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 2y0s_1_Q DATA FIRST_RESID 39 DATA SEQUENCE QNIELLMKNT EIWDNLLNGK ISVDEAKRLF EDNYKDYEK 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 176.015 176.000 0.026 0.000 1.003 39 Q CA 0.000 55.837 55.803 0.057 0.000 1.022 39 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 40 N N 1.219 119.929 118.700 0.017 0.000 3.131 40 N HA 0.235 4.975 4.740 -0.000 0.000 0.312 40 N C 0.647 176.134 175.510 -0.038 0.000 1.433 40 N CA 0.137 53.180 53.050 -0.011 0.000 1.141 40 N CB 0.410 38.889 38.487 -0.013 0.000 1.431 40 N HN 0.467 nan 8.380 nan 0.000 0.523 41 I N 0.091 120.623 120.570 -0.064 0.000 2.188 41 I HA -0.117 4.053 4.170 -0.000 0.000 0.237 41 I C 1.758 177.788 176.117 -0.145 0.000 1.073 41 I CA 1.044 62.242 61.300 -0.170 0.000 1.359 41 I CB 0.030 37.836 38.000 -0.323 0.000 1.083 41 I HN 0.126 nan 8.210 nan 0.000 0.412 42 E N 0.663 120.801 120.200 -0.104 0.000 2.299 42 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 42 E C 2.081 178.661 176.600 -0.033 0.000 0.998 42 E CA 0.646 57.009 56.400 -0.062 0.000 0.851 42 E CB 0.069 29.743 29.700 -0.045 0.000 0.795 42 E HN 0.352 nan 8.360 nan 0.000 0.492 43 L N -0.155 121.043 121.223 -0.040 0.000 2.072 43 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 43 L C 2.097 178.934 176.870 -0.054 0.000 1.079 43 L CA 1.143 55.962 54.840 -0.036 0.000 0.752 43 L CB -0.747 41.293 42.059 -0.031 0.000 0.906 43 L HN 0.031 nan 8.230 nan 0.000 0.436 44 L N -1.003 120.181 121.223 -0.065 0.000 2.291 44 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 44 L C 2.441 179.272 176.870 -0.064 0.000 1.120 44 L CA 1.381 56.166 54.840 -0.091 0.000 0.799 44 L CB -0.519 41.488 42.059 -0.087 0.000 0.925 44 L HN 0.249 nan 8.230 nan 0.000 0.446 45 M N -1.270 118.326 119.600 -0.006 0.000 2.175 45 M HA -0.212 4.268 4.480 -0.000 0.000 0.264 45 M C 2.266 178.603 176.300 0.062 0.000 1.063 45 M CA 1.518 56.873 55.300 0.091 0.000 1.119 45 M CB -0.297 32.410 32.600 0.179 0.000 1.377 45 M HN 0.106 nan 8.290 nan 0.000 0.415 46 K N 0.644 121.050 120.400 0.010 0.000 2.116 46 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 46 K C 1.360 177.939 176.600 -0.036 0.000 1.052 46 K CA 1.216 57.500 56.287 -0.006 0.000 0.952 46 K CB -0.011 32.488 32.500 -0.002 0.000 0.729 46 K HN 0.384 nan 8.250 nan 0.000 0.446 47 N N -0.261 118.379 118.700 -0.099 0.000 2.018 47 N HA -0.187 4.553 4.740 -0.000 0.000 0.196 47 N C 1.708 177.019 175.510 -0.331 0.000 1.043 47 N CA 2.076 54.980 53.050 -0.243 0.000 0.856 47 N CB -0.298 37.967 38.487 -0.370 0.000 1.042 47 N HN 0.101 nan 8.380 nan 0.000 0.423 48 T N -0.042 114.356 114.554 -0.259 0.000 2.962 48 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 48 T C 1.588 176.286 174.700 -0.003 0.000 1.088 48 T CA 0.974 62.974 62.100 -0.167 0.000 1.127 48 T CB -0.125 68.683 68.868 -0.099 0.000 0.883 48 T HN 0.240 nan 8.240 nan 0.000 0.493 49 E N -0.307 119.892 120.200 -0.003 0.000 2.158 49 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 49 E C 1.959 178.596 176.600 0.062 0.000 0.982 49 E CA 0.606 57.016 56.400 0.016 0.000 0.823 49 E CB -0.042 29.640 29.700 -0.031 0.000 0.766 49 E HN 0.585 nan 8.360 nan 0.000 0.468 50 I N -0.452 120.179 120.570 0.101 0.000 2.406 50 I HA -0.171 3.999 4.170 -0.000 0.000 0.249 50 I C 1.424 177.718 176.117 0.295 0.000 1.122 50 I CA 0.438 61.843 61.300 0.176 0.000 1.431 50 I CB -0.222 37.898 38.000 0.200 0.000 1.087 50 I HN 0.262 nan 8.210 nan 0.000 0.424 51 W N 1.544 122.847 121.300 0.005 0.000 2.525 51 W HA -0.159 4.501 4.660 -0.000 0.000 0.259 51 W C 2.132 178.654 176.519 0.004 0.000 1.253 51 W CA 0.936 58.284 57.345 0.006 0.000 1.262 51 W CB -1.005 28.461 29.460 0.011 0.000 1.122 51 W HN 0.299 nan 8.180 nan 0.000 0.607 52 D N 0.134 120.662 120.400 0.213 0.000 2.149 52 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 52 D C 1.514 177.859 176.300 0.074 0.000 0.972 52 D CA 1.442 55.511 54.000 0.115 0.000 0.835 52 D CB -0.295 40.550 40.800 0.074 0.000 0.966 52 D HN -0.141 nan 8.370 nan 0.000 0.476 53 N N -0.282 118.460 118.700 0.070 0.000 2.573 53 N HA -0.010 4.730 4.740 -0.000 0.000 0.187 53 N C 0.787 176.312 175.510 0.025 0.000 1.107 53 N CA 0.344 53.417 53.050 0.039 0.000 0.918 53 N CB -0.068 38.439 38.487 0.035 0.000 0.966 53 N HN 0.346 nan 8.380 nan 0.000 0.448 54 L N -0.363 120.876 121.223 0.026 0.000 2.653 54 L HA 0.181 4.521 4.340 -0.000 0.000 0.232 54 L C 0.613 177.487 176.870 0.006 0.000 1.169 54 L CA 0.049 54.888 54.840 -0.001 0.000 0.951 54 L CB 0.160 42.198 42.059 -0.035 0.000 1.181 54 L HN 0.069 nan 8.230 nan 0.000 0.460 55 L N -0.951 120.284 121.223 0.021 0.000 2.862 55 L HA 0.287 4.626 4.340 -0.000 0.000 0.169 55 L C 0.513 177.393 176.870 0.015 0.000 1.164 55 L CA 0.549 55.402 54.840 0.021 0.000 0.858 55 L CB 0.103 42.184 42.059 0.037 0.000 1.329 55 L HN 0.425 nan 8.230 nan 0.000 0.514 56 N N -2.564 116.147 118.700 0.018 0.000 3.512 56 N HA 0.293 5.033 4.740 -0.000 0.000 0.359 56 N C 0.156 175.672 175.510 0.010 0.000 0.985 56 N CA 0.150 53.207 53.050 0.011 0.000 0.864 56 N CB -0.353 38.139 38.487 0.008 0.000 3.375 56 N HN 0.116 nan 8.380 nan 0.000 0.780 57 G N -1.258 107.546 108.800 0.006 0.000 4.398 57 G HA2 0.197 4.157 3.960 -0.000 0.000 0.224 57 G HA3 0.197 4.157 3.960 -0.000 0.000 0.224 57 G C -1.427 173.473 174.900 -0.001 0.000 0.991 57 G CA -0.422 44.679 45.100 0.001 0.000 1.262 57 G HN 0.354 nan 8.290 nan 0.000 0.704 58 K N 0.370 120.771 120.400 0.002 0.000 2.482 58 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 