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 1n87_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLCAISGKVP RRPVLSPKSR TIFEKSLLEQ YVKDTGNDPI TNEPLSIEEI DATA SEQUENCE VEIVPS 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 M HA 0.000 4.448 4.480 -0.054 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 L N -2.862 118.348 121.223 -0.022 0.000 2.333 2 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 2 L C -1.504 175.373 176.870 0.012 0.000 1.010 2 L CA -1.192 53.646 54.840 -0.003 0.000 0.818 2 L CB 1.984 44.044 42.059 0.000 0.000 1.306 2 L HN -0.700 7.515 8.230 -0.026 0.000 0.430 3 C N 1.216 120.542 119.300 0.044 0.000 2.653 3 C HA -0.055 4.677 4.460 0.151 -0.181 0.421 3 C C 1.436 176.490 174.990 0.107 0.000 1.334 3 C CA -0.175 58.911 59.018 0.114 0.000 1.885 3 C CB 1.812 29.624 27.740 0.121 0.000 2.645 3 C HN 0.036 8.288 8.230 0.037 0.000 0.601 4 A N 7.704 130.652 122.820 0.213 0.000 2.119 4 A HA -0.165 4.192 4.320 0.062 0.000 0.216 4 A C -0.265 177.302 177.584 -0.028 0.000 1.152 4 A CA 1.800 53.913 52.037 0.127 0.000 0.708 4 A CB -0.220 18.919 19.000 0.233 0.000 0.805 4 A HN 0.529 8.929 8.150 0.417 0.000 0.460 5 I N -2.268 118.259 120.570 -0.073 0.000 2.162 5 I HA -0.243 3.710 4.170 -0.362 0.000 0.238 5 I C 1.163 177.213 176.117 -0.113 0.000 1.076 5 I CA 2.154 63.328 61.300 -0.211 0.000 1.353 5 I CB 0.634 38.492 38.000 -0.236 0.000 1.063 5 I HN -0.697 7.502 8.210 0.049 0.040 0.408 6 S N -3.122 112.551 115.700 -0.045 0.000 2.744 6 S HA 0.091 4.540 4.470 -0.035 0.000 0.265 6 S C -0.095 174.502 174.600 -0.006 0.000 1.065 6 S CA -0.026 58.159 58.200 -0.026 0.000 1.191 6 S CB 1.786 64.975 63.200 -0.019 0.000 1.150 6 S HN -0.593 7.707 8.310 -0.017 0.000 0.646 7 G N 1.054 109.859 108.800 0.009 0.000 2.157 7 G HA2 -0.342 3.805 3.960 0.017 0.000 0.248 7 G HA3 -0.342 3.621 3.960 0.004 0.000 0.248 7 G C -1.107 173.801 174.900 0.013 0.000 0.979 7 G CA 0.175 45.282 45.100 0.012 0.000 0.650 7 G HN -0.610 7.600 8.290 0.020 0.093 0.529 8 K N 0.154 120.564 120.400 0.017 0.000 2.436 8 K HA -0.050 4.277 4.320 0.011 0.000 0.275 8 K C 0.084 176.695 176.600 0.019 0.000 0.999 8 K CA -0.558 55.739 56.287 0.017 0.000 0.980 8 K CB 0.812 33.323 32.500 0.019 0.000 0.919 8 K HN -0.548 7.640 8.250 0.019 0.073 0.484 9 V N 4.991 124.913 119.914 0.013 0.000 2.425 9 V HA 0.054 4.179 4.120 0.009 0.000 0.276 9 V C -1.933 174.171 176.094 0.016 0.000 1.017 9 V CA -2.068 60.239 62.300 0.011 0.000 1.062 9 V CB 0.426 32.253 31.823 0.006 0.000 0.997 9 V HN 0.399 8.596 8.190 0.011 0.000 