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 2dyr_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 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.957 118.512 114.554 0.002 0.000 2.895 2 T HA 0.959 5.309 4.350 -0.000 0.000 0.283 2 T C -0.483 174.218 174.700 0.002 0.000 1.014 2 T CA -0.107 61.994 62.100 0.002 0.000 1.037 2 T CB 1.914 70.783 68.868 0.002 0.000 1.006 2 T HN 0.995 nan 8.240 nan 0.000 0.468 3 A N 2.325 125.147 122.820 0.002 0.000 2.594 3 A HA 0.744 5.064 4.320 -0.000 0.000 0.291 3 A C -0.539 177.046 177.584 0.002 0.000 1.105 3 A CA -1.198 50.840 52.037 0.002 0.000 0.694 3 A CB 1.305 20.307 19.000 0.003 0.000 1.291 3 A HN 0.885 nan 8.150 nan 0.000 0.410 4 K N 0.609 121.010 120.400 0.002 0.000 2.138 4 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 4 K C -2.292 174.309 176.600 0.001 0.000 1.015 4 K CA -1.195 55.093 56.287 0.001 0.000 0.917 4 K CB -0.127 32.374 32.500 0.001 0.000 1.021 4 K HN 0.462 nan 8.250 nan 0.000 0.485 5 P HA 0.027 nan 4.420 nan 0.000 0.269 5 P C -1.026 176.275 177.300 0.001 0.000 1.215 5 P CA -0.279 62.821 63.100 0.001 0.000 0.780 5 P CB 0.437 32.137 31.700 0.000 0.000 0.898 6 A N 2.373 125.194 122.820 0.001 0.000 2.565 6 A HA -0.059 4.261 4.320 -0.000 0.000 0.237 6 A C 1.301 178.886 177.584 0.001 0.000 1.053 6 A CA 0.366 52.404 52.037 0.001 0.000 0.755 6 A CB -0.124 18.877 19.000 0.001 0.000 0.980 6 A HN 0.562 nan 8.150 nan 0.000 0.506 7 K N 0.450 120.851 120.400 0.002 0.000 2.155 7 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 7 K C 0.368 176.969 176.600 0.001 0.000 1.052 7 K CA 1.640 57.928 56.287 0.001 0.000 0.948 7 K CB 0.052 32.553 32.500 0.002 0.000 0.728 7 K HN 0.905 nan 8.250 nan 0.000 0.448 8 T N 0.084 114.638 114.554 0.001 0.000 3.305 8 T HA 0.314 4.664 4.350 -0.000 0.000 0.348 8 T C -2.785 171.915 174.700 0.001 0.000 1.394 8 T CA -1.839 60.261 62.100 0.001 0.000 1.549 8 T CB 0.928 69.797 68.868 0.002 0.000 0.962 8 T HN -0.196 nan 8.240 nan 0.000 0.609 9 P HA 0.155 nan 4.420 nan 0.000 0.263 9 P C -0.241 177.058 177.300 -0.002 0.000 1.175 9 P CA 0.211 63.311 63.100 -0.001 0.000 0.761 9 P CB 0.319 32.018 31.700 -0.002 0.000 0.794 10 T N 1.687 116.240 114.554 -0.002 0.000 2.853 10 T HA 0.330 4.680 4.350 -0.000 0.000 0.317 10 T C 0.371 175.067 174.700 -0.006 0.000 1.059 10 T CA -0.648 61.450 62.100 -0.004 0.000 0.954 10 T CB 0.155 69.022 68.868 -0.003 0.000 0.994 10 T HN 0.455 nan 8.240 nan 0.000 0.479 11 S N 3.788 119.484 115.700 -0.007 0.000 2.589 11 S HA 0.222 4.692 4.470 -0.000 0.000 0.265 11 S C -1.668 172.924 174.600 -0.013 0.000 1.342 11 S CA -1.051 57.144 58.200 -0.009 0.000 1.005 11 S CB 0.609 63.804 63.200 -0.009 0.000 0.909 11 S HN 0.220 nan 8.310 nan 0.000 0.555 12 P HA -0.121 nan 4.420 nan 0.000 0.216 12 P C 1.568 178.854 177.300 -0.024 0.000 1.150 12 P CA 1.145 64.233 63.100 -0.020 0.000 0.843 12 P CB 0.082 31.771 31.700 -0.019 0.000 0.787 