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 1ycy_1_C DATA FIRST_RESID 5 DATA SEQUENCE SLLEKVLKEW KGHKVAVSVG XXXXFTGTLE DFDEEVILLK DVVDVIGNRG DATA SEQUENCE KQXLIGLEDI NWIXLL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.573 174.600 -0.044 0.000 1.055 5 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 5 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 6 L N 2.528 123.720 121.223 -0.051 0.000 2.064 6 L HA -0.135 4.205 4.340 0.000 0.000 0.216 6 L C 2.405 179.190 176.870 -0.141 0.000 1.077 6 L CA 3.125 57.918 54.840 -0.078 0.000 0.766 6 L CB -1.193 40.829 42.059 -0.062 0.000 0.890 6 L HN 1.090 nan 8.230 nan 0.000 0.435 7 L N 0.193 121.332 121.223 -0.141 0.000 1.994 7 L HA -0.083 4.257 4.340 0.000 0.000 0.208 7 L C 2.814 179.509 176.870 -0.291 0.000 1.071 7 L CA 3.010 57.716 54.840 -0.223 0.000 0.745 7 L CB -1.289 40.677 42.059 -0.155 0.000 0.892 7 L HN 0.536 nan 8.230 nan 0.000 0.431 8 E N -0.327 119.789 120.200 -0.141 0.000 2.017 8 E HA -0.253 4.097 4.350 0.000 0.000 0.193 8 E C 2.271 178.809 176.600 -0.103 0.000 0.997 8 E CA 2.042 58.414 56.400 -0.046 0.000 0.804 8 E CB -1.166 28.602 29.700 0.115 0.000 0.757 8 E HN 0.456 nan 8.360 nan 0.000 0.448 9 K N -0.375 119.981 120.400 -0.073 0.000 2.052 9 K HA -0.161 4.159 4.320 0.000 0.000 0.215 9 K C 2.491 179.004 176.600 -0.145 0.000 1.053 9 K CA 1.439 57.688 56.287 -0.063 0.000 0.934 9 K CB -1.280 31.191 32.500 -0.049 0.000 0.717 9 K HN 0.429 nan 8.250 nan 0.000 0.450 10 V N 1.006 120.751 119.914 -0.282 0.000 2.427 10 V HA -0.140 3.980 4.120 0.000 0.000 0.248 10 V C 2.256 177.867 176.094 -0.806 0.000 1.051 10 V CA 1.684 63.691 62.300 -0.487 0.000 1.048 10 V CB -0.561 30.905 31.823 -0.595 0.000 0.666 10 V HN 0.320 nan 8.190 nan 0.000 0.456 11 L N -0.311 120.428 121.223 -0.807 0.000 2.093 11 L HA -0.187 4.153 4.340 0.000 0.000 0.208 11 L C 2.838 179.481 176.870 -0.379 0.000 1.085 11 L CA 1.470 55.756 54.840 -0.923 0.000 0.755 11 L CB -0.749 40.288 42.059 -1.702 0.000 0.904 11 L HN 0.256 nan 8.230 nan 0.000 0.435 12 K N 0.192 120.537 120.400 -0.090 0.000 2.015 12 K HA -0.261 4.059 4.320 0.000 0.000 0.216 12 K C 1.850 178.563 176.600 0.190 0.000 1.052 12 K CA 2.016 58.431 56.287 0.214 0.000 0.937 12 K CB -0.772 31.831 32.500 0.171 0.000 0.719 12 K HN 0.572 nan 8.250 nan 0.000 0.446 13 E N -1.331 118.953 120.200 0.141 0.000 2.204 13 E HA -0.138 4.212 4.350 0.000 0.000 0.194 13 E C 1.902 178.756 176.600 0.422 0.000 0.989 13 E CA 1.194 57.742 56.400 0.247 