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 1rqt_12_A DATA FIRST_RESID 1 DATA SEQUENCE SITKDQIIEA VAAMSVMDVV ELISAMEEKF GVSAAAA 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 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 I N 5.612 126.184 120.570 0.002 0.000 2.541 2 I HA 0.156 4.328 4.170 0.003 0.000 0.295 2 I C -0.549 175.569 176.117 0.001 0.000 1.137 2 I CA -0.203 61.099 61.300 0.003 0.000 1.256 2 I CB -0.889 37.114 38.000 0.004 0.000 1.648 2 I HN 0.030 8.242 8.210 0.002 0.000 0.570 3 T N 1.097 115.651 114.554 0.000 0.000 2.934 3 T HA 0.245 4.594 4.350 -0.002 0.000 0.283 3 T C 0.464 175.163 174.700 -0.003 0.000 1.005 3 T CA -1.733 60.366 62.100 -0.001 0.000 1.041 3 T CB 2.256 71.123 68.868 -0.002 0.000 1.042 3 T HN -0.558 7.633 8.240 0.000 0.049 0.505 4 K N 0.902 121.299 120.400 -0.005 0.000 2.063 4 K HA -0.324 3.991 4.320 -0.008 0.000 0.208 4 K C 2.169 178.765 176.600 -0.007 0.000 1.048 4 K CA 3.994 60.276 56.287 -0.008 0.000 0.928 4 K CB -0.149 32.344 32.500 -0.011 0.000 0.713 4 K HN 0.556 8.803 8.250 -0.005 0.000 0.442 5 D N -2.882 117.515 120.400 -0.006 0.000 2.123 5 D HA -0.312 4.325 4.640 -0.006 0.000 0.196 5 D C 1.659 177.957 176.300 -0.003 0.000 0.992 5 D CA 3.617 57.614 54.000 -0.005 0.000 0.833 5 D CB -0.480 40.318 40.800 -0.004 0.000 0.954 5 D HN 0.076 8.443 8.370 -0.005 0.000 0.455 6 Q N -2.099 117.700 119.800 -0.002 0.000 2.248 6 Q HA -0.260 4.080 4.340 -0.001 0.000 0.208 6 Q C 2.286 178.286 176.000 -0.000 0.000 0.984 6 Q CA 2.539 58.341 55.803 -0.001 0.000 0.875 6 Q CB -0.227 28.511 28.738 0.000 0.000 0.910 6 Q HN -0.656 7.530 8.270 -0.002 0.083 0.433 7 I N -2.495 118.074 120.570 -0.001 0.000 2.406 7 I HA -0.232 3.939 4.170 0.002 0.000 0.249 7 I C 1.634 177.750 176.117 -0.002 0.000 1.122 7 I CA 0.634 61.934 61.300 -0.001 0.000 1.431 7 I CB -0.692 37.306 38.000 -0.002 0.000 1.087 7 I HN -0.388 7.668 8.210 -0.002 0.153 0.424 8 I N 0.452 121.020 120.570 -0.004 0.000 2.163 8 I HA -0.600 3.567 4.170 -0.005 0.000 0.243 8 I C 2.191 178.307 176.117 -0.002 0.000 1.085 8 I CA 4.130 65.427 61.300 -0.004 0.000 1.347 8 I CB -0.515 37.482 38.000 -0.005 0.000 1.044 8 I HN -0.398 7.698 8.210 -0.004 0.111 0.408 9 E N -2.174 118.025 120.200 -0.001 0.000 2.338 9 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 9 E C 1.002 177.603 176.600 0.001 0.000 1.007 9 E CA 2.237 58.637 56.400 -0.000 0.000 0.849 9 E CB -0.834 28.866 29.700 -0.000 0.000 0.774 9 E HN -0.431 7.928 8.360 -0.001 0.000 0.506 10 A N -1.832 120.988 122.820 0.001 0.000 1.930 10 A HA -0.119 4.203 4.320 0.003 0.000 