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 2dys_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 T N 3.773 118.328 114.554 0.001 0.000 2.885 2 T HA 0.969 5.319 4.350 -0.000 0.000 0.285 2 T C -0.557 174.143 174.700 0.001 0.000 1.019 2 T CA -0.165 61.936 62.100 0.001 0.000 1.010 2 T CB 1.978 70.847 68.868 0.001 0.000 1.022 2 T HN 1.027 nan 8.240 nan 0.000 0.466 3 A N 2.171 124.991 122.820 0.001 0.000 2.594 3 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 3 A C -0.641 176.944 177.584 0.001 0.000 1.105 3 A CA -1.194 50.843 52.037 0.001 0.000 0.694 3 A CB 1.310 20.311 19.000 0.001 0.000 1.291 3 A HN 0.880 nan 8.150 nan 0.000 0.410 4 K N 0.580 120.980 120.400 0.001 0.000 2.107 4 K HA 0.492 4.812 4.320 -0.000 0.000 0.251 4 K C -2.296 174.304 176.600 0.000 0.000 1.012 4 K CA -1.259 55.028 56.287 0.001 0.000 0.920 4 K CB -0.022 32.478 32.500 0.001 0.000 1.033 4 K HN 0.473 nan 8.250 nan 0.000 0.478 5 P HA 0.018 nan 4.420 nan 0.000 0.269 5 P C -1.113 176.187 177.300 -0.000 0.000 1.215 5 P CA -0.300 62.799 63.100 -0.001 0.000 0.780 5 P CB 0.424 32.123 31.700 -0.001 0.000 0.898 6 A N 2.417 125.237 122.820 -0.001 0.000 2.566 6 A HA -0.071 4.249 4.320 -0.000 0.000 0.245 6 A C 1.381 178.965 177.584 -0.000 0.000 1.056 6 A CA 0.334 52.371 52.037 -0.000 0.000 0.757 6 A CB -0.224 18.775 19.000 -0.001 0.000 0.979 6 A HN 0.550 nan 8.150 nan 0.000 0.508 7 K N 0.836 121.236 120.400 0.000 0.000 2.097 7 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 7 K C 0.528 177.127 176.600 -0.000 0.000 1.050 7 K CA 1.758 58.045 56.287 0.000 0.000 0.938 7 K CB -0.032 32.469 32.500 0.001 0.000 0.718 7 K HN 0.911 nan 8.250 nan 0.000 0.442 8 T N 0.060 114.614 114.554 -0.000 0.000 3.410 8 T HA 0.319 4.669 4.350 -0.000 0.000 0.328 8 T C -2.782 171.917 174.700 -0.001 0.000 1.567 8 T CA -1.885 60.214 62.100 -0.001 0.000 1.626 8 T CB 0.950 69.818 68.868 0.000 0.000 0.939 8 T HN -0.188 nan 8.240 nan 0.000 0.656 9 P HA 0.130 nan 4.420 nan 0.000 0.263 9 P C -0.225 177.072 177.300 -0.004 0.000 1.168 9 P CA 0.243 63.341 63.100 -0.003 0.000 0.759 9 P CB 0.284 31.982 31.700 -0.004 0.000 0.782 10 T N 1.782 116.333 114.554 -0.005 0.000 2.853 10 T HA 0.314 4.664 4.350 -0.000 0.000 0.317 10 T C 0.405 175.099 174.700 -0.010 0.000 1.059 10 T CA -0.657 61.439 62.100 -0.007 0.000 0.954 10 T CB 0.072 68.936 68.868 -0.007 0.000 0.994 10 T HN 0.458 nan 8.240 nan 0.000 0.479 11 S N 3.838 119.532 115.700 -0.011 0.000 2.580 11 S HA 0.155 4.625 4.470 -0.000 0.000 0.266 11 S C -1.662 172.928 174.600 -0.017 0.000 1.354 11 S CA -0.948 57.244 58.200 -0.012 0.000 1.008 11 S CB 0.559 63.753 63.200 -0.011 0.000 0.898 11 S HN 0.239 nan 8.310 nan 0.000 0.555 12 P HA -0.105 nan 4.420 nan 0.000 0.216 12 P C 1.598 178.881 177.300 -0.028 0.000 1.150 12 P CA 1.037 64.123 63.100 -0.024 0.000 0.837 12 P CB 0.081 31.768 31.700 -0.022 0.000 0.786 13 K N 0.260 