0.000 0.824 13 E CB -0.128 29.704 29.700 0.220 0.000 0.756 13 E HN 0.557 nan 8.360 nan 0.000 0.477 14 W N 1.766 123.111 121.300 0.075 0.000 2.905 14 W HA 0.145 4.805 4.660 0.000 0.000 0.251 14 W C 0.767 177.479 176.519 0.322 0.000 1.305 14 W CA -0.531 56.896 57.345 0.137 0.000 1.465 14 W CB -0.257 29.221 29.460 0.030 0.000 1.122 14 W HN -0.165 nan 8.180 nan 0.000 0.659 15 K N 0.670 121.334 120.400 0.440 0.000 2.472 15 K HA 0.263 4.583 4.320 0.000 0.000 0.280 15 K C 1.276 177.977 176.600 0.168 0.000 1.028 15 K CA 1.353 57.819 56.287 0.300 0.000 1.045 15 K CB 0.133 32.796 32.500 0.271 0.000 0.902 15 K HN 0.230 nan 8.250 nan 0.000 0.478 16 G N 3.211 112.039 108.800 0.047 0.000 2.279 16 G HA2 -0.213 3.747 3.960 0.000 0.000 0.223 16 G HA3 -0.213 3.747 3.960 0.000 0.000 0.223 16 G C -0.479 174.259 174.900 -0.269 0.000 1.015 16 G CA -0.073 44.925 45.100 -0.172 0.000 0.621 16 G HN 0.759 nan 8.290 nan 0.000 0.506 17 H N 0.671 119.790 119.070 0.081 0.000 2.479 17 H HA 0.624 5.181 4.556 0.000 0.000 0.335 17 H C 0.419 175.771 175.328 0.040 0.000 1.142 17 H CA -0.312 55.760 56.048 0.039 0.000 1.234 17 H CB 1.282 31.044 29.762 0.000 0.000 1.503 17 H HN 0.259 nan 8.280 nan 0.000 0.510 18 K N 2.102 122.576 120.400 0.124 0.000 2.484 18 K HA 0.190 4.510 4.320 0.000 0.000 0.280 18 K C -0.486 176.158 176.600 0.073 0.000 1.013 18 K CA -0.087 56.250 56.287 0.083 0.000 1.029 18 K CB 0.100 32.633 32.500 0.055 0.000 0.902 18 K HN 0.476 nan 8.250 nan 0.000 0.481 19 V N 0.197 120.167 119.914 0.093 0.000 3.130 19 V HA 0.898 5.018 4.120 0.000 0.000 0.310 19 V C -1.114 175.056 176.094 0.127 0.000 1.158 19 V CA -0.877 61.484 62.300 0.102 0.000 1.029 19 V CB 1.764 33.698 31.823 0.185 0.000 1.057 19 V HN 0.836 nan 8.190 nan 0.000 0.436 20 A N 1.786 124.706 122.820 0.167 0.000 2.356 20 A HA 0.972 5.292 4.320 0.000 0.000 0.323 20 A C -0.847 176.862 177.584 0.209 0.000 1.119 20 A CA -0.724 51.433 52.037 0.201 0.000 0.790 20 A CB 1.928 21.082 19.000 0.257 0.000 1.273 20 A HN 1.645 nan 8.150 nan 0.000 0.452 21 V N 0.616 120.555 119.914 0.041 0.000 2.709 21 V HA 0.656 4.776 4.120 0.000 0.000 0.308 21 V C 0.037 175.838 176.094 -0.488 0.000 1.062 21 V CA -0.588 61.613 62.300 -0.165 0.000 0.901 21 V CB 1.909 33.707 31.823 -0.041 0.000 1.003 21 V HN 0.931 nan 8.190 nan 0.000 0.425 22 S N 2.655 117.761 115.700 -0.989 0.000 2.433 22 S HA 0.823 5.293 4.470 0.000 0.000 0.310 22 S C -0.584 173.724 174.600 -0.485 0.000 1.097 22 S CA -0.227 57.429 58.200 -0.907 0.000 1.103 