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 2yth_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGE KPFQCEECGK RFTQNSHLHS HQRVHTGEKP 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.514 117.215 115.700 0.001 0.000 2.563 2 S HA 0.008 4.479 4.470 0.000 0.000 0.269 2 S C -0.038 174.562 174.600 0.001 0.000 1.364 2 S CA -0.305 57.895 58.200 0.001 0.000 1.010 2 S CB 0.914 64.114 63.200 0.001 0.000 0.877 2 S HN -0.246 8.065 8.310 0.001 0.000 0.549 3 S N 0.775 116.475 115.700 0.000 0.000 2.599 3 S HA -0.140 4.330 4.470 0.000 0.000 0.303 3 S C 0.646 175.247 174.600 0.002 0.000 1.267 3 S CA 1.243 59.443 58.200 0.000 0.000 1.055 3 S CB 0.322 63.521 63.200 -0.000 0.000 0.790 3 S HN 0.084 8.394 8.310 -0.000 0.000 0.500 4 G N 4.529 113.331 108.800 0.003 0.000 2.765 4 G HA2 -0.045 3.919 3.960 0.006 0.000 0.218 4 G HA3 -0.045 3.919 3.960 0.006 0.000 0.218 4 G C 0.286 175.191 174.900 0.007 0.000 1.271 4 G CA 0.144 45.248 45.100 0.005 0.000 0.865 4 G HN 0.227 8.518 8.290 0.002 0.000 0.604 5 S N 2.356 118.060 115.700 0.007 0.000 2.701 5 S HA 0.026 4.504 4.470 0.014 0.000 0.317 5 S C -0.614 173.989 174.600 0.006 0.000 1.149 5 S CA 0.088 58.294 58.200 0.009 0.000 1.052 5 S CB -0.558 62.647 63.200 0.008 0.000 1.257 5 S HN -0.101 8.212 8.310 0.004 0.000 0.532 6 S N 5.468 121.171 115.700 0.004 0.000 2.515 6 S HA -0.072 4.398 4.470 -0.000 0.000 0.285 6 S C 0.760 175.361 174.600 0.001 0.000 1.265 6 S CA 0.426 58.626 58.200 0.001 0.000 1.079 6 S CB 0.559 63.758 63.200 -0.002 0.000 0.877 6 S HN -0.174 8.139 8.310 0.005 0.000 0.493 7 G N 4.834 113.634 108.800 -0.000 0.000 3.959 7 G HA2 0.257 4.220 3.960 0.005 0.000 0.298 7 G HA3 0.257 4.219 3.960 0.003 0.000 0.298 7 G C -1.197 173.700 174.900 -0.004 0.000 1.211 7 G CA -0.555 44.546 45.100 0.001 0.000 1.001 7 G HN 0.308 8.597 8.290 -0.001 0.000 0.561 8 S N 1.776 117.471 115.700 -0.008 0.000 2.516 8 S HA 0.180 4.643 4.470 -0.012 0.000 0.268 8 S C -0.715 173.875 174.600 -0.016 0.000 1.251 8 S CA -0.261 57.933 58.200 -0.011 0.000 1.153 8 S CB 0.323 63.517 63.200 -0.010 0.000 1.009 8 S HN -0.510 7.714 8.310 -0.007 0.082 0.479 9 G N 3.023 111.812 108.800 -0.018 0.000 3.209 9 G HA2 0.300 4.245 3.960 -0.025 0.000 0.236 9 G HA3 0.300 4.242 3.960 -0.029 0.000 0.236 9 G C -1.387 173.500 174.900 -0.023 0.000 1.329 9 G CA -0.694 44.392 45.100 -0.024 0.000 1.015 9 G HN -0.466 7.937 8.290 -0.017 -0.123 0.571 10 E N -1.497 118.688 120.200 -0.024 0.000 2.134 10 E HA 0.023 4.361 4.350 -0.020 0.000 0.194 10 E C 