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_A 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 0.000 174.576 174.600 -0.040 0.000 1.055 5 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 5 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 6 L N 2.800 123.994 121.223 -0.047 0.000 2.123 6 L HA -0.129 4.211 4.340 -0.000 0.000 0.217 6 L C 2.232 179.026 176.870 -0.126 0.000 1.081 6 L CA 3.200 57.997 54.840 -0.072 0.000 0.772 6 L CB -1.309 40.712 42.059 -0.062 0.000 0.890 6 L HN 1.142 nan 8.230 nan 0.000 0.437 7 L N 0.255 121.404 121.223 -0.124 0.000 2.005 7 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 7 L C 2.864 179.600 176.870 -0.223 0.000 1.072 7 L CA 2.928 57.653 54.840 -0.192 0.000 0.744 7 L CB -1.244 40.731 42.059 -0.139 0.000 0.895 7 L HN 0.519 nan 8.230 nan 0.000 0.433 8 E N -0.089 120.056 120.200 -0.092 0.000 2.033 8 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 8 E C 2.257 178.842 176.600 -0.026 0.000 1.011 8 E CA 2.307 58.716 56.400 0.014 0.000 0.815 8 E CB -1.251 28.504 29.700 0.092 0.000 0.755 8 E HN 0.477 nan 8.360 nan 0.000 0.451 9 K N -0.435 119.944 120.400 -0.036 0.000 2.034 9 K HA -0.138 4.182 4.320 -0.000 0.000 0.214 9 K C 2.511 179.055 176.600 -0.093 0.000 1.051 9 K CA 1.411 57.680 56.287 -0.031 0.000 0.931 9 K CB -1.230 31.253 32.500 -0.029 0.000 0.715 9 K HN 0.443 nan 8.250 nan 0.000 0.446 10 V N 0.951 120.732 119.914 -0.221 0.000 2.626 10 V HA -0.111 4.009 4.120 -0.000 0.000 0.252 10 V C 2.190 177.923 176.094 -0.602 0.000 1.067 10 V CA 1.536 63.598 62.300 -0.397 0.000 1.081 10 V CB -0.598 30.884 31.823 -0.568 0.000 0.686 10 V HN 0.288 nan 8.190 nan 0.000 0.468 11 L N -0.483 120.393 121.223 -0.577 0.000 2.095 11 L HA -0.131 4.209 4.340 -0.000 0.000 0.204 11 L C 2.828 179.575 176.870 -0.206 0.000 1.080 11 L CA 1.149 55.539 54.840 -0.750 0.000 0.759 11 L CB -0.593 40.504 42.059 -1.604 0.000 0.914 11 L HN 0.197 nan 8.230 nan 0.000 0.439 12 K N 0.092 120.560 120.400 0.114 0.000 2.034 12 K HA -0.271 4.049 4.320 -0.000 0.000 0.214 12 K C 1.848 178.588 176.600 0.234 0.000 1.051 12 K CA 1.941 58.412 56.287 0.307 0.000 0.931 12 K CB -0.755 31.875 32.500 0.217 0.000 0.715 12 K HN 0.535 nan 8.250 nan 0.000 0.446 13 E N -1.477 118.825 120.200 0.170 0.000 2.160 13 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 13 E C 1.811 178.702 176.600 0.484 0.000 0.991 13 E CA 1.434 57.998 56.400 0.273 0.000 0.810 13 E CB -0.124 29.727 29.700 0.252 0.000 0.742 13 E HN 0.563 nan 8.360 nan 0.000 0.466 14 W N 1.344 122.722 121.300 0.129 0.000 3.211 14 W HA 0.207 4.867 4.660 -0.000 0.000 0.292 14 W C 0.588 177.297 176.519 0.316 0.000 1.268 14 W CA -0.674 56.798 57.345 0.211 0.000 1.702 14 W CB -0.029 29.470 29.460 0.065 0.000 1.092 14 W HN -0.198 nan 8.180 nan 0.000 0.643 15 K N 0.683 121.347 120.400 0.440 0.000 2.472 15 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 15 K C 1.245 177.902 176.600 0.095 0.000 1.028 15 K CA 1.477 57.938 56.287 0.290 0.000 1.045 15 K CB 0.157 32.834 32.500 