22 S CB 0.923 63.174 63.200 -1.582 0.000 0.992 22 S HN 1.339 nan 8.310 nan 0.000 0.469 23 V N 3.258 123.028 119.914 -0.239 0.000 2.409 23 V HA 0.831 4.951 4.120 0.000 0.000 0.290 23 V C 0.678 176.730 176.094 -0.070 0.000 1.017 23 V CA 0.098 62.330 62.300 -0.114 0.000 0.841 23 V CB 0.573 32.378 31.823 -0.031 0.000 1.003 23 V HN 1.505 nan 8.190 nan 0.000 0.426 30 T N 1.104 115.796 114.554 0.231 0.000 2.903 30 T HA 0.935 5.285 4.350 0.000 0.000 0.299 30 T C -0.576 174.199 174.700 0.124 0.000 1.093 30 T CA 0.015 62.204 62.100 0.148 0.000 1.002 30 T CB 1.976 70.910 68.868 0.110 0.000 1.127 30 T HN 1.443 nan 8.240 nan 0.000 0.488 31 G N 1.216 110.075 108.800 0.098 0.000 2.316 31 G HA2 0.422 4.382 3.960 0.000 0.000 0.296 31 G HA3 0.422 4.382 3.960 0.000 0.000 0.296 31 G C -0.940 174.006 174.900 0.077 0.000 1.399 31 G CA -0.642 44.503 45.100 0.075 0.000 0.833 31 G HN 0.783 nan 8.290 nan 0.000 0.565 32 T N 0.716 115.307 114.554 0.063 0.000 2.901 32 T HA 0.330 4.680 4.350 0.000 0.000 0.301 32 T C 0.384 175.135 174.700 0.085 0.000 1.012 32 T CA 0.063 62.204 62.100 0.068 0.000 1.135 32 T CB 1.178 70.070 68.868 0.040 0.000 0.936 32 T HN 0.647 nan 8.240 nan 0.000 0.539 33 L N 3.948 125.244 121.223 0.122 0.000 2.363 33 L HA 0.392 4.732 4.340 0.000 0.000 0.286 33 L C 1.228 178.177 176.870 0.132 0.000 1.106 33 L CA 0.302 55.232 54.840 0.149 0.000 0.859 33 L CB -0.770 41.420 42.059 0.218 0.000 1.223 33 L HN 0.943 nan 8.230 nan 0.000 0.446 34 E N 3.169 123.427 120.200 0.098 0.000 2.006 34 E HA -0.070 4.280 4.350 0.000 0.000 0.192 34 E C 0.625 177.282 176.600 0.095 0.000 0.993 34 E CA 1.814 58.258 56.400 0.073 0.000 0.808 34 E CB -0.204 29.521 29.700 0.041 0.000 0.764 34 E HN 0.747 nan 8.360 nan 0.000 0.449 35 D N -2.967 117.498 120.400 0.109 0.000 2.759 35 D HA 0.586 5.226 4.640 0.000 0.000 0.321 35 D C -1.468 174.951 176.300 0.198 0.000 1.267 35 D CA -0.047 54.013 54.000 0.100 0.000 0.933 35 D CB 1.454 42.232 40.800 -0.037 0.000 1.431 35 D HN 0.399 nan 8.370 nan 0.000 0.504 36 F N -0.526 119.426 119.950 0.003 0.000 2.744 36 F HA 0.617 5.144 4.527 0.000 0.000 0.311 36 F C -1.771 174.022 175.800 -0.012 0.000 1.144 36 F CA -0.867 57.130 58.000 -0.006 0.000 0.938 36 F CB 1.278 40.272 39.000 -0.010 0.000 1.292 36 F HN 0.228 nan 8.300 nan 0.000 0.444 37 D N 0.655 121.128 120.400 0.122 0.000 2.825 37 D HA 0.362 5.002 4.640 0.000 0.000 0.327 37 D C 0.712 177.104 176.300 0.154 0.000 1.277 37 D CA 0.118 54.158 54.000 0.067 0.000 0.950 37 D CB 