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 3lwp_1_B DATA FIRST_RESID 3 DATA SEQUENCE FRIRKcPKcG RYTLKEVcPV cGEKTKVAHP PRFSPEDPYG EYRRRWKREV DATA SEQUENCE LGI 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.839 175.800 0.066 0.000 0.967 3 F CA 0.000 58.005 58.000 0.008 0.000 1.383 3 F CB 0.000 39.003 39.000 0.005 0.000 1.145 4 R N 1.308 121.988 120.500 0.301 0.000 2.195 4 R HA 0.359 4.699 4.340 -0.000 0.000 0.197 4 R C 0.217 176.634 176.300 0.196 0.000 0.990 4 R CA 0.133 56.351 56.100 0.196 0.000 1.048 4 R CB 0.546 30.927 30.300 0.135 0.000 0.997 4 R HN 0.428 nan 8.270 nan 0.000 0.502 5 I N 3.063 123.775 120.570 0.236 0.000 2.662 5 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 5 I C 0.315 176.548 176.117 0.192 0.000 1.161 5 I CA 0.692 62.112 61.300 0.199 0.000 1.415 5 I CB 0.260 38.360 38.000 0.166 0.000 1.385 5 I HN 0.045 nan 8.210 nan 0.000 0.552 6 R N 6.286 126.887 120.500 0.169 0.000 2.919 6 R HA 0.728 5.068 4.340 -0.000 0.000 0.260 6 R C -1.056 175.252 176.300 0.014 0.000 1.067 6 R CA -1.147 55.012 56.100 0.098 0.000 1.003 6 R CB 2.150 32.493 30.300 0.072 0.000 1.192 6 R HN 0.545 nan 8.270 nan 0.000 0.488 7 K N -0.790 119.549 120.400 -0.102 0.000 2.527 7 K HA 0.356 4.676 4.320 -0.000 0.000 0.260 7 K C -1.020 175.481 176.600 -0.166 0.000 0.937 7 K CA -0.837 55.292 56.287 -0.262 0.000 0.826 7 K CB 1.770 33.877 32.500 -0.654 0.000 1.359 7 K HN 0.457 nan 8.250 nan 0.000 0.434 8 c N 3.215 121.720 118.600 -0.158 0.000 2.634 8 c HA 0.120 4.690 4.570 -0.000 0.000 0.418 8 c C -1.055 172.974 174.090 -0.102 0.000 1.373 8 c CA -1.035 55.235 56.329 -0.099 0.000 1.756 8 c CB -0.128 42.332 42.510 -0.083 0.000 2.589 8 c HN 0.726 nan 8.230 nan 0.000 0.602 9 P HA 0.000 nan 4.420 nan 0.000 0.219 9 P C 1.304 178.576 177.300 -0.047 0.000 1.154 9 P CA 0.976 64.044 63.100 -0.054 0.000 0.826 9 P CB 0.151 31.833 31.700 -0.029 0.000 0.795 10 K N 0.234 120.611 120.400 -0.038 0.000 1.969 10 K HA -0.131 4.189 4.320 -0.000 0.000 0.216 10 K C 2.119 178.696 176.600 -0.038 0.000 1.048 10 K CA 2.171 58.439 56.287 -0.032 0.000 0.948 10 K CB -1.428 31.058 32.500 -0.023 0.000 0.726 10 K HN 0.224 nan 8.250 nan 0.000 0.442 11 c N -1.823 116.751 118.600 -0.044 0.000 2.464 11 c HA 0.381 4.951 4.570 -0.000 0.000 0.278 11 c C 1.795 175.849 174.090 -0.061 0.000 1.375 11 c CA -0.121 56.181 56.329 -0.044 0.000 1.761 11 c CB -0.952 41.537 42.510 -0.035 0.000 1.944 11 c HN 0.665 nan 8.230 nan 0.000 0.509 12 G N 0.866 109.606 108.800 -0.101 0.000 2.189 12 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.267 12 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.267 12 G C 0.283 175.066 174.900 -0.195 0.000 0.975 12 G CA 0.551 45.558 45.100 -0.156 0.000 0.644 12 G HN 0.836 nan 8.290 nan 0.000 0.537 13 R N 0.117 120.541 120.500 -0.126 0.000 2.538 13 R HA 0.376 4.716 4.340 -0.000 0.000 0.282 13 R C -0.165 176.029 