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 1c56_1_A DATA FIRST_RESID 1 DATA SEQUENCE WCSTCLDLAc GASREcYDPc FKAFGRAHGK cMNNKcRcYT 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 W HA 0.000 4.667 4.660 0.012 0.000 0.303 1 W C 0.000 176.530 176.519 0.019 0.000 1.175 1 W CA 0.000 57.355 57.345 0.016 0.000 1.226 1 W CB 0.000 29.471 29.460 0.018 0.000 1.126 2 C N 2.589 121.680 119.300 -0.347 0.000 2.369 2 C HA 0.438 4.708 4.460 -0.317 0.000 0.322 2 C C 0.615 175.477 174.990 -0.213 0.000 1.258 2 C CA -1.121 57.616 59.018 -0.469 0.000 1.487 2 C CB 2.121 29.273 27.740 -0.980 0.000 2.165 2 C HN -0.062 8.047 8.230 -0.201 0.000 0.483 3 S N 4.852 120.477 115.700 -0.125 0.000 2.315 3 S HA -0.142 4.314 4.470 -0.023 0.000 0.211 3 S C 0.667 175.247 174.600 -0.032 0.000 1.029 3 S CA 1.978 60.143 58.200 -0.058 0.000 0.956 3 S CB 0.247 63.412 63.200 -0.058 0.000 0.918 3 S HN 0.556 8.790 8.310 -0.127 0.000 0.470 4 T N 2.430 116.914 114.554 -0.117 0.000 3.855 4 T HA 0.163 4.603 4.350 0.150 0.000 0.306 4 T C -1.942 172.797 174.700 0.066 0.000 1.575 4 T CA -1.849 60.154 62.100 -0.162 0.000 1.214 4 T CB -1.876 66.554 68.868 -0.730 0.000 1.262 4 T HN -0.125 8.022 8.240 -0.155 0.000 0.883 5 C N -0.117 119.249 119.300 0.110 0.000 2.369 5 C HA 0.409 4.885 4.460 0.027 0.000 0.322 5 C C -0.410 174.601 174.990 0.034 0.000 1.258 5 C CA -2.210 56.807 59.018 -0.001 0.000 1.487 5 C CB 1.743 29.328 27.740 -0.257 0.000 2.165 5 C HN -0.477 7.765 8.230 0.109 0.054 0.483 6 L N 3.409 124.660 121.223 0.047 0.000 2.469 6 L HA 0.222 4.537 4.340 -0.041 0.000 0.253 6 L C 0.414 177.273 176.870 -0.018 0.000 1.143 6 L CA -0.612 54.223 54.840 -0.009 0.000 0.804 6 L CB 0.742 42.797 42.059 -0.006 0.000 1.214 6 L HN -0.139 8.137 8.230 0.075 0.000 0.476 7 D N -1.358 119.031 120.400 -0.017 0.000 2.340 7 D HA 0.048 4.696 4.640 0.014 0.000 0.217 7 D C -0.812 175.496 176.300 0.014 0.000 1.081 7 D CA 0.297 54.300 54.000 0.005 0.000 0.842 7 D CB -0.062 40.741 40.800 0.005 0.000 0.934 7 D HN 0.114 8.465 8.370 -0.032 0.000 0.511 8 L N -0.038 121.191 121.223 0.010 0.000 2.325 8 L HA 0.198 4.550 4.340 0.019 0.000 0.279 8 L C -0.922 175.966 176.870 0.030 0.000 1.054 8 L CA -0.840 54.012 54.840 0.019 0.000 0.804 8 L CB 1.692 43.759 42.059 0.014 0.000 1.200 8 L HN -0.702 7.453 8.230 0.003 0.076 0.436 9 A N 1.362 124.202 122.820 0.034 0.000 2.371 9 A HA 0.209 4.754 4.320 0.044 -0.198 0.257 9 A C 0.376 177.985 177.584 0.041 0.000 1.089 9 A CA -0.926 51.135 52.037 0.040 0.000 0.794 9 A CB 0.684 19.707 19.000 0.038 0.000 1.029 9 A HN 0.156 8.325 8.150 0.031 0.000 0.488 10 c N -0.231 118.396 118.600 0.045 0.000 2.749 10 c HA 0.215 4.816 4.570 0.053 0.000 0.296 10 c C 1.275 175.390 174.090 0.043 0.000 2.037 10 c CA -1.003 55.355 56.329 0.049 0.000 1.942 10 c CB 0.675 43.216 