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 2nle_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcAYSAcPIF 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 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.838 40.800 0.064 0.000 0.688 2 H N -0.446 118.592 119.070 -0.054 0.000 2.319 2 H HA -0.215 4.347 4.556 0.010 0.000 0.297 2 H C 1.239 176.578 175.328 0.019 0.000 1.097 2 H CA 2.139 58.144 56.048 -0.072 0.000 1.285 2 H CB -0.143 29.642 29.762 0.038 0.000 1.368 2 H HN 0.528 nan 8.280 nan 0.000 0.495 3 Y N 1.356 121.603 120.300 -0.088 0.000 2.097 3 Y HA -0.284 4.281 4.550 0.024 0.000 0.282 3 Y C 2.781 178.587 175.900 -0.156 0.000 1.152 3 Y CA 2.201 60.230 58.100 -0.119 0.000 1.136 3 Y CB -0.396 38.073 38.460 0.015 0.000 0.975 3 Y HN 0.282 nan 8.280 nan 0.000 0.498 4 N N -0.571 118.227 118.700 0.163 0.000 2.142 4 N HA -0.220 4.544 4.740 0.040 0.000 0.186 4 N C 2.091 177.571 175.510 -0.049 0.000 1.023 4 N CA 1.429 54.531 53.050 0.086 0.000 0.852 4 N CB -0.764 37.759 38.487 0.060 0.000 0.998 4 N HN 0.525 nan 8.380 nan 0.000 0.424 5 c N -0.935 117.599 118.600 -0.110 0.000 2.442 5 c HA -0.016 4.578 4.570 0.040 0.000 0.279 5 c C 2.573 176.558 174.090 -0.174 0.000 1.237 5 c CA 1.014 57.258 56.329 -0.140 0.000 1.722 5 c CB -1.112 41.294 42.510 -0.173 0.000 2.056 5 c HN 0.328 nan 8.230 nan 0.000 0.469 6 V N 1.786 121.530 119.914 -0.284 0.000 2.548 6 V HA -0.108 4.036 4.120 0.040 0.000 0.249 6 V C 2.685 178.636 176.094 -0.238 0.000 1.055 6 V CA 2.205 64.341 62.300 -0.274 0.000 1.065 6 V CB -0.823 30.766 31.823 -0.390 0.000 0.681 6 V HN 0.823 nan 8.190 nan 0.000 0.462 7 S N -0.641 114.887 115.700 -0.286 0.000 2.474 7 S HA -0.090 4.404 4.470 0.040 0.000 0.235 7 S C 1.728 176.257 174.600 -0.117 0.000 0.997 7 S CA 1.329 59.386 58.200 -0.238 0.000 0.949 7 S CB -0.215 62.799 63.200 -0.309 0.000 0.766 7 S HN 0.476 nan 8.310 nan 0.000 0.517 8 S N 0.272 115.914 115.700 -0.096 0.000 2.556 8 S HA 0.496 4.990 4.470 0.040 0.000 0.216 8 S C 1.309 175.875 174.600 -0.056 0.000 0.970 8 S CA 0.228 58.395 58.200 -0.056 0.000 0.912 8 S CB 0.310 63.485 63.200 -0.041 0.000 0.790 8 S HN 1.039 nan 8.310 nan 0.000 0.504 9 G N 1.143 109.900 108.800 -0.072 0.000 2.141 9 G HA2 -0.147 3.837 3.960 0.040 0.000 0.231 9 G HA3 -0.147 3.837 3.960 0.040 0.000 0.231 9 G C 0.283 175.152 174.900 -0.052 0.000 0.984 9 G CA -0.268 44.798 45.100 -0.057 0.000 0.660 9 G HN 0.778 nan 8.290 nan 0.000 0.525 10 G