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 2h8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAATNPARYc CLSGcTQQDL LTLCPY 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 A HA 0.000 4.396 4.320 0.127 0.000 0.244 1 A C 0.000 177.710 177.584 0.210 0.000 1.274 1 A CA 0.000 52.112 52.037 0.125 0.000 0.836 1 A CB 0.000 19.042 19.000 0.070 0.000 0.831 2 A N -0.459 122.427 122.820 0.111 0.000 2.445 2 A HA 0.308 4.619 4.320 -0.015 0.000 0.242 2 A C -0.870 176.741 177.584 0.045 0.000 1.075 2 A CA 0.299 52.358 52.037 0.036 0.000 0.777 2 A CB 0.110 19.101 19.000 -0.014 0.000 1.013 2 A HN 0.080 8.274 8.150 0.074 0.000 0.493 3 A N 3.035 125.842 122.820 -0.023 0.000 2.518 3 A HA 0.115 4.442 4.320 0.012 0.000 0.295 3 A C -0.593 176.961 177.584 -0.050 0.000 1.052 3 A CA -0.192 51.852 52.037 0.011 0.000 0.824 3 A CB 1.145 20.212 19.000 0.112 0.000 1.325 3 A HN 0.203 8.262 8.150 -0.152 0.000 0.394 4 T N 4.683 119.215 114.554 -0.036 0.000 4.029 4 T HA -0.032 4.273 4.350 -0.075 0.000 0.226 4 T C -1.078 173.610 174.700 -0.020 0.000 0.838 4 T CA 1.438 63.511 62.100 -0.044 0.000 0.907 4 T CB -1.777 67.072 68.868 -0.031 0.000 1.296 4 T HN 0.079 8.307 8.240 -0.020 0.000 0.711 5 N N 1.976 120.672 118.700 -0.007 0.000 2.999 5 N HA 0.201 4.946 4.740 0.009 0.000 0.244 5 N C -2.615 172.936 175.510 0.070 0.000 1.106 5 N CA -0.652 52.411 53.050 0.022 0.000 1.018 5 N CB 1.980 40.483 38.487 0.028 0.000 1.600 5 N HN -0.200 8.070 8.380 -0.021 0.097 0.621 6 P HA -0.139 4.405 4.420 0.207 0.000 0.215 6 P C 0.725 178.098 177.300 0.122 0.000 1.157 6 P CA 2.618 65.792 63.100 0.124 0.000 0.868 6 P CB 0.533 32.274 31.700 0.068 0.000 0.788 7 A N -2.284 120.575 122.820 0.066 0.000 1.908 7 A HA -0.276 4.063 4.320 0.032 0.000 0.218 7 A C 2.612 180.224 177.584 0.046 0.000 1.181 7 A CA 2.923 54.985 52.037 0.042 0.000 0.627 7 A CB -0.740 18.274 19.000 0.024 0.000 0.818 7 A HN -0.253 7.986 8.150 0.050 -0.059 0.445 8 R N -1.075 119.463 120.500 0.064 0.000 2.066 8 R HA -0.263 4.101 4.340 0.039 0.000 0.232 8 R C 1.712 178.072 176.300 0.099 0.000 1.131 8 R CA 2.232 58.371 56.100 0.065 0.000 0.955 8 R CB -0.376 29.962 30.300 0.063 0.000 0.851 8 R HN 0.053 8.766 8.270 0.065 -0.404 0.432 9 Y N 2.073 122.369 120.300 -0.006 0.000 2.128 9 Y HA -0.292 4.255 4.550 -0.005 0.000 0.284 9 Y C 2.301 178.198 175.900 -0.005 0.000 1.154 9 Y CA 2.891 60.988 58.100 -0.005 0.000 1.149 9 Y CB -0.493 37.963 38.460 -0.006 0.000 0.976 9 Y HN 0.419 8.722 8.280 0.227 0.113 0.505 10 c N -1.434 117.112 118.600 -0.089 0.000 2.435 10 c HA -0.270 4.001 4.570 -0.335 0.098 0.279 10 c C 2.209 176.222 174.090 -0.129 0.000 1.321 10 c CA 3.335 59.559 56.329 -0.175 0.000 1.752 10 c CB -2.787 39.685 42.510 -0.062 0.000 1.959 10 c HN 0.526 8.690 8.230 0.074 0.110 0.500 11 C N 0.438 119.700 119.300 -0.065 0.000 2.543 11 C HA -0.197 4.234 4.460 -0.048 0.000 0.281 11 C C 1.654 176.611 174.990 -0.054 0.000 1.276 11 C CA 3.290 62.281 59.018 -0.046 0.000 1.700 11 C CB -1.086 26.645 27.740 -0.015 0.000 2.093 11 C HN -0.434 7.652 8.230 -0.029 0.127 0.488 12 L N -0.089 121.110 121.223 -0.040 0.000 1.970 12 L HA -0.348 3.980 4.340 -0.019 0.000 0.212 12 L C 1.820 178.649 176.870 -0.067 0.000 1.071 12 L CA 2.872 57.695 54.840 -0.029 0.000 0.751 12 L CB 0.157 42.226 42.059 0.016 0.000 0.889 12 L HN 0.562 8.674 8.230 -0.018 0.107 0.432 13 S N -3.924 111.689 115.700 -0.145 0.000 2.370 13 S HA 0.030 4.434 4.470 -0.109 0.000 0.214 13 S C -0.316 174.153 174.600 -0.220 0.000 1.033 13 S CA 0.758 58.840 58.200 -0.198 0.000 0.941 13 S CB 1.337 64.340 63.200 -0.328 0.000 0.886 13 S HN -0.168 8.034 