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 2plz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TRIQGTcYRG RARccR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.259 176.300 -0.069 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 H N -0.626 118.295 119.070 -0.248 0.000 2.319 2 H HA -0.205 4.343 4.556 -0.014 0.000 0.299 2 H C 1.244 176.503 175.328 -0.114 0.000 1.092 2 H CA 1.922 57.776 56.048 -0.325 0.000 1.302 2 H CB 0.017 29.449 29.762 -0.550 0.000 1.373 2 H HN 0.478 nan 8.280 nan 0.000 0.497 3 Y N 1.795 121.908 120.300 -0.312 0.000 2.128 3 Y HA -0.234 4.310 4.550 -0.010 0.000 0.284 3 Y C 2.303 178.075 175.900 -0.213 0.000 1.154 3 Y CA 2.028 59.944 58.100 -0.305 0.000 1.149 3 Y CB -0.316 38.056 38.460 -0.147 0.000 0.976 3 Y HN 0.247 nan 8.280 nan 0.000 0.505 4 N N -0.511 118.217 118.700 0.046 0.000 2.188 4 N HA -0.209 4.524 4.740 -0.012 0.000 0.184 4 N C 2.111 177.555 175.510 -0.111 0.000 1.018 4 N CA 1.290 54.334 53.050 -0.009 0.000 0.858 4 N CB -1.137 37.374 38.487 0.040 0.000 0.989 4 N HN 0.497 nan 8.380 nan 0.000 0.426 5 c N 0.339 118.864 118.600 -0.126 0.000 2.413 5 c HA -0.062 4.501 4.570 -0.012 0.000 0.277 5 c C 2.670 176.667 174.090 -0.156 0.000 1.228 5 c CA 0.748 57.003 56.329 -0.123 0.000 1.731 5 c CB -0.955 41.486 42.510 -0.114 0.000 2.042 5 c HN 0.224 nan 8.230 nan 0.000 0.468 6 V N 0.713 120.481 119.914 -0.244 0.000 2.343 6 V HA -0.157 3.956 4.120 -0.012 0.000 0.247 6 V C 2.680 178.625 176.094 -0.248 0.000 1.051 6 V CA 2.490 64.643 62.300 -0.245 0.000 1.036 6 V CB -0.815 30.797 31.823 -0.351 0.000 0.654 6 V HN 0.637 nan 8.190 nan 0.000 0.451 7 S N 0.655 116.153 115.700 -0.337 0.000 2.419 7 S HA -0.136 4.327 4.470 -0.012 0.000 0.233 7 S C 1.978 176.489 174.600 -0.148 0.000 1.016 7 S CA 1.499 59.532 58.200 -0.279 0.000 0.974 7 S CB -0.257 62.747 63.200 -0.327 0.000 0.786 7 S HN 0.811 nan 8.310 nan 0.000 0.492 8 S N 0.149 115.777 115.700 -0.119 0.000 2.593 8 S HA 0.400 4.863 4.470 -0.012 0.000 0.217 8 S C 1.287 175.851 174.600 -0.059 0.000 0.966 8 S CA 0.493 58.650 58.200 -0.072 0.000 0.914 8 S CB 0.126 63.293 63.200 -0.056 0.000 0.776 8 S HN 0.696 nan 8.310 nan 0.000 0.523 9 G N -0.183 108.576 108.800 -0.069 0.000 2.131 9 G HA2 -0.037 3.916 3.960 -0.012 0.000 0.223 9 G HA3 -0.037 3.916 3.960 -0.012 0.000 0.223 9 G C 0.318 175.198 174.900 -0.033 0.000 0.990 9 G CA -0.261 44.813 45.100 -0.043 0.000 0.671 9 G HN 1.060 nan 8.290 nan 0.000 0.521 10 G N -1.377 107.393 