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 2yso_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSRE KSHQCRECGE IFFQYVSLIE HQVLHMGQKN 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.897 114.802 115.700 -0.001 0.000 3.682 2 S HA -0.177 4.292 4.470 -0.001 0.000 0.354 2 S C -0.022 174.576 174.600 -0.002 0.000 1.034 2 S CA 0.925 59.124 58.200 -0.001 0.000 1.084 2 S CB -0.452 62.747 63.200 -0.001 0.000 0.903 2 S HN 0.372 8.682 8.310 -0.001 0.000 0.470 3 S N -1.074 114.624 115.700 -0.002 0.000 2.726 3 S HA 0.201 4.669 4.470 -0.003 0.000 0.308 3 S C 0.635 175.233 174.600 -0.004 0.000 1.115 3 S CA -0.286 57.912 58.200 -0.003 0.000 0.965 3 S CB 1.424 64.622 63.200 -0.003 0.000 1.145 3 S HN -0.591 7.718 8.310 -0.002 0.000 0.532 4 G N 1.750 110.547 108.800 -0.005 0.000 2.799 4 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.200 4 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.200 4 G C -0.344 174.551 174.900 -0.008 0.000 1.206 4 G CA -0.399 44.697 45.100 -0.007 0.000 0.827 4 G HN 0.276 8.563 8.290 -0.005 0.000 0.511 5 S N 3.677 119.372 115.700 -0.008 0.000 2.489 5 S HA 0.148 4.611 4.470 -0.012 0.000 0.277 5 S C -0.824 173.771 174.600 -0.008 0.000 1.230 5 S CA 0.247 58.441 58.200 -0.010 0.000 1.053 5 S CB 0.498 63.692 63.200 -0.010 0.000 0.955 5 S HN -0.064 8.242 8.310 -0.007 0.000 0.488 6 S N 5.487 121.182 115.700 -0.009 0.000 2.566 6 S HA 0.151 4.617 4.470 -0.006 0.000 0.324 6 S C 0.216 174.812 174.600 -0.007 0.000 1.081 6 S CA -0.297 57.899 58.200 -0.007 0.000 1.105 6 S CB 1.283 64.479 63.200 -0.006 0.000 0.981 6 S HN 0.348 8.652 8.310 -0.010 0.000 0.464 7 G N 4.923 113.719 108.800 -0.006 0.000 2.602 7 G HA2 -0.413 3.544 3.960 -0.005 0.000 0.306 7 G HA3 -0.413 3.545 3.960 -0.005 0.000 0.306 7 G C -0.757 174.138 174.900 -0.007 0.000 1.301 7 G CA 0.044 45.140 45.100 -0.006 0.000 0.974 7 G HN 0.329 8.615 8.290 -0.005 0.000 0.547 8 S N 3.417 119.113 115.700 -0.006 0.000 2.448 8 S HA -0.018 4.446 4.470 -0.010 0.000 0.279 8 S C -0.660 173.934 174.600 -0.009 0.000 1.195 8 S CA 0.146 58.341 58.200 -0.008 0.000 1.051 8 S CB 0.034 63.231 63.200 -0.005 0.000 0.948 8 S HN -0.036 8.271 8.310 -0.005 0.000 0.493 9 R N 5.523 126.014 120.500 -0.014 0.000 2.574 9 R HA 0.204 4.537 4.340 -0.011 0.000 0.288 9 R C -0.637 175.647 176.300 -0.026 0.000 1.004 9 R CA -1.261 54.829 56.100 -0.017 0.000 0.895 9 R CB 2.136 32.425 30.300 -0.018 0.000 1.191 9 R HN 0.142 8.402 8.270 -0.017 0.000 0.444 10 E N 3.774 123.960 120.200 -0.023 0.000 2.604 10 E HA -0.277 4.056 4.350 -0.028 0.000 0.267 