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 3oas_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.101 45.100 0.001 0.000 0.502 4 I N -1.221 119.350 120.570 0.002 0.000 4.054 4 I HA -0.282 3.888 4.170 0.000 0.000 0.121 4 I C 1.091 177.210 176.117 0.003 0.000 0.419 4 I CA 1.474 62.776 61.300 0.002 0.000 1.233 4 I CB -0.532 37.470 38.000 0.003 0.000 1.090 4 I HN 0.517 nan 8.210 nan 0.000 0.191 5 R N 2.210 122.712 120.500 0.004 0.000 2.407 5 R HA 0.538 4.878 4.340 0.000 0.000 0.303 5 R C -0.179 176.124 176.300 0.005 0.000 0.981 5 R CA -0.555 55.548 56.100 0.005 0.000 0.905 5 R CB 1.369 31.672 30.300 0.007 0.000 1.099 5 R HN 0.226 nan 8.270 nan 0.000 0.459 6 E N 1.920 122.123 120.200 0.006 0.000 2.318 6 E HA 0.168 4.518 4.350 0.000 0.000 0.265 6 E C -0.548 176.056 176.600 0.007 0.000 1.069 6 E CA -0.491 55.912 56.400 0.005 0.000 0.893 6 E CB 1.300 31.002 29.700 0.004 0.000 1.076 6 E HN 0.118 nan 8.360 nan 0.000 0.414 7 K N 1.844 122.247 120.400 0.005 0.000 2.234 7 K HA 0.266 4.586 4.320 0.000 0.000 0.282 7 K C -0.558 176.049 176.600 0.011 0.000 1.039 7 K CA -0.517 55.775 56.287 0.008 0.000 0.928 7 K CB 0.607 33.111 32.500 0.005 0.000 1.039 7 K HN 0.245 nan 8.250 nan 0.000 0.470 8 I N 3.050 123.634 120.570 0.023 0.000 2.707 8 I HA 0.319 4.489 4.170 0.000 0.000 0.309 8 I C -0.227 175.923 176.117 0.054 0.000 1.001 8 I CA -0.972 60.349 61.300 0.035 0.000 1.129 8 I CB 1.559 39.588 38.000 0.048 0.000 1.308 8 I HN 0.557 nan 8.210 nan 0.000 0.466 9 K N 4.508 124.946 120.400 0.063 0.000 2.668 9 K HA 0.452 4.772 4.320 0.000 0.000 0.246 9 K C -1.599 175.092 176.600 0.151 0.000 0.976 9 K CA -0.819 55.533 56.287 0.108 0.000 0.902 9 K CB 1.466 33.967 32.500 0.003 0.000 1.172 9 K HN 0.136 nan 8.250 nan 0.000 0.452 10 L N 3.271 124.638 121.223 0.240 0.000 2.433 10 L HA 0.178 4.518 4.340 0.000 0.000 0.275 10 L C 0.349 177.456 176.870 0.394 0.000 1.128 10 L CA -0.415 54.590 54.840 0.274 0.000 0.875 10 L CB 0.258 42.476 42.059 0.264 0.000 1.171 10 L HN 0.434 nan 8.230 nan 0.000 0.463 11 V N 2.272 122.336 119.914 0.251 0.000 2.649 11 V HA 0.172 4.292 4.120 0.000 0.000 0.292 11 V C 1.025 177.088 176.094 -0.051 0.000 1.055 11 V CA -0.463 61.938 62.300 0.169 0.000 1.023 11 V CB 1.498 33.350 31.823 0.048 0.000 0.992 11 V HN 0.891 nan 8.190 nan 0.000 0.480 12 S N 2.200 117.732 115.700 -0.280 0.000 2.533 12 S HA 0.062 4.532 4.470 0.000 0.000 0.282 12 S C 1.417 175.732 174.600 -0.476 0.000 1.304 12 S CA 0.046 57.685 58.200 -0.936 0.000 1.063 12 S CB 0.711 63.600 63.200 -0.519 0.000 0.881 12 S HN 1.098 nan 8.310 nan 0.000 0.493 13 S N 3.968 119.376 115.700 -0.487 0.000 2.522 13 S HA 0.266 4.736 4.470 0.000 0.000 0.227 13 