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 1zrp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK DATA SEQUENCE LED 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 4.289 4.320 -0.051 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.109 19.000 0.181 0.000 0.831 2 K N 2.821 123.158 120.400 -0.104 0.000 2.159 2 K HA 0.627 5.029 4.320 -0.057 -0.117 0.266 2 K C -1.255 175.230 176.600 -0.191 0.000 0.975 2 K CA -0.285 55.944 56.287 -0.096 0.000 0.865 2 K CB 1.569 33.996 32.500 -0.122 0.000 1.087 2 K HN 0.103 8.248 8.250 -0.175 0.000 0.446 3 W N 1.744 123.002 121.300 -0.070 0.000 2.762 3 W HA 0.374 5.055 4.660 -0.088 -0.074 0.355 3 W C -0.966 175.549 176.519 -0.006 0.000 1.124 3 W CA -0.662 56.683 57.345 -0.000 0.000 1.141 3 W CB 3.051 32.605 29.460 0.157 0.000 1.432 3 W HN 1.178 9.392 8.180 0.251 0.117 0.586 4 V N -1.080 118.924 119.914 0.150 0.000 3.078 4 V HA 0.417 4.561 4.120 -0.122 -0.098 0.311 4 V C -2.467 173.424 176.094 -0.338 0.000 1.138 4 V CA -2.667 59.581 62.300 -0.086 0.000 1.007 4 V CB 4.515 36.273 31.823 -0.107 0.000 1.045 4 V HN 1.150 9.333 8.190 0.183 0.117 0.432 5 C N 7.004 125.944 119.300 -0.599 0.000 2.464 5 C HA 0.211 4.104 4.460 -0.947 0.000 0.370 5 C C 0.217 175.084 174.990 -0.204 0.000 1.267 5 C CA -0.594 58.020 59.018 -0.674 0.000 1.781 5 C CB -0.991 26.410 27.740 -0.564 0.000 2.431 5 C HN 0.948 8.816 8.230 -0.394 0.126 0.556 6 K N 9.649 130.000 120.400 -0.082 0.000 2.504 6 K HA 0.075 4.378 4.320 -0.028 0.000 0.199 6 K C -0.853 175.760 176.600 0.022 0.000 1.028 6 K CA -0.324 55.958 56.287 -0.009 0.000 1.164 6 K CB -0.926 31.593 32.500 0.031 0.000 0.877 6 K HN 0.143 8.369 8.250 -0.040 0.000 0.508 7 I N -1.063 119.521 120.570 0.023 0.000 3.649 7 I HA -0.094 4.099 4.170 0.039 0.000 0.234 7 I C 1.568 177.699 176.117 0.023 0.000 1.053 7 I CA 1.586 62.910 61.300 0.039 0.000 1.538 7 I CB 0.068 38.112 38.000 0.073 0.000 1.445 7 I HN -0.540 7.567 8.210 -0.009 0.097 0.464 8 C N -1.948 117.370 119.300 0.029 0.000 2.485 8 C HA 0.255 4.734 4.460 0.032 0.000 0.278 8 C C 1.349 176.360 174.990 0.035 0.000 1.356 8 C CA -0.114 58.927 59.018 0.038 0.000 1.747 8 C CB 1.682 29.454 27.740 0.055 0.000 2.001 8 C HN 0.104 8.356 8.230 0.037 0.000 0.501 9 G N 0.609 109.419 108.800 0.017 0.000 2.131 9 G HA2 -0.360 3.660 3.960 -0.034 0.000 0.201 9 G HA3 -0.360 3.606 3.960 0.010 0.000 0.201 9 G C -1.212 173.709 174.900 0.036 0.000 1.000 9 G CA -0.340 44.761 45.100 0.003 0.000 0.680 9 G HN -0.294 7.944 8.290 -0.012 0.044 0.514 10 Y N 1.203 121.463 120.300 -0.067 0.000 2.258 10 Y HA 0.045 4.603 4.550 0.014 0.000 0.345 10 Y C -1.633 174.240 175.900 -0.045 0.000 1.303 10 Y CA 0.199 58.283 58.100 -0.027 0.000 1.537 10 Y CB 1.223 39.692 38.460 0.016 0.000 1.383 10 Y HN -0.720 7.630 8.280 0.116 0.000 0.606 11 I N 0.546 120.435 120.570 -1.135 0.000 2.656 11 I HA 0.100 4.196 4.170 -0.287 -0.098 0.292 11 I C -1.987 173.798 176.117 -0.553 0.000 1.144 11 I CA -0.826 60.111 61.300 -0.604 0.000 1.038 11 I CB 3.330 41.135 38.000 -0.324 0.000 1.244 11 I HN -0.040 6.945 8.210 -2.042 0.000 0.420 12 Y N 6.785 127.088 120.300 0.005 0.000 2.361 12 Y HA 0.164 4.839 4.550 0.208 0.000 0.332 12 Y C -2.379 173.630 175.900 0.183 0.000 1.101 12 Y CA -1.671 56.575 58.100 0.244 0.000 1.137 12 Y CB 3.827 42.591 38.460 0.507 0.000 1.207 12 Y HN 0.822 9.148 8.280 0.291 0.129 0.463 13 D N 6.671 126.835 120.400 -0.392 0.000 2.469 13 D HA 0.357 4.768 4.640 -0.381 0.000 0.251 13 D C -0.131 175.718 176.300 -0.753 0.000 1.173 13 D CA -1.863 51.861 54.000 -0.460 0.000 0.882 13 D CB 1.510 42.218 40.800 -0.153 0.000 1.129 13 D HN 0.708 9.065 8.370 -0.023 0.000 0.549 14 E N 7.137 126.859 120.200 -0.796 0.000 2.333 14 E HA -0.356 3.666 4.350 -0.547 0.000 0.198 14 E C 0.535 177.054 176.600 -0.135 0.000 1.007 14 E CA 2.712 58.831 56.400 -0.468 0.000 0.845 14 E CB 0.109 29.724 29.700 -0.142 0.000 0.766 14 E HN -0.002 7.953 8.360 -0.674 0.000 0.507 15 D N -0.037 120.290 120.400 -0.122 0.000 2.096 15 D HA -0.242 4.387 4.640 -0.018 0.000 0.200 15 D C 2.044 178.343 176.300 -0.002 0.000 0.980 15 D CA 2.925 56.899 54.000 -0.042 0.000 0.860 15 D CB -0.249 40.527 40.800 -0.040 0.000 1.005 15 D HN -0.360 8.141 8.370 -0.178 -0.238 0.449 16 A N -2.007 120.814 122.820 0.001 0.000 2.178 16 A HA -0.201 4.152 4.320 0.054 0.000 0.218 16 A C 0.706 178.370 177.584 0.132 0.000 1.157 16 A CA 0.970 53.044 52.037 0.061 0.000 0.689 16 A CB -0.144 18.896 19.000 0.067 0.000 0.787 16 A HN -0.346 7.936 8.150 -0.043 -0.158 0.465 17 G N -0.583 108.322 108.800 0.176 0.000 2.575 17 G HA2 -0.375 3.889 3.960 0.508 0.000 0.267 17 G HA3 -0.375 3.717 3.960 0.220 0.000 0.267 17 G C -1.999 173.172 174.900 0.451 0.000 1.264 17 G CA 0.033 45.341 45.100 0.347 0.000 0.935 17 G HN -0.020 8.168 8.290 0.065 0.141 0.568 18 D N -1.418 119.157 120.400 0.292 0.000 3.602 18 D HA 0.355 5.167 4.640 0.287 0.000 0.275 18 D C -1.186 175.215 176.300 0.168 0.000 1.348 18 D CA -1.253 52.905 54.000 0.263 0.000 0.768 18 D CB -0.156 40.819 40.800 0.292 0.000 1.373 18 D HN -0.468 7.920 8.370 0.208 0.107 0.683 19 P HA -0.194 4.315 4.420 0.077 -0.043 0.222 19 P C 1.380 178.728 177.300 0.079 0.000 1.142 19 P CA 1.760 64.914 63.100 0.090 0.000 0.788 19 P CB 0.029 31.775 31.700 0.077 0.000 0.767 20 D N -1.145 119.314 120.400 0.097 0.000 2.178 20 D HA -0.140 4.531 4.640 0.052 0.000 0.201 20 D C 0.633 176.961 176.300 0.046 0.000 0.980 20 D CA 2.541 56.583 54.000 0.069 0.000 0.842 20 D CB 0.105 40.953 40.800 0.079 0.000 0.948 20 D HN 0.390 8.804 8.370 0.126 0.032 0.472 21 N N -3.565 115.178 118.700 0.072 0.000 2.299 21 N HA 0.126 4.870 4.740 0.007 0.000 0.246 21 N C -0.730 174.826 175.510 0.076 0.000 1.254 21 N CA -0.703 52.375 53.050 0.046 0.000 0.879 21 N CB 1.275 39.760 38.487 -0.003 0.000 1.214 21 N HN -0.332 8.143 