42.510 0.052 0.000 1.929 10 c HN -0.295 7.858 8.230 0.046 0.104 0.552 11 G N -0.578 108.248 108.800 0.042 0.000 2.624 11 G HA2 -0.233 3.747 3.960 0.032 0.000 0.190 11 G HA3 -0.233 3.746 3.960 0.032 0.000 0.190 11 G C -1.716 173.203 174.900 0.033 0.000 1.008 11 G CA -0.136 44.985 45.100 0.035 0.000 0.731 11 G HN 0.652 8.970 8.290 0.047 0.000 0.478 12 A N 0.039 122.883 122.820 0.040 0.000 2.509 12 A HA 0.347 4.685 4.320 0.029 0.000 0.282 12 A C -0.036 177.580 177.584 0.053 0.000 1.054 12 A CA -0.478 51.581 52.037 0.037 0.000 0.820 12 A CB 1.115 20.133 19.000 0.030 0.000 1.333 12 A HN -0.352 7.826 8.150 0.047 0.000 0.409 13 S N 4.536 120.268 115.700 0.053 0.000 2.413 13 S HA -0.539 3.989 4.470 0.097 0.000 0.237 13 S C 1.648 176.316 174.600 0.115 0.000 1.044 13 S CA 3.191 61.440 58.200 0.081 0.000 1.024 13 S CB 0.111 63.344 63.200 0.055 0.000 0.829 13 S HN 0.566 8.900 8.310 0.040 0.000 0.475 14 R N -0.510 120.025 120.500 0.058 0.000 2.066 14 R HA -0.237 4.115 4.340 0.020 0.000 0.232 14 R C 1.731 178.101 176.300 0.118 0.000 1.131 14 R CA 3.139 59.267 56.100 0.046 0.000 0.955 14 R CB -0.330 29.953 30.300 -0.028 0.000 0.851 14 R HN 0.111 8.376 8.270 0.028 0.022 0.432 15 E N -0.476 119.773 120.200 0.083 0.000 2.097 15 E HA -0.270 4.124 4.350 0.073 0.000 0.196 15 E C 1.736 178.400 176.600 0.106 0.000 1.000 15 E CA 2.736 59.185 56.400 0.081 0.000 0.804 15 E CB -0.257 29.476 29.700 0.056 0.000 0.740 15 E HN -0.345 7.973 8.360 0.059 0.078 0.454 16 c N -1.444 117.226 118.600 0.117 0.000 2.495 16 c HA 0.033 4.653 4.570 0.085 0.000 0.275 16 c C 1.557 175.739 174.090 0.154 0.000 1.392 16 c CA 1.833 58.230 56.329 0.114 0.000 1.766 16 c CB -1.186 41.386 42.510 0.104 0.000 1.933 16 c HN -0.382 7.915 8.230 0.112 0.000 0.519 17 Y N 1.185 121.521 120.300 0.059 0.000 2.293 17 Y HA -0.453 4.145 4.550 0.080 0.000 0.291 17 Y C 1.628 177.614 175.900 0.144 0.000 1.137 17 Y CA 3.313 61.459 58.100 0.075 0.000 1.202 17 Y CB -0.417 38.058 38.460 0.025 0.000 0.990 17 Y HN -0.031 8.272 8.280 0.290 0.151 0.537 18 D N -0.990 119.632 120.400 0.370 0.000 2.077 18 D HA -0.104 4.790 4.640 0.423 0.000 0.196 18 D C -0.244 176.120 176.300 0.107 0.000 0.986 18 D CA 4.929 59.097 54.000 0.280 0.000 0.829 18 D CB -1.994 38.913 40.800 0.178 0.000 0.983 18 D HN -0.471 8.067 8.370 0.317 0.021 0.453 19 P HA -0.014 4.356 4.420 -0.084 0.000 0.213 19 P C 1.427 178.681 177.300 -0.077 0.000 1.169 19 P CA 2.094 65.167 63.100 -0.046 0.000 0.885 19 P CB -0.297 31.380 31.700 -0.039 0.000 0.779 20 c N -1.987 116.606 118.600 -0.011 0.000 2.397 20 c HA -0.295 4.301 4.570 0.043 0.000 0.286 20 c C 2.011 176.145 174.090 0.073 0.000 1.308 20 c CA 3.207 59.566 56.329 0.051 0.000 1.805 20 c CB -2.462 40.106 42.510 0.098 0.000 1.952 20 c HN 0.059 8.304 8.230 0.026 0.000 0.518 21 F N 