108.800 -0.051 0.000 2.601 10 G HA2 0.710 4.663 3.960 -0.012 0.000 0.317 10 G HA3 0.710 4.663 3.960 -0.012 0.000 0.317 10 G C -0.456 174.420 174.900 -0.040 0.000 1.246 10 G CA -0.446 44.626 45.100 -0.047 0.000 1.012 10 G HN 0.415 nan 8.290 nan 0.000 0.494 11 Q N -1.596 118.182 119.800 -0.036 0.000 2.421 11 Q HA 0.368 4.701 4.340 -0.012 0.000 0.280 11 Q C -1.348 174.635 176.000 -0.028 0.000 1.085 11 Q CA -0.693 55.104 55.803 -0.010 0.000 0.807 11 Q CB 2.753 31.500 28.738 0.014 0.000 1.405 11 Q HN 0.561 nan 8.270 nan 0.000 0.419 12 c N 2.212 120.808 118.600 -0.006 0.000 2.452 12 c HA 0.646 5.209 4.570 -0.012 0.000 0.379 12 c C -0.037 174.031 174.090 -0.036 0.000 1.275 12 c CA -0.400 55.889 56.329 -0.065 0.000 2.056 12 c CB -0.665 41.769 42.510 -0.126 0.000 2.506 12 c HN 0.555 nan 8.230 nan 0.000 0.560 13 L N 1.749 122.910 121.223 -0.104 0.000 2.409 13 L HA 0.344 4.677 4.340 -0.012 0.000 0.262 13 L C -0.527 176.253 176.870 -0.150 0.000 0.992 13 L CA -0.543 54.263 54.840 -0.057 0.000 0.817 13 L CB 1.836 43.883 42.059 -0.020 0.000 1.350 13 L HN 0.681 nan 8.230 nan 0.000 0.411 14 Y N -0.537 119.788 120.300 0.042 0.000 2.457 14 Y HA 0.074 4.619 4.550 -0.008 0.000 0.263 14 Y C 1.414 177.322 175.900 0.013 0.000 1.164 14 Y CA -0.221 57.897 58.100 0.031 0.000 1.274 14 Y CB 0.657 39.128 38.460 0.018 0.000 1.097 14 Y HN 0.606 nan 8.280 nan 0.000 0.523 15 S N -0.244 115.530 115.700 0.122 0.000 2.748 15 S HA 0.780 5.243 4.470 -0.012 0.000 0.299 15 S C 0.191 174.805 174.600 0.022 0.000 1.119 15 S CA -0.841 57.398 58.200 0.066 0.000 0.997 15 S CB 0.904 64.138 63.200 0.058 0.000 1.223 15 S HN 0.129 nan 8.310 nan 0.000 0.541 16 A N -0.218 122.606 122.820 0.008 0.000 2.483 16 A HA 0.377 4.690 4.320 -0.012 0.000 0.238 16 A C 0.533 178.093 177.584 -0.040 0.000 1.070 16 A CA -0.478 51.550 52.037 -0.015 0.000 0.770 16 A CB -0.884 18.108 19.000 -0.013 0.000 1.008 16 A HN 0.889 nan 8.150 nan 0.000 0.497 17 c N 2.870 121.430 118.600 -0.066 0.000 2.657 17 c HA 0.281 4.845 4.570 -0.012 0.000 0.420 17 c C -1.604 172.397 174.090 -0.148 0.000 1.323 17 c CA -0.343 55.917 56.329 -0.115 0.000 1.894 17 c CB -0.723 41.708 42.510 -0.131 0.000 2.681 17 c HN 0.695 nan 8.230 nan 0.000 0.613 18 P HA 0.021 nan 4.420 nan 0.000 0.267 18 P C 0.957 178.086 177.300 -0.284 0.000 1.201 18 P CA 0.254 63.191 63.100 -0.272 0.000 0.775 18 P CB 0.323 31.704 31.700 -0.532 0.000 0.854 19 I N 2.097 122.615 120.570 -0.086 0.000 2.454 19 I HA -0.231 3.932 