0.295 0.000 0.902 15 K HN 0.235 nan 8.250 nan 0.000 0.478 16 G N 3.250 112.042 108.800 -0.013 0.000 2.339 16 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.209 16 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.209 16 G C -0.439 174.282 174.900 -0.298 0.000 1.015 16 G CA -0.237 44.719 45.100 -0.240 0.000 0.635 16 G HN 0.752 nan 8.290 nan 0.000 0.499 17 H N 0.867 119.980 119.070 0.073 0.000 2.483 17 H HA 0.643 5.199 4.556 0.000 0.000 0.338 17 H C 0.446 175.786 175.328 0.021 0.000 1.152 17 H CA -0.292 55.767 56.048 0.019 0.000 1.264 17 H CB 1.318 31.055 29.762 -0.041 0.000 1.510 17 H HN 0.276 nan 8.280 nan 0.000 0.530 18 K N 1.611 122.081 120.400 0.116 0.000 2.485 18 K HA 0.220 4.540 4.320 -0.000 0.000 0.277 18 K C -0.738 175.890 176.600 0.047 0.000 0.990 18 K CA -0.059 56.269 56.287 0.069 0.000 0.994 18 K CB 0.203 32.728 32.500 0.042 0.000 0.906 18 K HN 0.467 nan 8.250 nan 0.000 0.488 19 V N -0.197 119.764 119.914 0.077 0.000 3.012 19 V HA 0.765 4.885 4.120 -0.000 0.000 0.307 19 V C -1.042 175.132 176.094 0.134 0.000 1.166 19 V CA -1.045 61.311 62.300 0.094 0.000 0.974 19 V CB 1.584 33.527 31.823 0.199 0.000 1.040 19 V HN 0.843 nan 8.190 nan 0.000 0.428 20 A N 2.700 125.627 122.820 0.178 0.000 2.306 20 A HA 0.926 5.246 4.320 -0.000 0.000 0.314 20 A C -0.486 177.237 177.584 0.232 0.000 1.164 20 A CA -0.663 51.509 52.037 0.224 0.000 0.822 20 A CB 1.425 20.608 19.000 0.305 0.000 1.130 20 A HN 1.635 nan 8.150 nan 0.000 0.496 21 V N 1.305 121.264 119.914 0.076 0.000 2.638 21 V HA 0.550 4.670 4.120 -0.000 0.000 0.306 21 V C 0.144 176.024 176.094 -0.357 0.000 1.052 21 V CA -0.557 61.683 62.300 -0.101 0.000 0.885 21 V CB 1.872 33.688 31.823 -0.011 0.000 0.999 21 V HN 0.917 nan 8.190 nan 0.000 0.424 22 S N 3.172 118.371 115.700 -0.835 0.000 2.429 22 S HA 0.806 5.276 4.470 -0.000 0.000 0.302 22 S C -0.474 173.855 174.600 -0.451 0.000 1.115 22 S CA -0.281 57.431 58.200 -0.814 0.000 1.095 22 S CB 0.820 63.092 63.200 -1.546 0.000 0.987 22 S HN 1.169 nan 8.310 nan 0.000 0.474 23 V N 3.555 123.334 119.914 -0.224 0.000 2.448 23 V HA 0.855 4.975 4.120 -0.000 0.000 0.295 23 V C 0.854 176.897 176.094 -0.086 0.000 1.025 23 V CA 0.004 62.234 62.300 -0.117 0.000 0.859 23 V CB 0.664 32.469 31.823 -0.031 0.000 0.988 23 V HN 1.477 nan 8.190 nan 0.000 0.431 30 T N 0.682 115.386 114.554 0.250 0.000 2.900 30 T HA 0.914 5.264 4.350 -0.000 0.000 0.303 30 T C -0.586 174.189 174.700 0.125 0.000 1.142 30 T CA 0.006 62.201 62.100 0.159 0.000 1.007 30 T CB 1.983 70.924 68.868 0.121 0.000 1.156 30 T HN 1.388 nan 8.240 nan 0.000 0.490 31 G N 1.007 109.866 108.800 0.098 0.000 2.349 31 G HA2 0.442 4.402 3.960 -0.000 0.000 0.294 31 G HA3 0.442 4.402 3.960 -0.000 0.000 0.294 31 G C -1.092 173.853 174.900 0.074 0.000 1.380 31 G CA -0.624 44.519 45.100 0.071 0.000 0.811 31 G HN 0.746 nan 8.290 nan 0.000 0.519 32 T N 1.161 115.750 114.554 0.059 0.000 2.814 32 T HA 0.306 4.656 4.350 -0.000 0.000 0.297 32 T C 0.506 175.258 174.700 0.086 0.000 0.956 32 T CA -0.080 