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 2ytt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEGE KPYQCSECGK SFSGSYRLTQ HWITHTREKP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.703 117.401 115.700 -0.003 0.000 2.668 2 S HA 0.129 4.598 4.470 -0.003 0.000 0.244 2 S C -1.539 173.059 174.600 -0.003 0.000 1.140 2 S CA -0.140 58.058 58.200 -0.003 0.000 1.134 2 S CB 1.242 64.440 63.200 -0.003 0.000 0.954 2 S HN -0.224 8.085 8.310 -0.003 0.000 0.490 3 S N -0.137 115.561 115.700 -0.003 0.000 2.541 3 S HA 0.301 4.769 4.470 -0.004 0.000 0.280 3 S C -0.121 174.477 174.600 -0.004 0.000 1.112 3 S CA 0.050 58.248 58.200 -0.004 0.000 0.925 3 S CB 1.355 64.552 63.200 -0.004 0.000 1.067 3 S HN -0.435 7.815 8.310 -0.003 0.058 0.479 4 G N 2.253 111.050 108.800 -0.004 0.000 2.334 4 G HA2 -0.061 3.896 3.960 -0.004 0.000 0.315 4 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.315 4 G C -1.098 173.800 174.900 -0.004 0.000 1.284 4 G CA -0.468 44.630 45.100 -0.004 0.000 0.985 4 G HN -0.455 7.832 8.290 -0.004 0.000 0.504 5 S N -2.237 113.461 115.700 -0.003 0.000 2.414 5 S HA -0.234 4.234 4.470 -0.003 0.000 0.241 5 S C 0.586 175.184 174.600 -0.003 0.000 1.079 5 S CA 1.854 60.052 58.200 -0.003 0.000 1.087 5 S CB 0.136 63.335 63.200 -0.003 0.000 0.927 5 S HN 0.001 8.309 8.310 -0.003 0.000 0.456 6 S N 2.680 118.378 115.700 -0.004 0.000 2.695 6 S HA 0.168 4.635 4.470 -0.004 0.000 0.275 6 S C -0.702 173.895 174.600 -0.005 0.000 1.203 6 S CA -0.618 57.580 58.200 -0.004 0.000 1.061 6 S CB -0.115 63.082 63.200 -0.004 0.000 1.152 6 S HN -0.118 8.181 8.310 -0.003 0.009 0.495 7 G N 1.070 109.867 108.800 -0.005 0.000 2.857 7 G HA2 0.431 4.388 3.960 -0.005 0.000 0.217 7 G HA3 0.431 4.387 3.960 -0.006 0.000 0.217 7 G C -1.195 173.702 174.900 -0.006 0.000 1.357 7 G CA -0.790 44.307 45.100 -0.005 0.000 1.033 7 G HN -0.416 7.871 8.290 -0.005 0.000 0.571 8 E N 0.641 120.837 120.200 -0.006 0.000 2.103 8 E HA 0.071 4.418 4.350 -0.006 0.000 0.254 8 E C -0.249 176.346 176.600 -0.008 0.000 0.940 8 E CA -0.249 56.147 56.400 -0.006 0.000 0.771 8 E CB -0.243 29.454 29.700 -0.005 0.000 1.153 8 E HN 0.386 8.742 8.360 -0.006 0.000 0.428 9 G N 4.227 113.022 108.800 -0.008 0.000 3.715 9 G HA2 -0.104 3.850 3.960 -0.010 0.000 0.228 9 G HA3 -0.104 3.848 3.960 -0.014 0.000 0.228 9 G C -1.514 173.379 174.900 -0.012 0.000 1.825 9 G CA 0.166 45.259 45.100 -0.011 0.000 1.134 9 G HN 0.175 8.460 8.290 -0.008 0.000 0.556 10 E N -1.697 118.498 120.200 -0.008 0.000 2.179 10 E HA 0.325 