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 1wpd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VScTGSKDcY APcRKQTGcP YGKcMNRKcK cNRc 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 V HA 0.000 4.153 4.120 0.055 0.000 0.244 1 V C 0.000 176.184 176.094 0.150 0.000 1.182 1 V CA 0.000 62.352 62.300 0.087 0.000 1.235 1 V CB 0.000 31.866 31.823 0.072 0.000 1.184 2 S N 2.858 118.607 115.700 0.081 0.000 2.462 2 S HA 0.398 4.906 4.470 0.063 0.000 0.294 2 S C -0.446 174.106 174.600 -0.080 0.000 1.144 2 S CA -0.840 57.361 58.200 0.002 0.000 1.088 2 S CB 0.955 64.132 63.200 -0.039 0.000 1.009 2 S HN -0.128 8.210 8.310 0.045 0.000 0.484 3 c N 3.920 122.380 118.600 -0.232 0.000 2.423 3 c HA 0.379 4.908 4.570 -0.068 0.000 0.378 3 c C -0.158 173.781 174.090 -0.251 0.000 1.244 3 c CA -0.921 55.317 56.329 -0.152 0.000 1.978 3 c CB 3.001 45.528 42.510 0.028 0.000 2.252 3 c HN 0.575 8.484 8.230 -0.534 0.000 0.526 4 T N 0.643 115.123 114.554 -0.123 0.000 4.278 4 T HA 0.045 4.311 4.350 -0.140 0.000 0.319 4 T C -0.492 174.180 174.700 -0.047 0.000 0.904 4 T CA 0.664 62.700 62.100 -0.106 0.000 0.952 4 T CB 0.246 69.056 68.868 -0.096 0.000 1.093 4 T HN 0.416 8.617 8.240 -0.065 0.000 0.464 5 G N 1.197 109.985 108.800 -0.021 0.000 3.712 5 G HA2 0.319 4.276 3.960 -0.006 0.000 0.327 5 G HA3 0.319 4.279 3.960 0.000 0.000 0.327 5 G C -1.622 173.288 174.900 0.016 0.000 1.566 5 G CA 0.324 45.423 45.100 -0.002 0.000 0.953 5 G HN 0.177 8.457 8.290 -0.016 0.000 0.488 6 S N 0.201 115.912 115.700 0.019 0.000 2.930 6 S HA 0.260 4.746 4.470 0.027 0.000 0.306 6 S C -1.349 173.266 174.600 0.025 0.000 1.238 6 S CA -0.424 57.794 58.200 0.030 0.000 1.000 6 S CB 1.370 64.604 63.200 0.056 0.000 1.342 6 S HN -0.472 7.844 8.310 0.010 0.000 0.575 7 K N 0.390 120.808 120.400 0.029 0.000 3.010 7 K HA 0.332 4.663 4.320 0.018 0.000 0.211 7 K C -1.690 174.927 176.600 0.028 0.000 1.146 7 K CA -0.158 56.142 56.287 0.023 0.000 1.070 7 K CB 0.242 32.753 32.500 0.018 0.000 0.908 7 K HN 0.243 8.514 8.250 0.036 0.000 0.463 8 D N -1.606 118.817 120.400 0.039 0.000 3.667 8 D HA -0.154 4.519 4.640 0.054 0.000 0.252 8 D C -1.405 174.935 176.300 0.066 0.000 1.035 8 D CA 0.286 54.315 54.000 0.048 0.000 1.062 8 D CB -1.184 39.634 40.800 0.031 0.000 0.948 8 D HN 0.041 8.363 8.370 0.040 0.071 0.418 9 c N 0.208 118.875 118.600 0.111 0.000 2.810 9 c HA -0.050 4.558 4.570 0.064 0.000 0.283 9 c C 1.002 175.171 174.090 0.131 0.000 1.408 9 c CA 1.055 57.455 56.329 0.118 0.000 1.727 9 c CB 0.566 43.173 42.510 0.161 0.000 2.089 9 c HN -0.232 8.076 8.230 0.131 0.000 0.608 10 Y N -0.409 119.891 120.300 -0.001 0.000 2.365 10 Y HA -0.444 4.103 4.550 -0.003 0.000 0.287 10 Y C 2.090 177.982 175.900 -0.014 0.000 1.162 10 Y CA 3.062 61.158 58.100 -0.005 0.000 1.260 10 Y CB -1.438 37.021 38.460 -0.002 0.000 0.976 10 Y HN 0.177 8.789 8.280 0.553 0.000 0.548 11 A N -0.046 122.854 122.820 0.133 0.000 1.826 11 A HA -0.202 4.155 4.320 0.061 0.000 0.214 11 A C -0.875 176.725 177.584 0.026 0.000 1.212 11 A CA 4.156 56.231 52.037 0.063 0.000 0.605 11 A CB -2.564 16.465 19.000 0.049 0.000 0.861 11 A HN 0.355 8.546 8.150 0.150 0.049 