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 1qey_1_D DATA FIRST_RESID 52 DATA SEQUENCE RNDAERLADE QSELVKKMVF DTLKDLYKKT T 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 52 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 52 R C 0.000 176.299 176.300 -0.001 0.000 0.893 52 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 52 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 53 N N -1.358 117.341 118.700 -0.001 0.000 3.717 53 N HA 0.035 4.775 4.740 -0.001 0.000 0.239 53 N C -1.360 174.150 175.510 -0.001 0.000 1.388 53 N CA -0.520 52.529 53.050 -0.001 0.000 0.828 53 N CB 0.718 39.205 38.487 -0.001 0.000 1.468 53 N HN -0.499 7.880 8.380 -0.001 0.000 0.445 54 D N 0.804 121.204 120.400 -0.001 0.000 2.190 54 D HA -0.245 4.395 4.640 -0.001 0.000 0.200 54 D C 1.373 177.673 176.300 -0.000 0.000 0.992 54 D CA 2.919 56.919 54.000 -0.000 0.000 0.854 54 D CB -0.464 40.336 40.800 -0.000 0.000 0.936 54 D HN 0.440 8.810 8.370 -0.000 0.000 0.462 55 A N -1.388 121.432 122.820 -0.000 0.000 1.978 55 A HA -0.215 4.105 4.320 0.000 0.000 0.220 55 A C 2.220 179.804 177.584 -0.000 0.000 1.170 55 A CA 2.793 54.830 52.037 0.000 0.000 0.636 55 A CB -0.606 18.394 19.000 0.000 0.000 0.810 55 A HN 0.161 8.284 8.150 -0.000 0.028 0.448 56 E N -1.369 118.831 120.200 -0.001 0.000 2.021 56 E HA -0.272 4.077 4.350 -0.001 0.000 0.189 56 E C 2.322 178.921 176.600 -0.002 0.000 0.980 56 E CA 2.834 59.233 56.400 -0.001 0.000 0.803 56 E CB -0.058 29.641 29.700 -0.002 0.000 0.766 56 E HN -0.121 8.102 8.360 -0.001 0.136 0.449 57 R N -1.619 118.880 120.500 -0.002 0.000 2.170 57 R HA -0.336 4.002 4.340 -0.003 0.000 0.242 57 R C 2.800 179.099 176.300 -0.001 0.000 1.145 57 R CA 2.994 59.093 56.100 -0.002 0.000 0.984 57 R CB -0.209 30.090 30.300 -0.002 0.000 0.869 57 R HN -0.753 7.516 8.270 -0.002 0.000 0.455 58 L N -0.967 120.256 121.223 -0.001 0.000 1.993 58 L HA -0.302 4.038 4.340 0.000 0.000 0.206 58 L C 1.513 178.383 176.870 0.000 0.000 1.074 58 L CA 2.768 57.608 54.840 0.000 0.000 0.746 58 L CB -0.326 41.733 42.059 0.001 0.000 0.896 58 L HN 0.003 8.199 8.230 -0.001 0.034 0.435 59 A N -1.948 120.872 122.820 0.000 0.000 2.042 59 A HA -0.503 3.818 4.320 0.001 0.000 0.222 59 A C 2.245 179.828 177.584 -0.001 0.000 1.167 59 A CA 3.064 55.101 52.037 0.000 0.000 0.649 59 A CB -1.091 17.909 19.000 0.000 0.000 0.809 59 A HN -0.443 7.707 8.150 0.000 0.000 0.457 60 D N -1.872 118.527 120.400 -0.002 0.000 2.123 60 D HA -0.183 4.455 4.640 -0.005 0.000 0.200 60 D C 2.053 178.351 176.300 -0.003 0.000 0.976 60 D CA 2.871 56.869 54.000 -0.004 0.000 0.831 60 D CB 0.070 40.867 40.800 -0.005 0.000 0.974 60 D HN -0.261 8.070 8.370 -0.002 0.038 0.469 61 E N -0.804 119.395 120.200 -0.001 0.000 2.150 61 E HA -0.220 4.360 4.350 -0.001 -0.230 0.193 61 E C 2.629 179.230 176.600 0.002 0.000 0.985 61 E CA 2.616 59.017 56.400 0.000 0.000 0.814 61 E CB -0.256 29.444 29.700 0.001 0.000 0.752 61 E HN -0.286 7.980 