0.129 176.720 176.600 -0.016 0.000 0.937 10 E CA 0.254 56.643 56.400 -0.019 0.000 0.874 10 E CB 0.728 30.419 29.700 -0.016 0.000 0.853 10 E HN 0.137 8.480 8.360 -0.029 0.000 0.471 11 K N 0.062 120.461 120.400 -0.002 0.000 2.485 11 K HA -0.040 4.304 4.320 0.039 0.000 0.277 11 K C -0.840 175.754 176.600 -0.009 0.000 0.990 11 K CA -0.973 55.334 56.287 0.034 0.000 0.994 11 K CB -0.388 32.167 32.500 0.092 0.000 0.906 11 K HN -0.131 8.113 8.250 -0.010 0.000 0.488 12 P HA -0.031 4.273 4.420 -0.194 0.000 0.217 12 P C -0.492 176.624 177.300 -0.306 0.000 1.151 12 P CA 1.140 64.058 63.100 -0.302 0.000 0.828 12 P CB 0.600 31.955 31.700 -0.574 0.000 0.788 13 F N -0.401 119.599 119.950 0.083 0.000 2.464 13 F HA 0.085 4.683 4.527 0.119 0.000 0.353 13 F C -1.630 174.281 175.800 0.186 0.000 1.191 13 F CA -0.485 57.598 58.000 0.138 0.000 1.147 13 F CB -1.100 38.001 39.000 0.168 0.000 1.294 13 F HN -0.336 7.965 8.300 0.001 0.000 0.583 14 Q N 1.426 121.380 119.800 0.256 0.000 2.353 14 Q HA 0.490 5.191 4.340 0.256 -0.208 0.268 14 Q C -0.556 175.577 176.000 0.222 0.000 1.045 14 Q CA -1.826 54.105 55.803 0.213 0.000 0.811 14 Q CB 3.419 32.212 28.738 0.092 0.000 1.305 14 Q HN -0.137 8.242 8.270 0.181 0.000 0.447 15 C N 3.089 122.556 119.300 0.278 0.000 2.835 15 C HA -0.117 4.492 4.460 0.249 0.000 0.340 15 C C 0.422 175.480 174.990 0.113 0.000 1.387 15 C CA 0.681 59.848 59.018 0.249 0.000 2.196 15 C CB 0.624 28.591 27.740 0.379 0.000 2.473 15 C HN 0.597 9.085 8.230 0.316 -0.069 0.757 16 E N 0.036 120.262 120.200 0.044 0.000 2.421 16 E HA 0.067 4.422 4.350 0.008 0.000 0.209 16 E C 0.074 176.633 176.600 -0.070 0.000 0.871 16 E CA 2.011 58.404 56.400 -0.012 0.000 1.064 16 E CB 0.878 30.564 29.700 -0.023 0.000 1.075 16 E HN 0.439 8.822 8.360 0.038 0.000 0.513 17 E N -1.253 118.840 120.200 -0.178 0.000 2.364 17 E HA 0.007 4.258 4.350 -0.165 0.000 0.196 17 E C -0.148 176.353 176.600 -0.164 0.000 0.990 17 E CA 0.726 56.960 56.400 -0.277 0.000 0.886 17 E CB 1.040 30.352 29.700 -0.648 0.000 0.866 17 E HN 0.287 8.527 8.360 -0.199 0.000 0.493 18 C N -5.312 113.959 119.300 -0.048 0.000 3.785 18 C HA 0.532 5.033 4.460 0.068 0.000 0.312 18 C C 0.020 175.072 174.990 0.103 0.000 1.566 18 C CA -1.964 57.115 59.018 0.102 0.000 1.837 18 C CB 0.689 28.609 27.740 0.300 0.000 2.826 18 C HN -0.256 7.954 8.230 -0.034 0.000 0.667 19 G N 1.844 110.697 108.800 0.088 0.000 2.422 19 G HA2 -0.377 3.844 3.960 0.088 0.000 0.301 19 G HA3 -0.377 3.608 3.960 0.041 0.000 0.301 19 G C -0.162 