S C 0.736 175.226 174.600 -0.183 0.000 0.986 13 S CA 0.124 58.180 58.200 -0.240 0.000 0.929 13 S CB -0.177 62.917 63.200 -0.177 0.000 0.769 13 S HN 0.822 nan 8.310 nan 0.000 0.529 14 A N 0.661 123.350 122.820 -0.219 0.000 2.239 14 A HA 0.741 5.061 4.320 0.000 0.000 0.303 14 A C 1.480 179.002 177.584 -0.104 0.000 1.114 14 A CA -0.263 51.691 52.037 -0.138 0.000 0.871 14 A CB -0.218 18.702 19.000 -0.134 0.000 1.201 14 A HN 0.368 nan 8.150 nan 0.000 0.506 15 G N -0.531 108.230 108.800 -0.065 0.000 2.559 15 G HA2 0.084 4.044 3.960 0.000 0.000 0.216 15 G HA3 0.084 4.044 3.960 0.000 0.000 0.216 15 G C 0.855 175.743 174.900 -0.019 0.000 1.126 15 G CA 1.187 46.264 45.100 -0.038 0.000 0.778 15 G HN 1.231 nan 8.290 nan 0.000 0.543 16 T N -1.407 113.133 114.554 -0.023 0.000 2.908 16 T HA 0.343 4.693 4.350 0.000 0.000 0.301 16 T C 1.629 176.372 174.700 0.071 0.000 1.019 16 T CA 0.175 62.289 62.100 0.023 0.000 1.152 16 T CB 1.689 70.578 68.868 0.034 0.000 0.966 16 T HN 0.060 nan 8.240 nan 0.000 0.540 17 G N 1.093 109.954 108.800 0.101 0.000 2.471 17 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 17 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 17 G C 0.735 175.786 174.900 0.252 0.000 1.125 17 G CA 0.137 45.328 45.100 0.151 0.000 0.775 17 G HN 1.045 nan 8.290 nan 0.000 0.548 18 H N 0.154 119.292 119.070 0.114 0.000 2.948 18 H HA 0.248 4.804 4.556 0.000 0.000 0.351 18 H C -0.161 175.317 175.328 0.250 0.000 1.079 18 H CA 0.470 56.546 56.048 0.048 0.000 1.407 18 H CB 0.233 30.002 29.762 0.011 0.000 1.373 18 H HN 0.147 nan 8.280 nan 0.000 0.605 19 F N 2.497 122.100 119.950 -0.578 0.000 2.790 19 F HA 0.483 5.010 4.527 0.000 0.000 0.337 19 F C -1.727 173.856 175.800 -0.363 0.000 1.163 19 F CA -1.174 56.679 58.000 -0.246 0.000 0.997 19 F CB 0.603 39.574 39.000 -0.048 0.000 1.437 19 F HN 0.331 nan 8.300 nan 0.000 0.512 20 Y N -0.749 119.568 120.300 0.027 0.000 2.753 20 Y HA 0.729 5.279 4.550 0.000 0.000 0.324 20 Y C -0.390 175.590 175.900 0.134 0.000 1.147 20 Y CA -1.301 56.759 58.100 -0.067 0.000 1.173 20 Y CB 2.046 40.405 38.460 -0.168 0.000 1.361 20 Y HN 0.845 nan 8.280 nan 0.000 0.545 21 T N 0.539 115.106 114.554 0.022 0.000 3.193 21 T HA 0.563 4.913 4.350 0.000 0.000 0.332 21 T C -1.148 173.533 174.700 -0.031 0.000 1.208 21 T CA -0.142 61.977 62.100 0.031 0.000 1.080 21 T CB 1.057 69.945 68.868 0.033 0.000 1.180 21 T HN 0.810 nan 8.240 nan 0.000 0.469 22 T N 1.460 116.026 114.554 0.020 0.000 2.653 22 T HA 0.702 5.052 4.350 0.000 0.000 0.306 22 T C -1.126 173.587 174.700 0.022 0.000 1.426 22 T CA 0.090 62.200 62.100 0.016 0.000 1.008 22 T CB 1.181 70.081 68.868 0.054 0.000 1.692 22 T HN 1.004 nan 8.240 nan 