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 1pyv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRRLLASLL RQSAQRGGGL ISRSLGNSIP KSASRASSRA SPKGFLLNRA DATA SEQUENCE VQY 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 A HA 0.000 4.272 4.320 -0.080 0.000 0.244 1 A C 0.000 177.544 177.584 -0.066 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 S N 0.120 115.771 115.700 -0.082 0.000 2.626 2 S HA 0.332 4.754 4.470 -0.081 0.000 0.275 2 S C 0.319 174.868 174.600 -0.086 0.000 1.175 2 S CA 0.098 58.260 58.200 -0.063 0.000 0.982 2 S CB 1.812 65.013 63.200 0.003 0.000 1.093 2 S HN -0.146 8.115 8.310 -0.083 0.000 0.472 3 R N 4.637 125.048 120.500 -0.149 0.000 1.242 3 R HA -0.469 3.852 4.340 -0.032 0.000 0.031 3 R C 1.152 177.352 176.300 -0.167 0.000 0.958 3 R CA 2.700 58.744 56.100 -0.093 0.000 1.982 3 R CB -1.053 29.260 30.300 0.022 0.000 0.179 3 R HN 0.632 8.759 8.270 -0.239 0.000 0.729 4 R N 0.172 120.603 120.500 -0.115 0.000 2.193 4 R HA -0.194 4.102 4.340 -0.073 0.000 0.229 4 R C 1.927 178.142 176.300 -0.143 0.000 1.110 4 R CA 1.850 57.891 56.100 -0.098 0.000 0.988 4 R CB -0.364 29.898 30.300 -0.063 0.000 0.871 4 R HN 0.171 8.328 8.270 -0.084 0.063 0.458 5 L N -1.574 119.514 121.223 -0.225 0.000 2.072 5 L HA -0.150 4.095 4.340 -0.159 0.000 0.205 5 L C 1.264 177.954 176.870 -0.300 0.000 1.079 5 L CA 2.618 57.310 54.840 -0.246 0.000 0.752 5 L CB -0.538 41.360 42.059 -0.268 0.000 0.906 5 L HN -0.236 7.802 8.230 -0.256 0.039 0.436 6 L N -2.771 118.150 121.223 -0.503 0.000 2.263 6 L HA -0.294 3.829 4.340 -0.362 0.000 0.216 6 L C 1.112 177.911 176.870 -0.118 0.000 1.111 6 L CA 2.875 57.485 54.840 -0.384 0.000 0.773 6 L CB -1.253 40.576 42.059 -0.383 0.000 0.906 6 L HN -0.524 7.209 8.230 -0.674 0.092 0.439 7 A N -0.476 122.279 122.820 -0.108 0.000 1.835 7 A HA -0.341 3.968 4.320 -0.018 0.000 0.215 7 A C 2.387 179.948 177.584 -0.038 0.000 1.199 7 A CA 3.408 55.417 52.037 -0.047 0.000 0.615 7 A CB -1.389 17.585 19.000 -0.044 0.000 0.838 7 A HN -0.652 7.249 8.150 -0.147 0.161 0.444 8 S N -1.546 114.122 115.700 -0.053 0.000 2.402 8 S HA -0.284 4.170 4.470 -0.026 0.000 0.233 8 S C 2.191 176.774 174.600 -0.028 0.000 1.030 8 S CA 3.284 61.462 58.200 -0.038 0.000 1.003 8 S CB -0.356 62.817 63.200 -0.045 0.000 0.813 8 S HN -0.226 8.040 8.310 -0.072 0.000 0.477 9 L N -0.918 120.282 121.223 -0.038 0.000 2.093 9 L HA -0.173 4.163 4.340 -0.007 0.000 0.208 9 L C 1.910 178.789 176.870 0.015 