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 1gea_12_A DATA FIRST_RESID 1 DATA SEQUENCE HSDGIFTDSY SRYRKQMAVK 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 H HA 0.000 4.525 4.556 -0.052 0.000 0.296 1 H C 0.000 175.292 175.328 -0.060 0.000 0.993 1 H CA 0.000 56.004 56.048 -0.074 0.000 1.023 1 H CB 0.000 29.680 29.762 -0.136 0.000 1.292 2 S N 2.155 117.595 115.700 -0.433 0.000 2.587 2 S HA 0.137 4.506 4.470 -0.238 -0.042 0.269 2 S C -2.115 172.298 174.600 -0.312 0.000 1.154 2 S CA 0.137 58.168 58.200 -0.282 0.000 0.824 2 S CB 2.967 66.143 63.200 -0.039 0.000 1.118 2 S HN 0.188 8.256 8.310 -0.404 0.000 0.462 3 D N 0.654 120.964 120.400 -0.150 0.000 3.171 3 D HA 0.051 4.640 4.640 -0.085 0.000 0.240 3 D C -0.123 176.134 176.300 -0.072 0.000 1.432 3 D CA 0.659 54.592 54.000 -0.112 0.000 0.892 3 D CB 0.672 41.383 40.800 -0.150 0.000 1.499 3 D HN 0.114 8.340 8.370 -0.046 0.117 0.597 4 G N 2.044 110.810 108.800 -0.057 0.000 2.595 4 G HA2 -0.416 3.506 3.960 -0.062 0.000 0.297 4 G HA3 -0.416 3.473 3.960 -0.117 0.000 0.297 4 G C 0.331 175.155 174.900 -0.125 0.000 1.181 4 G CA 0.657 45.707 45.100 -0.084 0.000 0.963 4 G HN 0.191 8.460 8.290 -0.035 0.000 0.541 5 I N 3.192 123.616 120.570 -0.242 0.000 2.358 5 I HA -0.314 3.540 4.170 -0.527 0.000 0.257 5 I C -0.496 174.795 176.117 -1.376 0.000 1.123 5 I CA 1.923 62.827 61.300 -0.660 0.000 1.393 5 I CB 0.253 38.008 38.000 -0.408 0.000 1.073 5 I HN -0.003 8.094 8.210 -0.189 0.000 0.437 6 F N -0.280 119.320 119.950 -0.583 0.000 2.344 6 F HA 0.264 4.456 4.527 -0.558 0.000 0.344 6 F C -1.412 174.293 175.800 -0.159 0.000 1.140 6 F CA -1.014 56.730 58.000 -0.426 0.000 1.256 6 F CB -0.466 38.339 39.000 -0.324 0.000 1.573 6 F HN -0.840 7.217 8.300 -0.160 0.146 0.547 7 T N 0.979 115.633 114.554 0.166 0.000 2.644 7 T HA 0.026 4.476 4.350 0.167 0.000 0.266 7 T C -1.154 173.708 174.700 0.270 0.000 1.726 7 T CA 0.173 62.395 62.100 0.203 0.000 0.981 7 T CB 0.364 69.299 68.868 0.112 0.000 2.082 7 T HN -0.623 7.768 8.240 0.252 0.000 0.412 8 D N -0.705 119.789 120.400 0.157 0.000 2.735 8 D HA 0.168 4.844 4.640 0.061 0.000 0.267 8 D C 1.525 177.854 176.300 0.048 0.000 1.081 8 D CA 1.968 56.017 54.000 0.080 0.000 0.980 8 D CB 0.642 41.469 40.800 0.045 0.000 1.129 8 D HN 0.280 8.720 8.370 0.117 0.000 0.459 9 S N 1.353 117.088 115.700 0.058 0.000 2.401 9 S HA -0.514 3.977 4.470 0.034 0.000 0.236 9 S C 1.673 176.317 174.600 0.074 0.000 1.058 9 S CA 3.355 61.582 58.200 0.045 0.000 1.151 9 S CB -0.543 62.668 63.200 0.019 0.000 1.049 9 S HN 0.312 8.657 8.310 0.058 0.000 0.432 10 Y N 0.595 120.877 120.300 -0.030 0.000 2.062 10 Y HA -0.534 4.041 4.550 0.042 0.000 0.276 10 Y C 1.312 177.346 175.900 0.225 0.000 1.189 10 Y CA 2.789 60.933 58.100 0.073 0.000 1.130 10 Y CB -0.759 37.656 38.460 -0.075 0.000 0.959 10 Y HN 0.056 8.448 