4.671 4.350 -0.006 0.000 0.275 10 E C -0.664 175.933 176.600 -0.006 0.000 0.945 10 E CA -1.235 55.161 56.400 -0.007 0.000 0.792 10 E CB 1.447 31.142 29.700 -0.008 0.000 1.125 10 E HN -0.497 7.858 8.360 -0.008 0.000 0.397 11 K N 2.726 123.127 120.400 0.001 0.000 2.259 11 K HA 0.464 4.785 4.320 0.001 0.000 0.249 11 K C -0.799 175.781 176.600 -0.033 0.000 0.942 11 K CA -3.245 53.047 56.287 0.008 0.000 0.816 11 K CB 0.714 33.248 32.500 0.056 0.000 1.155 11 K HN 0.143 8.559 8.250 0.006 -0.163 0.428 12 P HA -0.004 4.274 4.420 -0.236 0.000 0.230 12 P C -1.349 175.651 177.300 -0.500 0.000 1.158 12 P CA 1.323 64.206 63.100 -0.361 0.000 0.769 12 P CB 0.274 31.640 31.700 -0.556 0.000 0.807 13 Y N -3.576 116.777 120.300 0.088 0.000 2.634 13 Y HA 0.257 4.874 4.550 0.112 0.000 0.292 13 Y C -1.502 174.521 175.900 0.205 0.000 0.996 13 Y CA -2.262 55.915 58.100 0.127 0.000 1.165 13 Y CB -0.965 37.563 38.460 0.114 0.000 1.194 13 Y HN -0.549 7.693 8.280 0.046 0.065 0.585 14 Q N 0.008 119.959 119.800 0.251 0.000 2.303 14 Q HA 0.072 4.691 4.340 0.234 -0.138 0.257 14 Q C -0.094 176.094 176.000 0.313 0.000 0.941 14 Q CA -0.888 55.050 55.803 0.226 0.000 0.931 14 Q CB 1.580 30.377 28.738 0.098 0.000 1.215 14 Q HN -0.572 7.790 8.270 0.154 0.000 0.437 15 C N 7.397 126.950 119.300 0.422 0.000 2.692 15 C HA -0.011 4.859 4.460 0.685 0.000 0.409 15 C C 0.858 175.977 174.990 0.214 0.000 1.284 15 C CA 0.838 60.136 59.018 0.467 0.000 1.909 15 C CB 0.765 28.843 27.740 0.564 0.000 2.713 15 C HN 0.201 8.675 8.230 0.407 0.000 0.649 16 S N 4.392 120.150 115.700 0.098 0.000 2.599 16 S HA -0.017 4.479 4.470 0.043 0.000 0.236 16 S C 0.875 175.423 174.600 -0.086 0.000 1.077 16 S CA 2.052 60.261 58.200 0.015 0.000 0.906 16 S CB 0.789 64.005 63.200 0.026 0.000 0.804 16 S HN 0.348 8.680 8.310 0.037 0.000 0.497 17 E N 1.831 121.882 120.200 -0.248 0.000 2.038 17 E HA -0.297 3.888 4.350 -0.275 0.000 0.195 17 E C 0.796 177.289 176.600 -0.179 0.000 1.000 17 E CA 2.265 58.453 56.400 -0.354 0.000 0.803 17 E CB -0.047 29.142 29.700 -0.852 0.000 0.750 17 E HN 0.192 8.347 8.360 -0.342 0.000 0.448 18 C N -4.377 114.892 119.300 -0.053 0.000 2.553 18 C HA 0.245 4.724 4.460 0.032 0.000 0.447 18 C C -0.253 174.785 174.990 0.081 0.000 1.351 18 C CA -1.490 57.576 59.018 0.079 0.000 2.354 18 C CB 2.081 29.969 27.740 0.247 0.000 2.905 18 C HN -0.812 7.397 8.230 -0.035 0.000 0.554 19 G N 1.494 110.366 108.800 0.120 0.000 3.035 19 G HA2 -0.210 4.034 3.960 0.079 0.000 0.674 19 G HA3 -0.210 3.769 3.960 0.032 0.000 