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 2b9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIKLVQSPNG NFAASFVLDG TKWIFKSKYY DSSKGYWVGI YEVWDRK 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 4.301 4.320 -0.032 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 I N -2.500 118.112 120.570 0.070 0.000 3.112 2 I HA 0.133 4.525 4.170 0.170 -0.121 0.284 2 I C -0.886 175.317 176.117 0.143 0.000 1.227 2 I CA 0.275 61.648 61.300 0.122 0.000 1.369 2 I CB 0.730 38.778 38.000 0.081 0.000 1.376 2 I HN 0.127 8.358 8.210 0.035 0.000 0.608 3 K N 1.237 121.735 120.400 0.163 0.000 2.400 3 K HA 0.401 4.769 4.320 0.081 0.000 0.246 3 K C -1.927 174.738 176.600 0.109 0.000 0.995 3 K CA -1.529 54.825 56.287 0.112 0.000 0.840 3 K CB 4.010 36.562 32.500 0.088 0.000 1.293 3 K HN 0.647 8.915 8.250 0.203 0.103 0.445 4 L N 0.428 121.682 121.223 0.052 0.000 2.341 4 L HA 0.752 5.325 4.340 0.106 -0.169 0.278 4 L C -0.320 176.526 176.870 -0.040 0.000 1.005 4 L CA -1.312 53.557 54.840 0.048 0.000 0.818 4 L CB 1.647 43.729 42.059 0.038 0.000 1.259 4 L HN 0.075 8.315 8.230 0.017 0.000 0.418 5 V N 3.049 122.931 119.914 -0.053 0.000 2.925 5 V HA 0.377 4.291 4.120 -0.344 0.000 0.311 5 V C -2.482 173.454 176.094 -0.262 0.000 1.104 5 V CA -1.044 61.089 62.300 -0.279 0.000 0.954 5 V CB 3.971 35.500 31.823 -0.490 0.000 1.022 5 V HN 0.486 8.713 8.190 0.062 0.000 0.427 6 Q N 2.163 121.706 119.800 -0.429 0.000 2.268 6 Q HA 0.681 4.985 4.340 -0.377 -0.190 0.266 6 Q C -1.294 174.449 176.000 -0.428 0.000 1.006 6 Q CA -1.131 54.371 55.803 -0.500 0.000 0.824 6 Q CB 3.825 32.118 28.738 -0.742 0.000 1.306 6 Q HN 0.412 8.376 8.270 -0.510 0.000 0.424 7 S N 1.998 117.619 115.700 -0.133 0.000 2.565 7 S HA 0.424 4.906 4.470 0.020 0.000 0.274 7 S C -2.249 172.574 174.600 0.373 0.000 1.144 7 S CA -1.596 56.667 58.200 0.105 0.000 0.849 7 S CB 2.348 65.643 63.200 0.158 0.000 1.103 7 S HN 0.486 8.800 8.310 0.006 0.000 0.455 8 P HA 0.002 4.758 4.420 0.559 0.000 0.225 8 P C -0.860 176.731 177.300 0.485 0.000 1.156 8 P CA 1.703 65.078 63.100 0.457 0.000 0.787 8 P CB 0.415 32.312 31.700 0.327 0.000 0.802 9 N N -3.950 114.958 118.700 0.345 0.000 2.457 9 N HA -0.128 4.730 4.740 0.197 0.000 0.180 9 N C 1.388 176.904 175.510 0.011 0.000 1.050 9 N CA -0.226 52.944 53.050 0.200 0.000 0.906 9 N CB -1.327 37.243 38.487 0.138 0.000 0.968 9 N HN -0.337 8.211 8.380 0.324 0.026 0.445 10 G N -0.292 108.504 108.800 -0.007 0.000 2.321 10 G HA2 -0.539 3.170 3.960 -0.420 0.000 0.287 10 G HA3 -0.539 2.451 3.960 -1.618 0.000 0.287 10 G C -0.630 173.709 174.900 -0.935 0.000 1.018 10 G CA 0.829 45.506 45.100 -0.705 0.000 0.855 10 G HN -0.480 7.998 8.290 0.370 0.034 0.507 11 N N -0.146 118.087 118.700 -0.778 0.000 2.394 11 N HA -0.332 4.158 4.740 -0.417 0.000 0.277 11 N C -0.769 174.206 175.510 -0.893 0.000 1.346 11 N CA 0.088 52.743 53.050 -0.659 0.000 0.910 11 N CB 0.313 38.591 38.487 -0.347 0.000 1.201 11 N HN -0.486 7.956 8.380 -0.402 -0.303 0.488 12 F N 6.945 126.510 119.950 -0.641 0.000 2.487 12 F HA -0.043 4.271 4.527 -0.354 0.000 0.364 12 F C -0.365 175.261 175.800 -0.291 0.000 1.126 12 F CA -0.267 57.478 58.000 -0.425 0.000 1.135 12 F CB 0.068 38.844 39.000 -0.372 0.000 1.127 12 F HN -0.156 7.984 8.300 -0.267 0.000 0.559 13 A N 7.443 129.867 122.820 -0.659 0.000 2.178 13 A HA -0.028 4.059 4.320 -0.388 0.000 0.211 13 A C -0.569 176.710 177.584 -0.508 0.000 1.157 13 A CA 0.154 51.898 52.037 -0.488 0.000 0.780 13 A CB 0.800 19.584 19.000 -0.359 0.000 0.828 13 A HN 0.200 7.993 8.150 -0.595 0.000 0.476 14 A N -2.396 119.815 122.820 -1.015 0.000 1.280 14 A HA -0.513 3.171 4.320 -1.059 0.000 0.322 14 A C -1.758 175.768 177.584 -0.096 0.000 1.411 14 A CA 2.272 53.880 52.037 -0.715 0.000 1.093 14 A CB -1.211 17.534 19.000 -0.425 0.000 1.471 14 A HN 0.375 7.414 8.150 -1.758 0.056 0.723 15 S N -3.528 112.181 115.700 0.014 0.000 2.595 15 S HA 0.382 5.109 4.470 0.251 -0.106 0.270 15 S C -1.811 172.958 174.600 0.280 0.000 1.145 15 S CA -0.517 57.790 58.200 0.178 0.000 0.825 15 S CB 3.118 66.409 63.200 0.152 0.000 1.107 15 S HN -0.339 7.908 8.310 -0.045 0.036 0.461 16 F N -0.394 119.641 119.950 0.142 0.000 2.831 16 F HA 0.309 4.877 4.527 0.068 0.000 0.318 16 F C -2.737 173.201 175.800 0.231 0.000 1.174 16 F CA -0.471 57.601 58.000 0.120 0.000 0.918 16 F CB 3.997 43.021 39.000 0.040 0.000 1.364 16 F HN 0.574 9.022 8.300 0.411 0.099 0.475 17 V N 1.925 121.525 119.914 -0.524 0.000 2.686 17 V HA 0.739 5.146 4.120 0.192 -0.171 0.306 17 V C -2.159 173.574 176.094 -0.602 0.000 1.065 17 V CA -1.397 60.745 62.300 -0.264 0.000 0.894 17 V CB 3.096 34.798 31.823 -0.202 0.000 1.004 17 V HN 0.052 7.198 8.190 -1.740 0.000 0.424 18 L N 7.488 128.687 121.223 -0.041 0.000 2.513 18 L HA 0.407 4.642 4.340 -0.176 0.000 0.261 18 L C -1.659 175.339 176.870 0.213 0.000 0.945 18 L CA -0.470 54.340 54.840 -0.049 0.000 0.848 18 L CB 3.806 45.746 42.059 -0.198 0.000 1.334 18 L HN 0.457 8.919 8.230 0.387 0.000 0.407 19 D N 6.013 126.472 120.400 0.098 0.000 2.697 19 D HA -0.366 4.310 4.640 0.059 0.000 0.235 19 D C 0.910 177.277 176.300 0.112 0.000 1.167 19 D CA 1.202 55.268 54.000 0.110 0.000 0.656 19 D CB -0.478 40.404 40.800 0.136 0.000 1.025 19 D HN 0.798 9.183 8.370 0.025 0.000 0.419 20 G