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 1fwo_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHVcDDNFSc PAGSTcSSAF GFRNLSLVWG cSPVE 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 D HA 0.000 4.685 4.640 0.075 0.000 0.175 1 D C 0.000 176.398 176.300 0.164 0.000 2.045 1 D CA 0.000 54.050 54.000 0.083 0.000 0.868 1 D CB 0.000 40.838 40.800 0.064 0.000 0.688 2 H N -0.103 119.014 119.070 0.079 0.000 2.760 2 H HA 0.371 4.982 4.556 0.091 0.000 0.301 2 H C -1.328 174.095 175.328 0.158 0.000 1.498 2 H CA -1.520 54.598 56.048 0.117 0.000 1.525 2 H CB 1.872 31.725 29.762 0.152 0.000 1.771 2 H HN 0.195 8.583 8.280 0.257 0.046 0.827 3 V N 0.201 120.127 119.914 0.020 0.000 2.848 3 V HA 0.018 4.522 4.120 0.240 -0.240 0.262 3 V C -2.521 173.555 176.094 -0.029 0.000 1.061 3 V CA -0.270 62.085 62.300 0.091 0.000 0.930 3 V CB 0.366 32.247 31.823 0.096 0.000 1.058 3 V HN 0.162 8.006 8.190 -0.576 0.000 0.491 4 c N 7.893 126.545 118.600 0.085 0.000 2.463 4 c HA 0.260 4.719 4.570 -0.184 0.000 0.380 4 c C 0.309 174.510 174.090 0.186 0.000 1.264 4 c CA 0.113 56.409 56.329 -0.056 0.000 2.161 4 c CB 0.747 43.057 42.510 -0.335 0.000 2.515 4 c HN 0.395 8.894 8.230 0.447 0.000 0.565 5 D N 2.374 122.834 120.400 0.100 0.000 4.541 5 D HA -0.475 4.217 4.640 0.087 0.000 0.226 5 D C -0.899 175.479 176.300 0.130 0.000 0.548 5 D CA 2.765 56.865 54.000 0.168 0.000 1.208 5 D CB -0.471 40.606 40.800 0.461 0.000 0.737 5 D HN 0.314 8.667 8.370 -0.028 0.000 0.401 6 D N -0.534 119.956 120.400 0.151 0.000 2.467 6 D HA -0.050 4.635 4.640 0.076 0.000 0.111 6 D C -1.052 175.297 176.300 0.081 0.000 1.441 6 D CA 1.099 55.151 54.000 0.087 0.000 1.444 6 D CB 1.714 42.545 40.800 0.051 0.000 2.206 6 D HN 0.040 8.532 8.370 0.203 0.000 0.202 7 N N 2.664 121.381 118.700 0.027 0.000 2.670 7 N HA -0.165 4.570 4.740 -0.007 0.000 0.296 7 N C -0.497 175.029 175.510 0.028 0.000 1.216 7 N CA 0.665 53.708 53.050 -0.011 0.000 1.123 7 N CB -1.494 36.949 38.487 -0.073 0.000 1.459 7 N HN 0.045 8.429 8.380 0.007 0.000 0.509 8 F N 1.418 121.302 119.950 -0.109 0.000 2.769 8 F HA 0.129 4.571 4.527 -0.142 0.000 0.313 8 F C -2.822 172.969 175.800 -0.015 0.000 1.146 8 F CA 0.451 58.390 58.000 -0.103 0.000 0.934 8 F CB 3.096 42.021 39.000 -0.125 0.000 1.283 8 F HN 0.032 8.377 8.300 0.127 0.030 0.443 9 S N 1.156 116.629 115.700 -0.377 0.000 2.580 9 S HA 0.185 4.848 4.470 0.227 -0.057 0.281 9 S C -2.178 172.341 