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 2nlf_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcEYSAcPIF TKIQGTcYRG 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 0.000 176.370 176.300 0.116 0.000 2.045 1 D CA 0.000 54.041 54.000 0.068 0.000 0.868 1 D CB 0.000 40.859 40.800 0.099 0.000 0.688 2 H N -1.058 118.028 119.070 0.027 0.000 2.319 2 H HA -0.221 4.339 4.556 0.007 0.000 0.297 2 H C 1.508 176.884 175.328 0.080 0.000 1.097 2 H CA 1.870 57.939 56.048 0.035 0.000 1.285 2 H CB 0.064 29.948 29.762 0.203 0.000 1.368 2 H HN 0.426 nan 8.280 nan 0.000 0.495 3 Y N 1.238 121.543 120.300 0.008 0.000 2.114 3 Y HA -0.287 4.266 4.550 0.004 0.000 0.284 3 Y C 2.662 178.537 175.900 -0.042 0.000 1.143 3 Y CA 2.108 60.156 58.100 -0.087 0.000 1.135 3 Y CB -0.413 38.017 38.460 -0.051 0.000 0.980 3 Y HN 0.301 nan 8.280 nan 0.000 0.499 4 N N -0.691 118.162 118.700 0.256 0.000 2.188 4 N HA -0.220 4.523 4.740 0.005 0.000 0.184 4 N C 2.077 177.607 175.510 0.033 0.000 1.018 4 N CA 1.387 54.530 53.050 0.154 0.000 0.858 4 N CB -0.692 37.871 38.487 0.126 0.000 0.989 4 N HN 0.520 nan 8.380 nan 0.000 0.426 5 c N -0.961 117.653 118.600 0.024 0.000 2.432 5 c HA 0.003 4.576 4.570 0.005 0.000 0.277 5 c C 2.542 176.615 174.090 -0.030 0.000 1.249 5 c CA 0.825 57.149 56.329 -0.008 0.000 1.725 5 c CB -1.153 41.345 42.510 -0.019 0.000 2.028 5 c HN 0.353 nan 8.230 nan 0.000 0.477 6 V N 1.799 121.681 119.914 -0.053 0.000 2.358 6 V HA -0.150 3.973 4.120 0.005 0.000 0.246 6 V C 2.829 178.840 176.094 -0.137 0.000 1.047 6 V CA 2.411 64.654 62.300 -0.096 0.000 1.035 6 V CB -0.904 30.825 31.823 -0.156 0.000 0.658 6 V HN 0.824 nan 8.190 nan 0.000 0.452 7 S N 1.115 116.695 115.700 -0.200 0.000 2.399 7 S HA -0.155 4.318 4.470 0.005 0.000 0.231 7 S C 1.732 176.287 174.600 -0.076 0.000 1.022 7 S CA 1.549 59.645 58.200 -0.174 0.000 0.983 7 S CB -0.494 62.597 63.200 -0.182 0.000 0.803 7 S HN 0.720 nan 8.310 nan 0.000 0.480 8 S N -0.586 115.085 115.700 -0.048 0.000 2.575 8 S HA 0.592 5.065 4.470 0.005 0.000 0.237 8 S C 1.261 175.848 174.600 -0.022 0.000 0.975 8 S CA 0.146 58.333 58.200 -0.023 0.000 0.960 8 S CB -0.081 63.115 63.200 -0.006 0.000 0.822 8 S HN 1.473 nan 8.310 nan 0.000 0.472 9 G N 0.039 108.820 108.800 -0.030 0.000 2.175 9 G HA2 -0.103 3.860 3.960 0.005 0.000 0.244 9 G HA3 -0.103 3.860 3.960 0.005 0.000 0.244 9 G C 0.438 175.328 174.900 -0.016 0.000 0.982 9 G CA -0.292 44.795 45.100 -0.021 0.000 0.641 9 G