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 2yrj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGE KPYRCGECGK AFAQKANLTQ HQRIHTGEKP 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 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 2.774 118.476 115.700 0.003 0.000 2.416 2 S HA 0.428 4.901 4.470 0.005 0.000 0.287 2 S C -0.586 174.017 174.600 0.005 0.000 1.139 2 S CA 0.346 58.548 58.200 0.004 0.000 1.058 2 S CB 0.996 64.198 63.200 0.003 0.000 0.967 2 S HN 0.127 8.439 8.310 0.003 0.000 0.495 3 S N 3.254 118.958 115.700 0.006 0.000 2.667 3 S HA 0.361 4.835 4.470 0.006 0.000 0.292 3 S C 0.216 174.821 174.600 0.008 0.000 1.126 3 S CA -0.194 58.010 58.200 0.007 0.000 0.881 3 S CB 0.939 64.144 63.200 0.008 0.000 1.132 3 S HN 0.149 8.463 8.310 0.007 0.000 0.492 4 G N 0.750 109.555 108.800 0.008 0.000 2.849 4 G HA2 0.176 4.141 3.960 0.007 0.000 0.174 4 G HA3 0.176 4.141 3.960 0.007 0.000 0.174 4 G C -1.417 173.489 174.900 0.010 0.000 1.370 4 G CA -0.362 44.743 45.100 0.008 0.000 1.040 4 G HN 0.127 8.422 8.290 0.008 0.000 0.582 5 S N 0.483 116.188 115.700 0.009 0.000 2.423 5 S HA 0.166 4.644 4.470 0.013 0.000 0.317 5 S C -0.296 174.312 174.600 0.012 0.000 1.065 5 S CA -0.405 57.802 58.200 0.011 0.000 1.111 5 S CB 0.383 63.588 63.200 0.008 0.000 0.968 5 S HN -0.249 8.066 8.310 0.008 0.000 0.474 6 S N 6.303 122.012 115.700 0.016 0.000 2.549 6 S HA -0.056 4.423 4.470 0.015 0.000 0.286 6 S C 0.557 175.168 174.600 0.017 0.000 1.314 6 S CA -0.354 57.856 58.200 0.017 0.000 1.062 6 S CB 0.424 63.636 63.200 0.022 0.000 0.865 6 S HN 0.374 8.694 8.310 0.018 0.000 0.498 7 G N 3.330 112.139 108.800 0.015 0.000 2.605 7 G HA2 0.021 3.988 3.960 0.012 0.000 0.301 7 G HA3 0.021 3.988 3.960 0.013 0.000 0.301 7 G C -0.883 174.029 174.900 0.019 0.000 0.881 7 G CA -0.071 45.037 45.100 0.014 0.000 1.553 7 G HN 0.190 8.488 8.290 0.015 0.000 0.483 8 T N 2.761 117.328 114.554 0.021 0.000 2.886 8 T HA 0.242 4.610 4.350 0.029 0.000 0.292 8 T C 0.707 175.420 174.700 0.021 0.000 1.012 8 T CA -1.438 60.678 62.100 0.028 0.000 0.982 8 T CB 2.333 71.226 68.868 0.041 0.000 1.018 8 T HN -0.663 7.588 8.240 0.018 0.000 0.451 9 G N 3.650 112.463 108.800 0.021 0.000 2.580 9 G HA2 0.052 4.016 3.960 0.006 0.000 0.225 9 G HA3 0.052 4.018 3.960 0.009 0.000 0.225 9 G C -0.934 173.972 174.900 0.010 0.000 1.521 9 G CA -0.893 44.214 45.100 0.011 0.000 1.068 9 G HN 0.099 8.404 8.290 0.025 0.000 0.564 10 E N -1.170 119.031 120.200 0.001 0.000 2.478 10 E HA -0.164 4.179 4.350 -0.012 