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 2obu_1_A DATA FIRST_RESID 1 DATA SEQUENCE YAEGTFISDY SIAMDKIHQQ DFVNWLLAQK GKKNDWKHNI TQ 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 Y HA 0.000 4.561 4.550 0.019 0.000 0.201 1 Y C 0.000 175.917 175.900 0.028 0.000 1.272 1 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 1 Y CB 0.000 38.476 38.460 0.026 0.000 1.050 2 A N 1.370 124.189 122.820 -0.003 0.000 2.594 2 A HA -0.042 4.199 4.320 -0.132 0.000 0.291 2 A C 1.025 178.406 177.584 -0.338 0.000 1.374 2 A CA 0.499 52.474 52.037 -0.104 0.000 1.025 2 A CB -0.609 18.421 19.000 0.049 0.000 1.072 2 A HN 0.435 8.723 8.150 0.231 0.000 0.555 3 E N 5.724 125.576 120.200 -0.580 0.000 2.118 3 E HA -0.317 3.457 4.350 -0.960 0.000 0.195 3 E C 1.638 178.212 176.600 -0.044 0.000 0.992 3 E CA 2.278 58.385 56.400 -0.488 0.000 0.804 3 E CB -0.151 29.373 29.700 -0.294 0.000 0.741 3 E HN 0.040 8.120 8.360 -0.468 0.000 0.458 4 G N -2.332 106.418 108.800 -0.084 0.000 2.537 4 G HA2 -0.284 3.529 3.960 -0.245 0.000 0.220 4 G HA3 -0.284 3.594 3.960 -0.138 0.000 0.220 4 G C 0.911 175.748 174.900 -0.104 0.000 1.111 4 G CA 1.329 46.347 45.100 -0.136 0.000 0.748 4 G HN 0.409 8.627 8.290 -0.120 0.000 0.564 5 T N 4.907 119.500 114.554 0.065 0.000 2.649 5 T HA -0.597 3.796 4.350 0.071 0.000 0.268 5 T C 1.307 176.074 174.700 0.112 0.000 1.036 5 T CA 4.575 66.750 62.100 0.126 0.000 1.157 5 T CB -0.136 68.894 68.868 0.270 0.000 0.861 5 T HN -0.032 8.107 8.240 0.099 0.160 0.445 6 F N 0.015 120.037 119.950 0.119 0.000 2.171 6 F HA -0.248 4.347 4.527 0.115 0.000 0.300 6 F C 0.951 176.819 175.800 0.113 0.000 1.090 6 F CA 2.859 60.923 58.000 0.108 0.000 1.293 6 F CB -1.026 38.027 39.000 0.088 0.000 1.013 6 F HN -0.548 7.991 8.300 0.399 0.000 0.486 7 I N 0.649 120.493 120.570 -1.210 0.000 2.142 7 I HA -0.675 2.957 4.170 -0.898 0.000 0.240 7 I C 1.832 177.802 176.117 -0.245 0.000 1.078 7 I CA 3.806 64.581 61.300 -0.875 0.000 1.343 7 I CB -0.769 36.788 38.000 -0.738 0.000 1.046 7 I HN -0.401 6.970 8.210 -1.244 0.093 0.405 8 S N -0.557 115.046 115.700 -0.162 0.000 2.359 8 S HA -0.451 3.990 4.470 -0.048 0.000 0.224 8 S C 1.830 176.434 174.600 0.007 0.000 1.035 8 S CA 4.039 62.209 58.200 -0.049 0.000 1.018 8 S CB -0.399 62.786 63.200 -0.025 0.000 0.876 8 S HN 0.136 8.327 8.310 -0.198 0.000 0.448 9 D N 1.341 121.769 120.400 0.047 0.000 2.144 9 D HA -0.291 4.379 4.640 0.049 0.000 0.199 9 D C 1.909 178.272 176.300 0.106 0.000 0.984 9 D CA 3.268 57.319 54.000 0.084 0.000 0.834 9 D CB 0.073 40.953 40.800 0.133 0.000 0.955 9 D HN 0.014 8.411 8.370 0.045 0.000 0.465 10 Y N 0.194 120.516 120.300 0.036 0.000 2.220 10 Y HA -0.346 4.255 4.550 0.085 0.000 0.291 10 Y C 1.742 177.656 175.900 0.024 0.000 1.129 10 Y CA 3.529 61.666 58.100 0.062 0.000 1.161 10 Y CB 0.402 38.934 38.460 0.119 0.000 0.997 10 Y HN 0.238 8.454 8.280 0.225 0.198 0.522 11 S N 0.122 115.891 115.700 0.116 0.000 2.368 11 S HA -0.318 4.181 4.470 0.048 0.000 0.224 11 S C 2.031 