62.059 62.100 0.065 0.000 1.123 32 T CB 1.135 70.025 68.868 0.036 0.000 0.902 32 T HN 0.659 nan 8.240 nan 0.000 0.528 33 L N 4.443 125.743 121.223 0.128 0.000 2.574 33 L HA 0.142 4.482 4.340 -0.000 0.000 0.281 33 L C 1.463 178.420 176.870 0.144 0.000 1.212 33 L CA 0.304 55.242 54.840 0.164 0.000 1.082 33 L CB -0.810 41.393 42.059 0.240 0.000 1.362 33 L HN 0.776 nan 8.230 nan 0.000 0.451 34 E N 1.894 122.156 120.200 0.104 0.000 2.031 34 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 34 E C 0.036 176.693 176.600 0.094 0.000 0.994 34 E CA 1.397 57.842 56.400 0.075 0.000 0.800 34 E CB 0.352 30.077 29.700 0.042 0.000 0.752 34 E HN 0.793 nan 8.360 nan 0.000 0.447 35 D N -2.776 117.697 120.400 0.122 0.000 2.713 35 D HA 0.340 4.980 4.640 -0.000 0.000 0.306 35 D C -1.608 174.818 176.300 0.209 0.000 1.299 35 D CA -0.305 53.757 54.000 0.103 0.000 0.823 35 D CB 1.215 41.996 40.800 -0.031 0.000 1.353 35 D HN 0.090 nan 8.370 nan 0.000 0.447 36 F N -0.783 119.174 119.950 0.012 0.000 2.807 36 F HA 0.671 5.198 4.527 0.000 0.000 0.316 36 F C -1.658 174.140 175.800 -0.003 0.000 1.162 36 F CA -0.835 57.167 58.000 0.005 0.000 0.910 36 F CB 1.098 40.102 39.000 0.006 0.000 1.314 36 F HN 0.274 nan 8.300 nan 0.000 0.454 37 D N -0.397 120.138 120.400 0.225 0.000 3.103 37 D HA 0.324 4.964 4.640 -0.000 0.000 0.337 37 D C 0.609 177.020 176.300 0.185 0.000 1.356 37 D CA 0.221 54.305 54.000 0.140 0.000 0.951 37 D CB 0.375 41.170 40.800 -0.008 0.000 1.438 37 D HN 0.817 nan 8.370 nan 0.000 0.562 38 E N -0.744 119.514 120.200 0.096 0.000 2.153 38 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 38 E C 1.855 178.485 176.600 0.050 0.000 0.988 38 E CA 2.699 59.141 56.400 0.069 0.000 0.811 38 E CB -1.166 28.558 29.700 0.039 0.000 0.746 38 E HN 0.662 nan 8.360 nan 0.000 0.466 39 E N -0.463 119.763 120.200 0.045 0.000 2.162 39 E HA 0.439 4.789 4.350 -0.000 0.000 0.193 39 E C 1.356 177.977 176.600 0.036 0.000 0.953 39 E CA 0.985 57.403 56.400 0.030 0.000 0.849 39 E CB -0.002 29.709 29.700 0.018 0.000 0.810 39 E HN 1.024 nan 8.360 nan 0.000 0.470 40 V N -2.228 117.718 119.914 0.053 0.000 3.160 40 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 40 V C -0.303 175.850 176.094 0.098 0.000 1.181 40 V CA -0.804 61.528 62.300 0.054 0.000 1.047 40 V CB 1.797 33.639 31.823 0.032 0.000 1.068 40 V HN 0.802 nan 8.190 nan 0.000 0.441 41 I N 0.237 120.857 120.570 0.083 0.000 2.647 41 I HA 0.801 4.971 4.170 -0.000 0.000 0.295 41 I C -1.504 174.660 176.117 0.078 0.000 1.078 41 I CA -1.017 60.355 61.300 0.121 0.000 1.048 41 I CB 2.034 40.103 38.000 0.116 0.000 1.239 41 I HN 0.710 nan 8.210 nan 0.000 0.421 42 L N 6.512 127.790 121.223 0.092 0.000 2.287 42 L HA 0.619 4.959 4.340 -0.000 0.000 0.287 42 L C -1.307 175.598 176.870 0.060 0.000 1.022 42 L CA -0.342 54.529 54.840 0.052 0.000 0.814 42 L CB 1.232 43.314 42.059 0.038 0.000 1.217 42 L HN 0.624 nan 8.230 nan 0.000 0.420 43 L N 5.023 126.264 121.223 0.031 0.000 2.334 43 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 