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_C 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 4.340 4.340 -0.001 0.000 0.208 52 R C 0.000 176.300 176.300 -0.000 0.000 0.893 52 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 52 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 53 N N 3.526 122.226 118.700 -0.001 0.000 2.685 53 N HA 0.164 4.903 4.740 -0.000 0.000 0.252 53 N C -0.702 174.808 175.510 -0.000 0.000 1.261 53 N CA 0.302 53.352 53.050 -0.000 0.000 0.768 53 N CB 0.899 39.386 38.487 -0.000 0.000 1.304 53 N HN 0.220 8.600 8.380 -0.001 0.000 0.536 54 D N 3.280 123.680 120.400 -0.000 0.000 2.178 54 D HA -0.177 4.462 4.640 -0.001 0.000 0.202 54 D C 0.840 177.140 176.300 -0.000 0.000 0.974 54 D CA 2.679 56.678 54.000 -0.000 0.000 0.841 54 D CB 0.464 41.264 40.800 -0.000 0.000 0.953 54 D HN 0.397 8.767 8.370 -0.000 0.000 0.478 55 A N -0.502 122.318 122.820 -0.000 0.000 1.933 55 A HA -0.230 4.091 4.320 0.000 0.000 0.218 55 A C 2.076 179.660 177.584 0.000 0.000 1.175 55 A CA 3.040 55.077 52.037 0.000 0.000 0.628 55 A CB -0.678 18.322 19.000 0.000 0.000 0.814 55 A HN 0.371 8.503 8.150 -0.000 0.018 0.444 56 E N -1.385 118.815 120.200 -0.000 0.000 2.017 56 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 56 E C 2.757 179.356 176.600 -0.001 0.000 0.997 56 E CA 3.558 59.957 56.400 -0.001 0.000 0.804 56 E CB -0.197 29.502 29.700 -0.001 0.000 0.757 56 E HN 0.141 8.394 8.360 -0.000 0.106 0.448 57 R N -0.858 119.642 120.500 -0.001 0.000 2.075 57 R HA -0.199 4.140 4.340 -0.002 0.000 0.232 57 R C 2.732 179.031 176.300 -0.001 0.000 1.126 57 R CA 2.295 58.394 56.100 -0.001 0.000 0.963 57 R CB -0.356 29.944 30.300 -0.002 0.000 0.858 57 R HN -0.701 7.569 8.270 -0.001 0.000 0.435 58 L N -0.500 120.723 121.223 -0.001 0.000 2.017 58 L HA -0.309 4.031 4.340 -0.000 0.000 0.208 58 L C 1.097 177.968 176.870 0.000 0.000 1.073 58 L CA 3.025 57.865 54.840 -0.000 0.000 0.745 58 L CB -0.852 41.207 42.059 0.000 0.000 0.894 58 L HN 0.488 8.600 8.230 -0.001 0.117 0.432 59 A N -1.626 121.194 122.820 0.000 0.000 1.940 59 A HA -0.419 3.902 4.320 0.001 0.000 0.219 59 A C 1.772 179.356 177.584 0.000 0.000 1.176 59 A CA 3.250 55.288 52.037 0.001 0.000 0.631 59 A CB -0.960 18.040 19.000 0.001 0.000 0.814 59 A HN 0.420 8.443 8.150 0.000 0.127 0.446 60 D N -2.084 118.316 120.400 -0.001 0.000 2.123 60 D HA -0.316 4.323 4.640 -0.001 0.000 0.196 60 D C 2.239 178.538 176.300 -0.001 0.000 0.992 60 D CA 4.084 58.083 54.000 -0.002 0.000 0.833 60 D CB 0.033 40.831 40.800 -0.003 0.000 0.954 60 D HN -0.475 7.799 8.370 -0.001 0.096 0.455 61 E N -0.337 119.862 120.200 -0.001 0.000 2.012 61 E HA -0.375 3.975 4.350 -0.001 0.000 0.197 61 E C 2.422 179.023 176.600 0.001 0.000 1.007 61 E CA 3.251 59.651 56.400 -0.000 0.000 0.816 61 E CB -0.244 29.456 29.700 -0.000 0.000 0.762 61 E HN -0.763 7.499 8.360 -0.001 0.098 0.451 62 Q N -1.644 118.157 119.800 0.002 0.000 2.077 