HN 1.065 nan 8.290 nan 0.000 0.527 10 G N -0.994 107.794 108.800 -0.020 0.000 2.547 10 G HA2 0.596 4.559 3.960 0.005 0.000 0.291 10 G HA3 0.596 4.559 3.960 0.005 0.000 0.291 10 G C -0.256 174.634 174.900 -0.018 0.000 1.211 10 G CA -0.335 44.752 45.100 -0.020 0.000 0.950 10 G HN 0.421 nan 8.290 nan 0.000 0.504 11 Q N -1.094 118.691 119.800 -0.025 0.000 2.337 11 Q HA 0.317 4.660 4.340 0.005 0.000 0.270 11 Q C -1.108 174.846 176.000 -0.076 0.000 1.043 11 Q CA -0.638 55.152 55.803 -0.022 0.000 0.794 11 Q CB 2.391 31.126 28.738 -0.005 0.000 1.281 11 Q HN 0.499 nan 8.270 nan 0.000 0.446 12 c N 2.719 121.248 118.600 -0.117 0.000 2.585 12 c HA 0.360 4.933 4.570 0.005 0.000 0.406 12 c C 0.144 174.099 174.090 -0.225 0.000 1.312 12 c CA -0.392 55.744 56.329 -0.322 0.000 1.924 12 c CB -0.379 41.707 42.510 -0.707 0.000 2.578 12 c HN 0.620 nan 8.230 nan 0.000 0.580 13 E N 1.458 121.507 120.200 -0.250 0.000 2.263 13 E HA 0.191 4.544 4.350 0.005 0.000 0.268 13 E C -0.615 175.909 176.600 -0.127 0.000 0.884 13 E CA -0.484 55.853 56.400 -0.105 0.000 0.766 13 E CB 1.120 30.795 29.700 -0.042 0.000 1.196 13 E HN 0.679 nan 8.360 nan 0.000 0.416 14 Y N 0.525 120.848 120.300 0.038 0.000 2.337 14 Y HA -0.054 4.498 4.550 0.002 0.000 0.293 14 Y C 1.792 177.701 175.900 0.014 0.000 1.123 14 Y CA 0.997 59.121 58.100 0.040 0.000 1.201 14 Y CB 0.617 39.113 38.460 0.061 0.000 1.011 14 Y HN 0.304 nan 8.280 nan 0.000 0.545 15 S N -0.862 114.934 115.700 0.161 0.000 2.618 15 S HA 0.722 5.195 4.470 0.005 0.000 0.284 15 S C -0.193 174.430 174.600 0.039 0.000 1.102 15 S CA -0.474 57.778 58.200 0.087 0.000 0.984 15 S CB 0.151 63.394 63.200 0.072 0.000 1.280 15 S HN 0.150 nan 8.310 nan 0.000 0.525 16 A N 0.619 123.451 122.820 0.020 0.000 2.531 16 A HA 0.300 4.623 4.320 0.005 0.000 0.236 16 A C 0.542 178.123 177.584 -0.006 0.000 1.062 16 A CA -0.136 51.901 52.037 -0.000 0.000 0.760 16 A CB -0.973 18.021 19.000 -0.011 0.000 0.995 16 A HN 0.832 nan 8.150 nan 0.000 0.501 17 c N 3.345 121.936 118.600 -0.017 0.000 2.665 17 c HA 0.268 4.841 4.570 0.005 0.000 0.416 17 c C -1.510 172.566 174.090 -0.023 0.000 1.305 17 c CA -0.399 55.919 56.329 -0.019 0.000 1.903 17 c CB -0.854 41.643 42.510 -0.020 0.000 2.704 17 c HN 0.724 nan 8.230 nan 0.000 0.629 18 P HA 0.106 nan 4.420 nan 0.000 0.269 18 P C 0.209 177.483 177.300 -0.042 0.000 1.217 18 P CA -0.179 62.912 63.100 -0.016 0.000 0.783 18 P CB 0.310 32.017 31.700 0.011 0.000 0.898 19 I N 2.654 