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 2aus_1_B DATA FIRST_RESID 4 DATA SEQUENCE RIRKCPKCGR YTLKETCPVC GEKTKVAHPP RFSPEDPYGE YRRRLKRELL DATA SEQUENCE GIG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.345 176.300 0.075 0.000 0.893 4 R CA 0.000 56.140 56.100 0.067 0.000 0.921 4 R CB 0.000 30.327 30.300 0.044 0.000 0.687 5 I N 2.642 123.272 120.570 0.099 0.000 2.416 5 I HA 0.314 4.484 4.170 0.000 0.000 0.288 5 I C 0.297 176.499 176.117 0.142 0.000 1.051 5 I CA -0.296 61.076 61.300 0.120 0.000 1.375 5 I CB 0.886 38.958 38.000 0.120 0.000 1.407 5 I HN 0.124 nan 8.210 nan 0.000 0.516 6 R N 5.062 125.643 120.500 0.135 0.000 2.902 6 R HA 0.664 5.004 4.340 0.000 0.000 0.258 6 R C -0.890 175.436 176.300 0.043 0.000 1.071 6 R CA -1.081 55.064 56.100 0.076 0.000 1.024 6 R CB 2.309 32.627 30.300 0.030 0.000 1.184 6 R HN 0.440 nan 8.270 nan 0.000 0.492 7 K N 0.397 120.748 120.400 -0.081 0.000 2.501 7 K HA 0.253 4.573 4.320 0.000 0.000 0.252 7 K C -1.428 175.067 176.600 -0.176 0.000 0.934 7 K CA -0.611 55.522 56.287 -0.256 0.000 0.797 7 K CB 2.124 34.363 32.500 -0.435 0.000 1.270 7 K HN 0.627 nan 8.250 nan 0.000 0.431 8 C N 6.157 125.351 119.300 -0.176 0.000 2.482 8 C HA 0.341 4.801 4.460 0.000 0.000 0.378 8 C C -1.342 173.579 174.990 -0.115 0.000 1.284 8 C CA -1.847 57.103 59.018 -0.112 0.000 1.826 8 C CB 0.078 27.767 27.740 -0.085 0.000 2.473 8 C HN 0.715 nan 8.230 nan 0.000 0.562 9 P HA -0.117 nan 4.420 nan 0.000 0.219 9 P C 1.201 178.464 177.300 -0.061 0.000 1.146 9 P CA 1.423 64.480 63.100 -0.072 0.000 0.808 9 P CB 0.113 31.781 31.700 -0.053 0.000 0.779 10 K N -0.338 120.030 120.400 -0.054 0.000 1.997 10 K HA -0.041 4.279 4.320 0.000 0.000 0.212 10 K C 2.242 178.815 176.600 -0.045 0.000 1.033 10 K CA 1.784 58.046 56.287 -0.042 0.000 0.950 10 K CB -1.566 30.914 32.500 -0.033 0.000 0.751 10 K HN 0.262 nan 8.250 nan 0.000 0.444 11 C N -0.453 118.819 119.300 -0.047 0.000 2.481 11 C HA 0.343 4.803 4.460 0.000 0.000 0.275 11 C C 1.513 176.466 174.990 -0.061 0.000 1.419 11 C CA 0.060 59.052 59.018 -0.043 0.000 1.773 11 C CB -0.991 26.730 27.740 -0.033 0.000 1.862 11 C HN 0.692 nan 8.230 nan 0.000 0.530 12 G N 0.873 109.614 108.800 -0.099 0.000 2.137 12 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 12 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 12 G C 0.092 174.862 174.900 -0.217 0.000 1.002 12 G CA 0.293 45.297 45.100 -0.160 0.000 0.702 12 G HN 0.937 nan 8.290 nan 0.000 0.515 13 R N -0.463 119.942 120.500 -0.160 0.000 2.410 13 R HA 0.567 4.907 4.340 0.000 0.000 0.288 13 R C -0.249 175.941 176.300 -0.184 0.000 1.051 13 R CA -0.604 55.431 56.100 -0.108 0.000 1.021 13 R CB 0.322 30.604 30.300 -0.030 0.000 1.032 13 R HN 0.145 nan 8.270 nan 0.000 0.481 14 Y N 1.450 121.751 120.300 0.002 0.000 2.299 14 Y HA 0.306 4.856 4.550 0.000 0.000 0.326 14 