174.772 174.900 0.055 0.000 0.981 19 G CA 1.043 46.187 45.100 0.073 0.000 0.994 19 G HN 0.170 8.500 8.290 0.067 0.000 0.514 20 K N -1.450 119.006 120.400 0.094 0.000 2.202 20 K HA -0.179 4.066 4.320 -0.125 0.000 0.238 20 K C -0.488 175.947 176.600 -0.274 0.000 1.070 20 K CA 0.500 56.718 56.287 -0.115 0.000 0.859 20 K CB 1.009 33.405 32.500 -0.172 0.000 1.140 20 K HN -0.783 7.584 8.250 0.215 0.012 0.515 21 R N -3.814 116.256 120.500 -0.715 0.000 2.621 21 R HA 0.438 4.785 4.340 -0.210 -0.132 0.292 21 R C -0.758 174.936 176.300 -1.010 0.000 0.969 21 R CA -0.830 54.945 56.100 -0.543 0.000 0.887 21 R CB 2.673 32.808 30.300 -0.276 0.000 1.180 21 R HN -0.029 7.699 8.270 -0.904 0.000 0.450 22 F N 1.190 121.180 119.950 0.065 0.000 2.654 22 F HA 0.337 4.878 4.527 0.023 0.000 0.308 22 F C 0.047 175.883 175.800 0.059 0.000 1.108 22 F CA -0.909 57.115 58.000 0.040 0.000 0.957 22 F CB 3.376 42.388 39.000 0.019 0.000 1.309 22 F HN -0.219 8.168 8.300 0.145 0.000 0.446 23 T N -0.823 113.806 114.554 0.125 0.000 2.735 23 T HA -0.242 4.189 4.350 0.136 0.000 0.256 23 T C 0.589 175.185 174.700 -0.174 0.000 1.042 23 T CA 1.473 63.588 62.100 0.026 0.000 1.147 23 T CB 0.464 69.297 68.868 -0.058 0.000 0.865 23 T HN 0.367 8.679 8.240 0.120 0.000 0.421 24 Q N -0.833 118.689 119.800 -0.463 0.000 2.180 24 Q HA 0.201 4.042 4.340 -0.831 0.000 0.241 24 Q C 0.763 176.204 176.000 -0.931 0.000 0.970 24 Q CA -1.249 54.112 55.803 -0.737 0.000 0.919 24 Q CB 2.903 31.306 28.738 -0.557 0.000 1.222 24 Q HN -0.228 7.748 8.270 -0.490 0.000 0.482 25 N N 1.089 119.203 118.700 -0.977 0.000 2.173 25 N HA -0.268 4.146 4.740 -0.543 0.000 0.184 25 N C 1.897 177.276 175.510 -0.219 0.000 1.025 25 N CA 3.053 55.764 53.050 -0.565 0.000 0.852 25 N CB -0.229 38.062 38.487 -0.327 0.000 0.998 25 N HN 0.415 8.282 8.380 -0.856 0.000 0.427 26 S N 0.320 115.896 115.700 -0.206 0.000 2.393 26 S HA -0.457 3.952 4.470 -0.103 0.000 0.234 26 S C 1.625 176.243 174.600 0.031 0.000 1.064 26 S CA 3.199 61.359 58.200 -0.067 0.000 1.088 26 S CB -0.276 62.916 63.200 -0.014 0.000 0.939 26 S HN 0.098 8.246 8.310 -0.269 0.000 0.448 27 H N 0.301 119.250 119.070 -0.203 0.000 2.353 27 H HA -0.210 4.238 4.556 -0.179 0.000 0.300 27 H C 2.169 177.213 175.328 -0.473 0.000 1.090 27 H CA 2.052 57.940 56.048 -0.267 0.000 1.327 27 H CB 0.096 29.725 29.762 -0.221 0.000 1.383 27 H HN -0.111 8.206 8.280 0.073 0.006 0.508 28 L N -0.138 120.883 121.223 -0.337 0.000 1.993 28 L HA -0.351 3.453 4.340 -0.893 0.000 0.206 28 L C 1.105 