176.614 174.600 -0.029 0.000 1.029 11 S CA 3.547 61.770 58.200 0.039 0.000 0.988 11 S CB -0.384 62.842 63.200 0.043 0.000 0.838 11 S HN 0.391 8.674 8.310 0.133 0.107 0.462 12 I N 1.557 122.114 120.570 -0.022 0.000 2.163 12 I HA -0.568 3.585 4.170 -0.028 0.000 0.243 12 I C 1.224 177.298 176.117 -0.071 0.000 1.085 12 I CA 4.243 65.522 61.300 -0.034 0.000 1.347 12 I CB -0.308 37.682 38.000 -0.017 0.000 1.044 12 I HN 0.378 8.478 8.210 -0.001 0.110 0.408 13 A N -0.413 122.349 122.820 -0.096 0.000 1.908 13 A HA -0.405 3.857 4.320 -0.097 0.000 0.218 13 A C 1.645 179.120 177.584 -0.183 0.000 1.181 13 A CA 3.253 55.207 52.037 -0.138 0.000 0.627 13 A CB -0.730 18.171 19.000 -0.164 0.000 0.818 13 A HN 0.401 8.388 8.150 -0.073 0.120 0.445 14 M N -0.918 118.535 119.600 -0.246 0.000 2.065 14 M HA -0.423 3.938 4.480 -0.199 0.000 0.259 14 M C 1.714 177.991 176.300 -0.037 0.000 1.069 14 M CA 2.537 57.733 55.300 -0.174 0.000 1.110 14 M CB -0.331 32.175 32.600 -0.156 0.000 1.328 14 M HN 0.179 8.105 8.290 -0.294 0.187 0.405 15 D N -0.733 119.649 120.400 -0.030 0.000 2.117 15 D HA -0.284 4.475 4.640 0.200 0.000 0.197 15 D C 2.506 178.617 176.300 -0.314 0.000 0.987 15 D CA 3.457 57.448 54.000 -0.014 0.000 0.829 15 D CB 0.372 41.178 40.800 0.010 0.000 0.961 15 D HN -0.091 8.250 8.370 -0.048 0.000 0.460 16 K N -0.951 119.323 120.400 -0.211 0.000 2.103 16 K HA -0.268 3.902 4.320 -0.249 0.000 0.204 16 K C 2.170 178.628 176.600 -0.238 0.000 1.052 16 K CA 2.919 59.075 56.287 -0.218 0.000 0.945 16 K CB 0.046 32.480 32.500 -0.111 0.000 0.722 16 K HN 0.026 8.012 8.250 -0.135 0.183 0.443 17 I N -0.973 119.492 120.570 -0.175 0.000 2.099 17 I HA -0.581 3.549 4.170 -0.066 0.000 0.239 17 I C 1.604 177.671 176.117 -0.083 0.000 1.066 17 I CA 4.820 66.063 61.300 -0.095 0.000 1.324 17 I CB -0.027 37.940 38.000 -0.055 0.000 1.037 17 I HN 0.530 8.537 8.210 -0.155 0.110 0.401 18 H N -1.852 117.224 119.070 0.010 0.000 2.352 18 H HA -0.420 4.164 4.556 0.046 0.000 0.299 18 H C 1.859 177.237 175.328 0.083 0.000 1.097 18 H CA 3.417 59.486 56.048 0.035 0.000 1.311 18 H CB -1.144 28.618 29.762 0.001 0.000 1.377 18 H HN -0.686 7.549 8.280 -0.076 0.000 0.504 19 Q N -0.204 119.291 119.800 -0.507 0.000 2.084 19 Q HA -0.363 4.060 4.340 0.138 0.000 0.202 19 Q C 2.435 178.471 176.000 0.060 0.000 0.978 19 Q CA 2.748 58.483 55.803 -0.113 0.000 0.844 19 Q CB -0.551 28.051 28.738 -0.226 0.000 0.898 19 Q HN -0.479 7.067 8.270 -1.206 0.001 0.426 20 Q N 0.187 119.981 119.800 -0.011 0.000 2.046 20 Q HA -0.312 4.057 4.340 0.049 0.000 0.200 20 Q C 2.268 178.327 176.000 0.099 0.000 0.975 20 Q CA 3.256 59.082 55.803 0.039 0.000 0.836 20 Q CB -0.464 28.276 28.738 0.002 0.000 0.896 20 Q HN 0.465 8.476 8.270 -0.104 0.197 0.428 21 D N 0.650 121.118 120.400 0.113 0.000 2.149 21 D HA -0.314 4.398 4.640 0.120 0.000 0.198 21 D C 2.501 178.946 176.300 0.242 0.000 0.990 21 D CA 3.852 57.943 54.000 0.151 0.000 0.839 21 D CB -0.466 40.415 40.800 0.135 0.000 0.948 21 D HN 0.343 