176.300 -0.178 0.000 1.009 13 R CA -0.027 56.023 56.100 -0.083 0.000 1.063 13 R CB -0.196 30.083 30.300 -0.034 0.000 0.945 13 R HN 0.272 nan 8.270 nan 0.000 0.414 14 Y N 2.815 123.108 120.300 -0.012 0.000 2.304 14 Y HA 0.378 4.928 4.550 0.000 0.000 0.328 14 Y C 0.860 176.760 175.900 -0.002 0.000 1.123 14 Y CA 0.587 58.679 58.100 -0.013 0.000 1.218 14 Y CB 1.919 40.367 38.460 -0.020 0.000 1.207 14 Y HN 0.710 nan 8.280 nan 0.000 0.495 15 T N 2.713 117.357 114.554 0.150 0.000 2.802 15 T HA 0.345 4.695 4.350 -0.000 0.000 0.311 15 T C -0.065 174.693 174.700 0.096 0.000 1.405 15 T CA -0.651 61.505 62.100 0.094 0.000 1.016 15 T CB 0.737 69.633 68.868 0.047 0.000 1.352 15 T HN 0.619 nan 8.240 nan 0.000 0.498 16 L N 0.795 122.063 121.223 0.075 0.000 2.513 16 L HA 0.346 4.686 4.340 -0.000 0.000 0.222 16 L C 1.150 178.054 176.870 0.056 0.000 1.096 16 L CA 0.092 54.975 54.840 0.072 0.000 0.857 16 L CB -0.150 41.946 42.059 0.062 0.000 1.026 16 L HN 0.462 nan 8.230 nan 0.000 0.469 17 K N 0.487 120.913 120.400 0.045 0.000 2.180 17 K HA 0.032 4.352 4.320 -0.000 0.000 0.251 17 K C 0.813 177.431 176.600 0.031 0.000 1.014 17 K CA -0.078 56.229 56.287 0.034 0.000 0.913 17 K CB 0.739 33.255 32.500 0.026 0.000 1.008 17 K HN 0.005 nan 8.250 nan 0.000 0.490 18 E N 0.150 120.365 120.200 0.025 0.000 2.318 18 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 18 E C 0.118 176.727 176.600 0.015 0.000 0.998 18 E CA 0.284 56.697 56.400 0.022 0.000 0.859 18 E CB 0.665 30.378 29.700 0.022 0.000 0.812 18 E HN 0.309 nan 8.360 nan 0.000 0.492 19 V N 0.241 120.163 119.914 0.012 0.000 2.448 19 V HA 0.274 4.394 4.120 -0.000 0.000 0.295 19 V C -0.082 176.015 176.094 0.005 0.000 1.025 19 V CA -1.269 61.035 62.300 0.007 0.000 0.859 19 V CB 1.243 33.070 31.823 0.007 0.000 0.988 19 V HN 0.168 nan 8.190 nan 0.000 0.431 20 c N 8.925 127.524 118.600 -0.001 0.000 2.465 20 c HA 0.275 4.845 4.570 -0.000 0.000 0.402 20 c C -0.730 173.360 174.090 0.000 0.000 1.448 20 c CA 0.067 56.393 56.329 -0.005 0.000 1.589 20 c CB 0.383 42.884 42.510 -0.015 0.000 2.535 20 c HN 0.947 nan 8.230 nan 0.000 0.600 21 P HA 0.017 nan 4.420 nan 0.000 0.234 21 P C 1.279 178.581 177.300 0.004 0.000 1.175 21 P CA 0.662 63.766 63.100 0.006 0.000 0.801 21 P CB 0.046 31.753 31.700 0.011 0.000 0.891 22 V N 0.397 120.312 119.914 0.001 0.000 2.273 22 V HA -0.175 3.945 4.120 -0.000 0.000 0.242 22 V C 2.578 178.670 176.094 -0.003 0.000 1.035 22 V CA 2.316 64.616 62.300 -0.001 0.000 1.013 22 V CB -1.390 30.431 31.823 -0.003 0.000 0.652 22 V HN 0.246 nan 8.190 nan 0.000 0.452 23 c N -0.822 117.774 118.600 -0.006 0.000 2.609 23 c HA 0.675 5.245 4.570 -0.000 0.000 0.305 23 c C 2.110 176.197 174.090 -0.005 0.000 1.319 23 c CA 0.107 56.432 56.329 -0.007 0.000 1.793 23 c CB 0.051 42.554 42.510 -0.012 0.000 2.260 23 c HN 0.903 nan 8.230 nan 0.000 0.535 24 G N 0.778 109.576 108.800 -0.004 0.000 