0.476 10 P HA 0.128 4.640 4.420 0.034 -0.071 0.275 10 P C -1.272 176.039 177.300 0.019 0.000 1.228 10 P CA -0.417 62.699 63.100 0.027 0.000 0.786 10 P CB 1.254 32.973 31.700 0.032 0.000 0.927 11 R N 2.191 122.704 120.500 0.023 0.000 2.156 11 R HA 0.004 4.352 4.340 0.014 0.000 0.207 11 R C 0.841 177.153 176.300 0.020 0.000 1.040 11 R CA 0.509 56.620 56.100 0.018 0.000 1.013 11 R CB 1.231 31.541 30.300 0.017 0.000 0.931 11 R HN 0.673 9.326 8.270 0.029 -0.365 0.465 12 R N 0.143 120.660 120.500 0.029 0.000 2.494 12 R HA 0.572 4.926 4.340 0.023 0.000 0.284 12 R C -2.406 173.918 176.300 0.040 0.000 1.525 12 R CA -3.421 52.698 56.100 0.032 0.000 1.460 12 R CB 1.479 31.801 30.300 0.037 0.000 1.134 12 R HN 0.159 8.889 8.270 0.036 -0.439 0.592 13 P HA 0.016 4.593 4.420 0.015 -0.148 0.263 13 P C -1.541 175.762 177.300 0.004 0.000 1.195 13 P CA 0.172 63.276 63.100 0.007 0.000 0.762 13 P CB 0.449 32.140 31.700 -0.015 0.000 0.799 14 V N 3.744 123.657 119.914 -0.002 0.000 2.888 14 V HA 0.463 4.731 4.120 0.010 -0.143 0.309 14 V C -2.410 173.583 176.094 -0.168 0.000 1.114 14 V CA -1.492 60.819 62.300 0.019 0.000 0.940 14 V CB 4.799 36.722 31.823 0.168 0.000 1.021 14 V HN 0.810 9.001 8.190 0.002 0.000 0.426 15 L N 4.671 125.814 121.223 -0.133 0.000 2.333 15 L HA 0.813 4.903 4.340 -0.646 -0.138 0.263 15 L C -2.525 174.349 176.870 0.008 0.000 1.014 15 L CA -2.330 52.359 54.840 -0.252 0.000 0.820 15 L CB 4.276 46.230 42.059 -0.175 0.000 1.352 15 L HN 0.815 8.913 8.230 -0.030 0.115 0.421 16 S N 0.870 116.608 115.700 0.063 0.000 2.532 16 S HA 0.631 5.180 4.470 0.132 0.000 0.299 16 S C -1.914 172.737 174.600 0.084 0.000 1.105 16 S CA -4.263 54.036 58.200 0.165 0.000 1.018 16 S CB 1.537 64.930 63.200 0.322 0.000 1.021 16 S HN 0.424 8.683 8.310 -0.085 0.000 0.483 17 P HA -0.163 4.267 4.420 0.017 0.000 0.226 17 P C 0.287 177.610 177.300 0.039 0.000 1.146 17 P CA 1.996 65.117 63.100 0.035 0.000 0.773 17 P CB 0.117 31.835 31.700 0.031 0.000 0.772 18 K N -1.872 118.566 120.400 0.063 0.000 2.161 18 K HA -0.036 4.311 4.320 0.044 0.000 0.205 18 K C 1.752 178.392 176.600 0.067 0.000 1.035 18 K CA 2.112 58.435 56.287 0.061 0.000 0.970 18 K CB -0.247 32.294 32.500 0.068 0.000 0.866 18 K HN -0.567 7.643 8.250 0.089 0.094 0.461 19 S N -0.013 115.751 115.700 0.106 0.000 2.382 19 S HA -0.188 4.339 4.470 0.096 0.000 0.228 19 S C 1.125 175.749 174.600 0.040 0.000 1.027 19 S CA 2.119 60.388 58.200 0.114 0.000 0.991 19 S CB 1.010 64.363 63.200 0.256 0.000 0.823 19 S HN -0.115 8.644 8.310 0.142 -0.364 0.469 20 