N -1.143 107.616 108.800 -0.068 0.000 2.531 10 G HA2 0.631 4.614 3.960 0.040 0.000 0.313 10 G HA3 0.631 4.614 3.960 0.040 0.000 0.313 10 G C -0.300 174.562 174.900 -0.064 0.000 1.238 10 G CA 0.220 45.284 45.100 -0.060 0.000 0.994 10 G HN 0.616 nan 8.290 nan 0.000 0.493 11 Q N -1.244 118.525 119.800 -0.052 0.000 2.333 11 Q HA 0.411 4.774 4.340 0.040 0.000 0.267 11 Q C -1.201 174.753 176.000 -0.076 0.000 1.012 11 Q CA -0.722 55.058 55.803 -0.039 0.000 0.824 11 Q CB 1.609 30.344 28.738 -0.005 0.000 1.290 11 Q HN 0.479 nan 8.270 nan 0.000 0.449 12 c N 3.397 121.940 118.600 -0.095 0.000 2.349 12 c HA 0.748 5.342 4.570 0.040 0.000 0.348 12 c C 0.078 174.103 174.090 -0.110 0.000 1.223 12 c CA -0.353 55.839 56.329 -0.229 0.000 1.746 12 c CB -0.892 41.318 42.510 -0.500 0.000 2.360 12 c HN 0.679 nan 8.230 nan 0.000 0.533 13 A N 3.944 126.690 122.820 -0.123 0.000 2.335 13 A HA 0.690 5.033 4.320 0.040 0.000 0.304 13 A C -0.951 176.618 177.584 -0.024 0.000 1.118 13 A CA -0.423 51.612 52.037 -0.005 0.000 0.757 13 A CB 0.438 19.450 19.000 0.021 0.000 1.188 13 A HN 0.754 nan 8.150 nan 0.000 0.460 14 Y N 1.585 121.931 120.300 0.077 0.000 2.397 14 Y HA 0.318 4.898 4.550 0.051 0.000 0.335 14 Y C 1.898 177.821 175.900 0.039 0.000 1.213 14 Y CA 1.896 60.037 58.100 0.069 0.000 1.391 14 Y CB 1.216 39.725 38.460 0.082 0.000 1.293 14 Y HN 1.157 nan 8.280 nan 0.000 0.557 15 S N 0.405 116.214 115.700 0.182 0.000 1.480 15 S HA -0.276 4.218 4.470 0.040 0.000 0.244 15 S C -0.243 174.392 174.600 0.057 0.000 0.702 15 S CA 1.081 59.345 58.200 0.106 0.000 1.288 15 S CB -1.493 61.768 63.200 0.101 0.000 1.411 15 S HN 1.703 nan 8.310 nan 0.000 0.505 16 A N -0.521 122.328 122.820 0.049 0.000 2.612 16 A HA 0.648 4.992 4.320 0.040 0.000 0.293 16 A C -0.579 177.013 177.584 0.014 0.000 1.075 16 A CA 0.128 52.178 52.037 0.022 0.000 0.680 16 A CB 1.205 20.215 19.000 0.017 0.000 1.279 16 A HN 1.046 nan 8.150 nan 0.000 0.411 17 c N 2.942 121.541 118.600 -0.001 0.000 2.330 17 c HA 0.735 5.329 4.570 0.040 0.000 0.344 17 c C -1.644 172.440 174.090 -0.011 0.000 1.273 17 c CA -0.704 55.622 56.329 -0.005 0.000 1.879 17 c CB 0.487 42.989 42.510 -0.012 0.000 2.376 17 c HN 0.746 nan 8.230 nan 0.000 0.534 18 P HA 0.201 nan 4.420 nan 0.000 0.273 18 P C -0.139 177.136 177.300 -0.042 0.000 1.250 18 P CA -0.331 62.763 63.100 -0.010 0.000 0.793 18 P CB 0.630 32.342 31.700 0.020 0.000 1.011 19 I N 0.541 121.048 120.570 -0.105 0.000 2.815 