0.361 120.185 119.950 -0.210 0.000 2.374 21 F HA -0.048 4.343 4.527 -0.227 0.000 0.291 21 F C 0.772 176.481 175.800 -0.152 0.000 1.084 21 F CA 1.240 59.088 58.000 -0.253 0.000 1.413 21 F CB 0.306 39.022 39.000 -0.473 0.000 1.099 21 F HN -0.690 7.495 8.300 0.056 0.148 0.534 22 K N -1.145 119.024 120.400 -0.384 0.000 2.305 22 K HA -0.200 3.708 4.320 -0.687 0.000 0.199 22 K C 1.461 177.867 176.600 -0.323 0.000 1.047 22 K CA 1.957 57.964 56.287 -0.468 0.000 0.976 22 K CB 0.246 32.552 32.500 -0.324 0.000 0.765 22 K HN -0.496 7.548 8.250 -0.192 0.091 0.474 23 A N -1.781 120.845 122.820 -0.324 0.000 1.862 23 A HA 0.009 4.105 4.320 -0.373 0.000 0.211 23 A C 1.072 178.387 177.584 -0.449 0.000 1.220 23 A CA 2.397 54.150 52.037 -0.473 0.000 0.616 23 A CB 0.099 18.663 19.000 -0.727 0.000 0.878 23 A HN 0.415 8.261 8.150 -0.281 0.135 0.453 24 F N -4.186 115.723 119.950 -0.068 0.000 2.446 24 F HA 0.043 4.538 4.527 -0.055 0.000 0.292 24 F C 1.124 176.904 175.800 -0.034 0.000 1.096 24 F CA -0.176 57.792 58.000 -0.054 0.000 1.438 24 F CB 1.144 40.106 39.000 -0.062 0.000 1.107 24 F HN -0.709 7.408 8.300 -0.306 0.000 0.546 25 G N -2.793 106.106 108.800 0.164 0.000 2.278 25 G HA2 -0.271 3.859 3.960 0.055 0.000 0.210 25 G HA3 -0.271 3.773 3.960 0.140 0.000 0.210 25 G C -1.077 174.062 174.900 0.400 0.000 1.000 25 G CA -0.381 44.835 45.100 0.194 0.000 0.635 25 G HN -0.609 7.684 8.290 0.136 0.078 0.495 26 R N 0.996 121.637 120.500 0.234 0.000 2.439 26 R HA 0.196 4.523 4.340 -0.022 0.000 0.310 26 R C -1.247 175.022 176.300 -0.051 0.000 0.955 26 R CA -1.826 54.302 56.100 0.046 0.000 0.853 26 R CB 1.899 32.189 30.300 -0.015 0.000 1.171 26 R HN -0.380 7.955 8.270 0.227 0.071 0.449 27 A N 6.265 128.897 122.820 -0.312 0.000 3.051 27 A HA -0.002 4.154 4.320 -0.272 0.000 0.257 27 A C -1.603 175.888 177.584 -0.155 0.000 1.785 27 A CA 0.163 51.953 52.037 -0.411 0.000 1.420 27 A CB -1.247 16.972 19.000 -1.300 0.000 1.063 27 A HN 0.709 8.561 8.150 -0.497 0.000 0.630 28 H N 2.181 121.137 119.070 -0.190 0.000 2.953 28 H HA 0.191 4.711 4.556 -0.059 0.000 0.290 28 H C -1.512 173.678 175.328 -0.229 0.000 1.113 28 H CA -0.674 55.249 56.048 -0.208 0.000 1.454 28 H CB 2.022 31.544 29.762 -0.401 0.000 1.525 28 H HN 0.256 8.450 8.280 -0.039 0.062 0.505 29 G N 2.268 111.204 108.800 0.226 0.000 2.782 29 G HA2 0.418 4.599 3.960 0.330 0.000 0.304 29 G HA3 0.418 4.494 3.960 0.151 -0.025 0.304 29 G C -2.627 172.418 174.900 0.241 0.000 1.315 29 G CA 0.146 45.385 45.100 0.232 0.000 0.791 29 G HN -0.130 8.295 8.290 0.224 0.000 0.519 30 K N -2.862 117.643 120.400 0.174 0.000 2.318 30 K HA 0.342 4.738 4.320 0.126 0.000 0.265 30 K C -2.247 174.405 176.600 0.088 0.000 1.055 30 K CA -1.023 55.339 56.287 0.125 0.000 0.896 30 K CB 3.945 36.510 32.500 0.109 0.000 1.479 30 K HN 0.297 