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 2ein_1_Y DATA FIRST_RESID 2 DATA SEQUENCE HYEEGPGKNI PFSVENKWRL LAMMTLFFGS GFAAPFFIVR HQLLKK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.237 175.328 -0.152 0.000 0.993 2 H CA 0.000 55.914 56.048 -0.222 0.000 1.023 2 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 3 Y N 1.218 121.681 120.300 0.270 0.000 2.336 3 Y HA 0.130 4.680 4.550 0.000 0.000 0.331 3 Y C 1.312 177.307 175.900 0.160 0.000 1.211 3 Y CA -0.086 58.108 58.100 0.156 0.000 1.346 3 Y CB 0.468 38.967 38.460 0.065 0.000 1.271 3 Y HN 0.304 nan 8.280 nan 0.000 0.538 4 E N 2.567 122.907 120.200 0.233 0.000 2.414 4 E HA -0.003 4.347 4.350 0.000 0.000 0.263 4 E C -0.628 176.021 176.600 0.082 0.000 1.000 4 E CA 0.244 56.706 56.400 0.103 0.000 0.914 4 E CB 0.488 30.216 29.700 0.046 0.000 0.948 4 E HN 0.665 nan 8.360 nan 0.000 0.444 5 E N 0.132 120.355 120.200 0.038 0.000 2.263 5 E HA 0.656 5.006 4.350 0.000 0.000 0.264 5 E C -0.053 176.543 176.600 -0.006 0.000 0.923 5 E CA -0.826 55.586 56.400 0.021 0.000 0.802 5 E CB 1.939 31.647 29.700 0.012 0.000 1.228 5 E HN 0.634 nan 8.360 nan 0.000 0.417 6 G N 1.442 110.235 108.800 -0.011 0.000 2.541 6 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 6 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 6 G C -2.908 171.975 174.900 -0.027 0.000 1.286 6 G CA -1.379 43.710 45.100 -0.018 0.000 0.894 6 G HN 0.352 nan 8.290 nan 0.000 0.575 7 P HA 0.327 nan 4.420 nan 0.000 0.260 7 P C 1.163 178.440 177.300 -0.040 0.000 1.172 7 P CA 2.388 65.472 63.100 -0.027 0.000 0.760 7 P CB 0.510 32.200 31.700 -0.017 0.000 0.773 8 G N 2.774 111.540 108.800 -0.057 0.000 2.184 8 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 8 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 8 G C 1.040 175.868 174.900 -0.120 0.000 0.975 8 G CA 0.159 45.209 45.100 -0.083 0.000 0.642 8 G HN 0.490 nan 8.290 nan 0.000 0.536 9 K N 0.203 120.540 120.400 -0.105 0.000 2.391 9 K HA 0.119 4.439 4.320 0.000 0.000 0.197 9 K C 1.641 178.167 176.600 -0.124 0.000 1.087 9 K CA 0.818 57.045 56.287 -0.100 0.000 1.012 9 K CB -0.027 32.444 32.500 -0.049 0.000 0.925 9 K HN 0.585 nan 8.250 nan 0.000 0.547 10 N N 1.717 120.339 118.700 -0.130 0.000 2.370 10 N HA 0.002 4.742 4.740 0.000 0.000 0.198 10 N C 0.621 176.008 175.510 -0.206 0.000 1.156 10 N CA -0.077 52.893 53.050 -0.132 0.000 0.839 10 N CB -0.271 38.170 38.487 -0.078 0.000 0.989 10 N HN 0.262 nan 8.380 nan 0.000 0.468 11 I N -3.552 116.818 120.570 -0.333 0.000 2.693 11 I HA 0.502 4.672 4.170 0.000 0.000 0.303 11 I C -1.752 174.034 176.117 -0.551 0.000 1.025 11 I CA -2.176 58.793 61.300 -0.551 0.000 1.086 11 I CB 2.121 39.483 38.000 -1.062 0.000 1.268 11 I HN -0.333 nan 8.210 nan 0.000 0.440 12 P HA 0.060 nan 4.420 nan 0.000 0.231 12 P C 0.015 177.195 177.300 -0.199 0.000 1.168 12 P CA 0.750 63.700 63.100 -0.250 0.000 0.779 12 P CB -0.013 31.621 31.700 -0.110 0.000 0.844 13 F N -0.613 119.272 119.950 -0.109 0.000 2.470 13 F HA 0.715 5.242 4.527 0.000 0.000 0.329 13 F C 0.367 176.124 175.800 -0.072 0.000 1.072 13 F CA -1.818 56.119 58.000 -0.104 0.000 0.989 13 F CB 0.447 39.362 39.000 -0.142 0.000 1.193 13 F HN -0.313 nan 8.300 nan 0.000 0.481 14 S N 0.637 116.393 115.700 0.094 0.000 2.562 14 S HA 0.511 4.981 4.470 0.000 0.000 0.275 14 S C 0.160 174.841 174.600 0.135 0.000 1.281 14 S CA -0.268 57.953 58.200 0.034 0.000 1.045 14 S CB 1.165 64.377 63.200 0.020 0.000 0.962 14 S HN 1.131 nan 8.310 nan 0.000 0.503 15 V N 2.285 122.238 119.914 0.065 0.000 3.085 15 V HA 0.451 4.571 4.120 0.000 0.000 0.345 15 V C 1.291 177.394 176.094 0.014 0.000 1.397 15 V CA -0.068 62.276 62.300 0.074 0.000 1.165 15 V CB -0.213 31.662 31.823 0.088 0.000 1.153 15 V HN 0.759 nan 8.190 nan 0.000 0.495 16 E N 2.230 122.437 120.200 0.012 0.000 2.023 16 E HA -0.142 4.208 4.350 0.000 0.000 0.196 16 E C 1.154 177.754 176.600 -0.001 0.000 1.003 16 E CA 1.515 57.918 56.400 0.004 0.000 0.809 16 E CB -0.026 29.681 29.700 0.012 0.000 0.755 16 E HN 0.746 nan 8.360 nan 0.000 0.449 17 N N -0.023 118.681 118.700 0.007 0.000 2.444 17 N HA 0.011 4.751 4.740 0.000 0.000 0.262 17 N C 0.437 175.899 175.510 -0.079 0.000 0.974 17 N CA -0.044 53.009 53.050 0.004 0.000 0.933 17 N CB 0.924 39.454 38.487 0.071 0.000 1.137 17 N HN 0.178 nan 8.380 nan 0.000 0.498 18 K N 2.842 123.094 120.400 -0.247 0.000 2.281 18 K HA -0.095 4.225 4.320 0.000 0.000 0.203 18 K C 0.805 177.068 176.600 -0.562 0.000 1.046 18 K CA 1.081 57.087 56.287 -0.468 0.000 0.938 18 K CB -0.031 32.054 32.500 -0.691 0.000 0.737 18 K HN 0.515 nan 8.250 nan 0.000 0.458 19 W N 1.219 122.527 121.300 0.015 0.000 2.481 19 W HA 0.202 4.862 4.660 0.000 0.000 0.293 19 W C 2.600 179.128 176.519 0.016 0.000 1.201 19 W CA -0.034 57.318 57.345 0.011 0.000 1.328 19 W CB -0.073 29.392 29.460 0.009 0.000 1.112 19 W HN -0.060 nan 8.180 nan 0.000 0.546 20 R N 0.712 121.318 120.500 0.177 0.000 2.105 20 R HA -0.195 4.145 4.340 0.000 0.000 0.239 20 R C 2.101 178.444 176.300 0.071 