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 1pnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPQKCQREFQ QEQHLRACQQ WIRQQLAGSP F 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.004 176.000 0.006 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 2 P HA 0.205 nan 4.420 nan 0.000 0.282 2 P C 0.258 177.568 177.300 0.017 0.000 1.262 2 P CA -0.048 63.057 63.100 0.008 0.000 0.773 2 P CB 1.418 33.119 31.700 0.002 0.000 0.879 3 Q N 1.859 121.672 119.800 0.021 0.000 2.137 3 Q HA -0.115 4.295 4.340 0.117 0.000 0.198 3 Q C 1.712 177.736 176.000 0.040 0.000 0.960 3 Q CA 1.405 57.227 55.803 0.031 0.000 0.847 3 Q CB 0.024 28.778 28.738 0.027 0.000 0.915 3 Q HN 0.401 nan 8.270 nan 0.000 0.448 4 K N -0.425 119.995 120.400 0.033 0.000 2.063 4 K HA -0.180 4.210 4.320 0.117 0.000 0.208 4 K C 2.222 178.852 176.600 0.050 0.000 1.048 4 K CA 1.306 57.615 56.287 0.038 0.000 0.928 4 K CB -0.429 32.087 32.500 0.027 0.000 0.713 4 K HN 0.274 nan 8.250 nan 0.000 0.442 5 C N 1.993 121.313 119.300 0.034 0.000 2.440 5 C HA -0.160 4.370 4.460 0.117 0.000 0.282 5 C C 2.868 177.901 174.990 0.071 0.000 1.223 5 C CA 1.345 60.377 59.018 0.024 0.000 1.744 5 C CB -1.009 26.722 27.740 -0.014 0.000 2.061 5 C HN 0.553 nan 8.230 nan 0.000 0.456 6 Q N 0.306 120.153 119.800 0.079 0.000 2.152 6 Q HA -0.207 4.203 4.340 0.117 0.000 0.206 6 Q C 2.275 178.402 176.000 0.211 0.000 0.985 6 Q CA 1.287 57.186 55.803 0.160 0.000 0.863 6 Q CB -0.391 28.417 28.738 0.117 0.000 0.904 6 Q HN 0.604 nan 8.270 nan 0.000 0.422 7 R N 1.118 121.699 120.500 0.135 0.000 2.092 7 R HA -0.113 4.297 4.340 0.117 0.000 0.226 7 R C 2.141 178.529 176.300 0.146 0.000 1.140 7 R CA 1.498 57.667 56.100 0.117 0.000 0.910 7 R CB -0.618 29.726 30.300 0.073 0.000 0.822 7 R HN 0.248 nan 8.270 nan 0.000 0.433 8 E N 0.374 120.651 120.200 0.128 0.000 2.164 8 E HA -0.230 4.190 4.350 0.117 0.000 0.206 8 E C 1.617 178.351 176.600 0.224 0.000 1.032 8 E CA 1.345 57.826 56.400 0.135 0.000 0.832 8 E CB -0.413 29.349 29.700 0.103 0.000 0.742 8 E HN 0.170 nan 8.360 nan 0.000 0.460 9 F N 1.164 121.151 119.950 0.062 0.000 2.011 9 F HA -0.257 4.370 4.527 0.165 0.000 0.296 9 F C 2.363 178.309 175.800 0.244 0.000 1.144 9 F CA 2.132 60.178 58.000 0.077 0.000 1.185 9 F CB -0.885 38.123 39.000 0.014 0.000 0.961 9 F HN 0.076 nan 8.300 nan 0.000 0.485 10 Q N -0.448 119.490 119.800 0.230 0.000 2.062 10 Q HA -0.187 4.223 4.340 0.117 0.000 0.196 10 Q C 2.346 178.346 176.000 -0.000 0.000 0.967 10 Q CA 1.018 56.857 55.803 0.060 0.000 0.832 10 Q CB -0.370 28.384 28.738 0.027 0.000 0.899 10 Q HN 0.502 nan 8.270 nan 0.000 0.442 11 Q N 0.179 120.011 119.800 0.053 0.000 2.197 11 Q HA -0.236 4.174 4.340 0.117 0.000 0.211 11 Q C 1.503 177.517 176.000 0.024 0.000 0.993 11 Q