0.215 10 A C 1.526 179.112 177.584 0.003 0.000 1.176 10 A CA 2.657 54.696 52.037 0.003 0.000 0.632 10 A CB 0.213 19.216 19.000 0.004 0.000 0.819 10 A HN -0.211 7.735 8.150 0.001 0.204 0.445 11 V N -2.161 117.754 119.914 0.002 0.000 3.129 11 V HA -0.260 3.863 4.120 0.004 0.000 0.259 11 V C 0.187 176.282 176.094 0.002 0.000 1.116 11 V CA 1.986 64.288 62.300 0.002 0.000 1.127 11 V CB 0.011 31.834 31.823 0.001 0.000 0.742 11 V HN -0.619 7.466 8.190 0.001 0.106 0.474 12 A N -3.960 118.860 122.820 0.001 0.000 2.251 12 A HA 0.008 4.328 4.320 0.001 0.000 0.209 12 A C 0.054 177.639 177.584 0.001 0.000 1.187 12 A CA 0.503 52.541 52.037 0.001 0.000 0.823 12 A CB -0.108 18.892 19.000 -0.000 0.000 0.846 12 A HN -0.641 7.361 8.150 0.001 0.149 0.486 13 A N -1.235 121.586 122.820 0.002 0.000 2.063 13 A HA 0.152 4.473 4.320 0.002 0.000 0.211 13 A C 0.403 177.989 177.584 0.003 0.000 1.177 13 A CA 0.627 52.665 52.037 0.002 0.000 0.759 13 A CB 0.843 19.845 19.000 0.003 0.000 0.857 13 A HN -0.629 7.328 8.150 0.002 0.195 0.468 14 M N -1.063 118.540 119.600 0.003 0.000 2.494 14 M HA 0.156 4.638 4.480 0.004 0.000 0.300 14 M C -1.606 174.696 176.300 0.004 0.000 1.189 14 M CA -0.812 54.490 55.300 0.004 0.000 0.982 14 M CB 1.723 34.326 32.600 0.005 0.000 1.534 14 M HN -0.710 7.582 8.290 0.003 0.000 0.488 15 S N -0.255 115.447 115.700 0.004 0.000 2.624 15 S HA 0.033 4.505 4.470 0.003 0.000 0.263 15 S C 0.918 175.520 174.600 0.004 0.000 1.287 15 S CA -0.530 57.672 58.200 0.003 0.000 0.990 15 S CB 0.973 64.175 63.200 0.003 0.000 0.950 15 S HN -0.053 8.260 8.310 0.004 0.000 0.561 16 V N 2.190 122.106 119.914 0.003 0.000 2.295 16 V HA -0.401 3.721 4.120 0.003 0.000 0.246 16 V C 1.962 178.058 176.094 0.005 0.000 1.049 16 V CA 4.073 66.376 62.300 0.003 0.000 1.024 16 V CB -0.432 31.393 31.823 0.003 0.000 0.648 16 V HN 0.640 8.832 8.190 0.003 0.000 0.447 17 M N -1.933 117.670 119.600 0.004 0.000 2.086 17 M HA -0.291 4.192 4.480 0.005 0.000 0.261 17 M C 2.003 178.307 176.300 0.006 0.000 1.067 17 M CA 3.363 58.666 55.300 0.005 0.000 1.116 17 M CB -1.471 31.132 32.600 0.004 0.000 1.348 17 M HN -0.128 8.164 8.290 0.004 0.000 0.407 18 D N -1.245 119.158 120.400 0.006 0.000 2.182 18 D HA -0.242 4.403 4.640 0.007 0.000 0.201 18 D C 2.591 178.896 176.300 0.009 0.000 0.986 18 D CA 3.512 57.517 54.000 0.007 0.000 0.847 18 D CB -0.183 40.621 40.800 0.007 0.000 0.942 18 D HN -0.129 8.244 8.370 0.005 0.000 0.467 19 V N -0.324 119.594 119.914 0.008 0.000 2.591 19 V HA -0.435 3.692 4.120 0.011 0.000 0.249 19 V C 1.348 177.449 176.094 0.011 0.000 