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 1h20_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQHADPIcNK PcKTHDDcSG AWFcQAcWNS ARTcGPYVG 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 E HA 0.000 4.454 4.350 0.173 0.000 0.291 1 E C 0.000 176.517 176.600 -0.138 0.000 1.382 1 E CA 0.000 56.422 56.400 0.037 0.000 0.976 1 E CB 0.000 29.729 29.700 0.049 0.000 0.812 2 Q N -2.367 117.252 119.800 -0.301 0.000 2.446 2 Q HA -0.448 3.709 4.340 -0.306 0.000 0.184 2 Q C -0.568 174.893 176.000 -0.900 0.000 2.887 2 Q CA 1.853 57.450 55.803 -0.343 0.000 0.208 2 Q CB -1.176 27.583 28.738 0.034 0.000 0.206 2 Q HN 0.491 8.614 8.270 -0.244 0.000 0.395 3 H N -4.441 114.447 119.070 -0.303 0.000 2.740 3 H HA -0.334 3.348 4.556 -1.456 0.000 0.306 3 H C -0.187 174.957 175.328 -0.307 0.000 1.096 3 H CA 0.319 55.875 56.048 -0.820 0.000 1.155 3 H CB -2.685 26.390 29.762 -1.144 0.000 1.367 3 H HN -0.019 7.860 8.280 -0.584 0.051 0.387 4 A N -2.396 120.529 122.820 0.174 0.000 2.305 4 A HA -0.118 4.316 4.320 0.190 0.000 0.236 4 A C -0.419 177.427 177.584 0.436 0.000 1.392 4 A CA -0.440 51.775 52.037 0.298 0.000 1.205 4 A CB -1.565 17.577 19.000 0.237 0.000 0.881 4 A HN 0.028 8.343 8.150 0.350 0.046 0.558 5 D N 0.925 121.409 120.400 0.141 0.000 2.350 5 D HA 0.145 4.948 4.640 0.270 0.000 0.249 5 D C -0.185 176.134 176.300 0.032 0.000 1.119 5 D CA -2.346 51.636 54.000 -0.030 0.000 0.886 5 D CB 1.989 42.497 40.800 -0.486 0.000 1.195 5 D HN -0.615 7.559 8.370 -0.090 0.142 0.437 6 P HA 0.215 4.660 4.420 0.041 0.000 0.252 6 P C -0.557 176.749 177.300 0.009 0.000 1.218 6 P CA 0.579 63.709 63.100 0.051 0.000 0.807 6 P CB 0.550 32.301 31.700 0.085 0.000 1.072 7 I N -0.671 119.888 120.570 -0.018 0.000 3.228 7 I HA -0.023 4.136 4.170 -0.019 0.000 0.279 7 I C -0.549 175.539 176.117 -0.049 0.000 1.221 7 I CA -1.218 60.062 61.300 -0.033 0.000 1.458 7 I CB 1.107 39.083 38.000 -0.040 0.000 1.105 7 I HN -0.218 8.223 8.210 -0.036 -0.252 0.445 8 c N 1.372 119.933 118.600 -0.064 0.000 2.519 8 c HA -0.267 4.554 4.570 -0.088 -0.304 0.402 8 c C -0.174 173.875 174.090 -0.068 0.000 1.475 8 c CA 2.585 58.867 56.329 -0.078 0.000 1.504 8 c CB -0.656 41.801 42.510 -0.088 0.000 2.454 8 c HN -0.473 7.873 8.230 -0.070 -0.158 0.615 9 N N 2.623 121.279 118.700 -0.073 0.000 3.003 9 N HA -0.333 4.367 4.740 -0.067 0.000 0.237 9 N C -0.587 174.904 175.510 -0.033 0.000 0.969 9 N CA 1.611 54.627 53.050 -0.057 0.000 0.941 9 N CB -0.680 37.772 38.487 -0.057 0.000 1.098 9 N HN 0.587 8.915 8.380 -0.087 0.000 0.563 10 K N 2.808 123.191 120.400 -0.028 0.000 2.412 10 K HA 0.252 4.564 4.320 -0.015 0.000 0.284 10 K C -2.197 174.399 176.600 -0.007 0.000 1.046 10 K CA -1.700 54.576 