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 2nlp_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIEGTcYRG KAKccK 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 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.832 40.800 0.054 0.000 0.688 2 H N -0.557 118.459 119.070 -0.090 0.000 2.319 2 H HA -0.214 4.342 4.556 0.000 0.000 0.297 2 H C 1.277 176.603 175.328 -0.004 0.000 1.097 2 H CA 2.168 58.145 56.048 -0.118 0.000 1.285 2 H CB -0.085 29.648 29.762 -0.049 0.000 1.368 2 H HN 0.498 nan 8.280 nan 0.000 0.495 3 Y N 1.723 121.979 120.300 -0.073 0.000 2.097 3 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 3 Y C 2.488 178.312 175.900 -0.127 0.000 1.152 3 Y CA 2.061 60.098 58.100 -0.105 0.000 1.136 3 Y CB -0.282 38.179 38.460 0.002 0.000 0.975 3 Y HN 0.230 nan 8.280 nan 0.000 0.498 4 N N -0.545 118.256 118.700 0.168 0.000 2.244 4 N HA -0.206 4.534 4.740 0.000 0.000 0.183 4 N C 2.026 177.501 175.510 -0.059 0.000 1.016 4 N CA 1.232 54.330 53.050 0.080 0.000 0.866 4 N CB -0.966 37.571 38.487 0.083 0.000 0.980 4 N HN 0.463 nan 8.380 nan 0.000 0.430 5 c N 0.382 118.918 118.600 -0.107 0.000 2.442 5 c HA -0.037 4.533 4.570 0.000 0.000 0.279 5 c C 2.716 176.698 174.090 -0.180 0.000 1.237 5 c CA 0.650 56.895 56.329 -0.141 0.000 1.722 5 c CB -0.920 41.488 42.510 -0.170 0.000 2.056 5 c HN 0.207 nan 8.230 nan 0.000 0.469 6 V N 1.585 121.330 119.914 -0.283 0.000 2.343 6 V HA -0.154 3.966 4.120 0.000 0.000 0.247 6 V C 2.782 178.731 176.094 -0.240 0.000 1.051 6 V CA 2.411 64.543 62.300 -0.280 0.000 1.036 6 V CB -1.031 30.552 31.823 -0.400 0.000 0.654 6 V HN 0.817 nan 8.190 nan 0.000 0.451 7 S N 1.169 116.695 115.700 -0.290 0.000 2.423 7 S HA -0.154 4.316 4.470 0.000 0.000 0.231 7 S C 1.918 176.442 174.600 -0.126 0.000 1.014 7 S CA 1.539 59.597 58.200 -0.237 0.000 0.965 7 S CB -0.516 62.501 63.200 -0.305 0.000 0.785 7 S HN 0.739 nan 8.310 nan 0.000 0.495 8 S N -0.164 115.474 115.700 -0.103 0.000 2.593 8 S HA 0.441 4.911 4.470 0.000 0.000 0.217 8 S C 1.477 176.039 174.600 -0.064 0.000 0.966 8 S CA 0.430 58.591 58.200 -0.066 0.000 0.914 8 S CB -0.619 62.551 63.200 -0.050 0.000 0.776 8 S HN 1.569 nan 8.310 nan 0.000 0.523 9 G N 0.094 108.846 108.800 -0.080 0.000 2.136 9 G HA2 -0.101 3.859 3.960 0.000 0.000 0.242 9 G HA3 -0.101 3.859 3.960 0.000 0.000 0.242 9 G C 0.384 175.250 174.900 -0.057 0.000 0.989 9 G CA -0.143 44.918 45.100 -0.065 0.000 0.682 9 G HN 1.067 nan 8.290 nan 0.000 0.522 10 G N -0.905 107.853 108.800 -0.071 0.000 2.535 10 G HA2 0.733 4.693 3.960 0.000 0.000 0.303 10 G HA3 0.733 4.693 3.960 0.000 0.000 0.303 10 G C -0.070 174.788 174.900 -0.069 0.000 1.237 10 G CA 0.119 45.182 45.100 -0.062 0.000 0.986 10 G HN 1.020 nan 8.290 nan 0.000 0.494 11 Q N -1.827 117.941 119.800 -0.053 0.000 2.413 11 Q HA 0.530 4.870 4.340 0.000 0.000 0.276 11 Q C -1.467 174.496 176.000 -0.062 0.000 1.099 11 Q CA -0.868 54.909 55.803 -0.043 0.000 0.814 11 Q CB 1.787 30.522 28.738 -0.004 0.000 1.379 11 Q HN 0.374 nan 8.270 nan 0.000 0.436 12 c N 2.722 121.289 118.600 -0.056 0.000 2.303 12 c HA 0.614 5.184 4.570 0.000 0.000 0.341 12 c C -0.254 173.798 174.090 -0.062 0.000 1.244 12 c CA -0.416 55.827 56.329 -0.144 0.000 1.765 12 c CB -1.273 41.056 42.510 -0.302 0.000 2.379 12 c HN 