43 L C -0.122 176.754 176.870 0.011 0.000 1.036 43 L CA -0.109 54.749 54.840 0.030 0.000 0.807 43 L CB 1.487 43.555 42.059 0.015 0.000 1.231 43 L HN 0.635 nan 8.230 nan 0.000 0.438 44 K N 1.788 122.199 120.400 0.019 0.000 2.259 44 K HA 0.342 4.662 4.320 -0.000 0.000 0.252 44 K C -1.249 175.357 176.600 0.010 0.000 0.936 44 K CA -0.493 55.799 56.287 0.009 0.000 0.810 44 K CB 1.089 33.597 32.500 0.014 0.000 1.143 44 K HN 0.619 nan 8.250 nan 0.000 0.427 45 D N 1.484 121.885 120.400 0.002 0.000 3.278 45 D HA -0.133 4.507 4.640 -0.000 0.000 0.233 45 D C -0.846 175.464 176.300 0.016 0.000 1.149 45 D CA 0.592 54.596 54.000 0.008 0.000 0.957 45 D CB -0.879 39.928 40.800 0.013 0.000 0.913 45 D HN 0.169 nan 8.370 nan 0.000 0.409 46 V N 0.603 120.520 119.914 0.005 0.000 2.439 46 V HA 0.736 4.856 4.120 -0.000 0.000 0.282 46 V C 1.128 177.256 176.094 0.056 0.000 1.039 46 V CA -0.541 61.768 62.300 0.014 0.000 0.913 46 V CB 1.521 33.306 31.823 -0.063 0.000 0.983 46 V HN 0.418 nan 8.190 nan 0.000 0.460 47 V N 3.570 123.548 119.914 0.107 0.000 2.960 47 V HA 0.902 5.022 4.120 -0.000 0.000 0.315 47 V C -0.593 175.619 176.094 0.197 0.000 1.087 47 V CA -0.715 61.660 62.300 0.124 0.000 0.982 47 V CB 2.085 33.957 31.823 0.082 0.000 1.039 47 V HN 0.804 nan 8.190 nan 0.000 0.437 48 D N 1.472 121.963 120.400 0.151 0.000 2.523 48 D HA 0.554 5.194 4.640 -0.000 0.000 0.236 48 D C 0.903 177.229 176.300 0.042 0.000 1.094 48 D CA 0.309 54.373 54.000 0.106 0.000 0.942 48 D CB 2.466 43.353 40.800 0.145 0.000 1.447 48 D HN 0.914 nan 8.370 nan 0.000 0.479 49 V N 1.901 121.814 119.914 -0.001 0.000 2.660 49 V HA -0.176 3.944 4.120 -0.000 0.000 0.257 49 V C 2.036 178.135 176.094 0.008 0.000 1.088 49 V CA 1.995 64.295 62.300 0.000 0.000 1.106 49 V CB -0.627 31.185 31.823 -0.018 0.000 0.686 49 V HN 0.520 nan 8.190 nan 0.000 0.481 50 I N -0.813 119.766 120.570 0.014 0.000 3.265 50 I HA 0.551 4.721 4.170 -0.000 0.000 0.282 50 I C 1.214 177.348 176.117 0.028 0.000 1.207 50 I CA 1.014 62.325 61.300 0.018 0.000 1.449 50 I CB 0.508 38.518 38.000 0.016 0.000 1.121 50 I HN 0.513 nan 8.210 nan 0.000 0.442 51 G N -0.541 108.284 108.800 0.042 0.000 2.404 51 G HA2 0.028 3.988 3.960 -0.000 0.000 0.253 51 G HA3 0.028 3.988 3.960 -0.000 0.000 0.253 51 G C -1.292 173.643 174.900 0.060 0.000 1.253 51 G CA -0.835 44.292 45.100 0.044 0.000 0.917 51 G HN -0.082 nan 8.290 nan 0.000 0.480 52 N N 0.174 118.903 118.700 0.048 0.000 2.381 52 N HA 0.333 5.073 4.740 -0.000 0.000 0.241 52 N C 0.762 176.308 175.510 0.061 0.000 1.279 52 N CA 0.182 53.261 53.050 0.048 0.000 0.896 52 N CB 1.132 39.637 38.487 0.029 0.000 1.118 52 N HN 0.412 nan 8.380 nan 0.000 0.438 53 R N -0.399 120.132 120.500 0.051 0.000 2.561 53 R HA 0.330 4.670 4.340 -0.000 0.000 0.213 53 R C 0.302 176.590 176.300 -0.020 0.000 0.885 53 R CA 0.026 56.148 56.100 0.038 0.000 1.002 53 R CB 0.241 30.590 30.300 0.082 0.000 1.432 53 R HN 0.722 nan 8.270 nan 0.000 0.651 54 G N -0.487 108.295 108.800 -0.031 0.000 2.596 54 G HA2 0.171 