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 2dcw_1_A DATA FIRST_RESID 1 DATA SEQUENCE YITcLFRGAR cRVYSGRScc FGYYcRRDFP GSIFGTcSRR NF 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 4.548 4.550 -0.003 0.000 0.201 1 Y C 0.000 175.896 175.900 -0.006 0.000 1.272 1 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 2 I N 2.418 123.108 120.570 0.200 0.000 2.311 2 I HA 0.302 4.559 4.170 0.144 0.000 0.297 2 I C -0.857 175.294 176.117 0.057 0.000 1.131 2 I CA 0.738 62.108 61.300 0.116 0.000 1.289 2 I CB -1.377 36.662 38.000 0.064 0.000 1.446 2 I HN -0.332 7.981 8.210 0.172 0.000 0.524 3 T N 5.854 120.438 114.554 0.051 0.000 2.718 3 T HA 0.168 4.520 4.350 0.003 0.000 0.306 3 T C -0.135 174.579 174.700 0.023 0.000 1.485 3 T CA -0.605 61.502 62.100 0.012 0.000 0.997 3 T CB 1.318 70.171 68.868 -0.025 0.000 1.504 3 T HN 0.047 8.336 8.240 0.081 0.000 0.497 4 c N -0.723 117.887 118.600 0.017 0.000 2.328 4 c HA 0.311 4.909 4.570 0.046 0.000 0.378 4 c C -0.069 174.052 174.090 0.053 0.000 1.249 4 c CA -1.907 54.448 56.329 0.043 0.000 2.204 4 c CB 1.347 43.894 42.510 0.061 0.000 2.218 4 c HN 0.222 8.449 8.230 -0.005 0.000 0.564 5 L N 1.251 122.513 121.223 0.064 0.000 2.385 5 L HA 0.170 4.541 4.340 0.052 0.000 0.281 5 L C -1.249 175.673 176.870 0.087 0.000 1.106 5 L CA -0.083 54.794 54.840 0.061 0.000 0.856 5 L CB -0.021 42.063 42.059 0.041 0.000 1.186 5 L HN 0.472 8.741 8.230 0.065 0.000 0.453 6 F N 4.282 124.152 119.950 -0.134 0.000 2.411 6 F HA 0.192 4.500 4.527 -0.365 0.000 0.324 6 F C -1.548 174.100 175.800 -0.254 0.000 1.086 6 F CA -1.988 55.860 58.000 -0.254 0.000 1.028 6 F CB 3.448 42.321 39.000 -0.211 0.000 1.284 6 F HN -0.527 7.866 8.300 0.156 0.000 0.501 7 R N 1.094 120.898 120.500 -1.161 0.000 2.504 7 R HA -0.326 3.776 4.340 -0.396 0.000 0.291 7 R C 0.365 176.474 176.300 -0.319 0.000 0.974 7 R CA 0.792 56.475 56.100 -0.694 0.000 1.077 7 R CB -0.748 29.071 30.300 -0.801 0.000 0.926 7 R HN 0.201 6.984 8.270 -2.477 0.000 0.407 8 G N 1.482 110.196 108.800 -0.143 0.000 2.145 8 G HA2 -0.394 3.542 3.960 -0.040 0.000 0.176 8 G HA3 -0.394 3.531 3.960 -0.057 0.000 0.176 8 G C -1.445 173.440 174.900 -0.025 0.000 1.013 8 G CA -0.303 44.760 45.100 -0.061 0.000 0.689 8 G HN 0.611 8.831 8.290 -0.116 0.000 0.506 9 A N -1.480 121.327 122.820 -0.022 0.000 2.479 9 A HA 0.385 4.710 4.320 0.007 0.000 0.296 9 A C -1.733 175.858 177.584 0.012 0.000 1.121 9 A CA -1.186 50.851 52.037 0.001 0.000 0.743 9 A CB 2.289 21.291 19.000 0.005 0.000 1.323 9 A HN -0.147 7.980 8.150 -0.040 0.000 0.415 10 R N -0.445 120.070 120.500 0.025 0.000 2.457 10 R HA 0.216 4.579 4.340 0.038 0.000 0.284 10 R C -0.526 175.776 176.300 0.004 0.000 1.024 10 R CA -0.525 55.597 56.100 0.038 0.000 1.025 10 R CB 1.043 31.393 30.300 0.083 0.000 1.063 10 R HN 0.189 8.474 8.270 0.025 0.000 0.493 11 c N 1.153 119.732 118.600 -0.036 0.000 3.046 11 c HA 0.441 4.927 4.570 -0.141 0.000 0.388 11 c C -1.643 