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 2qp1_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 2.279 122.688 120.400 0.016 0.000 2.312 2 K HA 0.268 4.588 4.320 0.000 0.000 0.287 2 K C -0.279 176.339 176.600 0.029 0.000 1.062 2 K CA -0.380 55.918 56.287 0.019 0.000 0.934 2 K CB 0.802 33.313 32.500 0.019 0.000 1.027 2 K HN 0.298 nan 8.250 nan 0.000 0.478 3 R N 1.323 121.844 120.500 0.034 0.000 2.905 3 R HA -0.024 4.316 4.340 0.000 0.000 0.273 3 R C 0.067 176.413 176.300 0.076 0.000 1.033 3 R CA 0.371 56.504 56.100 0.054 0.000 1.182 3 R CB 0.662 30.999 30.300 0.061 0.000 1.097 3 R HN 0.709 nan 8.270 nan 0.000 0.504 4 T N 2.151 116.765 114.554 0.100 0.000 3.383 4 T HA 0.413 4.763 4.350 0.000 0.000 0.324 4 T C -0.764 174.064 174.700 0.212 0.000 1.822 4 T CA -0.291 61.875 62.100 0.111 0.000 1.424 4 T CB -1.010 67.895 68.868 0.062 0.000 1.093 4 T HN 0.432 nan 8.240 nan 0.000 0.748 5 F N 3.368 123.324 119.950 0.011 0.000 3.818 5 F HA 0.184 4.711 4.527 0.000 0.000 0.399 5 F C -1.260 174.548 175.800 0.014 0.000 0.970 5 F CA -0.996 57.012 58.000 0.013 0.000 1.634 5 F CB 0.784 39.789 39.000 0.009 0.000 2.295 5 F HN 0.170 nan 8.300 nan 0.000 0.852 6 Q N 6.299 126.251 119.800 0.254 0.000 2.509 6 Q HA 0.313 4.653 4.340 0.000 0.000 0.230 6 Q C -2.133 173.903 176.000 0.059 0.000 1.089 6 Q CA -1.736 54.097 55.803 0.050 0.000 0.901 6 Q CB 0.855 29.627 28.738 0.057 0.000 1.208 6 Q HN 0.391 nan 8.270 nan 0.000 0.529 7 P HA -0.001 nan 4.420 nan 0.000 0.266 7 P C -0.400 176.916 177.300 0.027 0.000 1.186 7 P CA 0.151 63.225 63.100 -0.045 0.000 0.767 7 P CB 0.821 32.374 31.700 -0.245 0.000 0.820 8 S N 1.638 117.384 115.700 0.077 0.000 2.325 8 S HA 0.070 4.540 4.470 0.000 0.000 0.228 8 S C 0.454 175.095 174.600 0.068 0.000 0.942 8 S CA -0.530 57.704 58.200 0.057 0.000 1.070 8 S CB 0.225 63.460 63.200 0.057 0.000 1.232 8 S HN 0.271 nan 8.310 nan 0.000 0.405 9 V N 6.299 126.244 119.914 0.052 0.000 2.313 9 V HA -0.178 3.942 4.120 0.000 0.000 0.253 9 V C 1.978 178.103 176.094 0.051 0.000 1.070 9 V CA 2.734 65.066 62.300 0.055 0.000 1.057 9 V CB -0.620 31.226 31.823 0.037 0.000 0.653 9 V HN 0.878 nan 8.190 nan 0.000 0.450 10 L N -0.608 120.637 121.223 0.038 0.000 1.970 10 L HA -0.245 4.095 4.340 0.000 0.000 0.212 10 L C 2.769 179.655 176.870 0.027 0.000 1.071 10 L CA 2.508 57.365 54.840 0.029 0.000 0.751 10 L CB -0.435 41.636 42.059 0.021 0.000 0.889 10 L HN 0.346 nan 8.230 nan 0.000 0.432 11 K N -0.308 120.111 