8.526 8.250 0.155 0.115 0.449 31 c N 2.060 120.702 118.600 0.070 0.000 2.223 31 c HA 0.519 5.269 4.570 0.059 -0.144 0.324 31 c C -0.841 173.280 174.090 0.051 0.000 1.196 31 c CA -0.925 55.439 56.329 0.058 0.000 1.628 31 c CB -0.932 41.610 42.510 0.054 0.000 2.229 31 c HN 0.292 8.563 8.230 0.068 0.000 0.486 32 M N 9.596 129.224 119.600 0.047 0.000 2.190 32 M HA 0.213 4.725 4.480 0.053 0.000 0.312 32 M C -0.940 175.403 176.300 0.071 0.000 0.990 32 M CA -0.235 55.096 55.300 0.051 0.000 0.927 32 M CB 2.899 35.518 32.600 0.032 0.000 1.571 32 M HN 1.130 9.348 8.290 0.043 0.098 0.427 33 N N 6.418 125.171 118.700 0.088 0.000 2.756 33 N HA -0.345 4.458 4.740 0.104 0.000 0.248 33 N C -0.791 174.776 175.510 0.095 0.000 1.062 33 N CA 0.752 53.870 53.050 0.114 0.000 0.696 33 N CB -1.481 37.120 38.487 0.190 0.000 0.946 33 N HN 1.095 9.521 8.380 0.077 0.000 0.548 34 N N -9.422 109.321 118.700 0.071 0.000 2.713 34 N HA -0.456 4.315 4.740 0.052 0.000 0.251 34 N C -1.713 173.833 175.510 0.060 0.000 1.117 34 N CA 1.893 54.980 53.050 0.061 0.000 0.770 34 N CB -0.658 37.867 38.487 0.062 0.000 1.137 34 N HN 0.442 8.861 8.380 0.065 0.000 0.566 35 K N -3.971 116.465 120.400 0.059 0.000 2.469 35 K HA 0.412 4.891 4.320 0.046 -0.132 0.254 35 K C -1.622 175.002 176.600 0.040 0.000 0.939 35 K CA -1.763 54.551 56.287 0.046 0.000 0.812 35 K CB 4.531 37.055 32.500 0.041 0.000 1.301 35 K HN -0.665 7.434 8.250 0.063 0.189 0.433 36 c N 2.011 120.637 118.600 0.044 0.000 2.499 36 c HA 0.627 5.465 4.570 0.064 -0.230 0.386 36 c C -0.685 173.441 174.090 0.061 0.000 1.293 36 c CA 0.391 56.756 56.329 0.060 0.000 1.884 36 c CB -0.283 42.269 42.510 0.071 0.000 2.509 36 c HN 0.262 8.517 8.230 0.042 0.000 0.566 37 R N 5.659 126.198 120.500 0.065 0.000 2.388 37 R HA 0.590 5.049 4.340 0.057 -0.085 0.314 37 R C -0.992 175.358 176.300 0.083 0.000 0.959 37 R CA -1.344 54.787 56.100 0.051 0.000 0.851 37 R CB 2.609 32.905 30.300 -0.006 0.000 1.168 37 R HN 1.156 9.344 8.270 0.072 0.125 0.472 38 c N 6.502 125.151 118.600 0.082 0.000 2.500 38 c HA 0.234 4.937 4.570 0.033 -0.113 0.367 38 c C -0.968 172.995 174.090 -0.212 0.000 1.283 38 c CA -0.562 55.740 56.329 -0.044 0.000 2.456 38 c CB 0.559 43.093 42.510 0.041 0.000 2.457 38 c HN 0.262 8.602 8.230 0.183 0.000 0.632 39 Y N -2.472 117.669 120.300 -0.266 0.000 2.609 39 Y HA 0.439 4.780 4.550 -0.347 0.000 0.342 39 Y C -2.339 173.388 175.900 -0.289 0.000 1.058 39 Y CA -1.976 55.946 58.100 -0.296 0.000 1.055 39 Y CB 2.870 41.202 38.460 -0.212 0.000 1.292 39 Y HN 0.131 8.006 8.280 -0.674 0.000 0.476 40 T N 0.000 114.497 114.554 -0.096 0.000 3.816 40 T HA 0.000 4.198 4.350 -0.254 0.000 0.228 40 T CA 0.000 62.024 62.100 -0.127 0.000 1.349 40 T CB 0.000 68.767 68.868 -0.168 0.000 0.612 40 T HN 0.000 8.233 8.240 -0.012 0.000 0.658