0.000 0.483 23 T N 0.513 115.080 114.554 0.023 0.000 2.859 23 T HA 0.799 5.149 4.350 0.000 0.000 0.281 23 T C -0.816 173.899 174.700 0.025 0.000 1.005 23 T CA -0.642 61.470 62.100 0.019 0.000 1.025 23 T CB 1.330 70.205 68.868 0.013 0.000 0.977 23 T HN 0.778 nan 8.240 nan 0.000 0.458 24 K N 2.452 122.864 120.400 0.020 0.000 2.577 24 K HA 0.125 4.445 4.320 0.000 0.000 0.267 24 K C -1.777 174.832 176.600 0.015 0.000 0.979 24 K CA -0.562 55.737 56.287 0.020 0.000 0.942 24 K CB 1.261 33.777 32.500 0.026 0.000 1.343 24 K HN 0.791 nan 8.250 nan 0.000 0.436 25 N N 3.758 122.466 118.700 0.013 0.000 2.472 25 N HA 0.044 4.784 4.740 0.000 0.000 0.277 25 N C 0.515 176.030 175.510 0.010 0.000 1.081 25 N CA 0.028 53.084 53.050 0.010 0.000 0.973 25 N CB 1.745 40.237 38.487 0.008 0.000 1.105 25 N HN 0.657 nan 8.380 nan 0.000 0.470 26 K N 4.125 124.530 120.400 0.008 0.000 1.978 26 K HA -0.103 4.217 4.320 0.000 0.000 0.214 26 K C 1.691 178.295 176.600 0.007 0.000 1.049 26 K CA 1.798 58.090 56.287 0.007 0.000 0.939 26 K CB -0.152 32.351 32.500 0.005 0.000 0.721 26 K HN 0.577 nan 8.250 nan 0.000 0.441 27 R N -0.115 120.388 120.500 0.006 0.000 2.105 27 R HA -0.109 4.231 4.340 0.000 0.000 0.239 27 R C 2.373 178.677 176.300 0.006 0.000 1.135 27 R CA 1.932 58.035 56.100 0.005 0.000 0.967 27 R CB -0.868 29.434 30.300 0.004 0.000 0.861 27 R HN 0.621 nan 8.270 nan 0.000 0.442 28 T N -0.884 113.674 114.554 0.007 0.000 2.720 28 T HA -0.093 4.257 4.350 0.000 0.000 0.268 28 T C 0.658 175.363 174.700 0.009 0.000 1.037 28 T CA 1.029 63.134 62.100 0.008 0.000 1.144 28 T CB 0.126 68.999 68.868 0.009 0.000 0.864 28 T HN -0.038 nan 8.240 nan 0.000 0.444 29 K N 1.351 121.757 120.400 0.010 0.000 2.731 29 K HA 0.309 4.629 4.320 0.000 0.000 0.257 29 K C -2.781 173.826 176.600 0.012 0.000 1.032 29 K CA -1.663 54.631 56.287 0.012 0.000 0.983 29 K CB 2.433 34.941 32.500 0.014 0.000 1.248 29 K HN 0.013 nan 8.250 nan 0.000 0.484 30 P HA -0.146 nan 4.420 nan 0.000 0.215 30 P C 0.103 177.410 177.300 0.011 0.000 1.157 30 P CA 0.960 64.066 63.100 0.009 0.000 0.856 30 P CB 0.207 31.912 31.700 0.007 0.000 0.786 31 E N 2.015 122.222 120.200 0.012 0.000 2.414 31 E HA -0.033 4.317 4.350 0.000 0.000 0.263 31 E C -0.344 176.266 176.600 0.017 0.000 1.000 31 E CA 0.242 56.650 56.400 0.013 0.000 0.914 31 E CB 0.422 30.129 29.700 0.012 0.000 0.948 31 E HN 0.183 nan 8.360 nan 0.000 0.444 32 K N 1.492 121.902 120.400 0.018 0.000 2.344 32 K HA 0.112 4.432 4.320 0.000 0.000 0.260 32 K C -0.282 176.336 176.600 0.029 0.000 0.988 32 K CA -0.417 55.885 56.287 0.024 0.000 0.909 32 K CB 0.255 32.768 32.500 0.022 0.000 0.968 32 K HN 0.290 nan 8.250 nan 0.000 0.505 33 L N 2.770 