120.646 120.400 -0.023 0.000 2.026 13 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 13 K C 1.924 178.509 176.600 -0.025 0.000 1.048 13 K CA 1.609 57.883 56.287 -0.023 0.000 0.929 13 K CB -0.430 32.059 32.500 -0.017 0.000 0.713 13 K HN 0.213 nan 8.250 nan 0.000 0.439 14 E N 0.409 120.597 120.200 -0.020 0.000 2.085 14 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 14 E C 2.186 178.772 176.600 -0.025 0.000 0.994 14 E CA 1.251 57.640 56.400 -0.018 0.000 0.801 14 E CB -0.035 29.657 29.700 -0.013 0.000 0.743 14 E HN 0.407 nan 8.360 nan 0.000 0.453 15 Q N 0.030 119.812 119.800 -0.030 0.000 2.170 15 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 15 Q C 2.179 178.141 176.000 -0.063 0.000 0.976 15 Q CA 1.126 56.904 55.803 -0.041 0.000 0.858 15 Q CB -0.105 28.609 28.738 -0.041 0.000 0.907 15 Q HN 0.222 nan 8.270 nan 0.000 0.433 16 A N 0.860 123.643 122.820 -0.062 0.000 1.930 16 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 16 A C 2.001 179.541 177.584 -0.074 0.000 1.175 16 A CA 0.958 52.947 52.037 -0.080 0.000 0.627 16 A CB -0.471 18.492 19.000 -0.062 0.000 0.815 16 A HN 0.280 nan 8.150 nan 0.000 0.443 17 I N -0.456 120.085 120.570 -0.047 0.000 2.202 17 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 17 I C 2.740 178.841 176.117 -0.027 0.000 1.091 17 I CA 1.139 62.420 61.300 -0.031 0.000 1.368 17 I CB -0.754 37.235 38.000 -0.018 0.000 1.058 17 I HN 0.370 nan 8.210 nan 0.000 0.410 18 G N 1.129 109.913 108.800 -0.027 0.000 2.418 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 18 G C 1.647 176.532 174.900 -0.025 0.000 1.158 18 G CA 0.530 45.623 45.100 -0.011 0.000 0.771 18 G HN 0.190 nan 8.290 nan 0.000 0.545 19 L N 1.238 122.406 121.223 -0.091 0.000 1.989 19 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 19 L C 3.015 179.751 176.870 -0.223 0.000 1.071 19 L CA 2.376 57.091 54.840 -0.208 0.000 0.749 19 L CB -0.821 41.045 42.059 -0.322 0.000 0.890 19 L HN 0.191 nan 8.230 nan 0.000 0.431 20 S N -1.333 114.270 115.700 -0.162 0.000 2.370 20 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 20 S C 1.998 176.622 174.600 0.041 0.000 1.033 20 S CA 1.388 59.544 58.200 -0.075 0.000 1.011 20 S CB -0.436 62.731 63.200 -0.054 0.000 0.852 20 S HN 0.324 nan 8.310 nan 0.000 0.457 21 V N 1.608 121.546 119.914 0.040 0.000 2.295 21 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 21 V C 2.527 178.709 176.094 0.148 0.000 1.049 21 V CA 2.092 64.439 62.300 0.078 0.000 1.024 21 V CB -1.212 30.644 31.823 0.054 0.000 0.648 21 V HN 0.516 nan 8.190 nan 0.000 0.447 22 T N -0.163 114.491 114.554 0.166 0.000 2.652 22 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 22 T C 1.706 176.635 174.700 0.382 0.000 1.039 22 T CA 1.960 64.220 62.100 0.266 0.000 1.153 22 T CB -0.494 68.505 68.868 0.219 0.000 0.863 22 T HN 0.404 nan 8.240 nan 0.000 0.428 23 F N 0.896 120.859 119.950 0.021 0.000 2.126 23 