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 2w3i_1_B DATA FIRST_RESID 0 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT XPYPCGKQTL DATA SEQUENCE E 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.875 176.870 0.008 0.000 1.165 0 L CA 0.000 54.845 54.840 0.008 0.000 0.813 0 L CB 0.000 42.065 42.059 0.009 0.000 0.961 1 c N 0.403 119.007 118.600 0.008 0.000 2.437 1 c HA -0.002 4.568 4.570 0.000 0.000 0.283 1 c C 2.515 176.604 174.090 -0.000 0.000 1.424 1 c CA 1.230 57.563 56.329 0.007 0.000 1.782 1 c CB -0.847 41.663 42.510 -0.001 0.000 1.833 1 c HN 0.604 nan 8.230 nan 0.000 0.532 2 S N 0.034 115.732 115.700 -0.003 0.000 2.481 2 S HA 0.058 4.528 4.470 0.000 0.000 0.231 2 S C 0.648 175.247 174.600 -0.002 0.000 0.996 2 S CA 0.457 58.655 58.200 -0.004 0.000 0.942 2 S CB -0.107 63.090 63.200 -0.006 0.000 0.768 2 S HN 0.609 nan 8.310 nan 0.000 0.520 3 L N 2.875 124.099 121.223 0.001 0.000 2.288 3 L HA 0.207 4.547 4.340 0.000 0.000 0.283 3 L C -0.456 176.415 176.870 0.001 0.000 1.072 3 L CA -0.016 54.824 54.840 0.001 0.000 0.862 3 L CB 0.216 42.276 42.059 0.002 0.000 1.245 3 L HN 0.074 nan 8.230 nan 0.000 0.432 4 D N 3.260 123.660 120.400 0.000 0.000 2.686 4 D HA -0.286 4.354 4.640 0.000 0.000 0.235 4 D C 0.772 177.072 176.300 0.001 0.000 1.160 4 D CA 1.307 55.307 54.000 -0.000 0.000 0.645 4 D CB -0.753 40.047 40.800 -0.002 0.000 1.039 4 D HN 0.889 nan 8.370 nan 0.000 0.423 5 N N -0.900 117.802 118.700 0.004 0.000 2.714 5 N HA -0.217 4.523 4.740 0.000 0.000 0.250 5 N C 0.979 176.498 175.510 0.014 0.000 1.117 5 N CA 2.342 55.397 53.050 0.009 0.000 0.719 5 N CB -1.262 37.229 38.487 0.007 0.000 1.081 5 N HN 1.183 nan 8.380 nan 0.000 0.557 6 G N -0.255 108.552 108.800 0.012 0.000 2.187 6 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 6 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 6 G C 0.467 175.373 174.900 0.010 0.000 1.000 6 G CA 1.059 46.167 45.100 0.014 0.000 0.718 6 G HN 1.020 nan 8.290 nan 0.000 0.519 7 D N -2.809 117.593 120.400 0.003 0.000 3.077 7 D HA -0.199 4.441 4.640 0.000 0.000 0.212 7 D C 0.884 177.179 176.300 -0.008 0.000 1.125 7 D CA 1.291 55.290 54.000 -0.003 0.000 0.970 7 D CB -1.724 39.075 40.800 -0.001 0.000 1.110 7 D HN 0.872 nan 8.370 nan 0.000 0.419 8 c N 0.086 118.683 118.600 -0.006 0.000 2.604 8 c HA 0.253 4.822 4.570 0.000 0.000 0.396 8 c C 1.946 176.007 174.090 -0.048 0.000 1.282 8 c CA -0.711 55.607 56.329 -0.019 0.000 2.292 8 c CB 0.899 43.410 42.510 0.002 0.000 2.633 8 c HN 0.227 nan 8.230 nan 0.000 0.620 9 D N -0.423 119.927 120.400 -0.083 0.000 2.149 9 D HA -0.026 4.614 4.640 0.000 0.000 0.201 