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 2yte_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEKP YSCAECKETF SDNNRLVQHQ KMHTVKSGPS SG 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 3.954 3.960 -0.009 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 S N 0.658 116.347 115.700 -0.018 0.000 2.671 2 S HA 0.147 4.605 4.470 -0.020 0.000 0.277 2 S C -0.684 173.897 174.600 -0.032 0.000 1.165 2 S CA -0.073 58.114 58.200 -0.023 0.000 0.822 2 S CB 1.963 65.150 63.200 -0.022 0.000 1.150 2 S HN -0.138 8.161 8.310 -0.019 0.000 0.479 3 S N 2.013 117.689 115.700 -0.040 0.000 2.328 3 S HA 0.140 4.574 4.470 -0.060 0.000 0.204 3 S C -1.149 173.404 174.600 -0.079 0.000 1.475 3 S CA -0.092 58.072 58.200 -0.060 0.000 1.148 3 S CB 0.023 63.186 63.200 -0.061 0.000 1.077 3 S HN 0.343 8.632 8.310 -0.036 0.000 0.479 4 G N 1.971 110.725 108.800 -0.077 0.000 2.299 4 G HA2 -0.070 3.819 3.960 -0.118 0.000 0.312 4 G HA3 -0.070 3.849 3.960 -0.068 0.000 0.312 4 G C -0.856 174.006 174.900 -0.063 0.000 1.654 4 G CA 0.728 45.778 45.100 -0.083 0.000 0.912 4 G HN -0.478 7.773 8.290 -0.065 0.000 0.667 5 S N 1.348 117.006 115.700 -0.069 0.000 3.549 5 S HA -0.461 3.980 4.470 -0.048 0.000 0.366 5 S C -0.863 173.714 174.600 -0.038 0.000 1.012 5 S CA 1.361 59.533 58.200 -0.047 0.000 1.141 5 S CB -0.162 63.018 63.200 -0.032 0.000 0.910 5 S HN 0.420 8.674 8.310 -0.093 0.000 0.471 6 S N 0.767 116.441 115.700 -0.044 0.000 2.789 6 S HA 0.157 4.612 4.470 -0.026 0.000 0.286 6 S C -0.983 173.599 174.600 -0.030 0.000 1.153 6 S CA -0.254 57.926 58.200 -0.033 0.000 1.084 6 S CB 0.561 63.742 63.200 -0.032 0.000 1.036 6 S HN -0.013 8.255 8.310 -0.059 0.006 0.484 7 G N 4.067 112.854 108.800 -0.022 0.000 2.661 7 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.685 7 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.685 7 G C -2.124 172.766 174.900 -0.016 0.000 1.298 7 G CA -0.591 44.499 45.100 -0.017 0.000 0.855 7 G HN -0.137 8.141 8.290 -0.020 0.000 0.560 8 E N 0.948 121.141 120.200 -0.011 0.000 2.158 8 E HA 0.205 4.549 4.350 -0.010 0.000 0.271 8 E C -1.082 175.515 176.600 -0.005 0.000 0.911 8 E CA -0.477 55.917 56.400 -0.010 0.000 0.767 8 E CB 1.007 30.700 29.700 -0.013 0.000 1.120 8 E HN 0.129 8.483 8.360 -0.009 0.000 0.405 9 K N 6.179 126.581 120.400 0.003 0.000 2.316 9 K HA 0.305 4.634 4.320 0.015 0.000 0.251 9 K C -1.325 175.255 176.600 -0.034 0.000 0.934 9 K CA -2.657 53.643 56.287 0.021 0.000 0.802 9 K CB 0.486 33.041 32.500 0.091 0.000 1.171 9 K HN 0.228 8.480 8.250 0.003 0.000 0.426 10 P HA -0.050 4.222 4.420 -0.246 0.000 0.239 10 P C -1.600 175.369 177.300 -0.553 0.000 1.184 10 P CA 0.700 63.564 63.100 -0.395 0.000 0.760 10 P CB 0.285 31.633 31.700 -0.587 0.000 0.884 11 Y N -1.064 119.285 120.300 0.082 0.000 2.332 11 Y HA 0.182 4.777 4.550 0.076 0.000 0.326 11 Y C -1.967 174.050 175.900 0.196 0.000 0.978 11 Y CA -1.865 56.304 58.100 