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 23 F C 2.264 178.129 175.800 0.108 0.000 1.096 23 F CA 0.662 58.664 58.000 0.004 0.000 1.255 23 F CB -0.348 38.639 39.000 -0.023 0.000 0.997 23 F HN 0.086 nan 8.300 nan 0.000 0.479 24 L N -0.280 121.116 121.223 0.289 0.000 2.093 24 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 24 L C 2.648 179.631 176.870 0.189 0.000 1.085 24 L CA 1.431 56.388 54.840 0.195 0.000 0.755 24 L CB -0.876 41.263 42.059 0.132 0.000 0.904 24 L HN 0.206 nan 8.230 nan 0.000 0.435 25 S N -0.418 115.417 115.700 0.225 0.000 2.419 25 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 25 S C 1.747 176.431 174.600 0.141 0.000 1.016 25 S CA 0.995 59.294 58.200 0.165 0.000 0.974 25 S CB -0.515 62.779 63.200 0.157 0.000 0.786 25 S HN 0.272 nan 8.310 nan 0.000 0.492 26 F N 1.420 121.388 119.950 0.029 0.000 2.220 26 F HA 0.389 4.916 4.527 0.000 0.000 0.290 26 F C 2.198 178.005 175.800 0.012 0.000 1.080 26 F CA 0.309 58.310 58.000 0.002 0.000 1.318 26 F CB -0.511 38.458 39.000 -0.051 0.000 1.063 26 F HN 0.122 nan 8.300 nan 0.000 0.498 27 L N -0.576 120.786 121.223 0.233 0.000 2.093 27 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 27 L C 2.302 179.251 176.870 0.131 0.000 1.085 27 L CA 0.959 55.887 54.840 0.146 0.000 0.755 27 L CB -0.762 41.366 42.059 0.116 0.000 0.904 27 L HN 0.165 nan 8.230 nan 0.000 0.435 28 L N -0.280 121.017 121.223 0.124 0.000 1.988 28 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 28 L C 0.118 177.078 176.870 0.150 0.000 1.071 28 L CA 1.512 56.421 54.840 0.116 0.000 0.744 28 L CB -1.964 40.142 42.059 0.077 0.000 0.893 28 L HN 0.191 nan 8.230 nan 0.000 0.433 29 P HA -0.205 nan 4.420 nan 0.000 0.214 29 P C 1.528 178.970 177.300 0.237 0.000 1.163 29 P CA 1.950 65.131 63.100 0.135 0.000 0.889 29 P CB -0.046 31.684 31.700 0.049 0.000 0.790 30 A N -0.248 122.673 122.820 0.169 0.000 1.883 30 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 30 A C 2.535 180.242 177.584 0.206 0.000 1.186 30 A CA 2.302 54.440 52.037 0.168 0.000 0.624 30 A CB -1.963 17.108 19.000 0.119 0.000 0.822 30 A HN 0.291 nan 8.150 nan 0.000 0.444 31 G N -1.918 107.002 108.800 0.199 0.000 2.442 31 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 31 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 31 G C 1.393 176.464 174.900 0.284 0.000 1.141 31 G CA 1.108 46.325 45.100 0.195 0.000 0.763 31 G HN 0.698 nan 8.290 nan 0.000 0.554 32 W N 0.970 122.366 121.300 0.160 0.000 2.355 32 W HA -0.103 4.557 4.660 -0.000 0.000 0.309 32 W C 2.509 179.265 176.519 0.395 0.000 1.206 32 W CA 1.873 59.377 57.345 0.265 0.000 1.284 32 W CB -0.384 29.182 29.460 0.177 0.000 1.145 32 W HN 0.037 nan 8.180 nan 0.000 0.502 33 V N 0.663 120.838 119.914 0.435 0.000 2.261 33 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 33 V C 2.281 178.481 176.094 0.177 0.000 1.047 33 V CA 1.793 64.281 62.300 