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 1ytf_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNAEASRVYE IIVESVVNEV REDFENAGID EQTLQDLKNI WQKKLT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.573 174.600 -0.045 0.000 1.055 2 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 3 N N 0.337 118.998 118.700 -0.065 0.000 2.308 3 N HA 0.737 5.479 4.740 0.004 0.000 0.283 3 N C 0.111 175.564 175.510 -0.095 0.000 1.105 3 N CA -0.148 52.856 53.050 -0.077 0.000 0.840 3 N CB 1.726 40.157 38.487 -0.093 0.000 1.633 3 N HN 0.578 nan 8.380 nan 0.000 0.476 4 A N 2.100 124.872 122.820 -0.079 0.000 1.924 4 A HA 0.073 4.396 4.320 0.004 0.000 0.211 4 A C 1.564 179.091 177.584 -0.095 0.000 1.198 4 A CA 0.835 52.825 52.037 -0.078 0.000 0.657 4 A CB -0.626 18.342 19.000 -0.054 0.000 0.852 4 A HN 0.819 nan 8.150 nan 0.000 0.454 5 E N 0.392 120.541 120.200 -0.085 0.000 2.130 5 E HA -0.218 4.135 4.350 0.004 0.000 0.196 5 E C 2.065 178.586 176.600 -0.132 0.000 0.998 5 E CA 1.175 57.525 56.400 -0.083 0.000 0.806 5 E CB -0.213 29.449 29.700 -0.063 0.000 0.738 5 E HN 0.534 nan 8.360 nan 0.000 0.459 6 A N 1.022 123.721 122.820 -0.202 0.000 1.851 6 A HA -0.248 4.074 4.320 0.004 0.000 0.216 6 A C 2.384 179.661 177.584 -0.512 0.000 1.195 6 A CA 2.539 54.338 52.037 -0.397 0.000 0.622 6 A CB -1.041 17.691 19.000 -0.447 0.000 0.831 6 A HN 0.487 nan 8.150 nan 0.000 0.444 7 S N -0.216 115.281 115.700 -0.340 0.000 2.383 7 S HA -0.246 4.227 4.470 0.004 0.000 0.229 7 S C 1.992 176.543 174.600 -0.082 0.000 1.030 7 S CA 1.625 59.708 58.200 -0.194 0.000 1.002 7 S CB -0.403 62.732 63.200 -0.108 0.000 0.829 7 S HN 0.532 nan 8.310 nan 0.000 0.467 8 R N 1.441 121.891 120.500 -0.083 0.000 2.066 8 R HA 0.069 4.411 4.340 0.004 0.000 0.232 8 R C 2.124 178.418 176.300 -0.010 0.000 1.131 8 R CA 1.755 57.830 56.100 -0.041 0.000 0.955 8 R CB -1.291 28.983 30.300 -0.042 0.000 0.851 8 R HN 0.333 nan 8.270 nan 0.000 0.432 9 V N 0.304 120.210 119.914 -0.013 0.000 2.287 9 V HA -0.278 3.844 4.120 0.004 0.000 0.248 9 V C 2.063 178.258 176.094 0.168 0.000 1.053 9 V CA 1.849 64.184 62.300 0.057 0.000 1.027 9 V CB -0.754 31.102 31.823 0.053 0.000 0.646 9 V HN 0.293 nan 8.190 nan 0.000 0.447 10 Y N 0.531 120.796 120.300 -0.059 0.000 2.165 10 Y HA -0.220 4.331 4.550 0.002 0.000 0.286 10 Y C 2.664 178.467 175.900 -0.163 0.000 1.155 10 Y CA 1.415 59.455 58.100 -0.101 0.000 1.164 10 Y CB -0.821 37.579 38.460 -0.100 0.000 0.978 10 Y HN 0.406 nan 8.280 nan 0.000 0.513 11 E N 0.243 120.466 120.200 0.039 0.000 2.051 