Y C 0.824 176.726 175.900 0.003 0.000 1.164 14 Y CA 0.550 58.652 58.100 0.003 0.000 1.234 14 Y CB 1.977 40.440 38.460 0.006 0.000 1.219 14 Y HN 0.625 nan 8.280 nan 0.000 0.497 15 T N 1.826 116.472 114.554 0.153 0.000 2.749 15 T HA 0.339 4.689 4.350 0.000 0.000 0.310 15 T C -0.450 174.296 174.700 0.077 0.000 1.496 15 T CA -0.583 61.570 62.100 0.088 0.000 1.006 15 T CB 0.578 69.471 68.868 0.042 0.000 1.457 15 T HN 0.397 nan 8.240 nan 0.000 0.497 16 L N 1.107 122.362 121.223 0.054 0.000 2.556 16 L HA 0.460 4.800 4.340 0.000 0.000 0.226 16 L C 1.118 178.007 176.870 0.031 0.000 1.089 16 L CA 0.412 55.279 54.840 0.045 0.000 0.864 16 L CB -0.173 41.908 42.059 0.037 0.000 1.067 16 L HN 0.471 nan 8.230 nan 0.000 0.477 17 K N 0.487 120.902 120.400 0.024 0.000 2.355 17 K HA -0.027 4.293 4.320 0.000 0.000 0.270 17 K C 0.928 177.534 176.600 0.010 0.000 1.003 17 K CA -0.076 56.220 56.287 0.015 0.000 0.957 17 K CB 0.986 33.493 32.500 0.011 0.000 0.939 17 K HN -0.172 nan 8.250 nan 0.000 0.482 18 E N 0.838 121.042 120.200 0.006 0.000 2.274 18 E HA -0.099 4.251 4.350 0.000 0.000 0.194 18 E C 0.022 176.620 176.600 -0.004 0.000 0.996 18 E CA 0.965 57.366 56.400 0.001 0.000 0.840 18 E CB 0.319 30.020 29.700 0.001 0.000 0.772 18 E HN 0.472 nan 8.360 nan 0.000 0.491 19 T N -0.404 114.148 114.554 -0.003 0.000 2.840 19 T HA 0.235 4.585 4.350 0.000 0.000 0.287 19 T C -0.690 174.006 174.700 -0.007 0.000 0.991 19 T CA -0.686 61.410 62.100 -0.007 0.000 0.964 19 T CB 0.282 69.147 68.868 -0.005 0.000 0.954 19 T HN 0.199 nan 8.240 nan 0.000 0.438 20 C N 8.473 127.765 119.300 -0.013 0.000 2.419 20 C HA 0.203 4.663 4.460 0.000 0.000 0.398 20 C C -0.871 174.114 174.990 -0.008 0.000 1.498 20 C CA -1.034 57.975 59.018 -0.015 0.000 1.494 20 C CB -0.046 27.679 27.740 -0.025 0.000 2.485 20 C HN 0.782 nan 8.230 nan 0.000 0.608 21 P HA -0.121 nan 4.420 nan 0.000 0.215 21 P C 1.563 178.862 177.300 -0.002 0.000 1.153 21 P CA 1.386 64.486 63.100 0.000 0.000 0.853 21 P CB 0.043 31.746 31.700 0.005 0.000 0.788 22 V N 0.374 120.286 119.914 -0.004 0.000 2.239 22 V HA -0.209 3.911 4.120 0.000 0.000 0.236 22 V C 2.451 178.540 176.094 -0.007 0.000 1.040 22 V CA 2.269 64.566 62.300 -0.005 0.000 0.996 22 V CB -1.656 30.163 31.823 -0.006 0.000 0.640 22 V HN 0.246 nan 8.190 nan 0.000 0.456 23 C N 0.807 120.101 119.300 -0.011 0.000 2.613 23 C HA 0.532 4.992 4.460 0.000 0.000 0.273 23 C C 1.840 176.823 174.990 -0.012 0.000 1.304 23 C CA -0.531 58.480 59.018 -0.012 0.000 1.702 23 C CB -1.284 26.447 27.740 -0.015 0.000 1.792 23 C HN 1.111 nan 8.230 nan 0.000 0.588 24 G N 1.292 110.086 108.800 -0.011 0.000 2.321 24 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 24 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 24 G C -0.203 174.689 174.900 -0.012 0.000 1.018 24 G CA 0.939 46.033 45.100 -0.010 0.000 0.855 24 G