0.000 1.085 9 L CA 2.598 57.432 54.840 -0.010 0.000 0.755 9 L CB -1.499 40.554 42.059 -0.010 0.000 0.904 9 L HN -0.083 7.993 8.230 -0.069 0.112 0.435 10 L N -0.170 121.063 121.223 0.017 0.000 2.130 10 L HA -0.120 4.245 4.340 0.041 0.000 0.200 10 L C 1.756 178.637 176.870 0.018 0.000 1.075 10 L CA 2.721 57.581 54.840 0.032 0.000 0.768 10 L CB -0.641 41.447 42.059 0.048 0.000 0.933 10 L HN -0.084 8.021 8.230 0.003 0.127 0.451 11 R N -1.514 118.991 120.500 0.008 0.000 2.159 11 R HA -0.440 3.905 4.340 0.008 0.000 0.237 11 R C 2.165 178.467 176.300 0.003 0.000 1.131 11 R CA 3.478 59.581 56.100 0.004 0.000 0.982 11 R CB -0.726 29.573 30.300 -0.002 0.000 0.868 11 R HN 0.827 8.974 8.270 0.003 0.125 0.453 12 Q N -1.074 118.727 119.800 0.002 0.000 2.163 12 Q HA -0.177 4.163 4.340 0.000 0.000 0.198 12 Q C 1.821 177.824 176.000 0.006 0.000 0.954 12 Q CA 2.552 58.356 55.803 0.002 0.000 0.851 12 Q CB -0.109 28.628 28.738 -0.001 0.000 0.928 12 Q HN -0.070 8.078 8.270 0.001 0.123 0.459 13 S N -1.562 114.145 115.700 0.011 0.000 2.496 13 S HA -0.175 4.302 4.470 0.010 0.000 0.224 13 S C 0.783 175.389 174.600 0.010 0.000 0.996 13 S CA 2.485 60.692 58.200 0.013 0.000 0.927 13 S CB 0.039 63.251 63.200 0.021 0.000 0.774 13 S HN -0.755 7.458 8.310 0.014 0.105 0.524 14 A N 1.351 124.177 122.820 0.010 0.000 1.855 14 A HA -0.143 4.181 4.320 0.008 0.000 0.213 14 A C 1.884 179.471 177.584 0.005 0.000 1.195 14 A CA 2.774 54.816 52.037 0.009 0.000 0.610 14 A CB -0.615 18.392 19.000 0.011 0.000 0.837 14 A HN 0.445 8.377 8.150 0.011 0.224 0.444 15 Q N -1.036 118.766 119.800 0.004 0.000 2.368 15 Q HA -0.304 4.038 4.340 0.002 0.000 0.210 15 Q C 1.388 177.389 176.000 0.002 0.000 0.982 15 Q CA 2.616 58.420 55.803 0.002 0.000 0.884 15 Q CB -0.325 28.413 28.738 0.001 0.000 0.933 15 Q HN -0.347 7.926 8.270 0.005 0.000 0.460 16 R N -1.258 119.243 120.500 0.003 0.000 2.359 16 R HA 0.071 4.412 4.340 0.001 0.000 0.231 16 R C 0.634 176.934 176.300 0.001 0.000 0.913 16 R CA -1.175 54.926 56.100 0.002 0.000 1.075 16 R CB 0.297 30.599 30.300 0.003 0.000 1.087 16 R HN -0.447 7.665 8.270 0.004 0.160 0.515 17 G N -0.368 108.433 108.800 0.001 0.000 2.498 17 G HA2 -0.268 3.703 3.960 -0.001 0.000 0.229 17 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.229 17 G C -0.057 174.841 174.900 -0.002 0.000 1.156 17 G CA 0.401 45.500 45.100 -0.001 0.000 0.680 17 G HN 0.579 8.654 8.290 0.002 0.216 0.512 18 G N 1.896 110.695 108.800 -0.001 0.000 