R N -4.992 115.507 120.500 -0.003 0.000 4.024 20 R HA -0.428 3.933 4.340 -0.073 -0.065 0.391 20 R C -0.203 176.021 176.300 -0.126 0.000 1.157 20 R CA 1.644 57.708 56.100 -0.060 0.000 1.215 20 R CB -2.416 27.867 30.300 -0.028 0.000 1.738 20 R HN 0.125 8.413 8.270 0.030 0.000 0.566 21 T N -1.866 112.586 114.554 -0.171 0.000 2.667 21 T HA -0.025 4.231 4.350 -0.157 0.000 0.305 21 T C -1.296 173.126 174.700 -0.463 0.000 1.022 21 T CA -0.556 61.400 62.100 -0.240 0.000 0.995 21 T CB 0.991 69.765 68.868 -0.157 0.000 1.026 21 T HN -0.422 7.627 8.240 -0.116 0.122 0.527 22 I N 0.770 121.102 120.570 -0.396 0.000 2.382 22 I HA 0.483 4.488 4.170 -0.588 -0.187 0.286 22 I C -0.539 175.363 176.117 -0.358 0.000 1.002 22 I CA -2.575 58.469 61.300 -0.427 0.000 1.135 22 I CB -0.865 37.014 38.000 -0.202 0.000 1.288 22 I HN 0.344 8.399 8.210 -0.258 0.000 0.448 23 F N 4.070 124.014 119.950 -0.010 0.000 2.557 23 F HA 0.468 4.984 4.527 -0.019 0.000 0.336 23 F C -1.311 174.486 175.800 -0.006 0.000 1.058 23 F CA -3.651 54.341 58.000 -0.014 0.000 0.988 23 F CB 1.942 40.929 39.000 -0.021 0.000 1.275 23 F HN 1.019 8.746 8.300 -0.955 0.000 0.488 24 E N -0.023 120.324 120.200 0.245 0.000 2.344 24 E HA -0.051 4.491 4.350 0.113 -0.125 0.270 24 E C 1.104 177.806 176.600 0.170 0.000 1.021 24 E CA -1.272 55.218 56.400 0.150 0.000 0.887 24 E CB 0.570 30.323 29.700 0.088 0.000 0.997 24 E HN 0.142 8.654 8.360 0.253 0.000 0.429 25 K N 8.332 128.813 120.400 0.136 0.000 2.074 25 K HA -0.471 3.941 4.320 0.155 0.000 0.209 25 K C 2.030 178.669 176.600 0.065 0.000 1.048 25 K CA 3.955 60.310 56.287 0.112 0.000 0.926 25 K CB 0.010 32.557 32.500 0.080 0.000 0.713 25 K HN 0.302 8.616 8.250 0.107 0.000 0.444 26 S N -0.677 115.053 115.700 0.050 0.000 2.368 26 S HA -0.269 4.216 4.470 0.026 0.000 0.225 26 S C 1.905 176.516 174.600 0.019 0.000 1.030 26 S CA 3.864 62.082 58.200 0.030 0.000 0.999 26 S CB -0.284 62.931 63.200 0.026 0.000 0.844 26 S HN -0.030 8.683 8.310 0.055 -0.370 0.459 27 L N -0.109 121.125 121.223 0.017 0.000 2.131 27 L HA -0.209 4.130 4.340 -0.003 0.000 0.206 27 L C 1.691 178.529 176.870 -0.054 0.000 1.087 27 L CA 2.229 57.063 54.840 -0.009 0.000 0.767 27 L CB -0.556 41.498 42.059 -0.007 0.000 0.917 27 L HN -0.818 7.347 8.230 0.038 0.087 0.441 28 L N 0.467 121.631 121.223 -0.098 0.000 2.046 28 L HA -0.413 3.749 4.340 -0.296 0.000 0.208 28 L C 1.207 178.046 176.870 -0.051 0.000 1.077 28 L CA 3.667 58.391 54.840 -0.193 0.000 0.747 28 L CB -0.206 41.694 42.059 -0.264 0.000 0.896 28 L HN 0.264 8.477 8.230 -0.028 0.000 0.432 29 E N -1.457 118.735 120.200 -0.014 0.000 2.130 29 E HA -0.553 3.794 4.350 -0.005 0.000 0.196 29 E C 2.185 178.786 176.600 0.001 0.000 0.998 29 E CA 3.329 59.728 56.400 -0.001 0.000 0.806 29 E CB -0.336 29.369 29.700 0.008 0.000 0.738 29 E HN 0.041 8.399 8.360 -0.003 0.000 0.459 30 Q N -0.899 118.909 119.800 0.013 0.000 2.020 30 Q HA -0.346 4.001 4.340 0.012 0.000 0.202 30 Q C 2.237 178.267 176.000 0.051 0.000 0.982 30 Q CA 3.151 58.970 55.803 0.027 0.000 0.838 30 Q CB 0.065 28.822 28.738 0.032 0.000 0.899 30 Q HN -0.660 7.606 8.270 0.009 0.010 0.423 31 Y N -0.166 120.077 120.300 -0.094 0.000 2.293 31 Y HA -0.293 4.210 4.550 -0.078 0.000 0.291 31 Y C 1.806 177.652 175.900 -0.091 0.000 1.137 31 Y CA 2.861 60.900 58.100 -0.102 0.000 1.202 31 Y CB 0.324 38.691 38.460 -0.155 0.000 0.990 31 Y HN -0.559 7.716 8.280 0.123 0.079 0.537 32 V N -2.370 117.497 119.914 -0.079 0.000 3.129 32 V HA -0.337 3.719 4.120 -0.221 -0.068 0.259 32 V C 1.096 177.124 176.094 -0.109 0.000 1.116 32 V CA 2.249 64.473 62.300 -0.126 0.000 1.127 32 V CB -0.276 31.511 31.823 -0.059 0.000 0.742 32 V HN 0.453 8.649 8.190 0.009 0.000 0.474 33 K N -1.999 118.353 120.400 -0.079 0.000 2.379 33 K HA -0.100 4.182 4.320 -0.063 0.000 0.194 33 K C 0.514 177.066 176.600 -0.080 0.000 1.031 33 K CA 2.100 58.349 56.287 -0.065 0.000 1.037 33 K CB -0.224 32.255 32.500 -0.036 0.000 0.824 33 K HN -0.494 7.690 8.250 -0.058 0.032 0.516 34 D N 0.866 121.198 120.400 -0.113 0.000 2.085 34 D HA -0.107 4.485 4.640 -0.080 0.000 0.199 34 D C 1.489 177.685 176.300 -0.173 0.000 0.981 34 D CA 2.978 56.902 54.000 -0.127 0.000 0.834 34 D CB 0.982 41.705 40.800 -0.129 0.000 0.992 34 D HN -0.254 7.895 8.370 -0.122 0.148 0.457 35 T N -7.152 107.232 114.554 -0.284 0.000 2.992 35 T HA 0.245 4.488 4.350 -0.178 0.000 0.255 35 T C 1.139 175.694 174.700 -0.241 0.000 0.938 35 T CA -0.390 61.549 62.100 -0.269 0.000 0.895 35 T CB 2.315 70.969 68.868 -0.356 0.000 1.221 35 T HN -0.176 7.834 8.240 -0.384 0.000 0.512 36 G N 1.644 110.281 108.800 -0.271 0.000 2.234 36 G HA2 -0.458 3.493 3.960 -0.146 0.000 0.260 36 G HA3 -0.458 3.428 3.960 -0.125 0.000 0.260 36 G C -0.288 174.505 174.900 -0.179 0.000 0.987 36 G CA 0.440 45.431 45.100 -0.180 0.000 0.625 36 G HN -0.373 7.659 8.290 -0.343 0.052 0.532 37 N N 1.246 119.776 118.700 -0.284 0.000 2.453 37 N HA -0.207 4.699 4.740 -0.053 -0.198 0.253 37 N C -0.033 175.517 175.510 0.068 0.000 1.252 37 N CA 0.133 53.109 53.050 -0.123 0.000 0.917 37 N CB 0.535 38.935 38.487 -0.146 0.000 1.117 37 