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 1ip0_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKGHFSRCPK QYKHYCIKGR CRFVVAEQTP SCVCDEGYIG ARCERVDLFY 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 R HA 0.000 4.347 4.340 0.012 0.000 0.208 1 R C 0.000 176.308 176.300 0.013 0.000 0.893 1 R CA 0.000 56.104 56.100 0.007 0.000 0.921 1 R CB 0.000 30.304 30.300 0.007 0.000 0.687 2 K N -0.995 119.403 120.400 -0.002 0.000 2.757 2 K HA 0.244 4.586 4.320 0.036 0.000 0.201 2 K C -1.026 175.597 176.600 0.039 0.000 1.495 2 K CA 0.070 56.367 56.287 0.016 0.000 1.090 2 K CB 1.853 34.348 32.500 -0.008 0.000 1.796 2 K HN 0.188 8.419 8.250 -0.032 0.000 0.523 3 G N -0.198 108.570 108.800 -0.054 0.000 4.193 3 G HA2 0.062 4.100 3.960 0.130 0.000 0.265 3 G HA3 0.062 4.080 3.960 0.095 0.000 0.265 3 G C -1.611 173.093 174.900 -0.327 0.000 3.257 3 G CA -0.212 44.864 45.100 -0.041 0.000 0.596 3 G HN -0.458 7.769 8.290 -0.105 0.000 0.281 4 H N 3.886 122.441 119.070 -0.858 0.000 2.508 4 H HA 0.203 4.562 4.556 -0.329 0.000 0.224 4 H C -1.194 173.656 175.328 -0.797 0.000 1.723 4 H CA -1.444 54.229 56.048 -0.625 0.000 1.251 4 H CB -0.250 29.242 29.762 -0.450 0.000 1.627 4 H HN 0.088 7.784 8.280 -0.973 0.000 0.543 5 F N -0.296 119.745 119.950 0.151 0.000 2.840 5 F HA 0.390 4.994 4.527 0.128 0.000 0.382 5 F C -0.704 175.159 175.800 0.105 0.000 1.304 5 F CA -1.962 56.111 58.000 0.122 0.000 1.120 5 F CB 2.096 41.150 39.000 0.089 0.000 1.607 5 F HN -0.811 7.396 8.300 -0.075 0.048 0.482 6 S N 1.834 117.735 115.700 0.334 0.000 2.449 6 S HA 0.246 4.801 4.470 0.141 0.000 0.310 6 S C -1.521 173.187 174.600 0.180 0.000 1.096 6 S CA -0.400 57.914 58.200 0.189 0.000 1.095 6 S CB 1.447 64.727 63.200 0.135 0.000 1.007 6 S HN 0.003 8.562 8.310 0.414 0.000 0.474 7 R N 4.307 124.882 120.500 0.126 0.000 2.490 7 R HA -0.017 4.400 4.340 0.128 0.000 0.280 7 R C -0.180 176.186 176.300 0.110 0.000 1.077 7 R CA 0.225 56.392 56.100 0.112 0.000 1.065 7 R CB 0.913 31.258 30.300 0.075 0.000 1.003 7 R HN 0.376 8.705 8.270 0.099 0.000 0.470 8 C N 7.398 126.780 119.300 0.137 0.000 2.482 8 C HA 0.219 4.772 4.460 0.154 0.000 0.378 8 C C -1.833 173.221 174.990 0.107 0.000 1.284 8 C CA -2.075 57.040 59.018 0.162 0.000 1.826 8 C CB 0.237 28.134 27.740 0.263 0.000 2.473 8 C HN 0.127 8.440 8.230 0.137 0.000 0.562 9 P HA 0.119 4.564 4.420 0.042 0.000 0.276 9 P C -0.017 177.288 177.300 0.009 0.000 1.244 9 P CA -0.795 62.344 63.100 0.066 0.000 0.801 9 P CB 1.093 32.856 31.700 0.105 0.000 1.006 10 K N 0.440 120.814 120.400 -0.043 0.000 2.152 10 K HA -0.393 3.839 4.320 -0.146 0.000 0.206 10 K C 2.661 179.120 176.600 -0.235 0.000 1.048 10 K CA 3.734 59.945 56.287 -0.127 0.000 0.933 10 K CB -0.288 32.155 32.500 -0.094 0.000 0.721 10 K HN 0.417 8.653 8.250 -0.024 0.000 