13 K N 0.112 120.501 120.400 -0.019 0.000 2.025 13 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 13 K C 1.912 178.500 176.600 -0.020 0.000 1.049 13 K CA 1.515 57.790 56.287 -0.020 0.000 0.933 13 K CB -0.335 32.157 32.500 -0.014 0.000 0.714 13 K HN 0.220 nan 8.250 nan 0.000 0.438 14 E N 0.390 120.580 120.200 -0.016 0.000 2.077 14 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 14 E C 2.189 178.778 176.600 -0.019 0.000 0.989 14 E CA 1.125 57.517 56.400 -0.014 0.000 0.800 14 E CB -0.004 29.691 29.700 -0.009 0.000 0.746 14 E HN 0.393 nan 8.360 nan 0.000 0.452 15 Q N 0.191 119.977 119.800 -0.023 0.000 2.124 15 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 15 Q C 2.233 178.201 176.000 -0.053 0.000 0.977 15 Q CA 1.181 56.965 55.803 -0.032 0.000 0.850 15 Q CB -0.142 28.576 28.738 -0.032 0.000 0.901 15 Q HN 0.219 nan 8.270 nan 0.000 0.429 16 A N 1.021 123.809 122.820 -0.055 0.000 1.933 16 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 16 A C 2.029 179.572 177.584 -0.067 0.000 1.175 16 A CA 1.093 53.086 52.037 -0.074 0.000 0.628 16 A CB -0.584 18.381 19.000 -0.058 0.000 0.814 16 A HN 0.293 nan 8.150 nan 0.000 0.444 17 I N -0.469 120.077 120.570 -0.041 0.000 2.179 17 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 17 I C 2.723 178.829 176.117 -0.019 0.000 1.088 17 I CA 1.203 62.488 61.300 -0.025 0.000 1.357 17 I CB -0.746 37.246 38.000 -0.013 0.000 1.051 17 I HN 0.400 nan 8.210 nan 0.000 0.409 18 G N 0.996 109.786 108.800 -0.017 0.000 2.418 18 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 18 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 18 G C 1.659 176.558 174.900 -0.002 0.000 1.158 18 G CA 0.472 45.573 45.100 0.002 0.000 0.771 18 G HN 0.217 nan 8.290 nan 0.000 0.545 19 L N 1.198 122.380 121.223 -0.068 0.000 1.994 19 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 19 L C 3.006 179.755 176.870 -0.201 0.000 1.071 19 L CA 2.393 57.126 54.840 -0.178 0.000 0.745 19 L CB -0.670 41.209 42.059 -0.300 0.000 0.892 19 L HN 0.181 nan 8.230 nan 0.000 0.431 20 S N -1.180 114.432 115.700 -0.148 0.000 2.356 20 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 20 S C 1.976 176.609 174.600 0.056 0.000 1.032 20 S CA 1.451 59.611 58.200 -0.067 0.000 1.005 20 S CB -0.525 62.645 63.200 -0.050 0.000 0.867 20 S HN 0.330 nan 8.310 nan 0.000 0.449 21 V N 1.708 121.654 119.914 0.054 0.000 2.343 21 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 21 V C 2.541 178.731 176.094 0.160 0.000 1.051 21 V CA 2.053 64.406 62.300 0.088 0.000 1.036 21 V CB -1.253 30.605 31.823 0.058 0.000 0.654 21 V HN 0.509 nan 8.190 nan 0.000 0.451 22 T N -0.187 114.484 114.554 0.194 0.000 2.674 22 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 22 T C 1.702 176.674 174.700 0.452 0.000 1.039 22 T CA 1.823 64.110 62.100 0.311 0.000 1.150 22 T CB -0.434 68.608 68.868 0.290 0.000 0.864 22 T HN 0.406 nan 8.240 nan 0.000 