 25 S HA -0.274 4.155 4.470 -0.068 0.000 0.251 25 S C 1.353 175.937 174.600 -0.026 0.000 1.104 25 S CA 2.513 60.675 58.200 -0.063 0.000 1.130 25 S CB 0.121 63.289 63.200 -0.053 0.000 1.000 25 S HN 0.149 8.332 8.310 -0.193 0.011 0.449 26 L N -6.767 114.450 121.223 -0.010 0.000 2.653 26 L HA 0.256 4.597 4.340 0.002 0.000 0.230 26 L C 0.824 177.706 176.870 0.019 0.000 1.055 26 L CA 1.101 55.945 54.840 0.005 0.000 0.880 26 L CB 1.377 43.442 42.059 0.010 0.000 1.195 26 L HN 0.056 8.140 8.230 -0.011 0.139 0.492 27 D N -3.352 117.068 120.400 0.034 0.000 2.662 27 D HA 0.096 4.765 4.640 0.047 0.000 0.132 27 D C -0.542 175.820 176.300 0.104 0.000 1.465 27 D CA 0.615 54.650 54.000 0.057 0.000 1.524 27 D CB 2.983 43.814 40.800 0.052 0.000 1.871 27 D HN 0.324 8.550 8.370 0.032 0.163 0.213 28 S N -1.258 114.533 115.700 0.151 0.000 4.247 28 S HA -0.046 4.668 4.470 0.406 0.000 0.246 28 S C -1.676 173.155 174.600 0.383 0.000 1.061 28 S CA -0.130 58.234 58.200 0.274 0.000 1.277 28 S CB 0.191 63.490 63.200 0.165 0.000 1.801 28 S HN -0.353 8.029 8.310 0.120 0.000 0.614 29 Y N 3.204 123.549 120.300 0.074 0.000 2.342 29 Y HA 0.495 5.109 4.550 0.108 0.000 0.334 29 Y C -2.106 173.790 175.900 -0.005 0.000 1.067 29 Y CA -0.732 57.336 58.100 -0.054 0.000 1.128 29 Y CB 1.845 40.101 38.460 -0.341 0.000 1.200 29 Y HN 0.009 8.382 8.280 0.155 0.000 0.464 30 T N 5.961 120.259 114.554 -0.426 0.000 2.647 30 T HA 0.308 4.295 4.350 -0.604 0.000 0.295 30 T C -2.587 172.037 174.700 -0.127 0.000 1.126 30 T CA -1.510 60.342 62.100 -0.413 0.000 1.040 30 T CB 2.681 71.505 68.868 -0.074 0.000 1.472 30 T HN 0.551 8.760 8.240 0.128 0.107 0.500 31 c N -0.704 117.913 118.600 0.027 0.000 2.779 31 c HA 0.421 5.208 4.570 0.173 -0.113 0.314 31 c C -1.184 172.960 174.090 0.092 0.000 1.231 31 c CA -1.365 55.043 56.329 0.131 0.000 1.652 31 c CB 3.717 46.342 42.510 0.192 0.000 2.198 31 c HN 0.324 8.570 8.230 0.027 0.000 0.483 32 N N 1.869 120.623 118.700 0.090 0.000 2.444 32 N HA 0.175 4.948 4.740 0.055 0.000 0.262 32 N C -1.034 174.518 175.510 0.069 0.000 0.974 32 N CA -1.008 52.080 53.050 0.064 0.000 0.933 32 N CB 1.148 39.664 38.487 0.049 0.000 1.137 32 N HN 0.228 8.599 8.380 0.103 0.071 0.498 33 c N 4.379 123.021 118.600 0.070 0.000 2.325 33 c HA 0.129 4.733 4.570 0.107 0.031 0.370 33 c C -0.772 173.338 174.090 0.032 0.000 1.217 33 c CA -0.710 55.674 56.329 0.091 0.000 2.254 33 c CB 1.619 44.210 42.510 0.135 0.000 2.282 33 c HN 0.486 8.753 8.230 0.061 0.000 0.564 34 V N 0.739 120.640 119.914 -0.021 0.000 3.139 34 V HA -0.027 4.035 4.120 -0.097 0.000 0.307 34 V C 1.458 177.467 176.094 -0.142 0.000 1.095 34 V CA -0.604 61.600 62.300 -0.160 0.000 1.160 34 V CB 1.055 32.628 31.823 -0.416 0.000 1.003 34 V HN -0.006 8.208 8.190 0.040 0.000 0.489 35 I N 5.319 125.811 120.570 -0.129 0.000 2.367 35 I HA -0.253 3.890 4.170 -0.046 0.000 0.256 35 I C -0.567 175.503 176.117 -0.078 0.000 1.132 35 I CA 2.215 63.465 61.300 -0.082 0.000 1.397 35 I CB 0.012 37.966 38.000 -0.077 0.000 1.074 35 I HN 0.432 8.563 8.210 -0.131 0.000 0.435 36 G N -3.243 105.456 108.800 -0.169 0.000 2.796 36 G HA2 0.044 4.001 3.960 -0.005 0.000 0.210 36 G HA3 0.044 4.110 3.960 -0.143 -0.192 0.210 36 G C -1.651 173.346 174.900 0.162 0.000 1.146 36 G CA 0.378 45.434 45.100 -0.074 0.000 0.779 36 G HN 0.059 8.113 8.290 -0.300 0.055 0.535 37 Y N -1.742 