0.674 19 G C -1.777 173.125 174.900 0.002 0.000 1.159 19 G CA -0.045 45.094 45.100 0.065 0.000 1.098 19 G HN -0.080 8.327 8.290 0.196 0.000 0.473 20 K N 2.474 122.848 120.400 -0.044 0.000 2.616 20 K HA 0.127 4.249 4.320 -0.331 0.000 0.255 20 K C -1.438 174.855 176.600 -0.512 0.000 0.995 20 K CA -1.592 54.484 56.287 -0.352 0.000 0.860 20 K CB 2.058 34.205 32.500 -0.587 0.000 1.264 20 K HN -0.167 8.212 8.250 0.077 -0.083 0.451 21 S N 4.780 120.149 115.700 -0.552 0.000 2.632 21 S HA 0.070 4.464 4.470 -0.127 0.000 0.267 21 S C -0.500 173.592 174.600 -0.846 0.000 1.276 21 S CA -0.258 57.698 58.200 -0.406 0.000 0.998 21 S CB 0.600 63.687 63.200 -0.190 0.000 0.953 21 S HN 0.150 8.190 8.310 -0.451 0.000 0.547 22 F N -0.828 119.169 119.950 0.079 0.000 2.665 22 F HA 0.106 4.656 4.527 0.037 0.000 0.308 22 F C -0.615 175.228 175.800 0.071 0.000 1.112 22 F CA -0.659 57.379 58.000 0.062 0.000 0.972 22 F CB 2.505 41.546 39.000 0.069 0.000 1.295 22 F HN -0.133 8.245 8.300 0.129 0.000 0.440 23 S N 3.725 119.566 115.700 0.235 0.000 3.900 23 S HA 0.031 4.584 4.470 0.139 0.000 0.248 23 S C -0.647 174.014 174.600 0.102 0.000 1.310 23 S CA -0.210 58.075 58.200 0.141 0.000 0.915 23 S CB -1.269 61.987 63.200 0.094 0.000 1.588 23 S HN 0.469 8.933 8.310 0.257 0.000 0.472 24 G N 4.329 113.178 108.800 0.081 0.000 2.528 24 G HA2 -0.196 3.695 3.960 -0.115 0.000 0.681 24 G HA3 -0.196 3.740 3.960 -0.040 0.000 0.681 24 G C -0.958 173.791 174.900 -0.252 0.000 1.340 24 G CA -0.782 44.272 45.100 -0.076 0.000 0.855 24 G HN -0.446 7.905 8.290 0.156 0.032 0.649 25 S N 1.604 116.918 115.700 -0.643 0.000 2.343 25 S HA -0.318 3.645 4.470 -0.844 0.000 0.219 25 S C 1.129 175.556 174.600 -0.289 0.000 1.033 25 S CA 2.964 60.720 58.200 -0.739 0.000 1.014 25 S CB 0.208 62.897 63.200 -0.852 0.000 0.915 25 S HN 0.256 8.168 8.310 -0.664 0.000 0.435 26 Y N -0.707 119.420 120.300 -0.288 0.000 2.096 26 Y HA -0.388 4.043 4.550 -0.198 0.000 0.276 26 Y C 1.865 177.645 175.900 -0.200 0.000 1.209 26 Y CA 3.029 61.007 58.100 -0.203 0.000 1.137 26 Y CB -0.347 38.024 38.460 -0.148 0.000 0.956 26 Y HN 0.008 8.238 8.280 -0.084 0.000 0.506 27 R N -3.092 117.446 120.500 0.063 0.000 2.094 27 R HA -0.449 3.865 4.340 -0.043 0.000 0.239 27 R C 2.221 178.338 176.300 -0.306 0.000 1.137 27 R CA 2.915 58.965 56.100 -0.083 0.000 0.943 27 R CB -0.709 29.567 30.300 -0.039 0.000 0.850 27 R HN -0.103 8.194 8.270 0.046 0.001 0.433 28 L N -1.225 119.854 121.223 -0.240 0.000 1.991 28 L HA -0.344 3.781 4.340 -0.358 0.000 