0.115 0.000 1.205 11 Y CB 0.723 39.253 38.460 0.117 0.000 1.131 11 Y HN -0.514 7.701 8.280 0.058 0.100 0.462 12 S N 1.271 117.133 115.700 0.270 0.000 2.568 12 S HA 0.697 5.504 4.470 0.309 -0.151 0.293 12 S C -1.283 173.467 174.600 0.251 0.000 1.089 12 S CA -2.166 56.182 58.200 0.247 0.000 0.945 12 S CB 2.973 66.251 63.200 0.129 0.000 1.077 12 S HN 0.135 8.568 8.310 0.205 0.000 0.485 13 C N 2.730 122.200 119.300 0.284 0.000 2.264 13 C HA 0.236 4.840 4.460 0.240 0.000 0.324 13 C C -0.679 174.422 174.990 0.186 0.000 1.267 13 C CA -0.815 58.373 59.018 0.282 0.000 1.618 13 C CB 1.021 29.045 27.740 0.473 0.000 2.278 13 C HN 0.298 8.693 8.230 0.274 0.000 0.499 14 A N 5.937 128.836 122.820 0.132 0.000 2.503 14 A HA -0.024 4.341 4.320 0.076 0.000 0.263 14 A C -0.196 177.422 177.584 0.056 0.000 1.360 14 A CA 1.595 53.680 52.037 0.080 0.000 0.969 14 A CB -0.322 18.712 19.000 0.057 0.000 1.000 14 A HN 0.739 8.967 8.150 0.131 0.000 0.530 15 E N -1.603 118.641 120.200 0.075 0.000 2.713 15 E HA -0.036 4.298 4.350 -0.027 0.000 0.201 15 E C 0.090 176.701 176.600 0.019 0.000 0.935 15 E CA 0.802 57.198 56.400 -0.008 0.000 1.273 15 E CB 1.521 31.136 29.700 -0.142 0.000 1.221 15 E HN -0.012 8.310 8.360 0.143 0.124 0.547 16 C N -2.669 116.711 119.300 0.133 0.000 3.070 16 C HA 0.486 5.003 4.460 0.095 0.000 0.280 16 C C 0.057 175.128 174.990 0.135 0.000 1.264 16 C CA -0.623 58.493 59.018 0.164 0.000 1.690 16 C CB 1.724 29.665 27.740 0.335 0.000 2.049 16 C HN -0.214 8.158 8.230 0.237 0.000 0.636 17 K N -1.503 118.977 120.400 0.134 0.000 3.239 17 K HA -0.386 4.124 4.320 0.089 -0.136 0.270 17 K C -1.760 174.868 176.600 0.048 0.000 1.083 17 K CA 0.785 57.122 56.287 0.083 0.000 0.782 17 K CB -3.607 28.922 32.500 0.048 0.000 1.290 17 K HN -0.048 8.252 8.250 0.162 0.047 0.474 18 E N -1.518 118.721 120.200 0.065 0.000 2.207 18 E HA 0.155 4.398 4.350 -0.179 0.000 0.270 18 E C -1.454 175.000 176.600 -0.244 0.000 0.927 18 E CA -1.598 54.707 56.400 -0.158 0.000 0.799 18 E CB 2.935 32.464 29.700 -0.286 0.000 1.172 18 E HN -0.169 8.300 8.360 0.181 0.000 0.404 19 T N -0.438 113.833 114.554 -0.472 0.000 2.925 19 T HA 0.521 5.019 4.350 0.007 -0.144 0.285 19 T C -0.687 173.596 174.700 -0.695 0.000 1.021 19 T CA -1.633 60.283 62.100 -0.307 0.000 1.042 19 T CB 1.378 70.164 68.868 -0.136 0.000 1.037 19 T HN 0.105 8.062 8.240 -0.471 0.000 0.481 20 F N 2.094 122.060 119.950 0.027 0.000 2.745 20 F HA 0.252 4.771 4.527 -0.014 0.000 0.343 20 F C -0.511 175.369 175.800 0.133 0.000 1.196 20 F CA -1.101 56.916 58.000 0.027 0.000 1.021 20 F CB 1.801 40.782 39.000 -0.032 0.000 1.297 20 F HN 0.236 8.741 8.300 0.340 0.000 0.486 21 S N 1.259 117.078 115.700 0.199 0.000 2.402 21 S HA -0.262 4.324 4.470 0.193 0.000 0.233 21 S C -0.638 174.122 174.600 0.267 0.000 1.030 21 S CA 1.924 60.240 58.200 0.193 0.000 1.003 21 S CB 0.170 63.427 63.200 0.095 0.000 0.813 21 S HN 0.264 8.634 