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 3go1_1_P DATA FIRST_RESID 304 DATA SEQUENCE RKRIHIXXGP GRAFYT 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 304 R HA 0.000 nan 4.340 nan 0.000 0.208 304 R C 0.000 176.338 176.300 0.064 0.000 0.893 304 R CA 0.000 56.134 56.100 0.056 0.000 0.921 304 R CB 0.000 30.324 30.300 0.040 0.000 0.687 305 K N 1.666 122.116 120.400 0.084 0.000 2.435 305 K HA 0.459 4.779 4.320 -0.000 0.000 0.251 305 K C -1.199 175.463 176.600 0.103 0.000 0.954 305 K CA -1.163 55.169 56.287 0.075 0.000 0.820 305 K CB 2.632 35.160 32.500 0.047 0.000 1.292 305 K HN 0.166 nan 8.250 nan 0.000 0.436 306 R N 2.413 122.963 120.500 0.083 0.000 2.297 306 R HA 0.439 4.778 4.340 -0.000 0.000 0.308 306 R C 0.131 176.430 176.300 -0.002 0.000 1.029 306 R CA -0.631 55.519 56.100 0.083 0.000 0.929 306 R CB 0.033 30.390 30.300 0.096 0.000 1.046 306 R HN 0.575 nan 8.270 nan 0.000 0.461 307 I N -1.497 119.002 120.570 -0.118 0.000 2.924 307 I HA 0.366 4.535 4.170 -0.000 0.000 0.316 307 I C -0.190 175.865 176.117 -0.103 0.000 1.014 307 I CA -1.357 59.845 61.300 -0.163 0.000 1.106 307 I CB 1.092 38.886 38.000 -0.344 0.000 1.311 307 I HN 0.655 nan 8.210 nan 0.000 0.502 308 H N 2.907 121.899 119.070 -0.129 0.000 2.944 308 H HA 0.457 5.013 4.556 -0.000 0.000 0.278 308 H C -0.339 174.910 175.328 -0.132 0.000 1.083 308 H CA -0.105 55.888 56.048 -0.092 0.000 1.479 308 H CB 0.162 29.889 29.762 -0.059 0.000 1.486 308 H HN 0.528 nan 8.280 nan 0.000 0.493 313 P HA 0.150 nan 4.420 nan 0.000 0.236 313 P C 1.163 178.474 177.300 0.019 0.000 1.177 313 P CA 1.261 64.376 63.100 0.024 0.000 0.773 313 P CB 0.443 32.161 31.700 0.030 0.000 0.878 314 G N -0.278 108.516 108.800 -0.010 0.000 3.690 314 G HA2 0.160 4.120 3.960 -0.000 0.000 0.283 314 G HA3 0.160 4.120 3.960 -0.000 0.000 0.283 314 G C 0.335 175.209 174.900 -0.043 0.000 1.057 314 G CA -0.298 44.793 45.100 -0.016 0.000 0.821 314 G HN 0.133 nan 8.290 nan 0.000 0.526 315 R N 0.217 120.673 120.500 -0.073 0.000 2.480 315 R HA 0.508 4.847 4.340 -0.000 0.000 0.306 315 R C -0.353 175.788 176.300 -0.264 0.000 0.958 315 R CA -0.617 55.407 56.100 -0.128 0.000 0.861 315 R CB 2.103 32.317 30.300 -0.143 0.000 1.171 315 R HN 0.053 nan 8.270 nan 0.000 0.445 316 A N 3.548 126.229 122.820 -0.233 0.000 3.105 316 A HA 0.049 4.369 4.320 -0.000 0.000 0.272 316 A C 0.668 178.024 177.584 -0.380 0.000 1.466 316 A CA -0.271 51.556 52.037 -0.349 0.000 1.101 316 A CB -0.615 18.301 19.000 -0.141 0.000 1.065 316 A HN 0.805 nan 8.150 nan 0.000 0.643 317 F N 0.657 120.185 119.950 -0.703 0.000 2.365 317 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 317 F C 0.349 175.972 175.800 -0.295 0.000 1.090 317 F CA 0.355 58.104 58.000 -0.417 0.000 1.408 317 F CB -0.199 38.617 39.000 -0.306 0.000 1.060 317 F HN 0.554 nan 8.300 nan 0.000 0.534 318 Y N 0.522 120.805 120.300 -0.028 0.000 2.518 318 Y HA 0.496 5.046 4.550 -0.000 0.000 0.344 318 Y C 0.585 176.439 175.900 -0.078 0.000 0.982 318 Y CA -1.632 56.408 58.100 -0.099 0.000 1.234 318 Y CB -0.912 37.533 38.460 -0.025 0.000 1.114 318 Y HN -0.235 nan 8.280 nan 0.000 0.515 319 T N 0.000 114.534 114.554 -0.033 0.000 3.816 319 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 319 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 319 T CB 0.000 68.826 68.868 -0.069 0.000 0.612 319 T HN 0.000 nan 8.240 nan 0.000 0.658