62 Q HA -0.340 4.002 4.340 0.003 0.000 0.206 62 Q C 2.705 178.707 176.000 0.004 0.000 0.989 62 Q CA 2.986 58.791 55.803 0.003 0.000 0.853 62 Q CB -0.301 28.438 28.738 0.003 0.000 0.907 62 Q HN -0.503 7.768 8.270 0.001 0.000 0.418 63 S N -0.619 115.083 115.700 0.003 0.000 2.370 63 S HA -0.401 4.072 4.470 0.005 0.000 0.226 63 S C 2.088 176.690 174.600 0.004 0.000 1.033 63 S CA 3.624 61.826 58.200 0.004 0.000 1.011 63 S CB -0.379 62.822 63.200 0.003 0.000 0.852 63 S HN 0.038 8.346 8.310 0.002 0.003 0.457 64 E N 2.371 122.572 120.200 0.002 0.000 2.204 64 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 64 E C 2.376 178.980 176.600 0.007 0.000 0.989 64 E CA 2.643 59.043 56.400 0.000 0.000 0.824 64 E CB -0.070 29.628 29.700 -0.004 0.000 0.756 64 E HN -0.270 7.991 8.360 0.001 0.100 0.477 65 L N -1.537 119.691 121.223 0.008 0.000 2.109 65 L HA -0.251 4.098 4.340 0.015 0.000 0.207 65 L C 2.488 179.368 176.870 0.017 0.000 1.086 65 L CA 2.899 57.746 54.840 0.012 0.000 0.760 65 L CB -0.102 41.962 42.059 0.009 0.000 0.910 65 L HN -0.219 7.866 8.230 0.006 0.148 0.437 66 V N -0.325 119.598 119.914 0.015 0.000 2.379 66 V HA -0.439 3.690 4.120 0.015 0.000 0.245 66 V C 1.607 177.717 176.094 0.026 0.000 1.044 66 V CA 3.011 65.321 62.300 0.016 0.000 1.036 66 V CB -0.965 30.865 31.823 0.012 0.000 0.664 66 V HN -0.383 7.722 8.190 0.011 0.092 0.453 67 K N -0.451 119.964 120.400 0.025 0.000 2.063 67 K HA -0.418 3.925 4.320 0.038 0.000 0.208 67 K C 1.761 178.400 176.600 0.065 0.000 1.048 67 K CA 3.839 60.146 56.287 0.034 0.000 0.928 67 K CB -0.768 31.740 32.500 0.014 0.000 0.713 67 K HN 0.057 8.317 8.250 0.017 0.000 0.442 68 K N -0.432 120.004 120.400 0.059 0.000 2.057 68 K HA -0.271 4.127 4.320 0.132 0.000 0.206 68 K C 2.061 178.743 176.600 0.137 0.000 1.050 68 K CA 2.869 59.220 56.287 0.106 0.000 0.935 68 K CB -0.068 32.472 32.500 0.067 0.000 0.715 68 K HN -0.614 7.651 8.250 0.036 0.007 0.439 69 M N 0.659 120.301 119.600 0.071 0.000 2.086 69 M HA -0.277 4.222 4.480 0.033 0.000 0.261 69 M C 1.873 178.186 176.300 0.022 0.000 1.067 69 M CA 3.017 58.340 55.300 0.037 0.000 1.116 69 M CB -0.425 32.185 32.600 0.016 0.000 1.348 69 M HN -0.621 7.620 8.290 0.052 0.081 0.407 70 V N -0.516 119.419 119.914 0.034 0.000 2.392 70 V HA -0.514 3.586 4.120 -0.033 0.000 0.249 70 V C 1.902 178.002 176.094 0.009 0.000 1.059 70 V CA 4.202 66.505 62.300 0.006 0.000 1.051 70 V CB -1.368 30.467 31.823 0.021 0.000 0.658 70 V HN 0.228 8.445 8.190 0.045 0.000 0.455 71 F N 1.385 121.295 119.950 -0.067 0.000 2.043 71 F HA -0.533 3.945 4.527 -0.081 0.000 0.297 71 F C 1.493 177.241 175.800 -0.086 0.000 1.121 71 F CA 3.646 61.604 58.000 -0.069 0.000 1.199 71 F CB -0.369 38.609 39.000 -0.037 0.000 0.968 71 F HN -0.117 8.230 8.300 0.225 0.087 0.478 72 D N -1.558 118.646 120.400 -0.328 0.000 2.106 72 D HA -0.367 3.864 4.640 -0.681 0.000 0.191 72 D C 2.433 178.534 176.300 -0.332 0.000 0.997 72 