4.131 3.960 -0.000 0.000 0.296 54 G HA3 0.171 4.131 3.960 -0.000 0.000 0.296 54 G C 0.061 174.941 174.900 -0.034 0.000 1.513 54 G CA -0.492 44.582 45.100 -0.044 0.000 0.851 54 G HN -0.167 nan 8.290 nan 0.000 0.548 55 K N -0.125 120.260 120.400 -0.026 0.000 2.089 55 K HA -0.027 4.293 4.320 -0.000 0.000 0.210 55 K C 1.234 177.820 176.600 -0.024 0.000 1.048 55 K CA 2.120 58.395 56.287 -0.019 0.000 0.926 55 K CB -0.377 32.114 32.500 -0.016 0.000 0.714 55 K HN 0.725 nan 8.250 nan 0.000 0.448 59 I N 1.110 121.674 120.570 -0.010 0.000 2.644 59 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 59 I C 0.195 176.314 176.117 0.003 0.000 1.180 59 I CA -0.627 60.668 61.300 -0.009 0.000 1.040 59 I CB 2.131 40.125 38.000 -0.010 0.000 1.255 59 I HN 0.577 nan 8.210 nan 0.000 0.422 60 G N 4.279 113.078 108.800 -0.001 0.000 2.395 60 G HA2 0.490 4.450 3.960 -0.000 0.000 0.283 60 G HA3 0.490 4.450 3.960 -0.000 0.000 0.283 60 G C 0.700 175.601 174.900 0.001 0.000 1.178 60 G CA -0.520 44.582 45.100 0.003 0.000 0.837 60 G HN 0.700 nan 8.290 nan 0.000 0.518 61 L N 1.798 123.025 121.223 0.006 0.000 2.083 61 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 61 L C 3.369 180.236 176.870 -0.006 0.000 1.083 61 L CA 1.801 56.640 54.840 -0.000 0.000 0.752 61 L CB -0.669 41.393 42.059 0.004 0.000 0.899 61 L HN 0.774 nan 8.230 nan 0.000 0.433 62 E N 0.643 120.841 120.200 -0.003 0.000 2.136 62 E HA -0.333 4.017 4.350 -0.000 0.000 0.202 62 E C 1.581 178.176 176.600 -0.009 0.000 1.019 62 E CA 2.088 58.485 56.400 -0.004 0.000 0.819 62 E CB -1.422 28.277 29.700 -0.002 0.000 0.739 62 E HN 0.730 nan 8.360 nan 0.000 0.458 63 D N -0.526 119.866 120.400 -0.013 0.000 2.427 63 D HA 0.533 5.173 4.640 -0.000 0.000 0.224 63 D C 0.395 176.671 176.300 -0.040 0.000 1.157 63 D CA -0.176 53.812 54.000 -0.021 0.000 0.828 63 D CB -0.318 40.472 40.800 -0.016 0.000 0.974 63 D HN 0.531 nan 8.370 nan 0.000 0.498 64 I N 0.515 121.060 120.570 -0.042 0.000 2.359 64 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 64 I C 0.818 176.892 176.117 -0.072 0.000 0.987 64 I CA -0.528 60.727 61.300 -0.075 0.000 1.225 64 I CB 1.829 39.797 38.000 -0.054 0.000 1.366 64 I HN 0.019 nan 8.210 nan 0.000 0.466 65 N N 6.072 124.680 118.700 -0.153 0.000 2.124 65 N HA 0.069 4.809 4.740 -0.000 0.000 0.188 65 N C -0.769 174.776 175.510 0.059 0.000 1.045 65 N CA 1.065 54.057 53.050 -0.096 0.000 0.846 65 N CB 0.153 38.499 38.487 -0.235 0.000 1.020 65 N HN 0.592 nan 8.380 nan 0.000 0.432 66 W N -0.191 121.130 121.300 0.034 0.000 3.296 66 W HA 0.579 5.239 4.660 -0.000 0.000 0.314 66 W C -1.708 174.854 176.519 0.071 0.000 1.238 66 W CA -0.766 56.605 57.345 0.043 0.000 1.193 66 W CB 0.347 29.835 29.460 0.048 0.000 1.383 66 W HN -0.248 nan 8.180 nan 0.000 0.545 70 L N 0.000 121.066 121.223 -0.262 0.000 2.949 70 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 70 L CA 0.000 54.747 54.840 -0.155 0.000 0.813 70 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 70 L HN 0.000 nan 8.230 nan 0.000 0.502