9 D C 1.531 177.724 176.300 -0.179 0.000 0.972 9 D CA 1.462 55.388 54.000 -0.123 0.000 0.835 9 D CB 0.293 41.002 40.800 -0.153 0.000 0.966 9 D HN 0.704 nan 8.370 nan 0.000 0.476 10 Q N -1.393 118.267 119.800 -0.234 0.000 3.047 10 Q HA 0.246 4.586 4.340 0.000 0.000 0.211 10 Q C -0.416 175.488 176.000 -0.160 0.000 1.151 10 Q CA -0.725 54.861 55.803 -0.361 0.000 0.364 10 Q CB 0.238 28.515 28.738 -0.769 0.000 5.593 10 Q HN -0.044 nan 8.270 nan 0.000 0.295 11 F N 1.050 120.995 119.950 -0.008 0.000 2.518 11 F HA 0.265 4.792 4.527 0.000 0.000 0.359 11 F C 0.232 176.095 175.800 0.105 0.000 1.118 11 F CA -1.180 56.859 58.000 0.065 0.000 1.287 11 F CB 0.419 39.485 39.000 0.110 0.000 1.132 11 F HN 0.235 nan 8.300 nan 0.000 0.587 12 c N 3.645 122.451 118.600 0.343 0.000 2.431 12 c HA 0.711 5.281 4.570 0.000 0.000 0.321 12 c C -0.880 173.363 174.090 0.255 0.000 1.202 12 c CA -0.345 56.127 56.329 0.239 0.000 1.398 12 c CB -0.239 42.332 42.510 0.103 0.000 2.047 12 c HN 0.830 nan 8.230 nan 0.000 0.465 13 H N 1.858 120.956 119.070 0.047 0.000 2.690 13 H HA 0.480 5.036 4.556 -0.000 0.000 0.368 13 H C -0.776 174.563 175.328 0.019 0.000 1.150 13 H CA -0.475 55.588 56.048 0.026 0.000 1.174 13 H CB 1.323 31.097 29.762 0.021 0.000 1.684 13 H HN 0.613 nan 8.280 nan 0.000 0.538 14 E N 1.773 122.031 120.200 0.097 0.000 2.055 14 E HA 0.231 4.581 4.350 0.000 0.000 0.274 14 E C -0.683 175.956 176.600 0.065 0.000 0.949 14 E CA -0.400 56.036 56.400 0.060 0.000 0.775 14 E CB 1.218 30.932 29.700 0.023 0.000 1.097 14 E HN 0.446 nan 8.360 nan 0.000 0.404 15 E N 2.733 122.970 120.200 0.062 0.000 2.145 15 E HA 0.113 4.463 4.350 0.000 0.000 0.270 15 E C -0.596 176.022 176.600 0.030 0.000 0.906 15 E CA -0.445 55.983 56.400 0.047 0.000 0.761 15 E CB 1.198 30.925 29.700 0.045 0.000 1.116 15 E HN 0.408 nan 8.360 nan 0.000 0.408 16 Q N 2.476 122.290 119.800 0.023 0.000 2.475 16 Q HA -0.325 4.015 4.340 0.000 0.000 0.280 16 Q C -0.140 175.869 176.000 0.015 0.000 1.234 16 Q CA 0.621 56.434 55.803 0.016 0.000 0.873 16 Q CB -1.613 27.133 28.738 0.014 0.000 1.256 16 Q HN 0.850 nan 8.270 nan 0.000 0.475 17 N N -0.852 117.858 118.700 0.016 0.000 2.725 17 N HA -0.201 4.539 4.740 0.000 0.000 0.249 17 N C -1.068 174.451 175.510 0.015 0.000 1.103 17 N CA 1.044 54.102 53.050 0.014 0.000 0.707 17 N CB -0.421 38.072 38.487 0.009 0.000 1.043 17 N HN 0.466 nan 8.380 nan 0.000 0.553 18 S N -0.719 114.993 115.700 0.020 0.000 2.569 18 S HA 0.555 5.025 4.470 0.000 0.000 0.280 18 S C -0.184 174.435 174.600 0.031 0.000 1.111 18 S CA -0.572 57.641 58.200 0.021 0.000 0.887 18 S CB 2.160 65.371 63.200 0.018 0.000 