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_C 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 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.849 40.800 0.081 0.000 0.688 2 H N -0.630 118.430 119.070 -0.017 0.000 2.319 2 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 2 H C 1.508 176.858 175.328 0.036 0.000 1.092 2 H CA 2.206 58.233 56.048 -0.036 0.000 1.302 2 H CB -0.194 29.617 29.762 0.081 0.000 1.373 2 H HN 0.481 nan 8.280 nan 0.000 0.497 3 Y N 1.043 121.307 120.300 -0.060 0.000 2.081 3 Y HA -0.287 4.262 4.550 -0.000 0.000 0.280 3 Y C 2.863 178.681 175.900 -0.136 0.000 1.163 3 Y CA 2.493 60.533 58.100 -0.100 0.000 1.135 3 Y CB -0.672 37.797 38.460 0.015 0.000 0.970 3 Y HN 0.316 nan 8.280 nan 0.000 0.498 4 A N -0.769 122.145 122.820 0.157 0.000 1.902 4 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 4 A C 2.464 180.000 177.584 -0.081 0.000 1.181 4 A CA 1.635 53.709 52.037 0.062 0.000 0.623 4 A CB -1.815 17.233 19.000 0.079 0.000 0.818 4 A HN 0.757 nan 8.150 nan 0.000 0.443 5 c N -0.954 117.575 118.600 -0.119 0.000 2.388 5 c HA -0.113 4.457 4.570 -0.001 0.000 0.277 5 c C 2.696 176.668 174.090 -0.195 0.000 1.210 5 c CA 1.578 57.816 56.329 -0.152 0.000 1.743 5 c CB -1.310 41.094 42.510 -0.176 0.000 2.047 5 c HN 0.419 nan 8.230 nan 0.000 0.458 6 V N 0.717 120.446 119.914 -0.309 0.000 2.427 6 V HA -0.123 3.997 4.120 -0.001 0.000 0.248 6 V C 2.605 178.544 176.094 -0.258 0.000 1.051 6 V CA 2.339 64.458 62.300 -0.302 0.000 1.048 6 V CB -0.686 30.868 31.823 -0.447 0.000 0.666 6 V HN 0.635 nan 8.190 nan 0.000 0.456 7 S N 0.644 116.154 115.700 -0.316 0.000 2.423 7 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 7 S C 1.950 176.463 174.600 -0.144 0.000 1.014 7 S CA 1.435 59.475 58.200 -0.266 0.000 0.965 7 S CB -0.209 62.788 63.200 -0.338 0.000 0.785 7 S HN 0.786 nan 8.310 nan 0.000 0.495 8 S N 0.166 115.794 115.700 -0.120 0.000 2.577 8 S HA 0.426 4.895 4.470 -0.001 0.000 0.219 8 S C 1.210 175.769 174.600 -0.068 0.000 0.962 8 S CA 0.444 58.599 58.200 -0.075 0.000 0.921 8 S CB 0.148 63.314 63.200 -0.056 0.000 0.789 8 S HN 0.685 nan 8.310 nan 0.000 0.497 9 G N -0.140 108.611 108.800 -0.082 0.000 2.132 9 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.228 9 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.228 9 G C 0.340 175.205 174.900 -0.057 0.000 1.000 9 G CA -0.238 44.824 45.100 -0.063 0.000 0.693 9 G HN 1.079 nan 8.290 nan 0.000 0.515 10 G N -1.350 107.404 108.800 -0.076 0.000 2.552 10 G HA2 0.699 4.658 3.960 -0.001 0.000 0.318 10 G HA3 0.699 4.658 3.960 -0.001 0.000 0.318 10 G C -0.457 174.400 174.900 -0.073 0.000 1.240 10 G CA 0.075 45.134 45.100 -0.068 0.000 1.002 10 G HN 0.637 nan 8.290 nan 0.000 0.493 11 Q N -1.254 118.512 119.800 -0.057 0.000 2.356 11 Q HA 0.450 4.790 4.340 -0.001 0.000 0.270 11 Q C -1.178 174.781 176.000 -0.070 0.000 1.058 11 Q CA -0.705 55.073 55.803 -0.041 0.000 0.802 11 Q CB 1.847 30.583 28.738 -0.004 0.000 1.303 11 Q HN 0.542 nan 8.270 nan 0.000 0.444 12 c N 4.399 122.950 118.600 -0.082 0.000 2.499 12 c HA 0.575 5.144 4.570 -0.001 0.000 0.386 12 c C -0.300 173.727 174.090 -0.105 0.000 1.293 12 c CA -0.397 55.798 56.329 -0.222 0.000 1.884 12 c CB -1.046 41.134 42.510 -0.550 0.000 2.509 12 c HN 0.673 nan 8.230 nan 0.000 0.566 13 L N 