N HN -0.565 7.465 8.380 -0.443 0.084 0.442 38 D N 1.358 121.839 120.400 0.135 0.000 2.390 38 D HA 0.200 4.931 4.640 0.151 0.000 0.249 38 D C -0.602 175.854 176.300 0.259 0.000 1.144 38 D CA -0.313 53.798 54.000 0.184 0.000 0.880 38 D CB 0.769 41.662 40.800 0.156 0.000 1.182 38 D HN -0.333 7.984 8.370 0.084 0.104 0.451 39 P HA -0.077 4.132 4.420 -0.352 0.000 0.226 39 P C -0.871 176.433 177.300 0.006 0.000 1.146 39 P CA 1.752 64.781 63.100 -0.119 0.000 0.773 39 P CB 0.202 31.728 31.700 -0.290 0.000 0.772 40 I N -5.186 115.439 120.570 0.091 0.000 3.873 40 I HA -0.125 4.073 4.170 0.046 0.000 0.284 40 I C 0.579 176.740 176.117 0.072 0.000 1.186 40 I CA 1.218 62.561 61.300 0.071 0.000 1.362 40 I CB 0.110 38.156 38.000 0.077 0.000 1.432 40 I HN -0.377 7.838 8.210 0.135 0.076 0.454 41 T N -2.675 111.930 114.554 0.085 0.000 3.081 41 T HA -0.181 4.201 4.350 0.054 0.000 0.255 41 T C 0.793 175.534 174.700 0.068 0.000 1.113 41 T CA -0.194 61.947 62.100 0.068 0.000 1.082 41 T CB 0.371 69.277 68.868 0.063 0.000 0.939 41 T HN -0.482 7.821 8.240 0.106 0.000 0.506 42 N N -2.004 116.752 118.700 0.094 0.000 2.661 42 N HA -0.487 4.486 4.740 0.132 -0.153 0.249 42 N C -0.885 174.656 175.510 0.051 0.000 1.142 42 N CA 1.445 54.549 53.050 0.090 0.000 0.727 42 N CB -1.637 36.899 38.487 0.082 0.000 1.099 42 N HN -0.388 8.012 8.380 0.120 0.051 0.558 43 E N 0.210 120.442 120.200 0.053 0.000 2.328 43 E HA 0.129 4.494 4.350 0.024 0.000 0.265 43 E C -1.771 174.839 176.600 0.018 0.000 1.057 43 E CA -0.951 55.469 56.400 0.034 0.000 0.916 43 E CB -0.359 29.366 29.700 0.042 0.000 0.993 43 E HN -0.711 7.643 8.360 0.071 0.049 0.446 44 P HA -0.153 4.396 4.420 -0.046 -0.156 0.262 44 P C -1.276 176.015 177.300 -0.015 0.000 1.182 44 P CA 0.691 63.777 63.100 -0.023 0.000 0.761 44 P CB 0.345 32.030 31.700 -0.025 0.000 0.795 45 L N 0.366 121.572 121.223 -0.029 0.000 0.591 45 L HA -0.369 3.994 4.340 -0.034 -0.043 0.356 45 L C 0.183 177.058 176.870 0.008 0.000 1.004 45 L CA 0.710 55.539 54.840 -0.018 0.000 1.223 45 L CB -0.652 41.401 42.059 -0.010 0.000 0.054 45 L HN -0.496 7.559 8.230 -0.054 0.142 0.096 46 S N 0.595 116.304 115.700 0.015 0.000 3.984 46 S HA 0.006 4.603 4.470 0.070 -0.085 0.221 46 S C 1.684 176.319 174.600 0.057 0.000 1.149 46 S CA 0.723 58.952 58.200 0.048 0.000 0.950 46 S CB 0.907 64.131 63.200 0.039 0.000 1.216 46 S HN 0.223 8.533 8.310 0.001 0.000 0.547 47 I N 3.455 124.048 120.570 0.037 0.000 2.454 47 I HA -0.325 3.883 4.170 0.064 0.000 0.254 47 I C 0.930 177.067 176.117 0.033 0.000 1.156 47 I