1.095 18 S HN 0.071 nan 8.310 nan 0.000 0.476 19 V N 3.190 123.123 119.914 0.031 0.000 2.555 19 V HA 0.418 4.538 4.120 0.000 0.000 0.286 19 V C 0.111 176.233 176.094 0.047 0.000 1.044 19 V CA -0.197 62.128 62.300 0.042 0.000 1.026 19 V CB 1.212 33.055 31.823 0.034 0.000 0.981 19 V HN 0.637 nan 8.190 nan 0.000 0.480 20 V N 6.337 126.294 119.914 0.071 0.000 2.443 20 V HA 0.469 4.589 4.120 0.000 0.000 0.293 20 V C -0.194 175.949 176.094 0.081 0.000 1.021 20 V CA -0.363 61.972 62.300 0.059 0.000 0.848 20 V CB 1.302 33.150 31.823 0.042 0.000 0.998 20 V HN 1.055 nan 8.190 nan 0.000 0.424 21 c N 5.561 124.193 118.600 0.054 0.000 2.405 21 c HA 0.921 5.491 4.570 0.000 0.000 0.365 21 c C 0.701 174.818 174.090 0.045 0.000 1.233 21 c CA -0.087 56.278 56.329 0.059 0.000 2.230 21 c CB 0.624 43.146 42.510 0.021 0.000 2.443 21 c HN 1.074 nan 8.230 nan 0.000 0.556 22 S N 0.409 116.153 115.700 0.074 0.000 2.705 22 S HA 0.848 5.319 4.470 0.000 0.000 0.280 22 S C -1.147 173.419 174.600 -0.057 0.000 1.174 22 S CA -0.630 57.610 58.200 0.067 0.000 0.823 22 S CB 0.895 64.171 63.200 0.126 0.000 1.162 22 S HN 0.823 nan 8.310 nan 0.000 0.487 23 c N 0.727 119.286 118.600 -0.070 0.000 2.994 23 c HA 0.952 5.522 4.570 0.000 0.000 0.304 23 c C 0.936 174.941 174.090 -0.141 0.000 1.273 23 c CA -0.490 55.638 56.329 -0.336 0.000 1.537 23 c CB 1.021 43.435 42.510 -0.161 0.000 2.001 23 c HN 1.241 nan 8.230 nan 0.000 0.471 24 A N 1.236 123.885 122.820 -0.284 0.000 2.366 24 A HA 0.518 4.838 4.320 0.000 0.000 0.250 24 A C 0.420 178.149 177.584 0.242 0.000 1.099 24 A CA -0.073 52.051 52.037 0.145 0.000 0.794 24 A CB 0.138 19.207 19.000 0.116 0.000 1.056 24 A HN 0.925 nan 8.150 nan 0.000 0.499 25 R N -0.506 120.130 120.500 0.226 0.000 2.585 25 R HA 0.331 4.671 4.340 0.000 0.000 0.275 25 R C 1.180 177.575 176.300 0.158 0.000 1.018 25 R CA 1.459 57.658 56.100 0.164 0.000 1.072 25 R CB -0.165 30.206 30.300 0.118 0.000 0.953 25 R HN 1.729 nan 8.270 nan 0.000 0.419 26 G N 2.204 111.049 108.800 0.075 0.000 2.175 26 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 26 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 26 G C -0.753 174.021 174.900 -0.211 0.000 0.982 26 G CA 0.143 45.207 45.100 -0.060 0.000 0.641 26 G HN 0.575 nan 8.290 nan 0.000 0.527 27 Y N 0.668 120.961 120.300 -0.011 0.000 2.509 27 Y HA 0.667 5.217 4.550 -0.000 0.000 0.341 27 Y C 0.758 176.645 175.900 -0.021 0.000 1.038 27 Y CA -0.067 58.016 58.100 -0.028 0.000 1.089 27 Y CB 2.224 40.650 38.460 -0.056 0.000 1.241 27 Y HN 0.308 nan 8.280 nan 0.000 0.468 28 T N -0.040 114.599 114.554 0.142 0.000 2.887 28 T HA 0.536 4.886 