2.661 123.806 121.223 -0.130 0.000 2.455 13 L HA 0.313 4.653 4.340 -0.001 0.000 0.264 13 L C -0.302 176.550 176.870 -0.029 0.000 0.968 13 L CA -0.539 54.305 54.840 0.007 0.000 0.827 13 L CB 1.685 43.766 42.059 0.036 0.000 1.317 13 L HN 0.654 nan 8.230 nan 0.000 0.407 14 Y N -0.126 120.228 120.300 0.090 0.000 2.395 14 Y HA -0.056 4.493 4.550 -0.001 0.000 0.293 14 Y C 1.889 177.815 175.900 0.042 0.000 1.123 14 Y CA 0.486 58.632 58.100 0.076 0.000 1.227 14 Y CB 0.183 38.697 38.460 0.089 0.000 1.012 14 Y HN 0.654 nan 8.280 nan 0.000 0.552 15 S N 0.637 116.455 115.700 0.197 0.000 2.640 15 S HA 0.583 5.052 4.470 -0.001 0.000 0.262 15 S C 0.397 175.033 174.600 0.061 0.000 1.232 15 S CA -0.690 57.575 58.200 0.108 0.000 0.988 15 S CB 0.726 63.978 63.200 0.088 0.000 1.034 15 S HN 0.241 nan 8.310 nan 0.000 0.569 16 A N -0.279 122.563 122.820 0.036 0.000 2.407 16 A HA 0.403 4.723 4.320 -0.001 0.000 0.248 16 A C 0.526 178.113 177.584 0.006 0.000 1.082 16 A CA -0.624 51.421 52.037 0.014 0.000 0.785 16 A CB -0.749 18.253 19.000 0.003 0.000 1.020 16 A HN 0.931 nan 8.150 nan 0.000 0.489 17 c N 4.174 122.770 118.600 -0.006 0.000 2.596 17 c HA 0.302 4.871 4.570 -0.001 0.000 0.414 17 c C -1.068 173.011 174.090 -0.019 0.000 1.396 17 c CA -0.411 55.911 56.329 -0.011 0.000 1.698 17 c CB -0.846 41.654 42.510 -0.017 0.000 2.572 17 c HN 0.754 nan 8.230 nan 0.000 0.604 18 P HA 0.213 nan 4.420 nan 0.000 0.276 18 P C 0.001 177.257 177.300 -0.073 0.000 1.261 18 P CA -0.492 62.590 63.100 -0.030 0.000 0.800 18 P CB 0.589 32.290 31.700 0.002 0.000 1.066 19 I N 0.879 121.355 120.570 -0.158 0.000 2.919 19 I HA -0.174 3.995 4.170 -0.001 0.000 0.303 19 I C 0.312 176.239 176.117 -0.317 0.000 1.221 19 I CA 0.540 61.605 61.300 -0.390 0.000 1.444 19 I CB -0.693 36.935 38.000 -0.620 0.000 1.331 19 I HN 0.468 nan 8.210 nan 0.000 0.572 20 F N 2.088 122.037 119.950 -0.003 0.000 2.884 20 F HA -0.251 4.275 4.527 -0.001 0.000 0.294 20 F C 0.580 176.376 175.800 -0.007 0.000 0.723 20 F CA 0.580 58.578 58.000 -0.005 0.000 1.294 20 F CB -2.301 36.696 39.000 -0.004 0.000 1.551 20 F HN 0.683 nan 8.300 nan 0.000 0.363 21 T N -1.506 113.099 114.554 0.084 0.000 2.906 21 T HA 0.768 5.118 4.350 -0.001 0.000 0.295 21 T C -0.668 174.040 174.700 0.014 0.000 1.075 21 T CA -0.657 61.473 62.100 0.050 0.000 1.005 21 T CB 3.380 72.268 68.868 0.034 0.000 1.136 21 T HN 0.373 nan 8.240 nan 0.000 0.498 22 K N 1.136 121.540 120.400 0.008 0.000 2.444 22 K HA 0.675 4.994 4.320 -0.001 0.000 0.252 22 K C -0.768 175.824 176.600 -0.014 0.000 0.993 22 K CA -1.244 55.040 56.287 -0.006 0.000 0.847 22 K CB 2.181 34.679 32.500 -0.003 0.000 1.340 22 K HN 0.700 nan 8.250 nan 0.000 0.446 23 I N 1.173 121.731 120.570 -0.019 0.000 2.618 23 I HA -0.074 4.096 4.170 -0.001 0.000 0.284 23 I C -0.826 175.276 176.117 -0.025 0.000 1.146 23 I CA 0.587 61.871 61.300 -0.026 0.000 1.425 23 I CB 0.218 38.202 38.000 -0.026 0.000 1.383 23 I HN 0.586 nan 8.210 nan 0.000 0.562 24 Q N 6.287 126.068 119.800 -0.032 0.000 3.605 24 Q HA 0.440 4.779 4.340 -0.001 0.000 0.222 24 Q C -0.262 175.715 176.000 -0.038 0.000 0.915 24 Q CA -0.167 55.619 55.803 -0.029 0.000 0.731 24 Q CB 1.446 30.169 28.738 -0.025 0.000 1.423 24 Q HN 1.072 nan 8.270 nan 0.000 0.446 25 G N 0.706 109.483 108.800 -0.038 0.000 2.526 25 