2.175 24 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 24 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 24 G C -0.243 174.656 174.900 -0.002 0.000 0.982 24 G CA 0.252 45.351 45.100 -0.002 0.000 0.641 24 G HN 0.615 nan 8.290 nan 0.000 0.527 25 E N 1.150 121.346 120.200 -0.006 0.000 2.404 25 E HA 0.240 4.590 4.350 -0.000 0.000 0.261 25 E C 0.666 177.264 176.600 -0.004 0.000 1.074 25 E CA -0.238 56.158 56.400 -0.006 0.000 0.917 25 E CB 0.609 30.303 29.700 -0.010 0.000 0.965 25 E HN 0.220 nan 8.360 nan 0.000 0.433 26 K N 1.724 122.125 120.400 0.000 0.000 2.524 26 K HA 0.011 4.331 4.320 -0.000 0.000 0.279 26 K C 0.526 177.125 176.600 -0.002 0.000 0.993 26 K CA 0.314 56.604 56.287 0.003 0.000 1.030 26 K CB 0.241 32.746 32.500 0.008 0.000 0.891 26 K HN 0.663 nan 8.250 nan 0.000 0.488 27 T N 0.201 114.756 114.554 0.001 0.000 2.897 27 T HA 0.550 4.900 4.350 -0.000 0.000 0.278 27 T C -0.183 174.520 174.700 0.005 0.000 0.981 27 T CA -0.808 61.287 62.100 -0.008 0.000 0.973 27 T CB 1.713 70.578 68.868 -0.006 0.000 1.092 27 T HN 0.348 nan 8.240 nan 0.000 0.543 28 K N 0.138 120.537 120.400 -0.002 0.000 2.435 28 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 28 K C -1.050 175.571 176.600 0.034 0.000 0.954 28 K CA -0.900 55.399 56.287 0.020 0.000 0.820 28 K CB 2.331 34.840 32.500 0.015 0.000 1.292 28 K HN 0.527 nan 8.250 nan 0.000 0.436 29 V N 3.594 123.552 119.914 0.073 0.000 2.539 29 V HA -0.120 4.000 4.120 -0.000 0.000 0.300 29 V C 1.376 177.513 176.094 0.072 0.000 1.019 29 V CA 0.883 63.252 62.300 0.116 0.000 1.160 29 V CB 0.438 32.364 31.823 0.171 0.000 0.901 29 V HN 1.030 nan 8.190 nan 0.000 0.481 30 A N 4.952 127.799 122.820 0.044 0.000 1.978 30 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 30 A C 1.061 178.529 177.584 -0.194 0.000 1.170 30 A CA 1.056 53.053 52.037 -0.066 0.000 0.636 30 A CB -0.535 18.452 19.000 -0.022 0.000 0.810 30 A HN 0.882 nan 8.150 nan 0.000 0.448 31 H N 0.147 119.175 119.070 -0.070 0.000 2.629 31 H HA 0.311 4.866 4.556 -0.000 0.000 0.357 31 H C -2.263 173.032 175.328 -0.055 0.000 1.121 31 H CA -1.589 54.367 56.048 -0.154 0.000 1.406 31 H CB 0.041 29.518 29.762 -0.474 0.000 1.456 31 H HN 0.219 nan 8.280 nan 0.000 0.579 32 P HA 0.130 nan 4.420 nan 0.000 0.275 32 P C -2.264 175.106 177.300 0.118 0.000 1.228 32 P CA -1.204 61.944 63.100 0.080 0.000 0.786 32 P CB -0.300 31.435 31.700 0.059 0.000 0.927 33 P HA 0.068 nan 4.420 nan 0.000 0.267 33 P C 0.010 177.413 177.300 0.171 0.000 1.201 33 P CA 0.144 63.339 63.100 0.157 0.000 0.775 33 P CB 0.465 32.259 31.700 0.156 0.000 0.854 34 R N 1.135 121.736 120.500 0.169 0.000 2.543 34 R HA 0.349 4.689 4.340 -0.000 0.000 0.277 34 R C -0.257 176.161 176.300 0.196 0.000 1.074 34 R CA 0.037 56.238 56.100 0.168 0.000 1.076 34 R CB 0.132 30.509 30.300 0.129 0.000 0.993 34 R HN 0.474 nan 8.270 nan 0.000 0.459 35 F N 0.999 