0.447 11 Q N -1.615 118.079 119.800 -0.176 0.000 2.170 11 Q HA -0.223 3.934 4.340 -0.305 0.000 0.203 11 Q C 0.956 176.653 176.000 -0.504 0.000 0.976 11 Q CA 2.486 58.115 55.803 -0.291 0.000 0.858 11 Q CB -0.209 28.428 28.738 -0.169 0.000 0.907 11 Q HN 0.371 8.572 8.270 -0.084 0.019 0.433 12 Y N -5.592 114.561 120.300 -0.244 0.000 2.458 12 Y HA 0.079 4.567 4.550 -0.103 0.000 0.256 12 Y C -0.534 175.124 175.900 -0.403 0.000 1.159 12 Y CA 0.086 58.076 58.100 -0.183 0.000 1.261 12 Y CB 0.771 39.225 38.460 -0.009 0.000 1.119 12 Y HN -0.640 7.530 8.280 0.022 0.123 0.524 13 K N 1.814 121.929 120.400 -0.475 0.000 3.165 13 K HA 0.044 3.546 4.320 -1.363 0.000 0.259 13 K C -0.400 175.720 176.600 -0.800 0.000 1.282 13 K CA -0.565 55.248 56.287 -0.790 0.000 1.259 13 K CB -1.777 30.495 32.500 -0.379 0.000 1.546 13 K HN -0.672 7.130 8.250 -0.420 0.196 0.384 14 H N -1.707 117.013 119.070 -0.583 0.000 2.535 14 H HA -0.136 4.294 4.556 -0.209 0.000 0.273 14 H C 1.123 176.327 175.328 -0.207 0.000 0.983 14 H CA 1.051 56.930 56.048 -0.282 0.000 1.238 14 H CB 0.668 30.345 29.762 -0.141 0.000 1.412 14 H HN -0.624 7.205 8.280 -0.621 0.078 0.562 15 Y N -6.386 114.005 120.300 0.153 0.000 2.544 15 Y HA -0.046 4.564 4.550 0.100 0.000 0.286 15 Y C -1.218 174.724 175.900 0.069 0.000 1.141 15 Y CA -1.635 56.526 58.100 0.100 0.000 1.299 15 Y CB -0.707 37.805 38.460 0.087 0.000 1.030 15 Y HN -0.210 7.327 8.280 -1.176 0.037 0.543 16 C N -2.173 117.150 119.300 0.038 0.000 2.620 16 C HA 0.145 4.692 4.460 0.145 0.000 0.356 16 C C 0.035 175.013 174.990 -0.020 0.000 1.082 16 C CA -0.773 58.306 59.018 0.102 0.000 1.293 16 C CB 2.664 30.538 27.740 0.224 0.000 1.836 16 C HN -0.898 6.944 8.230 -0.383 0.159 0.453 17 I N 6.163 126.747 120.570 0.023 0.000 2.141 17 I HA -0.139 4.011 4.170 -0.034 0.000 0.236 17 I C 1.052 177.166 176.117 -0.005 0.000 1.071 17 I CA 1.577 62.877 61.300 0.000 0.000 1.345 17 I CB 0.101 38.120 38.000 0.032 0.000 1.066 17 I HN 0.225 8.476 8.210 0.069 0.000 0.406 18 K N -0.159 120.259 120.400 0.030 0.000 3.127 18 K HA 0.183 4.498 4.320 -0.009 0.000 0.236 18 K C -1.333 175.244 176.600 -0.038 0.000 1.271 18 K CA -0.836 55.458 56.287 0.013 0.000 1.224 18 K CB -0.975 31.559 32.500 0.057 0.000 1.482 18 K HN -0.435 7.860 8.250 0.075 0.000 0.435 19 G N -0.664 108.103 108.800 -0.055 0.000 2.746 19 G HA2 0.452 4.387 3.960 -0.147 0.000 0.297 19 G HA3 0.452 4.324 3.960 -0.147 0.000 0.297 19 G C -1.560 173.326 174.900 -0.024 0.000 1.426 19 G CA 0.019 45.057 45.100 -0.103 0.000 0.989 19 G HN -0.865 7.339 8.290 -0.033 0.067 0.520 20 R N 0.480 120.967 120.500 -0.023 0.000 2.517 20 R HA 0.247 4.610 4.340 0.038 0.000 0.250 20 R C -1.577 174.767 176.300 0.072 0.000 1.213 20 R CA -1.110 55.006 56.100 0.027 0.000 1.146 20 R CB 2.603 32.907 30.300 0.007 0.000 