0.000 0.262 10 E C -0.622 175.984 176.600 0.009 0.000 1.243 10 E CA 1.012 57.408 56.400 -0.006 0.000 1.039 10 E CB 0.560 30.250 29.700 -0.016 0.000 0.983 10 E HN 0.019 8.378 8.360 -0.002 0.000 0.479 11 K N 0.315 120.717 120.400 0.003 0.000 2.449 11 K HA 0.222 4.596 4.320 0.091 0.000 0.257 11 K C -1.539 175.064 176.600 0.005 0.000 0.989 11 K CA -1.453 54.861 56.287 0.045 0.000 0.916 11 K CB 0.180 32.705 32.500 0.042 0.000 1.136 11 K HN 0.185 8.426 8.250 -0.015 0.000 0.439 12 P HA -0.107 4.223 4.420 -0.151 0.000 0.219 12 P C -0.661 176.495 177.300 -0.241 0.000 1.150 12 P CA 0.932 63.893 63.100 -0.232 0.000 0.814 12 P CB 0.473 31.909 31.700 -0.439 0.000 0.787 13 Y N -0.974 119.360 120.300 0.057 0.000 2.359 13 Y HA -0.091 4.497 4.550 0.063 0.000 0.334 13 Y C -0.991 174.971 175.900 0.103 0.000 1.058 13 Y CA -0.093 58.057 58.100 0.083 0.000 1.244 13 Y CB 0.434 38.959 38.460 0.108 0.000 1.187 13 Y HN -0.736 7.572 8.280 0.046 0.000 0.510 14 R N 4.471 125.096 120.500 0.209 0.000 2.502 14 R HA 0.446 5.037 4.340 0.156 -0.157 0.300 14 R C -0.944 175.456 176.300 0.167 0.000 0.984 14 R CA -1.715 54.475 56.100 0.150 0.000 0.882 14 R CB 2.736 33.075 30.300 0.065 0.000 1.180 14 R HN 0.111 8.492 8.270 0.185 0.000 0.444 15 C N 6.325 125.749 119.300 0.207 0.000 2.674 15 C HA -0.059 4.542 4.460 0.235 0.000 0.405 15 C C 0.797 175.874 174.990 0.146 0.000 1.285 15 C CA 0.562 59.716 59.018 0.227 0.000 1.845 15 C CB 2.011 29.954 27.740 0.339 0.000 2.689 15 C HN 0.300 8.553 8.230 0.224 0.111 0.643 16 G N 3.529 112.401 108.800 0.120 0.000 2.673 16 G HA2 -0.091 3.900 3.960 0.051 0.000 0.208 16 G HA3 -0.091 3.897 3.960 0.046 0.000 0.208 16 G C 0.268 175.168 174.900 -0.001 0.000 1.128 16 G CA 1.084 46.217 45.100 0.054 0.000 0.805 16 G HN 0.434 8.812 8.290 0.146 0.000 0.526 17 E N 0.429 120.597 120.200 -0.054 0.000 2.007 17 E HA -0.112 4.115 4.350 -0.205 0.000 0.194 17 E C 1.451 177.931 176.600 -0.201 0.000 0.999 17 E CA 1.804 58.039 56.400 -0.274 0.000 0.811 17 E CB 0.202 29.384 29.700 -0.863 0.000 0.762 17 E HN -0.348 8.023 8.360 0.019 0.000 0.450 18 C N -6.849 112.408 119.300 -0.072 0.000 2.513 18 C HA 0.423 4.891 4.460 0.012 0.000 0.292 18 C C 0.829 175.865 174.990 0.077 0.000 1.359 18 C CA -0.632 58.425 59.018 0.065 0.000 1.778 18 C CB 2.037 29.930 27.740 0.255 0.000 2.180 18 C HN -0.492 7.759 8.230 0.034 0.000 0.509 19 G N 0.852 109.716 108.800 0.108 0.000 2.151 19 G HA2 -0.253 3.978 3.960 0.065 0.000 0.140 19 G HA3 -0.253 3.731 3.960 0.041 0.000 0.140 19 G C -0.438 