177.963 176.870 -0.020 0.000 1.074 28 L CA 2.681 57.307 54.840 -0.356 0.000 0.746 28 L CB -0.414 41.628 42.059 -0.029 0.000 0.896 28 L HN 0.152 8.144 8.230 -0.202 0.117 0.435 29 H N -1.498 117.537 119.070 -0.059 0.000 2.292 29 H HA -0.436 4.131 4.556 0.018 0.000 0.292 29 H C 3.240 178.551 175.328 -0.028 0.000 1.100 29 H CA 3.543 59.582 56.048 -0.015 0.000 1.238 29 H CB -0.183 29.570 29.762 -0.014 0.000 1.355 29 H HN -0.046 8.415 8.280 0.301 0.000 0.484 30 S N -1.310 114.436 115.700 0.078 0.000 2.383 30 S HA -0.199 4.276 4.470 0.010 0.000 0.227 30 S C 1.636 176.213 174.600 -0.040 0.000 1.026 30 S CA 3.462 61.663 58.200 0.003 0.000 0.981 30 S CB -0.105 63.078 63.200 -0.027 0.000 0.818 30 S HN -0.173 8.191 8.310 0.084 -0.004 0.472 31 H N 3.474 122.444 119.070 -0.168 0.000 2.492 31 H HA -0.275 4.187 4.556 -0.158 0.000 0.296 31 H C 2.080 177.354 175.328 -0.089 0.000 1.095 31 H CA 3.195 59.131 56.048 -0.186 0.000 1.281 31 H CB -0.197 29.318 29.762 -0.412 0.000 1.374 31 H HN -0.119 7.959 8.280 -0.028 0.185 0.545 32 Q N -1.177 118.537 119.800 -0.143 0.000 2.439 32 Q HA -0.300 4.069 4.340 0.050 0.000 0.211 32 Q C 2.489 178.403 176.000 -0.144 0.000 0.978 32 Q CA 2.542 58.304 55.803 -0.070 0.000 0.897 32 Q CB -0.666 28.077 28.738 0.008 0.000 0.956 32 Q HN -0.121 7.974 8.270 -0.024 0.161 0.483 33 R N 0.238 120.627 120.500 -0.185 0.000 2.127 33 R HA -0.270 4.013 4.340 -0.095 0.000 0.238 33 R C 2.528 178.694 176.300 -0.224 0.000 1.134 33 R CA 3.149 59.157 56.100 -0.153 0.000 0.975 33 R CB -0.156 30.073 30.300 -0.119 0.000 0.865 33 R HN 0.278 8.249 8.270 -0.176 0.193 0.447 34 V N -5.625 114.037 119.914 -0.421 0.000 3.026 34 V HA -0.236 3.704 4.120 -0.299 0.000 0.265 34 V C 0.265 176.041 176.094 -0.529 0.000 1.121 34 V CA 2.601 64.600 62.300 -0.502 0.000 1.142 34 V CB -0.359 31.058 31.823 -0.678 0.000 0.730 34 V HN -0.356 7.499 8.190 -0.520 0.023 0.503 35 H N -1.067 117.924 119.070 -0.132 0.000 2.486 35 H HA 0.428 4.950 4.556 -0.057 0.000 0.284 35 H C -0.080 175.213 175.328 -0.058 0.000 1.103 35 H CA -1.459 54.543 56.048 -0.078 0.000 1.089 35 H CB -0.603 29.118 29.762 -0.069 0.000 1.603 35 H HN -0.126 7.751 8.280 -0.344 0.197 0.557 36 T N -1.254 113.296 114.554 -0.006 0.000 2.779 36 T HA -0.456 3.893 4.350 -0.001 0.000 0.348 36 T C 1.579 176.285 174.700 0.010 0.000 1.090 36 T CA 2.036 64.132 62.100 -0.006 0.000 1.111 36 T CB 0.544 69.394 68.868 -0.029 0.000 1.026 36 T HN -0.439 7.583 8.240 -0.072 0.174 0.547 37 G N 1.908 110.711 108.800 0.005 0.000 