1.279 20 R HN 0.079 8.313 8.270 -0.059 0.000 0.597 21 C N -2.417 116.943 119.300 0.100 0.000 3.006 21 C HA 0.317 4.891 4.460 0.021 -0.101 0.359 21 C C -2.385 172.653 174.990 0.080 0.000 1.103 21 C CA -0.930 58.143 59.018 0.092 0.000 1.286 21 C CB 3.074 30.957 27.740 0.238 0.000 1.694 21 C HN 0.513 8.799 8.230 0.094 0.000 0.511 22 R N 6.543 127.050 120.500 0.011 0.000 2.288 22 R HA 0.463 4.978 4.340 0.108 -0.111 0.326 22 R C -1.915 174.384 176.300 -0.003 0.000 0.959 22 R CA -1.181 54.938 56.100 0.033 0.000 0.834 22 R CB 2.181 32.465 30.300 -0.026 0.000 1.157 22 R HN 0.854 9.093 8.270 -0.052 0.000 0.470 23 F N 8.702 128.640 119.950 -0.020 0.000 2.391 23 F HA 0.242 4.840 4.527 -0.084 -0.122 0.359 23 F C -1.633 174.160 175.800 -0.013 0.000 1.122 23 F CA -2.250 55.724 58.000 -0.043 0.000 1.120 23 F CB 2.492 41.477 39.000 -0.025 0.000 1.142 23 F HN 0.511 8.981 8.300 0.284 0.000 0.483 24 V N 9.446 129.456 119.914 0.160 0.000 2.408 24 V HA 0.007 4.320 4.120 0.321 0.000 0.267 24 V C -0.086 176.200 176.094 0.321 0.000 1.047 24 V CA 0.396 62.809 62.300 0.187 0.000 0.937 24 V CB 0.190 31.941 31.823 -0.120 0.000 0.999 24 V HN 0.162 8.156 8.190 -0.140 0.112 0.472 25 V N 9.005 129.093 119.914 0.290 0.000 2.273 25 V HA -0.370 3.869 4.120 0.197 0.000 0.242 25 V C 1.232 177.407 176.094 0.137 0.000 1.035 25 V CA 3.273 65.682 62.300 0.181 0.000 1.013 25 V CB -0.157 31.723 31.823 0.096 0.000 0.652 25 V HN 0.606 8.980 8.190 0.306 0.000 0.452 26 A N -1.271 121.628 122.820 0.132 0.000 1.873 26 A HA -0.256 4.101 4.320 0.061 0.000 0.218 26 A C 0.804 178.440 177.584 0.086 0.000 1.193 26 A CA 2.316 54.408 52.037 0.091 0.000 0.629 26 A CB -0.313 18.743 19.000 0.094 0.000 0.826 26 A HN -0.163 8.083 8.150 0.160 0.000 0.447 27 E N -0.806 119.457 120.200 0.104 0.000 2.103 27 E HA -0.010 4.367 4.350 0.045 0.000 0.254 27 E C -1.243 175.381 176.600 0.041 0.000 0.940 27 E CA -1.092 55.343 56.400 0.058 0.000 0.771 27 E CB -0.597 29.132 29.700 0.050 0.000 1.153 27 E HN -0.137 8.313 8.360 0.149 0.000 0.428 28 Q N 3.791 123.625 119.800 0.056 0.000 2.858 28 Q HA -0.376 4.199 4.340 0.176 -0.129 0.326 28 Q C -0.186 175.775 176.000 -0.065 0.000 1.176 28 Q CA 1.533 57.375 55.803 0.065 0.000 1.124 28 Q CB -0.471 28.304 28.738 0.062 0.000 1.044 28 Q HN 0.187 8.492 8.270 0.058 0.000 0.423 29 T N 8.677 123.127 114.554 -0.172 0.000 3.201 29 T HA 0.309 4.494 4.350 -0.275 0.000 0.338 29 T C -2.442 171.913 174.700 -0.575 0.000 1.095 29 T CA -1.701 60.212 62.100 -0.312 0.000 1.426 29 T CB 0.934 69.655 68.868 -0.246 0.000 0.956 29 T HN -0.127 8.052 8.240 -0.101 0.000 0.551 30 P HA 0.193 3.702 4.420 -1.519 0.000 0.279 30 P C -1.564 175.386 177.300 -0.585 0.000 1.318 30 P CA -0.510 61.895 63.100 -1.158 0.000 0.819 30 P CB -0.596 30.339 31.700 -1.275 0.000 0.927 31 S N 6.738 