8.380 0.118 -0.023 0.510 22 G N -0.557 108.284 108.800 0.067 0.000 2.255 22 G HA2 -0.346 3.636 3.960 0.037 0.000 0.239 22 G HA3 -0.346 3.635 3.960 0.035 0.000 0.239 22 G C -1.252 173.675 174.900 0.044 0.000 1.083 22 G CA 0.224 45.352 45.100 0.047 0.000 0.826 22 G HN -0.326 7.811 8.290 0.066 0.193 0.493 23 I N -0.652 119.953 120.570 0.059 0.000 2.509 23 I HA 0.095 4.260 4.170 -0.008 0.000 0.293 23 I C -0.888 175.266 176.117 0.060 0.000 1.020 23 I CA -1.451 59.867 61.300 0.030 0.000 1.088 23 I CB 2.730 40.722 38.000 -0.013 0.000 1.267 23 I HN -0.182 8.038 8.210 0.084 0.039 0.430 24 S N 5.995 121.722 115.700 0.044 0.000 2.554 24 S HA 0.435 4.939 4.470 0.058 0.000 0.278 24 S C -1.757 172.887 174.600 0.073 0.000 1.242 24 S CA -2.278 55.953 58.200 0.052 0.000 1.051 24 S CB 1.055 64.273 63.200 0.030 0.000 0.986 24 S HN 0.140 8.461 8.310 0.018 0.000 0.502 25 P HA -0.203 4.353 4.420 0.085 -0.086 0.248 25 P C -0.568 176.760 177.300 0.046 0.000 1.254 25 P CA 0.713 63.853 63.100 0.066 0.000 1.252 25 P CB -1.465 30.267 31.700 0.053 0.000 1.465 26 G N 3.702 112.533 108.800 0.052 0.000 2.240 26 G HA2 -0.220 3.799 3.960 0.028 0.000 0.181 26 G HA3 -0.220 3.756 3.960 0.027 0.000 0.181 26 G C -1.140 173.782 174.900 0.038 0.000 1.028 26 G CA 0.039 45.160 45.100 0.035 0.000 0.760 26 G HN 0.247 8.581 8.290 0.074 0.000 0.508 27 T N 1.819 116.407 114.554 0.057 0.000 2.913 27 T HA 0.087 4.439 4.350 0.005 0.000 0.287 27 T C -1.072 173.663 174.700 0.058 0.000 1.008 27 T CA 0.335 62.453 62.100 0.031 0.000 1.067 27 T CB 1.458 70.320 68.868 -0.011 0.000 0.996 27 T HN -0.345 7.948 8.240 0.089 0.000 0.513 28 K N 1.596 121.998 120.400 0.003 0.000 2.109 28 K HA 0.079 4.744 4.320 0.107 -0.281 0.243 28 K C 0.796 177.344 176.600 -0.086 0.000 1.006 28 K CA -1.477 54.828 56.287 0.031 0.000 0.917 28 K CB 1.488 34.008 32.500 0.033 0.000 1.081 28 K HN 0.058 8.285 8.250 -0.040 0.000 0.468 29 F N 2.588 122.407 119.950 -0.219 0.000 2.014 29 F HA -0.295 3.813 4.527 -0.698 0.000 0.295 29 F C 0.782 176.261 175.800 -0.535 0.000 1.145 29 F CA 3.845 61.455 58.000 -0.651 0.000 1.178 29 F CB 0.756 38.888 39.000 -1.447 0.000 0.972 29 F HN -0.063 8.529 8.300 0.188 -0.179 0.476 30 E N -3.451 116.539 120.200 -0.349 0.000 2.512 30 E HA -0.181 3.873 4.350 -0.494 0.000 0.195 30 E C -0.536 175.924 176.600 -0.234 0.000 1.083 30 E CA 1.369 57.590 56.400 -0.298 0.000 0.873 30 E CB -0.972 28.713 29.700 -0.025 0.000 0.897 30 E HN 0.149 8.515 8.360 0.010 0.000 0.514 31 E N -1.031 119.026 120.200 -0.237 0.000 2.437 31 E HA 0.021 4.282 4.350 -0.149 0.000 0.195 31 E C -0.663 175.773 176.600 -0.273 0.000 1.029 31 E CA -1.373 54.914 56.400 -0.188 0.000 0.948 31 E CB -0.441 29.197 29.700 -0.103 0.000 1.082 31 E HN -0.705 7.392 8.360 -0.240 0.119 0.456 32 L N 0.371 121.323 121.223 -0.452 0.000 2.431 32 L HA 0.226 4.300 4.340 -0.442 0.000 0.260 32 L C -1.609 175.069 176.870 -0.321 0.000 