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 1pnh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVcNLRRcQL ScRSLGLLGK cIGVKcEcVK H 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 T HA 0.000 4.350 4.350 0.001 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 V N 0.573 120.488 119.914 0.001 0.000 3.554 2 V HA 0.309 4.429 4.120 0.001 0.000 0.309 2 V C -1.686 174.408 176.094 0.001 0.000 1.435 2 V CA -1.098 61.203 62.300 0.001 0.000 0.978 2 V CB 1.452 33.275 31.823 0.001 0.000 1.144 2 V HN -0.251 7.939 8.190 0.001 0.000 0.479 3 c N 2.684 121.285 118.600 0.002 0.000 2.432 3 c HA 0.196 4.767 4.570 0.002 0.000 0.334 3 c C -1.171 172.921 174.090 0.002 0.000 1.155 3 c CA -0.658 55.672 56.329 0.002 0.000 1.335 3 c CB -0.267 42.244 42.510 0.002 0.000 1.964 3 c HN 0.290 8.521 8.230 0.002 0.000 0.444 4 N N 7.573 126.275 118.700 0.003 0.000 2.400 4 N HA 0.032 4.774 4.740 0.003 0.000 0.278 4 N C 0.296 175.808 175.510 0.004 0.000 1.247 4 N CA -0.199 52.853 53.050 0.003 0.000 0.970 4 N CB -0.496 37.993 38.487 0.003 0.000 1.312 4 N HN 0.374 8.756 8.380 0.002 0.000 0.488 5 L N 6.356 127.581 121.223 0.004 0.000 1.955 5 L HA -0.301 4.043 4.340 0.005 0.000 0.213 5 L C 1.248 178.122 176.870 0.006 0.000 1.072 5 L CA 4.676 59.519 54.840 0.005 0.000 0.755 5 L CB 0.231 42.293 42.059 0.006 0.000 0.888 5 L HN -0.422 7.810 8.230 0.004 0.000 0.432 6 R N -1.827 118.677 120.500 0.006 0.000 2.140 6 R HA -0.444 3.900 4.340 0.007 0.000 0.250 6 R C 2.239 178.542 176.300 0.005 0.000 1.150 6 R CA 4.283 60.387 56.100 0.006 0.000 0.966 6 R CB -1.173 29.130 30.300 0.005 0.000 0.869 6 R HN 0.351 8.624 8.270 0.005 0.000 0.445 7 R N -0.811 119.692 120.500 0.004 0.000 2.073 7 R HA -0.181 4.161 4.340 0.004 0.000 0.229 7 R C 2.479 178.781 176.300 0.005 0.000 1.120 7 R CA 2.958 59.061 56.100 0.004 0.000 0.967 7 R CB -0.288 30.014 30.300 0.003 0.000 0.862 7 R HN 0.012 8.204 8.270 0.004 0.080 0.436 8 c N 1.118 119.721 118.600 0.005 0.000 2.432 8 c HA -0.393 4.180 4.570 0.005 0.000 0.277 8 c C 1.995 176.089 174.090 0.007 0.000 1.249 8 c CA 3.201 59.533 56.329 0.005 0.000 1.725 8 c CB -1.410 41.103 42.510 0.005 0.000 2.028 8 c HN 0.773 8.796 8.230 0.005 0.209 0.477 9 Q N 1.679 121.484 119.800 0.008 0.000 1.975 9 Q HA -0.401 3.946 4.340 0.013 0.000 0.205 9 Q C 2.805 178.811 176.000 0.010 0.000 0.990 9 Q CA 3.387 59.197 55.803 0.011 0.000 0.845 9 Q CB -0.229 28.517 28.738 0.013 0.000 0.913 9 Q HN 0.577 8.722 8.270 0.008 0.130 0.420 10 L N -3.784 117.443 121.223 0.008 0.000 2.129 10 L HA -0.381 3.963 4.340 0.006 0.000 0.212 10 L C 2.096 178.970 176.870 0.006 0.000 1.087 10 L CA 3.319 58.162 54.840 0.006 0.000 0.757 10 L CB -1.399 40.662 42.059 0.004 0.000 0.896 10 L HN 0.069 8.304 8.230 0.007 0.000 0.434 11 S N -0.218 115.486 115.700 0.006 0.000 2.348 11 S HA -0.328 4.144 4.470 0.004 0.000 0.221 11 S C 2.584 177.187 174.600 0.006 0.000 