CA 1.487 57.309 55.803 0.031 0.000 0.883 11 Q CB 0.165 28.934 28.738 0.051 0.000 0.916 11 Q HN 0.389 nan 8.270 nan 0.000 0.418 12 E N -0.036 120.198 120.200 0.057 0.000 2.016 12 E HA -0.046 4.374 4.350 0.117 0.000 0.200 12 E C 0.301 176.912 176.600 0.018 0.000 0.949 12 E CA 0.724 57.156 56.400 0.053 0.000 0.879 12 E CB 0.145 29.902 29.700 0.096 0.000 0.846 12 E HN 0.206 nan 8.360 nan 0.000 0.507 13 Q N -0.515 119.307 119.800 0.037 0.000 4.206 13 Q HA 0.046 4.456 4.340 0.117 0.000 0.121 13 Q C -1.611 174.421 176.000 0.054 0.000 0.844 13 Q CA -0.048 55.747 55.803 -0.014 0.000 0.903 13 Q CB -0.102 28.630 28.738 -0.011 0.000 1.510 13 Q HN 0.390 nan 8.270 nan 0.000 0.505 14 H N 2.768 121.744 119.070 -0.157 0.000 2.991 14 H HA -0.204 4.453 4.556 0.167 0.000 0.236 14 H C 0.709 176.018 175.328 -0.032 0.000 0.736 14 H CA -0.008 55.936 56.048 -0.173 0.000 1.490 14 H CB 0.259 29.837 29.762 -0.306 0.000 1.298 14 H HN 0.303 nan 8.280 nan 0.000 0.472 15 L N 2.602 123.917 121.223 0.154 0.000 2.510 15 L HA -0.158 4.252 4.340 0.117 0.000 0.300 15 L C 1.544 178.473 176.870 0.098 0.000 1.283 15 L CA 0.922 55.836 54.840 0.123 0.000 0.834 15 L CB -0.085 42.061 42.059 0.145 0.000 1.085 15 L HN 0.760 nan 8.230 nan 0.000 0.545 16 R N 0.753 121.301 120.500 0.080 0.000 2.167 16 R HA 0.203 4.613 4.340 0.117 0.000 0.195 16 R C 2.070 178.414 176.300 0.073 0.000 1.027 16 R CA 0.741 56.877 56.100 0.061 0.000 1.114 16 R CB -0.101 30.224 30.300 0.041 0.000 1.075 16 R HN 0.813 nan 8.270 nan 0.000 0.538 17 A N 0.948 123.816 122.820 0.080 0.000 2.042 17 A HA -0.230 4.160 4.320 0.117 0.000 0.222 17 A C 2.166 179.831 177.584 0.134 0.000 1.167 17 A CA 1.749 53.839 52.037 0.088 0.000 0.649 17 A CB -0.857 18.189 19.000 0.077 0.000 0.809 17 A HN 0.486 nan 8.150 nan 0.000 0.457 18 C N -1.452 117.950 119.300 0.169 0.000 2.467 18 C HA -0.023 4.508 4.460 0.117 0.000 0.279 18 C C 2.523 177.610 174.990 0.162 0.000 1.347 18 C CA 0.569 59.757 59.018 0.282 0.000 1.748 18 C CB -1.126 26.821 27.740 0.344 0.000 1.977 18 C HN 0.705 nan 8.230 nan 0.000 0.501 19 Q N 1.139 120.986 119.800 0.079 0.000 2.268 19 Q HA -0.290 4.120 4.340 0.117 0.000 0.213 19 Q C 2.137 178.143 176.000 0.011 0.000 0.995 19 Q CA 1.870 57.682 55.803 0.016 0.000 0.901 19 Q CB -0.188 28.562 28.738 0.021 0.000 0.921 19 Q HN 0.729 nan 8.270 nan 0.000 0.421 20 Q N -0.870 118.974 119.800 0.074 0.000 1.856 20 Q HA -0.205 4.205 4.340 0.117 0.000 0.233 20 Q C 1.755 177.817 176.000 0.103 0.000 0.995 20 Q CA 1.947 57.804 55.803 0.089 0.000 0.877 20 Q CB -0.835 27.976 28.738 0.121 0.000 0.937 20 Q HN 0.599 nan 8.270 nan 0.000 0.423 21 W N 2.746 124.052 121.300 0.011 0.000 2.311 21 W HA -0.310 4.291 4.660 -0.099 0.000 0.326 21 W C 2.025 178.551 176.519 0.013 0.000 1.239 21 W