174.487 174.900 0.041 0.000 1.020 19 G CA -0.476 44.663 45.100 0.065 0.000 0.688 19 G HN -0.410 7.984 8.290 0.174 0.000 0.500 20 K N 0.855 121.286 120.400 0.052 0.000 2.244 20 K HA -0.031 4.210 4.320 -0.132 0.000 0.242 20 K C -1.200 175.322 176.600 -0.130 0.000 1.082 20 K CA 0.883 57.106 56.287 -0.106 0.000 0.841 20 K CB 0.965 33.319 32.500 -0.244 0.000 1.129 20 K HN -0.627 7.711 8.250 0.146 0.000 0.516 21 A N -3.490 119.058 122.820 -0.454 0.000 2.606 21 A HA 0.656 5.182 4.320 0.044 -0.180 0.293 21 A C -1.523 175.582 177.584 -0.799 0.000 1.082 21 A CA -0.724 51.133 52.037 -0.300 0.000 0.685 21 A CB 3.138 22.033 19.000 -0.174 0.000 1.284 21 A HN -0.119 7.546 8.150 -0.810 0.000 0.408 22 F N -1.941 118.033 119.950 0.041 0.000 2.650 22 F HA 0.183 4.719 4.527 0.015 0.000 0.310 22 F C -0.617 175.263 175.800 0.133 0.000 1.112 22 F CA -0.360 57.666 58.000 0.042 0.000 0.986 22 F CB 3.639 42.634 39.000 -0.009 0.000 1.285 22 F HN 0.187 8.641 8.300 0.258 0.000 0.440 23 A N 0.872 123.844 122.820 0.253 0.000 1.930 23 A HA -0.166 4.292 4.320 0.229 0.000 0.217 23 A C -0.279 177.465 177.584 0.265 0.000 1.175 23 A CA 2.009 54.181 52.037 0.225 0.000 0.627 23 A CB 0.339 19.416 19.000 0.130 0.000 0.815 23 A HN 0.396 8.670 8.150 0.207 0.000 0.443 24 Q N -2.911 116.968 119.800 0.132 0.000 2.377 24 Q HA 0.124 4.420 4.340 -0.074 0.000 0.271 24 Q C 0.302 176.114 176.000 -0.314 0.000 1.077 24 Q CA -1.442 54.317 55.803 -0.073 0.000 0.820 24 Q CB 2.920 31.637 28.738 -0.035 0.000 1.347 24 Q HN -0.470 7.885 8.270 0.163 0.013 0.444 25 K N 3.179 123.200 120.400 -0.632 0.000 2.002 25 K HA -0.352 3.554 4.320 -0.690 0.000 0.209 25 K C 2.007 178.410 176.600 -0.327 0.000 1.048 25 K CA 3.400 59.325 56.287 -0.602 0.000 0.930 25 K CB -0.675 31.493 32.500 -0.553 0.000 0.714 25 K HN 0.614 8.480 8.250 -0.641 0.000 0.438 26 A N -2.153 120.528 122.820 -0.232 0.000 1.971 26 A HA -0.269 3.961 4.320 -0.151 0.000 0.222 26 A C 2.388 179.855 177.584 -0.195 0.000 1.182 26 A CA 3.191 55.129 52.037 -0.166 0.000 0.649 26 A CB -0.962 17.973 19.000 -0.110 0.000 0.818 26 A HN 0.397 8.413 8.150 -0.223 0.000 0.458 27 N N -2.363 116.205 118.700 -0.222 0.000 2.270 27 N HA -0.153 4.466 4.740 -0.201 0.000 0.181 27 N C 1.927 176.976 175.510 -0.768 0.000 1.016 27 N CA 2.155 55.029 53.050 -0.293 0.000 0.870 27 N CB 0.056 38.509 38.487 -0.056 0.000 0.979 27 N HN -0.634 7.506 8.380 -0.191 0.125 0.431 28 L N 0.005 120.761 121.223 -0.778 0.000 2.049 28 L HA -0.024 3.205 4.340 -1.853 0.000 0.203 28 L C 1.297 177.945 