N -3.557 105.283 108.800 0.066 0.000 2.203 20 G HA2 -0.323 3.645 3.960 0.013 0.000 0.263 20 G HA3 -0.323 3.652 3.960 0.025 0.000 0.263 20 G C -0.596 174.324 174.900 0.034 0.000 1.012 20 G CA 0.448 45.569 45.100 0.035 0.000 0.749 20 G HN 0.332 8.645 8.290 0.039 0.000 0.512 21 T N 0.061 114.668 114.554 0.087 0.000 2.900 21 T HA 0.183 4.477 4.350 -0.093 0.000 0.295 21 T C -1.989 172.686 174.700 -0.042 0.000 1.044 21 T CA -0.747 61.336 62.100 -0.028 0.000 0.995 21 T CB 3.098 71.932 68.868 -0.058 0.000 1.072 21 T HN -0.495 7.704 8.240 0.188 0.154 0.473 22 K N 4.265 124.540 120.400 -0.210 0.000 2.098 22 K HA 0.286 4.788 4.320 0.102 -0.120 0.258 22 K C -1.285 175.121 176.600 -0.323 0.000 0.973 22 K CA -0.871 55.357 56.287 -0.099 0.000 0.898 22 K CB 2.220 34.689 32.500 -0.052 0.000 1.057 22 K HN 0.272 8.367 8.250 -0.259 0.000 0.447 23 W N 2.934 124.279 121.300 0.074 0.000 2.998 23 W HA 0.237 5.018 4.660 0.112 -0.054 0.335 23 W C -1.838 174.771 176.519 0.151 0.000 1.110 23 W CA -0.918 56.504 57.345 0.128 0.000 1.230 23 W CB 3.115 32.683 29.460 0.181 0.000 1.405 23 W HN 0.716 9.100 8.180 0.340 0.000 0.493 24 I N 0.016 120.796 120.570 0.350 0.000 2.984 24 I HA 0.531 5.023 4.170 0.288 -0.150 0.303 24 I C -2.419 173.906 176.117 0.347 0.000 1.381 24 I CA -1.818 59.655 61.300 0.287 0.000 0.988 24 I CB 4.444 42.549 38.000 0.176 0.000 1.307 24 I HN 0.610 8.937 8.210 0.369 0.105 0.460 25 F N 5.690 125.728 119.950 0.147 0.000 2.586 25 F HA -0.226 4.131 4.527 -0.284 0.000 0.344 25 F C -1.389 174.357 175.800 -0.090 0.000 1.188 25 F CA 2.207 60.169 58.000 -0.063 0.000 1.359 25 F CB 0.967 39.955 39.000 -0.020 0.000 1.129 25 F HN 0.235 8.774 8.300 0.397 0.000 0.609 26 K N 2.404 122.010 120.400 -1.323 0.000 2.889 26 K HA 0.254 4.184 4.320 -0.650 0.000 0.209 26 K C -1.105 174.673 176.600 -1.369 0.000 1.651 26 K CA 0.045 55.747 56.287 -0.975 0.000 1.170 26 K CB 2.111 34.368 32.500 -0.405 0.000 1.981 26 K HN 0.301 7.295 8.250 -2.093 0.000 0.522 27 S N -0.952 114.051 115.700 -1.163 0.000 2.537 27 S HA 0.392 4.630 4.470 -0.387 0.000 0.270 27 S C -2.589 171.980 174.600 -0.052 0.000 1.142 27 S CA 0.086 57.998 58.200 -0.480 0.000 0.870 27 S CB 3.673 66.804 63.200 -0.116 0.000 1.112 27 S HN 0.085 7.829 8.310 -0.945 0.000 0.466 28 K N -0.743 119.883 120.400 0.377 0.000 2.533 28 K HA 0.760 5.489 4.320 0.488 -0.117 0.272 28 K C -1.981 175.034 176.600 0.691 0.000 0.985 28 K CA -1.307 55.306 56.287 0.544 0.000 0.876 28 K CB 4.059 36.911 32.500 0.588 0.000 1.452 28 K HN 0.202 8.722 8.250 0.450 0.000 0.439 29 Y N -3.544 117.076 120.300 0.533 0.000 2.638 29 Y HA 0.189 4.963 4.550 0.373 0.000 