11 E HA -0.180 4.173 4.350 0.004 0.000 0.192 11 E C 2.216 178.776 176.600 -0.067 0.000 0.991 11 E CA 1.262 57.629 56.400 -0.056 0.000 0.799 11 E CB -0.270 29.406 29.700 -0.040 0.000 0.748 11 E HN 0.427 nan 8.360 nan 0.000 0.449 12 I N 0.915 121.472 120.570 -0.022 0.000 2.208 12 I HA -0.308 3.864 4.170 0.004 0.000 0.245 12 I C 2.443 178.546 176.117 -0.022 0.000 1.097 12 I CA 0.993 62.284 61.300 -0.016 0.000 1.363 12 I CB -0.289 37.715 38.000 0.007 0.000 1.051 12 I HN 0.200 nan 8.210 nan 0.000 0.413 13 I N 0.027 120.586 120.570 -0.019 0.000 2.142 13 I HA -0.270 3.902 4.170 0.004 0.000 0.240 13 I C 2.563 178.628 176.117 -0.087 0.000 1.078 13 I CA 1.312 62.606 61.300 -0.009 0.000 1.343 13 I CB -0.422 37.592 38.000 0.022 0.000 1.046 13 I HN 0.007 nan 8.210 nan 0.000 0.405 14 V N 0.749 120.463 119.914 -0.333 0.000 2.255 14 V HA -0.260 3.862 4.120 0.004 0.000 0.247 14 V C 2.555 178.538 176.094 -0.185 0.000 1.051 14 V CA 1.874 63.850 62.300 -0.539 0.000 1.018 14 V CB -0.691 30.709 31.823 -0.705 0.000 0.641 14 V HN 0.407 nan 8.190 nan 0.000 0.445 15 E N -0.078 120.042 120.200 -0.134 0.000 2.058 15 E HA -0.211 4.141 4.350 0.004 0.000 0.194 15 E C 2.456 179.040 176.600 -0.025 0.000 0.997 15 E CA 1.729 58.088 56.400 -0.068 0.000 0.801 15 E CB -0.674 28.991 29.700 -0.058 0.000 0.746 15 E HN 0.525 nan 8.360 nan 0.000 0.450 16 S N 0.245 115.939 115.700 -0.010 0.000 2.356 16 S HA -0.115 4.357 4.470 0.004 0.000 0.223 16 S C 2.191 176.817 174.600 0.042 0.000 1.032 16 S CA 1.140 59.349 58.200 0.016 0.000 1.005 16 S CB -0.137 63.077 63.200 0.024 0.000 0.867 16 S HN 0.059 nan 8.310 nan 0.000 0.449 17 V N 1.460 121.426 119.914 0.087 0.000 2.261 17 V HA -0.144 3.978 4.120 0.004 0.000 0.246 17 V C 2.451 178.598 176.094 0.089 0.000 1.047 17 V CA 1.874 64.255 62.300 0.134 0.000 1.015 17 V CB -0.832 31.174 31.823 0.304 0.000 0.642 17 V HN 0.394 nan 8.190 nan 0.000 0.446 18 V N 0.752 120.715 119.914 0.082 0.000 2.231 18 V HA -0.347 3.776 4.120 0.004 0.000 0.248 18 V C 2.268 178.335 176.094 -0.045 0.000 1.054 18 V CA 2.725 65.021 62.300 -0.007 0.000 1.015 18 V CB -1.072 30.737 31.823 -0.023 0.000 0.638 18 V HN 0.592 nan 8.190 nan 0.000 0.444 19 N N -0.197 118.491 118.700 -0.021 0.000 2.149 19 N HA -0.168 4.574 4.740 0.004 0.000 0.188 19 N C 1.805 177.314 175.510 -0.001 0.000 1.019 19 N CA 1.528 54.568 53.050 -0.017 0.000 0.857 19 N CB -0.237 38.245 38.487 -0.009 0.000 0.997 19 N HN 0.619 nan 8.380 nan 0.000 0.426 20 E N -0.151 120.057 120.200 0.013 0.000 2.046 20 E HA -0.057 4.296 4.350 