120.400 0.032 0.000 2.002 11 K HA -0.244 4.076 4.320 0.000 0.000 0.209 11 K C 2.001 178.613 176.600 0.021 0.000 1.048 11 K CA 1.829 58.127 56.287 0.019 0.000 0.930 11 K CB -0.317 32.204 32.500 0.035 0.000 0.714 11 K HN 0.350 nan 8.250 nan 0.000 0.438 12 R N 1.477 122.029 120.500 0.086 0.000 2.185 12 R HA -0.185 4.155 4.340 0.000 0.000 0.247 12 R C 1.225 177.600 176.300 0.126 0.000 1.159 12 R CA 2.090 58.285 56.100 0.158 0.000 0.988 12 R CB -0.445 29.963 30.300 0.181 0.000 0.871 12 R HN 0.301 nan 8.270 nan 0.000 0.458 13 N N 0.163 118.902 118.700 0.064 0.000 2.202 13 N HA -0.031 4.709 4.740 0.000 0.000 0.191 13 N C 1.524 177.034 175.510 0.000 0.000 1.054 13 N CA 0.856 53.938 53.050 0.053 0.000 0.877 13 N CB -0.095 38.423 38.487 0.051 0.000 1.057 13 N HN 0.158 nan 8.380 nan 0.000 0.456 14 R N 0.986 121.476 120.500 -0.016 0.000 2.228 14 R HA -0.129 4.211 4.340 0.000 0.000 0.259 14 R C 2.077 178.312 176.300 -0.109 0.000 1.183 14 R CA 1.337 57.411 56.100 -0.043 0.000 1.002 14 R CB -0.448 29.831 30.300 -0.034 0.000 0.879 14 R HN 0.170 nan 8.270 nan 0.000 0.467 15 S N 0.101 115.676 115.700 -0.207 0.000 2.325 15 S HA -0.056 4.415 4.470 0.000 0.000 0.214 15 S C 0.578 174.867 174.600 -0.518 0.000 1.031 15 S CA 1.010 58.934 58.200 -0.461 0.000 0.972 15 S CB -0.016 62.721 63.200 -0.771 0.000 0.908 15 S HN 0.575 nan 8.310 nan 0.000 0.453 16 H N 0.388 119.464 119.070 0.011 0.000 2.534 16 H HA 0.592 5.148 4.556 0.000 0.000 0.250 16 H C 0.408 175.753 175.328 0.029 0.000 1.256 16 H CA -0.347 55.706 56.048 0.009 0.000 1.000 16 H CB -0.116 29.648 29.762 0.004 0.000 1.801 16 H HN 0.317 nan 8.280 nan 0.000 0.569 17 G N -0.826 108.021 108.800 0.078 0.000 2.531 17 G HA2 0.214 4.174 3.960 0.000 0.000 0.313 17 G HA3 0.214 4.174 3.960 0.000 0.000 0.313 17 G C 0.168 175.138 174.900 0.117 0.000 1.238 17 G CA -0.682 44.483 45.100 0.109 0.000 0.994 17 G HN 0.353 nan 8.290 nan 0.000 0.493 18 F N 0.141 120.106 119.950 0.024 0.000 2.037 18 F HA 0.038 4.565 4.527 0.000 0.000 0.291 18 F C 3.000 178.807 175.800 0.011 0.000 1.137 18 F CA 1.509 59.520 58.000 0.018 0.000 1.178 18 F CB -0.028 38.982 39.000 0.016 0.000 0.995 18 F HN 0.334 nan 8.300 nan 0.000 0.472 19 R N 0.512 121.113 120.500 0.168 0.000 2.117 19 R HA -0.209 4.131 4.340 0.000 0.000 0.243 19 R C 2.306 178.557 176.300 -0.081 0.000 1.143 19 R CA 1.292 57.409 56.100 0.028 0.000 0.968 19 R CB -1.035 29.342 30.300 0.128 0.000 0.863 19 R HN 0.458 nan 8.270 nan 0.000 0.444 20 A N 1.017 