122.175 115.700 -0.439 0.000 2.519 31 S HA 0.263 4.562 4.470 -0.286 0.000 0.309 31 S C -1.564 172.900 174.600 -0.227 0.000 1.100 31 S CA -0.393 57.632 58.200 -0.293 0.000 1.059 31 S CB 2.792 65.845 63.200 -0.246 0.000 1.008 31 S HN 0.127 8.177 8.310 -0.433 0.000 0.478 32 C N 6.484 125.654 119.300 -0.216 0.000 2.303 32 C HA 0.207 4.705 4.460 -0.071 -0.081 0.326 32 C C -1.132 173.801 174.990 -0.094 0.000 1.285 32 C CA -1.592 57.346 59.018 -0.132 0.000 1.675 32 C CB 0.704 28.329 27.740 -0.191 0.000 2.289 32 C HN 0.727 8.818 8.230 -0.232 0.000 0.512 33 V N 9.804 129.675 119.914 -0.071 0.000 2.350 33 V HA 0.174 4.226 4.120 -0.112 0.000 0.285 33 V C -1.377 174.622 176.094 -0.157 0.000 1.014 33 V CA -0.909 61.329 62.300 -0.103 0.000 0.831 33 V CB 1.902 33.680 31.823 -0.075 0.000 1.000 33 V HN 0.656 8.717 8.190 -0.037 0.106 0.433 34 C N 7.069 126.190 119.300 -0.298 0.000 2.580 34 C HA -0.114 4.115 4.460 -0.384 0.000 0.371 34 C C -0.397 174.305 174.990 -0.479 0.000 1.308 34 C CA 0.464 59.144 59.018 -0.564 0.000 2.428 34 C CB 1.145 28.099 27.740 -1.310 0.000 2.529 34 C HN 0.658 8.718 8.230 -0.284 0.000 0.657 35 D N 1.932 122.096 120.400 -0.394 0.000 2.458 35 D HA -0.071 4.516 4.640 -0.088 0.000 0.243 35 D C 0.951 177.239 176.300 -0.020 0.000 1.146 35 D CA 1.880 55.804 54.000 -0.125 0.000 0.877 35 D CB 1.139 41.932 40.800 -0.012 0.000 1.176 35 D HN -0.139 7.986 8.370 -0.407 0.000 0.461 36 E N 4.428 124.643 120.200 0.026 0.000 2.097 36 E HA -0.332 4.077 4.350 0.100 0.000 0.196 36 E C 1.211 177.915 176.600 0.174 0.000 1.000 36 E CA 2.603 59.060 56.400 0.095 0.000 0.804 36 E CB 0.044 29.776 29.700 0.054 0.000 0.740 36 E HN 0.275 8.634 8.360 -0.001 0.000 0.454 37 G N -0.311 108.575 108.800 0.143 0.000 3.639 37 G HA2 0.092 4.121 3.960 0.115 0.000 0.279 37 G HA3 0.092 4.108 3.960 0.093 0.000 0.279 37 G C -1.447 173.556 174.900 0.171 0.000 1.312 37 G CA -0.719 44.459 45.100 0.130 0.000 1.355 37 G HN 0.172 8.517 8.290 0.103 0.006 0.595 38 Y N -0.304 119.998 120.300 0.003 0.000 2.602 38 Y HA 0.383 4.923 4.550 -0.016 0.000 0.330 38 Y C -2.380 173.523 175.900 0.005 0.000 1.114 38 Y CA -3.898 54.200 58.100 -0.004 0.000 1.182 38 Y CB 2.338 40.797 38.460 -0.002 0.000 1.305 38 Y HN -0.356 8.162 8.280 0.549 0.091 0.502 39 I N -0.093 120.111 120.570 -0.609 0.000 2.994 39 I HA 0.202 3.903 4.170 -0.783 0.000 0.306 39 I C -1.342 174.487 176.117 -0.481 0.000 1.195 39 I CA -0.961 59.969 61.300 -0.616 0.000 1.001 39 I CB 4.637 42.491 38.000 -0.244 0.000 1.244 39 I HN 0.277 8.242 8.210 -0.267 0.084 0.437 40 G N 0.928 109.521 108.800 -0.345 0.000 2.629 40 G HA2 -0.250 3.654 3.960 -0.094 0.000 0.686 40 G HA3 -0.250 3.659 3.960 -0.086 0.000 0.686 40 G C -0.541 174.321 174.900 -0.063 0.000 1.232 40 G CA -0.646 44.370 45.100 -0.140 0.000 0.803 40 G HN -0.193 