2.761 18 G HA2 -0.064 3.996 3.960 0.002 0.000 0.230 18 G HA3 -0.064 3.891 3.960 -0.007 0.000 0.230 18 G C -1.281 173.618 174.900 -0.002 0.000 1.659 18 G CA -0.426 44.673 45.100 -0.002 0.000 0.998 18 G HN -0.430 7.763 8.290 0.000 0.097 0.506 19 G N -1.591 107.210 108.800 0.001 0.000 3.108 19 G HA2 0.442 4.402 3.960 0.001 0.000 0.268 19 G HA3 0.442 4.402 3.960 0.001 0.000 0.268 19 G C -1.517 173.386 174.900 0.006 0.000 1.361 19 G CA -1.730 43.371 45.100 0.002 0.000 1.047 19 G HN -0.716 7.576 8.290 0.003 0.000 0.540 20 L N -2.735 118.491 121.223 0.006 0.000 3.678 20 L HA -0.267 4.077 4.340 0.007 0.000 0.425 20 L C -0.939 175.938 176.870 0.012 0.000 1.240 20 L CA 0.853 55.697 54.840 0.008 0.000 0.876 20 L CB -1.603 40.460 42.059 0.007 0.000 1.766 20 L HN 0.560 8.793 8.230 0.004 0.000 0.917 21 I N -8.190 112.388 120.570 0.012 0.000 5.068 21 I HA -0.129 4.053 4.170 0.019 0.000 0.349 21 I C -1.226 174.900 176.117 0.015 0.000 0.682 21 I CA 0.512 61.823 61.300 0.018 0.000 1.616 21 I CB 0.586 38.601 38.000 0.025 0.000 3.108 21 I HN -0.161 8.055 8.210 0.009 -0.001 0.978 22 S N 0.485 116.190 115.700 0.008 0.000 2.353 22 S HA -0.313 4.158 4.470 0.002 0.000 0.222 22 S C 1.444 176.044 174.600 0.001 0.000 1.035 22 S CA 2.856 61.057 58.200 0.002 0.000 1.025 22 S CB -0.011 63.186 63.200 -0.005 0.000 0.902 22 S HN -0.160 8.154 8.310 0.007 0.000 0.440 23 R N -1.123 119.378 120.500 0.002 0.000 2.225 23 R HA 0.074 4.414 4.340 0.001 0.000 0.194 23 R C 1.535 177.838 176.300 0.004 0.000 0.949 23 R CA 0.687 56.788 56.100 0.001 0.000 1.088 23 R CB 0.374 30.673 30.300 -0.001 0.000 1.106 23 R HN 0.043 8.314 8.270 0.002 0.000 0.566 24 S N 1.134 116.837 115.700 0.006 0.000 2.531 24 S HA -0.315 4.159 4.470 0.006 0.000 0.235 24 S C 2.124 176.730 174.600 0.009 0.000 1.061 24 S CA 3.499 61.703 58.200 0.007 0.000 1.250 24 S CB -0.150 63.055 63.200 0.008 0.000 1.183 24 S HN 0.053 8.366 8.310 0.005 0.000 0.413 25 L N -0.768 120.462 121.223 0.013 0.000 2.353 25 L HA -0.113 4.235 4.340 0.014 0.000 0.220 25 L C 2.311 179.189 176.870 0.014 0.000 1.133 25 L CA 2.403 57.253 54.840 0.016 0.000 0.798 25 L CB -0.655 41.417 42.059 0.022 0.000 0.922 25 L HN 0.085 8.323 8.230 0.014 0.000 0.445 26 G N -3.005 105.802 108.800 0.012 0.000 2.920 26 G HA2 -0.199 3.768 3.960 0.012 0.000 0.208 26 G HA3 -0.199 3.948 3.960 0.008 -0.183 0.208 26 G C 1.151 176.055 174.900 0.007 0.000 1.159 26 G CA 0.659 45.765 45.100 0.010 0.000 0.784 26 G HN -0.059 