123.809 122.820 -0.046 0.000 1.930 20 A HA -0.175 4.145 4.320 0.000 0.000 0.217 20 A C 2.159 179.683 177.584 -0.101 0.000 1.175 20 A CA 1.361 53.363 52.037 -0.058 0.000 0.627 20 A CB -0.354 18.622 19.000 -0.039 0.000 0.815 20 A HN 0.205 nan 8.150 nan 0.000 0.443 21 R N -1.415 118.994 120.500 -0.150 0.000 2.090 21 R HA 0.083 4.423 4.340 0.000 0.000 0.228 21 R C 1.311 177.463 176.300 -0.247 0.000 1.110 21 R CA 0.974 56.968 56.100 -0.178 0.000 0.973 21 R CB -0.143 30.046 30.300 -0.186 0.000 0.869 21 R HN 0.313 nan 8.270 nan 0.000 0.440 22 M N 0.395 119.760 119.600 -0.392 0.000 2.766 22 M HA 0.076 4.556 4.480 0.000 0.000 0.208 22 M C 0.703 176.898 176.300 -0.174 0.000 1.152 22 M CA 0.249 55.337 55.300 -0.354 0.000 1.013 22 M CB -0.183 32.110 32.600 -0.513 0.000 1.813 22 M HN 0.290 nan 8.290 nan 0.000 0.478 23 A N -0.064 122.677 122.820 -0.132 0.000 2.182 23 A HA 0.154 4.474 4.320 0.000 0.000 0.222 23 A C 1.162 178.709 177.584 -0.063 0.000 1.904 23 A CA 0.624 52.614 52.037 -0.079 0.000 0.808 23 A CB -0.703 18.259 19.000 -0.063 0.000 1.404 23 A HN 0.434 nan 8.150 nan 0.000 0.587 24 T N -1.671 112.848 114.554 -0.058 0.000 2.802 24 T HA 0.228 4.578 4.350 0.000 0.000 0.305 24 T C 0.860 175.532 174.700 -0.046 0.000 1.053 24 T CA 0.629 62.702 62.100 -0.044 0.000 1.058 24 T CB 0.930 69.775 68.868 -0.038 0.000 0.988 24 T HN 0.397 nan 8.240 nan 0.000 0.539 25 K N 1.751 122.131 120.400 -0.034 0.000 1.969 25 K HA -0.160 4.160 4.320 0.000 0.000 0.216 25 K C 2.066 178.646 176.600 -0.033 0.000 1.048 25 K CA 2.356 58.625 56.287 -0.031 0.000 0.948 25 K CB -0.928 31.559 32.500 -0.022 0.000 0.726 25 K HN 0.767 nan 8.250 nan 0.000 0.442 26 N N -0.294 118.389 118.700 -0.028 0.000 2.137 26 N HA -0.108 4.632 4.740 0.000 0.000 0.190 26 N C 1.782 177.272 175.510 -0.033 0.000 1.017 26 N CA 1.463 54.498 53.050 -0.025 0.000 0.859 26 N CB -0.634 37.842 38.487 -0.019 0.000 1.002 26 N HN 0.430 nan 8.380 nan 0.000 0.428 27 G N 0.940 109.714 108.800 -0.043 0.000 2.480 27 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 27 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 27 G C 1.398 176.249 174.900 -0.082 0.000 1.200 27 G CA 0.668 45.733 45.100 -0.059 0.000 0.782 27 G HN 0.258 nan 8.290 nan 0.000 0.554 28 R N 0.188 120.632 120.500 -0.093 0.000 2.293 28 R HA -0.025 4.315 4.340 0.000 0.000 0.219 28 R C 2.339 178.600 176.300 -0.066 0.000 1.091 28 R CA 1.218 57.253 56.100 -0.108 0.000 1.004 28 R CB -0.117 30.127 30.300 -0.093 0.000 