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 1sxm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIINVKcTSP KQcSKPcKEL YGSSAGAKcM NGKcKcYNN 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 T HA 0.000 4.316 4.350 -0.057 0.000 0.228 1 T C 0.000 174.501 174.700 -0.332 0.000 1.109 1 T CA 0.000 62.011 62.100 -0.149 0.000 1.349 1 T CB 0.000 68.797 68.868 -0.118 0.000 0.612 2 I N 4.353 124.819 120.570 -0.174 0.000 2.498 2 I HA 0.242 4.271 4.170 -0.236 0.000 0.290 2 I C -0.915 175.154 176.117 -0.081 0.000 1.032 2 I CA -1.283 59.924 61.300 -0.155 0.000 1.073 2 I CB 2.310 40.260 38.000 -0.083 0.000 1.251 2 I HN -0.057 8.098 8.210 -0.092 0.000 0.426 3 I N 4.305 124.833 120.570 -0.069 0.000 3.619 3 I HA 0.405 4.562 4.170 -0.022 0.000 0.284 3 I C -1.229 174.874 176.117 -0.023 0.000 1.240 3 I CA -1.902 59.380 61.300 -0.031 0.000 1.016 3 I CB 1.946 39.938 38.000 -0.013 0.000 1.374 3 I HN 0.017 8.172 8.210 -0.093 0.000 0.553 4 N N 1.082 119.774 118.700 -0.013 0.000 2.762 4 N HA 0.236 4.971 4.740 -0.009 0.000 0.252 4 N C -1.856 173.651 175.510 -0.005 0.000 1.269 4 N CA -0.390 52.655 53.050 -0.009 0.000 0.799 4 N CB 0.225 38.708 38.487 -0.007 0.000 1.173 4 N HN 0.109 8.483 8.380 -0.010 0.000 0.516 5 V N 1.939 121.850 119.914 -0.005 0.000 2.577 5 V HA 0.030 4.149 4.120 -0.001 0.000 0.303 5 V C -0.601 175.493 176.094 -0.000 0.000 1.042 5 V CA -1.912 60.388 62.300 -0.001 0.000 0.872 5 V CB 3.918 35.741 31.823 0.001 0.000 0.998 5 V HN -0.208 7.978 8.190 -0.007 0.000 0.423 6 K N 6.902 127.302 120.400 0.001 0.000 2.298 6 K HA 0.309 4.840 4.320 0.002 -0.211 0.280 6 K C -0.536 176.066 176.600 0.003 0.000 1.032 6 K CA -0.847 55.441 56.287 0.002 0.000 0.958 6 K CB -0.020 32.482 32.500 0.002 0.000 0.978 6 K HN 0.164 8.415 8.250 0.001 0.000 0.472 7 c N -1.999 116.604 118.600 0.004 0.000 3.285 7 c HA 0.208 4.781 4.570 0.005 0.000 0.320 7 c C -1.107 172.987 174.090 0.006 0.000 1.411 7 c CA -1.624 54.708 56.329 0.006 0.000 1.429 7 c CB 3.249 45.763 42.510 0.007 0.000 1.812 7 c HN -0.161 7.952 8.230 0.004 0.119 0.454 8 T N 0.647 115.205 114.554 0.006 0.000 3.684 8 T HA 0.121 4.475 4.350 0.006 0.000 0.317 8 T C -1.580 173.124 174.700 0.007 0.000 0.922 8 T CA 0.445 62.548 62.100 0.006 0.000 0.999 8 T CB -0.860 68.011 68.868 0.005 0.000 1.204 8 T HN 0.216 8.460 8.240 0.007 0.000 0.534 9 S N 0.011 115.716 115.700 0.008 0.000 2.580 9 S HA 0.344 4.819 4.470 0.008 0.000 0.281 9 S C -2.536 172.071 174.600 0.011 0.000 1.129 9 S CA -1.393 56.812 58.200 0.009 0.000 0.862 9 S CB 0.128 63.333 63.200 0.008 0.000 1.090 9 S HN -0.850 7.465 8.310 0.009 0.000 0.451 10 P HA -0.003 4.427 4.420 0.017 0.000 0.229 10 P C -0.095 177.213 177.300 0.015 0.000 1.160 10 P CA 