0.447 12 P HA -0.203 4.218 4.420 0.001 0.000 0.218 12 P C 1.204 178.495 177.300 -0.015 0.000 1.146 12 P CA 2.409 65.510 63.100 0.002 0.000 0.813 12 P CB -0.573 31.130 31.700 0.004 0.000 0.778 13 c N -2.949 115.634 118.600 -0.028 0.000 2.541 13 c HA -0.074 4.466 4.570 -0.050 0.000 0.284 13 c C 1.673 175.728 174.090 -0.058 0.000 1.341 13 c CA 2.183 58.476 56.329 -0.059 0.000 1.732 13 c CB -1.258 41.185 42.510 -0.112 0.000 2.126 13 c HN -0.316 7.859 8.230 -0.016 0.046 0.505 14 R N 0.926 121.398 120.500 -0.047 0.000 2.133 14 R HA -0.422 3.939 4.340 -0.073 -0.065 0.247 14 R C 1.607 177.882 176.300 -0.042 0.000 1.151 14 R CA 3.449 59.522 56.100 -0.046 0.000 0.971 14 R CB -0.490 29.805 30.300 -0.008 0.000 0.866 14 R HN 0.331 8.460 8.270 -0.029 0.125 0.447 15 K N -3.170 117.214 120.400 -0.027 0.000 2.032 15 K HA -0.292 4.014 4.320 -0.023 0.000 0.209 15 K C 2.474 179.057 176.600 -0.028 0.000 1.048 15 K CA 3.007 59.280 56.287 -0.024 0.000 0.927 15 K CB -0.478 32.013 32.500 -0.015 0.000 0.712 15 K HN -0.411 7.809 8.250 -0.020 0.019 0.441 16 Q N -2.842 116.939 119.800 -0.031 0.000 1.969 16 Q HA -0.140 4.185 4.340 -0.025 0.000 0.198 16 Q C 1.712 177.690 176.000 -0.036 0.000 0.978 16 Q CA 2.143 57.928 55.803 -0.031 0.000 0.830 16 Q CB -0.054 28.666 28.738 -0.031 0.000 0.896 16 Q HN -0.294 7.868 8.270 -0.032 0.089 0.431 17 T N -3.259 111.265 114.554 -0.049 0.000 2.732 17 T HA -0.215 4.111 4.350 -0.039 0.000 0.261 17 T C 0.859 175.522 174.700 -0.062 0.000 1.040 17 T CA 1.970 64.039 62.100 -0.053 0.000 1.145 17 T CB 0.751 69.579 68.868 -0.067 0.000 0.866 17 T HN 0.131 8.236 8.240 -0.055 0.102 0.427 18 G N -1.017 107.735 108.800 -0.080 0.000 2.433 18 G HA2 -0.214 3.771 3.960 -0.077 0.000 0.211 18 G HA3 -0.214 3.691 3.960 -0.091 0.000 0.211 18 G C -1.534 173.265 174.900 -0.170 0.000 1.214 18 G CA -0.583 44.458 45.100 -0.099 0.000 1.271 18 G HN -0.790 7.352 8.290 -0.078 0.101 0.503 19 c N 2.446 120.881 118.600 -0.274 0.000 2.401 19 c HA -0.182 4.093 4.570 -0.491 0.000 0.386 19 c C 0.473 174.239 174.090 -0.540 0.000 1.411 19 c CA -1.710 54.260 56.329 -0.599 0.000 1.575 19 c CB -1.822 39.999 42.510 -1.147 0.000 2.564 19 c HN -0.062 8.041 8.230 -0.211 0.000 0.580 20 P HA -0.199 4.232 4.420 0.018 0.000 0.234 20 P C -1.611 175.787 177.300 0.162 0.000 1.167 20 P CA 0.583 63.631 63.100 -0.087 0.000 0.763 20 P CB 0.060 31.754 31.700 -0.010 0.000 0.835 21 Y N -2.780 117.614 120.300 0.157 0.000 2.385 21 Y HA -0.062 4.634 4.550 0.244 0.000 0.346 21 Y C 0.107 176.082 175.900 0.124 0.000 1.270 21 Y CA -0.429 57.778 58.100 0.178 0.000 1.472 21 Y CB 0.129 38.637 38.460 0.079 0.000 1.354 21 Y HN -0.641 6.977 8.280 -0.975 0.077 0.611 22 G N -2.554 106.414 108.800 0.279 0.000 2.673 22 G HA2 0.075 3.934 3.960 -0.262 0.000 0.292 22 G HA3 0.075 3.540 3.960 -0.825 0.000 0.292 22 G C -1.609 173.295 174.900 0.006 0.000 1.450 22 G CA 0.064 45.058 45.100 -0.175 0.000 0.837 22 G HN -0.473 8.049 8.290 0.387 0.000 0.505 23 K N 0.732 121.089 120.400 -0.073 0.000 2.493 23 K HA 0.243 4.585 4.320 0.035 0.000 0.207 23 K C -0.644 175.963 176.600 0.012 0.000 1.033 23 K CA -1.496 54.788 56.287 -0.003 0.000 1.161 