0.865 28 R HN 0.464 nan 8.270 nan 0.000 0.469 29 Q N 0.058 119.830 119.800 -0.047 0.000 2.376 29 Q HA -0.018 4.322 4.340 0.000 0.000 0.206 29 Q C 1.706 177.692 176.000 -0.023 0.000 0.921 29 Q CA 0.524 56.310 55.803 -0.028 0.000 0.911 29 Q CB 0.503 29.228 28.738 -0.022 0.000 1.032 29 Q HN 0.262 nan 8.270 nan 0.000 0.510 30 V N 1.530 121.426 119.914 -0.029 0.000 2.295 30 V HA -0.292 3.828 4.120 0.000 0.000 0.246 30 V C 2.482 178.570 176.094 -0.010 0.000 1.049 30 V CA 1.564 63.853 62.300 -0.018 0.000 1.024 30 V CB -0.650 31.160 31.823 -0.021 0.000 0.648 30 V HN 0.329 nan 8.190 nan 0.000 0.447 31 L N 0.424 121.637 121.223 -0.018 0.000 2.017 31 L HA -0.154 4.186 4.340 0.000 0.000 0.208 31 L C 2.745 179.626 176.870 0.018 0.000 1.073 31 L CA 1.659 56.505 54.840 0.010 0.000 0.745 31 L CB -1.106 40.957 42.059 0.006 0.000 0.894 31 L HN 0.356 nan 8.230 nan 0.000 0.432 32 A N -0.066 122.757 122.820 0.005 0.000 2.084 32 A HA -0.254 4.066 4.320 0.000 0.000 0.221 32 A C 2.412 180.001 177.584 0.009 0.000 1.161 32 A CA 1.987 54.029 52.037 0.009 0.000 0.653 32 A CB -0.552 18.448 19.000 -0.000 0.000 0.802 32 A HN 0.379 nan 8.150 nan 0.000 0.457 33 R N -0.990 119.514 120.500 0.006 0.000 2.055 33 R HA 0.078 4.418 4.340 0.000 0.000 0.221 33 R C 2.457 178.763 176.300 0.011 0.000 1.154 33 R CA 0.901 57.004 56.100 0.006 0.000 0.975 33 R CB -0.186 30.115 30.300 0.002 0.000 0.869 33 R HN 0.495 nan 8.270 nan 0.000 0.437 34 R N 0.134 120.642 120.500 0.015 0.000 2.088 34 R HA -0.157 4.183 4.340 0.000 0.000 0.232 34 R C 2.393 178.708 176.300 0.024 0.000 1.136 34 R CA 1.936 58.047 56.100 0.020 0.000 0.926 34 R CB -0.581 29.736 30.300 0.027 0.000 0.837 34 R HN 0.172 nan 8.270 nan 0.000 0.429 35 R N 0.942 121.462 120.500 0.034 0.000 2.185 35 R HA -0.210 4.130 4.340 0.000 0.000 0.247 35 R C 1.977 178.292 176.300 0.025 0.000 1.159 35 R CA 1.748 57.870 56.100 0.037 0.000 0.988 35 R CB -0.232 30.098 30.300 0.050 0.000 0.871 35 R HN 0.309 nan 8.270 nan 0.000 0.458 36 A N 1.112 123.944 122.820 0.020 0.000 1.855 36 A HA -0.111 4.209 4.320 0.000 0.000 0.213 36 A C 2.052 179.643 177.584 0.012 0.000 1.195 36 A CA 1.270 53.316 52.037 0.014 0.000 0.610 36 A CB -0.478 18.528 19.000 0.011 0.000 0.837 36 A HN 0.399 nan 8.150 nan 0.000 0.444 37 K N -0.763 119.643 120.400 0.011 0.000 2.360 37 K HA -0.056 4.264 4.320 0.000 0.000 0.201 37 K C 0.918 177.523 176.600 0.009 0.000 1.046 37 K CA 1.041 57.334 56.287 0.009 0.000 0.940 37 K CB -0.444 32.061 