8.360 -0.001 0.093 0.466 62 Q N -1.504 118.298 119.800 0.003 0.000 2.049 62 Q HA -0.171 4.173 4.340 0.007 0.000 0.198 62 Q C 2.610 178.614 176.000 0.006 0.000 0.971 62 Q CA 2.091 57.898 55.803 0.005 0.000 0.833 62 Q CB -0.654 28.087 28.738 0.005 0.000 0.896 62 Q HN -0.124 8.040 8.270 0.002 0.107 0.434 63 S N 1.249 116.951 115.700 0.003 0.000 2.365 63 S HA -0.453 4.020 4.470 0.005 0.000 0.221 63 S C 1.966 176.567 174.600 0.002 0.000 1.037 63 S CA 3.735 61.936 58.200 0.002 0.000 1.060 63 S CB -0.579 62.619 63.200 -0.003 0.000 0.974 63 S HN 0.007 8.318 8.310 0.001 0.000 0.427 64 E N 2.092 122.291 120.200 -0.003 0.000 2.130 64 E HA -0.363 3.978 4.350 -0.014 0.000 0.196 64 E C 2.390 178.995 176.600 0.008 0.000 0.998 64 E CA 2.532 58.928 56.400 -0.005 0.000 0.806 64 E CB -0.876 28.819 29.700 -0.009 0.000 0.738 64 E HN -0.529 7.828 8.360 -0.005 0.000 0.459 65 L N -0.344 120.886 121.223 0.012 0.000 2.017 65 L HA -0.325 4.028 4.340 0.022 0.000 0.208 65 L C 2.462 179.348 176.870 0.028 0.000 1.073 65 L CA 3.093 57.944 54.840 0.019 0.000 0.745 65 L CB 0.188 42.256 42.059 0.015 0.000 0.894 65 L HN -0.707 7.432 8.230 0.008 0.096 0.432 66 V N -1.370 118.559 119.914 0.024 0.000 2.515 66 V HA -0.514 3.626 4.120 0.032 0.000 0.250 66 V C 1.931 178.051 176.094 0.044 0.000 1.058 66 V CA 4.056 66.374 62.300 0.031 0.000 1.064 66 V CB -0.848 30.989 31.823 0.023 0.000 0.675 66 V HN 0.467 8.484 8.190 0.018 0.183 0.461 67 K N 0.955 121.377 120.400 0.037 0.000 1.985 67 K HA -0.361 3.990 4.320 0.052 0.000 0.210 67 K C 1.992 178.654 176.600 0.104 0.000 1.047 67 K CA 3.864 60.178 56.287 0.045 0.000 0.932 67 K CB -0.164 32.334 32.500 -0.004 0.000 0.716 67 K HN 0.594 8.650 8.250 0.023 0.209 0.439 68 K N -2.284 118.172 120.400 0.093 0.000 2.160 68 K HA -0.354 4.122 4.320 0.260 0.000 0.206 68 K C 2.646 179.346 176.600 0.167 0.000 1.047 68 K CA 3.182 59.568 56.287 0.165 0.000 0.930 68 K CB -0.351 32.212 32.500 0.105 0.000 0.720 68 K HN -0.309 7.972 8.250 0.052 0.000 0.450 69 M N 0.243 119.905 119.600 0.103 0.000 2.098 69 M HA -0.274 4.242 4.480 0.061 0.000 0.262 69 M C 1.951 178.299 176.300 0.079 0.000 1.072 69 M CA 3.720 59.064 55.300 0.073 0.000 1.133 69 M CB 0.250 32.879 32.600 0.049 0.000 1.344 69 M HN -0.699 7.529 8.290 0.083 0.112 0.414 70 V N -0.214 119.757 119.914 0.096 0.000 2.667 70 V HA -0.415 3.745 4.120 0.067 0.000 0.252 70 V C 1.776 177.959 176.094 0.148 0.000 1.065 70 V CA 3.565 65.924 62.300 0.097 0.000 1.083 70 V CB -0.527 31.348 31.823 0.087 0.000 0.692 70 V HN 0.239 8.485 8.190 0.093 0.000 0.468 71 F N 1.531 121.486 119.950 0.008 0.000 2.102 71 F HA -0.451 4.077 4.527 0.001 0.000 0.298 71 F C 1.371 177.175 175.800 0.007 0.000 1.105 71 F CA 2.685 60.687 58.000 0.003 0.000 1.239 71 F CB -0.235 38.763 39.000 -0.003 0.000 0.991 71 F HN 0.644 8.892 8.300 0.281 0.221 0.474 72 D N -2.000 118.291 120.400 -0.182 0.000 2.117 72 D HA -0.284 4.041 4.640 -0.525 0.000 0.198 72 D C 1.916 178.121 