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 2nlh_1_D DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIAGTcYRG 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 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.842 40.800 0.070 0.000 0.688 2 H N -0.661 118.381 119.070 -0.048 0.000 2.353 2 H HA -0.174 4.384 4.556 0.003 0.000 0.300 2 H C 1.205 176.546 175.328 0.022 0.000 1.090 2 H CA 1.893 57.903 56.048 -0.062 0.000 1.327 2 H CB -0.033 29.758 29.762 0.049 0.000 1.383 2 H HN 0.485 nan 8.280 nan 0.000 0.508 3 Y N 1.973 122.258 120.300 -0.024 0.000 2.070 3 Y HA -0.252 4.301 4.550 0.004 0.000 0.280 3 Y C 2.483 178.311 175.900 -0.120 0.000 1.148 3 Y CA 2.170 60.226 58.100 -0.072 0.000 1.125 3 Y CB -0.427 38.045 38.460 0.020 0.000 0.975 3 Y HN 0.225 nan 8.280 nan 0.000 0.492 4 N N -0.445 118.296 118.700 0.069 0.000 2.188 4 N HA -0.229 4.513 4.740 0.003 0.000 0.184 4 N C 2.126 177.560 175.510 -0.126 0.000 1.018 4 N CA 1.335 54.373 53.050 -0.018 0.000 0.858 4 N CB -1.130 37.390 38.487 0.054 0.000 0.989 4 N HN 0.489 nan 8.380 nan 0.000 0.426 5 c N 0.575 119.088 118.600 -0.146 0.000 2.388 5 c HA -0.081 4.491 4.570 0.003 0.000 0.277 5 c C 2.760 176.721 174.090 -0.215 0.000 1.210 5 c CA 0.788 57.014 56.329 -0.172 0.000 1.743 5 c CB -0.968 41.426 42.510 -0.192 0.000 2.047 5 c HN 0.223 nan 8.230 nan 0.000 0.458 6 V N 0.669 120.386 119.914 -0.327 0.000 2.427 6 V HA -0.148 3.974 4.120 0.003 0.000 0.248 6 V C 2.672 178.605 176.094 -0.267 0.000 1.051 6 V CA 2.392 64.504 62.300 -0.313 0.000 1.048 6 V CB -0.825 30.727 31.823 -0.452 0.000 0.666 6 V HN 0.639 nan 8.190 nan 0.000 0.456 7 S N 0.856 116.351 115.700 -0.340 0.000 2.370 7 S HA -0.160 4.312 4.470 0.003 0.000 0.226 7 S C 1.908 176.402 174.600 -0.176 0.000 1.033 7 S CA 1.719 59.737 58.200 -0.303 0.000 1.011 7 S CB -0.305 62.651 63.200 -0.406 0.000 0.852 7 S HN 0.797 nan 8.310 nan 0.000 0.457 8 S N 0.133 115.744 115.700 -0.148 0.000 2.660 8 S HA 0.434 4.905 4.470 0.003 0.000 0.227 8 S C 1.158 175.707 174.600 -0.084 0.000 0.948 8 S CA 0.409 58.552 58.200 -0.095 0.000 0.948 8 S CB 0.045 63.200 63.200 -0.075 0.000 0.779 8 S HN 0.736 nan 8.310 nan 0.000 0.487 9 G N -0.123 108.618 108.800 -0.098 0.000 2.137 9 G HA2 -0.088 3.873 3.960 0.003 0.000 0.237 9 G HA3 -0.088 3.873 3.960 0.003 0.000 0.237 9 G C 0.370 175.230 174.900 -0.066 0.000 1.002 9 G CA -0.247 44.808 45.100 -0.074 0.000 0.702 9 G HN 1.071 nan 8.290 nan 0.000 0.515 