176.870 -0.371 0.000 1.074 28 L CA 3.246 57.556 54.840 -0.882 0.000 0.749 28 L CB -0.334 41.517 42.059 -0.346 0.000 0.907 28 L HN 0.092 7.910 8.230 -0.484 0.122 0.439 29 T N 0.491 114.901 114.554 -0.241 0.000 2.685 29 T HA -0.529 3.772 4.350 -0.081 0.000 0.268 29 T C 2.076 176.700 174.700 -0.126 0.000 1.034 29 T CA 5.320 67.340 62.100 -0.134 0.000 1.149 29 T CB -0.404 68.393 68.868 -0.118 0.000 0.860 29 T HN 0.364 8.338 8.240 -0.266 0.107 0.449 30 Q N -1.278 118.423 119.800 -0.165 0.000 2.297 30 Q HA -0.267 4.010 4.340 -0.104 0.000 0.204 30 Q C 2.190 178.113 176.000 -0.128 0.000 0.962 30 Q CA 2.451 58.175 55.803 -0.130 0.000 0.879 30 Q CB -0.318 28.347 28.738 -0.121 0.000 0.947 30 Q HN -0.517 7.613 8.270 -0.213 0.012 0.462 31 H N 1.938 120.838 119.070 -0.284 0.000 2.372 31 H HA -0.163 4.295 4.556 -0.163 0.000 0.301 31 H C 2.296 177.530 175.328 -0.157 0.000 1.065 31 H CA 3.371 59.282 56.048 -0.227 0.000 1.364 31 H CB 0.230 29.788 29.762 -0.341 0.000 1.406 31 H HN -0.017 7.958 8.280 -0.212 0.177 0.521 32 Q N -0.720 118.975 119.800 -0.175 0.000 2.197 32 Q HA -0.399 3.917 4.340 -0.039 0.000 0.207 32 Q C 2.253 178.142 176.000 -0.186 0.000 0.984 32 Q CA 3.311 59.053 55.803 -0.101 0.000 0.869 32 Q CB -0.537 28.238 28.738 0.062 0.000 0.906 32 Q HN 0.063 8.328 8.270 -0.008 0.000 0.426 33 R N -3.371 117.021 120.500 -0.180 0.000 2.170 33 R HA -0.274 4.013 4.340 -0.088 0.000 0.242 33 R C 1.924 178.109 176.300 -0.192 0.000 1.145 33 R CA 2.416 58.432 56.100 -0.141 0.000 0.984 33 R CB -0.522 29.711 30.300 -0.113 0.000 0.869 33 R HN -0.597 7.545 8.270 -0.163 0.030 0.455 34 I N -5.488 114.867 120.570 -0.359 0.000 2.286 34 I HA -0.383 3.643 4.170 -0.239 0.000 0.248 34 I C 0.885 176.799 176.117 -0.338 0.000 1.115 34 I CA 2.932 63.996 61.300 -0.393 0.000 1.392 34 I CB 0.139 37.792 38.000 -0.578 0.000 1.065 34 I HN -0.036 7.732 8.210 -0.463 0.164 0.418 35 H N -1.420 117.563 119.070 -0.145 0.000 2.372 35 H HA 0.031 4.549 4.556 -0.062 0.000 0.301 35 H C 1.404 176.700 175.328 -0.054 0.000 1.065 35 H CA 1.107 57.106 56.048 -0.081 0.000 1.364 35 H CB 0.382 30.105 29.762 -0.066 0.000 1.406 35 H HN -0.150 7.683 8.280 -0.540 0.123 0.521 36 T N -0.637 113.947 114.554 0.050 0.000 2.833 36 T HA -0.286 4.085 4.350 0.034 0.000 0.254 36 T C 1.052 175.752 174.700 -0.000 0.000 0.972 36 T CA 0.954 63.065 62.100 0.019 0.000 1.246 36 T CB -1.537 67.329 68.868 -0.003 0.000 0.949 36 T HN -0.632 7.622 8.240 0.023 0.000 0.567 37 G N 6.294 115.100 108.800 0.010 0.000 2.883 37 G HA2 -0.327 