120.978 119.950 0.048 0.000 2.546 35 F HA 0.377 4.904 4.527 -0.000 0.000 0.320 35 F C -0.646 175.166 175.800 0.020 0.000 1.076 35 F CA -0.466 57.556 58.000 0.037 0.000 0.928 35 F CB 1.841 40.864 39.000 0.038 0.000 1.189 35 F HN 0.525 nan 8.300 nan 0.000 0.465 36 S N 4.463 119.648 115.700 -0.859 0.000 2.538 36 S HA 0.508 4.978 4.470 -0.000 0.000 0.288 36 S C -2.594 171.562 174.600 -0.740 0.000 1.108 36 S CA -1.485 56.397 58.200 -0.530 0.000 0.971 36 S CB 2.049 65.055 63.200 -0.323 0.000 1.041 36 S HN 0.418 nan 8.310 nan 0.000 0.483 37 P HA -0.054 nan 4.420 nan 0.000 0.221 37 P C 0.746 177.982 177.300 -0.105 0.000 1.145 37 P CA 1.117 64.201 63.100 -0.026 0.000 0.795 37 P CB 0.102 31.834 31.700 0.053 0.000 0.775 38 E N -0.740 119.355 120.200 -0.174 0.000 2.072 38 E HA -0.087 4.262 4.350 -0.000 0.000 0.190 38 E C 0.513 176.992 176.600 -0.202 0.000 0.982 38 E CA 0.612 56.919 56.400 -0.154 0.000 0.803 38 E CB -0.954 28.655 29.700 -0.150 0.000 0.755 38 E HN 0.093 nan 8.360 nan 0.000 0.453 39 D N -0.761 119.435 120.400 -0.340 0.000 2.803 39 D HA -0.126 4.514 4.640 -0.000 0.000 0.233 39 D C -1.905 174.253 176.300 -0.237 0.000 1.182 39 D CA 0.359 54.158 54.000 -0.335 0.000 0.726 39 D CB -0.186 40.472 40.800 -0.236 0.000 0.987 39 D HN 0.121 nan 8.370 nan 0.000 0.412 40 P HA -0.126 nan 4.420 nan 0.000 0.218 40 P C 0.735 177.918 177.300 -0.195 0.000 1.149 40 P CA 1.265 64.135 63.100 -0.384 0.000 0.817 40 P CB -0.026 31.265 31.700 -0.681 0.000 0.785 41 Y N -1.986 118.357 120.300 0.071 0.000 2.607 41 Y HA 0.374 4.924 4.550 0.000 0.000 0.266 41 Y C 2.352 178.365 175.900 0.187 0.000 1.178 41 Y CA -0.426 57.779 58.100 0.175 0.000 1.226 41 Y CB -0.551 37.972 38.460 0.106 0.000 1.144 41 Y HN -0.100 nan 8.280 nan 0.000 0.528 42 G N 1.222 110.133 108.800 0.184 0.000 2.505 42 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.220 42 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.220 42 G C 1.452 176.436 174.900 0.140 0.000 1.145 42 G CA 1.467 46.659 45.100 0.155 0.000 0.761 42 G HN 0.541 nan 8.290 nan 0.000 0.571 43 E N -0.570 119.674 120.200 0.074 0.000 2.118 43 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 43 E C 2.107 178.606 176.600 -0.168 0.000 0.992 43 E CA 1.114 57.449 56.400 -0.110 0.000 0.804 43 E CB -0.261 29.270 29.700 -0.282 0.000 0.741 43 E HN 0.653 nan 8.360 nan 0.000 0.458 44 Y N -0.130 120.253 120.300 0.138 0.000 2.365 44 Y HA 0.090 4.640 4.550 -0.000 0.000 0.293 44 Y C 2.516 178.530 175.900 0.190 0.000 1.119 44 Y CA 0.842 59.022 58.100 0.132 0.000 1.203 44 Y CB -0.124 38.387 38.460 0.086 0.000 1.026 44 Y HN -0.044 nan 8.280 nan 0.000 0.549 45 R N 0.817 121.532 120.500 0.357 0.000 2.096 45 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 45 R C 2.029 178.578 176.300 0.415 0.000 1.127 45 R CA 1.401 57.758 56.100 0.428 0.000 0.968 45 R CB -0.050 30.477 30.300 0.377 0.000 0.861 45 R HN 0.250 