10 G N -1.367 107.381 108.800 -0.086 0.000 2.522 10 G HA2 0.638 4.600 3.960 0.003 0.000 0.304 10 G HA3 0.638 4.600 3.960 0.003 0.000 0.304 10 G C -0.337 174.515 174.900 -0.079 0.000 1.210 10 G CA -0.140 44.915 45.100 -0.076 0.000 0.960 10 G HN 0.492 nan 8.290 nan 0.000 0.497 11 Q N -1.574 118.189 119.800 -0.061 0.000 2.365 11 Q HA 0.437 4.779 4.340 0.003 0.000 0.269 11 Q C -1.219 174.740 176.000 -0.068 0.000 1.061 11 Q CA -0.685 55.093 55.803 -0.042 0.000 0.816 11 Q CB 2.065 30.799 28.738 -0.007 0.000 1.325 11 Q HN 0.552 nan 8.270 nan 0.000 0.446 12 c N 4.321 122.882 118.600 -0.064 0.000 2.325 12 c HA 0.565 5.137 4.570 0.003 0.000 0.347 12 c C -0.446 173.604 174.090 -0.066 0.000 1.263 12 c CA -0.550 55.674 56.329 -0.175 0.000 1.806 12 c CB -1.196 41.063 42.510 -0.418 0.000 2.405 12 c HN 0.601 nan 8.230 nan 0.000 0.537 13 L N 2.929 124.090 121.223 -0.104 0.000 2.408 13 L HA 0.366 4.707 4.340 0.003 0.000 0.268 13 L C -0.092 176.752 176.870 -0.043 0.000 0.986 13 L CA -0.586 54.256 54.840 0.003 0.000 0.820 13 L CB 1.469 43.548 42.059 0.033 0.000 1.303 13 L HN 0.606 nan 8.230 nan 0.000 0.411 14 Y N 0.123 120.477 120.300 0.091 0.000 2.286 14 Y HA -0.088 4.463 4.550 0.003 0.000 0.293 14 Y C 1.921 177.846 175.900 0.042 0.000 1.124 14 Y CA 0.658 58.803 58.100 0.075 0.000 1.178 14 Y CB 0.110 38.619 38.460 0.082 0.000 1.010 14 Y HN 0.663 nan 8.280 nan 0.000 0.536 15 S N 0.697 116.513 115.700 0.192 0.000 2.634 15 S HA 0.441 4.913 4.470 0.003 0.000 0.254 15 S C 0.440 175.074 174.600 0.057 0.000 1.299 15 S CA -0.683 57.580 58.200 0.103 0.000 0.974 15 S CB 0.280 63.530 63.200 0.083 0.000 1.001 15 S HN 0.291 nan 8.310 nan 0.000 0.584 16 A N -0.623 122.217 122.820 0.033 0.000 2.425 16 A HA 0.380 4.702 4.320 0.003 0.000 0.242 16 A C 0.525 178.112 177.584 0.005 0.000 1.077 16 A CA -0.631 51.413 52.037 0.011 0.000 0.781 16 A CB -0.585 18.414 19.000 -0.001 0.000 1.020 16 A HN 0.900 nan 8.150 nan 0.000 0.494 17 c N 3.274 121.869 118.600 -0.008 0.000 2.611 17 c HA 0.288 4.860 4.570 0.003 0.000 0.416 17 c C -1.342 172.737 174.090 -0.018 0.000 1.366 17 c CA -0.439 55.883 56.329 -0.011 0.000 1.761 17 c CB -0.871 41.628 42.510 -0.018 0.000 2.619 17 c HN 0.716 nan 8.230 nan 0.000 0.606 18 P HA 0.134 nan 4.420 nan 0.000 0.272 18 P C 0.085 177.353 177.300 -0.054 0.000 1.240 18 P CA -0.333 62.758 63.100 -0.016 0.000 0.791 18 P CB 0.442 32.152 31.700 0.017 0.000 0.978 19 I N 1.542 122.040 120.570 -0.120 0.000 