1.098 32 L CA -2.180 52.342 54.840 -0.531 0.000 0.800 32 L CB -0.549 40.890 42.059 -1.032 0.000 1.210 32 L HN -0.316 7.412 8.230 -0.544 0.176 0.465 33 P HA -0.005 4.362 4.420 -0.088 0.000 0.267 33 P C -0.252 177.001 177.300 -0.079 0.000 1.201 33 P CA -0.440 62.612 63.100 -0.080 0.000 0.775 33 P CB 0.693 32.399 31.700 0.010 0.000 0.854 34 D N 0.469 120.828 120.400 -0.068 0.000 2.117 34 D HA -0.271 4.318 4.640 -0.085 0.000 0.197 34 D C 0.677 176.949 176.300 -0.046 0.000 0.987 34 D CA 2.845 56.807 54.000 -0.063 0.000 0.829 34 D CB -0.054 40.715 40.800 -0.051 0.000 0.961 34 D HN 0.380 8.714 8.370 -0.060 0.000 0.460 35 D N -3.634 116.744 120.400 -0.037 0.000 2.370 35 D HA 0.025 4.626 4.640 -0.065 0.000 0.230 35 D C -0.991 175.260 176.300 -0.081 0.000 1.143 35 D CA -0.429 53.537 54.000 -0.058 0.000 0.834 35 D CB -0.334 40.429 40.800 -0.061 0.000 0.944 35 D HN -0.072 8.277 8.370 -0.035 0.000 0.504 36 W N 3.302 124.466 121.300 -0.227 0.000 2.605 36 W HA -0.127 4.385 4.660 -0.246 0.000 0.327 36 W C -1.526 174.797 176.519 -0.326 0.000 1.332 36 W CA 1.383 58.552 57.345 -0.294 0.000 1.403 36 W CB 0.024 29.249 29.460 -0.392 0.000 1.452 36 W HN -0.480 7.526 8.180 0.063 0.212 0.503 37 V N 1.081 120.558 119.914 -0.729 0.000 3.229 37 V HA 0.294 4.104 4.120 -0.517 0.000 0.310 37 V C -1.674 173.786 176.094 -1.056 0.000 1.206 37 V CA -4.144 57.755 62.300 -0.669 0.000 1.051 37 V CB 2.867 34.489 31.823 -0.334 0.000 1.183 37 V HN -0.307 7.367 8.190 -0.860 0.000 0.466 38 C N 2.409 121.410 119.300 -0.499 0.000 2.633 38 C HA 0.183 4.656 4.460 0.022 0.000 0.415 38 C C 0.945 175.738 174.990 -0.329 0.000 1.393 38 C CA -1.819 57.114 59.018 -0.142 0.000 1.700 38 C CB -0.444 27.481 27.740 0.309 0.000 2.541 38 C HN 0.006 7.920 8.230 -0.258 0.162 0.603 39 P HA -0.089 4.117 4.420 -0.356 0.000 0.228 39 P C -1.302 175.809 177.300 -0.314 0.000 1.151 39 P CA 1.794 64.660 63.100 -0.390 0.000 0.770 39 P CB -0.248 31.212 31.700 -0.401 0.000 0.786 40 I N -1.884 118.517 120.570 -0.281 0.000 4.056 40 I HA -0.013 4.058 4.170 -0.166 0.000 0.232 40 I C 1.343 177.408 176.117 -0.088 0.000 1.031 40 I CA 1.054 62.251 61.300 -0.172 0.000 1.571 40 I CB 0.425 38.340 38.000 -0.142 0.000 1.470 40 I HN -0.445 7.539 8.210 -0.251 0.075 0.463 41 C N -1.524 117.758 119.300 -0.029 0.000 2.495 41 C HA 0.268 4.720 4.460 -0.014 0.000 0.275 41 C C 1.299 176.281 174.990 -0.013 0.000 1.392 41 C CA -0.285 58.732 59.018 -0.001 0.000 1.766 41 C CB 1.133 28.897 27.740 0.039 0.000 1.933 41 C HN 0.093 8.324 8.230 0.001 0.000 0.519 42 G N 1.258 110.036 108.800 -0.036 0.000 2.149 42 G HA2 -0.364 3.603 3.960 -0.132 0.000 0.235 42 G HA3 -0.364 3.557 3.960 -0.064 0.000 0.235 42 G C -0.967 173.918 174.900 -0.025 0.000 1.018 42 G CA -0.155 44.904 45.100 -0.068 0.000 0.728 42 G HN -0.169 8.029 8.290 -0.055 0.060 0.508 43 A N 1.467 124.320 122.820 0.056 0.000 2.310 43 A HA 0.250 4.615 4.320 