23 K CB 0.309 32.799 32.500 -0.017 0.000 0.873 23 K HN 0.251 8.205 8.250 -0.168 0.195 0.491 24 c N 0.199 118.820 118.600 0.035 0.000 2.657 24 c HA -0.181 4.389 4.570 0.039 0.024 0.404 24 c C -0.270 173.882 174.090 0.102 0.000 1.369 24 c CA 0.534 56.917 56.329 0.089 0.000 1.665 24 c CB -1.858 40.787 42.510 0.224 0.000 2.453 24 c HN -0.399 7.741 8.230 0.010 0.096 0.599 25 M N 10.374 130.011 119.600 0.062 0.000 2.464 25 M HA 0.310 4.825 4.480 0.058 0.000 0.308 25 M C -1.339 174.985 176.300 0.040 0.000 1.127 25 M CA -0.328 55.002 55.300 0.049 0.000 0.913 25 M CB 4.406 37.027 32.600 0.034 0.000 1.689 25 M HN 0.071 8.388 8.290 0.045 0.000 0.445 26 N N 3.223 121.944 118.700 0.035 0.000 5.495 26 N HA -0.478 4.277 4.740 0.024 0.000 0.335 26 N C -1.192 174.336 175.510 0.031 0.000 0.914 26 N CA 1.494 54.560 53.050 0.027 0.000 1.149 26 N CB -0.540 37.959 38.487 0.020 0.000 0.791 26 N HN 0.314 8.715 8.380 0.035 0.000 0.517 27 R N -1.190 119.324 120.500 0.024 0.000 2.395 27 R HA -0.286 4.070 4.340 0.028 0.000 0.203 27 R C -0.020 176.295 176.300 0.025 0.000 1.076 27 R CA 1.273 57.387 56.100 0.024 0.000 1.059 27 R CB -0.191 30.119 30.300 0.017 0.000 0.860 27 R HN 0.264 8.546 8.270 0.020 0.000 0.476 28 K N 0.055 120.471 120.400 0.026 0.000 2.404 28 K HA 0.148 4.480 4.320 0.020 0.000 0.257 28 K C -1.689 174.929 176.600 0.029 0.000 1.026 28 K CA -1.403 54.897 56.287 0.023 0.000 0.951 28 K CB 0.384 32.894 32.500 0.016 0.000 1.203 28 K HN -0.576 7.604 8.250 0.028 0.087 0.446 29 c N 5.487 124.106 118.600 0.031 0.000 2.705 29 c HA -0.054 4.553 4.570 0.062 0.000 0.382 29 c C -1.093 172.995 174.090 -0.003 0.000 1.322 29 c CA 1.267 57.616 56.329 0.034 0.000 2.290 29 c CB 0.341 42.875 42.510 0.041 0.000 2.650 29 c HN 0.509 8.757 8.230 0.029 0.000 0.695 30 K N 3.857 124.231 120.400 -0.043 0.000 2.232 30 K HA 0.030 4.308 4.320 -0.069 0.000 0.348 30 K C -1.264 175.249 176.600 -0.146 0.000 1.653 30 K CA -0.255 55.989 56.287 -0.072 0.000 1.028 30 K CB 0.840 33.319 32.500 -0.035 0.000 1.411 30 K HN -0.001 8.215 8.250 -0.057 0.000 0.463 31 c N 0.718 119.179 118.600 -0.231 0.000 2.970 31 c HA -0.221 3.977 4.570 -0.619 0.000 0.381 31 c C -0.349 173.627 174.090 -0.190 0.000 1.234 31 c CA 0.206 56.331 56.329 -0.340 0.000 1.851 31 c CB -0.499 41.849 42.510 -0.271 0.000 2.576 31 c HN 0.415 8.530 8.230 -0.191 0.000 0.714 32 N N 0.767 119.369 118.700 -0.163 0.000 2.405 32 N HA -0.097 4.629 4.740 -0.023 0.000 0.269 32 N C -0.123 175.372 175.510 -0.024 0.000 1.249 32 N CA 0.355 53.383 53.050 -0.038 0.000 0.974 32 N CB 1.367 39.894 38.487 0.065 0.000 1.204 32 N HN 0.097 8.334 8.380 -0.238 0.000 0.565 33 R N 1.580 122.090 120.500 0.016 0.000 2.335 33 R HA 0.176 4.512 4.340 -0.007 0.000 0.302 33 R C -0.511 175.810 176.300 0.035 0.000 1.147 33 R CA -0.741 55.366 56.100 0.011 0.000 1.111 33 R CB -0.552 29.753 30.300 0.008 0.000 1.122 33 R HN 0.343 8.639 8.270 0.043 0.000 0.557 34 c N 0.000 118.613 118.600 0.021 0.000 2.653 34 c HA 0.000 4.615 4.570 0.075 0.000 0.325 34 c CA 0.000 56.347 56.329 0.031 0.000 1.963 34 c CB 0.000 42.501 42.510 -0.014 0.000 2.134 34 c HN 0.000 8.228 8.230 -0.004 0.000 0.568