2.919 19 I HA -0.205 3.967 4.170 0.003 0.000 0.303 19 I C 0.303 176.275 176.117 -0.242 0.000 1.221 19 I CA 0.590 61.684 61.300 -0.343 0.000 1.444 19 I CB -0.705 36.996 38.000 -0.498 0.000 1.331 19 I HN 0.441 nan 8.210 nan 0.000 0.572 20 F N 2.183 122.131 119.950 -0.003 0.000 2.884 20 F HA -0.253 4.274 4.527 0.001 0.000 0.294 20 F C 0.603 176.399 175.800 -0.008 0.000 0.723 20 F CA 0.688 58.685 58.000 -0.005 0.000 1.294 20 F CB -2.358 36.639 39.000 -0.005 0.000 1.551 20 F HN 0.690 nan 8.300 nan 0.000 0.363 21 T N -1.639 112.959 114.554 0.073 0.000 2.906 21 T HA 0.773 5.125 4.350 0.003 0.000 0.295 21 T C -0.712 173.991 174.700 0.007 0.000 1.075 21 T CA -0.573 61.553 62.100 0.044 0.000 1.005 21 T CB 3.451 72.338 68.868 0.032 0.000 1.136 21 T HN 0.410 nan 8.240 nan 0.000 0.498 22 K N 1.021 121.423 120.400 0.002 0.000 2.480 22 K HA 0.631 4.953 4.320 0.003 0.000 0.258 22 K C -1.016 175.574 176.600 -0.017 0.000 0.990 22 K CA -1.204 55.077 56.287 -0.010 0.000 0.857 22 K CB 1.715 34.213 32.500 -0.005 0.000 1.384 22 K HN 0.605 nan 8.250 nan 0.000 0.446 23 I N 1.424 121.981 120.570 -0.021 0.000 2.587 23 I HA 0.083 4.255 4.170 0.003 0.000 0.284 23 I C 0.115 176.216 176.117 -0.028 0.000 1.134 23 I CA 0.259 61.542 61.300 -0.028 0.000 1.410 23 I CB 0.926 38.910 38.000 -0.026 0.000 1.392 23 I HN 0.819 nan 8.210 nan 0.000 0.545 24 A N 5.564 128.362 122.820 -0.037 0.000 3.308 24 A HA 0.695 5.017 4.320 0.003 0.000 0.275 24 A C 0.321 177.878 177.584 -0.045 0.000 0.950 24 A CA 0.135 52.151 52.037 -0.035 0.000 0.987 24 A CB -0.031 18.948 19.000 -0.034 0.000 1.146 24 A HN 1.087 nan 8.150 nan 0.000 0.488 25 G N -0.129 108.644 108.800 -0.044 0.000 2.483 25 G HA2 0.389 4.351 3.960 0.003 0.000 0.521 25 G HA3 0.389 4.351 3.960 0.003 0.000 0.521 25 G C -0.134 174.722 174.900 -0.072 0.000 1.278 25 G CA 0.130 45.200 45.100 -0.051 0.000 0.965 25 G HN 1.974 nan 8.290 nan 0.000 0.504 26 T N -2.998 111.507 114.554 -0.082 0.000 2.907 26 T HA 0.804 5.156 4.350 0.003 0.000 0.290 26 T C -0.076 174.524 174.700 -0.167 0.000 1.066 26 T CA 0.041 62.072 62.100 -0.115 0.000 1.012 26 T CB 1.922 70.745 68.868 -0.074 0.000 1.184 26 T HN 1.717 nan 8.240 nan 0.000 0.522 27 c N -0.205 118.232 118.600 -0.271 0.000 3.236 27 c HA 0.686 5.258 4.570 0.003 0.000 0.312 27 c C -1.056 172.856 174.090 -0.296 0.000 1.374 27 c CA -0.913 55.174 56.329 -0.403 0.000 1.455 27 c CB -0.077 41.899 42.510 -0.891 0.000 1.834 27 c HN 1.115 nan 8.230 