4.170 -0.012 0.000 0.254 19 I C 1.319 177.443 176.117 0.012 0.000 1.156 19 I CA 1.266 62.559 61.300 -0.011 0.000 1.433 19 I CB -0.125 37.916 38.000 0.069 0.000 1.082 19 I HN 0.322 nan 8.210 nan 0.000 0.432 20 F N 0.686 120.636 119.950 0.001 0.000 2.811 20 F HA 0.243 4.768 4.527 -0.003 0.000 0.301 20 F C 0.799 176.598 175.800 -0.003 0.000 1.151 20 F CA -0.046 57.953 58.000 -0.001 0.000 1.412 20 F CB -1.225 37.774 39.000 -0.001 0.000 1.113 20 F HN -0.030 nan 8.300 nan 0.000 0.579 21 T N -1.597 112.732 114.554 -0.376 0.000 2.888 21 T HA 0.759 5.102 4.350 -0.012 0.000 0.288 21 T C -0.550 174.053 174.700 -0.162 0.000 1.063 21 T CA -1.027 60.905 62.100 -0.280 0.000 1.010 21 T CB 2.674 71.279 68.868 -0.438 0.000 1.214 21 T HN 0.095 nan 8.240 nan 0.000 0.533 22 R N 0.147 120.579 120.500 -0.113 0.000 2.808 22 R HA 0.503 4.836 4.340 -0.012 0.000 0.272 22 R C -0.667 175.589 176.300 -0.074 0.000 0.995 22 R CA -1.055 54.999 56.100 -0.078 0.000 0.917 22 R CB 1.809 32.081 30.300 -0.047 0.000 1.217 22 R HN 0.920 nan 8.270 nan 0.000 0.471 23 I N 2.242 122.775 120.570 -0.062 0.000 2.710 23 I HA -0.107 4.056 4.170 -0.012 0.000 0.286 23 I C 0.539 176.627 176.117 -0.048 0.000 1.181 23 I CA 0.589 61.855 61.300 -0.057 0.000 1.430 23 I CB 0.581 38.552 38.000 -0.049 0.000 1.367 23 I HN 0.404 nan 8.210 nan 0.000 0.577 24 Q N 5.817 125.587 119.800 -0.051 0.000 2.245 24 Q HA 0.381 4.714 4.340 -0.012 0.000 0.236 24 Q C 0.369 176.345 176.000 -0.040 0.000 0.842 24 Q CA 0.445 56.222 55.803 -0.042 0.000 0.945 24 Q CB 1.579 30.291 28.738 -0.045 0.000 1.122 24 Q HN 0.963 nan 8.270 nan 0.000 0.506 25 G N 0.692 109.464 108.800 -0.046 0.000 2.351 25 G HA2 0.166 4.119 3.960 -0.012 0.000 0.279 25 G HA3 0.166 4.119 3.960 -0.012 0.000 0.279 25 G C -1.055 173.812 174.900 -0.056 0.000 1.297 25 G CA -0.108 44.966 45.100 -0.043 0.000 0.886 25 G HN 0.081 nan 8.290 nan 0.000 0.493 26 T N -2.919 111.600 114.554 -0.057 0.000 2.940 26 T HA 0.775 5.118 4.350 -0.012 0.000 0.288 26 T C -0.309 174.329 174.700 -0.103 0.000 1.045 26 T CA -0.266 61.792 62.100 -0.070 0.000 1.018 26 T CB 1.668 70.512 68.868 -0.041 0.000 1.151 26 T HN 1.381 nan 8.240 nan 0.000 0.529 27 c N -0.213 118.302 118.600 -0.142 0.000 3.171 27 c HA 0.668 5.231 4.570 -0.012 0.000 0.308 27 c C -1.153 172.879 174.090 -0.097 0.000 1.334 27 c CA -0.863 55.320 56.329 -0.243 0.000 1.473 27 c CB -0.059 42.139 42.510 -0.521 0.000 1.866 27 c HN 1.108 nan 8.230 nan 0.000 0.465 28 Y N 1.237 121.537 