1.033 11 S CA 3.653 61.856 58.200 0.005 0.000 1.010 11 S CB -0.092 63.110 63.200 0.005 0.000 0.891 11 S HN -0.190 7.904 8.310 0.006 0.220 0.442 12 c N 2.131 120.736 118.600 0.007 0.000 2.446 12 c HA -0.138 4.437 4.570 0.007 0.000 0.277 12 c C 2.166 176.262 174.090 0.009 0.000 1.275 12 c CA 2.613 58.947 56.329 0.009 0.000 1.727 12 c CB -1.818 40.699 42.510 0.011 0.000 2.010 12 c HN 0.086 8.245 8.230 0.008 0.076 0.486 13 R N -0.332 120.173 120.500 0.010 0.000 2.185 13 R HA -0.357 4.277 4.340 0.011 -0.287 0.247 13 R C 1.720 178.024 176.300 0.006 0.000 1.159 13 R CA 3.033 59.139 56.100 0.009 0.000 0.988 13 R CB -0.396 29.908 30.300 0.007 0.000 0.871 13 R HN 0.631 8.733 8.270 0.010 0.173 0.458 14 S N -1.425 114.278 115.700 0.005 0.000 2.374 14 S HA -0.261 4.211 4.470 0.003 0.000 0.227 14 S C 1.823 176.425 174.600 0.004 0.000 1.037 14 S CA 2.723 60.926 58.200 0.004 0.000 1.024 14 S CB -0.344 62.858 63.200 0.004 0.000 0.861 14 S HN -0.657 7.495 8.310 0.006 0.161 0.456 15 L N -2.161 119.065 121.223 0.006 0.000 2.291 15 L HA -0.147 4.195 4.340 0.005 0.000 0.214 15 L C 0.599 177.472 176.870 0.006 0.000 1.120 15 L CA 0.864 55.707 54.840 0.006 0.000 0.799 15 L CB 0.456 42.519 42.059 0.007 0.000 0.925 15 L HN 0.017 8.141 8.230 0.006 0.110 0.446 16 G N -2.542 106.262 108.800 0.007 0.000 2.391 16 G HA2 -0.292 3.703 3.960 0.004 0.000 0.204 16 G HA3 -0.292 3.671 3.960 0.006 0.000 0.204 16 G C -0.273 174.633 174.900 0.011 0.000 1.012 16 G CA -0.014 45.090 45.100 0.007 0.000 0.651 16 G HN -0.177 7.934 8.290 0.007 0.184 0.494 17 L N -1.675 119.558 121.223 0.016 0.000 2.469 17 L HA 0.659 5.017 4.340 0.030 0.000 0.172 17 L C -0.905 175.982 176.870 0.029 0.000 1.042 17 L CA 0.081 54.937 54.840 0.025 0.000 0.992 17 L CB 0.778 42.852 42.059 0.025 0.000 1.556 17 L HN -0.358 7.821 8.230 0.014 0.059 0.497 18 L N -7.343 113.905 121.223 0.041 0.000 2.323 18 L HA 0.570 4.930 4.340 0.034 0.000 0.265 18 L C -1.426 175.463 176.870 0.032 0.000 1.012 18 L CA -1.273 53.593 54.840 0.044 0.000 0.820 18 L CB 2.917 45.023 42.059 0.079 0.000 1.334 18 L HN -0.022 8.235 8.230 0.045 0.000 0.427 19 G N -2.137 106.679 108.800 0.027 0.000 2.498 19 G HA2 0.564 4.712 3.960 0.015 0.000 0.312 19 G HA3 0.564 4.533 3.960 0.015 0.000 0.312 19 G C -1.826 173.084 174.900 0.017 0.000 1.230 19 G CA -0.766 44.345 45.100 0.018 0.000 0.968 19 G HN -0.245 8.062 8.290 0.028 0.000 0.481 20 K N -0.323 120.083 120.400 0.011 0.000 2.523 20 K HA 0.255 4.582 4.320 0.011 0.000 0.257 20 K C -2.130 174.473 176.600 0.005 0.000 0.932 20 K CA -1.510 54.782 56.287 0.008 0.000 0.812 20 K CB 4.739 37.242 32.500 0.005 0.000 1.326 20 K HN 0.114 8.369 8.250 0.009 0.000 0.433 21 c N 3.821 122.424 118.600 0.005 0.000 2.225 21 c HA 0.189 4.760 4.570 0.003 0.000 0.323 21 c C -0.967 173.124 174.090 0.002 0.000 1.164 21 c CA -0.761 55.570 56.329 0.003 0.000 1.565 21 c CB -0.794 41.718 42.510 