8.310 0.100 0.000 0.477 22 D N -2.488 118.018 120.400 0.176 0.000 2.481 22 D HA 0.197 4.905 4.640 0.112 0.000 0.244 22 D C -0.089 176.020 176.300 -0.319 0.000 1.057 22 D CA -0.750 53.264 54.000 0.022 0.000 0.848 22 D CB 1.334 42.139 40.800 0.009 0.000 1.388 22 D HN -0.471 7.975 8.370 0.172 0.027 0.475 23 N N 2.754 120.983 118.700 -0.785 0.000 2.058 23 N HA -0.432 3.348 4.740 -1.600 0.000 0.191 23 N C 1.022 176.250 175.510 -0.471 0.000 1.037 23 N CA 3.580 55.985 53.050 -1.076 0.000 0.848 23 N CB 0.200 38.159 38.487 -0.879 0.000 1.021 23 N HN 0.537 8.595 8.380 -0.537 0.000 0.422 24 N N -0.160 118.375 118.700 -0.274 0.000 2.106 24 N HA -0.428 4.221 4.740 -0.152 0.000 0.200 24 N C 1.940 177.360 175.510 -0.149 0.000 1.014 24 N CA 3.808 56.760 53.050 -0.162 0.000 0.891 24 N CB -0.828 37.603 38.487 -0.092 0.000 1.069 24 N HN 0.415 8.646 8.380 -0.248 0.000 0.490 25 R N -2.029 118.409 120.500 -0.104 0.000 2.103 25 R HA -0.336 4.008 4.340 0.006 0.000 0.242 25 R C 2.429 178.614 176.300 -0.191 0.000 1.142 25 R CA 3.305 59.395 56.100 -0.017 0.000 0.960 25 R CB -0.530 29.866 30.300 0.160 0.000 0.858 25 R HN 0.237 8.452 8.270 -0.092 0.000 0.439 26 L N -0.214 120.716 121.223 -0.488 0.000 2.017 26 L HA -0.257 2.909 4.340 -1.958 0.000 0.208 26 L C 1.363 177.958 176.870 -0.459 0.000 1.073 26 L CA 3.196 57.450 54.840 -0.976 0.000 0.745 26 L CB -0.324 41.248 42.059 -0.811 0.000 0.894 26 L HN -0.095 7.818 8.230 -0.368 0.096 0.432 27 V N -0.377 119.355 119.914 -0.303 0.000 2.250 27 V HA -0.598 3.425 4.120 -0.161 0.000 0.250 27 V C 2.428 178.437 176.094 -0.141 0.000 1.060 27 V CA 3.793 65.984 62.300 -0.182 0.000 1.030 27 V CB -1.216 30.520 31.823 -0.145 0.000 0.643 27 V HN 0.279 8.163 8.190 -0.327 0.110 0.445 28 Q N -2.280 117.447 119.800 -0.121 0.000 2.167 28 Q HA -0.367 3.925 4.340 -0.079 0.000 0.202 28 Q C 2.469 178.413 176.000 -0.093 0.000 0.970 28 Q CA 3.139 58.892 55.803 -0.083 0.000 0.855 28 Q CB -0.099 28.610 28.738 -0.048 0.000 0.911 28 Q HN -0.248 7.944 8.270 -0.130 0.000 0.438 29 H N 0.701 119.639 119.070 -0.220 0.000 2.423 29 H HA -0.226 4.224 4.556 -0.176 0.000 0.297 29 H C 2.170 177.319 175.328 -0.299 0.000 1.075 29 H CA 2.874 58.776 56.048 -0.243 0.000 1.342 29 H CB -0.018 29.584 29.762 -0.266 0.000 1.395 29 H HN -0.338 7.776 8.280 -0.091 0.111 0.530 30 Q N -1.498 118.153 119.800 -0.249 0.000 2.020 30 Q HA -0.371 3.915 4.340 -0.090 0.000 0.202 30 Q C 2.613 178.527 176.000 -0.144 0.000 0.982 30 Q CA 3.229 58.940 55.803 -0.153 0.000 0.838 30 Q CB 0.169 28.870 28.738 -0.061 0.000 0.899 30 Q HN 0.315 8.369 8.270 -0.167 0.116 0.423 31 K N -1.121 119.202 120.400 -0.127 0.000 2.097 31 K HA -0.187 4.105 4.320 -0.048 0.000 0.205 31 K C 2.376 178.910 176.600 -0.109 0.000 1.050 31 K CA 2.504 58.740 56.287 -0.085 0.000 0.938 31 K CB -0.480 31.980 32.500 -0.067 0.000 0.718 31 K HN -0.734 7.440 8.250 -0.126 0.000 0.442 32 M N -1.912 117.572 