124.016 121.223 0.040 0.000 2.298 33 L HA 0.260 4.600 4.340 0.000 0.000 0.284 33 L C -0.746 176.158 176.870 0.056 0.000 1.013 33 L CA -0.077 54.791 54.840 0.047 0.000 0.824 33 L CB 1.061 43.153 42.059 0.055 0.000 1.221 33 L HN 0.534 nan 8.230 nan 0.000 0.418 34 E N 4.263 124.492 120.200 0.048 0.000 2.183 34 E HA 0.717 5.067 4.350 0.000 0.000 0.271 34 E C -0.059 176.573 176.600 0.054 0.000 0.919 34 E CA -0.344 56.088 56.400 0.053 0.000 0.781 34 E CB 1.700 31.422 29.700 0.037 0.000 1.140 34 E HN 0.499 nan 8.360 nan 0.000 0.402 35 L N -0.701 120.561 121.223 0.066 0.000 3.616 35 L HA 0.431 4.771 4.340 0.000 0.000 0.363 35 L C -0.825 176.089 176.870 0.072 0.000 1.344 35 L CA -0.958 53.918 54.840 0.061 0.000 0.997 35 L CB -0.129 41.965 42.059 0.059 0.000 1.365 35 L HN 0.340 nan 8.230 nan 0.000 0.607 36 K N 2.039 122.495 120.400 0.093 0.000 6.088 36 K HA -0.082 4.238 4.320 0.000 0.000 0.624 36 K C -0.966 175.733 176.600 0.165 0.000 1.685 36 K CA 0.823 57.191 56.287 0.134 0.000 1.516 36 K CB -0.183 32.379 32.500 0.105 0.000 1.815 36 K HN 0.293 nan 8.250 nan 0.000 0.319 37 K N 3.335 123.835 120.400 0.167 0.000 2.507 37 K HA 0.285 4.605 4.320 0.000 0.000 0.252 37 K C -0.117 176.500 176.600 0.029 0.000 0.943 37 K CA -0.847 55.420 56.287 -0.033 0.000 0.808 37 K CB 0.972 33.030 32.500 -0.736 0.000 1.142 37 K HN 0.314 nan 8.250 nan 0.000 0.426 38 F N 3.307 123.126 119.950 -0.218 0.000 2.682 38 F HA -0.118 4.409 4.527 -0.000 0.000 0.328 38 F C 0.631 176.347 175.800 -0.140 0.000 1.207 38 F CA 1.143 58.880 58.000 -0.438 0.000 1.379 38 F CB 0.550 39.160 39.000 -0.650 0.000 1.100 38 F HN 0.646 nan 8.300 nan 0.000 0.621 39 D N 2.476 122.347 120.400 -0.882 0.000 2.654 39 D HA 0.233 4.873 4.640 0.000 0.000 0.231 39 D C -2.872 173.034 176.300 -0.658 0.000 1.239 39 D CA -1.676 52.070 54.000 -0.423 0.000 0.790 39 D CB 1.534 42.343 40.800 0.013 0.000 1.480 39 D HN 0.127 nan 8.370 nan 0.000 0.442 40 P HA 0.108 nan 4.420 nan 0.000 0.245 40 P C 1.139 178.354 177.300 -0.141 0.000 1.206 40 P CA 0.198 63.220 63.100 -0.130 0.000 0.781 40 P CB 0.531 32.164 31.700 -0.112 0.000 0.994 41 V N -1.570 118.244 119.914 -0.165 0.000 3.307 41 V HA 0.020 4.140 4.120 0.000 0.000 0.253 41 V C 1.832 177.861 176.094 -0.109 0.000 1.149 41 V CA 0.912 63.153 62.300 -0.099 0.000 1.112 41 V CB -0.002 31.791 31.823 -0.051 0.000 0.777 41 V HN -0.079 nan 8.190 nan 0.000 0.464 42 V N -0.812 118.995 119.914 -0.178 0.000 3.661 42 V HA 0.218 4.338 4.120 0.000 0.000 0.271 42 V C 1.458 177.434 176.094 -0.196 0.000 1.315 42 V CA 0.324 62.525 62.300 -0.166 0.000 1.072 42 V CB -0.227 31.496 31.823 -0.166 0.000 0.830 42 V HN 0.539 nan 8.190 nan 0.000 0.443 43 R N -0.358 