3.178 37 G HA2 -0.261 3.700 3.960 0.002 0.000 0.200 37 G HA3 -0.261 3.705 3.960 0.010 0.000 0.200 37 G C -1.256 173.648 174.900 0.007 0.000 1.831 37 G CA -0.194 44.910 45.100 0.006 0.000 1.470 37 G HN 0.223 8.513 8.290 0.000 0.000 0.591 38 E N 5.439 125.645 120.200 0.011 0.000 2.463 38 E HA -0.213 4.139 4.350 0.003 0.000 0.248 38 E C -0.884 175.718 176.600 0.002 0.000 1.106 38 E CA 0.408 56.811 56.400 0.005 0.000 0.946 38 E CB -0.023 29.680 29.700 0.004 0.000 0.971 38 E HN 0.141 8.512 8.360 0.019 0.000 0.478 39 K N 7.500 127.901 120.400 0.000 0.000 2.682 39 K HA 0.343 4.662 4.320 -0.001 0.000 0.189 39 K C -2.218 174.381 176.600 -0.001 0.000 1.062 39 K CA -3.405 52.882 56.287 -0.001 0.000 0.997 39 K CB 0.291 32.791 32.500 -0.000 0.000 1.405 39 K HN -0.001 8.249 8.250 0.001 0.000 0.588 40 P HA 0.146 4.565 4.420 -0.002 0.000 0.269 40 P C -0.199 177.101 177.300 -0.001 0.000 1.263 40 P CA -0.263 62.835 63.100 -0.003 0.000 0.813 40 P CB 0.504 32.201 31.700 -0.005 0.000 0.868 41 S N 4.458 120.157 115.700 -0.000 0.000 2.555 41 S HA -0.106 4.365 4.470 0.002 0.000 0.230 41 S C 0.537 175.138 174.600 0.001 0.000 0.978 41 S CA 0.760 58.960 58.200 0.001 0.000 0.934 41 S CB 0.266 63.467 63.200 0.001 0.000 0.766 41 S HN 0.212 8.522 8.310 -0.000 0.000 0.533 42 G N 0.964 109.765 108.800 0.001 0.000 2.685 42 G HA2 0.529 4.490 3.960 0.002 0.000 0.298 42 G HA3 0.529 4.489 3.960 0.001 0.000 0.298 42 G C -2.686 172.215 174.900 0.000 0.000 1.277 42 G CA -1.723 43.377 45.100 0.001 0.000 0.986 42 G HN -0.210 8.009 8.290 -0.000 0.071 0.487 43 P HA 0.183 4.603 4.420 0.000 0.000 0.273 43 P C -1.393 175.906 177.300 -0.001 0.000 1.250 43 P CA -0.673 62.427 63.100 0.000 0.000 0.793 43 P CB 1.240 32.941 31.700 0.002 0.000 1.011 44 S N -0.683 115.016 115.700 -0.002 0.000 2.578 44 S HA 0.196 4.664 4.470 -0.003 0.000 0.301 44 S C -0.243 174.356 174.600 -0.002 0.000 1.091 44 S CA -0.362 57.836 58.200 -0.003 0.000 1.032 44 S CB 1.898 65.095 63.200 -0.006 0.000 1.064 44 S HN -0.061 8.248 8.310 -0.001 0.000 0.508 45 S N 2.104 117.803 115.700 -0.003 0.000 2.339 45 S HA 0.107 4.576 4.470 -0.001 0.000 0.213 45 S C 0.680 175.279 174.600 -0.003 0.000 1.033 45 S CA 0.590 58.788 58.200 -0.002 0.000 0.950 45 S CB 0.320 63.518 63.200 -0.002 0.000 0.893 45 S HN 0.309 8.617 8.310 -0.003 0.000 0.492 46 G N 0.000 108.798 108.800 -0.004 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 46 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 46 G HN 0.000 8.288 8.290 -0.004 0.000 0.925