8.280 0.187 0.000 0.499 11 S N -0.718 114.319 115.700 -1.106 0.000 2.368 11 S HA -0.494 3.072 4.470 -1.506 0.000 0.226 11 S C 1.863 176.224 174.600 -0.399 0.000 1.044 11 S CA 3.033 60.633 58.200 -1.000 0.000 1.062 11 S CB -0.271 62.629 63.200 -0.501 0.000 0.931 11 S HN -0.211 7.702 8.310 -0.564 0.058 0.440 12 R N -2.180 118.207 120.500 -0.187 0.000 2.189 12 R HA -0.227 4.049 4.340 -0.107 0.000 0.218 12 R C 2.199 178.483 176.300 -0.027 0.000 1.074 12 R CA 2.281 58.330 56.100 -0.085 0.000 0.991 12 R CB -0.282 29.998 30.300 -0.032 0.000 0.883 12 R HN -0.273 7.838 8.270 -0.152 0.068 0.457 13 Y N -0.115 120.097 120.300 -0.146 0.000 2.466 13 Y HA 0.038 4.554 4.550 -0.057 0.000 0.272 13 Y C -0.312 175.537 175.900 -0.085 0.000 1.169 13 Y CA 0.677 58.731 58.100 -0.077 0.000 1.285 13 Y CB 0.042 38.492 38.460 -0.017 0.000 1.078 13 Y HN 0.481 8.550 8.280 0.109 0.276 0.523 14 R N 0.463 120.821 120.500 -0.236 0.000 2.015 14 R HA -0.075 3.997 4.340 -0.447 0.000 0.212 14 R C 1.699 177.853 176.300 -0.244 0.000 1.304 14 R CA 1.993 57.916 56.100 -0.295 0.000 1.040 14 R CB 0.586 30.758 30.300 -0.213 0.000 0.915 14 R HN 0.125 8.092 8.270 -0.173 0.199 0.465 15 K N -0.280 120.008 120.400 -0.187 0.000 2.077 15 K HA -0.404 3.846 4.320 -0.116 0.000 0.213 15 K C 2.494 179.014 176.600 -0.134 0.000 1.051 15 K CA 3.423 59.628 56.287 -0.135 0.000 0.929 15 K CB -0.728 31.705 32.500 -0.112 0.000 0.715 15 K HN -0.486 7.642 8.250 -0.204 0.000 0.451 16 Q N -1.702 118.011 119.800 -0.145 0.000 2.118 16 Q HA -0.402 3.883 4.340 -0.093 0.000 0.211 16 Q C 2.267 178.182 176.000 -0.141 0.000 0.998 16 Q CA 2.605 58.332 55.803 -0.126 0.000 0.872 16 Q CB -0.761 27.902 28.738 -0.124 0.000 0.925 16 Q HN -0.410 7.769 8.270 -0.150 0.000 0.414 17 M N -1.058 118.419 119.600 -0.204 0.000 2.800 17 M HA -0.556 3.823 4.480 -0.168 0.000 0.271 17 M C 2.311 178.543 176.300 -0.113 0.000 1.059 17 M CA 3.640 58.833 55.300 -0.179 0.000 1.071 17 M CB -0.777 31.689 32.600 -0.223 0.000 1.227 17 M HN -0.082 7.953 8.290 -0.276 0.090 0.505 18 A N -1.724 121.036 122.820 -0.101 0.000 1.881 18 A HA -0.323 3.961 4.320 -0.060 0.000 0.219 18 A C 1.938 179.486 177.584 -0.060 0.000 1.215 18 A CA 2.762 54.758 52.037 -0.069 0.000 0.648 18 A CB -0.787 18.175 19.000 -0.062 0.000 0.832 18 A HN -0.365 7.715 8.150 -0.116 0.000 0.455 19 V N -0.532 119.344 119.914 -0.064 0.000 2.252 19 V HA -0.467 3.626 4.120 -0.044 0.000 0.255 19 V C 1.520 177.586 176.094 -0.047 0.000 1.071 19 V CA 2.641 64.910 62.300 -0.052 0.000 1.050 19 V CB 0.293 32.083 31.823 -0.056 0.000 0.654 19 V HN -0.395 7.750 8.190 -0.075 0.000 0.448 20 K N 0.000 120.368 120.400 -0.054 0.000 0.000 20 K HA 0.000 4.298 4.320 -0.036 0.000 0.000 20 K CA 0.000 56.261 56.287 -0.044 0.000 0.000 20 K CB 0.000 32.471 32.500 -0.048 0.000 0.000 20 K HN 0.000 8.146 8.250 -0.067 0.064 0.000