nan 0.000 0.460 28 Y N 0.921 121.205 120.300 -0.026 0.000 3.018 28 Y HA -0.213 4.338 4.550 0.002 0.000 0.181 28 Y C 0.929 176.828 175.900 -0.001 0.000 1.542 28 Y CA 0.045 58.130 58.100 -0.025 0.000 0.975 28 Y CB -1.010 37.407 38.460 -0.073 0.000 1.379 28 Y HN 0.867 nan 8.280 nan 0.000 0.423 29 R N -1.212 119.375 120.500 0.145 0.000 3.516 29 R HA -0.253 4.089 4.340 0.003 0.000 0.271 29 R C 1.151 177.491 176.300 0.067 0.000 1.098 29 R CA 1.565 57.719 56.100 0.091 0.000 0.732 29 R CB -2.134 28.221 30.300 0.092 0.000 1.152 29 R HN 1.660 nan 8.270 nan 0.000 0.455 30 G N -0.971 107.851 108.800 0.037 0.000 2.199 30 G HA2 -0.403 3.559 3.960 0.003 0.000 0.254 30 G HA3 -0.403 3.559 3.960 0.003 0.000 0.254 30 G C 0.879 175.786 174.900 0.012 0.000 0.982 30 G CA 0.681 45.787 45.100 0.010 0.000 0.632 30 G HN 0.463 nan 8.290 nan 0.000 0.529 31 K N 0.314 120.742 120.400 0.047 0.000 2.418 31 K HA 0.534 4.856 4.320 0.003 0.000 0.195 31 K C 1.207 177.795 176.600 -0.020 0.000 1.035 31 K CA 0.830 57.171 56.287 0.089 0.000 1.003 31 K CB 0.396 33.032 32.500 0.226 0.000 0.793 31 K HN 0.658 nan 8.250 nan 0.000 0.494 32 A N 1.291 123.984 122.820 -0.212 0.000 2.386 32 A HA 0.506 4.828 4.320 0.003 0.000 0.308 32 A C -1.098 176.329 177.584 -0.262 0.000 1.128 32 A CA -0.833 50.952 52.037 -0.421 0.000 0.789 32 A CB 1.090 19.625 19.000 -0.774 0.000 1.325 32 A HN -0.008 nan 8.150 nan 0.000 0.437 33 K N -0.065 120.207 120.400 -0.214 0.000 2.138 33 K HA 0.440 4.762 4.320 0.003 0.000 0.263 33 K C -0.848 175.651 176.600 -0.169 0.000 0.965 33 K CA -0.389 55.813 56.287 -0.141 0.000 0.868 33 K CB 1.746 34.199 32.500 -0.079 0.000 1.083 33 K HN 0.588 nan 8.250 nan 0.000 0.443 34 c N 3.750 122.265 118.600 -0.141 0.000 2.373 34 c HA 0.322 4.894 4.570 0.003 0.000 0.354 34 c C 0.054 174.095 174.090 -0.082 0.000 1.249 34 c CA -0.521 55.732 56.329 -0.127 0.000 1.784 34 c CB -1.408 41.032 42.510 -0.117 0.000 2.408 34 c HN 0.761 nan 8.230 nan 0.000 0.542 35 c N 6.806 125.365 118.600 -0.069 0.000 2.329 35 c HA 0.691 5.263 4.570 0.003 0.000 0.329 35 c C 0.201 174.272 174.090 -0.032 0.000 1.275 35 c CA -0.500 55.806 56.329 -0.040 0.000 1.726 35 c CB 0.225 42.720 42.510 -0.025 0.000 2.291 35 c HN 0.980 nan 8.230 nan 0.000 0.514 36 K N 0.000 120.388 120.400 -0.020 0.000 2.780 36 K HA 0.000 4.322 4.320 0.003 0.000 0.191 36 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 36 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543