123.168 120.570 -0.093 0.000 2.845 19 I HA -0.141 4.031 4.170 0.005 0.000 0.296 19 I C 0.245 176.282 176.117 -0.134 0.000 1.216 19 I CA 0.540 61.681 61.300 -0.265 0.000 1.438 19 I CB -0.550 37.219 38.000 -0.385 0.000 1.342 19 I HN 0.491 nan 8.210 nan 0.000 0.577 20 F N 2.209 122.158 119.950 -0.002 0.000 2.746 20 F HA -0.259 4.271 4.527 0.006 0.000 0.315 20 F C 0.614 176.411 175.800 -0.005 0.000 0.666 20 F CA 0.639 58.637 58.000 -0.003 0.000 1.381 20 F CB -2.106 36.892 39.000 -0.003 0.000 1.739 20 F HN 0.675 nan 8.300 nan 0.000 0.322 21 T N -1.628 112.983 114.554 0.095 0.000 2.901 21 T HA 0.832 5.185 4.350 0.005 0.000 0.293 21 T C -0.583 174.129 174.700 0.020 0.000 1.084 21 T CA -0.498 61.637 62.100 0.058 0.000 1.008 21 T CB 3.538 72.430 68.868 0.040 0.000 1.170 21 T HN 0.374 nan 8.240 nan 0.000 0.509 22 K N 0.338 120.746 120.400 0.013 0.000 2.499 22 K HA 0.653 4.976 4.320 0.005 0.000 0.277 22 K C -1.060 175.533 176.600 -0.010 0.000 1.025 22 K CA -1.267 55.019 56.287 -0.002 0.000 0.900 22 K CB 1.209 33.711 32.500 0.004 0.000 1.494 22 K HN 0.564 nan 8.250 nan 0.000 0.442 23 I N 1.233 121.793 120.570 -0.017 0.000 2.618 23 I HA -0.006 4.167 4.170 0.005 0.000 0.284 23 I C -0.060 176.044 176.117 -0.021 0.000 1.146 23 I CA 0.385 61.669 61.300 -0.026 0.000 1.425 23 I CB 0.365 38.348 38.000 -0.028 0.000 1.383 23 I HN 0.560 nan 8.210 nan 0.000 0.562 24 Q N 5.404 125.187 119.800 -0.028 0.000 3.412 24 Q HA 0.453 4.796 4.340 0.005 0.000 0.219 24 Q C -0.362 175.620 176.000 -0.031 0.000 0.913 24 Q CA -0.107 55.682 55.803 -0.023 0.000 0.722 24 Q CB 1.062 29.791 28.738 -0.015 0.000 1.385 24 Q HN 1.012 nan 8.270 nan 0.000 0.461 25 G N 1.026 109.806 108.800 -0.033 0.000 2.685 25 G HA2 -0.195 3.768 3.960 0.005 0.000 0.387 25 G HA3 -0.195 3.768 3.960 0.005 0.000 0.387 25 G C -0.412 174.449 174.900 -0.066 0.000 1.324 25 G CA -0.361 44.716 45.100 -0.039 0.000 0.878 25 G HN 0.808 nan 8.290 nan 0.000 0.527 26 T N -3.085 111.423 114.554 -0.076 0.000 2.888 26 T HA 0.798 5.150 4.350 0.005 0.000 0.288 26 T C -0.052 174.543 174.700 -0.176 0.000 1.063 26 T CA 0.004 62.030 62.100 -0.122 0.000 1.010 26 T CB 1.992 70.810 68.868 -0.084 0.000 1.214 26 T HN 1.697 nan 8.240 nan 0.000 0.533 27 c N -0.066 118.348 118.600 -0.310 0.000 3.154 27 c HA 0.706 5.279 4.570 0.005 0.000 0.312 27 c C -1.034 172.855 174.090 -0.335 0.000 1.349 27 c CA -0.811 55.246 56.329 -0.453 0.000 1.518 27 c CB -0.092 41.778 42.510 -1.067 0.000 1.934 27 