56.287 -0.017 0.000 0.999 10 K CB 0.333 32.822 32.500 -0.018 0.000 0.941 10 K HN -0.088 8.140 8.250 -0.036 0.000 0.474 11 P HA 0.665 5.346 4.420 0.013 -0.253 0.282 11 P C -0.818 176.485 177.300 0.006 0.000 1.262 11 P CA -0.422 62.682 63.100 0.006 0.000 0.773 11 P CB 0.036 31.739 31.700 0.005 0.000 0.879 12 c N 1.336 119.945 118.600 0.015 0.000 3.263 12 c HA 0.302 4.875 4.570 0.006 0.000 0.369 12 c C -2.631 171.475 174.090 0.026 0.000 1.634 12 c CA -2.398 53.939 56.329 0.012 0.000 1.143 12 c CB 2.236 44.746 42.510 0.001 0.000 1.910 12 c HN 0.707 8.835 8.230 0.025 0.117 0.425 13 K N -2.522 117.890 120.400 0.021 0.000 2.485 13 K HA 0.080 4.426 4.320 0.043 0.000 0.200 13 K C -0.865 175.757 176.600 0.036 0.000 1.352 13 K CA 1.008 57.313 56.287 0.030 0.000 0.953 13 K CB 0.797 33.309 32.500 0.021 0.000 1.387 13 K HN 0.083 8.338 8.250 0.008 0.000 0.512 14 T N -3.991 110.574 114.554 0.017 0.000 2.862 14 T HA 0.122 4.506 4.350 0.055 0.000 0.276 14 T C 0.329 175.022 174.700 -0.011 0.000 0.974 14 T CA -1.395 60.714 62.100 0.016 0.000 0.966 14 T CB 1.248 70.105 68.868 -0.019 0.000 1.072 14 T HN -0.650 7.591 8.240 0.001 0.000 0.538 15 H N -0.643 118.450 119.070 0.039 0.000 2.547 15 H HA 0.005 4.636 4.556 0.013 -0.068 0.272 15 H C 1.120 176.437 175.328 -0.017 0.000 0.971 15 H CA 2.199 58.257 56.048 0.016 0.000 1.245 15 H CB 0.194 29.993 29.762 0.063 0.000 1.440 15 H HN 0.458 8.779 8.280 0.068 0.000 0.540 16 D N -0.096 119.757 120.400 -0.912 0.000 2.218 16 D HA -0.271 3.950 4.640 -0.699 0.000 0.204 16 D C 1.252 177.397 176.300 -0.259 0.000 0.976 16 D CA 3.655 57.322 54.000 -0.555 0.000 0.853 16 D CB -0.801 39.829 40.800 -0.284 0.000 0.939 16 D HN 0.374 8.371 8.370 -0.621 0.000 0.481 17 D N -0.386 119.900 120.400 -0.189 0.000 2.219 17 D HA -0.188 4.404 4.640 -0.080 0.000 0.205 17 D C 0.786 177.032 176.300 -0.090 0.000 0.970 17 D CA 2.436 56.376 54.000 -0.100 0.000 0.851 17 D CB 0.149 40.911 40.800 -0.064 0.000 0.943 17 D HN -0.361 7.866 8.370 -0.194 0.027 0.488 18 c N 0.154 118.680 118.600 -0.124 0.000 2.294 18 c HA 0.221 4.754 4.570 -0.061 0.000 0.348 18 c C 0.906 174.935 174.090 -0.101 0.000 1.355 18 c CA -1.184 55.088 56.329 -0.094 0.000 1.774 18 c CB -0.908 41.548 42.510 -0.090 0.000 2.259 18 c HN -0.565 7.410 8.230 -0.180 0.147 0.570 19 S N 2.986 118.628 115.700 -0.097 0.000 2.365 19 S HA -0.285 4.138 4.470 -0.078 0.000 0.225 19 S C 1.146 175.748 174.600 0.003 0.000 1.039 19 S CA 2.814 60.980 58.200 -0.056 0.000 1.033 19 S CB -0.417 62.758 63.200 -0.042 0.000 0.887 19 S HN -0.381 7.755 8.310 -0.098 0.116 0.447 20 G N -0.367 108.442 108.800 0.015 0.000 2.813 20 G HA2 0.092 4.084 3.960 0.053 0.000 0.209 20 G HA3 0.092 4.090 3.960 0.062 