0.000 1.135 20 R CA 1.591 57.761 56.100 0.115 0.000 0.967 20 R CB -0.661 29.691 30.300 0.088 0.000 0.861 20 R HN 0.207 nan 8.270 nan 0.000 0.442 21 L N 0.911 122.151 121.223 0.028 0.000 1.994 21 L HA -0.166 4.174 4.340 0.000 0.000 0.208 21 L C 2.144 179.007 176.870 -0.012 0.000 1.071 21 L CA 1.514 56.352 54.840 -0.003 0.000 0.745 21 L CB -0.773 41.262 42.059 -0.041 0.000 0.892 21 L HN 0.197 nan 8.230 nan 0.000 0.431 22 L N 0.167 121.379 121.223 -0.018 0.000 2.043 22 L HA -0.201 4.139 4.340 0.000 0.000 0.212 22 L C 2.502 179.412 176.870 0.067 0.000 1.075 22 L CA 2.274 57.124 54.840 0.017 0.000 0.752 22 L CB -1.329 40.775 42.059 0.074 0.000 0.891 22 L HN 0.348 nan 8.230 nan 0.000 0.432 23 A N -0.971 121.905 122.820 0.094 0.000 1.858 23 A HA -0.225 4.095 4.320 0.000 0.000 0.216 23 A C 2.239 179.870 177.584 0.078 0.000 1.190 23 A CA 2.127 54.218 52.037 0.091 0.000 0.617 23 A CB -0.549 18.507 19.000 0.093 0.000 0.827 23 A HN 0.485 nan 8.150 nan 0.000 0.443 24 M N -0.826 118.809 119.600 0.058 0.000 2.082 24 M HA -0.215 4.265 4.480 0.000 0.000 0.258 24 M C 2.417 178.760 176.300 0.072 0.000 1.071 24 M CA 1.970 57.291 55.300 0.036 0.000 1.103 24 M CB -1.212 31.382 32.600 -0.010 0.000 1.307 24 M HN 0.478 nan 8.290 nan 0.000 0.409 25 M N -1.289 118.355 119.600 0.074 0.000 2.159 25 M HA -0.184 4.296 4.480 0.000 0.000 0.263 25 M C 2.114 178.621 176.300 0.345 0.000 1.063 25 M CA 1.574 57.016 55.300 0.236 0.000 1.110 25 M CB -0.798 31.866 32.600 0.105 0.000 1.374 25 M HN 0.299 nan 8.290 nan 0.000 0.411 26 T N 1.310 115.972 114.554 0.180 0.000 2.708 26 T HA -0.089 4.261 4.350 0.000 0.000 0.266 26 T C 1.787 176.589 174.700 0.169 0.000 1.037 26 T CA 1.209 63.399 62.100 0.150 0.000 1.146 26 T CB -0.247 68.678 68.868 0.094 0.000 0.865 26 T HN 0.313 nan 8.240 nan 0.000 0.435 27 L N -0.317 120.997 121.223 0.152 0.000 2.046 27 L HA -0.029 4.311 4.340 0.000 0.000 0.208 27 L C 2.231 179.202 176.870 0.168 0.000 1.077 27 L CA 1.133 56.050 54.840 0.128 0.000 0.747 27 L CB -0.596 41.524 42.059 0.101 0.000 0.896 27 L HN 0.213 nan 8.230 nan 0.000 0.432 28 F N 1.037 120.993 119.950 0.011 0.000 1.990 28 F HA -0.226 4.301 4.527 0.000 0.000 0.294 28 F C 2.297 178.039 175.800 -0.097 0.000 1.177 28 F CA 1.433 59.376 58.000 -0.094 0.000 1.167 28 F CB -0.856 38.032 39.000 -0.188 0.000 0.971 28 F HN -0.158 nan 8.300 nan 0.000 0.483 29 F N 0.658 120.594 119.950 -0.023 0.000 2.202 29 F HA -0.080 4.447 4.527 0.000 0.000 0.301 29 F C 2.611 178.384 175.800 -0.044 0.000 