0.335 29 Y C -2.659 173.319 175.900 0.130 0.000 1.155 29 Y CA -1.605 56.696 58.100 0.335 0.000 1.046 29 Y CB 2.211 40.777 38.460 0.176 0.000 1.303 29 Y HN 0.853 9.359 8.280 0.377 0.000 0.460 30 Y N 2.729 122.774 120.300 -0.424 0.000 2.350 30 Y HA 0.134 4.287 4.550 -0.851 -0.114 0.340 30 Y C -0.947 174.860 175.900 -0.156 0.000 1.006 30 Y CA -0.608 57.067 58.100 -0.708 0.000 1.166 30 Y CB 1.083 38.918 38.460 -1.042 0.000 1.168 30 Y HN 0.305 8.590 8.280 0.008 0.000 0.502 31 D N 8.391 128.501 120.400 -0.484 0.000 2.522 31 D HA 0.225 4.942 4.640 0.128 0.000 0.218 31 D C -0.053 176.013 176.300 -0.390 0.000 1.149 31 D CA -1.403 52.493 54.000 -0.172 0.000 0.981 31 D CB -1.057 39.745 40.800 0.004 0.000 1.041 31 D HN 0.701 8.645 8.370 -0.709 0.000 0.518 32 S N 3.986 119.549 115.700 -0.229 0.000 2.420 32 S HA -0.314 4.040 4.470 -0.194 0.000 0.237 32 S C 0.836 175.358 174.600 -0.130 0.000 1.023 32 S CA 2.505 60.629 58.200 -0.127 0.000 0.991 32 S CB -0.178 63.065 63.200 0.072 0.000 0.792 32 S HN -0.130 8.149 8.310 -0.053 0.000 0.488 33 S N -0.323 115.310 115.700 -0.112 0.000 2.442 33 S HA -0.161 4.265 4.470 -0.073 0.000 0.236 33 S C 0.767 175.254 174.600 -0.188 0.000 1.007 33 S CA 2.115 60.253 58.200 -0.103 0.000 0.965 33 S CB 0.226 63.395 63.200 -0.050 0.000 0.773 33 S HN -0.415 7.949 8.310 -0.075 -0.099 0.504 34 K N -2.655 117.541 120.400 -0.340 0.000 2.502 34 K HA 0.118 4.186 4.320 -0.421 0.000 0.211 34 K C 0.014 176.218 176.600 -0.660 0.000 1.259 34 K CA -0.569 55.368 56.287 -0.583 0.000 0.983 34 K CB 1.654 33.571 32.500 -0.972 0.000 1.054 34 K HN -0.303 7.575 8.250 -0.352 0.160 0.572 35 G N 1.458 109.925 108.800 -0.555 0.000 2.256 35 G HA2 -0.374 3.350 3.960 -0.394 0.000 0.272 35 G HA3 -0.374 3.484 3.960 -0.170 0.000 0.272 35 G C -1.316 173.394 174.900 -0.316 0.000 1.076 35 G CA 0.812 45.684 45.100 -0.380 0.000 0.882 35 G HN 0.135 8.087 8.290 -0.563 0.000 0.497 36 Y N -8.094 111.875 120.300 -0.551 0.000 2.644 36 Y HA 0.351 4.932 4.550 0.052 0.000 0.338 36 Y C -2.156 173.511 175.900 -0.388 0.000 1.119 36 Y CA -4.577 53.385 58.100 -0.230 0.000 1.060 36 Y CB 0.307 38.754 38.460 -0.022 0.000 1.294 36 Y HN -0.987 6.859 8.280 -0.723 0.000 0.472 37 W N -2.324 119.105 121.300 0.215 0.000 2.237 37 W HA 0.220 5.077 4.660 0.080 -0.149 0.335 37 W C -0.082 176.400 176.519 -0.062 0.000 1.230 37 W CA 0.865 58.292 57.345 0.136 0.000 1.253 37 W CB 1.107 30.720 29.460 0.255 0.000 1.129 37 W HN 0.196 8.670 8.180 0.664 0.104 0.590 38 V N -1.005 118.906 119.914 -0.006 0.000 3.007 38 V HA 0.912 5.180 4.120 -0.061 -0.184 0.311 38 V C -1.152 174.958 176.094 0.027 0.000 1.120 38 V