58 K C 1.095 177.697 176.600 0.004 0.000 0.936 58 K CA -0.592 55.696 56.287 0.001 0.000 0.791 58 K CB 2.227 34.727 32.500 0.000 0.000 1.213 58 K HN 0.230 nan 8.250 nan 0.000 0.428 59 I N 0.158 120.730 120.570 0.003 0.000 4.608 59 I HA -0.508 3.662 4.170 -0.000 0.000 0.051 59 I C 1.650 177.772 176.117 0.009 0.000 0.619 59 I CA 2.077 63.380 61.300 0.005 0.000 0.844 59 I CB -1.546 36.457 38.000 0.005 0.000 0.772 59 I HN 0.721 nan 8.210 nan 0.000 0.161 60 S N 1.682 117.388 115.700 0.011 0.000 2.571 60 S HA -0.068 4.402 4.470 -0.000 0.000 0.245 60 S C 1.647 176.257 174.600 0.017 0.000 0.976 60 S CA 1.173 59.383 58.200 0.015 0.000 0.954 60 S CB -0.665 62.546 63.200 0.017 0.000 0.756 60 S HN 0.830 nan 8.310 nan 0.000 0.535 61 V N -0.761 119.160 119.914 0.012 0.000 2.970 61 V HA -0.048 4.072 4.120 -0.000 0.000 0.260 61 V C 1.704 177.807 176.094 0.016 0.000 1.100 61 V CA 1.523 63.829 62.300 0.011 0.000 1.122 61 V CB -0.809 31.014 31.823 0.000 0.000 0.721 61 V HN 0.280 nan 8.190 nan 0.000 0.483 62 D N 1.143 121.552 120.400 0.016 0.000 2.315 62 D HA -0.174 4.466 4.640 -0.000 0.000 0.211 62 D C 1.954 178.270 176.300 0.028 0.000 0.977 62 D CA 1.902 55.914 54.000 0.020 0.000 0.894 62 D CB 0.196 41.006 40.800 0.016 0.000 0.910 62 D HN 0.755 nan 8.370 nan 0.000 0.490 63 E N 0.417 120.635 120.200 0.030 0.000 2.110 63 E HA 0.138 4.488 4.350 -0.000 0.000 0.193 63 E C 2.161 178.790 176.600 0.048 0.000 0.950 63 E CA 0.391 56.812 56.400 0.036 0.000 0.840 63 E CB -0.019 29.701 29.700 0.033 0.000 0.809 63 E HN 0.089 nan 8.360 nan 0.000 0.465 64 A N 1.864 124.709 122.820 0.042 0.000 1.972 64 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 64 A C 1.943 179.565 177.584 0.064 0.000 1.169 64 A CA 1.406 53.472 52.037 0.047 0.000 0.635 64 A CB -0.248 18.768 19.000 0.027 0.000 0.810 64 A HN 0.007 nan 8.150 nan 0.000 0.446 65 K N -1.019 119.413 120.400 0.053 0.000 2.137 65 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 65 K C 2.354 179.053 176.600 0.164 0.000 1.052 65 K CA 1.076 57.411 56.287 0.081 0.000 0.961 65 K CB -0.102 32.418 32.500 0.033 0.000 0.741 65 K HN 0.489 nan 8.250 nan 0.000 0.452 66 R N 1.040 121.601 120.500 0.102 0.000 2.066 66 R HA -0.100 4.239 4.340 -0.000 0.000 0.232 66 R C 1.717 178.068 176.300 0.085 0.000 1.131 66 R CA 1.094 57.244 56.100 0.082 0.000 0.955 66 R CB -0.201 30.128 30.300 0.049 0.000 0.851 66 R HN -0.021 nan 8.270 nan 0.000 0.432 67 L N 0.848 122.123 121.223 0.087 0.000 2.651 67 L HA -0.091 4.249 4.340 -0.000 0.000 0.236 67 L C 1.601 178.541 176.870 0.117 0.000 1.173 67 L CA 1.250 56.136 54.840 0.077 0.000 0.843 67 L CB -0.796 41.303 42.059 0.066 0.000 0.964 67 L HN 0.288 nan 8.230 nan 0.000 0.454 68 F N 0.105 120.054 119.950 -0.002 0.000 