0.595 nan 8.230 nan 0.000 0.530 13 L N 2.820 123.969 121.223 -0.123 0.000 2.436 13 L HA 0.325 4.665 4.340 0.000 0.000 0.268 13 L C -0.097 176.713 176.870 -0.101 0.000 0.974 13 L CA -0.576 54.241 54.840 -0.039 0.000 0.826 13 L CB 1.711 43.776 42.059 0.010 0.000 1.291 13 L HN 0.635 nan 8.230 nan 0.000 0.406 14 Y N 0.148 120.499 120.300 0.085 0.000 2.439 14 Y HA 0.002 4.552 4.550 0.000 0.000 0.292 14 Y C 1.537 177.464 175.900 0.044 0.000 1.130 14 Y CA 0.555 58.699 58.100 0.073 0.000 1.254 14 Y CB 0.490 38.995 38.460 0.076 0.000 1.000 14 Y HN 0.503 nan 8.280 nan 0.000 0.554 15 S N -0.805 114.982 115.700 0.145 0.000 2.719 15 S HA 0.662 5.132 4.470 0.000 0.000 0.285 15 S C 0.017 174.645 174.600 0.047 0.000 1.137 15 S CA -0.650 57.605 58.200 0.091 0.000 1.012 15 S CB 0.607 63.854 63.200 0.077 0.000 1.134 15 S HN 0.222 nan 8.310 nan 0.000 0.544 16 A N 0.372 123.212 122.820 0.032 0.000 2.520 16 A HA 0.205 4.525 4.320 0.000 0.000 0.235 16 A C 0.315 177.904 177.584 0.007 0.000 1.065 16 A CA -0.172 51.873 52.037 0.013 0.000 0.764 16 A CB -0.561 18.442 19.000 0.005 0.000 1.002 16 A HN 0.832 nan 8.150 nan 0.000 0.502 17 c N 4.065 122.664 118.600 -0.003 0.000 2.653 17 c HA 0.345 4.915 4.570 0.000 0.000 0.421 17 c C -1.181 172.903 174.090 -0.011 0.000 1.334 17 c CA -0.555 55.771 56.329 -0.005 0.000 1.885 17 c CB -0.631 41.873 42.510 -0.009 0.000 2.645 17 c HN 0.764 nan 8.230 nan 0.000 0.601 18 P HA 0.108 nan 4.420 nan 0.000 0.270 18 P C -0.117 177.150 177.300 -0.054 0.000 1.223 18 P CA -0.265 62.827 63.100 -0.012 0.000 0.785 18 P CB 0.493 32.208 31.700 0.026 0.000 0.923 19 I N 1.585 122.070 120.570 -0.141 0.000 2.880 19 I HA -0.130 4.040 4.170 0.000 0.000 0.296 19 I C 0.780 176.711 176.117 -0.311 0.000 1.220 19 I CA 0.905 61.989 61.300 -0.359 0.000 1.435 19 I CB -0.842 36.804 38.000 -0.590 0.000 1.339 19 I HN 0.546 nan 8.210 nan 0.000 0.583 20 F N 1.237 121.186 119.950 -0.003 0.000 2.398 20 F HA -0.283 4.244 4.527 0.000 0.000 0.484 20 F C 0.741 176.536 175.800 -0.008 0.000 0.537 20 F CA 0.794 58.791 58.000 -0.005 0.000 1.491 20 F CB -1.817 37.181 39.000 -0.004 0.000 2.162 20 F HN 0.700 nan 8.300 nan 0.000 0.263 21 T N -0.514 114.111 114.554 0.118 0.000 2.924 21 T HA 0.728 5.078 4.350 0.000 0.000 0.291 21 T C -0.699 174.017 174.700 0.026 0.000 1.045 21 T CA -0.479 61.662 62.100 0.068 0.000 1.015 21 T CB 3.035 71.936 68.868 0.054 0.000 1.103 21 T HN 0.375 nan 8.240 nan 0.000 0.496 22 K N 1.367 121.776 120.400 0.015 0.000 2.435 22 K HA 0.638 4.958 4.320 0.000 0.000 0.251 22 K C -0.717 175.878 176.600 -0.008 0.000 0.954 22 K CA -1.189 55.099 56.287 0.001 0.000 0.820 22 K CB 2.193 34.694 32.500 0.003 0.000 1.292 22 K HN 0.711 nan 8.250 nan 0.000 0.436 23 I N 1.783 122.345 120.570 -0.013 0.000 2.683 23 I HA -0.088 4.082 4.170 0.000 0.000 0.286 23 I C 0.119 176.223 176.117 -0.021 0.000 1.175 23 I CA 0.522 61.810 61.300 -0.021 0.000 1.429 23 I CB 0.459 38.447 38.000 -0.020 0.000 1.371 23 I HN 0.730 nan 8.210 nan 0.000 0.569 24 E N 5.835 126.018 120.200 -0.029 0.000 2.676 24 E HA 0.323 4.673 4.350 0.000 0.000 0.222 24 E C 0.253 176.834 176.600 -0.032 0.000 0.968 24 E CA 0.246 56.630 56.400 -0.027 0.000 1.090 24 E CB 1.215 30.898 29.700 -0.027 0.000 1.066 24 E HN 0.929 nan 8.360 nan 0.000 0.496 