c HN 1.111 nan 8.230 nan 0.000 0.462 28 Y N 0.691 120.928 120.300 -0.104 0.000 3.128 28 Y HA -0.207 4.343 4.550 0.001 0.000 0.187 28 Y C 0.892 176.779 175.900 -0.022 0.000 1.597 28 Y CA -0.081 57.965 58.100 -0.090 0.000 1.183 28 Y CB -1.071 37.276 38.460 -0.189 0.000 1.454 28 Y HN 0.899 nan 8.280 nan 0.000 0.460 29 R N -1.489 119.095 120.500 0.140 0.000 3.516 29 R HA -0.247 4.096 4.340 0.005 0.000 0.271 29 R C 1.132 177.471 176.300 0.064 0.000 1.098 29 R CA 1.671 57.825 56.100 0.089 0.000 0.732 29 R CB -2.221 28.133 30.300 0.089 0.000 1.152 29 R HN 1.671 nan 8.270 nan 0.000 0.455 30 G N -1.062 107.758 108.800 0.033 0.000 2.179 30 G HA2 -0.375 3.587 3.960 0.005 0.000 0.260 30 G HA3 -0.375 3.587 3.960 0.005 0.000 0.260 30 G C 0.881 175.791 174.900 0.017 0.000 0.977 30 G CA 0.584 45.688 45.100 0.008 0.000 0.641 30 G HN 0.318 nan 8.290 nan 0.000 0.533 31 K N 0.092 120.527 120.400 0.059 0.000 2.400 31 K HA 0.522 4.845 4.320 0.005 0.000 0.194 31 K C 1.290 177.918 176.600 0.047 0.000 1.033 31 K CA 1.110 57.469 56.287 0.120 0.000 1.021 31 K CB 0.346 33.011 32.500 0.276 0.000 0.808 31 K HN 0.886 nan 8.250 nan 0.000 0.505 32 A N 0.944 123.662 122.820 -0.170 0.000 2.387 32 A HA 0.591 4.914 4.320 0.005 0.000 0.303 32 A C -0.873 176.544 177.584 -0.279 0.000 1.145 32 A CA -0.680 51.142 52.037 -0.358 0.000 0.801 32 A CB 1.245 19.739 19.000 -0.843 0.000 1.342 32 A HN -0.001 nan 8.150 nan 0.000 0.440 33 K N -0.282 119.975 120.400 -0.238 0.000 2.110 33 K HA 0.453 4.776 4.320 0.005 0.000 0.263 33 K C -0.805 175.671 176.600 -0.206 0.000 0.975 33 K CA -0.361 55.826 56.287 -0.168 0.000 0.895 33 K CB 1.680 34.121 32.500 -0.099 0.000 1.060 33 K HN 0.575 nan 8.250 nan 0.000 0.448 34 c N 3.695 122.202 118.600 -0.154 0.000 2.281 34 c HA 0.347 4.920 4.570 0.005 0.000 0.336 34 c C 0.001 174.044 174.090 -0.078 0.000 1.217 34 c CA -0.608 55.645 56.329 -0.127 0.000 1.730 34 c CB -1.379 41.073 42.510 -0.097 0.000 2.338 34 c HN 0.762 nan 8.230 nan 0.000 0.521 35 c N 7.140 125.700 118.600 -0.067 0.000 2.307 35 c HA 0.633 5.206 4.570 0.005 0.000 0.340 35 c C 0.332 174.411 174.090 -0.019 0.000 1.275 35 c CA -0.433 55.874 56.329 -0.036 0.000 1.811 35 c CB -0.314 42.178 42.510 -0.029 0.000 2.372 35 c HN 0.921 nan 8.230 nan 0.000 0.531 36 K N 0.000 120.396 120.400 -0.007 0.000 2.780 36 K HA 0.000 4.323 4.320 0.005 0.000 0.191 36 K CA 0.000 56.288 56.287 0.002 0.000 0.838 36 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543