0.221 28 L C 1.525 178.298 176.870 -0.161 0.000 1.079 28 L CA 3.384 58.115 54.840 -0.183 0.000 0.778 28 L CB -0.628 41.431 42.059 0.001 0.000 0.893 28 L HN -0.320 7.773 8.230 -0.111 0.071 0.437 29 T N 0.166 114.580 114.554 -0.234 0.000 2.564 29 T HA -0.593 3.616 4.350 -0.234 0.000 0.264 29 T C 1.962 176.635 174.700 -0.045 0.000 1.100 29 T CA 5.108 67.098 62.100 -0.183 0.000 1.171 29 T CB -0.884 67.837 68.868 -0.245 0.000 0.863 29 T HN -0.596 7.485 8.240 -0.266 0.000 0.430 30 Q N -0.933 118.828 119.800 -0.065 0.000 2.142 30 Q HA -0.432 3.900 4.340 -0.014 0.000 0.213 30 Q C 2.314 178.293 176.000 -0.035 0.000 1.004 30 Q CA 3.302 59.080 55.803 -0.043 0.000 0.883 30 Q CB -0.277 28.425 28.738 -0.060 0.000 0.939 30 Q HN 0.145 8.376 8.270 -0.064 0.000 0.413 31 H N -0.381 118.576 119.070 -0.188 0.000 2.299 31 H HA -0.229 4.277 4.556 -0.083 0.000 0.302 31 H C 1.761 177.120 175.328 0.050 0.000 1.078 31 H CA 2.897 58.889 56.048 -0.093 0.000 1.323 31 H CB -0.076 29.581 29.762 -0.174 0.000 1.381 31 H HN -0.551 7.535 8.280 -0.175 0.089 0.498 32 W N -1.388 119.695 121.300 -0.363 0.000 2.336 32 W HA -0.266 4.225 4.660 -0.281 0.000 0.277 32 W C 2.895 179.253 176.519 -0.268 0.000 1.211 32 W CA 3.249 60.437 57.345 -0.263 0.000 1.187 32 W CB -1.140 28.313 29.460 -0.012 0.000 1.132 32 W HN 0.218 8.650 8.180 0.419 0.000 0.562 33 I N 0.173 120.722 120.570 -0.034 0.000 2.151 33 I HA -0.525 3.655 4.170 0.017 0.000 0.243 33 I C 2.429 178.461 176.117 -0.141 0.000 1.080 33 I CA 3.064 64.335 61.300 -0.049 0.000 1.339 33 I CB -1.561 36.418 38.000 -0.036 0.000 1.039 33 I HN -0.290 7.736 8.210 -0.011 0.177 0.409 34 T N -0.511 113.870 114.554 -0.288 0.000 2.896 34 T HA -0.366 3.889 4.350 -0.159 0.000 0.270 34 T C 0.966 175.488 174.700 -0.298 0.000 1.104 34 T CA 3.475 65.391 62.100 -0.306 0.000 1.115 34 T CB -0.399 68.244 68.868 -0.375 0.000 0.843 34 T HN -0.071 7.978 8.240 -0.317 0.000 0.523 35 H N -1.059 117.920 119.070 -0.152 0.000 2.567 35 H HA 0.258 4.732 4.556 -0.136 0.000 0.294 35 H C 0.398 175.674 175.328 -0.086 0.000 1.050 35 H CA 0.139 56.093 56.048 -0.156 0.000 1.168 35 H CB -0.927 28.663 29.762 -0.286 0.000 1.422 35 H HN -0.044 7.775 8.280 -0.431 0.202 0.562 36 T N 0.669 115.235 114.554 0.021 0.000 3.125 36 T HA 0.204 4.574 4.350 0.034 0.000 0.252 36 T C 0.948 175.653 174.700 0.008 0.000 0.981 36 T CA 1.418 63.532 62.100 0.023 0.000 1.069 36 T CB 1.463 70.347 68.868 0.026 0.000 1.091 36 T HN 0.209 8.248 8.240 -0.028 0.184 0.460 37 R N 0.393 120.890 120.500 -0.005 0.000 