0.004 0.000 0.190 20 E C 1.744 178.366 176.600 0.036 0.000 0.982 20 E CA 0.833 57.248 56.400 0.026 0.000 0.800 20 E CB -0.000 29.720 29.700 0.034 0.000 0.756 20 E HN 0.077 nan 8.360 nan 0.000 0.449 21 V N 1.531 121.464 119.914 0.031 0.000 2.720 21 V HA -0.248 3.874 4.120 0.004 0.000 0.256 21 V C 2.344 178.491 176.094 0.090 0.000 1.082 21 V CA 1.581 63.920 62.300 0.065 0.000 1.101 21 V CB -0.581 31.256 31.823 0.023 0.000 0.693 21 V HN 0.217 nan 8.190 nan 0.000 0.479 22 R N 0.347 120.850 120.500 0.006 0.000 2.103 22 R HA -0.266 4.076 4.340 0.004 0.000 0.242 22 R C 2.338 178.709 176.300 0.119 0.000 1.142 22 R CA 2.263 58.383 56.100 0.033 0.000 0.960 22 R CB -0.255 30.040 30.300 -0.008 0.000 0.858 22 R HN 0.704 nan 8.270 nan 0.000 0.439 23 E N 0.218 120.470 120.200 0.087 0.000 2.023 23 E HA -0.237 4.115 4.350 0.004 0.000 0.196 23 E C 1.425 178.087 176.600 0.103 0.000 1.003 23 E CA 1.879 58.327 56.400 0.079 0.000 0.809 23 E CB -0.107 29.626 29.700 0.054 0.000 0.755 23 E HN 0.397 nan 8.360 nan 0.000 0.449 24 D N -0.406 120.067 120.400 0.121 0.000 2.123 24 D HA -0.173 4.469 4.640 0.004 0.000 0.196 24 D C 1.859 178.235 176.300 0.127 0.000 0.992 24 D CA 0.935 55.000 54.000 0.109 0.000 0.833 24 D CB -0.288 40.580 40.800 0.112 0.000 0.954 24 D HN 0.199 nan 8.370 nan 0.000 0.455 25 F N 1.735 121.688 119.950 0.005 0.000 2.126 25 F HA -0.133 4.396 4.527 0.003 0.000 0.299 25 F C 2.455 178.258 175.800 0.005 0.000 1.096 25 F CA 1.195 59.198 58.000 0.005 0.000 1.255 25 F CB -0.186 38.820 39.000 0.010 0.000 0.997 25 F HN -0.038 nan 8.300 nan 0.000 0.479 26 E N -0.586 119.724 120.200 0.184 0.000 2.152 26 E HA -0.169 4.184 4.350 0.004 0.000 0.192 26 E C 1.873 178.502 176.600 0.047 0.000 0.983 26 E CA 0.897 57.356 56.400 0.099 0.000 0.818 26 E CB -0.191 29.560 29.700 0.084 0.000 0.758 26 E HN 0.350 nan 8.360 nan 0.000 0.467 27 N N 1.235 119.959 118.700 0.040 0.000 2.106 27 N HA -0.110 4.633 4.740 0.004 0.000 0.188 27 N C 1.564 177.066 175.510 -0.014 0.000 1.029 27 N CA 1.324 54.381 53.050 0.013 0.000 0.848 27 N CB -0.335 38.160 38.487 0.014 0.000 1.007 27 N HN 0.098 nan 8.380 nan 0.000 0.423 28 A N 0.300 123.095 122.820 -0.042 0.000 2.239 28 A HA 0.273 4.595 4.320 0.004 0.000 0.209 28 A C 1.357 178.896 177.584 -0.076 0.000 1.171 28 A CA 0.764 52.751 52.037 -0.083 0.000 0.768 28 A CB -0.939 17.964 19.000 -0.161 0.000 0.790 28 A HN 0.344 nan 8.150 nan 0.000 0.478 29 G N -0.515 108.262 108.800 -0.039 0.000 2.390 29 G HA2 -0.318 3.644 3.960 0.004 0.000 0.299 29 G HA3 -0.318 3.644 3.960 0.004 