118.561 120.300 0.006 0.000 2.328 37 Y HA 0.761 5.580 4.550 0.002 -0.268 0.337 37 Y C -0.967 174.936 175.900 0.004 0.000 0.966 37 Y CA -3.026 55.077 58.100 0.005 0.000 1.136 37 Y CB 0.627 39.092 38.460 0.008 0.000 1.170 37 Y HN -0.261 7.821 8.280 -0.100 0.138 0.470 38 S N 2.282 118.071 115.700 0.148 0.000 4.353 38 S HA 0.192 4.710 4.470 0.079 0.000 0.229 38 S C 0.286 174.914 174.600 0.046 0.000 1.098 38 S CA -1.153 57.094 58.200 0.079 0.000 1.695 38 S CB 1.976 65.209 63.200 0.055 0.000 1.097 38 S HN 0.444 8.837 8.310 0.138 0.000 0.745 39 G N -0.480 108.336 108.800 0.025 0.000 2.196 39 G HA2 -0.289 3.672 3.960 0.002 0.000 0.268 39 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.268 39 G C -0.653 174.244 174.900 -0.005 0.000 0.975 39 G CA 1.518 46.621 45.100 0.004 0.000 0.648 39 G HN 0.192 8.499 8.290 0.027 0.000 0.538 40 D N -4.970 115.434 120.400 0.008 0.000 2.802 40 D HA -0.440 4.211 4.640 0.018 0.000 0.191 40 D C -1.392 174.905 176.300 -0.005 0.000 0.962 40 D CA 2.002 56.003 54.000 0.003 0.000 1.004 40 D CB -0.508 40.283 40.800 -0.015 0.000 1.055 40 D HN -0.029 8.233 8.370 0.024 0.123 0.451 41 R N -3.486 117.008 120.500 -0.010 0.000 2.526 41 R HA 0.303 4.647 4.340 0.007 0.000 0.346 41 R C -1.211 175.099 176.300 0.016 0.000 0.926 41 R CA -0.708 55.379 56.100 -0.022 0.000 1.147 41 R CB 1.411 31.644 30.300 -0.111 0.000 1.629 41 R HN -0.492 7.711 8.270 -0.002 0.066 0.516 42 c N -3.776 114.853 118.600 0.048 0.000 4.432 42 c HA -0.283 4.328 4.570 0.145 0.045 0.294 42 c C 0.280 174.347 174.090 -0.038 0.000 1.398 42 c CA 0.428 56.808 56.329 0.085 0.000 1.988 42 c CB -3.770 38.837 42.510 0.161 0.000 1.251 42 c HN 0.447 8.707 8.230 0.049 0.000 0.791 43 Q N -3.612 116.163 119.800 -0.040 0.000 2.354 43 Q HA -0.160 4.124 4.340 -0.092 0.000 0.203 43 Q C 0.347 176.300 176.000 -0.078 0.000 0.933 43 Q CA 1.581 57.341 55.803 -0.073 0.000 0.901 43 Q CB 0.920 29.620 28.738 -0.064 0.000 1.007 43 Q HN -0.367 7.867 8.270 -0.016 0.026 0.495 44 T N 3.127 117.654 114.554 -0.045 0.000 3.254 44 T HA 0.125 4.448 4.350 -0.045 0.000 0.385 44 T C -1.838 172.859 174.700 -0.005 0.000 1.528 44 T CA -1.667 60.417 62.100 -0.026 0.000 1.212 44 T CB -0.443 68.424 68.868 -0.000 0.000 1.145 44 T HN -0.690 7.501 8.240 -0.018 0.038 0.631 45 R N 7.033 127.461 120.500 -0.120 0.000 2.441 45 R HA -0.051 4.258 4.340 -0.051 0.000 0.300 45 R C -0.630 175.709 176.300 0.065 0.000 1.284 45 R CA 0.142 56.100 56.100 -0.237 0.000 1.069 45 R CB -0.323 29.526 30.300 -0.752 0.000 1.087 45 R HN -0.035 8.117 8.270 -0.157 0.024 0.519 46 D N 4.539 125.072 120.400 0.220 0.000 2.845 46 D HA -0.028 4.663 4.640 0.085 0.000 0.235 46 D C -0.286 176.132 176.300 0.196 0.000 1.158 46 D CA -1.368 52.717 54.000 0.142 0.000 0.990 46 D CB -1.091 39.768 40.800 0.097 0.000 1.094 46 D HN 0.586 9.061 8.370 0.305 0.078 0.486 47 L N 0.052 121.421 121.223 0.243 0.000 8.040 47 L HA -0.383 4.258 4.340 0.502 0.000 0.458 47 L C -0.390 176.558 176.870 0.129 0.000 1.776 47 L CA 1.591 56.587 54.840 0.260 0.000 0.447 47 L CB -0.673 41.471 42.059 0.142 0.000 1.404 47 L HN -0.202 8.044 8.230 0.180 0.092 0.239 48 R N 0.000 120.543 120.500 0.072 0.000 2.786 48 R HA 0.000 4.344 4.340 0.007 0.000 0.208 48 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 48 R CB 0.000 30.302 30.300 0.004 0.000 0.687 48 R HN 0.000 8.303 8.270 0.091 0.022 0.535