0.000 0.209 20 G C -0.205 174.758 174.900 0.105 0.000 1.150 20 G CA -0.590 44.544 45.100 0.057 0.000 0.785 20 G HN 0.142 8.432 8.290 0.001 0.000 0.535 21 A N 0.122 122.978 122.820 0.061 0.000 2.366 21 A HA -0.076 4.296 4.320 0.087 0.000 0.250 21 A C -0.890 176.784 177.584 0.151 0.000 1.099 21 A CA 0.184 52.251 52.037 0.050 0.000 0.794 21 A CB 1.119 20.072 19.000 -0.078 0.000 1.056 21 A HN -0.589 7.395 8.150 0.009 0.172 0.499 22 W N -3.933 117.389 121.300 0.037 0.000 3.336 22 W HA 0.188 4.865 4.660 0.027 0.000 0.221 22 W C -1.159 175.425 176.519 0.108 0.000 1.086 22 W CA -0.220 57.162 57.345 0.062 0.000 1.457 22 W CB 1.472 30.980 29.460 0.080 0.000 0.756 22 W HN -0.079 8.168 8.180 -0.317 -0.258 0.783 23 F N 0.956 120.507 119.950 -0.665 0.000 2.482 23 F HA 0.298 4.675 4.527 -0.250 0.000 0.278 23 F C -1.140 174.458 175.800 -0.335 0.000 0.969 23 F CA 2.021 59.679 58.000 -0.571 0.000 1.223 23 F CB 3.361 41.709 39.000 -1.087 0.000 1.140 23 F HN -0.166 7.948 8.300 -0.881 -0.343 0.672 24 c N -0.742 117.747 118.600 -0.184 0.000 2.554 24 c HA -0.010 4.584 4.570 -0.178 -0.131 0.434 24 c C -0.453 173.547 174.090 -0.151 0.000 1.316 24 c CA -0.393 55.850 56.329 -0.143 0.000 1.671 24 c CB -0.924 41.540 42.510 -0.078 0.000 2.172 24 c HN -0.305 8.225 8.230 -0.214 -0.429 0.601 25 Q N 0.515 120.170 119.800 -0.240 0.000 2.472 25 Q HA -0.124 4.082 4.340 -0.222 0.000 0.208 25 Q C -1.147 174.712 176.000 -0.234 0.000 0.958 25 Q CA 1.030 56.624 55.803 -0.349 0.000 0.932 25 Q CB 0.562 28.833 28.738 -0.778 0.000 1.007 25 Q HN -0.244 7.737 8.270 -0.295 0.112 0.508 26 A N -2.541 120.286 122.820 0.012 0.000 2.335 26 A HA 0.452 4.957 4.320 0.308 0.000 0.304 26 A C -2.297 175.486 177.584 0.332 0.000 1.118 26 A CA -1.708 50.487 52.037 0.264 0.000 0.757 26 A CB 2.433 21.688 19.000 0.426 0.000 1.188 26 A HN -0.172 7.946 8.150 0.036 0.053 0.460 27 c N 5.479 124.222 118.600 0.239 0.000 2.442 27 c HA 0.119 5.022 4.570 0.244 -0.186 0.362 27 c C -0.189 174.066 174.090 0.274 0.000 1.242 27 c CA -0.861 55.605 56.329 0.229 0.000 1.741 27 c CB 0.156 42.729 42.510 0.105 0.000 2.378 27 c HN 0.655 9.001 8.230 0.194 0.000 0.549 28 W N 9.380 130.689 121.300 0.014 0.000 2.170 28 W HA -0.051 4.622 4.660 0.021 0.000 0.336 28 W C 0.282 176.807 176.519 0.011 0.000 1.283 28 W CA -0.917 56.437 57.345 0.014 0.000 1.224 28 W CB 0.317 29.782 29.460 0.008 0.000 1.132 28 W HN 0.832 9.390 8.180 0.630 0.000 0.571 29 N N 1.533 120.279 118.700 0.078 0.000 1.997 29 N HA -0.367 4.393 4.740 0.033 0.000 0.198 29 N C 1.327 176.882 175.510 0.075 0.000 1.063 29 N CA 3.303 56.377 53.050 0.040 0.000 0.860 29 N CB -0.407 38.062 38.487 -0.031 0.000 1.063 29 N HN 0.161 8.505 8.380 -0.061 0.000 