0.000 0.299 29 G C 0.619 175.497 174.900 -0.037 0.000 1.002 29 G CA 0.794 45.880 45.100 -0.022 0.000 0.979 29 G HN 0.768 nan 8.290 nan 0.000 0.513 30 I N -0.512 120.018 120.570 -0.068 0.000 2.558 30 I HA 0.502 4.674 4.170 0.004 0.000 0.229 30 I C 0.726 176.850 176.117 0.012 0.000 1.060 30 I CA 1.688 62.936 61.300 -0.086 0.000 1.396 30 I CB 0.348 38.179 38.000 -0.281 0.000 1.207 30 I HN 0.291 nan 8.210 nan 0.000 0.423 31 D N -1.710 118.753 120.400 0.105 0.000 2.419 31 D HA 0.063 4.706 4.640 0.004 0.000 0.194 31 D C 0.086 176.506 176.300 0.200 0.000 1.096 31 D CA -0.138 53.939 54.000 0.128 0.000 0.821 31 D CB 0.444 41.298 40.800 0.090 0.000 3.027 31 D HN 0.234 nan 8.370 nan 0.000 0.479 32 E N 1.534 121.812 120.200 0.131 0.000 2.118 32 E HA -0.212 4.140 4.350 0.004 0.000 0.195 32 E C 1.198 177.839 176.600 0.067 0.000 0.992 32 E CA 1.861 58.317 56.400 0.093 0.000 0.804 32 E CB 0.209 29.941 29.700 0.052 0.000 0.741 32 E HN 0.445 nan 8.360 nan 0.000 0.458 33 Q N -0.481 119.361 119.800 0.069 0.000 2.369 33 Q HA 0.001 4.344 4.340 0.004 0.000 0.206 33 Q C 1.938 177.985 176.000 0.077 0.000 0.963 33 Q CA 1.368 57.204 55.803 0.054 0.000 0.894 33 Q CB -0.213 28.550 28.738 0.043 0.000 0.965 33 Q HN 0.308 nan 8.270 nan 0.000 0.475 34 T N 1.464 116.100 114.554 0.136 0.000 2.851 34 T HA -0.052 4.300 4.350 0.004 0.000 0.262 34 T C 1.802 176.631 174.700 0.214 0.000 1.043 34 T CA 0.489 62.708 62.100 0.198 0.000 1.140 34 T CB -0.136 68.891 68.868 0.264 0.000 0.872 34 T HN 0.125 nan 8.240 nan 0.000 0.446 35 L N 1.517 122.817 121.223 0.127 0.000 2.046 35 L HA -0.079 4.263 4.340 0.004 0.000 0.208 35 L C 2.365 179.151 176.870 -0.140 0.000 1.077 35 L CA 1.768 56.408 54.840 -0.333 0.000 0.747 35 L CB -0.746 40.994 42.059 -0.532 0.000 0.896 35 L HN 0.079 nan 8.230 nan 0.000 0.432 36 Q N -0.231 119.541 119.800 -0.047 0.000 2.124 36 Q HA -0.193 4.149 4.340 0.004 0.000 0.202 36 Q C 1.945 177.953 176.000 0.013 0.000 0.977 36 Q CA 1.721 57.514 55.803 -0.018 0.000 0.850 36 Q CB -0.492 28.245 28.738 -0.002 0.000 0.901 36 Q HN 0.614 nan 8.270 nan 0.000 0.429 37 D N 0.467 120.890 120.400 0.038 0.000 2.097 37 D HA -0.125 4.517 4.640 0.004 0.000 0.197 37 D C 2.051 178.393 176.300 0.070 0.000 0.984 37 D CA 0.438 54.471 54.000 0.055 0.000 0.826 37 D CB -0.304 40.536 40.800 0.067 0.000 0.973 37 D HN 0.109 nan 8.370 nan 0.000 0.460 38 L N 1.510 122.779 121.223 0.077 0.000 2.013 38 L HA -0.215 4.127 4.340 0.004 0.000 0.212 38 L C 2.117 179.080 176.870 0.156 0.000 1.073 38 L CA 1.923 56.824 54.840 0.100 