0.004 0.000 2.124 21 c HN 0.412 8.646 8.230 0.006 0.000 0.461 22 I N 8.589 129.159 120.570 0.000 0.000 2.297 22 I HA 0.107 4.276 4.170 -0.001 0.000 0.291 22 I C 0.208 176.325 176.117 -0.001 0.000 1.033 22 I CA -0.341 60.958 61.300 -0.001 0.000 1.253 22 I CB 0.686 38.685 38.000 -0.002 0.000 1.396 22 I HN 0.534 8.744 8.210 0.000 0.000 0.476 23 G N 10.343 119.143 108.800 -0.000 0.000 4.610 23 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.323 23 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.323 23 G C -0.784 174.116 174.900 0.000 0.000 1.377 23 G CA 1.628 46.728 45.100 -0.000 0.000 1.023 23 G HN 0.502 8.792 8.290 -0.000 0.000 0.755 24 V N 4.067 123.981 119.914 0.000 0.000 3.355 24 V HA 0.153 4.273 4.120 0.001 0.000 0.330 24 V C -1.692 174.402 176.094 0.001 0.000 1.479 24 V CA -0.549 61.751 62.300 0.001 0.000 1.150 24 V CB 0.684 32.507 31.823 0.000 0.000 1.044 24 V HN -0.190 8.000 8.190 -0.000 0.000 0.501 25 K N 0.908 121.308 120.400 0.001 0.000 2.541 25 K HA 0.270 4.591 4.320 0.001 0.000 0.250 25 K C -2.182 174.418 176.600 0.001 0.000 0.950 25 K CA -1.291 54.996 56.287 0.001 0.000 0.805 25 K CB 2.352 34.852 32.500 0.000 0.000 1.166 25 K HN -0.135 8.002 8.250 0.000 0.114 0.430 26 c N 4.628 123.229 118.600 0.002 0.000 2.364 26 c HA 0.847 5.622 4.570 0.002 -0.203 0.356 26 c C -0.452 173.639 174.090 0.002 0.000 1.201 26 c CA -1.177 55.154 56.329 0.003 0.000 2.227 26 c CB 1.555 44.067 42.510 0.004 0.000 2.387 26 c HN 0.600 8.831 8.230 0.002 0.000 0.546 27 E N 2.823 123.025 120.200 0.003 0.000 2.413 27 E HA 0.261 4.613 4.350 0.003 0.000 0.277 27 E C -2.314 174.289 176.600 0.005 0.000 0.958 27 E CA -0.669 55.733 56.400 0.003 0.000 0.779 27 E CB 4.098 33.799 29.700 0.001 0.000 1.278 27 E HN 0.640 9.002 8.360 0.004 0.000 0.456 28 c N 4.085 122.688 118.600 0.006 0.000 2.325 28 c HA 0.524 5.224 4.570 0.011 -0.124 0.347 28 c C -0.536 173.559 174.090 0.008 0.000 1.263 28 c CA -1.579 54.755 56.329 0.009 0.000 1.806 28 c CB -1.358 41.158 42.510 0.009 0.000 2.405 28 c HN 0.343 8.575 8.230 0.005 0.000 0.537 29 V N 1.207 121.128 119.914 0.011 0.000 3.001 29 V HA 0.639 4.762 4.120 0.005 0.000 0.314 29 V C -2.164 173.942 176.094 0.021 0.000 1.099 29 V CA -3.491 58.814 62.300 0.008 0.000 0.989 29 V CB 2.873 34.694 31.823 -0.003 0.000 1.040 29 V HN 1.239 9.324 8.190 0.016 0.115 0.434 30 K N 2.854 123.265 120.400 0.018 0.000 2.110 30 K HA 0.184 4.539 4.320 0.057 0.000 0.263 30 K C -1.770 174.859 176.600 0.048 0.000 0.975 30 K CA -1.238 55.073 56.287 0.041 0.000 0.895 30 K CB 1.634 34.153 32.500 0.031 0.000 1.060 30 K HN 0.059 8.313 8.250 0.006 0.000 0.448 31 H N 0.000 119.070 119.070 -0.000 0.000 2.539 31 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 31 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 31 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 31 H HN 0.000 8.390 8.280 0.183 0.000 0.496