1.057 64.166 63.100 0.015 0.000 0.777 10 P CB 0.108 31.818 31.700 0.017 0.000 0.814 11 K N -3.724 116.684 120.400 0.012 0.000 2.432 11 K HA -0.027 4.301 4.320 0.013 0.000 0.196 11 K C 1.111 177.717 176.600 0.011 0.000 1.038 11 K CA 1.187 57.481 56.287 0.012 0.000 0.986 11 K CB -1.362 31.144 32.500 0.010 0.000 0.782 11 K HN 0.259 8.491 8.250 0.011 0.025 0.485 12 Q N -1.827 117.979 119.800 0.011 0.000 2.424 12 Q HA -0.039 4.307 4.340 0.009 0.000 0.204 12 Q C 0.363 176.370 176.000 0.011 0.000 0.933 12 Q CA 1.165 56.974 55.803 0.010 0.000 0.929 12 Q CB 0.283 29.025 28.738 0.008 0.000 1.037 12 Q HN -0.266 7.866 8.270 0.010 0.144 0.511 13 c N -3.103 115.505 118.600 0.013 0.000 3.065 13 c HA 0.318 4.894 4.570 0.011 0.000 0.285 13 c C 0.689 174.790 174.090 0.019 0.000 1.257 13 c CA -0.615 55.721 56.329 0.013 0.000 1.691 13 c CB -0.040 42.477 42.510 0.011 0.000 2.089 13 c HN -0.645 7.419 8.230 0.013 0.174 0.630 14 S N 0.886 116.598 115.700 0.020 0.000 2.603 14 S HA -0.191 4.297 4.470 0.031 0.000 0.220 14 S C 1.257 175.874 174.600 0.027 0.000 0.967 14 S CA 2.439 60.654 58.200 0.025 0.000 0.920 14 S CB -0.148 63.065 63.200 0.022 0.000 0.773 14 S HN -0.295 7.917 8.310 0.017 0.108 0.529 15 K N 2.368 122.782 120.400 0.023 0.000 2.029 15 K HA 0.068 4.399 4.320 0.019 0.000 0.205 15 K C -0.736 175.879 176.600 0.024 0.000 1.042 15 K CA 4.680 60.979 56.287 0.020 0.000 0.949 15 K CB -1.614 30.894 32.500 0.014 0.000 0.740 15 K HN -0.051 8.144 8.250 0.019 0.067 0.442 16 P HA -0.007 4.426 4.420 0.021 0.000 0.217 16 P C 1.189 178.523 177.300 0.056 0.000 1.154 16 P CA 2.237 65.355 63.100 0.029 0.000 0.841 16 P CB -0.117 31.596 31.700 0.021 0.000 0.788 17 c N -3.301 115.346 118.600 0.077 0.000 2.435 17 c HA -0.143 4.567 4.570 0.233 0.000 0.279 17 c C 2.054 176.246 174.090 0.170 0.000 1.321 17 c CA 2.643 59.061 56.329 0.148 0.000 1.752 17 c CB -1.400 41.158 42.510 0.081 0.000 1.959 17 c HN -0.464 7.798 8.230 0.054 0.000 0.500 18 K N -1.832 118.625 120.400 0.095 0.000 2.426 18 K HA -0.108 4.274 4.320 0.105 0.000 0.193 18 K C 1.262 177.894 176.600 0.053 0.000 1.028 18 K CA 1.973 58.307 56.287 0.078 0.000 1.047 18 K CB -0.332 32.200 32.500 0.053 0.000 0.821 18 K HN -0.355 7.936 8.250 0.068 0.000 0.513 19 E N -0.770 119.454 120.200 0.041 0.000 2.385 19 E HA -0.155 4.200 4.350 0.008 0.000 0.194 19 E C 0.893 177.486 176.600 -0.011 0.000 1.013 19 E CA 1.983 58.391 56.400 0.013 0.000 0.866 19 E CB -0.137 29.568 29.700 0.008 0.000 0.832 19 E HN -0.573 7.668 8.360 0.049 0.148 0.500 20 L N -1.611 119.610 121.223 -0.003 0.000 2.194 20 L HA -0.089 4.153 4.340 -0.162 0.000 0.197 20 L C 1.726 178.464 176.870 -0.221 0.000 1.106 20 L CA 1.953 56.716 54.840 -0.128 0.000 0.785 20 