19 I HA -0.098 4.096 4.170 0.040 0.000 0.291 19 I C 0.323 176.319 176.117 -0.200 0.000 1.209 19 I CA 0.357 61.477 61.300 -0.300 0.000 1.431 19 I CB -0.569 37.120 38.000 -0.518 0.000 1.351 19 I HN 0.472 nan 8.210 nan 0.000 0.585 20 F N 1.974 121.923 119.950 -0.002 0.000 2.699 20 F HA -0.255 4.295 4.527 0.038 0.000 0.343 20 F C 0.591 176.387 175.800 -0.007 0.000 0.633 20 F CA 0.692 58.689 58.000 -0.004 0.000 1.365 20 F CB -2.110 36.888 39.000 -0.004 0.000 1.795 20 F HN 0.695 nan 8.300 nan 0.000 0.304 21 T N -1.395 113.213 114.554 0.090 0.000 2.901 21 T HA 0.792 5.165 4.350 0.040 0.000 0.293 21 T C -0.646 174.062 174.700 0.013 0.000 1.084 21 T CA -0.376 61.755 62.100 0.052 0.000 1.008 21 T CB 3.469 72.360 68.868 0.039 0.000 1.170 21 T HN 0.413 nan 8.240 nan 0.000 0.509 22 K N 0.647 121.051 120.400 0.007 0.000 2.522 22 K HA 0.638 4.982 4.320 0.040 0.000 0.275 22 K C -1.165 175.427 176.600 -0.012 0.000 1.006 22 K CA -1.224 55.059 56.287 -0.006 0.000 0.890 22 K CB 1.482 33.980 32.500 -0.004 0.000 1.475 22 K HN 0.576 nan 8.250 nan 0.000 0.441 23 I N 2.093 122.654 120.570 -0.017 0.000 2.533 23 I HA -0.002 4.191 4.170 0.040 0.000 0.284 23 I C -0.147 175.956 176.117 -0.023 0.000 1.109 23 I CA 0.245 61.531 61.300 -0.023 0.000 1.412 23 I CB 0.539 38.526 38.000 -0.021 0.000 1.396 23 I HN 0.411 nan 8.210 nan 0.000 0.543 24 Q N 6.181 125.963 119.800 -0.030 0.000 3.429 24 Q HA 0.404 4.768 4.340 0.040 0.000 0.237 24 Q C 0.094 176.071 176.000 -0.038 0.000 0.932 24 Q CA -0.359 55.427 55.803 -0.028 0.000 0.731 24 Q CB 1.786 30.509 28.738 -0.024 0.000 1.383 24 Q HN 1.011 nan 8.270 nan 0.000 0.446 25 G N 1.505 110.283 108.800 -0.037 0.000 2.615 25 G HA2 -0.229 3.754 3.960 0.040 0.000 0.218 25 G HA3 -0.229 3.754 3.960 0.040 0.000 0.218 25 G C -0.258 174.603 174.900 -0.064 0.000 1.339 25 G CA -0.267 44.807 45.100 -0.043 0.000 0.884 25 G HN 0.707 nan 8.290 nan 0.000 0.559 26 T N -3.235 111.273 114.554 -0.077 0.000 2.865 26 T HA 0.742 5.115 4.350 0.040 0.000 0.294 26 T C -0.258 174.345 174.700 -0.163 0.000 1.119 26 T CA 0.097 62.130 62.100 -0.111 0.000 1.007 26 T CB 1.867 70.691 68.868 -0.073 0.000 1.225 26 T HN 1.729 nan 8.240 nan 0.000 0.515 27 c N 0.246 118.682 118.600 -0.272 0.000 2.971 27 c HA 0.732 5.326 4.570 0.040 0.000 0.310 27 c C -1.010 172.906 174.090 -0.289 0.000 1.285 27 c CA -0.755 55.325 56.329 -0.415 0.000 1.593 27 c CB -0.089 41.858 42.510 -0.939 0.000 2.076 27 c HN 1.115 nan 8.230 nan 