8.654 8.370 0.079 0.106 0.460 22 F N 1.073 121.113 119.950 0.150 0.000 2.146 22 F HA -0.284 4.419 4.527 0.294 0.000 0.298 22 F C 1.478 177.436 175.800 0.263 0.000 1.096 22 F CA 3.547 61.691 58.000 0.239 0.000 1.275 22 F CB 0.403 39.523 39.000 0.200 0.000 1.008 22 F HN -0.127 8.311 8.300 0.378 0.088 0.480 23 V N 0.145 120.223 119.914 0.272 0.000 2.237 23 V HA -0.618 3.573 4.120 0.118 0.000 0.245 23 V C 1.977 178.098 176.094 0.046 0.000 1.046 23 V CA 4.658 67.037 62.300 0.131 0.000 1.007 23 V CB -0.809 31.081 31.823 0.111 0.000 0.638 23 V HN 0.405 8.697 8.190 0.290 0.072 0.445 24 N N 0.336 119.080 118.700 0.073 0.000 2.137 24 N HA -0.360 4.390 4.740 0.016 0.000 0.190 24 N C 2.174 177.712 175.510 0.048 0.000 1.017 24 N CA 2.950 56.029 53.050 0.050 0.000 0.859 24 N CB -0.634 37.895 38.487 0.070 0.000 1.002 24 N HN 0.409 8.744 8.380 0.098 0.104 0.428 25 W N 1.982 123.216 121.300 -0.109 0.000 2.379 25 W HA -0.328 4.276 4.660 -0.092 0.000 0.307 25 W C 1.122 177.522 176.519 -0.199 0.000 1.200 25 W CA 4.629 61.879 57.345 -0.158 0.000 1.297 25 W CB -0.168 29.155 29.460 -0.229 0.000 1.140 25 W HN 0.301 8.410 8.180 0.216 0.200 0.507 26 L N -3.078 117.838 121.223 -0.511 0.000 2.042 26 L HA -0.452 3.181 4.340 -1.177 0.000 0.210 26 L C 1.701 178.310 176.870 -0.435 0.000 1.076 26 L CA 3.219 57.649 54.840 -0.683 0.000 0.749 26 L CB -0.346 41.488 42.059 -0.374 0.000 0.893 26 L HN -0.255 7.764 8.230 -0.244 0.063 0.432 27 L N -4.181 116.899 121.223 -0.239 0.000 2.093 27 L HA -0.255 3.995 4.340 -0.150 0.000 0.208 27 L C 1.786 178.556 176.870 -0.168 0.000 1.085 27 L CA 2.262 57.008 54.840 -0.157 0.000 0.755 27 L CB 0.005 42.017 42.059 -0.078 0.000 0.904 27 L HN 0.006 8.055 8.230 -0.175 0.076 0.435 28 A N -1.621 121.092 122.820 -0.178 0.000 1.972 28 A HA -0.257 4.019 4.320 -0.073 0.000 0.219 28 A C 2.207 179.676 177.584 -0.191 0.000 1.169 28 A CA 2.771 54.731 52.037 -0.129 0.000 0.635 28 A CB -0.773 18.204 19.000 -0.038 0.000 0.810 28 A HN 0.349 8.199 8.150 -0.173 0.197 0.446 29 Q N -4.118 115.441 119.800 -0.401 0.000 2.329 29 Q HA -0.011 4.205 4.340 -0.207 0.000 0.208 29 Q C -0.027 175.832 176.000 -0.235 0.000 0.934 29 Q CA 0.894 56.478 55.803 -0.365 0.000 0.951 29 Q CB -0.641 27.681 28.738 -0.693 0.000 1.017 29 Q HN -0.237 7.560 8.270 -0.579 0.126 0.490 30 K N -0.205 120.094 120.400 -0.169 0.000 2.890 30 K HA 0.077 4.338 4.320 -0.098 0.000 0.202 30 K C 1.243 177.802 176.600 -0.069 0.000 1.592 30 K CA 1.200 57.418 56.287 -0.114 0.000 1.197 30 K CB 1.514 33.936 32.500 -0.129 0.000 1.913 30 K HN 0.203 8.177 8.250 -0.162 0.179 0.550 31 G N 0.647 109.407 108.800 -0.066 0.000 2.499 31 G HA2 -0.247 3.692 3.960 -0.035 0.000 0.221 31 G HA3 -0.247 3.689 3.960 -0.039 0.000 0.221 31 G C 0.039 174.923 174.900 -0.027 0.000 1.109 31 G CA 1.900 46.975 45.100 -0.041 0.000 0.749 31 G HN 0.250 8.489 8.290 -0.084 0.000 0.568 32 K N -3.050 117.336 120.400 -0.023 0.000 3.350 32 K HA 0.295 4.615 4.320 0.001 0.000 0.181 32 K C -1.347 175.272 