L CB 1.157 43.154 42.059 -0.103 0.000 0.960 20 L HN -0.563 7.548 8.230 0.060 0.155 0.465 21 Y N -4.367 115.931 120.300 -0.004 0.000 2.482 21 Y HA -0.029 4.522 4.550 0.002 0.000 0.270 21 Y C 0.948 176.851 175.900 0.006 0.000 1.152 21 Y CA 0.989 59.091 58.100 0.002 0.000 1.292 21 Y CB 0.759 39.224 38.460 0.007 0.000 1.070 21 Y HN 0.033 8.385 8.280 0.296 0.106 0.528 22 G N -0.939 107.931 108.800 0.116 0.000 4.686 22 G HA2 -0.376 3.684 3.960 0.041 0.000 0.235 22 G HA3 -0.376 3.618 3.960 0.058 0.000 0.235 22 G C -0.199 174.740 174.900 0.066 0.000 1.589 22 G CA 0.634 45.774 45.100 0.066 0.000 1.172 22 G HN -0.307 8.047 8.290 0.106 0.000 0.660 23 S N 2.428 118.171 115.700 0.072 0.000 2.648 23 S HA 0.052 4.551 4.470 0.049 0.000 0.270 23 S C -0.798 173.834 174.600 0.054 0.000 1.034 23 S CA 0.328 58.560 58.200 0.053 0.000 1.376 23 S CB 1.450 64.672 63.200 0.036 0.000 1.227 23 S HN -0.112 8.250 8.310 0.086 0.000 0.676 24 S N 4.498 120.243 115.700 0.075 0.000 2.891 24 S HA 0.107 4.601 4.470 0.041 0.000 0.186 24 S C -2.026 172.612 174.600 0.062 0.000 1.401 24 S CA -1.569 56.669 58.200 0.064 0.000 1.035 24 S CB -0.755 62.488 63.200 0.071 0.000 1.293 24 S HN -0.637 7.732 8.310 0.099 0.000 0.493 25 A N 3.240 126.080 122.820 0.034 0.000 2.335 25 A HA 0.491 4.915 4.320 -0.115 -0.173 0.304 25 A C -1.144 176.431 177.584 -0.015 0.000 1.118 25 A CA -0.844 51.187 52.037 -0.012 0.000 0.757 25 A CB 2.855 21.886 19.000 0.051 0.000 1.188 25 A HN -0.778 7.393 8.150 0.035 0.000 0.460 26 G N 1.143 109.927 108.800 -0.027 0.000 2.857 26 G HA2 0.075 4.050 3.960 0.024 0.000 0.326 26 G HA3 0.075 4.078 3.960 0.071 0.000 0.326 26 G C -1.453 173.499 174.900 0.087 0.000 0.950 26 G CA -1.040 44.085 45.100 0.041 0.000 1.400 26 G HN 0.392 8.559 8.290 -0.089 0.070 0.473 27 A N 6.599 129.446 122.820 0.045 0.000 2.279 27 A HA 0.686 5.230 4.320 0.018 -0.213 0.306 27 A C -0.923 176.693 177.584 0.053 0.000 1.300 27 A CA -0.978 51.081 52.037 0.036 0.000 0.925 27 A CB 0.915 19.928 19.000 0.022 0.000 1.152 27 A HN -0.314 7.854 8.150 0.030 0.000 0.544 28 K N 4.080 124.524 120.400 0.073 0.000 2.316 28 K HA 0.314 4.666 4.320 0.055 0.000 0.251 28 K C -1.863 174.766 176.600 0.049 0.000 0.934 28 K CA -1.526 54.807 56.287 0.077 0.000 0.802 28 K CB 3.486 36.070 32.500 0.141 0.000 1.171 28 K HN -0.065 8.226 8.250 0.068 0.000 0.426 29 c N 4.470 123.091 118.600 0.035 0.000 2.316 29 c HA 0.694 5.448 4.570 0.021 -0.172 0.324 29 c C -0.939 173.165 174.090 0.024 0.000 1.226 29 c CA -1.232 55.111 56.329 0.024 0.000 1.450 29 c CB 0.197 42.717 42.510 0.017 0.000 2.123 29 c HN 0.521 8.771 8.230 0.034 0.000 0.454 30 M N 7.705 127.320 119.600 0.024 0.000 2.190 30 M HA 0.351 4.843 4.480 0.020 0.000 0.312 