32.500 0.007 0.000 0.748 37 K HN 0.899 nan 8.250 nan 0.000 0.465 38 G N 1.135 109.943 108.800 0.012 0.000 2.142 38 G HA2 -0.247 3.713 3.960 0.000 0.000 0.225 38 G HA3 -0.247 3.713 3.960 0.000 0.000 0.225 38 G C -0.198 174.709 174.900 0.013 0.000 1.015 38 G CA 0.205 45.312 45.100 0.012 0.000 0.716 38 G HN 0.302 nan 8.290 nan 0.000 0.508 39 R N -0.232 120.277 120.500 0.016 0.000 2.861 39 R HA 0.573 4.913 4.340 0.000 0.000 0.268 39 R C 1.738 178.048 176.300 0.016 0.000 1.027 39 R CA 1.325 57.434 56.100 0.016 0.000 1.163 39 R CB 0.204 30.516 30.300 0.020 0.000 1.060 39 R HN 0.643 nan 8.270 nan 0.000 0.483 40 A N 2.203 125.032 122.820 0.014 0.000 1.896 40 A HA 0.160 4.480 4.320 0.000 0.000 0.213 40 A C 0.311 177.905 177.584 0.016 0.000 1.306 40 A CA 0.463 52.507 52.037 0.013 0.000 0.626 40 A CB -0.080 18.925 19.000 0.009 0.000 0.994 40 A HN 0.530 nan 8.150 nan 0.000 0.475 41 R N 1.422 121.934 120.500 0.019 0.000 2.891 41 R HA 0.210 4.550 4.340 0.000 0.000 0.248 41 R C 0.875 177.199 176.300 0.040 0.000 1.439 41 R CA -0.375 55.740 56.100 0.025 0.000 1.288 41 R CB 0.207 30.521 30.300 0.023 0.000 1.212 41 R HN 0.429 nan 8.270 nan 0.000 0.605 42 L N 1.120 122.373 121.223 0.051 0.000 2.058 42 L HA -0.243 4.097 4.340 0.000 0.000 0.226 42 L C 0.434 177.368 176.870 0.105 0.000 1.089 42 L CA 2.327 57.217 54.840 0.083 0.000 0.799 42 L CB -0.362 41.765 42.059 0.114 0.000 0.900 42 L HN 0.631 nan 8.230 nan 0.000 0.442 43 T N -4.258 110.369 114.554 0.121 0.000 3.867 43 T HA 0.337 4.687 4.350 0.000 0.000 0.308 43 T C -0.321 174.452 174.700 0.122 0.000 0.716 43 T CA -0.497 61.681 62.100 0.130 0.000 1.031 43 T CB 0.258 69.238 68.868 0.186 0.000 1.062 43 T HN -0.081 nan 8.240 nan 0.000 0.482 44 V N 2.579 122.543 119.914 0.083 0.000 5.695 44 V HA -0.298 3.822 4.120 0.000 0.000 0.267 44 V C 2.151 178.288 176.094 0.072 0.000 0.705 44 V CA 1.217 63.562 62.300 0.076 0.000 0.971 44 V CB -2.441 29.440 31.823 0.096 0.000 1.119 44 V HN 1.197 nan 8.190 nan 0.000 0.429 45 S N 1.997 117.725 115.700 0.046 0.000 2.426 45 S HA -0.063 4.407 4.470 0.000 0.000 0.220 45 S C 0.696 175.313 174.600 0.027 0.000 1.040 45 S CA 1.720 59.934 58.200 0.023 0.000 1.094 45 S CB 0.195 63.399 63.200 0.007 0.000 1.072 45 S HN 1.000 nan 8.310 nan 0.000 0.415 46 K N 0.000 120.416 120.400 0.027 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.304 56.287 0.028 0.000 0.838 46 K CB 0.000 32.510 32.500 0.016 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543