176.300 -0.157 0.000 0.982 72 D CA 3.580 57.411 54.000 -0.282 0.000 0.828 72 D CB 0.240 40.962 40.800 -0.131 0.000 0.967 72 D HN -0.646 7.741 8.370 0.028 0.000 0.464 73 T N 3.077 117.598 114.554 -0.056 0.000 2.607 73 T HA -0.475 3.863 4.350 -0.021 0.000 0.267 73 T C 1.872 176.572 174.700 0.000 0.000 1.049 73 T CA 5.688 67.779 62.100 -0.015 0.000 1.162 73 T CB -0.003 68.875 68.868 0.017 0.000 0.863 73 T HN -0.839 7.388 8.240 -0.022 0.000 0.424 74 L N -0.288 120.952 121.223 0.028 0.000 2.081 74 L HA -0.506 3.921 4.340 0.146 0.000 0.212 74 L C 1.558 178.477 176.870 0.082 0.000 1.080 74 L CA 3.091 57.990 54.840 0.098 0.000 0.754 74 L CB -0.724 41.406 42.059 0.118 0.000 0.893 74 L HN -0.261 7.989 8.230 0.034 0.000 0.433 75 K N -0.709 119.645 120.400 -0.077 0.000 2.020 75 K HA -0.469 3.792 4.320 -0.098 0.000 0.212 75 K C 2.444 179.038 176.600 -0.010 0.000 1.050 75 K CA 3.711 59.932 56.287 -0.110 0.000 0.929 75 K CB -0.401 31.937 32.500 -0.269 0.000 0.714 75 K HN -0.712 7.341 8.250 -0.161 0.101 0.443 76 D N -0.391 119.997 120.400 -0.021 0.000 2.144 76 D HA -0.209 4.428 4.640 -0.005 0.000 0.200 76 D C 2.499 178.817 176.300 0.030 0.000 0.978 76 D CA 3.469 57.468 54.000 -0.001 0.000 0.833 76 D CB 0.153 40.943 40.800 -0.017 0.000 0.961 76 D HN -0.683 7.656 8.370 -0.051 0.000 0.470 77 L N -0.312 120.944 121.223 0.054 0.000 2.012 77 L HA -0.444 3.894 4.340 -0.003 0.000 0.210 77 L C 2.495 179.374 176.870 0.014 0.000 1.073 77 L CA 3.281 58.144 54.840 0.037 0.000 0.748 77 L CB 0.043 42.142 42.059 0.068 0.000 0.891 77 L HN 0.038 8.203 8.230 0.056 0.098 0.431 78 Y N -3.189 117.098 120.300 -0.021 0.000 2.337 78 Y HA -0.234 4.311 4.550 -0.009 0.000 0.293 78 Y C 2.808 178.697 175.900 -0.018 0.000 1.123 78 Y CA 2.344 60.435 58.100 -0.015 0.000 1.201 78 Y CB -0.063 38.391 38.460 -0.011 0.000 1.011 78 Y HN -0.101 8.384 8.280 0.341 0.000 0.545 79 K N 0.342 120.814 120.400 0.120 0.000 2.074 79 K HA -0.415 3.942 4.320 0.062 0.000 0.209 79 K C 1.830 178.446 176.600 0.026 0.000 1.048 79 K CA 2.993 59.313 56.287 0.055 0.000 0.926 79 K CB -0.176 32.338 32.500 0.023 0.000 0.713 79 K HN -0.331 7.900 8.250 0.124 0.093 0.444 80 K N -4.645 115.759 120.400 0.006 0.000 2.147 80 K HA -0.206 4.109 4.320 -0.008 0.000 0.205 80 K C 0.483 177.071 176.600 -0.020 0.000 1.049 80 K CA 2.000 58.279 56.287 -0.013 0.000 0.936 80 K CB 0.511 32.994 32.500 -0.028 0.000 0.722 80 K HN -0.553 7.696 8.250 0.008 0.006 0.446 81 T N -2.044 112.492 114.554 -0.030 0.000 3.348 81 T HA 0.108 4.448 4.350 -0.016 0.000 0.328 81 T C -1.996 172.697 174.700 -0.012 0.000 0.913 81 T CA -0.065 62.013 62.100 -0.037 0.000 1.043 81 T CB 0.189 69.012 68.868 -0.075 0.000 1.021 81 T HN -0.355 7.729 8.240 -0.031 0.137 0.461 82 T N 0.000 114.579 114.554 0.042 0.000 3.816 82 T HA 0.000 4.443 4.350 0.156 0.000 0.228 82 T CA 0.000 62.163 62.100 0.105 0.000 1.349 82 T CB 0.000 68.948 68.868 0.134 0.000 0.612 82 T HN 0.000 8.258 8.240 0.029 0.000 0.658