174.600 -0.135 0.000 1.129 9 S CA -0.159 58.022 58.200 -0.033 0.000 0.862 9 S CB 1.888 65.062 63.200 -0.043 0.000 1.090 9 S HN 0.160 7.633 8.310 -1.396 0.000 0.451 10 c N 1.776 120.446 118.600 0.118 0.000 2.871 10 c HA 0.294 4.865 4.570 0.002 0.000 0.378 10 c C -1.588 172.585 174.090 0.138 0.000 1.052 10 c CA -1.089 55.304 56.329 0.106 0.000 1.250 10 c CB 2.798 45.446 42.510 0.231 0.000 1.689 10 c HN 0.686 9.140 8.230 0.239 -0.081 0.506 11 P HA -0.038 4.413 4.420 0.051 0.000 0.232 11 P C -0.966 176.359 177.300 0.042 0.000 1.738 11 P CA 0.368 63.497 63.100 0.048 0.000 0.948 11 P CB -1.844 29.870 31.700 0.023 0.000 1.943 12 A N -1.178 121.675 122.820 0.055 0.000 2.765 12 A HA -0.391 3.950 4.320 0.035 0.000 0.286 12 A C 0.121 177.730 177.584 0.042 0.000 1.457 12 A CA 1.374 53.428 52.037 0.028 0.000 0.899 12 A CB -1.027 17.961 19.000 -0.019 0.000 0.983 12 A HN 0.255 8.384 8.150 0.095 0.077 0.584 13 G N -6.144 102.690 108.800 0.057 0.000 3.393 13 G HA2 -0.026 3.955 3.960 0.036 0.000 0.255 13 G HA3 -0.026 3.956 3.960 0.037 0.000 0.255 13 G C -1.386 173.553 174.900 0.064 0.000 1.097 13 G CA -0.822 44.306 45.100 0.046 0.000 0.780 13 G HN 0.368 8.648 8.290 0.070 0.052 0.540 14 S N -2.651 113.107 115.700 0.096 0.000 2.761 14 S HA 0.543 5.209 4.470 0.094 -0.139 0.290 14 S C -1.677 173.020 174.600 0.161 0.000 1.222 14 S CA -0.678 57.594 58.200 0.119 0.000 0.954 14 S CB 3.090 66.367 63.200 0.128 0.000 1.281 14 S HN -0.704 7.595 8.310 0.107 0.076 0.527 15 T N -0.529 114.135 114.554 0.185 0.000 2.896 15 T HA 0.284 4.752 4.350 0.196 0.000 0.297 15 T C -0.998 173.837 174.700 0.226 0.000 1.108 15 T CA -1.723 60.486 62.100 0.181 0.000 1.004 15 T CB 2.462 71.394 68.868 0.106 0.000 1.159 15 T HN 0.582 8.909 8.240 0.181 0.021 0.499 16 c N 5.248 123.922 118.600 0.122 0.000 2.492 16 c HA 0.166 4.941 4.570 0.164 -0.107 0.362 16 c C 1.282 175.331 174.090 -0.068 0.000 1.207 16 c CA 0.324 56.631 56.329 -0.037 0.000 1.626 16 c CB -2.322 39.948 42.510 -0.400 0.000 2.239 16 c HN 0.726 9.005 8.230 0.081 0.000 0.547 17 S N 6.975 122.745 115.700 0.118 0.000 2.380 17 S HA -0.383 4.118 4.470 0.051 0.000 0.229 17 S C 0.049 174.586 174.600 -0.104 0.000 1.043 17 S CA 3.129 61.373 58.200 0.074 0.000 1.038 17 S CB 0.176 63.505 63.200 0.215 0.000 0.872 17 S HN 0.725 9.207 8.310 0.287 0.000 0.456 18 S N 0.468 115.973 115.700 -0.325 0.000 3.066 18 S HA -0.271 2.979 4.470 -2.035 0.000 0.845 18 S