10 E C -0.407 176.149 176.600 -0.073 0.000 0.970 10 E CA 1.117 57.496 56.400 -0.035 0.000 0.956 10 E CB 0.312 30.001 29.700 -0.018 0.000 0.939 10 E HN 0.179 8.532 8.360 -0.013 0.000 0.465 11 K N 3.804 124.135 120.400 -0.115 0.000 2.394 11 K HA 0.233 4.467 4.320 -0.142 0.000 0.260 11 K C -0.194 176.208 176.600 -0.330 0.000 0.967 11 K CA -0.739 55.437 56.287 -0.184 0.000 0.855 11 K CB 1.192 33.589 32.500 -0.171 0.000 1.101 11 K HN 0.118 8.306 8.250 -0.103 0.000 0.433 12 S N 3.021 118.550 115.700 -0.285 0.000 2.614 12 S HA 0.018 4.259 4.470 -0.382 0.000 0.265 12 S C -0.252 174.124 174.600 -0.374 0.000 1.303 12 S CA 0.086 58.090 58.200 -0.327 0.000 1.000 12 S CB 0.847 63.916 63.200 -0.218 0.000 0.935 12 S HN 0.323 8.515 8.310 -0.198 0.000 0.551 13 H N 2.302 121.337 119.070 -0.058 0.000 2.736 13 H HA 0.213 4.805 4.556 0.060 0.000 0.271 13 H C -2.039 173.309 175.328 0.032 0.000 1.184 13 H CA -1.082 54.990 56.048 0.039 0.000 1.378 13 H CB -0.118 29.715 29.762 0.118 0.000 1.428 13 H HN 0.394 8.588 8.280 -0.143 0.000 0.500 14 Q N 3.170 123.038 119.800 0.114 0.000 2.266 14 Q HA 0.392 4.931 4.340 0.010 -0.193 0.261 14 Q C -0.727 175.339 176.000 0.109 0.000 0.985 14 Q CA -1.403 54.433 55.803 0.055 0.000 0.873 14 Q CB 2.598 31.334 28.738 -0.002 0.000 1.306 14 Q HN 0.295 8.625 8.270 0.099 0.000 0.447 15 C N 8.381 127.743 119.300 0.103 0.000 2.376 15 C HA 0.349 4.916 4.460 0.178 0.000 0.341 15 C C 0.496 175.565 174.990 0.132 0.000 1.106 15 C CA -2.276 56.844 59.018 0.170 0.000 1.631 15 C CB -1.556 26.352 27.740 0.281 0.000 1.649 15 C HN 0.593 8.848 8.230 0.042 0.000 0.456 16 R N 5.477 126.029 120.500 0.086 0.000 2.198 16 R HA -0.528 3.835 4.340 0.038 0.000 0.258 16 R C 0.368 176.701 176.300 0.055 0.000 1.173 16 R CA 3.461 59.593 56.100 0.053 0.000 0.991 16 R CB -0.097 30.226 30.300 0.038 0.000 0.879 16 R HN 0.250 8.570 8.270 0.083 0.000 0.460 17 E N -2.805 117.441 120.200 0.076 0.000 2.055 17 E HA -0.260 4.064 4.350 -0.043 0.000 0.209 17 E C 1.341 177.958 176.600 0.028 0.000 1.036 17 E CA 2.515 58.920 56.400 0.009 0.000 0.849 17 E CB -0.072 29.610 29.700 -0.030 0.000 0.767 17 E HN -0.069 8.320 8.360 0.107 0.035 0.461 18 C N -5.694 113.706 119.300 0.166 0.000 2.628 18 C HA 0.236 4.757 4.460 0.102 0.000 0.393 18 C C 0.791 175.837 174.990 0.094 0.000 1.328 18 C CA -0.482 58.635 59.018 0.165 0.000 2.079 18 C CB 2.659 30.599 27.740 0.335 0.000 2.663 18 C HN -0.362 8.032 8.230 0.273 0.000 0.557 19 G N 3.176 112.024 108.800 0.079 0.000 3.035 19 G HA2 -0.271 3.692 3.960 0.004 0.000 0.214 19 G HA3 -0.271 3.692 