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 2nlb_1_B DATA FIRST_RESID 1 DATA SEQUENCE DHYAcVSSGG QcLYSAcPIF 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 0.000 176.343 176.300 0.071 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.845 40.800 0.075 0.000 0.688 2 H N -1.014 118.035 119.070 -0.033 0.000 2.319 2 H HA -0.223 4.333 4.556 -0.000 0.000 0.297 2 H C 1.400 176.753 175.328 0.042 0.000 1.097 2 H CA 1.893 57.920 56.048 -0.035 0.000 1.285 2 H CB 0.094 29.927 29.762 0.118 0.000 1.368 2 H HN 0.431 nan 8.280 nan 0.000 0.495 3 Y N 0.634 120.915 120.300 -0.031 0.000 2.114 3 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 3 Y C 2.732 178.596 175.900 -0.059 0.000 1.143 3 Y CA 1.784 59.822 58.100 -0.103 0.000 1.135 3 Y CB -0.614 37.811 38.460 -0.058 0.000 0.980 3 Y HN 0.325 nan 8.280 nan 0.000 0.499 4 A N -0.709 122.257 122.820 0.244 0.000 1.908 4 A HA -0.302 4.018 4.320 0.000 0.000 0.218 4 A C 2.459 180.049 177.584 0.011 0.000 1.181 4 A CA 1.815 53.931 52.037 0.133 0.000 0.627 4 A CB -1.824 17.236 19.000 0.101 0.000 0.818 4 A HN 0.740 nan 8.150 nan 0.000 0.445 5 c N -1.108 117.489 118.600 -0.005 0.000 2.413 5 c HA -0.094 4.476 4.570 0.000 0.000 0.278 5 c C 2.725 176.781 174.090 -0.056 0.000 1.224 5 c CA 1.473 57.784 56.329 -0.031 0.000 1.732 5 c CB -1.336 41.152 42.510 -0.037 0.000 2.050 5 c HN 0.435 nan 8.230 nan 0.000 0.463 6 V N 0.750 120.611 119.914 -0.088 0.000 2.407 6 V HA -0.165 3.955 4.120 0.000 0.000 0.248 6 V C 2.643 178.634 176.094 -0.171 0.000 1.055 6 V CA 2.405 64.630 62.300 -0.126 0.000 1.049 6 V CB -0.850 30.867 31.823 -0.177 0.000 0.662 6 V HN 0.634 nan 8.190 nan 0.000 0.455 7 S N 0.865 116.416 115.700 -0.247 0.000 2.383 7 S HA -0.174 4.296 4.470 0.000 0.000 0.229 7 S C 1.997 176.534 174.600 -0.105 0.000 1.030 7 S CA 1.751 59.815 58.200 -0.227 0.000 1.002 7 S CB -0.316 62.757 63.200 -0.211 0.000 0.829 7 S HN 0.823 nan 8.310 nan 0.000 0.467 8 S N -0.077 115.581 115.700 -0.070 0.000 2.593 8 S HA 0.413 4.883 4.470 0.000 0.000 0.217 8 S C 1.354 175.933 174.600 -0.035 0.000 0.966 8 S CA 0.571 58.748 58.200 -0.039 0.000 0.914 8 S CB 0.187 63.375 63.200 -0.020 0.000 0.776 8 S HN 0.738 nan 8.310 nan 0.000 0.523 9 G N 0.197 108.969 108.800 -0.047 0.000 2.175 9 G HA2 -0.120 3.840 3.960 0.000 0.000 0.244 9 G HA3 -0.120 3.840 3.960 0.000 0.000 0.244 9 G C 0.479 175.367 174.900 -0.020 0.000 0.982 9 G CA -0.192 44.888 45.100 -0.033 0.000 0.641 9 G HN 1.040 