HN 0.859 nan 8.290 nan 0.000 0.507 25 E N 0.244 120.434 120.200 -0.017 0.000 2.313 25 E HA 0.512 4.862 4.350 0.000 0.000 0.272 25 E C 0.627 177.214 176.600 -0.021 0.000 1.038 25 E CA -0.814 55.574 56.400 -0.020 0.000 0.863 25 E CB 0.405 30.090 29.700 -0.025 0.000 1.060 25 E HN 0.285 nan 8.360 nan 0.000 0.402 26 K N 2.956 123.344 120.400 -0.020 0.000 2.307 26 K HA 0.081 4.401 4.320 0.000 0.000 0.285 26 K C -0.047 176.536 176.600 -0.027 0.000 1.073 26 K CA 0.092 56.368 56.287 -0.020 0.000 0.996 26 K CB -0.492 31.998 32.500 -0.017 0.000 0.994 26 K HN 0.663 nan 8.250 nan 0.000 0.452 27 T N 1.039 115.577 114.554 -0.028 0.000 2.855 27 T HA 0.116 4.466 4.350 0.000 0.000 0.314 27 T C 0.140 174.817 174.700 -0.038 0.000 1.077 27 T CA -0.356 61.721 62.100 -0.038 0.000 1.095 27 T CB 0.851 69.701 68.868 -0.031 0.000 0.987 27 T HN 0.385 nan 8.240 nan 0.000 0.546 28 K N 0.778 121.147 120.400 -0.051 0.000 2.350 28 K HA 0.577 4.897 4.320 0.000 0.000 0.241 28 K C -0.724 175.840 176.600 -0.061 0.000 0.994 28 K CA -1.182 55.072 56.287 -0.055 0.000 0.839 28 K CB 2.177 34.639 32.500 -0.064 0.000 1.244 28 K HN 0.427 nan 8.250 nan 0.000 0.443 29 V N 2.266 122.131 119.914 -0.081 0.000 2.617 29 V HA -0.103 4.017 4.120 0.000 0.000 0.304 29 V C 1.371 177.390 176.094 -0.126 0.000 1.040 29 V CA 0.643 62.877 62.300 -0.110 0.000 1.149 29 V CB 0.765 32.454 31.823 -0.222 0.000 0.914 29 V HN 1.054 nan 8.190 nan 0.000 0.487 30 A N 4.136 126.947 122.820 -0.015 0.000 1.930 30 A HA -0.077 4.243 4.320 0.000 0.000 0.217 30 A C 1.005 178.623 177.584 0.058 0.000 1.175 30 A CA 1.411 53.499 52.037 0.085 0.000 0.627 30 A CB -0.685 18.494 19.000 0.299 0.000 0.815 30 A HN 1.127 nan 8.150 nan 0.000 0.443 31 H N -0.264 118.851 119.070 0.075 0.000 2.551 31 H HA 0.596 5.152 4.556 0.000 0.000 0.358 31 H C -2.499 172.855 175.328 0.044 0.000 1.151 31 H CA -2.114 53.968 56.048 0.057 0.000 1.374 31 H CB -0.264 29.525 29.762 0.044 0.000 1.473 31 H HN 0.126 nan 8.280 nan 0.000 0.574 32 P HA 0.179 nan 4.420 nan 0.000 0.276 32 P C -2.504 174.909 177.300 0.187 0.000 1.244 32 P CA -1.486 61.667 63.100 0.090 0.000 0.801 32 P CB 0.352 32.103 31.700 0.085 0.000 1.006 33 P HA 0.081 nan 4.420 nan 0.000 0.269 33 P C 0.097 177.503 177.300 0.176 0.000 1.209 33 P CA -0.016 63.170 63.100 0.143 0.000 0.776 33 P CB 0.581 32.333 31.700 0.086 0.000 0.876 34 R N 1.516 122.111 120.500 0.158 0.000 2.640 34 R HA 0.120 4.460 4.340 0.000 0.000 0.270 34 R C -0.063 176.347 176.300 0.183 0.000 1.024 34 R CA 0.282 56.466 56.100 0.139 0.000 1.085 34 R CB -0.346 30.000 30.300 0.077 0.000 0.963 34 R HN 0.510 nan 8.270 nan 0.000 0.426 35 F N 0.891 120.859 119.950 0.030 0.000 2.444 35 F HA 0.235 4.763 4.527 0.000 0.000 0.342 35 F C -0.444 175.368 175.800 0.021 0.000 1.121 35 F CA -0.500 57.517 58.000 0.028 0.000 0.997 35 F CB 1.409 40.426 39.000 0.028 