8.166 8.290 0.011 0.072 0.535 27 N N 0.920 119.624 118.700 0.006 0.000 2.453 27 N HA -0.128 4.614 4.740 0.003 0.000 0.183 27 N C -0.025 175.488 175.510 0.005 0.000 1.041 27 N CA 1.714 54.767 53.050 0.005 0.000 0.900 27 N CB 0.537 39.027 38.487 0.004 0.000 0.961 27 N HN 0.086 8.277 8.380 0.007 0.193 0.443 28 S N -2.524 113.180 115.700 0.006 0.000 2.612 28 S HA 0.183 4.656 4.470 0.005 0.000 0.203 28 S C -1.401 173.204 174.600 0.007 0.000 0.965 28 S CA -0.464 57.740 58.200 0.006 0.000 1.157 28 S CB 0.277 63.480 63.200 0.006 0.000 1.526 28 S HN -0.658 7.616 8.310 0.008 0.040 0.423 29 I N 3.557 124.132 120.570 0.008 0.000 2.406 29 I HA 0.111 4.287 4.170 0.011 0.000 0.249 29 I C -0.719 175.401 176.117 0.006 0.000 1.122 29 I CA 3.917 65.223 61.300 0.009 0.000 1.431 29 I CB -0.532 37.474 38.000 0.011 0.000 1.087 29 I HN -0.599 7.615 8.210 0.007 0.000 0.424 30 P HA -0.100 4.322 4.420 0.003 0.000 0.222 30 P C 0.018 177.319 177.300 0.002 0.000 1.153 30 P CA 1.825 64.927 63.100 0.003 0.000 0.798 30 P CB -0.672 31.030 31.700 0.003 0.000 0.796 31 K N -3.940 116.462 120.400 0.003 0.000 2.476 31 K HA 0.047 4.368 4.320 0.002 0.000 0.196 31 K C -0.412 176.190 176.600 0.004 0.000 1.025 31 K CA -0.269 56.020 56.287 0.003 0.000 1.138 31 K CB -1.123 31.379 32.500 0.004 0.000 0.860 31 K HN -0.473 7.651 8.250 0.004 0.129 0.515 32 S N -2.174 113.528 115.700 0.004 0.000 3.695 32 S HA -0.415 4.056 4.470 0.003 0.000 0.310 32 S C -0.826 173.778 174.600 0.007 0.000 1.166 32 S CA 0.534 58.736 58.200 0.004 0.000 0.882 32 S CB -0.811 62.390 63.200 0.003 0.000 0.949 32 S HN -0.410 7.701 8.310 0.003 0.201 0.540 33 A N -3.563 119.263 122.820 0.009 0.000 2.860 33 A HA -0.446 3.988 4.320 0.012 -0.107 0.267 33 A C -0.376 177.214 177.584 0.010 0.000 1.421 33 A CA 1.001 53.045 52.037 0.012 0.000 0.831 33 A CB -1.701 17.309 19.000 0.016 0.000 1.041 33 A HN 0.563 8.630 8.150 0.008 0.088 0.623 34 S N -2.148 113.557 115.700 0.008 0.000 2.420 34 S HA -0.324 4.150 4.470 0.007 0.000 0.237 34 S C 1.218 175.822 174.600 0.007 0.000 1.023 34 S CA 2.547 60.751 58.200 0.007 0.000 0.991 34 S CB 0.135 63.338 63.200 0.005 0.000 0.792 34 S HN -0.016 8.167 8.310 0.007 0.132 0.488 35 R N 0.119 120.623 120.500 0.007 0.000 4.394 35 R HA -0.068 4.276 4.340 0.006 0.000 0.257 35 R C -1.926 174.379 176.300 0.009 0.000 1.727 35 R CA -0.687 55.417 56.100 0.007 0.000 1.497 35 R CB -1.746 28.558 30.300 0.006 0.000 1.406 35 R HN 0.135 8.384 8.270 0.008 0.026 