0.076 0.000 0.300 43 A C -1.697 175.933 177.584 0.076 0.000 1.269 43 A CA -2.935 49.175 52.037 0.122 0.000 0.909 43 A CB 0.008 19.152 19.000 0.241 0.000 1.144 43 A HN -0.592 7.579 8.150 0.096 0.036 0.540 44 P HA -0.214 4.107 4.420 -0.165 0.000 0.269 44 P C 0.745 178.033 177.300 -0.020 0.000 1.205 44 P CA -0.256 62.806 63.100 -0.063 0.000 0.780 44 P CB 0.307 31.994 31.700 -0.023 0.000 0.858 45 K N 1.265 121.624 120.400 -0.069 0.000 2.442 45 K HA -0.360 3.752 4.320 -0.348 0.000 0.198 45 K C 2.051 178.841 176.600 0.317 0.000 1.044 45 K CA 3.190 59.471 56.287 -0.010 0.000 0.948 45 K CB -1.061 31.322 32.500 -0.196 0.000 0.762 45 K HN 0.006 8.206 8.250 -0.083 0.000 0.472 46 S N -0.883 114.946 115.700 0.215 0.000 2.442 46 S HA -0.247 4.386 4.470 0.272 0.000 0.236 46 S C 0.536 175.324 174.600 0.315 0.000 1.007 46 S CA 2.570 60.917 58.200 0.245 0.000 0.965 46 S CB -0.859 62.431 63.200 0.150 0.000 0.773 46 S HN 0.204 8.541 8.310 0.114 0.042 0.504 47 E N -0.129 120.316 120.200 0.407 0.000 2.499 47 E HA 0.235 4.763 4.350 0.298 0.000 0.199 47 E C -1.682 175.297 176.600 0.631 0.000 1.016 47 E CA -1.699 54.959 56.400 0.430 0.000 0.933 47 E CB 0.372 30.291 29.700 0.364 0.000 1.050 47 E HN 0.216 8.629 8.360 0.387 0.179 0.462 48 F N -0.762 119.387 119.950 0.332 0.000 2.375 48 F HA 0.592 5.445 4.527 0.323 -0.132 0.361 48 F C 0.121 176.099 175.800 0.296 0.000 1.117 48 F CA -2.052 56.175 58.000 0.379 0.000 1.037 48 F CB 0.557 39.921 39.000 0.607 0.000 1.192 48 F HN -0.452 8.130 8.300 0.756 0.172 0.452 49 E N 4.468 124.810 120.200 0.238 0.000 2.371 49 E HA 0.002 4.389 4.350 0.061 0.000 0.257 49 E C -0.820 175.708 176.600 -0.120 0.000 1.134 49 E CA -1.130 55.303 56.400 0.054 0.000 0.919 49 E CB 2.484 32.173 29.700 -0.018 0.000 1.025 49 E HN 0.433 8.782 8.360 0.129 0.088 0.438 50 K N 0.382 120.509 120.400 -0.455 0.000 2.106 50 K HA 0.075 3.746 4.320 -1.082 0.000 0.246 50 K C 0.214 176.537 176.600 -0.462 0.000 0.987 50 K CA -0.301 55.480 56.287 -0.843 0.000 0.904 50 K CB 1.327 33.117 32.500 -1.183 0.000 1.071 50 K HN 0.255 8.303 8.250 -0.336 0.000 0.453 51 L N 2.204 123.158 121.223 -0.448 0.000 2.928 51 L HA 0.049 4.258 4.340 -0.218 0.000 0.236 51 L C -1.433 175.287 176.870 -0.250 0.000 1.290 51 L CA -0.837 53.839 54.840 -0.274 0.000 1.099 51 L CB -1.095 40.835 42.059 -0.216 0.000 1.437 51 L HN -0.060 7.816 8.230 -0.591 0.000 0.493 52 E N -1.614 118.415 120.200 -0.286 0.000 5.927 52 E HA -0.322 3.888 4.350 -0.232 0.000 0.230 52 E C -1.214 175.255 176.600 -0.219 0.000 1.566 52 E CA 1.258 57.523 56.400 -0.226 0.000 1.286 52 E CB -0.230 29.379 29.700 -0.151 0.000 0.975 52 E HN -0.577 7.484 8.360 -0.336 0.097 0.314 53 D N 0.000 120.259 120.400 -0.235 0.000 0.000 53 D HA 0.000 4.569 4.640 -0.119 0.000 0.000 53 D CA 0.000 53.904 54.000 -0.161 0.000 0.000 53 D CB 0.000 40.702 40.800 -0.163 0.000 0.000 53 D HN 0.000 8.208 8.370 -0.270 0.000 0.000