0.000 1.130 35 F HN 0.309 nan 8.300 nan 0.000 0.454 36 S N 8.236 123.543 115.700 -0.654 0.000 2.457 36 S HA 0.279 4.749 4.470 0.000 0.000 0.289 36 S C -1.991 172.109 174.600 -0.834 0.000 1.163 36 S CA -1.005 56.889 58.200 -0.510 0.000 1.078 36 S CB 1.567 64.584 63.200 -0.304 0.000 0.987 36 S HN 0.509 nan 8.310 nan 0.000 0.482 37 P HA -0.078 nan 4.420 nan 0.000 0.218 37 P C 0.808 177.985 177.300 -0.204 0.000 1.149 37 P CA 0.933 63.886 63.100 -0.244 0.000 0.817 37 P CB 0.204 31.886 31.700 -0.030 0.000 0.785 38 E N -0.963 119.128 120.200 -0.183 0.000 2.150 38 E HA -0.108 4.242 4.350 0.000 0.000 0.193 38 E C 0.392 176.904 176.600 -0.147 0.000 0.985 38 E CA 0.628 56.956 56.400 -0.121 0.000 0.814 38 E CB -0.830 28.814 29.700 -0.094 0.000 0.752 38 E HN 0.119 nan 8.360 nan 0.000 0.466 39 D N -0.574 119.677 120.400 -0.248 0.000 2.904 39 D HA -0.130 4.510 4.640 0.000 0.000 0.231 39 D C -1.569 174.675 176.300 -0.093 0.000 1.185 39 D CA 0.583 54.452 54.000 -0.219 0.000 0.783 39 D CB 0.044 40.723 40.800 -0.202 0.000 0.961 39 D HN 0.158 nan 8.370 nan 0.000 0.409 40 P HA -0.217 nan 4.420 nan 0.000 0.216 40 P C 1.310 178.577 177.300 -0.055 0.000 1.150 40 P CA 1.105 64.167 63.100 -0.063 0.000 0.837 40 P CB -0.088 31.577 31.700 -0.058 0.000 0.786 41 Y N 0.870 121.091 120.300 -0.131 0.000 2.490 41 Y HA 0.281 4.831 4.550 0.000 0.000 0.281 41 Y C 2.386 178.275 175.900 -0.018 0.000 1.174 41 Y CA 0.241 58.270 58.100 -0.119 0.000 1.295 41 Y CB -0.679 37.739 38.460 -0.070 0.000 1.062 41 Y HN -0.100 nan 8.280 nan 0.000 0.522 42 G N 0.307 109.106 108.800 -0.002 0.000 2.574 42 G HA2 -0.404 3.556 3.960 0.000 0.000 0.220 42 G HA3 -0.404 3.556 3.960 0.000 0.000 0.220 42 G C 1.580 176.464 174.900 -0.028 0.000 1.173 42 G CA 1.268 46.376 45.100 0.013 0.000 0.772 42 G HN 0.509 nan 8.290 nan 0.000 0.585 43 E N -0.605 119.571 120.200 -0.039 0.000 2.085 43 E HA -0.157 4.193 4.350 0.000 0.000 0.194 43 E C 2.205 178.819 176.600 0.023 0.000 0.994 43 E CA 0.951 57.359 56.400 0.014 0.000 0.801 43 E CB -0.263 29.476 29.700 0.064 0.000 0.743 43 E HN 0.734 nan 8.360 nan 0.000 0.453 44 Y N -0.071 119.976 120.300 -0.422 0.000 2.200 44 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 44 Y C 2.778 178.421 175.900 -0.429 0.000 1.137 44 Y CA 0.929 58.696 58.100 -0.555 0.000 1.163 44 Y CB -0.048 37.754 38.460 -1.096 0.000 0.988 44 Y HN 0.022 nan 8.280 nan 0.000 0.518 45 R N 0.862 121.209 120.500 -0.255 0.000 2.083 45 R HA -0.183 4.157 4.340 0.000 0.000 0.237 45 R C 2.254 178.585 176.300 0.052 0.000 1.137 45 R CA 1.578 57.722 56.100 0.072 0.000 0.951 45 R CB -0.144 30.284 30.300 0.213 0.000 0.851 45 R HN 0.273 nan 8.270 nan 0.000 0.434 46 R N -0.334 120.178 120.500 0.020 0.000 2.092 46 R HA -0.104 4.236 4.340 0.000 0.000 0.231 46 R C 2.480 178.780 176.300 0.000 0.000 1.119 46 R CA 1.360 57.472 56.100 0.020 0.000 