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 2elz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSVE KPYKCEDCGK GYNRRLNLDM HQRVHMGEKT SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.947 117.646 115.700 -0.002 0.000 2.677 2 S HA 0.319 4.788 4.470 -0.002 0.000 0.283 2 S C -0.490 174.109 174.600 -0.002 0.000 1.159 2 S CA -0.021 58.178 58.200 -0.002 0.000 1.001 2 S CB 0.817 64.016 63.200 -0.002 0.000 1.032 2 S HN -0.037 8.272 8.310 -0.001 0.000 0.487 3 S N 6.578 122.276 115.700 -0.003 0.000 2.664 3 S HA 0.297 4.766 4.470 -0.003 0.000 0.304 3 S C -0.510 174.087 174.600 -0.004 0.000 1.099 3 S CA -0.328 57.871 58.200 -0.003 0.000 1.003 3 S CB 1.638 64.836 63.200 -0.003 0.000 1.092 3 S HN 0.004 8.312 8.310 -0.003 0.000 0.525 4 G N 1.419 110.217 108.800 -0.004 0.000 4.032 4 G HA2 0.076 4.033 3.960 -0.005 0.000 0.209 4 G HA3 0.076 4.033 3.960 -0.005 0.000 0.209 4 G C -0.046 174.851 174.900 -0.006 0.000 1.510 4 G CA 0.639 45.736 45.100 -0.005 0.000 0.955 4 G HN 0.279 8.567 8.290 -0.004 0.000 0.583 5 S N 1.110 116.807 115.700 -0.005 0.000 2.393 5 S HA -0.392 4.074 4.470 -0.007 0.000 0.234 5 S C 0.499 175.095 174.600 -0.007 0.000 1.064 5 S CA 1.391 59.588 58.200 -0.006 0.000 1.088 5 S CB -0.380 62.817 63.200 -0.005 0.000 0.939 5 S HN -0.089 8.218 8.310 -0.004 0.000 0.448 6 S N 1.236 116.933 115.700 -0.006 0.000 2.537 6 S HA -0.266 4.201 4.470 -0.006 0.000 0.280 6 S C 0.090 174.685 174.600 -0.009 0.000 1.335 6 S CA 1.173 59.370 58.200 -0.006 0.000 1.025 6 S CB 0.201 63.398 63.200 -0.005 0.000 0.836 6 S HN -0.336 7.966 8.310 -0.005 0.004 0.523 7 G N 1.927 110.721 108.800 -0.011 0.000 2.689 7 G HA2 -0.162 3.790 3.960 -0.015 0.000 0.273 7 G HA3 -0.162 3.790 3.960 -0.013 0.000 0.273 7 G C -1.143 173.746 174.900 -0.018 0.000 1.062 7 G CA 0.157 45.249 45.100 -0.014 0.000 1.279 7 G HN 0.393 8.677 8.290 -0.009 0.000 0.547 8 S N 1.078 116.765 115.700 -0.022 0.000 2.581 8 S HA 0.091 4.546 4.470 -0.026 0.000 0.245 8 S C -0.762 173.813 174.600 -0.041 0.000 1.115 8 S CA -0.663 57.520 58.200 -0.029 0.000 1.093 8 S CB 0.574 63.758 63.200 -0.027 0.000 0.853 8 S HN -0.110 8.188 8.310 -0.021 0.000 0.479 9 V N -0.946 118.945 119.914 -0.038 0.000 2.668 9 V HA 0.184 4.267 4.120 -0.061 0.000 0.304 9 V C -1.023 175.047 176.094 -0.039 0.000 1.071 9 V CA 0.040 62.311 62.300 -0.047 0.000 0.894 9 V CB 1.945 33.741 31.823 -0.046 0.000 1.008 9 V HN -0.542 7.563 8.190 -0.031 0.067 0.425 10 E N 3.030 123.205 120.200 -0.041 0.000 3.105 10 E HA 0.140 4.469 4.350 -0.035 0.000 0.198 10 E C -0.902 175.676 176.600 -0.036 0.000 0.976 10 E CA -0.287 56.091 56.400 -0.035 0.000 1.219 10 E CB 0.142 29.824 29.700 -0.030 0.000 1.081 10 E HN 0.459 8.790 8.360 -0.048 0.000 0.464 11 K N 0.673 121.051 120.400 -0.036 0.000 2.208 11 K HA 0.367 4.672 4.320 -0.023 0.000 0.247 11 K C -0.971 175.583 176.600 -0.076 0.000 0.953 11 K CA -3.397 52.875 56.287 -0.025 0.000 0.837 11 K CB 0.365 32.880 32.500 0.026 0.000 1.131 11 K HN -0.465 7.762 8.250 -0.038 0.000 0.431 12 P HA -0.066 4.180 4.420 -0.290 0.000 0.239 12 P C -1.302 175.612 177.300 -0.643 0.000 1.184 12 P CA 0.844 63.690 63.100 -0.424 0.000 0.760 12 P CB 0.393 31.747 31.700 -0.577 0.000 0.884 13 Y N -1.640 118.678 120.300 0.030 0.000 2.524 13 Y HA 0.119 4.689 4.550 0.033 0.000 0.347 13 Y C -2.051 173.876 175.900 0.045 0.000 1.005 13 Y CA -1.408 56.718 58.100 0.044 0.000 1.025 13 Y CB 3.509 42.009 38.460 0.067 0.000 1.275 13 Y HN -0.761 7.414 8.280 0.001 0.106 0.460 14 K N -0.393 120.130 120.400 0.206 0.000 2.543 14 K HA 0.459 5.029 4.320 0.110 -0.184 0.255 14 K C -1.871 174.796 176.600 0.113 0.000 0.934 14 K CA -1.844 54.514 56.287 0.117 0.000 0.810 14 K CB 2.879 35.412 32.500 0.054 0.000 1.315 14 K HN -0.169 8.221 8.250 0.233 0.000 0.433 15 C N 5.084 124.441 119.300 0.094 0.000 2.634 15 C HA -0.004 4.540 4.460 0.139 0.000 0.418 15 C C 1.222 176.263 174.990 0.085 0.000 1.373 15 C CA 0.819 59.911 59.018 0.122 0.000 1.756 15 C CB 1.112 28.973 27.740 0.201 0.000 2.589 15 C HN 0.477 8.745 8.230 0.062 0.000 0.602 16 E N 6.496 126.735 120.200 0.064 0.000 2.365 16 E HA -0.120 4.247 4.350 0.027 0.000 0.188 16 E C -0.847 175.742 176.600 -0.019 0.000 1.102 16 E CA 1.654 58.069 56.400 0.025 0.000 0.927 16 E CB -0.160 29.554 29.700 0.024 0.000 1.073 16 E HN 0.461 8.869 8.360 0.079 0.000 0.467 17 D N -1.853 118.520 120.400 -0.045 0.000 2.753 17 D HA 0.033 4.587 4.640 -0.143 0.000 0.291 17 D C 0.192 176.435 176.300 -0.096 0.000 1.075 17 D CA 1.033 54.926 54.000 -0.178 0.000 0.946 17 D CB 1.474 41.936 40.800 -0.563 0.000 1.376 17 D HN -0.139 8.113 8.370 0.019 0.129 0.482 18 C N -3.506 115.815 119.300 0.035 0.000 2.478 18 C HA 0.447 4.954 4.460 0.078 0.000 0.397 18 C C 0.728 175.768 174.990 0.083 0.000 1.360 18 C CA 0.125 59.215 59.018 0.118 0.000 2.191 18 C CB 2.778 30.691 27.740 0.288 0.000 2.654 18 C HN -0.391 7.897 8.230 0.097 0.000 0.548 19 G N -0.153 108.696 108.800 0.082 0.000 2.145 19 G HA2 -0.279 3.817 3.960 0.036 0.000 0.145 19 G HA3 -0.279 3.699 3.960 0.029 0.000 0.145 19 G C -0.473 174.433 174.900 0.009 0.000 1.017 