0.000 0.472 28 Y N 0.906 121.197 120.300 -0.015 0.000 3.038 28 Y HA -0.202 4.369 4.550 0.036 0.000 0.176 28 Y C 0.932 176.835 175.900 0.006 0.000 1.628 28 Y CA -0.054 58.036 58.100 -0.016 0.000 1.020 28 Y CB -1.076 37.350 38.460 -0.056 0.000 1.423 28 Y HN 0.883 nan 8.280 nan 0.000 0.418 29 R N -1.243 119.348 120.500 0.152 0.000 3.422 29 R HA -0.237 4.127 4.340 0.040 0.000 0.267 29 R C 1.143 177.488 176.300 0.074 0.000 1.074 29 R CA 1.510 57.669 56.100 0.097 0.000 0.718 29 R CB -2.077 28.280 30.300 0.097 0.000 1.157 29 R HN 1.672 nan 8.270 nan 0.000 0.440 30 G N -0.828 107.998 108.800 0.043 0.000 2.184 30 G HA2 -0.423 3.561 3.960 0.040 0.000 0.264 30 G HA3 -0.423 3.561 3.960 0.040 0.000 0.264 30 G C 0.932 175.845 174.900 0.023 0.000 0.975 30 G CA 0.987 46.097 45.100 0.017 0.000 0.642 30 G HN 0.478 nan 8.290 nan 0.000 0.536 31 K N 0.105 120.540 120.400 0.059 0.000 2.361 31 K HA 0.558 4.901 4.320 0.040 0.000 0.196 31 K C 1.338 177.959 176.600 0.036 0.000 1.039 31 K CA 0.874 57.229 56.287 0.114 0.000 1.001 31 K CB 0.363 33.010 32.500 0.245 0.000 0.795 31 K HN 0.647 nan 8.250 nan 0.000 0.495 32 A N 0.896 123.603 122.820 -0.188 0.000 2.350 32 A HA 0.484 4.828 4.320 0.040 0.000 0.318 32 A C -0.803 176.640 177.584 -0.234 0.000 1.132 32 A CA -0.892 50.912 52.037 -0.387 0.000 0.811 32 A CB 0.924 19.411 19.000 -0.855 0.000 1.313 32 A HN -0.143 nan 8.150 nan 0.000 0.454 33 K N -0.117 120.177 120.400 -0.177 0.000 2.154 33 K HA 0.329 4.673 4.320 0.040 0.000 0.264 33 K C -0.404 176.097 176.600 -0.165 0.000 1.008 33 K CA -0.254 55.958 56.287 -0.126 0.000 0.937 33 K CB 1.194 33.652 32.500 -0.069 0.000 1.002 33 K HN 0.645 nan 8.250 nan 0.000 0.469 34 c N 2.738 121.259 118.600 -0.131 0.000 2.285 34 c HA 0.438 5.032 4.570 0.040 0.000 0.335 34 c C -0.139 173.905 174.090 -0.077 0.000 1.267 34 c CA -0.507 55.749 56.329 -0.122 0.000 1.762 34 c CB -1.082 41.361 42.510 -0.112 0.000 2.365 34 c HN 0.706 nan 8.230 nan 0.000 0.527 35 c N 6.900 125.461 118.600 -0.065 0.000 2.345 35 c HA 0.714 5.308 4.570 0.040 0.000 0.323 35 c C 0.018 174.093 174.090 -0.026 0.000 1.276 35 c CA -0.564 55.743 56.329 -0.035 0.000 1.543 35 c CB 0.031 42.528 42.510 -0.022 0.000 2.211 35 c HN 0.973 nan 8.230 nan 0.000 0.493 36 K N 0.000 120.391 120.400 -0.015 0.000 2.780 36 K HA 0.000 4.344 4.320 0.040 0.000 0.191 36 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 36 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543