0.427 23 F N 0.853 120.850 119.950 0.079 0.000 2.126 23 F HA -0.056 4.471 4.527 0.000 0.000 0.299 23 F C 2.213 178.091 175.800 0.131 0.000 1.096 23 F CA 0.616 58.647 58.000 0.051 0.000 1.255 23 F CB -0.332 38.668 39.000 0.001 0.000 0.997 23 F HN 0.079 nan 8.300 nan 0.000 0.479 24 L N -0.255 121.148 121.223 0.301 0.000 2.093 24 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 24 L C 2.614 179.593 176.870 0.181 0.000 1.085 24 L CA 1.415 56.374 54.840 0.198 0.000 0.755 24 L CB -0.835 41.305 42.059 0.134 0.000 0.904 24 L HN 0.193 nan 8.230 nan 0.000 0.435 25 S N -0.617 115.206 115.700 0.204 0.000 2.419 25 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 25 S C 1.728 176.378 174.600 0.084 0.000 1.016 25 S CA 0.943 59.214 58.200 0.118 0.000 0.974 25 S CB -0.522 62.728 63.200 0.083 0.000 0.786 25 S HN 0.285 nan 8.310 nan 0.000 0.492 26 F N 1.336 121.300 119.950 0.022 0.000 2.220 26 F HA 0.391 4.918 4.527 0.000 0.000 0.290 26 F C 2.161 177.967 175.800 0.009 0.000 1.080 26 F CA 0.413 58.410 58.000 -0.004 0.000 1.318 26 F CB -0.345 38.620 39.000 -0.060 0.000 1.063 26 F HN 0.113 nan 8.300 nan 0.000 0.498 27 L N -0.576 120.788 121.223 0.235 0.000 2.109 27 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 27 L C 2.269 179.220 176.870 0.135 0.000 1.086 27 L CA 0.898 55.828 54.840 0.150 0.000 0.760 27 L CB -0.752 41.378 42.059 0.119 0.000 0.910 27 L HN 0.160 nan 8.230 nan 0.000 0.437 28 L N -0.139 121.160 121.223 0.126 0.000 1.976 28 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 28 L C 0.083 177.043 176.870 0.150 0.000 1.071 28 L CA 1.603 56.513 54.840 0.118 0.000 0.746 28 L CB -1.927 40.180 42.059 0.081 0.000 0.890 28 L HN 0.208 nan 8.230 nan 0.000 0.432 29 P HA -0.156 nan 4.420 nan 0.000 0.215 29 P C 1.473 178.909 177.300 0.227 0.000 1.157 29 P CA 1.760 64.932 63.100 0.120 0.000 0.868 29 P CB -0.008 31.709 31.700 0.030 0.000 0.788 30 A N -0.184 122.741 122.820 0.175 0.000 1.898 30 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 30 A C 2.503 180.215 177.584 0.214 0.000 1.181 30 A CA 2.019 54.165 52.037 0.182 0.000 0.620 30 A CB -1.906 17.175 19.000 0.135 0.000 0.819 30 A HN 0.268 nan 8.150 nan 0.000 0.442 31 G N -1.647 107.273 108.800 0.199 0.000 2.440 31 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 31 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 31 G C 1.399 176.452 174.900 0.255 0.000 1.154 31 G CA 1.094 46.305 45.100 0.185 0.000 0.767 31 G HN 0.688 nan 8.290 nan 0.000 0.552 32 W N 0.877 122.256 121.300 0.131 0.000 2.355 32 W HA -0.116 4.544 4.660 -0.000 0.000 0.309 32 W C 2.549 179.286 176.519 0.364 0.000 1.206 32 W CA 1.948 59.426 57.345 0.222 0.000 1.284 32 W CB -0.383 29.185 29.460 0.180 0.000 1.145 32 W HN 0.037 nan 8.180 nan 0.000 0.502 33 V N 0.626 120.875 119.914 0.560 0.000 2.295 33 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 33 V C 2.261 178.482 176.094 0.210 0.000 1.049 33 V