CA 2.125 59.476 57.345 0.009 0.000 1.258 21 W CB -0.969 28.496 29.460 0.008 0.000 1.165 21 W HN 0.346 nan 8.180 nan 0.000 0.466 22 I N 1.028 121.067 120.570 -0.886 0.000 2.161 22 I HA -0.393 3.847 4.170 0.117 0.000 0.246 22 I C 2.522 178.296 176.117 -0.572 0.000 1.048 22 I CA 2.908 63.512 61.300 -1.160 0.000 1.314 22 I CB -1.342 36.258 38.000 -0.667 0.000 1.014 22 I HN 0.325 nan 8.210 nan 0.000 0.418 23 R N -0.295 120.028 120.500 -0.295 0.000 2.046 23 R HA -0.094 4.317 4.340 0.117 0.000 0.223 23 R C 2.529 178.754 176.300 -0.126 0.000 1.179 23 R CA 0.942 56.941 56.100 -0.167 0.000 0.952 23 R CB -0.701 29.546 30.300 -0.088 0.000 0.843 23 R HN 0.542 nan 8.270 nan 0.000 0.439 24 Q N 1.045 120.807 119.800 -0.065 0.000 2.156 24 Q HA -0.327 4.083 4.340 0.117 0.000 0.211 24 Q C 1.875 177.864 176.000 -0.017 0.000 0.995 24 Q CA 2.528 58.321 55.803 -0.016 0.000 0.877 24 Q CB -0.305 28.456 28.738 0.038 0.000 0.920 24 Q HN 0.434 nan 8.270 nan 0.000 0.416 25 Q N 0.463 120.230 119.800 -0.054 0.000 2.224 25 Q HA -0.198 4.212 4.340 0.117 0.000 0.213 25 Q C 2.138 178.121 176.000 -0.028 0.000 0.998 25 Q CA 2.132 57.922 55.803 -0.022 0.000 0.895 25 Q CB -0.763 27.839 28.738 -0.228 0.000 0.926 25 Q HN 0.587 nan 8.270 nan 0.000 0.417 26 L N 0.186 121.367 121.223 -0.071 0.000 2.054 26 L HA -0.252 4.158 4.340 0.117 0.000 0.220 26 L C 1.447 178.308 176.870 -0.016 0.000 1.081 26 L CA 0.797 55.608 54.840 -0.047 0.000 0.780 26 L CB -1.299 40.727 42.059 -0.054 0.000 0.893 26 L HN 0.412 nan 8.230 nan 0.000 0.438 27 A N -0.355 122.459 122.820 -0.010 0.000 2.599 27 A HA 0.282 4.672 4.320 0.117 0.000 0.240 27 A C 1.000 178.593 177.584 0.016 0.000 1.109 27 A CA 0.871 52.909 52.037 0.001 0.000 0.798 27 A CB -0.281 18.721 19.000 0.004 0.000 1.050 27 A HN 0.636 nan 8.150 nan 0.000 0.518 28 G N -1.155 107.656 108.800 0.018 0.000 2.519 28 G HA2 0.483 4.513 3.960 0.117 0.000 0.229 28 G HA3 0.483 4.513 3.960 0.117 0.000 0.229 28 G C -0.297 174.620 174.900 0.028 0.000 1.333 28 G CA 0.452 45.569 45.100 0.027 0.000 0.939 28 G HN 2.336 nan 8.290 nan 0.000 0.501 29 S N -0.260 115.459 115.700 0.032 0.000 2.465 29 S HA 0.517 5.058 4.470 0.117 0.000 0.186 29 S C -2.416 172.223 174.600 0.064 0.000 0.839 29 S CA -0.810 57.417 58.200 0.044 0.000 1.037 29 S CB 1.167 64.389 63.200 0.037 0.000 1.407 29 S HN 0.501 nan 8.310 nan 0.000 0.396 30 P HA 0.481 nan 4.420 nan 0.000 0.276 30 P C 0.099 177.554 177.300 0.259 0.000 1.235 30 P CA -0.414 62.779 63.100 0.155 0.000 0.772 30 P CB 0.133 31.916 31.700 0.137 0.000 0.871 31 F N 0.000 119.954 119.950 0.006 0.000 2.286 31 F HA 0.000 4.598 4.527 0.118 0.000 0.279 31 F CA 0.000 58.003 58.000 0.005 0.000 1.383 31 F CB 0.000 39.003 39.000 0.004 0.000 1.145 31 F HN 0.000 nan 8.300 nan 0.000 0.574