CA 2.681 64.005 61.300 0.041 0.000 1.433 47 I CB 0.052 38.067 38.000 0.024 0.000 1.082 47 I HN 0.405 8.626 8.210 0.018 0.000 0.432 48 E N -2.288 117.926 120.200 0.023 0.000 2.478 48 E HA -0.197 4.163 4.350 0.017 0.000 0.198 48 E C -0.074 176.541 176.600 0.025 0.000 1.046 48 E CA 1.875 58.286 56.400 0.019 0.000 0.870 48 E CB -1.079 28.627 29.700 0.011 0.000 0.818 48 E HN 0.188 8.521 8.360 0.019 0.038 0.527 49 E N -3.137 117.085 120.200 0.037 0.000 2.714 49 E HA 0.199 4.568 4.350 0.032 0.000 0.219 49 E C -0.957 175.675 176.600 0.053 0.000 0.979 49 E CA -1.255 55.169 56.400 0.041 0.000 1.092 49 E CB 1.201 30.926 29.700 0.042 0.000 1.049 49 E HN -0.332 7.850 8.360 0.043 0.204 0.487 50 I N 1.598 122.204 120.570 0.060 0.000 2.815 50 I HA -0.337 4.013 4.170 0.107 -0.115 0.291 50 I C -0.131 176.018 176.117 0.054 0.000 1.209 50 I CA 1.084 62.431 61.300 0.077 0.000 1.431 50 I CB 0.896 38.944 38.000 0.079 0.000 1.351 50 I HN -0.693 7.433 8.210 0.054 0.116 0.585 51 V N 9.913 129.859 119.914 0.052 0.000 2.276 51 V HA 0.208 4.341 4.120 0.022 0.000 0.268 51 V C -1.736 174.370 176.094 0.020 0.000 1.032 51 V CA -1.351 60.963 62.300 0.025 0.000 0.810 51 V CB -0.432 31.395 31.823 0.007 0.000 1.060 51 V HN 0.568 8.803 8.190 0.076 0.000 0.446 52 E N 7.183 127.399 120.200 0.026 0.000 2.324 52 E HA -0.071 4.295 4.350 0.027 0.000 0.271 52 E C -0.106 176.498 176.600 0.006 0.000 1.028 52 E CA -0.008 56.406 56.400 0.023 0.000 0.890 52 E CB 0.461 30.179 29.700 0.029 0.000 1.004 52 E HN 0.414 8.791 8.360 0.028 0.000 0.431 53 I N 9.390 129.958 120.570 -0.003 0.000 2.268 53 I HA -0.102 4.060 4.170 -0.013 0.000 0.298 53 I C 0.095 176.209 176.117 -0.005 0.000 1.185 53 I CA -1.613 59.680 61.300 -0.012 0.000 1.548 53 I CB -2.923 35.061 38.000 -0.026 0.000 1.492 53 I HN 0.371 8.474 8.210 -0.002 0.106 0.711 54 V N 5.201 125.115 119.914 -0.001 0.000 2.999 54 V HA 0.156 4.278 4.120 0.003 0.000 0.307 54 V C -0.049 176.044 176.094 -0.002 0.000 1.084 54 V CA -1.073 61.227 62.300 0.001 0.000 1.155 54 V CB -0.425 31.399 31.823 0.002 0.000 0.975 54 V HN -0.452 7.697 8.190 -0.001 0.040 0.490 55 P HA 0.002 4.420 4.420 -0.003 0.000 0.233 55 P C -0.344 176.955 177.300 -0.002 0.000 1.167 55 P CA 0.427 63.526 63.100 -0.002 0.000 0.770 55 P CB 0.384 32.084 31.700 -0.000 0.000 0.837 56 S N 0.000 115.699 115.700 -0.001 0.000 0.000 56 S HA 0.000 4.470 4.470 -0.001 0.000 0.000 56 S CA 0.000 58.199 58.200 -0.001 0.000 0.000 56 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 56 S HN 0.000 8.258 8.310 -0.000 0.052 0.000