176.600 0.032 0.000 1.064 32 K CA -1.592 54.694 56.287 -0.001 0.000 0.839 32 K CB -1.108 31.387 32.500 -0.008 0.000 0.819 32 K HN -0.806 7.391 8.250 -0.038 0.030 0.523 33 K N 3.168 123.586 120.400 0.030 0.000 2.002 33 K HA -0.304 4.065 4.320 0.082 0.000 0.209 33 K C 0.445 177.151 176.600 0.175 0.000 1.048 33 K CA 3.059 59.390 56.287 0.073 0.000 0.930 33 K CB -0.430 32.078 32.500 0.014 0.000 0.714 33 K HN -0.470 7.782 8.250 0.004 0.000 0.438 34 N N -1.788 116.987 118.700 0.126 0.000 2.132 34 N HA -0.225 4.638 4.740 0.205 0.000 0.191 34 N C 0.848 176.485 175.510 0.212 0.000 1.015 34 N CA 2.486 55.638 53.050 0.169 0.000 0.864 34 N CB -0.427 38.111 38.487 0.086 0.000 1.006 34 N HN 0.136 8.559 8.380 0.071 0.000 0.430 35 D N -2.463 117.982 120.400 0.075 0.000 2.137 35 D HA -0.179 4.357 4.640 -0.173 0.000 0.202 35 D C 0.411 176.501 176.300 -0.350 0.000 0.970 35 D CA 0.998 54.926 54.000 -0.120 0.000 0.837 35 D CB 0.380 41.119 40.800 -0.102 0.000 0.981 35 D HN -0.482 7.918 8.370 0.061 0.007 0.475 36 W N -2.635 118.678 121.300 0.020 0.000 6.170 36 W HA -0.355 4.310 4.660 0.008 0.000 0.394 36 W C -1.480 175.086 176.519 0.078 0.000 1.480 36 W CA 0.221 57.584 57.345 0.029 0.000 1.027 36 W CB -3.332 26.133 29.460 0.009 0.000 2.638 36 W HN 0.096 8.201 8.180 0.182 0.184 1.547 37 K N -4.172 116.187 120.400 -0.068 0.000 3.490 37 K HA -0.494 3.885 4.320 -0.113 -0.127 0.273 37 K C -1.161 175.317 176.600 -0.204 0.000 0.916 37 K CA 1.124 57.356 56.287 -0.091 0.000 0.718 37 K CB -2.084 30.432 32.500 0.027 0.000 1.477 37 K HN -0.155 8.069 8.250 -0.044 0.000 0.452 38 H N -1.840 116.871 119.070 -0.598 0.000 1.791 38 H HA 0.003 4.294 4.556 -0.441 0.000 0.134 38 H C -0.347 174.620 175.328 -0.600 0.000 1.063 38 H CA 1.613 57.209 56.048 -0.753 0.000 0.847 38 H CB 1.931 30.683 29.762 -1.684 0.000 0.609 38 H HN 0.071 8.410 8.280 -0.469 -0.341 0.298 39 N N -0.511 117.900 118.700 -0.482 0.000 2.149 39 N HA -0.262 4.400 4.740 -0.131 0.000 0.188 39 N C 0.754 176.137 175.510 -0.212 0.000 1.019 39 N CA 2.751 55.663 53.050 -0.231 0.000 0.857 39 N CB 0.882 39.289 38.487 -0.133 0.000 0.997 39 N HN -0.592 7.395 8.380 -0.750 -0.056 0.426 40 I N 0.910 121.350 120.570 -0.218 0.000 3.184 40 I HA -0.330 3.769 4.170 -0.117 0.000 0.333 40 I C -0.179 175.845 176.117 -0.155 0.000 1.214 40 I CA 0.780 61.985 61.300 -0.157 0.000 1.465 40 I CB 0.782 38.697 38.000 -0.142 0.000 1.308 40 I HN -0.271 8.180 8.210 -0.250 -0.391 0.525 41 T N 5.099 119.588 114.554 -0.108 0.000 3.046 41 T HA 0.000 4.279 4.350 -0.118 0.000 0.242 41 T C 0.207 174.859 174.700 -0.079 0.000 1.018 41 T CA 0.596 62.639 62.100 -0.095 0.000 1.131 41 T CB 0.276 69.103 68.868 -0.068 0.000 0.904 41 T HN -0.193 7.995 8.240 -0.087 0.000 0.459 42 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 42 Q HA 0.000 4.311 4.340 -0.048 0.000 0.214 42 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 42 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 42 Q HN 0.000 8.233 8.270 -0.062 0.000 0.481