120.300 0.000 0.000 3.018 28 Y HA -0.212 4.331 4.550 -0.011 0.000 0.181 28 Y C 1.039 176.965 175.900 0.044 0.000 1.542 28 Y CA 0.252 58.367 58.100 0.024 0.000 0.975 28 Y CB -0.902 37.574 38.460 0.027 0.000 1.379 28 Y HN 0.855 nan 8.280 nan 0.000 0.423 29 R N -1.200 119.401 120.500 0.168 0.000 3.651 29 R HA -0.241 4.092 4.340 -0.012 0.000 0.292 29 R C 1.173 177.526 176.300 0.088 0.000 1.161 29 R CA 1.504 57.671 56.100 0.110 0.000 0.787 29 R CB -2.017 28.350 30.300 0.111 0.000 1.249 29 R HN 1.644 nan 8.270 nan 0.000 0.476 30 G N -0.646 108.193 108.800 0.065 0.000 2.179 30 G HA2 -0.405 3.548 3.960 -0.012 0.000 0.260 30 G HA3 -0.405 3.548 3.960 -0.012 0.000 0.260 30 G C 0.971 175.901 174.900 0.049 0.000 0.977 30 G CA 0.639 45.763 45.100 0.038 0.000 0.641 30 G HN 0.476 nan 8.290 nan 0.000 0.533 31 R N 0.225 120.784 120.500 0.099 0.000 2.254 31 R HA 0.541 4.874 4.340 -0.012 0.000 0.195 31 R C 1.405 177.748 176.300 0.072 0.000 0.957 31 R CA 0.873 57.059 56.100 0.144 0.000 1.024 31 R CB 0.303 30.759 30.300 0.260 0.000 0.952 31 R HN 0.584 nan 8.270 nan 0.000 0.484 32 A N 1.729 124.468 122.820 -0.134 0.000 2.309 32 A HA 0.591 4.904 4.320 -0.012 0.000 0.317 32 A C -0.573 176.890 177.584 -0.201 0.000 1.134 32 A CA -0.851 50.944 52.037 -0.403 0.000 0.866 32 A CB 0.908 19.413 19.000 -0.826 0.000 1.329 32 A HN 0.207 nan 8.150 nan 0.000 0.477 33 R N -0.614 119.770 120.500 -0.193 0.000 2.637 33 R HA 0.627 4.960 4.340 -0.012 0.000 0.291 33 R C -0.947 175.277 176.300 -0.127 0.000 0.963 33 R CA -0.399 55.628 56.100 -0.123 0.000 0.901 33 R CB 1.002 31.253 30.300 -0.083 0.000 1.160 33 R HN 0.601 nan 8.270 nan 0.000 0.457 34 c N 3.240 121.777 118.600 -0.105 0.000 2.325 34 c HA 0.557 5.120 4.570 -0.012 0.000 0.347 34 c C -0.083 173.956 174.090 -0.085 0.000 1.263 34 c CA -0.180 56.091 56.329 -0.096 0.000 1.806 34 c CB -0.866 41.592 42.510 -0.088 0.000 2.405 34 c HN 0.820 nan 8.230 nan 0.000 0.537 35 c N 6.450 124.997 118.600 -0.088 0.000 2.417 35 c HA 0.857 5.420 4.570 -0.012 0.000 0.324 35 c C 0.163 174.195 174.090 -0.097 0.000 1.240 35 c CA -0.546 55.721 56.329 -0.103 0.000 1.632 35 c CB 0.831 43.262 42.510 -0.132 0.000 2.241 35 c HN 1.052 nan 8.230 nan 0.000 0.499 36 R N 0.000 120.443 120.500 -0.095 0.000 2.786 36 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 36 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 36 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 36 R HN 0.000 nan 8.270 nan 0.000 0.535