119.600 -0.192 0.000 2.255 32 M HA -0.387 4.024 4.480 -0.115 0.000 0.259 32 M C 1.025 177.216 176.300 -0.181 0.000 1.071 32 M CA 3.163 58.344 55.300 -0.198 0.000 1.074 32 M CB -0.141 32.305 32.600 -0.257 0.000 1.384 32 M HN -0.464 7.696 8.290 -0.216 0.000 0.415 33 H N -4.599 114.366 119.070 -0.175 0.000 2.389 33 H HA -0.091 4.392 4.556 -0.121 0.000 0.299 33 H C 1.416 176.699 175.328 -0.075 0.000 1.081 33 H CA 1.934 57.902 56.048 -0.134 0.000 1.345 33 H CB 0.487 30.158 29.762 -0.151 0.000 1.393 33 H HN -0.679 7.270 8.280 -0.306 0.147 0.520 34 T N -1.304 113.282 114.554 0.053 0.000 3.262 34 T HA 0.154 4.520 4.350 0.027 0.000 0.374 34 T C -0.806 173.895 174.700 0.001 0.000 1.504 34 T CA -0.927 61.186 62.100 0.022 0.000 1.158 34 T CB -0.803 68.073 68.868 0.012 0.000 1.157 34 T HN -0.135 7.988 8.240 0.027 0.133 0.644 35 V N -0.573 119.343 119.914 0.003 0.000 2.435 35 V HA 0.360 4.474 4.120 -0.010 0.000 0.290 35 V C -0.466 175.628 176.094 -0.001 0.000 1.030 35 V CA -0.779 61.519 62.300 -0.005 0.000 0.881 35 V CB 1.144 32.963 31.823 -0.007 0.000 0.983 35 V HN -0.574 7.624 8.190 0.012 0.000 0.445 36 K N 5.067 125.465 120.400 -0.004 0.000 3.123 36 K HA 0.144 4.463 4.320 -0.001 0.000 0.209 36 K C -0.404 176.195 176.600 -0.003 0.000 1.132 36 K CA 0.295 56.581 56.287 -0.002 0.000 0.992 36 K CB 0.067 32.565 32.500 -0.003 0.000 0.773 36 K HN 0.486 8.733 8.250 -0.006 0.000 0.458 37 S N -1.089 114.609 115.700 -0.003 0.000 2.979 37 S HA 0.118 4.586 4.470 -0.003 0.000 0.243 37 S C 0.093 174.692 174.600 -0.002 0.000 1.036 37 S CA 0.144 58.342 58.200 -0.003 0.000 0.846 37 S CB 0.901 64.097 63.200 -0.005 0.000 0.806 37 S HN 0.062 8.370 8.310 -0.003 0.000 0.568 38 G N 2.215 111.015 108.800 -0.001 0.000 2.524 38 G HA2 0.342 4.302 3.960 0.000 0.000 0.310 38 G HA3 0.342 4.302 3.960 -0.000 0.000 0.310 38 G C -2.656 172.246 174.900 0.002 0.000 1.279 38 G CA -0.864 44.236 45.100 0.000 0.000 0.974 38 G HN -0.373 7.916 8.290 -0.002 0.000 0.484 39 P HA 0.210 4.633 4.420 0.005 0.000 0.272 39 P C -0.316 176.988 177.300 0.006 0.000 1.240 39 P CA -1.062 62.041 63.100 0.005 0.000 0.791 39 P CB 1.045 32.748 31.700 0.004 0.000 0.978 40 S N 1.063 116.768 115.700 0.009 0.000 2.614 40 S HA -0.127 4.350 4.470 0.012 0.000 0.251 40 S C 0.147 174.752 174.600 0.009 0.000 1.388 40 S CA 0.766 58.973 58.200 0.011 0.000 0.973 40 S CB 0.636 63.844 63.200 0.014 0.000 0.926 40 S HN -0.036 8.280 8.310 0.009 0.000 0.580 41 S N -0.139 115.568 115.700 0.011 0.000 2.591 41 S HA 0.029 4.503 4.470 0.007 0.000 0.235 41 S C 0.538 175.143 174.600 0.009 0.000 1.074 41 S CA 0.409 58.614 58.200 0.009 0.000 0.925 41 S CB 0.324 63.529 63.200 0.009 0.000 0.818 41 S HN 0.189 8.506 8.310 0.013 0.000 0.535 42 G N 0.000 108.807 108.800 0.011 0.000 5.446 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 42 G CA 0.000 45.106 45.100 0.010 0.000 0.502 42 G HN 0.000 8.298 8.290 0.013 0.000 0.925