0.313 0.000 1.015 33 V CB -1.262 30.767 31.823 0.343 0.000 0.642 33 V HN 0.128 nan 8.190 nan 0.000 0.446 34 L N -1.002 120.316 121.223 0.159 0.000 2.079 34 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 34 L C 2.267 179.136 176.870 -0.001 0.000 1.081 34 L CA 1.937 56.826 54.840 0.081 0.000 0.752 34 L CB -1.173 40.943 42.059 0.095 0.000 0.896 34 L HN 0.497 nan 8.230 nan 0.000 0.433 35 Y N 0.038 120.263 120.300 -0.125 0.000 2.145 35 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 35 Y C 2.229 177.838 175.900 -0.486 0.000 1.145 35 Y CA 1.899 59.837 58.100 -0.271 0.000 1.148 35 Y CB -0.374 37.918 38.460 -0.280 0.000 0.981 35 Y HN 0.353 nan 8.280 nan 0.000 0.507 36 H N -0.044 118.684 119.070 -0.571 0.000 2.536 36 H HA 0.108 4.664 4.556 -0.000 0.000 0.276 36 H C 1.989 176.660 175.328 -1.094 0.000 1.019 36 H CA 0.296 55.786 56.048 -0.930 0.000 1.159 36 H CB -0.246 28.785 29.762 -1.218 0.000 1.373 36 H HN 0.362 nan 8.280 nan 0.000 0.584 37 L N -0.002 120.902 121.223 -0.532 0.000 2.081 37 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 37 L C 1.551 178.268 176.870 -0.254 0.000 1.080 37 L CA 1.519 56.191 54.840 -0.280 0.000 0.754 37 L CB 0.003 41.998 42.059 -0.107 0.000 0.893 37 L HN 0.338 nan 8.230 nan 0.000 0.433 38 D N -0.658 119.559 120.400 -0.305 0.000 2.234 38 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 38 D C 1.722 177.900 176.300 -0.205 0.000 0.962 38 D CA 0.632 54.504 54.000 -0.214 0.000 0.855 38 D CB 0.010 40.683 40.800 -0.213 0.000 0.951 38 D HN 0.263 nan 8.370 nan 0.000 0.500 39 N N -1.032 117.471 118.700 -0.328 0.000 2.459 39 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 39 N C 1.055 176.511 175.510 -0.089 0.000 1.046 39 N CA 0.673 53.579 53.050 -0.241 0.000 0.904 39 N CB -0.076 38.233 38.487 -0.296 0.000 0.964 39 N HN 0.450 nan 8.380 nan 0.000 0.444 40 Y N 0.602 120.865 120.300 -0.062 0.000 2.266 40 Y HA 0.152 4.702 4.550 -0.000 0.000 0.294 40 Y C 2.016 177.894 175.900 -0.037 0.000 1.127 40 Y CA -0.086 57.986 58.100 -0.047 0.000 1.140 40 Y CB 0.091 38.520 38.460 -0.051 0.000 1.071 40 Y HN -0.152 nan 8.280 nan 0.000 0.525 41 K N 0.603 121.072 120.400 0.115 0.000 2.077 41 K HA -0.230 4.090 4.320 -0.000 0.000 0.213 41 K C 0.668 177.287 176.600 0.032 0.000 1.051 41 K CA 1.603 57.920 56.287 0.051 0.000 0.929 41 K CB -0.102 32.403 32.500 0.008 0.000 0.715 41 K HN -0.147 nan 8.250 nan 0.000 0.451 42 K N 0.797 121.207 120.400 0.016 0.000 2.579 42 K HA 0.279 4.599 4.320 -0.000 0.000 0.225 42 K C -1.652 174.958 176.600 0.017 0.000 0.992 42 K CA -0.223 56.071 56.287 0.010 0.000 1.018 42 K CB 1.359 33.855 32.500 -0.006 0.000 1.249 42 K HN 0.008 nan 8.250 nan 0.000 0.489 43 S N 0.000 115.720 115.700 0.033 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.224 58.200 0.039 0.000 1.107 43 S CB 0.000 63.240 63.200 0.066 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517