25 G N 1.054 109.830 108.800 -0.039 0.000 2.373 25 G HA2 0.126 4.086 3.960 0.000 0.000 0.250 25 G HA3 0.126 4.086 3.960 0.000 0.000 0.250 25 G C -0.794 174.069 174.900 -0.063 0.000 1.304 25 G CA -0.070 45.005 45.100 -0.043 0.000 0.948 25 G HN 0.098 nan 8.290 nan 0.000 0.474 26 T N -3.040 111.469 114.554 -0.075 0.000 2.841 26 T HA 0.729 5.079 4.350 0.000 0.000 0.296 26 T C -0.596 174.008 174.700 -0.160 0.000 1.166 26 T CA -0.192 61.843 62.100 -0.108 0.000 1.007 26 T CB 1.598 70.425 68.868 -0.069 0.000 1.253 26 T HN 1.473 nan 8.240 nan 0.000 0.511 27 c N 0.360 118.801 118.600 -0.266 0.000 2.889 27 c HA 0.734 5.304 4.570 0.000 0.000 0.307 27 c C -0.956 172.943 174.090 -0.318 0.000 1.251 27 c CA -0.779 55.283 56.329 -0.444 0.000 1.593 27 c CB -0.217 41.722 42.510 -0.952 0.000 2.104 27 c HN 1.115 nan 8.230 nan 0.000 0.476 28 Y N 0.831 121.135 120.300 0.007 0.000 3.128 28 Y HA -0.197 4.353 4.550 0.000 0.000 0.187 28 Y C 0.907 176.827 175.900 0.035 0.000 1.597 28 Y CA -0.067 58.043 58.100 0.017 0.000 1.183 28 Y CB -1.081 37.394 38.460 0.024 0.000 1.454 28 Y HN 0.879 nan 8.280 nan 0.000 0.460 29 R N -1.069 119.520 120.500 0.149 0.000 3.333 29 R HA -0.222 4.118 4.340 0.000 0.000 0.256 29 R C 1.107 177.453 176.300 0.077 0.000 1.010 29 R CA 1.460 57.618 56.100 0.097 0.000 0.680 29 R CB -2.005 28.355 30.300 0.099 0.000 1.102 29 R HN 1.639 nan 8.270 nan 0.000 0.440 30 G N -0.670 108.155 108.800 0.042 0.000 2.168 30 G HA2 -0.385 3.575 3.960 0.000 0.000 0.263 30 G HA3 -0.385 3.575 3.960 0.000 0.000 0.263 30 G C 0.955 175.877 174.900 0.036 0.000 0.977 30 G CA 0.785 45.898 45.100 0.020 0.000 0.659 30 G HN 0.349 nan 8.290 nan 0.000 0.533 31 K N -0.097 120.352 120.400 0.081 0.000 2.361 31 K HA 0.528 4.848 4.320 0.000 0.000 0.196 31 K C 1.320 177.964 176.600 0.074 0.000 1.039 31 K CA 1.114 57.493 56.287 0.154 0.000 1.001 31 K CB 0.334 33.021 32.500 0.311 0.000 0.795 31 K HN 0.871 nan 8.250 nan 0.000 0.495 32 A N 1.066 123.784 122.820 -0.169 0.000 2.350 32 A HA 0.550 4.871 4.320 0.000 0.000 0.318 32 A C -0.651 176.790 177.584 -0.240 0.000 1.132 32 A CA -0.654 51.136 52.037 -0.412 0.000 0.811 32 A CB 1.308 19.786 19.000 -0.870 0.000 1.313 32 A HN -0.031 nan 8.150 nan 0.000 0.454 33 K N -0.086 120.199 120.400 -0.191 0.000 2.118 33 K HA 0.378 4.698 4.320 0.000 0.000 0.267 33 K C -0.777 175.733 176.600 -0.150 0.000 0.991 33 K CA -0.323 55.889 56.287 -0.125 0.000 0.916 33 K CB 1.569 34.028 32.500 -0.070 0.000 1.041 33 K HN 0.620 nan 8.250 nan 0.000 0.455 34 c N 3.902 122.429 118.600 -0.123 0.000 2.281 34 c HA 0.336 4.906 4.570 0.000 0.000 0.336 34 c C 0.010 174.058 174.090 -0.070 0.000 1.217 34 c CA -0.571 55.691 56.329 -0.111 0.000 1.730 34 c CB -1.432 41.015 42.510 -0.104 0.000 2.338 34 c HN 0.722 nan 8.230 nan 0.000 0.521 35 c N 6.965 125.531 118.600 -0.057 0.000 2.303 35 c HA 0.609 5.179 4.570 0.000 0.000 0.326 35 c C 0.228 174.305 174.090 -0.022 0.000 1.285 35 c CA -0.539 55.772 56.329 -0.029 0.000 1.675 35 c CB 0.090 42.591 42.510 -0.015 0.000 2.289 35 c HN 0.971 nan 8.230 nan 0.000 0.512 36 K N 0.000 120.392 120.400 -0.013 0.000 2.780 36 K HA 0.000 4.320 4.320 0.000 0.000 0.191 36 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 36 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543