nan 8.290 nan 0.000 0.527 10 G N -0.531 108.255 108.800 -0.023 0.000 2.621 10 G HA2 0.621 4.581 3.960 0.000 0.000 0.271 10 G HA3 0.621 4.581 3.960 0.000 0.000 0.271 10 G C 0.076 174.969 174.900 -0.012 0.000 1.236 10 G CA 0.420 45.510 45.100 -0.017 0.000 0.958 10 G HN 1.168 nan 8.290 nan 0.000 0.512 11 Q N -1.881 117.912 119.800 -0.012 0.000 2.397 11 Q HA 0.494 4.834 4.340 0.000 0.000 0.275 11 Q C -1.453 174.521 176.000 -0.043 0.000 1.090 11 Q CA -0.889 54.914 55.803 -0.000 0.000 0.809 11 Q CB 1.587 30.337 28.738 0.020 0.000 1.362 11 Q HN 0.382 nan 8.270 nan 0.000 0.431 12 c N 3.122 121.683 118.600 -0.065 0.000 2.394 12 c HA 0.573 5.144 4.570 0.000 0.000 0.362 12 c C -0.152 173.867 174.090 -0.120 0.000 1.268 12 c CA -0.364 55.827 56.329 -0.229 0.000 1.828 12 c CB -1.258 40.892 42.510 -0.599 0.000 2.442 12 c HN 0.616 nan 8.230 nan 0.000 0.549 13 L N 3.013 124.144 121.223 -0.153 0.000 2.410 13 L HA 0.329 4.669 4.340 0.000 0.000 0.270 13 L C -0.240 176.579 176.870 -0.084 0.000 0.983 13 L CA -0.546 54.273 54.840 -0.035 0.000 0.822 13 L CB 1.654 43.714 42.059 0.003 0.000 1.285 13 L HN 0.644 nan 8.230 nan 0.000 0.409 14 Y N -0.024 120.304 120.300 0.047 0.000 2.519 14 Y HA 0.063 4.613 4.550 0.000 0.000 0.287 14 Y C 1.441 177.352 175.900 0.019 0.000 1.128 14 Y CA 0.241 58.365 58.100 0.040 0.000 1.282 14 Y CB 0.523 39.013 38.460 0.051 0.000 1.027 14 Y HN 0.504 nan 8.280 nan 0.000 0.551 15 S N -0.724 115.063 115.700 0.144 0.000 2.623 15 S HA 0.696 5.166 4.470 0.000 0.000 0.287 15 S C 0.081 174.703 174.600 0.037 0.000 1.123 15 S CA -0.612 57.636 58.200 0.079 0.000 1.016 15 S CB 0.443 63.682 63.200 0.065 0.000 1.233 15 S HN 0.161 nan 8.310 nan 0.000 0.512 16 A N 0.192 123.025 122.820 0.020 0.000 2.386 16 A HA 0.398 4.718 4.320 0.000 0.000 0.248 16 A C 0.272 177.854 177.584 -0.004 0.000 1.082 16 A CA -0.370 51.668 52.037 0.002 0.000 0.789 16 A CB -0.434 18.562 19.000 -0.006 0.000 1.025 16 A HN 0.803 nan 8.150 nan 0.000 0.490 17 c N 2.548 121.139 118.600 -0.014 0.000 2.657 17 c HA 0.452 5.022 4.570 0.000 0.000 0.404 17 c C -1.292 172.783 174.090 -0.025 0.000 1.291 17 c CA -0.460 55.859 56.329 -0.016 0.000 2.218 17 c CB -0.364 42.135 42.510 -0.018 0.000 2.687 17 c HN 0.784 nan 8.230 nan 0.000 0.634 18 P HA 0.327 nan 4.420 nan 0.000 0.276 18 P C -0.319 176.932 177.300 -0.082 0.000 1.261 18 P CA -0.367 62.709 63.100 -0.039 0.000 0.800 18 P CB 0.304 31.999 31.700 -0.009 0.000 1.066 19 I N -2.741 