2.073 37 R HA -0.082 4.258 4.340 -0.001 0.000 0.229 37 R C 0.554 176.853 176.300 -0.002 0.000 1.120 37 R CA 0.860 56.957 56.100 -0.005 0.000 0.967 37 R CB -0.045 30.248 30.300 -0.011 0.000 0.862 37 R HN -0.715 7.544 8.270 -0.018 0.000 0.436 38 E N 1.397 121.595 120.200 -0.003 0.000 2.868 38 E HA -0.237 4.114 4.350 0.002 0.000 0.246 38 E C -1.489 175.115 176.600 0.006 0.000 0.962 38 E CA 0.968 57.370 56.400 0.004 0.000 0.955 38 E CB 0.154 29.864 29.700 0.016 0.000 0.903 38 E HN -0.293 8.060 8.360 -0.012 0.000 0.524 39 K N 6.091 126.494 120.400 0.004 0.000 2.499 39 K HA 0.306 4.627 4.320 0.002 0.000 0.215 39 K C -1.570 175.032 176.600 0.002 0.000 1.041 39 K CA -3.105 53.184 56.287 0.003 0.000 1.031 39 K CB -0.276 32.225 32.500 0.002 0.000 1.479 39 K HN 0.157 8.409 8.250 0.004 0.000 0.518 40 P HA 0.169 4.590 4.420 0.002 0.000 0.272 40 P C 0.795 178.094 177.300 -0.002 0.000 1.223 40 P CA -0.544 62.556 63.100 0.000 0.000 0.784 40 P CB 1.079 32.778 31.700 -0.002 0.000 0.923 41 S N 2.429 118.128 115.700 -0.001 0.000 2.351 41 S HA -0.316 4.153 4.470 -0.001 0.000 0.220 41 S C 0.408 175.006 174.600 -0.003 0.000 1.035 41 S CA 1.748 59.947 58.200 -0.002 0.000 1.031 41 S CB 0.307 63.506 63.200 -0.001 0.000 0.928 41 S HN 0.410 8.720 8.310 -0.001 0.000 0.433 42 G N 0.201 108.998 108.800 -0.005 0.000 3.468 42 G HA2 0.080 4.036 3.960 -0.007 0.000 0.116 42 G HA3 0.080 4.037 3.960 -0.006 0.000 0.116 42 G C -2.931 171.964 174.900 -0.008 0.000 1.119 42 G CA 0.178 45.274 45.100 -0.006 0.000 1.377 42 G HN 0.097 8.385 8.290 -0.004 0.000 0.601 43 P HA 0.265 4.679 4.420 -0.010 0.000 0.266 43 P C -1.190 176.105 177.300 -0.008 0.000 1.419 43 P CA 0.440 63.535 63.100 -0.008 0.000 1.112 43 P CB -0.644 31.052 31.700 -0.006 0.000 1.438 44 S N 2.824 118.517 115.700 -0.011 0.000 3.148 44 S HA -0.021 4.445 4.470 -0.007 0.000 0.246 44 S C 0.751 175.342 174.600 -0.014 0.000 1.041 44 S CA 0.026 58.219 58.200 -0.010 0.000 0.813 44 S CB 1.188 64.382 63.200 -0.010 0.000 0.813 44 S HN 0.069 8.371 8.310 -0.014 0.000 0.546 45 S N -0.261 115.426 115.700 -0.021 0.000 2.612 45 S HA -0.142 4.313 4.470 -0.026 0.000 0.253 45 S C 1.174 175.762 174.600 -0.020 0.000 1.346 45 S CA 1.320 59.504 58.200 -0.026 0.000 0.976 45 S CB 0.348 63.526 63.200 -0.037 0.000 0.949 45 S HN -0.121 8.175 8.310 -0.023 0.000 0.584 46 G N 0.000 108.788 108.800 -0.020 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 46 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 46 G HN 0.000 8.275 8.290 -0.025 0.000 0.925