30 M C -0.407 175.902 176.300 0.015 0.000 0.990 30 M CA -1.392 53.921 55.300 0.022 0.000 0.927 30 M CB 1.299 33.917 32.600 0.030 0.000 1.571 30 M HN 0.108 8.412 8.290 0.023 0.000 0.427 31 N N 3.053 121.760 118.700 0.012 0.000 3.935 31 N HA -0.348 4.397 4.740 0.008 0.000 0.231 31 N C -0.220 175.295 175.510 0.008 0.000 0.216 31 N CA 2.393 55.448 53.050 0.009 0.000 3.198 31 N CB -1.119 37.373 38.487 0.008 0.000 1.320 31 N HN 0.796 9.182 8.380 0.012 0.000 0.289 32 G N -0.155 108.649 108.800 0.007 0.000 5.061 32 G HA2 0.078 4.167 3.960 0.006 0.000 0.213 32 G HA3 0.078 4.041 3.960 0.005 0.000 0.213 32 G C -2.244 172.659 174.900 0.005 0.000 1.463 32 G CA 0.277 45.380 45.100 0.006 0.000 0.617 32 G HN -0.088 8.207 8.290 0.007 0.000 0.289 33 K N -0.314 120.089 120.400 0.005 0.000 2.551 33 K HA 0.796 5.333 4.320 0.000 -0.217 0.269 33 K C -2.566 174.035 176.600 0.001 0.000 0.949 33 K CA -1.024 55.264 56.287 0.002 0.000 0.849 33 K CB 4.979 37.479 32.500 0.000 0.000 1.411 33 K HN -0.511 7.744 8.250 0.008 0.000 0.432 34 c N 1.812 120.408 118.600 -0.007 0.000 2.376 34 c HA 0.780 5.501 4.570 -0.003 -0.153 0.335 34 c C -1.232 172.834 174.090 -0.041 0.000 1.229 34 c CA -2.588 53.733 56.329 -0.013 0.000 1.867 34 c CB 1.906 44.411 42.510 -0.009 0.000 2.319 34 c HN 0.301 8.526 8.230 -0.008 0.000 0.515 35 K N 5.148 125.511 120.400 -0.062 0.000 2.324 35 K HA 0.363 4.547 4.320 -0.227 0.000 0.253 35 K C -1.702 174.753 176.600 -0.242 0.000 0.932 35 K CA -1.450 54.725 56.287 -0.186 0.000 0.799 35 K CB 3.996 36.421 32.500 -0.126 0.000 1.154 35 K HN 0.343 8.577 8.250 -0.026 0.000 0.425 36 c N 3.512 121.864 118.600 -0.414 0.000 2.344 36 c HA 0.333 4.754 4.570 -0.249 0.000 0.326 36 c C -0.874 172.785 174.090 -0.719 0.000 1.201 36 c CA 0.080 56.185 56.329 -0.373 0.000 1.410 36 c CB -1.151 41.311 42.510 -0.080 0.000 2.070 36 c HN 0.334 8.274 8.230 -0.483 0.000 0.445 37 Y N 4.117 124.182 120.300 -0.390 0.000 3.135 37 Y HA 0.277 4.596 4.550 -0.384 0.000 0.343 37 Y C -0.474 175.089 175.900 -0.561 0.000 1.322 37 Y CA -1.362 56.500 58.100 -0.397 0.000 0.993 37 Y CB 2.449 40.791 38.460 -0.195 0.000 1.306 37 Y HN 0.120 8.192 8.280 -0.166 0.109 0.798 38 N N -3.354 115.292 118.700 -0.090 0.000 2.321 38 N HA 0.236 5.106 4.740 -0.134 -0.210 0.290 38 N C -0.814 174.680 175.510 -0.028 0.000 1.212 38 N CA -0.754 52.241 53.050 -0.091 0.000 0.767 38 N CB 3.054 41.524 38.487 -0.028 0.000 1.494 38 N HN -0.026 8.386 8.380 0.053 0.000 0.479 39 N N 0.000 118.693 118.700 -0.012 0.000 1.763 39 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 39 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 39 N CB 0.000 38.489 38.487 0.003 0.000 1.341 39 N HN 0.000 8.287 8.380 -0.001 0.092 0.667