3.960 0.004 0.000 0.214 19 G C -2.019 172.845 174.900 -0.061 0.000 1.063 19 G CA 0.041 45.145 45.100 0.008 0.000 1.109 19 G HN -0.127 8.240 8.290 0.127 0.000 0.563 20 E N 0.500 120.624 120.200 -0.126 0.000 2.290 20 E HA 0.236 4.401 4.350 -0.308 0.000 0.274 20 E C -1.592 174.706 176.600 -0.504 0.000 0.889 20 E CA -1.963 54.226 56.400 -0.351 0.000 0.760 20 E CB 3.055 32.485 29.700 -0.450 0.000 1.206 20 E HN -0.271 8.051 8.360 -0.064 0.000 0.419 21 I N 3.899 124.135 120.570 -0.558 0.000 2.385 21 I HA 0.335 4.506 4.170 -0.283 -0.171 0.294 21 I C -0.185 175.526 176.117 -0.676 0.000 0.988 21 I CA -0.510 60.520 61.300 -0.450 0.000 1.265 21 I CB 1.139 38.975 38.000 -0.273 0.000 1.388 21 I HN 0.369 8.290 8.210 -0.483 0.000 0.480 22 F N 4.747 124.660 119.950 -0.061 0.000 2.664 22 F HA 0.241 4.817 4.527 0.082 0.000 0.329 22 F C -1.192 174.585 175.800 -0.038 0.000 1.090 22 F CA -0.882 57.126 58.000 0.014 0.000 0.978 22 F CB 3.156 42.163 39.000 0.013 0.000 1.378 22 F HN 0.066 8.359 8.300 -0.012 0.000 0.495 23 F N -1.617 118.528 119.950 0.325 0.000 2.549 23 F HA 0.057 4.731 4.527 0.244 0.000 0.275 23 F C 0.134 176.088 175.800 0.257 0.000 0.990 23 F CA 1.086 59.231 58.000 0.242 0.000 1.274 23 F CB 1.725 40.815 39.000 0.150 0.000 1.064 23 F HN -0.056 8.613 8.300 0.616 0.000 0.715 24 Q N -0.032 119.987 119.800 0.365 0.000 2.295 24 Q HA 0.039 4.525 4.340 0.244 0.000 0.259 24 Q C 0.484 176.542 176.000 0.096 0.000 0.976 24 Q CA -0.703 55.227 55.803 0.211 0.000 0.923 24 Q CB 0.418 29.230 28.738 0.123 0.000 1.185 24 Q HN -0.170 8.328 8.270 0.380 0.000 0.410 25 Y N 7.635 127.898 120.300 -0.061 0.000 2.139 25 Y HA -0.499 3.677 4.550 -0.623 0.000 0.282 25 Y C 1.163 176.939 175.900 -0.207 0.000 1.179 25 Y CA 3.858 61.796 58.100 -0.271 0.000 1.161 25 Y CB -0.301 38.063 38.460 -0.159 0.000 0.970 25 Y HN 0.703 9.141 8.280 0.264 0.000 0.511 26 V N -1.920 117.914 119.914 -0.133 0.000 2.324 26 V HA -0.577 3.386 4.120 -0.262 0.000 0.250 26 V C 2.312 178.230 176.094 -0.294 0.000 1.060 26 V CA 4.278 66.455 62.300 -0.205 0.000 1.042 26 V CB -0.588 31.186 31.823 -0.081 0.000 0.650 26 V HN -0.150 8.054 8.190 0.035 0.008 0.450 27 S N -1.115 114.409 115.700 -0.293 0.000 2.374 27 S HA -0.315 3.905 4.470 -0.416 0.000 0.227 27 S C 1.881 176.082 174.600 -0.665 0.000 1.037 27 S CA 3.508 61.410 58.200 -0.498 0.000 1.024 27 S CB -0.367 62.505 63.200 -0.546 0.000 0.861 27 S HN -0.328 7.761 8.310 -0.189 0.107 0.456 28 L N 2.229 123.129 121.223 -0.538 0.000 1.971 28 L HA -0.169 3.981 4.340 -0.315 0.000 0.208 28 L C 1.056 177.737 176.870 -0.314 0.000 1.083 28 L CA 2.883 57.504 54.840 -0.365 0.000 0.753 28 L CB -0.050 41.840 42.059 -0.282 0.000 0.893 28 L HN -0.762 7.096 8.230 -0.467 0.091 0.436 29 I N -1.310 118.941 120.570 -0.530 0.000 2.229 29 I HA -0.620 3.351 4.170 -0.331 0.000 0.250 29 I C 1.531 177.491 176.117 -0.263 0.000 1.096 29 I CA 3.585 64.621 61.300 -0.440 0.000 1.358 29 I CB 0.023 37.639 38.000 -0.639 0.000 1.047 29 I HN -0.380 7.342 8.210 -0.813 0.000 0.422 30 E N -1.695 118.347 120.200 -0.264 0.000 2.051 30 E HA -0.319 3.933 4.350 -0.163 0.000 0.189 30 E C 2.214 178.707 176.600 -0.179 0.000 0.979 30 E CA 2.750 59.034 56.400 -0.193 0.000 0.803 30 E CB -0.041 29.549 29.700 -0.184 0.000 0.761 30 E HN -0.031 8.012 8.360 -0.329 0.120 0.451 31 H N 1.884 120.772 119.070 -0.304 0.000 2.319 31 H HA -0.366 4.031 4.556 -0.264 0.000 0.297 31 H C 2.292 177.484 175.328 -0.227 0.000 1.097 31 H CA 3.389 59.264 56.048 -0.288 0.000 1.285 31 H CB -0.103 29.439 29.762 -0.367 0.000 1.368 31 H HN -0.209 7.772 8.280 -0.202 0.179 0.495 32 Q N -2.988 116.634 119.800 -0.297 0.000 2.156 32 Q HA -0.399 3.819 4.340 -0.202 0.000 0.211 32 Q C 2.583 178.449 176.000 -0.223 0.000 0.995 32 Q CA 3.213 58.886 55.803 -0.217 0.000 0.877 32 Q CB -0.497 28.214 28.738 -0.045 0.000 0.920 32 Q HN 0.119 8.334 8.270 -0.091 0.000 0.416 33 V N -1.030 118.765 119.914 -0.198 0.000 2.287 33 V HA -0.469 3.597 4.120 -0.091 0.000 0.248 33 V C 1.830 177.826 176.094 -0.164 0.000 1.053 33 V CA 3.443 65.659 62.300 -0.140 0.000 1.027 33 V CB -0.263 31.490 31.823 -0.116 0.000 0.646 33 V HN -0.495 7.465 8.190 -0.194 0.114 0.447 34 L N -2.447 118.620 121.223 -0.261 0.000 2.034 34 L HA -0.476 3.775 4.340 -0.149 0.000 0.217 34 L C 1.950 178.708 176.870 -0.186 0.000 1.077 34 L CA 2.888 57.582 54.840 -0.245 0.000 0.769 34 L CB -0.923 40.937 42.059 -0.331 0.000 0.890 34 L HN -0.491 7.477 8.230 -0.303 0.080 0.435 35 H N -3.535 115.406 119.070 -0.215 0.000 2.265 35 H HA -0.235 4.261 4.556 -0.101 0.000 0.293 35 H C 0.509 175.787 175.328 -0.083 0.000 1.089 35 H CA 1.786 57.752 56.048 -0.136 0.000 1.244 35 H CB -0.143 29.533 29.762 -0.143 0.000 1.355 35 H HN -0.418 7.526 8.280 -0.561 -0.001 0.485 36 M N -2.115 117.518 119.600 0.056 0.000 2.217 36 M HA 0.046 4.539 4.480 0.021 0.000 0.354 36 M C -0.881 175.416 176.300 -0.006 0.000 1.225 36 M CA 0.780 56.089 55.300 0.016 0.000 1.137 36 M CB 0.997 33.598 32.600 0.002 0.000 1.576 36 M HN -0.817 7.500 8.290 0.046 0.000 0.461 37 G N 1.587 110.385 108.800 -0.004 0.000 3.393 37 G HA2 -0.094 3.921 3.960 -0.009 0.000 0.676 37 G HA3 -0.094 3.856 3.960 -0.017 0.000 0.676 37 G C -2.003 172.895 174.900 -0.005 0.000 1.224 37 G CA -0.483 44.611 45.100 -0.009 0.000 1.109 37 G HN -0.057 8.234 8.290 0.001 0.000 0.519 38 Q N 3.638 123.436 119.800 -0.003 0.000 2.386 38 Q HA 0.117 4.456 4.340 -0.001 0.000 0.274 38 Q C -0.806 175.193 176.000 -0.002 0.000 1.011 38 Q CA -1.174 54.628 55.803 -0.001 0.000 0.867 38 Q CB 3.016 31.755 28.738 0.003 0.000 1.409 38 Q HN -0.310 8.014 8.270 -0.004 -0.057 0.395 39 K N -0.528 119.871 120.400 -0.002 0.000 3.096 39 K HA -0.272 4.048 4.320 -0.001 0.000 0.266 39 K C -1.245 175.353 176.600 -0.003 0.000 1.043 39 K CA 0.700 56.986 56.287 -0.002 0.000 0.758 39 K CB -1.337 31.162 32.500 -0.001 0.000 1.260 39 K HN 0.427 8.676 8.250 -0.001 0.000 0.481 40 N N -1.723 116.975 118.700 -0.005 0.000 2.612 40 N HA 0.005 4.742 4.740 -0.005 0.000 0.224 40 N C -0.623 174.884 175.510 -0.006 0.000 1.051 40 N CA 0.534 53.580 53.050 -0.006 0.000 0.889 40 N CB 0.410 38.892 38.487 -0.008 0.000 1.449 40 N HN -0.279 8.098 8.380 -0.005 0.000 0.442 41 S N 0.968 116.664 115.700 -0.006 0.000 2.438 41 S HA 0.225 4.692 4.470 -0.006 0.000 0.316 41 S C 0.239 174.836 174.600 -0.005 0.000 1.084 41 S CA -0.313 57.884 58.200 -0.006 0.000 1.107 41 S CB 0.441 63.636 63.200 -0.008 0.000 0.981 41 S HN -0.340 7.966 8.310 -0.007 0.000 0.466 42 G N 4.156 112.954 108.800 -0.004 0.000 2.702 42 G HA2 0.473 4.431 3.960 -0.002 0.000 0.254 42 G HA3 0.473 4.431 3.960 -0.002 0.000 0.254 42 G C -2.993 171.905 174.900 -0.003 0.000 1.380 42 G CA -1.389 43.709 45.100 -0.003 0.000 1.042 42 G HN -0.244 8.043 8.290 -0.004 0.000 0.557 43 P HA 0.035 4.454 4.420 -0.002 0.000 0.271 43 P C -0.280 177.019 177.300 -0.002 0.000 1.216 43 P CA -0.219 62.880 63.100 -0.002 0.000 0.776 43 P CB 0.528 32.227 31.700 -0.001 0.000 0.881 44 S N 1.684 117.382 115.700 -0.002 0.000 3.706 44 S HA -0.338 4.131 4.470 -0.002 0.000 0.363 44 S C 0.115 174.713 174.600 -0.003 0.000 0.999 44 S CA 0.617 58.815 58.200 -0.002 0.000 1.143 44 S CB -0.308 62.891 63.200 -0.002 0.000 0.902 44 S HN 0.463 8.772 8.310 -0.002 0.000 0.476 45 S N 1.803 117.501 115.700 -0.003 0.000 3.149 45 S HA 0.038 4.506 4.470 -0.004 0.000 0.228 45 S C 0.292 174.889 174.600 -0.005 0.000 1.393 45 S CA -0.113 58.084 58.200 -0.004 0.000 1.224 45 S CB -1.281 61.916 63.200 -0.005 0.000 1.112 45 S HN 0.253 8.561 8.310 -0.003 0.000 0.502 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 3.957 3.960 -0.005 0.000 0.244 46 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 46 G HN 0.000 8.204 8.290 -0.003 0.084 0.925