7.893 8.290 -0.339 0.000 0.638 41 A N 0.815 123.644 122.820 0.015 0.000 1.897 41 A HA -0.119 4.255 4.320 0.089 0.000 0.215 41 A C 1.030 178.699 177.584 0.142 0.000 1.181 41 A CA 1.872 53.956 52.037 0.078 0.000 0.620 41 A CB 0.173 19.204 19.000 0.051 0.000 0.821 41 A HN 0.361 8.514 8.150 0.004 0.000 0.443 42 R N -2.596 117.975 120.500 0.120 0.000 2.555 42 R HA 0.091 4.522 4.340 0.152 0.000 0.272 42 R C -0.987 175.418 176.300 0.175 0.000 1.089 42 R CA -1.033 55.150 56.100 0.138 0.000 1.126 42 R CB -1.215 29.141 30.300 0.093 0.000 1.250 42 R HN 0.067 8.386 8.270 0.082 0.000 0.551 43 C N -3.633 115.841 119.300 0.290 0.000 4.067 43 C HA -0.376 4.539 4.460 0.757 0.000 0.305 43 C C -0.741 174.368 174.990 0.199 0.000 1.305 43 C CA 1.074 60.342 59.018 0.415 0.000 2.111 43 C CB -2.237 25.661 27.740 0.263 0.000 1.339 43 C HN 0.062 8.383 8.230 0.318 0.100 0.668 44 E N -0.121 120.142 120.200 0.104 0.000 2.175 44 E HA -0.089 4.290 4.350 0.047 0.000 0.195 44 E C 0.400 177.006 176.600 0.010 0.000 0.934 44 E CA 1.159 57.586 56.400 0.045 0.000 0.870 44 E CB 1.325 31.041 29.700 0.027 0.000 0.838 44 E HN -0.240 8.166 8.360 0.077 0.000 0.474 45 R N -1.715 118.771 120.500 -0.024 0.000 2.652 45 R HA 0.163 4.478 4.340 -0.042 0.000 0.271 45 R C -1.191 175.073 176.300 -0.060 0.000 1.129 45 R CA 0.270 56.340 56.100 -0.050 0.000 1.200 45 R CB 1.495 31.756 30.300 -0.065 0.000 1.146 45 R HN -0.360 7.887 8.270 -0.038 0.000 0.581 46 V N -1.210 118.660 119.914 -0.073 0.000 3.049 46 V HA 0.095 4.203 4.120 -0.020 0.000 0.309 46 V C -2.105 173.968 176.094 -0.036 0.000 1.148 46 V CA -2.058 60.204 62.300 -0.062 0.000 0.990 46 V CB 3.612 35.363 31.823 -0.120 0.000 1.039 46 V HN -0.058 8.090 8.190 -0.070 0.000 0.430 47 D N 6.284 126.689 120.400 0.007 0.000 2.755 47 D HA 0.156 4.858 4.640 0.103 0.000 0.257 47 D C -1.964 174.396 176.300 0.101 0.000 1.291 47 D CA 0.142 54.182 54.000 0.067 0.000 0.836 47 D CB 0.506 41.334 40.800 0.047 0.000 1.059 47 D HN 0.493 8.766 8.370 0.019 0.108 0.486 48 L N -1.548 119.715 121.223 0.067 0.000 2.676 48 L HA 0.174 4.626 4.340 0.186 0.000 0.262 48 L C -1.886 174.998 176.870 0.022 0.000 0.965 48 L CA 0.290 55.191 54.840 0.102 0.000 0.920 48 L CB 1.213 43.305 42.059 0.055 0.000 1.260 48 L HN -0.672 7.468 8.230 -0.035 0.069 0.422 49 F N 3.513 123.492 119.950 0.049 0.000 2.222 49 F HA 0.141 4.625 4.527 -0.071 0.000 0.285 49 F C 1.058 176.782 175.800 -0.127 0.000 1.068 49 F CA 1.199 59.178 58.000 -0.035 0.000 1.265 49 F CB 0.643 39.658 39.000 0.024 0.000 1.087 49 F HN -0.112 8.496 8.300 0.513 0.000 0.511 50 Y N 0.000 120.428 120.300 0.214 0.000 2.660 50 Y HA 0.000 4.612 4.550 0.103 0.000 0.201 50 Y CA 0.000 58.168 58.100 0.114 0.000 1.940 50 Y CB 0.000 38.518 38.460 0.096 0.000 1.050 50 Y HN 0.000 8.633 8.280 0.588 0.000 0.758