1.082 29 F CA 1.333 59.249 58.000 -0.140 0.000 1.313 29 F CB -1.352 37.615 39.000 -0.055 0.000 1.024 29 F HN 0.148 nan 8.300 nan 0.000 0.495 30 G N -0.489 108.422 108.800 0.185 0.000 2.394 30 G HA2 -0.239 3.721 3.960 0.000 0.000 0.214 30 G HA3 -0.239 3.721 3.960 0.000 0.000 0.214 30 G C 1.793 176.768 174.900 0.126 0.000 1.176 30 G CA 0.933 46.131 45.100 0.163 0.000 0.786 30 G HN 0.425 nan 8.290 nan 0.000 0.533 31 S N 0.846 116.569 115.700 0.038 0.000 2.387 31 S HA -0.032 4.438 4.470 0.000 0.000 0.230 31 S C 2.415 176.996 174.600 -0.031 0.000 1.035 31 S CA 1.829 60.015 58.200 -0.024 0.000 1.014 31 S CB -0.876 62.301 63.200 -0.039 0.000 0.836 31 S HN 0.461 nan 8.310 nan 0.000 0.466 32 G N 0.422 109.190 108.800 -0.054 0.000 2.404 32 G HA2 -0.052 3.908 3.960 0.000 0.000 0.214 32 G HA3 -0.052 3.908 3.960 0.000 0.000 0.214 32 G C 1.180 176.131 174.900 0.085 0.000 1.189 32 G CA 0.642 45.708 45.100 -0.056 0.000 0.789 32 G HN 0.502 nan 8.290 nan 0.000 0.533 33 F N 2.525 122.490 119.950 0.024 0.000 2.134 33 F HA 0.035 4.562 4.527 0.000 0.000 0.299 33 F C 2.778 178.741 175.800 0.272 0.000 1.097 33 F CA 1.245 59.325 58.000 0.134 0.000 1.264 33 F CB -0.278 38.809 39.000 0.145 0.000 1.001 33 F HN 0.223 nan 8.300 nan 0.000 0.479 34 A N 0.333 123.309 122.820 0.260 0.000 1.902 34 A HA -0.030 4.290 4.320 0.000 0.000 0.217 34 A C 2.468 180.221 177.584 0.282 0.000 1.181 34 A CA 1.681 53.880 52.037 0.271 0.000 0.623 34 A CB -1.583 17.458 19.000 0.067 0.000 0.818 34 A HN 0.510 nan 8.150 nan 0.000 0.443 35 A N 0.639 123.504 122.820 0.076 0.000 1.894 35 A HA -0.207 4.113 4.320 0.000 0.000 0.220 35 A C 0.344 177.959 177.584 0.052 0.000 1.237 35 A CA 2.384 54.445 52.037 0.040 0.000 0.660 35 A CB -2.020 16.962 19.000 -0.030 0.000 0.835 35 A HN 0.455 nan 8.150 nan 0.000 0.461 36 P HA -0.164 nan 4.420 nan 0.000 0.215 36 P C 1.188 178.330 177.300 -0.263 0.000 1.157 36 P CA 1.414 64.347 63.100 -0.277 0.000 0.874 36 P CB -0.248 31.123 31.700 -0.548 0.000 0.790 37 F N -2.197 117.758 119.950 0.008 0.000 2.091 37 F HA -0.195 4.332 4.527 0.000 0.000 0.299 37 F C 2.047 177.836 175.800 -0.018 0.000 1.103 37 F CA 1.170 59.166 58.000 -0.008 0.000 1.228 37 F CB -1.240 37.765 39.000 0.009 0.000 0.984 37 F HN -0.152 nan 8.300 nan 0.000 0.477 38 F N -0.263 119.771 119.950 0.141 0.000 2.407 38 F HA -0.076 4.451 4.527 0.000 0.000 0.299 38 F C 2.162 178.009 175.800 0.078 0.000 1.097 38 F CA 0.671 58.727 58.000 0.094 0.000 1.422 38 F CB -0.835 38.205 39.000 0.067 0.000 