172.294 174.090 -0.256 0.000 1.041 11 c CA -1.852 54.403 56.329 -0.122 0.000 1.241 11 c CB 3.679 46.151 42.510 -0.064 0.000 1.638 11 c HN 0.442 8.664 8.230 -0.013 0.000 0.539 12 R N 2.885 123.084 120.500 -0.503 0.000 2.691 12 R HA 0.184 4.181 4.340 -0.572 0.000 0.259 12 R C 1.046 177.058 176.300 -0.480 0.000 1.048 12 R CA -1.066 54.594 56.100 -0.734 0.000 1.086 12 R CB 1.282 30.576 30.300 -1.677 0.000 1.166 12 R HN 0.146 8.131 8.270 -0.475 0.000 0.526 13 V N -0.526 119.063 119.914 -0.541 0.000 2.255 13 V HA -0.264 3.646 4.120 -0.350 0.000 0.247 13 V C 0.740 176.570 176.094 -0.441 0.000 1.051 13 V CA 3.069 65.039 62.300 -0.550 0.000 1.018 13 V CB -0.371 30.943 31.823 -0.848 0.000 0.641 13 V HN 0.088 7.937 8.190 -0.569 0.000 0.445 14 Y N -3.873 116.349 120.300 -0.131 0.000 2.596 14 Y HA -0.005 4.508 4.550 -0.061 0.000 0.316 14 Y C 0.102 175.937 175.900 -0.109 0.000 1.156 14 Y CA -1.419 56.628 58.100 -0.088 0.000 1.300 14 Y CB -1.953 36.478 38.460 -0.048 0.000 1.130 14 Y HN -0.095 7.686 8.280 -0.831 0.000 0.518 15 S N 1.559 117.201 115.700 -0.096 0.000 2.617 15 S HA -0.109 4.300 4.470 -0.101 0.000 0.255 15 S C 0.836 175.426 174.600 -0.016 0.000 1.318 15 S CA 0.276 58.418 58.200 -0.097 0.000 0.978 15 S CB 1.229 64.335 63.200 -0.156 0.000 0.961 15 S HN -0.503 7.494 8.310 -0.184 0.202 0.582 16 G N 0.408 109.204 108.800 -0.006 0.000 3.107 16 G HA2 -0.082 3.892 3.960 0.025 0.000 0.155 16 G HA3 -0.082 3.892 3.960 0.024 0.000 0.155 16 G C -0.862 174.050 174.900 0.020 0.000 1.875 16 G CA -0.384 44.727 45.100 0.018 0.000 1.004 16 G HN -0.028 8.252 8.290 -0.017 0.000 0.480 17 R N 0.913 121.430 120.500 0.028 0.000 2.698 17 R HA -0.086 4.275 4.340 0.036 0.000 0.266 17 R C -0.197 176.124 176.300 0.036 0.000 1.026 17 R CA 0.621 56.742 56.100 0.035 0.000 1.102 17 R CB 0.557 30.882 30.300 0.041 0.000 0.978 17 R HN 0.112 8.401 8.270 0.032 0.000 0.436 18 S N 1.232 116.961 115.700 0.047 0.000 2.617 18 S HA -0.037 4.458 4.470 0.043 0.000 0.255 18 S C 0.595 175.239 174.600 0.073 0.000 1.318 18 S CA 0.074 58.309 58.200 0.058 0.000 0.978 18 S CB 0.883 64.126 63.200 0.072 0.000 0.961 18 S HN 0.027 8.366 8.310 0.050 0.000 0.582 19 c N -0.039 118.616 118.600 0.092 0.000 2.705 19 c HA -0.136 4.486 4.570 0.086 0.000 0.348 19 c C 0.835 175.010 174.090 0.141 0.000 1.386 19 c CA 0.290 56.685 56.329 0.109 0.000 2.361 19 c CB 0.079 42.669 42.510 0.133 0.000 2.486 19 c HN 0.139 8.427 8.230 0.097 0.000 0.728 20 c N 0.154 118.849 118.600 0.158 0.000 2.713 20 c HA -0.076 4.602 4.570 0.179 0.000 0.330 20 c C -0.191 174.075 174.090 0.293 0.000 1.416 20 c CA 1.187 57.641 56.329 0.207 0.000 2.351 20 c CB 0.274 42.916 42.510 0.220 0.000 2.388 20 c HN 0.209 8.518 8.230 0.131 0.000 0.729 21 F N 2.248 122.287 119.950 0.149 0.000 2.538 21 F HA -0.183 4.408 4.527 0.106 0.000 0.371 21 F C 1.323 177.252 175.800 0.215 0.000 1.087 21 F CA 1.364 59.447 58.000 0.139 0.000 1.250 21 F CB 0.295 39.351 39.000 