119.962 120.500 -0.301 0.000 4.000 43 R HA -0.201 4.139 4.340 0.000 0.000 0.348 43 R C 0.501 176.707 176.300 -0.158 0.000 1.204 43 R CA 1.050 57.038 56.100 -0.186 0.000 0.987 43 R CB -0.987 29.314 30.300 0.002 0.000 1.446 43 R HN 0.412 nan 8.270 nan 0.000 0.555 44 Q N -0.449 119.147 119.800 -0.340 0.000 2.423 44 Q HA 0.240 4.580 4.340 0.000 0.000 0.278 44 Q C -1.139 174.737 176.000 -0.207 0.000 1.097 44 Q CA -0.810 54.920 55.803 -0.122 0.000 0.809 44 Q CB 1.520 30.238 28.738 -0.034 0.000 1.391 44 Q HN 0.260 nan 8.270 nan 0.000 0.428 45 H N 0.324 119.420 119.070 0.044 0.000 3.291 45 H HA 0.197 4.753 4.556 0.000 0.000 0.256 45 H C 0.148 175.492 175.328 0.026 0.000 1.315 45 H CA 0.293 56.393 56.048 0.087 0.000 1.521 45 H CB 0.250 30.103 29.762 0.152 0.000 1.621 45 H HN 0.097 nan 8.280 nan 0.000 0.498 46 V N 4.007 123.955 119.914 0.058 0.000 3.170 46 V HA 0.133 4.253 4.120 0.000 0.000 0.309 46 V C 0.156 176.298 176.094 0.081 0.000 1.071 46 V CA -0.728 61.585 62.300 0.021 0.000 1.063 46 V CB 0.857 32.623 31.823 -0.096 0.000 1.123 46 V HN 0.549 nan 8.190 nan 0.000 0.464 47 I N 4.875 125.453 120.570 0.013 0.000 2.241 47 I HA 0.256 4.426 4.170 0.000 0.000 0.294 47 I C -0.463 175.658 176.117 0.005 0.000 1.145 47 I CA 0.132 61.454 61.300 0.037 0.000 1.261 47 I CB -0.570 37.438 38.000 0.014 0.000 1.475 47 I HN 0.399 nan 8.210 nan 0.000 0.533 48 Y N 6.060 126.332 120.300 -0.048 0.000 2.526 48 Y HA 0.176 4.726 4.550 -0.000 0.000 0.330 48 Y C 1.037 176.918 175.900 -0.031 0.000 1.156 48 Y CA 0.434 58.495 58.100 -0.065 0.000 1.419 48 Y CB 0.510 38.876 38.460 -0.156 0.000 1.250 48 Y HN 0.535 nan 8.280 nan 0.000 0.540 49 K N 1.228 121.680 120.400 0.086 0.000 2.197 49 K HA 0.573 4.893 4.320 0.000 0.000 0.247 49 K C -1.011 175.633 176.600 0.074 0.000 1.077 49 K CA -1.130 55.198 56.287 0.067 0.000 0.882 49 K CB 1.544 34.056 32.500 0.021 0.000 1.396 49 K HN 0.462 nan 8.250 nan 0.000 0.482 50 E N -0.942 119.288 120.200 0.050 0.000 7.553 50 E HA -0.192 4.158 4.350 0.000 0.000 0.436 50 E C -1.796 174.839 176.600 0.058 0.000 0.418 50 E CA 0.879 57.305 56.400 0.043 0.000 0.779 50 E CB -0.681 29.038 29.700 0.032 0.000 0.959 50 E HN 0.921 nan 8.360 nan 0.000 0.263 51 A N 5.180 128.025 122.820 0.042 0.000 3.455 51 A HA 0.469 4.789 4.320 0.000 0.000 0.225 51 A C -0.023 177.577 177.584 0.027 0.000 1.052 51 A CA 0.593 52.656 52.037 0.043 0.000 1.005 51 A CB 0.407 19.437 19.000 0.051 0.000 1.318 51 A HN 0.592 nan 8.150 nan 0.000 0.639 52 K N 0.000 120.410 120.400 0.017 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.292 56.287 0.008 0.000 0.000 52 K CB 0.000 32.505 32.500 0.009 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000