2.343 68 F HA 0.019 4.546 4.527 -0.000 0.000 0.286 68 F C 2.380 178.192 175.800 0.021 0.000 1.057 68 F CA 0.738 58.738 58.000 0.000 0.000 1.365 68 F CB 0.045 39.038 39.000 -0.013 0.000 1.114 68 F HN 0.077 nan 8.300 nan 0.000 0.545 69 E N 0.570 120.635 120.200 -0.225 0.000 2.338 69 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 69 E C 1.587 178.099 176.600 -0.146 0.000 1.007 69 E CA 1.320 57.536 56.400 -0.307 0.000 0.849 69 E CB -0.543 29.093 29.700 -0.107 0.000 0.774 69 E HN 0.470 nan 8.360 nan 0.000 0.506 70 D N -0.131 120.218 120.400 -0.083 0.000 2.097 70 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 70 D C 1.285 177.559 176.300 -0.044 0.000 0.984 70 D CA 1.170 55.146 54.000 -0.039 0.000 0.826 70 D CB -0.236 40.553 40.800 -0.018 0.000 0.973 70 D HN 0.142 nan 8.370 nan 0.000 0.460 71 N N -0.721 117.932 118.700 -0.078 0.000 2.289 71 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 71 N C 1.427 176.892 175.510 -0.075 0.000 1.016 71 N CA 0.586 53.592 53.050 -0.074 0.000 0.872 71 N CB -0.538 37.899 38.487 -0.083 0.000 0.973 71 N HN 0.356 nan 8.380 nan 0.000 0.433 72 Y N 1.460 121.601 120.300 -0.265 0.000 2.242 72 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 72 Y C 0.980 176.831 175.900 -0.082 0.000 1.137 72 Y CA 1.194 59.157 58.100 -0.229 0.000 1.181 72 Y CB 0.261 38.507 38.460 -0.358 0.000 0.989 72 Y HN -0.118 nan 8.280 nan 0.000 0.527 73 K N 0.327 120.775 120.400 0.080 0.000 2.520 73 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 73 K C -0.211 176.396 176.600 0.010 0.000 1.035 73 K CA 0.463 56.783 56.287 0.055 0.000 1.188 73 K CB 0.169 32.708 32.500 0.064 0.000 0.894 73 K HN 0.393 nan 8.250 nan 0.000 0.497 74 D N -0.962 119.439 120.400 0.001 0.000 2.398 74 D HA -0.041 4.599 4.640 -0.000 0.000 0.210 74 D C 0.456 176.771 176.300 0.025 0.000 1.094 74 D CA -0.006 53.996 54.000 0.003 0.000 0.839 74 D CB 0.078 40.877 40.800 -0.002 0.000 0.963 74 D HN 0.113 nan 8.370 nan 0.000 0.506 75 Y N 2.143 122.355 120.300 -0.147 0.000 2.496 75 Y HA 0.120 4.670 4.550 -0.000 0.000 0.313 75 Y C 0.321 176.141 175.900 -0.132 0.000 1.184 75 Y CA 0.474 58.475 58.100 -0.165 0.000 1.275 75 Y CB -0.109 38.190 38.460 -0.269 0.000 1.103 75 Y HN -0.083 nan 8.280 nan 0.000 0.513 76 E N -0.206 119.894 120.200 -0.166 0.000 3.068 76 E HA 0.136 4.486 4.350 -0.000 0.000 0.156 76 E C -0.272 176.259 176.600 -0.114 0.000 0.914 76 E CA -0.216 56.068 56.400 -0.193 0.000 1.393 76 E CB -0.432 29.176 29.700 -0.154 0.000 1.016 76 E HN 0.179 nan 8.360 nan 0.000 0.434 77 K N 0.000 120.346 120.400 -0.090 0.000 2.780 77 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 77 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 77 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543