0.093 0.000 1.110 21 F HN 0.479 9.017 8.300 0.396 0.000 0.570 22 G N 6.033 114.543 108.800 -0.482 0.000 2.148 22 G HA2 -0.381 3.228 3.960 -0.585 0.000 0.254 22 G HA3 -0.381 3.328 3.960 -0.419 0.000 0.254 22 G C -2.029 172.622 174.900 -0.415 0.000 0.981 22 G CA 0.417 45.238 45.100 -0.465 0.000 0.670 22 G HN 0.349 8.260 8.290 -0.631 0.000 0.528 23 Y N -1.797 118.346 120.300 -0.262 0.000 2.433 23 Y HA 0.564 4.893 4.550 -0.561 -0.116 0.337 23 Y C -1.315 174.464 175.900 -0.202 0.000 1.026 23 Y CA -0.761 57.143 58.100 -0.326 0.000 1.037 23 Y CB 3.343 41.687 38.460 -0.193 0.000 1.245 23 Y HN -0.779 7.480 8.280 0.050 0.051 0.443 24 Y N 0.247 120.581 120.300 0.057 0.000 2.730 24 Y HA 0.436 5.011 4.550 0.042 0.000 0.325 24 Y C -2.091 173.823 175.900 0.024 0.000 1.132 24 Y CA -3.117 55.000 58.100 0.027 0.000 1.206 24 Y CB 1.120 39.570 38.460 -0.018 0.000 1.390 24 Y HN 0.095 7.795 8.280 -0.967 0.000 0.555 25 c N 1.734 120.507 118.600 0.287 0.000 2.301 25 c HA 0.441 5.238 4.570 0.155 -0.135 0.323 25 c C -0.344 173.772 174.090 0.044 0.000 1.265 25 c CA -1.015 55.394 56.329 0.133 0.000 1.503 25 c CB -0.582 41.947 42.510 0.031 0.000 2.195 25 c HN 0.099 8.471 8.230 0.237 0.000 0.477 26 R N 6.492 127.020 120.500 0.047 0.000 2.674 26 R HA 0.414 4.690 4.340 -0.105 0.000 0.266 26 R C -0.551 175.712 176.300 -0.063 0.000 1.016 26 R CA -1.671 54.402 56.100 -0.044 0.000 1.062 26 R CB 2.284 32.570 30.300 -0.023 0.000 1.142 26 R HN 0.406 8.740 8.270 0.107 0.000 0.517 27 R N -0.014 120.427 120.500 -0.098 0.000 2.574 27 R HA -0.119 4.134 4.340 -0.146 0.000 0.266 27 R C 0.120 176.350 176.300 -0.117 0.000 1.157 27 R CA 0.605 56.624 56.100 -0.135 0.000 1.187 27 R CB 0.535 30.735 30.300 -0.166 0.000 1.179 27 R HN 0.347 8.555 8.270 -0.104 0.000 0.600 28 D N -0.750 119.514 120.400 -0.225 0.000 2.290 28 D HA 0.027 4.664 4.640 -0.005 0.000 0.224 28 D C -0.005 176.296 176.300 0.001 0.000 0.967 28 D CA 2.160 56.067 54.000 -0.156 0.000 0.893 28 D CB 1.394 42.007 40.800 -0.313 0.000 1.037 28 D HN 0.197 8.362 8.370 -0.343 0.000 0.477 29 F N -7.389 112.565 119.950 0.006 0.000 2.713 29 F HA 0.409 4.934 4.527 -0.003 0.000 0.311 29 F C -2.940 172.860 175.800 0.000 0.000 1.141 29 F CA -3.886 54.115 58.000 0.001 0.000 0.939 29 F CB 0.302 39.304 39.000 0.004 0.000 1.325 29 F HN -0.901 6.905 8.300 -0.824 0.000 0.453 30 P HA -0.163 4.286 4.420 0.049 0.000 0.252 30 P C -0.576 176.818 177.300 0.156 0.000 1.183 30 P CA 1.016 64.187 63.100 0.117 0.000 0.973 30 P CB -1.350 30.410 31.700 0.099 0.000 0.990 31 G N 3.249 112.090 108.800 0.068 0.000 2.157 31 G HA2 -0.271 3.721 3.960 0.053 0.000 0.118 31 G HA3 -0.271 3.776 3.960 0.145 0.000 0.118 31 G C -0.878 174.036 174.900 0.023 0.000 1.032 31 G CA -0.315 44.835 45.100 0.083 0.000 0.697 31 G HN -0.018 8.272 8.290 -0.001 0.000 0.495 32 S N -0.807 114.782 115.700 -0.184 0.000 2.718 32 S HA 0.297 4.632 4.470 -0.225 0.000 0.300 32 S C -0.638 173.861 174.600 -0.169 