0.745 36 A N -1.115 121.711 122.820 0.010 0.000 1.497 36 A HA 0.371 4.697 4.320 0.011 0.000 0.153 36 A C -0.576 177.014 177.584 0.011 0.000 1.527 36 A CA 0.506 52.550 52.037 0.011 0.000 2.655 36 A CB 0.672 19.681 19.000 0.015 0.000 2.828 36 A HN -0.363 7.720 8.150 0.009 0.073 1.298 37 S N -1.923 113.784 115.700 0.013 0.000 2.260 37 S HA -0.558 3.920 4.470 0.013 0.000 0.243 37 S C 1.566 176.173 174.600 0.012 0.000 1.065 37 S CA 2.604 60.812 58.200 0.012 0.000 2.199 37 S CB -1.882 61.324 63.200 0.009 0.000 1.307 37 S HN 0.280 8.599 8.310 0.015 0.000 0.497 38 S N 3.370 119.076 115.700 0.010 0.000 2.393 38 S HA -0.270 4.205 4.470 0.009 0.000 0.235 38 S C 0.322 174.929 174.600 0.011 0.000 1.061 38 S CA 2.728 60.934 58.200 0.009 0.000 1.129 38 S CB 0.348 63.553 63.200 0.008 0.000 1.011 38 S HN 0.181 8.451 8.310 0.009 0.046 0.436 39 R N -0.828 119.680 120.500 0.013 0.000 2.629 39 R HA 0.100 4.449 4.340 0.015 0.000 0.277 39 R C -1.652 174.661 176.300 0.021 0.000 1.637 39 R CA -0.464 55.645 56.100 0.016 0.000 1.663 39 R CB -0.230 30.078 30.300 0.013 0.000 1.228 39 R HN -0.327 7.951 8.270 0.013 0.000 0.632 40 A N -0.460 122.374 122.820 0.025 0.000 2.508 40 A HA 0.336 4.676 4.320 0.033 0.000 0.250 40 A C 0.344 177.954 177.584 0.042 0.000 1.208 40 A CA 0.251 52.306 52.037 0.031 0.000 0.960 40 A CB 1.406 20.421 19.000 0.025 0.000 1.099 40 A HN -0.275 7.888 8.150 0.022 0.000 0.542 41 S N 0.358 116.082 115.700 0.040 0.000 2.336 41 S HA 0.025 4.528 4.470 0.055 0.000 0.216 41 S C -0.676 173.964 174.600 0.067 0.000 1.032 41 S CA 5.066 63.296 58.200 0.050 0.000 0.973 41 S CB -1.610 61.611 63.200 0.035 0.000 0.888 41 S HN 0.465 8.794 8.310 0.031 0.000 0.455 42 P HA 0.120 4.558 4.420 0.030 0.000 0.221 42 P C 0.791 178.130 177.300 0.064 0.000 1.155 42 P CA 1.936 65.057 63.100 0.036 0.000 0.812 42 P CB -0.240 31.465 31.700 0.008 0.000 0.801 43 K N -3.975 116.463 120.400 0.063 0.000 2.314 43 K HA -0.034 4.331 4.320 0.075 0.000 0.198 43 K C 2.351 179.009 176.600 0.096 0.000 1.045 43 K CA 1.188 57.518 56.287 0.071 0.000 0.988 43 K CB -1.424 31.103 32.500 0.046 0.000 0.783 43 K HN 0.171 8.451 8.250 0.050 0.000 0.484 44 G N 0.563 109.421 108.800 0.096 0.000 2.480 44 G HA2 -0.308 3.689 3.960 0.060 0.000 0.216 44 G HA3 -0.308 3.800 3.960 0.080 -0.099 0.216 44 G C 0.826 175.800 174.900 0.124 0.000 1.200 44 G CA 2.014 47.167 45.100 0.089 0.000 0.782 44 G HN -0.432 7.678 8.290 0.085 0.231 0.554 45 F N 2.299 122.256 119.950 