0.630 41.396 40.800 -0.057 0.000 1.438 37 D HN 0.839 nan 8.370 nan 0.000 0.526 38 E N -0.320 119.934 120.200 0.091 0.000 2.086 38 E HA -0.257 4.093 4.350 0.000 0.000 0.205 38 E C 2.019 178.648 176.600 0.049 0.000 1.027 38 E CA 3.666 60.105 56.400 0.065 0.000 0.830 38 E CB -1.756 27.966 29.700 0.035 0.000 0.751 38 E HN 0.738 nan 8.360 nan 0.000 0.456 39 E N -0.170 120.051 120.200 0.035 0.000 2.046 39 E HA 0.311 4.661 4.350 0.000 0.000 0.190 39 E C 1.546 178.163 176.600 0.028 0.000 0.982 39 E CA 1.670 58.084 56.400 0.023 0.000 0.800 39 E CB -0.605 29.102 29.700 0.011 0.000 0.756 39 E HN 1.227 nan 8.360 nan 0.000 0.449 40 V N -2.679 117.259 119.914 0.040 0.000 3.167 40 V HA 0.798 4.918 4.120 0.000 0.000 0.310 40 V C -0.174 175.968 176.094 0.081 0.000 1.207 40 V CA -0.791 61.534 62.300 0.042 0.000 1.059 40 V CB 1.746 33.582 31.823 0.021 0.000 1.079 40 V HN 0.800 nan 8.190 nan 0.000 0.446 41 I N -0.233 120.380 120.570 0.072 0.000 2.785 41 I HA 0.863 5.034 4.170 0.000 0.000 0.302 41 I C -1.413 174.743 176.117 0.066 0.000 1.069 41 I CA -1.110 60.255 61.300 0.108 0.000 1.045 41 I CB 2.105 40.171 38.000 0.110 0.000 1.236 41 I HN 0.677 nan 8.210 nan 0.000 0.429 42 L N 5.420 126.690 121.223 0.078 0.000 2.325 42 L HA 0.648 4.988 4.340 0.000 0.000 0.281 42 L C -1.554 175.348 176.870 0.053 0.000 1.004 42 L CA -0.429 54.438 54.840 0.044 0.000 0.823 42 L CB 1.421 43.499 42.059 0.031 0.000 1.236 42 L HN 0.617 nan 8.230 nan 0.000 0.415 43 L N 5.121 126.360 121.223 0.027 0.000 2.307 43 L HA 0.561 4.901 4.340 0.000 0.000 0.284 43 L C -0.171 176.708 176.870 0.014 0.000 1.023 43 L CA -0.094 54.766 54.840 0.032 0.000 0.810 43 L CB 1.548 43.620 42.059 0.022 0.000 1.231 43 L HN 0.621 nan 8.230 nan 0.000 0.423 44 K N 2.711 123.127 120.400 0.026 0.000 2.164 44 K HA 0.273 4.593 4.320 0.000 0.000 0.258 44 K C -0.778 175.832 176.600 0.018 0.000 0.951 44 K CA -0.405 55.891 56.287 0.016 0.000 0.844 44 K CB 0.874 33.385 32.500 0.018 0.000 1.099 44 K HN 0.616 nan 8.250 nan 0.000 0.435 45 D N 1.504 121.910 120.400 0.010 0.000 2.737 45 D HA -0.143 4.497 4.640 0.000 0.000 0.238 45 D C -0.428 175.888 176.300 0.026 0.000 1.157 45 D CA 0.535 54.544 54.000 0.016 0.000 0.694 45 D CB -0.980 39.831 40.800 0.018 0.000 1.021 45 D HN 0.216 nan 8.370 nan 0.000 0.420 46 V N 0.461 120.385 119.914 0.016 0.000 2.740 46 V HA 0.220 4.340 4.120 0.000 0.000 0.303 46 V C 1.017 177.152 176.094 0.069 0.000 1.054 46 V CA -0.056 62.264 62.300 0.033 0.000 1.106 46 V CB 1.838 33.642 