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 1m25_2_A DATA FIRST_RESID 1 DATA SEQUENCE GNDYEDRYYR ENMYRYPNQV YYRPVC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.933 3.960 -0.045 0.000 0.244 1 G C 0.000 174.843 174.900 -0.095 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 2 N N 1.829 120.420 118.700 -0.181 0.000 2.554 2 N HA -0.015 4.678 4.740 -0.079 0.000 0.271 2 N C -1.092 174.273 175.510 -0.242 0.000 1.081 2 N CA -0.896 52.012 53.050 -0.235 0.000 0.994 2 N CB 2.011 40.191 38.487 -0.511 0.000 1.641 2 N HN -0.428 7.840 8.380 -0.186 0.000 0.511 3 D N 1.322 121.684 120.400 -0.063 0.000 2.384 3 D HA -0.255 4.374 4.640 -0.018 0.000 0.222 3 D C 0.932 177.261 176.300 0.048 0.000 0.976 3 D CA 2.411 56.409 54.000 -0.004 0.000 0.915 3 D CB 0.196 41.016 40.800 0.034 0.000 0.896 3 D HN 0.601 8.965 8.370 -0.010 0.000 0.523 4 Y N -4.386 115.949 120.300 0.057 0.000 2.347 4 Y HA 0.050 4.634 4.550 0.057 0.000 0.294 4 Y C 0.778 176.759 175.900 0.135 0.000 1.117 4 Y CA 1.646 59.786 58.100 0.067 0.000 1.184 4 Y CB -0.438 38.044 38.460 0.037 0.000 1.047 4 Y HN -0.285 7.816 8.280 -0.116 0.110 0.546 5 E N 0.572 120.508 120.200 -0.439 0.000 2.122 5 E HA -0.249 4.223 4.350 0.204 0.000 0.190 5 E C 2.023 178.724 176.600 0.169 0.000 0.977 5 E CA 2.373 58.707 56.400 -0.109 0.000 0.820 5 E CB 0.235 29.688 29.700 -0.412 0.000 0.770 5 E HN -0.524 7.180 8.360 -0.918 0.105 0.462 6 D N 0.175 120.570 120.400 -0.009 0.000 2.087 6 D HA -0.226 4.459 4.640 0.075 0.000 0.192 6 D C 2.557 178.903 176.300 0.076 0.000 0.993 6 D CA 3.695 57.722 54.000 0.045 0.000 0.828 6 D CB 0.011 40.805 40.800 -0.010 0.000 0.968 6 D HN 0.647 8.803 8.370 -0.164 0.116 0.448 7 R N -1.843 118.691 120.500 0.057 0.000 2.189 7 R HA -0.228 4.101 4.340 -0.017 0.000 0.218 7 R C 2.229 178.538 176.300 0.016 0.000 1.074 7 R CA 1.521 57.636 56.100 0.025 0.000 0.991 7 R CB -0.353 29.969 30.300 0.037 0.000 0.883 7 R HN 0.282 8.409 8.270 0.054 0.175 0.457 8 Y N 1.185 121.500 120.300 0.025 0.000 2.097 8 Y HA -0.374 4.101 4.550 -0.028 0.059 0.282 8 Y C 0.097 175.978 175.900 -0.032 0.000 1.152 8 Y CA 2.786 60.892 58.100 0.010 0.000 1.136 8 Y CB -1.044 37.462 38.460 0.077 0.000 0.975 8 Y HN -0.677 7.633 8.280 0.237 0.112 0.498 9 Y N -1.584 118.294 120.300 -0.703 0.000 2.286 9 Y HA -0.184 3.267 4.550 -1.831 0.000 0.293 9 Y C 2.016 177.660 175.900 -0.426 0.000 1.124 9 Y CA 1.888 59.407 58.100 -0.969 0.000 1.178 9 Y CB 0.797 38.987 38.460 -0.450 0.000 1.010 9 Y HN 0.297 8.442 8.280 0.093 0.191 0.536 10 R N -0.261 120.057 120.500 -0.302 0.000 2.200 10 R HA -0.378 3.766 4.340 -0.327 0.000 0.234 10 R C 1.774 177.835 176.300 -0.398 0.000 1.127 10 R CA 1.737 57.662 56.100 -0.292 0.000 0.989 10 R CB -0.967 29.269 30.300 -0.107 0.000 0.869 10 R HN 0.761 8.771 8.270 -0.094 0.204 0.459 11 E N -0.443 119.515 120.200 -0.404 0.000 2.533 11 E HA -0.225 3.981 4.350 -0.240 0.000 0.201 11 E C 1.604 178.024 176.600 -0.302 0.000 1.097 11 E CA 1.146 57.338 56.400 -0.346 0.000 0.887 11 E CB -0.812 28.663 29.700 -0.376 0.000 0.855 11 E HN -0.048 7.889 8.360 -0.405 0.180 0.540 12 N N 0.316 118.705 118.700 -0.519 0.000 2.519 12 N HA -0.255 4.487 4.740 0.003 0.000 0.186 12 N C 1.700 177.216 175.510 0.009 0.000 1.062 12 N CA 2.482 55.374 53.050 -0.264 0.000 0.910 12 N CB -0.028 38.048 38.487 -0.686 0.000 0.958 12 N HN 0.593 8.267 8.380 -0.755 0.253 0.445 13 M N -1.422 117.931 119.600 -0.412 0.000 2.460 13 M HA -0.364 3.264 4.480 -1.419 0.000 0.263 13 M C 0.902 177.218 176.300 0.027 0.000 1.071 13 M CA 2.868 57.836 55.300 -0.554 0.000 