C -1.848 172.540 174.600 -0.354 0.000 0.957 18 S CA 0.949 58.623 58.200 -0.876 0.000 1.344 18 S CB 0.223 63.023 63.200 -0.667 0.000 0.987 18 S HN -0.148 8.099 8.310 -0.098 0.005 0.359 19 A N 3.562 126.231 122.820 -0.252 0.000 2.504 19 A HA 0.229 4.610 4.320 0.102 0.000 0.285 19 A C -1.353 176.442 177.584 0.352 0.000 1.261 19 A CA -0.746 51.399 52.037 0.180 0.000 0.741 19 A CB 1.698 20.947 19.000 0.415 0.000 1.327 19 A HN -0.389 7.323 8.150 -0.731 0.000 0.441 20 F N -2.858 117.200 119.950 0.179 0.000 2.797 20 F HA -0.289 4.506 4.527 0.446 0.000 0.273 20 F C -0.347 175.483 175.800 0.050 0.000 1.020 20 F CA 0.086 58.220 58.000 0.223 0.000 0.961 20 F CB -0.366 38.752 39.000 0.197 0.000 1.020 20 F HN 0.453 9.002 8.300 0.414 0.000 0.840 21 G N -2.120 106.763 108.800 0.138 0.000 3.575 21 G HA2 -0.120 3.956 3.960 -0.031 0.000 0.273 21 G HA3 -0.120 3.844 3.960 0.005 0.000 0.273 21 G C 0.131 175.038 174.900 0.011 0.000 1.053 21 G CA -0.394 44.715 45.100 0.015 0.000 0.803 21 G HN 0.157 8.565 8.290 0.196 0.000 0.528 22 F N -3.296 116.610 119.950 -0.073 0.000 2.664 22 F HA 0.376 4.867 4.527 -0.060 0.000 0.303 22 F C -0.293 175.479 175.800 -0.047 0.000 1.092 22 F CA -0.727 57.227 58.000 -0.077 0.000 1.305 22 F CB 0.515 39.438 39.000 -0.129 0.000 1.054 22 F HN -0.363 7.893 8.300 0.041 0.069 0.565 23 R N -1.991 118.052 120.500 -0.762 0.000 1.653 23 R HA -0.152 4.016 4.340 -0.287 0.000 0.040 23 R C -1.899 174.165 176.300 -0.394 0.000 0.794 23 R CA 0.219 55.980 56.100 -0.565 0.000 3.152 23 R CB 0.855 30.688 30.300 -0.780 0.000 0.856 23 R HN -0.345 7.475 8.270 -0.628 0.073 0.557 24 N N -1.671 116.786 118.700 -0.404 0.000 2.522 24 N HA -0.214 4.574 4.740 0.079 0.000 0.281 24 N C -0.537 174.957 175.510 -0.026 0.000 1.267 24 N CA 0.742 53.746 53.050 -0.076 0.000 0.675 24 N CB -0.548 37.903 38.487 -0.060 0.000 0.890 24 N HN -0.096 7.877 8.380 -0.677 0.000 0.542 25 L N -4.741 116.536 121.223 0.090 0.000 3.069 25 L HA 0.389 4.746 4.340 0.029 0.000 0.271 25 L C -0.492 176.417 176.870 0.065 0.000 1.201 25 L CA 0.297 55.187 54.840 0.084 0.000 1.015 25 L CB 0.567 42.705 42.059 0.132 0.000 1.371 25 L HN -0.309 8.102 8.230 0.302 0.000 0.574 26 S N -1.302 114.389 115.700 -0.015 0.000 1.773 26 S HA -0.063 4.344 4.470 -0.105 0.000 0.203 26 S C -1.223 173.228 174.600 -0.250 0.000 0.762 26 S CA 0.656 58.746 58.200 -0.184 0.000 1.503 26 S CB 1.379 64.387 63.200 -0.320 0.000 0.926 26 S HN -0.408 7.872 8.310 0.052 0.062 0.380 27 L N -0.038 121.023 121.223 -0.271 0.000 2.975 27 L HA -0.241 4.265 4.340 0.276 0.000 0.550 27 L C -1.562 175.226 176.870 -0.137 0.000 1.001 27 L CA 0.588 55.456 54.840 0.047 0.000 1.291 27 L CB -0.561 41.643 42.059 0.241 0.000 1.434 27 L HN -0.091 7.987 8.230 -0.253 0.000 0.696 28 V N 3.439 123.350 119.914 -0.005 0.000 2.559 28 V HA 0.161 4.047 4.120 -0.390 0.000 0.289 28 V C -1.840 174.366 176.094 0.185 0.000 1.036 28 V CA -0.614 61.591 62.300 -0.159 0.000 0.887 28 V CB 1.265 32.931 31.823 -0.261 0.000 1.022 28 V HN -0.049 8.327 8.190 0.310 0.000 0.442 29 W N 4.254 125.581 121.300 0.044 0.000 3.121 29 W HA 0.387 5.104 4.660 0.094 0.000 0.415 29 W C -2.195 174.425 176.519 0.167 0.000 1.059 29 W CA -0.900 56.498 57.345 0.088 0.000 1.185 29 W CB 0.551 30.035 29.460 0.040 0.000 1.478 29 W HN -0.466 7.169 8.180 -0.907 0.000 0.615 30 G N -1.534 107.588 108.800 0.536 0.000 2.682 30 G HA2 0.059 4.340 3.960 0.536 0.000 0.303 30 G HA3 0.059 4.191 3.960 0.288 0.000 0.303 30 G C -2.945 172.376 174.900 0.702 0.000 1.341 30 G CA -0.506 44.900 45.100 0.510 0.000 0.784 30 G HN -0.261 8.397 8.290 0.612 0.000 0.497 31 c N -0.489 118.415 118.600 0.506 0.000 2.365 31 c HA 0.886 6.095 4.570 0.689 -0.226 0.351 31 c C -0.410 173.832 174.090 0.253 0.000 1.240 31 c CA -1.672 54.949 56.329 0.488 0.000 2.062 31 c CB 0.666 43.343 42.510 0.278 0.000 2.387 31 c HN 0.149 8.542 8.230 0.271 0.000 0.537 32 S N 3.667 119.496 115.700 0.216 0.000 2.472 32 S HA 0.510 5.052 4.470 0.120 0.000 0.303 32 S C -2.316 172.348 174.600 0.107 0.000 1.099 32 S CA -2.488 55.793 58.200 0.135 0.000 1.077 32 S CB 1.420 64.690 63.200 0.117 0.000 1.031 32 S HN 1.011 9.393 8.310 0.246 0.076 0.487 33 P HA 0.156 4.776 4.420 0.064 -0.162 0.276 33 P C -0.937 176.395 177.300 0.054 0.000 1.264 33 P CA -0.511 62.625 63.100 0.061 0.000 0.769 33 P CB 0.384 32.111 31.700 0.046 0.000 0.840 34 V N 3.145 123.090 119.914 0.052 0.000 2.720 34 V HA -0.268 3.878 4.120 0.044 0.000 0.256 34 V C -0.234 175.880 176.094 0.032 0.000 1.082 34 V CA 1.813 64.139 62.300 0.042 0.000 1.101 34 V CB 0.914 32.761 31.823 0.040 0.000 0.693 34 V HN 0.376 8.600 8.190 0.057 0.000 0.479 35 E N 0.000 120.218 120.200 0.030 0.000 0.000 35 E HA 0.000 4.363 4.350 0.022 0.000 0.000 35 E CA 0.000 56.414 56.400 0.023 0.000 0.000 35 E CB 0.000 29.712 29.700 0.019 0.000 0.000 35 E HN 0.000 8.346 8.360 0.033 0.034 0.000