0.000 0.753 38 L CB -0.479 41.622 42.059 0.070 0.000 0.890 38 L HN -0.102 nan 8.230 nan 0.000 0.432 39 K N -0.831 119.633 120.400 0.108 0.000 2.009 39 K HA -0.205 4.118 4.320 0.004 0.000 0.210 39 K C 1.938 178.588 176.600 0.084 0.000 1.049 39 K CA 1.796 58.151 56.287 0.112 0.000 0.929 39 K CB -0.155 32.355 32.500 0.017 0.000 0.714 39 K HN 0.448 nan 8.250 nan 0.000 0.440 40 N N 0.834 119.567 118.700 0.056 0.000 2.166 40 N HA -0.135 4.607 4.740 0.004 0.000 0.186 40 N C 1.926 177.477 175.510 0.068 0.000 1.019 40 N CA 1.385 54.460 53.050 0.041 0.000 0.856 40 N CB -0.188 38.316 38.487 0.028 0.000 0.993 40 N HN 0.303 nan 8.380 nan 0.000 0.426 41 I N -0.509 120.120 120.570 0.099 0.000 2.233 41 I HA -0.199 3.973 4.170 0.004 0.000 0.243 41 I C 2.398 178.620 176.117 0.176 0.000 1.093 41 I CA 0.687 62.052 61.300 0.108 0.000 1.380 41 I CB -0.341 37.714 38.000 0.092 0.000 1.067 41 I HN 0.160 nan 8.210 nan 0.000 0.413 42 W N 2.491 123.780 121.300 -0.017 0.000 2.317 42 W HA -0.246 4.415 4.660 0.002 0.000 0.318 42 W C 2.496 178.997 176.519 -0.030 0.000 1.227 42 W CA 1.612 58.940 57.345 -0.029 0.000 1.269 42 W CB -0.803 28.634 29.460 -0.039 0.000 1.155 42 W HN 0.197 nan 8.180 nan 0.000 0.484 43 Q N -0.122 119.711 119.800 0.055 0.000 2.291 43 Q HA -0.206 4.136 4.340 0.004 0.000 0.206 43 Q C 2.201 178.198 176.000 -0.004 0.000 0.976 43 Q CA 1.662 57.409 55.803 -0.094 0.000 0.875 43 Q CB -0.310 28.355 28.738 -0.121 0.000 0.927 43 Q HN 0.362 nan 8.270 nan 0.000 0.450 44 K N 0.836 121.265 120.400 0.047 0.000 2.007 44 K HA -0.112 4.210 4.320 0.004 0.000 0.206 44 K C 1.888 178.522 176.600 0.056 0.000 1.047 44 K CA 0.786 57.099 56.287 0.044 0.000 0.937 44 K CB 0.255 32.783 32.500 0.048 0.000 0.718 44 K HN -0.088 nan 8.250 nan 0.000 0.438 45 K N 1.001 121.454 120.400 0.088 0.000 2.009 45 K HA -0.178 4.144 4.320 0.004 0.000 0.210 45 K C 2.135 178.786 176.600 0.084 0.000 1.049 45 K CA 0.954 57.294 56.287 0.088 0.000 0.929 45 K CB -0.639 31.930 32.500 0.116 0.000 0.714 45 K HN 0.171 nan 8.250 nan 0.000 0.440 46 L N 1.726 123.009 121.223 0.099 0.000 2.127 46 L HA -0.157 4.185 4.340 0.004 0.000 0.211 46 L C 0.077 176.980 176.870 0.055 0.000 1.089 46 L CA 1.496 56.375 54.840 0.065 0.000 0.757 46 L CB -0.743 41.308 42.059 -0.013 0.000 0.899 46 L HN 0.376 nan 8.230 nan 0.000 0.434 47 T N 0.000 114.577 114.554 0.039 0.000 3.816 47 T HA 0.000 4.352 4.350 0.004 0.000 0.228 47 T CA 0.000 62.119 62.100 0.032 0.000 1.349 47 T CB 0.000 68.891 68.868 0.038 0.000 0.612 47 T HN 0.000 nan 8.240 nan 0.000 0.658