31.823 -0.032 0.000 0.957 46 V HN 0.086 nan 8.190 nan 0.000 0.486 47 V N 3.543 123.529 119.914 0.121 0.000 2.876 47 V HA 0.474 4.594 4.120 0.000 0.000 0.312 47 V C -0.554 175.651 176.094 0.185 0.000 1.085 47 V CA -0.739 61.636 62.300 0.124 0.000 0.945 47 V CB 2.311 34.182 31.823 0.081 0.000 1.017 47 V HN 0.936 nan 8.190 nan 0.000 0.428 48 D N 0.713 121.195 120.400 0.137 0.000 2.384 48 D HA 0.518 5.158 4.640 0.000 0.000 0.250 48 D C 0.865 177.183 176.300 0.029 0.000 1.029 48 D CA -0.423 53.623 54.000 0.076 0.000 0.990 48 D CB 2.270 43.112 40.800 0.070 0.000 1.175 48 D HN 0.160 nan 8.370 nan 0.000 0.532 49 V N 0.957 120.863 119.914 -0.012 0.000 2.332 49 V HA -0.213 3.907 4.120 0.000 0.000 0.248 49 V C 1.953 178.048 176.094 0.002 0.000 1.055 49 V CA 1.518 63.814 62.300 -0.008 0.000 1.038 49 V CB -0.532 31.276 31.823 -0.025 0.000 0.651 49 V HN 0.539 nan 8.190 nan 0.000 0.450 50 I N -0.534 120.037 120.570 0.001 0.000 2.928 50 I HA 0.282 4.452 4.170 0.000 0.000 0.266 50 I C 1.112 177.241 176.117 0.019 0.000 1.234 50 I CA 1.263 62.568 61.300 0.008 0.000 1.483 50 I CB -0.362 37.642 38.000 0.006 0.000 1.097 50 I HN 0.449 nan 8.210 nan 0.000 0.455 51 G N -0.967 107.851 108.800 0.030 0.000 2.351 51 G HA2 -0.011 3.949 3.960 0.000 0.000 0.279 51 G HA3 -0.011 3.949 3.960 0.000 0.000 0.279 51 G C -1.133 173.798 174.900 0.051 0.000 1.297 51 G CA -0.920 44.201 45.100 0.035 0.000 0.886 51 G HN -0.099 nan 8.290 nan 0.000 0.493 52 N N -0.301 118.426 118.700 0.045 0.000 2.374 52 N HA 0.275 5.015 4.740 0.000 0.000 0.241 52 N C 0.675 176.226 175.510 0.068 0.000 1.262 52 N CA 0.237 53.318 53.050 0.051 0.000 0.880 52 N CB 0.899 39.406 38.487 0.034 0.000 1.105 52 N HN 0.385 nan 8.380 nan 0.000 0.438 53 R N -0.144 120.399 120.500 0.071 0.000 2.531 53 R HA 0.330 4.670 4.340 0.000 0.000 0.316 53 R C 0.043 176.347 176.300 0.007 0.000 0.955 53 R CA -0.442 55.698 56.100 0.068 0.000 1.120 53 R CB -0.017 30.367 30.300 0.140 0.000 1.361 53 R HN 0.879 nan 8.270 nan 0.000 0.534 54 G N -0.476 108.325 108.800 0.003 0.000 2.465 54 G HA2 -0.168 3.792 3.960 0.000 0.000 0.681 54 G HA3 -0.168 3.792 3.960 0.000 0.000 0.681 54 G C 0.322 175.210 174.900 -0.019 0.000 1.340 54 G CA -0.314 44.778 45.100 -0.013 0.000 0.884 54 G HN -0.128 nan 8.290 nan 0.000 0.650 55 K N -0.122 120.269 120.400 -0.015 0.000 2.052 55 K HA -0.092 4.228 4.320 0.000 0.000 0.215 55 K C 1.455 178.045 176.600 -0.017 0.000 1.053 55 K CA 2.536 58.816 56.287 -0.012 0.000 0.934 55 K CB -0.436 32.058 