19 G CA -0.306 44.817 45.100 0.039 0.000 0.682 19 G HN 0.023 8.383 8.290 0.118 0.000 0.504 20 K N 0.587 120.986 120.400 -0.001 0.000 2.156 20 K HA 0.025 4.281 4.320 -0.108 0.000 0.242 20 K C -0.812 175.688 176.600 -0.166 0.000 1.033 20 K CA 0.071 56.285 56.287 -0.121 0.000 0.878 20 K CB 1.080 33.448 32.500 -0.220 0.000 1.057 20 K HN -0.697 7.587 8.250 0.056 0.000 0.505 21 G N -2.483 106.113 108.800 -0.340 0.000 2.530 21 G HA2 0.399 4.474 3.960 -0.093 0.000 0.316 21 G HA3 0.399 4.241 3.960 -0.197 0.000 0.316 21 G C -1.785 172.821 174.900 -0.490 0.000 1.298 21 G CA -0.616 44.328 45.100 -0.260 0.000 0.948 21 G HN 0.124 8.141 8.290 -0.455 0.000 0.486 22 Y N 1.401 121.716 120.300 0.025 0.000 2.396 22 Y HA 0.020 4.584 4.550 0.023 0.000 0.332 22 Y C -1.370 174.615 175.900 0.142 0.000 1.034 22 Y CA -0.608 57.520 58.100 0.047 0.000 1.057 22 Y CB 3.673 42.136 38.460 0.004 0.000 1.220 22 Y HN -0.317 8.047 8.280 0.141 0.000 0.440 23 N N 1.412 120.263 118.700 0.252 0.000 2.434 23 N HA -0.141 4.740 4.740 0.234 0.000 0.196 23 N C -0.587 175.080 175.510 0.262 0.000 1.183 23 N CA 0.706 53.890 53.050 0.224 0.000 0.849 23 N CB 0.484 39.043 38.487 0.120 0.000 0.992 23 N HN 0.357 8.861 8.380 0.207 0.000 0.460 24 R N -2.009 118.635 120.500 0.239 0.000 2.725 24 R HA 0.163 4.565 4.340 0.103 0.000 0.277 24 R C 0.004 176.195 176.300 -0.183 0.000 0.987 24 R CA -1.436 54.705 56.100 0.069 0.000 0.901 24 R CB 2.448 32.770 30.300 0.037 0.000 1.207 24 R HN -0.472 7.858 8.270 0.290 0.114 0.463 25 R N 2.996 123.282 120.500 -0.358 0.000 2.061 25 R HA -0.222 3.552 4.340 -0.943 0.000 0.230 25 R C 2.070 178.183 176.300 -0.311 0.000 1.140 25 R CA 2.861 58.632 56.100 -0.548 0.000 0.940 25 R CB -0.430 29.619 30.300 -0.417 0.000 0.839 25 R HN 0.647 8.791 8.270 -0.210 0.000 0.429 26 L N -0.119 120.984 121.223 -0.200 0.000 1.978 26 L HA -0.367 3.888 4.340 -0.140 0.000 0.218 26 L C 1.207 177.958 176.870 -0.198 0.000 1.075 26 L CA 3.927 58.674 54.840 -0.155 0.000 0.767 26 L CB -0.844 41.153 42.059 -0.103 0.000 0.890 26 L HN 0.074 8.203 8.230 -0.168 0.000 0.434 27 N N -2.958 115.608 118.700 -0.223 0.000 2.111 27 N HA -0.362 4.204 4.740 -0.289 0.000 0.197 27 N C 2.472 177.607 175.510 -0.624 0.000 1.011 27 N CA 3.126 55.944 53.050 -0.387 0.000 0.880 27 N CB -1.063 37.219 38.487 -0.341 0.000 1.031 27 N HN 0.245 8.527 8.380 -0.162 0.000 0.444 28 L N -0.043 120.890 121.223 -0.483 0.000 2.007 28 L HA -0.201 3.856 4.340 -0.472 0.000 0.205 28 L C 0.772 177.564 176.870 -0.130 0.000 1.073 28 L CA 3.228 57.873 54.840 -0.324 