1.053 19 V CA 3.720 66.025 62.300 0.009 0.000 1.068 19 V CB 0.170 31.997 31.823 0.007 0.000 0.689 19 V HN -0.414 7.646 8.190 0.007 0.134 0.462 20 V N 1.526 121.445 119.914 0.010 0.000 2.332 20 V HA -0.654 3.472 4.120 0.010 0.000 0.248 20 V C 1.944 178.046 176.094 0.014 0.000 1.055 20 V CA 5.099 67.406 62.300 0.010 0.000 1.038 20 V CB -0.390 31.438 31.823 0.008 0.000 0.651 20 V HN 0.119 8.206 8.190 0.008 0.108 0.450 21 E N -0.466 119.742 120.200 0.013 0.000 2.051 21 E HA -0.378 3.981 4.350 0.015 0.000 0.192 21 E C 2.366 178.979 176.600 0.021 0.000 0.991 21 E CA 3.363 59.772 56.400 0.015 0.000 0.799 21 E CB -0.154 29.553 29.700 0.012 0.000 0.748 21 E HN -0.602 7.765 8.360 0.011 0.000 0.449 22 L N 0.303 121.540 121.223 0.022 0.000 1.956 22 L HA -0.402 3.957 4.340 0.033 0.000 0.216 22 L C 1.807 178.700 176.870 0.039 0.000 1.073 22 L CA 3.527 58.385 54.840 0.030 0.000 0.762 22 L CB 0.045 42.119 42.059 0.025 0.000 0.889 22 L HN -0.708 7.468 8.230 0.018 0.064 0.433 23 I N -2.348 118.240 120.570 0.030 0.000 2.194 23 I HA -0.635 3.556 4.170 0.035 0.000 0.246 23 I C 2.113 178.255 176.117 0.042 0.000 1.093 23 I CA 4.343 65.662 61.300 0.032 0.000 1.355 23 I CB -0.374 37.637 38.000 0.018 0.000 1.046 23 I HN 0.185 8.408 8.210 0.022 0.000 0.413 24 S N -0.065 115.656 115.700 0.034 0.000 2.368 24 S HA -0.383 4.107 4.470 0.033 0.000 0.225 24 S C 1.867 176.493 174.600 0.044 0.000 1.030 24 S CA 4.186 62.406 58.200 0.033 0.000 0.999 24 S CB -0.270 62.944 63.200 0.023 0.000 0.844 24 S HN -0.091 8.044 8.310 0.027 0.191 0.459 25 A N 2.215 125.063 122.820 0.046 0.000 1.851 25 A HA -0.414 3.923 4.320 0.029 0.000 0.216 25 A C 1.710 179.343 177.584 0.082 0.000 1.195 25 A CA 3.148 55.213 52.037 0.046 0.000 0.622 25 A CB -0.756 18.268 19.000 0.040 0.000 0.831 25 A HN 0.292 8.272 8.150 0.041 0.195 0.444 26 M N -1.346 118.338 119.600 0.140 0.000 2.082 26 M HA -0.566 4.143 4.480 0.382 0.000 0.258 26 M C 2.455 178.917 176.300 0.270 0.000 1.069 26 M CA 4.295 59.775 55.300 0.301 0.000 1.102 26 M CB -0.237 32.519 32.600 0.259 0.000 1.336 26 M HN -0.331 8.028 8.290 0.117 0.000 0.404 27 E N -1.250 119.036 120.200 0.143 0.000 2.086 27 E HA -0.466 3.949 4.350 0.109 0.000 0.200 27 E C 2.477 179.135 176.600 0.097 0.000 1.012 27 E CA 3.398 59.860 56.400 0.103 0.000 0.812 27 E CB -0.427 29.308 29.700 0.058 0.000 0.743 27 E HN 0.005 8.428 8.360 0.105 0.000 0.453 28 E N -2.520 117.721 120.200 0.069 0.000 2.051 28 E HA -0.266 4.105 4.350 0.035 0.000 0.189 28 E C 1.501 178.109 176.600 0.014 0.000 0.979 28 E CA 1.971 58.392 56.400 0.035 0.000 0.803 28 