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.250 25 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.250 25 G C -0.426 174.437 174.900 -0.062 0.000 1.289 25 G CA -0.386 44.688 45.100 -0.044 0.000 0.947 25 G HN 0.542 nan 8.290 nan 0.000 0.517 26 T N -3.174 111.337 114.554 -0.072 0.000 2.787 26 T HA 0.776 5.125 4.350 -0.001 0.000 0.297 26 T C -0.321 174.295 174.700 -0.141 0.000 1.221 26 T CA -0.040 61.996 62.100 -0.106 0.000 1.006 26 T CB 1.760 70.583 68.868 -0.075 0.000 1.328 26 T HN 1.801 nan 8.240 nan 0.000 0.509 27 c N -0.407 118.056 118.600 -0.229 0.000 3.213 27 c HA 0.725 5.294 4.570 -0.001 0.000 0.319 27 c C -1.033 172.934 174.090 -0.206 0.000 1.386 27 c CA -0.848 55.286 56.329 -0.326 0.000 1.494 27 c CB -0.086 41.938 42.510 -0.810 0.000 1.905 27 c HN 1.111 nan 8.230 nan 0.000 0.456 28 Y N 0.884 121.160 120.300 -0.040 0.000 3.038 28 Y HA -0.211 4.339 4.550 -0.000 0.000 0.176 28 Y C 0.945 176.835 175.900 -0.017 0.000 1.628 28 Y CA 0.001 58.070 58.100 -0.052 0.000 1.020 28 Y CB -0.936 37.430 38.460 -0.158 0.000 1.423 28 Y HN 0.874 nan 8.280 nan 0.000 0.418 29 R N -0.976 119.613 120.500 0.148 0.000 3.525 29 R HA -0.246 4.094 4.340 -0.001 0.000 0.276 29 R C 1.158 177.498 176.300 0.066 0.000 1.116 29 R CA 1.535 57.690 56.100 0.092 0.000 0.745 29 R CB -2.050 28.305 30.300 0.092 0.000 1.185 29 R HN 1.628 nan 8.270 nan 0.000 0.454 30 G N -0.739 108.086 108.800 0.041 0.000 2.184 30 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.264 30 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.264 30 G C 0.817 175.727 174.900 0.016 0.000 0.975 30 G CA 0.882 45.991 45.100 0.016 0.000 0.642 30 G HN 0.490 nan 8.290 nan 0.000 0.536 31 K N 0.085 120.509 120.400 0.040 0.000 2.404 31 K HA 0.592 4.911 4.320 -0.001 0.000 0.194 31 K C 1.060 177.649 176.600 -0.018 0.000 1.023 31 K CA 0.724 57.051 56.287 0.067 0.000 1.094 31 K CB 0.707 33.314 32.500 0.179 0.000 0.841 31 K HN 0.650 nan 8.250 nan 0.000 0.523 32 A N 1.388 124.108 122.820 -0.167 0.000 2.435 32 A HA 0.526 4.846 4.320 -0.001 0.000 0.296 32 A C -1.209 176.235 177.584 -0.234 0.000 1.147 32 A CA -0.883 50.962 52.037 -0.321 0.000 0.775 32 A CB 1.150 19.714 19.000 -0.727 0.000 1.340 32 A HN 0.009 nan 8.150 nan 0.000 0.427 33 K N -0.022 120.258 120.400 -0.200 0.000 2.159 33 K HA 0.444 4.764 4.320 -0.001 0.000 0.266 33 K C -0.880 175.623 176.600 -0.162 0.000 0.975 33 K CA -0.375 55.832 56.287 -0.135 0.000 0.865 33 K CB 1.730 34.185 32.500 -0.075 0.000 1.087 33 K HN 0.580 nan 8.250 nan 0.000 0.446 34 c N 3.705 122.224 118.600 -0.135 0.000 2.373 34 c HA 0.324 4.894 4.570 -0.001 0.000 0.354 34 c C 0.014 174.057 174.090 -0.079 0.000 1.249 34 c CA -0.447 55.809 56.329 -0.122 0.000 1.784 34 c CB -1.320 41.126 42.510 -0.106 0.000 2.408 34 c HN 0.790 nan 8.230 nan 0.000 0.542 35 c N 6.974 125.534 118.600 -0.067 0.000 2.298 35 c HA 0.668 5.237 4.570 -0.001 0.000 0.323 35 c C 0.155 174.228 174.090 -0.029 0.000 1.284 35 c CA -0.539 55.768 56.329 -0.038 0.000 1.577 35 c CB -0.089 42.406 42.510 -0.025 0.000 2.249 35 c HN 0.993 nan 8.230 nan 0.000 0.497 36 K N 0.000 120.389 120.400 -0.019 0.000 2.780 36 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 36 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 36 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543