0.000 0.744 28 L CB -0.292 41.665 42.059 -0.170 0.000 0.898 28 L HN -0.390 7.504 8.230 -0.369 0.115 0.435 29 D N -0.753 119.569 120.400 -0.129 0.000 2.170 29 D HA -0.403 4.213 4.640 -0.041 0.000 0.193 29 D C 2.197 178.463 176.300 -0.056 0.000 1.004 29 D CA 3.010 56.966 54.000 -0.074 0.000 0.860 29 D CB -0.034 40.715 40.800 -0.085 0.000 0.931 29 D HN -0.485 7.780 8.370 -0.176 0.000 0.448 30 M N -3.005 116.541 119.600 -0.090 0.000 2.236 30 M HA -0.199 4.244 4.480 -0.062 0.000 0.266 30 M C 1.883 178.141 176.300 -0.069 0.000 1.070 30 M CA 3.159 58.413 55.300 -0.078 0.000 1.137 30 M CB 0.408 32.954 32.600 -0.090 0.000 1.378 30 M HN -0.028 8.179 8.290 -0.129 0.006 0.426 31 H N 2.299 121.251 119.070 -0.197 0.000 2.289 31 H HA -0.481 3.997 4.556 -0.130 0.000 0.294 31 H C 1.913 177.215 175.328 -0.043 0.000 1.095 31 H CA 4.350 60.308 56.048 -0.150 0.000 1.256 31 H CB -0.192 29.428 29.762 -0.237 0.000 1.359 31 H HN 0.027 8.056 8.280 -0.108 0.186 0.487 32 Q N -2.273 117.526 119.800 -0.003 0.000 2.294 32 Q HA -0.466 4.018 4.340 0.241 0.000 0.215 32 Q C 2.803 178.749 176.000 -0.091 0.000 1.000 32 Q CA 3.070 58.902 55.803 0.048 0.000 0.916 32 Q CB -0.881 27.910 28.738 0.089 0.000 0.932 32 Q HN -0.199 8.151 8.270 0.133 0.000 0.420 33 R N -1.057 119.364 120.500 -0.132 0.000 2.133 33 R HA -0.432 3.865 4.340 -0.072 0.000 0.245 33 R C 2.344 178.529 176.300 -0.192 0.000 1.137 33 R CA 3.149 59.174 56.100 -0.125 0.000 0.947 33 R CB -0.236 29.998 30.300 -0.111 0.000 0.865 33 R HN -0.102 7.951 8.270 -0.110 0.151 0.437 34 V N -4.573 115.126 119.914 -0.359 0.000 2.311 34 V HA -0.422 3.531 4.120 -0.278 0.000 0.256 34 V C 2.046 177.902 176.094 -0.397 0.000 1.077 34 V CA 3.288 65.325 62.300 -0.439 0.000 1.067 34 V CB -0.235 31.169 31.823 -0.697 0.000 0.659 34 V HN 0.137 8.078 8.190 -0.419 -0.003 0.451 35 H N -0.183 118.808 119.070 -0.131 0.000 2.820 35 H HA 0.096 4.623 4.556 -0.049 0.000 0.291 35 H C -0.726 174.573 175.328 -0.048 0.000 1.412 35 H CA 0.441 56.449 56.048 -0.066 0.000 1.176 35 H CB -1.831 27.905 29.762 -0.043 0.000 1.467 35 H HN 0.115 8.001 8.280 -0.460 0.118 0.517 36 M N -3.007 116.595 119.600 0.002 0.000 2.638 36 M HA 0.192 4.684 4.480 0.020 0.000 0.256 36 M C 0.196 176.495 176.300 -0.001 0.000 1.282 36 M CA 0.127 55.428 55.300 0.001 0.000 1.155 36 M CB 1.401 33.986 32.600 -0.024 0.000 1.345 36 M HN -0.366 7.783 8.290 -0.056 0.108 0.523 37 G N 0.076 108.868 108.800 -0.012 0.000 3.085 37 G HA2 0.329 4.289 3.960 -0.000 0.000 0.264 37 G HA3 0.329 4.281 3.960 -0.014 0.000 0.264 