0.011 0.000 2.154 45 F HA -0.311 4.223 4.527 0.010 0.000 0.301 45 F C 1.179 176.990 175.800 0.018 0.000 1.087 45 F CA 3.031 61.038 58.000 0.012 0.000 1.274 45 F CB 0.326 39.332 39.000 0.009 0.000 1.009 45 F HN -0.788 7.690 8.300 0.297 0.000 0.485 46 L N -2.348 119.085 121.223 0.350 0.000 2.375 46 L HA -0.093 4.430 4.340 0.304 0.000 0.215 46 L C 1.389 178.333 176.870 0.123 0.000 1.108 46 L CA 2.076 57.063 54.840 0.245 0.000 0.830 46 L CB 0.263 42.434 42.059 0.188 0.000 0.959 46 L HN -0.551 7.751 8.230 0.295 0.105 0.457 47 L N -1.148 120.129 121.223 0.091 0.000 2.341 47 L HA -0.204 4.169 4.340 0.054 0.000 0.214 47 L C 1.751 178.636 176.870 0.024 0.000 1.115 47 L CA 2.244 57.115 54.840 0.052 0.000 0.820 47 L CB -1.089 40.996 42.059 0.044 0.000 0.944 47 L HN 0.331 8.355 8.230 0.107 0.271 0.452 48 N N -0.544 118.152 118.700 -0.007 0.000 2.300 48 N HA -0.229 4.492 4.740 -0.032 0.000 0.179 48 N C 1.919 177.395 175.510 -0.057 0.000 1.016 48 N CA 2.770 55.786 53.050 -0.056 0.000 0.876 48 N CB 0.160 38.566 38.487 -0.134 0.000 0.979 48 N HN 0.561 8.722 8.380 -0.002 0.218 0.432 49 R N -0.323 120.150 120.500 -0.044 0.000 2.148 49 R HA -0.151 4.150 4.340 -0.066 0.000 0.223 49 R C 1.510 177.880 176.300 0.116 0.000 1.088 49 R CA 2.594 58.694 56.100 -0.000 0.000 0.985 49 R CB -0.156 30.170 30.300 0.043 0.000 0.880 49 R HN -0.619 7.544 8.270 -0.030 0.090 0.451 50 A N 0.011 122.895 122.820 0.106 0.000 1.972 50 A HA -0.172 4.249 4.320 0.167 0.000 0.219 50 A C 1.411 179.053 177.584 0.096 0.000 1.169 50 A CA 2.799 54.904 52.037 0.113 0.000 0.635 50 A CB -0.805 18.231 19.000 0.060 0.000 0.810 50 A HN -0.416 7.664 8.150 0.072 0.114 0.446 51 V N -1.378 118.571 119.914 0.057 0.000 2.878 51 V HA -0.154 3.991 4.120 0.042 0.000 0.250 51 V C 1.382 177.501 176.094 0.042 0.000 1.075 51 V CA 1.927 64.251 62.300 0.039 0.000 1.096 51 V CB -0.382 31.449 31.823 0.013 0.000 0.724 51 V HN -0.748 7.348 8.190 0.038 0.117 0.467 52 Q N 0.080 119.898 119.800 0.031 0.000 1.993 52 Q HA -0.235 4.094 4.340 -0.018 0.000 0.202 52 Q C 0.892 176.911 176.000 0.033 0.000 0.984 52 Q CA 1.842 57.642 55.803 -0.006 0.000 0.837 52 Q CB 0.456 29.153 28.738 -0.069 0.000 0.902 52 Q HN -0.523 7.652 8.270 0.026 0.111 0.423 53 Y N 0.000 120.288 120.300 -0.019 0.000 0.000 53 Y HA 0.000 4.544 4.550 -0.010 0.000 0.000 53 Y CA 0.000 58.093 58.100 -0.011 0.000 0.000 53 Y CB 0.000 38.457 38.460 -0.005 0.000 0.000 53 Y HN 0.000 8.397 8.280 0.196 0.000 0.000