nan 8.270 nan 0.000 0.440 46 R N -0.462 120.176 120.500 0.230 0.000 2.115 46 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 46 R C 2.406 178.762 176.300 0.094 0.000 1.100 46 R CA 1.171 57.344 56.100 0.123 0.000 0.980 46 R CB -0.177 30.162 30.300 0.065 0.000 0.875 46 R HN 0.148 nan 8.270 nan 0.000 0.445 47 R N -0.145 120.423 120.500 0.114 0.000 2.091 47 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 47 R C 1.915 178.319 176.300 0.174 0.000 1.136 47 R CA 1.958 58.122 56.100 0.107 0.000 0.959 47 R CB -0.305 30.052 30.300 0.095 0.000 0.856 47 R HN 0.361 nan 8.270 nan 0.000 0.437 48 W N 1.353 122.686 121.300 0.056 0.000 2.388 48 W HA -0.122 4.537 4.660 -0.000 0.000 0.294 48 W C 1.846 178.389 176.519 0.039 0.000 1.212 48 W CA 1.352 58.727 57.345 0.051 0.000 1.271 48 W CB -0.113 29.385 29.460 0.062 0.000 1.126 48 W HN -0.061 nan 8.180 nan 0.000 0.535 49 K N 0.329 120.552 120.400 -0.295 0.000 2.116 49 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 49 K C 2.274 178.667 176.600 -0.345 0.000 1.052 49 K CA 1.095 57.001 56.287 -0.635 0.000 0.952 49 K CB -0.180 32.095 32.500 -0.374 0.000 0.729 49 K HN 0.078 nan 8.250 nan 0.000 0.446 50 R N 0.613 121.014 120.500 -0.165 0.000 2.083 50 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 50 R C 2.290 178.524 176.300 -0.111 0.000 1.137 50 R CA 1.962 57.998 56.100 -0.107 0.000 0.951 50 R CB -0.284 29.987 30.300 -0.049 0.000 0.851 50 R HN 0.336 nan 8.270 nan 0.000 0.434 51 E N 0.397 120.539 120.200 -0.097 0.000 2.058 51 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 51 E C 1.962 178.497 176.600 -0.108 0.000 0.997 51 E CA 1.500 57.861 56.400 -0.065 0.000 0.801 51 E CB 0.082 29.781 29.700 -0.002 0.000 0.746 51 E HN 0.071 nan 8.360 nan 0.000 0.450 52 V N 0.924 120.705 119.914 -0.222 0.000 2.255 52 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 52 V C 2.409 178.404 176.094 -0.166 0.000 1.051 52 V CA 1.860 64.022 62.300 -0.231 0.000 1.018 52 V CB -0.466 31.086 31.823 -0.453 0.000 0.641 52 V HN 0.354 nan 8.190 nan 0.000 0.445 53 L N -0.145 120.968 121.223 -0.182 0.000 2.056 53 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 53 L C 1.746 178.567 176.870 -0.081 0.000 1.078 53 L CA 1.435 56.201 54.840 -0.123 0.000 0.749 53 L CB -0.680 41.306 42.059 -0.122 0.000 0.901 53 L HN 0.626 nan 8.230 nan 0.000 0.433 54 G N 0.512 109.267 108.800 -0.074 0.000 2.145 54 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.176 54 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.176 54 G C 0.060 174.936 174.900 -0.040 0.000 1.013 54 G CA 0.120 45.191 45.100 -0.048 0.000 0.689 54 G HN 0.378 nan 8.290 nan 0.000 0.506 55 I N 0.000 120.543 120.570 -0.044 0.000 0.000 55 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 55 I CA 0.000 61.280 61.300 -0.034 0.000 0.000 55 I CB 0.000 37.978 38.000 -0.036 0.000 0.000 55 I HN 0.000 nan 8.210 nan 0.000 0.000