32.500 -0.011 0.000 0.717 55 K HN 0.768 nan 8.250 nan 0.000 0.450 59 I N 0.826 121.384 120.570 -0.021 0.000 2.610 59 I HA 0.486 4.656 4.170 0.000 0.000 0.289 59 I C 0.210 176.325 176.117 -0.003 0.000 1.163 59 I CA -0.622 60.666 61.300 -0.020 0.000 1.044 59 I CB 2.087 40.074 38.000 -0.022 0.000 1.251 59 I HN 0.586 nan 8.210 nan 0.000 0.424 60 G N 4.760 113.556 108.800 -0.007 0.000 2.370 60 G HA2 0.470 4.430 3.960 0.000 0.000 0.272 60 G HA3 0.470 4.430 3.960 0.000 0.000 0.272 60 G C 0.704 175.604 174.900 -0.000 0.000 1.208 60 G CA -0.505 44.596 45.100 0.000 0.000 0.856 60 G HN 0.720 nan 8.290 nan 0.000 0.500 61 L N 1.989 123.216 121.223 0.007 0.000 2.191 61 L HA -0.083 4.257 4.340 0.000 0.000 0.212 61 L C 3.304 180.172 176.870 -0.003 0.000 1.103 61 L CA 1.650 56.492 54.840 0.003 0.000 0.769 61 L CB -0.596 41.468 42.059 0.008 0.000 0.908 61 L HN 0.765 nan 8.230 nan 0.000 0.438 62 E N 0.707 120.907 120.200 -0.001 0.000 2.086 62 E HA -0.325 4.025 4.350 0.000 0.000 0.200 62 E C 1.696 178.293 176.600 -0.006 0.000 1.012 62 E CA 1.997 58.396 56.400 -0.002 0.000 0.812 62 E CB -1.447 28.253 29.700 -0.001 0.000 0.743 62 E HN 0.719 nan 8.360 nan 0.000 0.453 63 D N -0.464 119.929 120.400 -0.012 0.000 2.336 63 D HA 0.489 5.129 4.640 0.000 0.000 0.228 63 D C 0.558 176.835 176.300 -0.038 0.000 1.120 63 D CA -0.006 53.983 54.000 -0.019 0.000 0.839 63 D CB -0.374 40.416 40.800 -0.016 0.000 0.932 63 D HN 0.537 nan 8.370 nan 0.000 0.509 64 I N 0.911 121.458 120.570 -0.039 0.000 2.315 64 I HA 0.203 4.373 4.170 0.000 0.000 0.291 64 I C 0.722 176.802 176.117 -0.063 0.000 1.006 64 I CA -0.461 60.797 61.300 -0.069 0.000 1.265 64 I CB 1.631 39.603 38.000 -0.047 0.000 1.387 64 I HN 0.045 nan 8.210 nan 0.000 0.475 65 N N 6.861 125.479 118.700 -0.138 0.000 2.092 65 N HA 0.020 4.760 4.740 0.000 0.000 0.189 65 N C -0.624 174.934 175.510 0.080 0.000 1.040 65 N CA 1.166 54.173 53.050 -0.071 0.000 0.845 65 N CB 0.096 38.471 38.487 -0.186 0.000 1.017 65 N HN 0.591 nan 8.380 nan 0.000 0.426 66 W N -0.392 120.935 121.300 0.045 0.000 3.213 66 W HA 0.598 5.258 4.660 0.000 0.000 0.318 66 W C -1.667 174.902 176.519 0.084 0.000 1.248 66 W CA -0.774 56.606 57.345 0.058 0.000 1.187 66 W CB 0.387 29.882 29.460 0.058 0.000 1.403 66 W HN -0.253 nan 8.180 nan 0.000 0.556 70 L N 0.000 121.090 121.223 -0.222 0.000 2.949 70 L HA 0.000 4.340 4.340 0.000 0.000 0.249 70 L CA 0.000 54.762 54.840 -0.131 0.000 0.813 70 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502