CA 1.723 64.288 62.300 0.442 0.000 1.024 33 V CB -1.183 30.907 31.823 0.445 0.000 0.648 33 V HN 0.132 nan 8.190 nan 0.000 0.447 34 L N -1.010 120.315 121.223 0.170 0.000 2.079 34 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 34 L C 2.241 179.100 176.870 -0.019 0.000 1.081 34 L CA 1.917 56.804 54.840 0.078 0.000 0.752 34 L CB -1.238 40.874 42.059 0.089 0.000 0.896 34 L HN 0.514 nan 8.230 nan 0.000 0.433 35 Y N -0.250 119.941 120.300 -0.181 0.000 2.200 35 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 35 Y C 2.106 177.664 175.900 -0.569 0.000 1.137 35 Y CA 1.702 59.590 58.100 -0.352 0.000 1.163 35 Y CB -0.207 38.007 38.460 -0.409 0.000 0.988 35 Y HN 0.337 nan 8.280 nan 0.000 0.518 36 H N -0.013 118.783 119.070 -0.457 0.000 2.555 36 H HA 0.106 4.662 4.556 0.000 0.000 0.283 36 H C 1.934 176.623 175.328 -1.065 0.000 1.037 36 H CA 0.185 55.723 56.048 -0.849 0.000 1.169 36 H CB -0.072 28.981 29.762 -1.182 0.000 1.375 36 H HN 0.361 nan 8.280 nan 0.000 0.582 37 L N 0.067 120.988 121.223 -0.504 0.000 2.013 37 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 37 L C 1.757 178.480 176.870 -0.245 0.000 1.073 37 L CA 1.688 56.368 54.840 -0.268 0.000 0.753 37 L CB -0.106 41.888 42.059 -0.109 0.000 0.890 37 L HN 0.362 nan 8.230 nan 0.000 0.432 38 D N -0.389 119.848 120.400 -0.272 0.000 2.144 38 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 38 D C 1.794 177.992 176.300 -0.169 0.000 0.984 38 D CA 0.861 54.749 54.000 -0.187 0.000 0.834 38 D CB -0.067 40.619 40.800 -0.190 0.000 0.955 38 D HN 0.259 nan 8.370 nan 0.000 0.465 39 N N -0.924 117.610 118.700 -0.276 0.000 2.289 39 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 39 N C 1.365 176.864 175.510 -0.018 0.000 1.016 39 N CA 0.830 53.769 53.050 -0.185 0.000 0.872 39 N CB -0.237 38.100 38.487 -0.250 0.000 0.973 39 N HN 0.488 nan 8.380 nan 0.000 0.433 40 Y N 0.720 121.001 120.300 -0.033 0.000 2.230 40 Y HA 0.077 4.627 4.550 -0.000 0.000 0.294 40 Y C 2.131 178.022 175.900 -0.016 0.000 1.120 40 Y CA 0.126 58.215 58.100 -0.019 0.000 1.129 40 Y CB -0.000 38.452 38.460 -0.013 0.000 1.040 40 Y HN -0.114 nan 8.280 nan 0.000 0.519 41 K N 0.489 120.970 120.400 0.134 0.000 2.077 41 K HA -0.231 4.089 4.320 -0.000 0.000 0.213 41 K C 0.658 177.284 176.600 0.043 0.000 1.051 41 K CA 1.582 57.907 56.287 0.064 0.000 0.929 41 K CB -0.088 32.423 32.500 0.019 0.000 0.715 41 K HN -0.137 nan 8.250 nan 0.000 0.451 42 K N 0.680 121.098 120.400 0.030 0.000 2.626 42 K HA 0.282 4.602 4.320 -0.000 0.000 0.223 42 K C -1.688 174.929 176.600 0.027 0.000 0.992 42 K CA -0.235 56.065 56.287 0.021 0.000 1.024 42 K CB 1.401 33.903 32.500 0.003 0.000 1.225 42 K HN -0.006 nan 8.250 nan 0.000 0.498 43 S N 0.000 115.725 115.700 0.042 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.227 58.200 0.045 0.000 1.107 43 S CB 0.000 63.242 63.200 0.070 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517