1.067 38 F HN -0.044 nan 8.300 nan 0.000 0.539 39 I N -1.343 119.335 120.570 0.180 0.000 2.277 39 I HA -0.200 3.970 4.170 0.000 0.000 0.243 39 I C 2.258 178.439 176.117 0.106 0.000 1.094 39 I CA 0.566 61.943 61.300 0.128 0.000 1.393 39 I CB -0.453 37.574 38.000 0.045 0.000 1.078 39 I HN -0.154 nan 8.210 nan 0.000 0.417 40 V N 1.227 121.154 119.914 0.023 0.000 2.252 40 V HA -0.354 3.766 4.120 0.000 0.000 0.249 40 V C 2.657 178.751 176.094 -0.000 0.000 1.056 40 V CA 2.273 64.567 62.300 -0.011 0.000 1.022 40 V CB -0.848 30.950 31.823 -0.042 0.000 0.641 40 V HN 0.446 nan 8.190 nan 0.000 0.445 41 R N -0.317 120.178 120.500 -0.008 0.000 2.097 41 R HA -0.300 4.040 4.340 0.000 0.000 0.236 41 R C 2.421 178.723 176.300 0.004 0.000 1.135 41 R CA 2.654 58.727 56.100 -0.044 0.000 0.934 41 R CB -0.683 29.526 30.300 -0.150 0.000 0.846 41 R HN 0.742 nan 8.270 nan 0.000 0.431 42 H N 0.199 119.258 119.070 -0.018 0.000 2.353 42 H HA -0.133 4.423 4.556 0.000 0.000 0.298 42 H C 2.025 177.350 175.328 -0.006 0.000 1.103 42 H CA 2.278 58.328 56.048 0.004 0.000 1.293 42 H CB 0.001 29.782 29.762 0.031 0.000 1.372 42 H HN 0.294 nan 8.280 nan 0.000 0.501 43 Q N 0.036 119.753 119.800 -0.139 0.000 2.172 43 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 43 Q C 2.638 178.552 176.000 -0.143 0.000 0.964 43 Q CA 1.135 56.835 55.803 -0.172 0.000 0.855 43 Q CB -0.006 28.704 28.738 -0.048 0.000 0.918 43 Q HN 0.563 nan 8.270 nan 0.000 0.444 44 L N -0.016 121.148 121.223 -0.098 0.000 2.217 44 L HA -0.087 4.253 4.340 0.000 0.000 0.211 44 L C 1.992 178.810 176.870 -0.086 0.000 1.107 44 L CA 0.594 55.389 54.840 -0.076 0.000 0.783 44 L CB -0.290 41.737 42.059 -0.054 0.000 0.919 44 L HN 0.128 nan 8.230 nan 0.000 0.442 45 L N -0.519 120.636 121.223 -0.113 0.000 2.591 45 L HA -0.022 4.318 4.340 0.000 0.000 0.228 45 L C 1.924 178.723 176.870 -0.119 0.000 1.133 45 L CA 0.463 55.244 54.840 -0.098 0.000 0.880 45 L CB -0.204 41.813 42.059 -0.071 0.000 1.033 45 L HN 0.242 nan 8.230 nan 0.000 0.450 46 K N -0.067 120.235 120.400 -0.162 0.000 2.308 46 K HA 0.140 4.460 4.320 0.000 0.000 0.197 46 K C 0.479 177.029 176.600 -0.082 0.000 1.049 46 K CA 0.345 56.549 56.287 -0.138 0.000 0.991 46 K CB 0.685 33.070 32.500 -0.192 0.000 0.836 46 K HN 0.023 nan 8.250 nan 0.000 0.500 47 K N 0.000 120.354 120.400 -0.077 0.000 2.780 47 K HA 0.000 4.320 4.320 0.000 0.000 0.191 47 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 47 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543