8.310 -0.180 0.000 0.521 14 G N -0.253 108.352 108.800 -0.325 0.000 2.335 14 G HA2 -0.177 3.878 3.960 -0.175 0.000 0.592 14 G HA3 -0.177 3.685 3.960 -0.164 0.000 0.592 14 G C -2.110 172.629 174.900 -0.268 0.000 1.442 14 G CA -0.463 44.501 45.100 -0.227 0.000 0.976 14 G HN -0.651 7.343 8.290 -0.494 0.000 0.652 15 c N -0.125 118.380 118.600 -0.158 0.000 2.888 15 c HA 0.424 5.044 4.570 -0.123 -0.124 0.308 15 c C -0.314 173.742 174.090 -0.057 0.000 1.213 15 c CA -1.143 55.121 56.329 -0.108 0.000 1.461 15 c CB 3.022 45.487 42.510 -0.075 0.000 1.934 15 c HN 0.308 8.467 8.230 -0.119 0.000 0.474 16 T N 1.369 115.903 114.554 -0.033 0.000 2.893 16 T HA 0.341 4.677 4.350 -0.024 0.000 0.281 16 T C 0.015 174.710 174.700 -0.009 0.000 1.027 16 T CA -1.276 60.812 62.100 -0.020 0.000 0.953 16 T CB 1.899 70.759 68.868 -0.013 0.000 1.434 16 T HN 0.685 9.338 8.240 -0.026 -0.428 0.597 17 Q N 0.192 119.988 119.800 -0.006 0.000 2.079 17 Q HA -0.353 3.985 4.340 -0.003 0.000 0.200 17 Q C 2.358 178.360 176.000 0.003 0.000 0.974 17 Q CA 4.464 60.265 55.803 -0.002 0.000 0.840 17 Q CB -0.138 28.599 28.738 -0.002 0.000 0.898 17 Q HN 0.516 8.782 8.270 -0.007 0.000 0.430 18 Q N -0.516 119.287 119.800 0.005 0.000 2.050 18 Q HA -0.313 4.032 4.340 0.009 0.000 0.202 18 Q C 2.398 178.408 176.000 0.017 0.000 0.980 18 Q CA 3.032 58.841 55.803 0.010 0.000 0.840 18 Q CB -0.938 27.806 28.738 0.011 0.000 0.898 18 Q HN -0.084 8.188 8.270 0.003 0.000 0.424 19 D N -0.045 120.367 120.400 0.021 0.000 2.104 19 D HA -0.275 4.396 4.640 0.052 0.000 0.194 19 D C 2.480 178.800 176.300 0.033 0.000 0.994 19 D CA 3.458 57.481 54.000 0.039 0.000 0.830 19 D CB -0.126 40.698 40.800 0.041 0.000 0.959 19 D HN -0.614 7.764 8.370 0.014 0.000 0.452 20 L N -1.847 119.386 121.223 0.017 0.000 2.093 20 L HA -0.282 4.068 4.340 0.016 0.000 0.208 20 L C 2.673 179.546 176.870 0.006 0.000 1.085 20 L CA 2.560 57.407 54.840 0.011 0.000 0.755 20 L CB -0.085 41.975 42.059 0.002 0.000 0.904 20 L HN -0.244 7.992 8.230 0.010 0.000 0.435 21 L N 0.813 122.040 121.223 0.006 0.000 2.079 21 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 21 L C 2.387 179.259 176.870 0.003 0.000 1.081 21 L CA 2.892 57.734 54.840 0.003 0.000 0.752 21 L CB -0.525 41.537 42.059 0.005 0.000 0.896 21 L HN 0.534 8.582 8.230 0.007 0.186 0.433 22 T N -1.105 113.454 114.554 0.009 0.000 2.929 22 T HA -0.222 4.131 4.350 0.006 0.000 0.271 22 T C 0.794 175.494 174.700 0.001 0.000 1.085 22 T CA 3.180 65.285 62.100 0.008 0.000 1.125 22 T CB -0.221 68.657 68.868 0.016 0.000 0.874 22 T HN -0.105 8.133 8.240 0.013 0.010 0.494 23 L N -2.066 119.157 121.223 -0.000 0.000 2.607 23 L HA 0.097 4.428 4.340 -0.014 0.000 0.228 23 L C 0.226 177.078 176.870 -0.031 0.000 1.123 23 L CA -0.765 54.069 54.840 -0.011 0.000 0.890 23 L CB 0.160 42.220 42.059 0.002 0.000 1.103 23 L HN -0.593 7.454 8.230 0.005 0.186 0.468 24 C N 1.726 121.010 119.300 -0.027 0.000 2.632 24 C HA 0.173 4.604 4.460 -0.048 0.000 0.415 24 C C -0.841 174.109 174.990 -0.066 0.000 1.332 24 C CA -1.207 57.787 59.018 -0.041 0.000 1.874 24 C CB -0.667 27.060 27.740 -0.021 0.000 2.596 24 C HN -0.511 7.514 8.230 -0.015 0.196 0.590 25 P HA 0.214 4.514 4.420 -0.200 0.000 0.332 25 P C -0.656 176.554 177.300 -0.150 0.000 1.298 25 P CA -0.850 62.110 63.100 -0.234 0.000 0.755 25 P CB 0.435 31.880 31.700 -0.425 0.000 1.465 26 Y N 0.000 120.302 120.300 0.004 0.000 2.660 26 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 26 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 26 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 26 Y HN 0.000 7.700 8.280 -0.967 0.000 0.758