37 G C -2.254 172.643 174.900 -0.005 0.000 1.206 37 G CA 0.080 45.176 45.100 -0.008 0.000 0.809 37 G HN -0.464 7.808 8.290 -0.029 0.000 0.592 38 E N -0.919 119.277 120.200 -0.007 0.000 2.321 38 E HA 0.128 4.476 4.350 -0.004 0.000 0.281 38 E C -0.998 175.598 176.600 -0.007 0.000 0.910 38 E CA -1.429 54.969 56.400 -0.003 0.000 0.770 38 E CB 0.881 30.584 29.700 0.005 0.000 1.225 38 E HN -0.080 8.275 8.360 -0.008 0.000 0.417 39 K N 4.157 124.552 120.400 -0.008 0.000 2.491 39 K HA -0.130 4.183 4.320 -0.011 0.000 0.279 39 K C -0.380 176.217 176.600 -0.004 0.000 1.026 39 K CA 0.624 56.906 56.287 -0.008 0.000 1.070 39 K CB -0.088 32.408 32.500 -0.007 0.000 0.887 39 K HN 0.208 8.453 8.250 -0.008 0.000 0.481 40 T N 0.415 114.966 114.554 -0.005 0.000 2.762 40 T HA 0.146 4.495 4.350 -0.002 0.000 0.303 40 T C 0.368 175.067 174.700 -0.002 0.000 0.977 40 T CA -0.945 61.154 62.100 -0.003 0.000 0.961 40 T CB 0.548 69.414 68.868 -0.003 0.000 0.944 40 T HN -0.009 8.227 8.240 -0.006 0.000 0.481 41 S N 7.385 123.084 115.700 -0.001 0.000 2.345 41 S HA -0.145 4.324 4.470 -0.001 0.000 0.219 41 S C 0.403 175.003 174.600 -0.001 0.000 1.031 41 S CA 1.456 59.655 58.200 -0.000 0.000 0.984 41 S CB 0.481 63.682 63.200 0.001 0.000 0.874 41 S HN 0.525 8.835 8.310 -0.000 0.000 0.451 42 G N 0.596 109.396 108.800 -0.000 0.000 2.581 42 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.289 42 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.289 42 G C -2.307 172.593 174.900 -0.000 0.000 1.303 42 G CA -0.591 44.509 45.100 -0.000 0.000 0.931 42 G HN -0.211 8.079 8.290 0.000 0.000 0.555 43 P HA 0.094 4.514 4.420 0.000 0.000 0.264 43 P C -1.301 175.999 177.300 -0.000 0.000 1.537 43 P CA -0.163 62.937 63.100 -0.000 0.000 1.189 43 P CB -0.448 31.252 31.700 -0.000 0.000 1.687 44 S N 3.875 119.574 115.700 -0.000 0.000 2.603 44 S HA 0.008 4.478 4.470 -0.000 0.000 0.268 44 S C 0.666 175.266 174.600 -0.000 0.000 1.317 44 S CA 0.078 58.278 58.200 -0.000 0.000 1.012 44 S CB 1.084 64.284 63.200 0.000 0.000 0.926 44 S HN -0.109 8.201 8.310 0.000 0.000 0.539 45 S N 2.260 117.960 115.700 -0.000 0.000 3.056 45 S HA 0.168 4.638 4.470 0.000 0.000 0.255 45 S C -0.470 174.130 174.600 0.000 0.000 1.079 45 S CA 0.275 58.475 58.200 -0.000 0.000 0.810 45 S CB 0.388 63.587 63.200 -0.000 0.000 0.810 45 S HN 0.455 8.765 8.310 -0.000 0.000 0.477 46 G N 0.000 108.800 108.800 0.000 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 46 G CA 0.000 45.100 45.100 0.000 0.000 0.502 46 G HN 0.000 8.290 8.290 -0.000 0.000 0.925