CA -1.792 60.400 62.300 -0.181 0.000 0.980 38 V CB 4.160 35.660 31.823 -0.539 0.000 1.033 38 V HN 0.813 8.964 8.190 -0.065 0.000 0.429 39 G N 1.263 110.207 108.800 0.240 0.000 2.608 39 G HA2 0.777 4.968 3.960 0.363 0.000 0.291 39 G HA3 0.777 5.118 3.960 0.553 -0.050 0.291 39 G C -2.963 172.126 174.900 0.315 0.000 1.425 39 G CA -0.157 45.171 45.100 0.380 0.000 0.787 39 G HN 0.293 8.692 8.290 0.181 0.000 0.484 40 I N -0.370 120.334 120.570 0.224 0.000 2.389 40 I HA 0.594 5.014 4.170 0.178 -0.143 0.288 40 I C -2.061 174.109 176.117 0.087 0.000 0.999 40 I CA -0.781 60.605 61.300 0.143 0.000 1.129 40 I CB 2.212 40.249 38.000 0.063 0.000 1.288 40 I HN 0.349 8.542 8.210 0.151 0.108 0.444 41 Y N 6.869 127.225 120.300 0.094 0.000 2.588 41 Y HA 0.180 4.763 4.550 0.055 0.000 0.343 41 Y C -2.700 173.287 175.900 0.146 0.000 1.065 41 Y CA -0.321 57.857 58.100 0.131 0.000 1.038 41 Y CB 5.453 44.077 38.460 0.273 0.000 1.297 41 Y HN 0.839 9.293 8.280 0.291 0.000 0.467 42 E N 1.629 122.105 120.200 0.461 0.000 3.157 42 E HA 0.303 4.912 4.350 0.432 0.000 0.203 42 E C -1.281 175.690 176.600 0.619 0.000 0.982 42 E CA -0.777 55.878 56.400 0.425 0.000 1.217 42 E CB 0.968 30.787 29.700 0.199 0.000 1.123 42 E HN 0.294 8.960 8.360 0.511 0.000 0.457 43 V N -3.427 116.825 119.914 0.563 0.000 3.339 43 V HA 0.027 4.414 4.120 0.445 0.000 0.201 43 V C -1.855 174.271 176.094 0.054 0.000 1.489 43 V CA 0.350 62.873 62.300 0.372 0.000 1.228 43 V CB 0.774 32.824 31.823 0.378 0.000 1.152 43 V HN -0.403 8.061 8.190 0.554 0.059 0.519 44 W N 0.718 121.726 121.300 -0.487 0.000 2.193 44 W HA -0.174 4.157 4.660 -0.548 0.000 0.338 44 W C -1.410 174.900 176.519 -0.348 0.000 1.310 44 W CA 0.839 57.782 57.345 -0.670 0.000 1.243 44 W CB 0.752 29.410 29.460 -1.336 0.000 1.165 44 W HN -0.522 7.434 8.180 -0.373 0.000 0.566 45 D N 2.601 122.730 120.400 -0.451 0.000 2.908 45 D HA 0.116 4.505 4.640 -0.418 0.000 0.361 45 D C 0.025 175.972 176.300 -0.588 0.000 1.416 45 D CA -0.580 53.151 54.000 -0.450 0.000 0.796 45 D CB 0.467 41.093 40.800 -0.290 0.000 1.185 45 D HN 0.123 8.322 8.370 -0.284 0.000 0.451 46 R N -2.368 117.439 120.500 -1.155 0.000 3.870 46 R HA -0.434 2.937 4.340 -1.616 0.000 0.463 46 R C -1.009 175.073 176.300 -0.362 0.000 0.790 46 R CA 1.993 57.508 56.100 -0.975 0.000 1.576 46 R CB -1.168 28.794 30.300 -0.563 0.000 2.233 46 R HN 0.161 7.299 8.270 -1.886 0.000 0.463 47 K N 0.000 120.307 120.400 -0.155 0.000 0.000 47 K HA 0.000 4.311 4.320 -0.014 0.000 0.000 47 K CA 0.000 56.310 56.287 0.038 0.000 0.000 47 K CB 0.000 32.487 32.500 -0.021 0.000 0.000 47 K HN 0.000 7.970 8.250 -0.272 0.117 0.000