4.350 0.000 0.000 0.288 28 T C -1.106 173.633 174.700 0.064 0.000 1.021 28 T CA -0.893 61.253 62.100 0.077 0.000 1.000 28 T CB 1.500 70.391 68.868 0.039 0.000 1.034 28 T HN 0.459 nan 8.240 nan 0.000 0.467 29 L N 3.129 124.374 121.223 0.037 0.000 2.410 29 L HA 0.610 4.950 4.340 0.000 0.000 0.273 29 L C 0.782 177.661 176.870 0.015 0.000 1.144 29 L CA 0.137 54.986 54.840 0.017 0.000 0.863 29 L CB -0.281 41.784 42.059 0.009 0.000 1.140 29 L HN 1.050 nan 8.230 nan 0.000 0.463 30 A N 3.739 126.566 122.820 0.010 0.000 2.387 30 A HA 0.112 4.432 4.320 0.000 0.000 0.251 30 A C 1.000 178.587 177.584 0.005 0.000 1.113 30 A CA 0.160 52.202 52.037 0.008 0.000 0.794 30 A CB -0.004 18.999 19.000 0.005 0.000 1.069 30 A HN 0.861 nan 8.150 nan 0.000 0.506 31 D N 0.098 120.500 120.400 0.004 0.000 2.144 31 D HA -0.153 4.487 4.640 0.000 0.000 0.199 31 D C 1.472 177.774 176.300 0.002 0.000 0.984 31 D CA 1.890 55.892 54.000 0.003 0.000 0.834 31 D CB -0.234 40.567 40.800 0.002 0.000 0.955 31 D HN 0.720 nan 8.370 nan 0.000 0.465 32 N N 0.035 118.735 118.700 0.001 0.000 2.571 32 N HA -0.017 4.723 4.740 0.000 0.000 0.189 32 N C 1.320 176.830 175.510 0.000 0.000 1.154 32 N CA 1.071 54.121 53.050 0.000 0.000 0.907 32 N CB -0.417 38.070 38.487 -0.001 0.000 0.977 32 N HN 0.141 nan 8.380 nan 0.000 0.449 33 G N -0.387 108.413 108.800 0.001 0.000 2.168 33 G HA2 -0.357 3.603 3.960 0.000 0.000 0.257 33 G HA3 -0.357 3.603 3.960 0.000 0.000 0.257 33 G C 0.684 175.583 174.900 -0.001 0.000 0.997 33 G CA 0.988 46.088 45.100 0.001 0.000 0.708 33 G HN 0.558 nan 8.290 nan 0.000 0.520 34 K N -0.852 119.543 120.400 -0.008 0.000 2.606 34 K HA 0.545 4.865 4.320 0.000 0.000 0.199 34 K C 1.400 177.981 176.600 -0.031 0.000 1.403 34 K CA 0.330 56.609 56.287 -0.015 0.000 1.011 34 K CB 0.427 32.920 32.500 -0.010 0.000 1.623 34 K HN 0.563 nan 8.250 nan 0.000 0.512 35 A N 1.280 124.085 122.820 -0.025 0.000 2.407 35 A HA 0.310 4.630 4.320 0.000 0.000 0.248 35 A C -0.245 177.320 177.584 -0.032 0.000 1.082 35 A CA -0.144 51.875 52.037 -0.030 0.000 0.785 35 A CB 0.150 19.142 19.000 -0.012 0.000 1.020 35 A HN 0.419 nan 8.150 nan 0.000 0.489 36 c N 3.222 121.792 118.600 -0.049 0.000 2.281 36 c HA 0.502 5.072 4.570 0.000 0.000 0.325 36 c C -0.159 174.017 174.090 0.143 0.000 1.282 36 c CA -0.631 55.688 56.329 -0.016 0.000 1.640 36 c CB -0.438 41.923 42.510 -0.248 0.000 2.288 36 c HN 0.588 nan 8.230 nan 0.000 0.507 37 I N 5.616 126.288 120.570 0.171 0.000 2.321 37 I HA 0.330 4.500 4.170 0.000 0.000 0.291 37 I C -2.147 174.036 176.117 0.110 0.000 0.998 37 I CA -3.387 57.990 61.300 0.130 0.000 1.227 37 I CB 0.785 