0.970 46 R CB -0.288 30.023 30.300 0.019 0.000 0.864 46 R HN 0.225 nan 8.270 nan 0.000 0.440 47 R N 0.973 121.456 120.500 -0.028 0.000 2.091 47 R HA -0.125 4.215 4.340 0.000 0.000 0.238 47 R C 2.164 178.446 176.300 -0.031 0.000 1.136 47 R CA 1.312 57.382 56.100 -0.050 0.000 0.959 47 R CB -0.194 30.037 30.300 -0.114 0.000 0.856 47 R HN 0.178 nan 8.270 nan 0.000 0.437 48 L N 0.324 121.542 121.223 -0.009 0.000 2.027 48 L HA -0.163 4.177 4.340 0.000 0.000 0.206 48 L C 2.440 179.324 176.870 0.023 0.000 1.074 48 L CA 1.523 56.374 54.840 0.018 0.000 0.745 48 L CB -0.366 41.733 42.059 0.066 0.000 0.898 48 L HN 0.147 nan 8.230 nan 0.000 0.433 49 K N -0.164 120.255 120.400 0.032 0.000 2.097 49 K HA -0.152 4.168 4.320 0.000 0.000 0.206 49 K C 2.276 178.885 176.600 0.016 0.000 1.049 49 K CA 1.174 57.478 56.287 0.029 0.000 0.933 49 K CB -0.133 32.389 32.500 0.037 0.000 0.717 49 K HN 0.229 nan 8.250 nan 0.000 0.442 50 R N 1.081 121.586 120.500 0.009 0.000 2.081 50 R HA -0.135 4.205 4.340 0.000 0.000 0.235 50 R C 2.148 178.447 176.300 -0.001 0.000 1.131 50 R CA 1.434 57.536 56.100 0.002 0.000 0.960 50 R CB -0.097 30.201 30.300 -0.003 0.000 0.856 50 R HN 0.324 nan 8.270 nan 0.000 0.436 51 E N 0.587 120.785 120.200 -0.004 0.000 2.051 51 E HA -0.192 4.158 4.350 0.000 0.000 0.192 51 E C 2.074 178.675 176.600 0.000 0.000 0.991 51 E CA 1.089 57.486 56.400 -0.005 0.000 0.799 51 E CB -0.114 29.581 29.700 -0.009 0.000 0.748 51 E HN 0.274 nan 8.360 nan 0.000 0.449 52 L N 0.477 121.703 121.223 0.006 0.000 2.083 52 L HA -0.178 4.162 4.340 0.000 0.000 0.209 52 L C 2.223 179.097 176.870 0.006 0.000 1.083 52 L CA 0.869 55.714 54.840 0.008 0.000 0.752 52 L CB -0.151 41.916 42.059 0.014 0.000 0.899 52 L HN 0.161 nan 8.230 nan 0.000 0.433 53 L N -0.863 120.364 121.223 0.007 0.000 2.558 53 L HA 0.186 4.526 4.340 0.000 0.000 0.225 53 L C 1.208 178.080 176.870 0.003 0.000 1.128 53 L CA 0.393 55.236 54.840 0.006 0.000 0.868 53 L CB -0.272 41.792 42.059 0.007 0.000 1.006 53 L HN 0.409 nan 8.230 nan 0.000 0.454 54 G N 1.573 110.374 108.800 0.001 0.000 2.256 54 G HA2 -0.261 3.699 3.960 0.000 0.000 0.272 54 G HA3 -0.261 3.699 3.960 0.000 0.000 0.272 54 G C -0.083 174.817 174.900 -0.001 0.000 1.076 54 G CA -0.176 44.924 45.100 -0.001 0.000 0.882 54 G HN 0.275 nan 8.290 nan 0.000 0.497 55 I N 0.361 120.931 120.570 -0.001 0.000 2.392 55 I HA 0.657 4.827 4.170 0.000 0.000 0.295 55 I C 1.027 177.142 176.117 -0.004 0.000 0.985 55 I CA 0.231 61.530 61.300 -0.001 0.000 1.221 55 I CB 1.561 39.562 38.000 0.001 0.000 1.366 55 I HN 0.985 nan 8.210 nan 0.000 0.467 56 G N 0.000 108.798 108.800 -0.004 0.000 0.000 56 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 56 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 56 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 56 G HN 0.000 nan 8.290 nan 0.000 0.000