E CB 0.138 29.847 29.700 0.016 0.000 0.761 28 E HN -0.657 7.657 8.360 0.065 0.085 0.451 29 K N -1.247 119.149 120.400 -0.008 0.000 1.969 29 K HA -0.276 3.962 4.320 -0.136 0.000 0.216 29 K C 2.691 179.186 176.600 -0.176 0.000 1.048 29 K CA 2.238 58.437 56.287 -0.146 0.000 0.948 29 K CB -0.122 32.224 32.500 -0.257 0.000 0.726 29 K HN 0.009 8.162 8.250 0.026 0.112 0.442 30 F N -4.085 115.865 119.950 -0.000 0.000 2.771 30 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 30 F C 0.382 176.182 175.800 -0.000 0.000 1.177 30 F CA 0.841 58.841 58.000 -0.000 0.000 1.450 30 F CB 0.251 39.251 39.000 -0.000 0.000 1.114 30 F HN -0.117 8.227 8.300 0.239 0.100 0.587 31 G N -0.863 108.017 108.800 0.134 0.000 2.412 31 G HA2 -0.372 3.725 3.960 0.063 0.000 0.297 31 G HA3 -0.372 3.621 3.960 0.056 0.000 0.297 31 G C 0.220 175.172 174.900 0.088 0.000 0.965 31 G CA 0.790 45.939 45.100 0.082 0.000 1.134 31 G HN -0.289 7.926 8.290 0.104 0.137 0.511 32 V N 0.164 120.139 119.914 0.101 0.000 2.615 32 V HA 0.234 4.387 4.120 0.055 0.000 0.308 32 V C -1.397 174.722 176.094 0.040 0.000 1.257 32 V CA -0.777 61.562 62.300 0.064 0.000 1.454 32 V CB -0.981 30.873 31.823 0.053 0.000 1.537 32 V HN -0.509 7.756 8.190 0.126 0.000 0.566 33 S N 3.406 119.127 115.700 0.036 0.000 2.525 33 S HA 0.152 4.636 4.470 0.023 0.000 0.290 33 S C -0.428 174.183 174.600 0.018 0.000 1.152 33 S CA -0.395 57.820 58.200 0.025 0.000 1.072 33 S CB 1.176 64.391 63.200 0.025 0.000 1.027 33 S HN -0.626 7.650 8.310 0.039 0.057 0.500 34 A N 2.923 125.750 122.820 0.013 0.000 2.881 34 A HA 0.017 4.343 4.320 0.010 0.000 0.265 34 A C -1.767 175.821 177.584 0.007 0.000 1.297 34 A CA 0.606 52.648 52.037 0.009 0.000 0.989 34 A CB 0.094 19.099 19.000 0.008 0.000 1.421 34 A HN 0.301 8.458 8.150 0.012 0.000 0.688 35 A N 0.505 123.329 122.820 0.007 0.000 2.893 35 A HA 0.679 5.002 4.320 0.004 0.000 0.298 35 A C -0.212 177.375 177.584 0.005 0.000 1.227 35 A CA 0.332 52.372 52.037 0.005 0.000 0.845 35 A CB 0.542 19.545 19.000 0.005 0.000 1.430 35 A HN 1.199 9.354 8.150 0.008 0.000 0.493 36 A N 1.107 123.929 122.820 0.005 0.000 2.540 36 A HA 0.393 4.716 4.320 0.005 0.000 0.268 36 A C 0.631 178.218 177.584 0.004 0.000 1.061 36 A CA 2.028 54.068 52.037 0.004 0.000 0.821 36 A CB -0.443 18.559 19.000 0.004 0.000 0.970 36 A HN 1.556 9.708 8.150 0.004 0.000 0.524 37 A N 0.000 122.823 122.820 0.004 0.000 2.254 37 A HA 0.000 4.322 4.320 0.003 0.000 0.244 37 A CA 0.000 52.039 52.037 0.004 0.000 0.836 37 A CB 0.000 19.002 19.000 0.004 0.000 0.831 37 A HN 0.000 8.153 8.150 0.005 0.000 0.486