0.424 30 S N -0.666 115.088 115.700 0.091 0.000 2.402 30 S HA -0.196 4.308 4.470 0.056 0.000 0.229 30 S C 1.379 176.037 174.600 0.096 0.000 1.021 30 S CA 2.565 60.815 58.200 0.084 0.000 0.974 30 S CB -0.105 63.145 63.200 0.083 0.000 0.800 30 S HN 0.079 8.445 8.310 0.093 0.000 0.484 31 A N 1.378 124.286 122.820 0.147 0.000 2.016 31 A HA -0.032 4.333 4.320 0.075 0.000 0.217 31 A C -0.222 177.415 177.584 0.088 0.000 1.162 31 A CA 0.442 52.547 52.037 0.112 0.000 0.662 31 A CB -0.360 18.716 19.000 0.127 0.000 0.812 31 A HN 0.071 8.354 8.150 0.222 0.000 0.450 32 R N -5.826 114.741 120.500 0.111 0.000 3.641 32 R HA -0.407 4.139 4.340 0.092 -0.150 0.286 32 R C -1.767 174.574 176.300 0.067 0.000 1.153 32 R CA 0.656 56.805 56.100 0.081 0.000 0.775 32 R CB -2.913 27.417 30.300 0.050 0.000 1.215 32 R HN -0.241 8.026 8.270 0.147 0.092 0.474 33 T N -6.855 107.750 114.554 0.085 0.000 2.903 33 T HA 0.686 5.213 4.350 0.030 -0.159 0.299 33 T C -0.734 173.996 174.700 0.050 0.000 1.093 33 T CA -2.628 59.497 62.100 0.041 0.000 1.002 33 T CB 3.508 72.376 68.868 -0.001 0.000 1.127 33 T HN -0.879 7.415 8.240 0.133 0.025 0.488 34 c N 4.181 122.788 118.600 0.012 0.000 2.738 34 c HA -0.201 4.530 4.570 0.055 -0.128 0.390 34 c C 0.427 174.466 174.090 -0.085 0.000 1.311 34 c CA 1.340 57.666 56.329 -0.004 0.000 1.385 34 c CB -1.632 40.859 42.510 -0.031 0.000 2.175 34 c HN 0.620 8.743 8.230 -0.001 0.107 0.607 35 G N 3.948 112.674 108.800 -0.124 0.000 2.531 35 G HA2 0.531 3.720 3.960 -1.284 0.000 0.313 35 G HA3 0.531 4.198 3.960 -0.487 0.000 0.313 35 G C -2.708 172.038 174.900 -0.256 0.000 1.238 35 G CA -2.154 42.635 45.100 -0.517 0.000 0.994 35 G HN 0.663 9.008 8.290 0.092 0.000 0.493 36 P HA -0.024 4.233 4.420 -0.485 -0.128 0.269 36 P C -0.333 177.039 177.300 0.119 0.000 1.215 36 P CA -0.786 62.131 63.100 -0.306 0.000 0.780 36 P CB 0.979 32.405 31.700 -0.458 0.000 0.898 37 Y N 4.918 125.136 120.300 -0.137 0.000 2.584 37 Y HA -0.260 4.335 4.550 0.075 0.000 0.317 37 Y C 1.148 177.044 175.900 -0.006 0.000 1.208 37 Y CA -0.035 58.052 58.100 -0.022 0.000 1.299 37 Y CB -0.504 37.909 38.460 -0.080 0.000 1.047 37 Y HN -0.208 7.964 8.280 -0.181 0.000 0.506 38 V N -3.299 116.742 119.914 0.212 0.000 0.532 38 V HA -0.568 3.661 4.120 0.183 0.000 0.092 38 V C 1.015 177.111 176.094 0.004 0.000 2.164 38 V CA 1.739 64.107 62.300 0.112 0.000 3.538 38 V CB -1.144 30.697 31.823 0.031 0.000 0.829 38 V HN -0.160 8.052 8.190 0.240 0.122 0.866 39 G N 0.000 108.751 108.800 -0.082 0.000 5.446 39 G HA2 0.000 nan 3.960 nan 0.000 0.244 39 G HA3 0.000 3.826 3.960 -0.223 0.000 0.244 39 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 39 G HN 0.000 8.136 8.290 -0.143 0.068 0.925