38.815 38.000 0.049 0.000 1.368 37 I HN 0.283 nan 8.210 nan 0.000 0.466 38 P HA 0.075 nan 4.420 nan 0.000 0.264 38 P C 0.255 177.441 177.300 -0.189 0.000 1.193 38 P CA 0.268 63.178 63.100 -0.317 0.000 0.763 38 P CB 0.640 32.175 31.700 -0.275 0.000 0.810 42 Y N -1.628 118.637 120.300 -0.060 0.000 3.057 42 Y HA -0.124 4.426 4.550 0.000 0.000 0.192 42 Y C -1.611 174.243 175.900 -0.077 0.000 1.448 42 Y CA 0.181 58.251 58.100 -0.050 0.000 1.065 42 Y CB -2.594 35.847 38.460 -0.031 0.000 1.369 42 Y HN 0.277 nan 8.280 nan 0.000 0.460 43 P HA 0.275 nan 4.420 nan 0.000 0.272 43 P C 0.458 177.761 177.300 0.006 0.000 1.223 43 P CA -0.154 62.837 63.100 -0.182 0.000 0.784 43 P CB 0.741 32.155 31.700 -0.476 0.000 0.923 44 C N -0.368 118.976 119.300 0.073 0.000 2.679 44 C HA 0.530 4.990 4.460 0.000 0.000 0.417 44 C C 1.606 176.720 174.990 0.207 0.000 1.302 44 C CA 0.495 59.608 59.018 0.157 0.000 1.973 44 C CB -1.033 26.812 27.740 0.175 0.000 2.715 44 C HN 1.028 nan 8.230 nan 0.000 0.628 45 G N 1.985 110.867 108.800 0.137 0.000 2.162 45 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 45 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 45 G C -0.139 174.822 174.900 0.101 0.000 0.976 45 G CA 0.493 45.659 45.100 0.110 0.000 0.655 45 G HN 0.867 nan 8.290 nan 0.000 0.533 46 K N 0.839 121.306 120.400 0.112 0.000 2.206 46 K HA 0.418 4.738 4.320 0.000 0.000 0.264 46 K C 0.620 177.267 176.600 0.078 0.000 0.967 46 K CA -0.537 55.803 56.287 0.088 0.000 0.844 46 K CB 1.403 33.953 32.500 0.085 0.000 1.099 46 K HN 0.503 nan 8.250 nan 0.000 0.441 47 Q N 0.920 120.756 119.800 0.060 0.000 2.392 47 Q HA 0.059 4.399 4.340 0.000 0.000 0.262 47 Q C 0.148 176.188 176.000 0.068 0.000 1.003 47 Q CA 0.336 56.174 55.803 0.058 0.000 0.888 47 Q CB 0.403 29.166 28.738 0.041 0.000 1.260 47 Q HN 0.564 nan 8.270 nan 0.000 0.435 48 T N -0.551 114.056 114.554 0.088 0.000 2.806 48 T HA 0.381 4.731 4.350 0.000 0.000 0.290 48 T C 0.789 175.538 174.700 0.081 0.000 0.966 48 T CA -0.690 61.485 62.100 0.124 0.000 1.060 48 T CB 0.561 69.555 68.868 0.210 0.000 0.927 48 T HN 0.521 nan 8.240 nan 0.000 0.485 49 L N 0.306 121.563 121.223 0.056 0.000 2.286 49 L HA 0.394 4.734 4.340 0.000 0.000 0.203 49 L C 1.103 177.999 176.870 0.043 0.000 1.068 49 L CA 0.428 55.288 54.840 0.033 0.000 0.811 49 L CB -0.082 41.980 42.059 0.006 0.000 0.989 49 L HN 0.564 nan 8.230 nan 0.000 0.467 50 E N 0.000 120.234 120.200 0.056 0.000 2.725 50 E HA 0.000 4.350 4.350 0.000 0.000 0.291 50 E CA 0.000 56.449 56.400 0.082 0.000 0.976 50 E CB 0.000 29.723 29.700 0.038 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440