0.000 1.117 32 S CA -1.005 56.983 58.200 -0.352 0.000 1.002 32 S CB 1.810 64.432 63.200 -0.964 0.000 1.092 32 S HN -0.521 7.678 8.310 -0.185 0.000 0.542 33 I N 0.487 121.017 120.570 -0.066 0.000 3.883 33 I HA 0.219 4.333 4.170 -0.094 0.000 0.305 33 I C -1.452 174.733 176.117 0.113 0.000 1.247 33 I CA 0.318 61.645 61.300 0.044 0.000 1.350 33 I CB 1.570 39.712 38.000 0.237 0.000 1.194 33 I HN 0.222 8.391 8.210 -0.067 0.000 0.441 34 F N -2.038 117.798 119.950 -0.191 0.000 2.523 34 F HA 0.209 4.648 4.527 -0.145 0.000 0.329 34 F C -1.022 174.676 175.800 -0.171 0.000 1.061 34 F CA -0.636 57.274 58.000 -0.149 0.000 0.967 34 F CB 2.616 41.567 39.000 -0.082 0.000 1.218 34 F HN -0.711 7.710 8.300 0.203 0.000 0.480 35 G N -1.616 107.181 108.800 -0.004 0.000 2.896 35 G HA2 0.590 4.743 3.960 -0.023 0.000 0.247 35 G HA3 0.590 4.748 3.960 -0.069 -0.240 0.247 35 G C -1.881 173.023 174.900 0.007 0.000 1.187 35 G CA -0.067 45.016 45.100 -0.027 0.000 0.837 35 G HN 0.238 8.385 8.290 -0.064 0.104 0.559 36 T N -0.599 113.959 114.554 0.007 0.000 2.853 36 T HA 0.349 4.710 4.350 0.020 0.000 0.311 36 T C -2.278 172.449 174.700 0.046 0.000 1.307 36 T CA -0.885 61.231 62.100 0.026 0.000 1.019 36 T CB 3.277 72.167 68.868 0.036 0.000 1.264 36 T HN 0.074 8.315 8.240 0.000 0.000 0.497 37 c N 3.125 121.753 118.600 0.046 0.000 2.514 37 c HA 0.472 5.291 4.570 0.119 -0.178 0.392 37 c C -0.716 173.431 174.090 0.095 0.000 1.294 37 c CA -0.604 55.773 56.329 0.079 0.000 1.957 37 c CB -0.519 42.017 42.510 0.043 0.000 2.541 37 c HN 0.033 8.279 8.230 0.026 0.000 0.569 38 S N 5.261 121.035 115.700 0.124 0.000 2.599 38 S HA 0.440 4.952 4.470 0.071 0.000 0.287 38 S C -2.042 172.388 174.600 -0.284 0.000 1.105 38 S CA -1.295 56.930 58.200 0.042 0.000 0.899 38 S CB 3.555 66.836 63.200 0.135 0.000 1.100 38 S HN 0.444 8.855 8.310 0.170 0.000 0.482 39 R N 0.578 120.826 120.500 -0.420 0.000 2.543 39 R HA 0.018 3.016 4.340 -2.236 0.000 0.277 39 R C 0.331 176.081 176.300 -0.917 0.000 1.074 39 R CA 0.162 55.600 56.100 -1.103 0.000 1.076 39 R CB 0.413 30.282 30.300 -0.720 0.000 0.993 39 R HN 0.243 8.410 8.270 -0.173 0.000 0.459 40 R N 1.596 121.495 120.500 -1.002 0.000 2.801 40 R HA -0.219 3.655 4.340 -0.777 0.000 0.273 40 R C -0.320 175.884 176.300 -0.160 0.000 1.080 40 R CA 0.632 56.379 56.100 -0.588 0.000 1.197 40 R CB 0.868 30.928 30.300 -0.399 0.000 1.109 40 R HN -0.033 7.528 8.270 -1.181 0.000 0.535 41 N N -0.437 118.279 118.700 0.027 0.000 2.361 41 N HA 0.195 4.870 4.740 -0.108 0.000 0.302 41 N C -1.418 174.141 175.510 0.081 0.000 1.074 41 N CA -0.419 52.625 53.050 -0.011 0.000 0.850 41 N CB 1.427 39.897 38.487 -0.028 0.000 1.228 41 N HN 0.105 8.557 8.380 0.119 0.000 0.491 42 F N 0.000 119.913 119.950 -0.061 0.000 0.000 42 F HA 0.000 4.502 4.527 -0.042 0.000 0.000 42 F CA 0.000 57.970 58.000 -0.049 0.000 0.000 42 F CB 0.000 38.963 39.000 -0.062 0.000 0.000 42 F HN 0.000 7.884 8.300 -0.694 0.000 0.000