117.721 120.570 -0.180 0.000 2.872 19 I HA 0.013 4.183 4.170 0.000 0.000 0.291 19 I C 0.221 176.138 176.117 -0.334 0.000 1.216 19 I CA -0.046 61.011 61.300 -0.404 0.000 1.424 19 I CB -0.853 36.716 38.000 -0.720 0.000 1.351 19 I HN 0.489 nan 8.210 nan 0.000 0.592 20 F N 0.495 120.444 119.950 -0.002 0.000 2.794 20 F HA -0.245 4.282 4.527 -0.000 0.000 0.335 20 F C 0.759 176.556 175.800 -0.005 0.000 0.653 20 F CA 0.778 58.776 58.000 -0.003 0.000 1.266 20 F CB -2.087 36.911 39.000 -0.003 0.000 1.666 20 F HN 0.984 nan 8.300 nan 0.000 0.314 21 T N -2.202 112.412 114.554 0.100 0.000 2.906 21 T HA 0.751 5.101 4.350 0.000 0.000 0.295 21 T C -0.810 173.902 174.700 0.021 0.000 1.075 21 T CA -0.785 61.351 62.100 0.059 0.000 1.005 21 T CB 3.467 72.361 68.868 0.043 0.000 1.136 21 T HN 0.313 nan 8.240 nan 0.000 0.498 22 K N 1.144 121.552 120.400 0.014 0.000 2.509 22 K HA 0.555 4.875 4.320 0.000 0.000 0.266 22 K C -0.836 175.759 176.600 -0.009 0.000 0.987 22 K CA -1.136 55.151 56.287 -0.000 0.000 0.868 22 K CB 2.150 34.653 32.500 0.005 0.000 1.421 22 K HN 0.739 nan 8.250 nan 0.000 0.444 23 I N 3.002 123.562 120.570 -0.016 0.000 2.662 23 I HA -0.031 4.139 4.170 0.000 0.000 0.285 23 I C -0.113 175.991 176.117 -0.021 0.000 1.161 23 I CA 0.787 62.072 61.300 -0.025 0.000 1.415 23 I CB 0.380 38.364 38.000 -0.027 0.000 1.385 23 I HN 0.364 nan 8.210 nan 0.000 0.552 24 Q N 5.866 125.650 119.800 -0.027 0.000 3.255 24 Q HA 0.449 4.790 4.340 0.000 0.000 0.231 24 Q C 0.107 176.089 176.000 -0.031 0.000 0.935 24 Q CA -0.450 55.340 55.803 -0.022 0.000 0.714 24 Q CB 1.844 30.574 28.738 -0.014 0.000 1.345 24 Q HN 0.997 nan 8.270 nan 0.000 0.463 25 G N 1.223 110.003 108.800 -0.033 0.000 2.660 25 G HA2 -0.210 3.751 3.960 0.000 0.000 0.215 25 G HA3 -0.210 3.751 3.960 0.000 0.000 0.215 25 G C -0.230 174.630 174.900 -0.067 0.000 1.345 25 G CA -0.340 44.736 45.100 -0.040 0.000 0.877 25 G HN 0.652 nan 8.290 nan 0.000 0.549 26 T N -3.319 111.186 114.554 -0.082 0.000 2.838 26 T HA 0.786 5.136 4.350 0.000 0.000 0.292 26 T C -0.250 174.340 174.700 -0.184 0.000 1.113 26 T CA 0.004 62.026 62.100 -0.129 0.000 1.008 26 T CB 1.902 70.713 68.868 -0.094 0.000 1.259 26 T HN 1.843 nan 8.240 nan 0.000 0.520 27 c N -0.307 118.108 118.600 -0.309 0.000 3.241 27 c HA 0.707 5.277 4.570 0.000 0.000 0.312 27 c C -1.203 172.673 174.090 -0.356 0.000 1.350 27 c CA -0.881 55.173 56.329 -0.459 0.000 1.415 27 c CB -0.131 41.748 42.510 -1.050 0.000 