D CA 3.716 57.467 54.000 -0.415 0.000 0.834 72 D CB -0.624 40.074 40.800 -0.170 0.000 0.956 72 D HN -0.524 7.840 8.370 -0.010 0.000 0.448 73 T N 2.724 117.147 114.554 -0.220 0.000 2.569 73 T HA -0.305 3.942 4.350 -0.170 0.000 0.263 73 T C 2.145 176.667 174.700 -0.297 0.000 1.074 73 T CA 4.289 66.269 62.100 -0.200 0.000 1.176 73 T CB -0.247 68.539 68.868 -0.137 0.000 0.863 73 T HN -0.428 7.717 8.240 -0.158 0.000 0.410 74 L N 0.226 121.222 121.223 -0.377 0.000 2.081 74 L HA -0.519 3.334 4.340 -0.812 0.000 0.212 74 L C 1.753 178.191 176.870 -0.720 0.000 1.080 74 L CA 3.055 57.453 54.840 -0.736 0.000 0.754 74 L CB -0.704 40.902 42.059 -0.756 0.000 0.893 74 L HN 0.406 8.372 8.230 -0.280 0.096 0.433 75 K N -0.022 120.084 120.400 -0.490 0.000 1.977 75 K HA -0.469 3.703 4.320 -0.246 0.000 0.218 75 K C 2.117 178.575 176.600 -0.236 0.000 1.051 75 K CA 3.740 59.789 56.287 -0.396 0.000 0.953 75 K CB -0.380 31.679 32.500 -0.735 0.000 0.727 75 K HN 0.462 8.288 8.250 -0.490 0.129 0.445 76 D N -0.769 119.487 120.400 -0.240 0.000 2.178 76 D HA -0.233 4.345 4.640 -0.103 0.000 0.201 76 D C 2.573 178.821 176.300 -0.087 0.000 0.980 76 D CA 3.113 57.031 54.000 -0.137 0.000 0.842 76 D CB 0.050 40.771 40.800 -0.130 0.000 0.948 76 D HN -0.561 7.626 8.370 -0.305 0.000 0.472 77 L N 0.129 121.272 121.223 -0.134 0.000 2.056 77 L HA -0.248 4.075 4.340 -0.028 0.000 0.207 77 L C 1.660 178.591 176.870 0.103 0.000 1.078 77 L CA 2.880 57.683 54.840 -0.062 0.000 0.749 77 L CB -0.318 41.655 42.059 -0.144 0.000 0.901 77 L HN 0.130 8.033 8.230 -0.221 0.193 0.433 78 Y N -3.442 116.838 120.300 -0.033 0.000 2.516 78 Y HA -0.218 4.325 4.550 -0.012 0.000 0.291 78 Y C 2.517 178.406 175.900 -0.018 0.000 1.131 78 Y CA -0.265 57.824 58.100 -0.018 0.000 1.281 78 Y CB -1.165 37.291 38.460 -0.008 0.000 1.013 78 Y HN 0.439 8.458 8.280 -0.105 0.198 0.554 79 K N -0.070 120.402 120.400 0.120 0.000 2.167 79 K HA -0.141 4.301 4.320 0.066 -0.083 0.203 79 K C 1.542 178.168 176.600 0.042 0.000 1.052 79 K CA 1.967 58.289 56.287 0.059 0.000 0.956 79 K CB -0.227 32.282 32.500 0.015 0.000 0.735 79 K HN -0.412 7.720 8.250 0.076 0.163 0.451 80 K N -1.401 119.024 120.400 0.042 0.000 2.152 80 K HA -0.235 4.095 4.320 0.016 0.000 0.206 80 K C 1.233 177.851 176.600 0.030 0.000 1.048 80 K CA 2.884 59.188 56.287 0.028 0.000 0.933 80 K CB -0.009 32.506 32.500 0.026 0.000 0.721 80 K HN -0.447 7.831 8.250 0.048 0.000 0.447 81 T N -5.020 109.561 114.554 0.044 0.000 2.770 81 T HA -0.133 4.229 4.350 0.019 0.000 0.258 81 T C 0.813 175.522 174.700 0.015 0.000 1.039 81 T CA 1.797 63.913 62.100 0.026 0.000 1.143 81 T CB 0.141 69.021 68.868 0.020 0.000 0.866 81 T HN -0.619 7.638 8.240 0.069 0.025 0.428 82 T N 0.000 114.566 114.554 0.020 0.000 3.816 82 T HA 0.000 4.354 4.350 0.007 0.000 0.228 82 T CA 0.000 62.108 62.100 0.014 0.000 1.349 82 T CB 0.000 68.874 68.868 0.011 0.000 0.612 82 T HN 0.000 8.261 8.240 0.035 0.000 0.658