3.636 3.960 0.006 0.000 0.219 37 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.219 37 G C -1.059 173.838 174.900 -0.005 0.000 0.908 37 G CA -0.103 44.998 45.100 0.002 0.000 0.978 37 G HN -0.324 7.980 8.290 0.023 0.000 0.365 38 E N 1.117 121.319 120.200 0.003 0.000 2.324 38 E HA 0.014 4.356 4.350 -0.013 0.000 0.271 38 E C 0.506 177.102 176.600 -0.007 0.000 1.028 38 E CA -0.168 56.230 56.400 -0.002 0.000 0.890 38 E CB 1.302 31.008 29.700 0.010 0.000 1.004 38 E HN 0.032 8.398 8.360 0.010 0.000 0.431 39 K N 5.773 126.164 120.400 -0.014 0.000 2.087 39 K HA 0.327 4.641 4.320 -0.010 0.000 0.255 39 K C -0.721 175.874 176.600 -0.008 0.000 0.988 39 K CA -2.577 53.702 56.287 -0.012 0.000 0.915 39 K CB -0.141 32.348 32.500 -0.017 0.000 1.043 39 K HN 0.184 8.421 8.250 -0.021 0.000 0.457 40 P HA -0.043 4.376 4.420 -0.002 0.000 0.217 40 P C 0.256 177.554 177.300 -0.004 0.000 1.151 40 P CA 1.426 64.524 63.100 -0.003 0.000 0.828 40 P CB 0.395 32.093 31.700 -0.003 0.000 0.788 41 S N 0.204 115.901 115.700 -0.006 0.000 2.355 41 S HA -0.158 4.310 4.470 -0.004 0.000 0.222 41 S C 0.721 175.318 174.600 -0.006 0.000 1.031 41 S CA 1.192 59.389 58.200 -0.006 0.000 0.993 41 S CB 0.059 63.255 63.200 -0.007 0.000 0.859 41 S HN -0.206 8.100 8.310 -0.007 0.000 0.453 42 G N 1.015 109.810 108.800 -0.010 0.000 2.692 42 G HA2 -0.163 3.788 3.960 -0.014 0.000 0.686 42 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.686 42 G C -2.741 172.151 174.900 -0.014 0.000 1.243 42 G CA -0.735 44.359 45.100 -0.011 0.000 0.782 42 G HN -0.473 7.809 8.290 -0.012 0.000 0.625 43 P HA 0.123 4.530 4.420 -0.023 0.000 0.267 43 P C -1.347 175.949 177.300 -0.006 0.000 1.328 43 P CA 0.029 63.118 63.100 -0.019 0.000 0.990 43 P CB -0.173 31.509 31.700 -0.030 0.000 1.168 44 S N 4.548 120.245 115.700 -0.004 0.000 2.931 44 S HA 0.079 4.552 4.470 0.004 0.000 0.251 44 S C -0.523 174.079 174.600 0.002 0.000 1.078 44 S CA 0.072 58.272 58.200 0.001 0.000 0.835 44 S CB 1.267 64.467 63.200 0.000 0.000 0.798 44 S HN 0.022 8.327 8.310 -0.008 0.000 0.495 45 S N 1.481 117.180 115.700 -0.001 0.000 3.425 45 S HA -0.327 4.141 4.470 -0.003 0.000 0.377 45 S C 0.387 174.988 174.600 0.002 0.000 0.989 45 S CA 0.531 58.731 58.200 -0.001 0.000 1.183 45 S CB -0.659 62.541 63.200 -0.000 0.000 0.908 45 S HN 0.123 8.431 8.310 -0.004 0.000 0.472 46 G N 0.000 108.801 108.800 0.002 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 46 G CA 0.000 45.102 45.100 0.003 0.000 0.502 46 G HN 0.000 8.279 8.290 0.001 0.012 0.925