1.770 27 c HN 1.121 nan 8.230 nan 0.000 0.466 28 Y N 0.999 121.251 120.300 -0.079 0.000 3.038 28 Y HA -0.206 4.344 4.550 0.001 0.000 0.176 28 Y C 0.860 176.750 175.900 -0.017 0.000 1.628 28 Y CA 0.081 58.145 58.100 -0.061 0.000 1.020 28 Y CB -1.051 37.345 38.460 -0.106 0.000 1.423 28 Y HN 0.894 nan 8.280 nan 0.000 0.418 29 R N -1.560 119.018 120.500 0.130 0.000 3.516 29 R HA -0.241 4.099 4.340 0.000 0.000 0.271 29 R C 1.099 177.430 176.300 0.052 0.000 1.098 29 R CA 1.490 57.639 56.100 0.081 0.000 0.732 29 R CB -2.299 28.052 30.300 0.085 0.000 1.152 29 R HN 1.714 nan 8.270 nan 0.000 0.455 30 G N -0.766 108.044 108.800 0.016 0.000 2.189 30 G HA2 -0.404 3.557 3.960 0.000 0.000 0.267 30 G HA3 -0.404 3.557 3.960 0.000 0.000 0.267 30 G C 0.959 175.847 174.900 -0.021 0.000 0.975 30 G CA 0.781 45.873 45.100 -0.014 0.000 0.644 30 G HN 0.364 nan 8.290 nan 0.000 0.537 31 K N 0.057 120.462 120.400 0.008 0.000 2.365 31 K HA 0.486 4.807 4.320 0.000 0.000 0.197 31 K C 1.351 177.893 176.600 -0.096 0.000 1.042 31 K CA 1.101 57.417 56.287 0.048 0.000 0.987 31 K CB 0.276 32.899 32.500 0.204 0.000 0.779 31 K HN 0.836 nan 8.250 nan 0.000 0.484 32 A N 1.141 123.761 122.820 -0.333 0.000 2.350 32 A HA 0.590 4.910 4.320 0.000 0.000 0.318 32 A C -0.595 176.785 177.584 -0.340 0.000 1.132 32 A CA -0.676 51.018 52.037 -0.571 0.000 0.811 32 A CB 1.248 19.639 19.000 -1.016 0.000 1.313 32 A HN -0.158 nan 8.150 nan 0.000 0.454 33 K N -0.029 120.209 120.400 -0.269 0.000 2.138 33 K HA 0.374 4.694 4.320 0.000 0.000 0.263 33 K C -0.718 175.769 176.600 -0.188 0.000 0.965 33 K CA -0.475 55.708 56.287 -0.175 0.000 0.868 33 K CB 1.418 33.858 32.500 -0.100 0.000 1.083 33 K HN 0.650 nan 8.250 nan 0.000 0.443 34 c N 3.635 122.148 118.600 -0.145 0.000 2.349 34 c HA 0.297 4.867 4.570 0.000 0.000 0.348 34 c C 0.152 174.200 174.090 -0.070 0.000 1.223 34 c CA -0.556 55.705 56.329 -0.114 0.000 1.746 34 c CB -1.456 41.001 42.510 -0.088 0.000 2.360 34 c HN 0.654 nan 8.230 nan 0.000 0.533 35 c N 6.901 125.467 118.600 -0.057 0.000 2.273 35 c HA 0.703 5.273 4.570 0.000 0.000 0.328 35 c C 0.202 174.284 174.090 -0.014 0.000 1.275 35 c CA -0.306 56.005 56.329 -0.029 0.000 1.704 35 c CB -0.634 41.864 42.510 -0.021 0.000 2.326 35 c HN 1.002 nan 8.230 nan 0.000 0.517 36 K N 0.000 120.398 120.400 -0.004 0.000 2.780 36 K HA 0.000 4.320 4.320 0.000 0.000 0.191 36 K CA 0.000 56.291 56.287 0.007 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