1.096 13 M CB -0.040 32.263 32.600 -0.495 0.000 1.408 13 M HN -0.638 7.331 8.290 -0.397 0.083 0.463 14 Y N -5.743 114.515 120.300 -0.069 0.000 2.561 14 Y HA -0.094 4.528 4.550 -0.001 -0.072 0.291 14 Y C 0.099 176.096 175.900 0.162 0.000 1.141 14 Y CA -0.277 57.850 58.100 0.044 0.000 1.303 14 Y CB -0.379 38.121 38.460 0.067 0.000 1.015 14 Y HN 0.101 8.359 8.280 0.311 0.208 0.547 15 R N -2.035 118.540 120.500 0.125 0.000 2.254 15 R HA -0.041 4.053 4.340 -0.410 0.000 0.195 15 R C -0.378 175.980 176.300 0.096 0.000 0.957 15 R CA 0.940 57.026 56.100 -0.024 0.000 1.024 15 R CB 1.113 31.538 30.300 0.207 0.000 0.952 15 R HN -0.227 8.159 8.270 0.470 0.165 0.484 16 Y N -0.987 119.268 120.300 -0.075 0.000 2.786 16 Y HA -0.061 4.465 4.550 -0.040 0.000 0.466 16 Y C -1.800 174.061 175.900 -0.066 0.000 1.433 16 Y CA -2.026 56.040 58.100 -0.056 0.000 1.983 16 Y CB -1.890 36.539 38.460 -0.052 0.000 1.771 16 Y HN -0.758 7.754 8.280 0.611 0.135 0.667 17 P HA 0.000 4.423 4.420 0.006 0.000 0.252 17 P C -1.966 175.288 177.300 -0.077 0.000 1.727 17 P CA -0.099 63.008 63.100 0.011 0.000 1.134 17 P CB -1.949 29.759 31.700 0.013 0.000 1.876 18 N N 4.011 122.623 118.700 -0.146 0.000 2.452 18 N HA -0.135 4.385 4.740 -0.367 0.000 0.266 18 N C 1.646 176.870 175.510 -0.477 0.000 1.209 18 N CA -0.686 52.111 53.050 -0.422 0.000 0.929 18 N CB 0.080 38.158 38.487 -0.682 0.000 1.063 18 N HN 0.002 8.300 8.380 -0.069 0.041 0.472 19 Q N 4.631 124.178 119.800 -0.422 0.000 2.587 19 Q HA -0.315 3.901 4.340 -0.206 0.000 0.220 19 Q C -1.037 174.776 176.000 -0.311 0.000 0.984 19 Q CA 2.491 58.113 55.803 -0.301 0.000 0.926 19 Q CB -1.625 26.951 28.738 -0.269 0.000 0.939 19 Q HN 0.724 8.764 8.270 -0.383 0.000 0.527 20 V N -6.426 113.218 119.914 -0.449 0.000 3.304 20 V HA -0.088 3.705 4.120 -0.545 0.000 0.254 20 V C -0.446 174.883 176.094 -1.276 0.000 1.811 20 V CA 0.704 62.638 62.300 -0.611 0.000 1.006 20 V CB 0.231 31.863 31.823 -0.320 0.000 0.948 20 V HN 0.146 7.838 8.190 -0.527 0.182 0.346 21 Y N -0.242 119.593 120.300 -0.774 0.000 2.651 21 Y HA -0.134 4.176 4.550 -0.434 -0.021 0.296 21 Y C 1.023 176.758 175.900 -0.275 0.000 1.150 21 Y CA 0.110 57.894 58.100 -0.526 0.000 1.348 21 Y CB -1.203 37.140 38.460 -0.195 0.000 0.983 21 Y HN -0.728 7.206 8.280 -0.448 0.077 0.555 22 Y N -5.696 114.673 120.300 0.115 0.000 4.317 22 Y HA -0.464 4.101 4.550 0.025 0.000 0.212 22 Y C 0.025 175.952 175.900 0.045 0.000 1.080 22 Y CA 1.378 59.508 58.100 0.051 0.000 1.735 22 Y CB -3.348 35.136 38.460 0.040 0.000 1.567 22 Y HN -0.111 7.779 8.280 -0.515 0.081 0.619 23 R N -5.204 115.410 120.500 0.190 0.000 1.568 23 R HA -0.381 4.142 4.340 0.086 -0.132 0.105 23 R C -1.655 174.718 176.300 0.122 0.000 0.913 23 R CA 2.459 58.632 56.100 0.122 0.000 1.926 23 R CB -2.351 27.981 30.300 0.054 0.000 0.534 23 R HN -0.153 8.120 8.270 0.155 0.089 0.695 24 P HA -0.119 4.312 4.420 0.018 0.000 0.219 24 P C 0.022 177.321 177.300 -0.001 0.000 1.146 24 P CA 1.231 64.379 63.100 0.080 0.000 0.808 24 P CB 0.360 32.125 31.700 0.109 0.000 0.779 25 V N -4.628 115.299 119.914 0.022 0.000 3.774 25 V HA -0.487 3.339 4.120 -0.490 0.000 0.216 25 V C -1.268 174.733 176.094 -0.155 0.000 0.441 25 V CA 0.609 62.648 62.300 -0.434 0.000 0.985 25 V CB -0.380 30.799 31.823 -1.075 0.000 1.085 25 V HN -0.009 8.181 8.190 0.270 0.162 1.240 26 C N 0.000 119.350 119.300 0.084 0.000 2.653 26 C HA 0.000 4.494 4.460 0.056 0.000 0.325 26 C CA 0.000 59.056 59.018 0.063 0.000 1.963 26 C CB 0.000 27.737 27.740 -0.005 0.000 2.134 26 C HN 0.000 8.305 8.230 0.206 0.049 0.568