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 3ghe_1_P DATA FIRST_RESID 304 DATA SEQUENCE RKRIHIXXGP GRAFYAT 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 0.000 176.339 176.300 0.065 0.000 0.893 304 R CA 0.000 56.127 56.100 0.045 0.000 0.921 304 R CB 0.000 30.321 30.300 0.035 0.000 0.687 305 K N 3.992 124.443 120.400 0.085 0.000 2.258 305 K HA 0.321 4.641 4.320 0.000 0.000 0.284 305 K C -0.721 175.958 176.600 0.131 0.000 1.051 305 K CA -0.410 55.959 56.287 0.137 0.000 0.923 305 K CB 0.729 33.321 32.500 0.153 0.000 1.046 305 K HN 0.450 nan 8.250 nan 0.000 0.474 306 R N 4.702 125.299 120.500 0.162 0.000 2.295 306 R HA 0.391 4.731 4.340 0.000 0.000 0.324 306 R C -0.589 175.833 176.300 0.202 0.000 0.968 306 R CA -0.455 55.738 56.100 0.155 0.000 0.837 306 R CB 1.036 31.425 30.300 0.150 0.000 1.133 306 R HN 0.510 nan 8.270 nan 0.000 0.450 307 I N 2.573 123.218 120.570 0.126 0.000 2.354 307 I HA 0.187 4.357 4.170 0.000 0.000 0.286 307 I C -0.461 175.648 176.117 -0.014 0.000 1.007 307 I CA -0.666 60.683 61.300 0.081 0.000 1.167 307 I CB 1.236 39.255 38.000 0.032 0.000 1.320 307 I HN 0.575 nan 8.210 nan 0.000 0.458 308 H N 7.104 126.020 119.070 -0.257 0.000 2.638 308 H HA 0.650 5.206 4.556 0.000 0.000 0.303 308 H C -0.903 174.155 175.328 -0.450 0.000 1.034 308 H CA -0.227 55.546 56.048 -0.458 0.000 1.225 308 H CB 0.761 29.939 29.762 -0.972 0.000 1.394 308 H HN 0.480 nan 8.280 nan 0.000 0.477 313 P HA 0.318 nan 4.420 nan 0.000 0.261 313 P C 1.098 178.416 177.300 0.031 0.000 1.183 313 P CA 1.955 65.060 63.100 0.008 0.000 0.761 313 P CB 0.924 32.628 31.700 0.007 0.000 0.785 314 G N 1.729 110.548 108.800 0.032 0.000 2.212 314 G HA2 -0.234 3.726 3.960 0.000 0.000 0.266 314 G HA3 -0.234 3.726 3.960 0.000 0.000 0.266 314 G C 0.089 175.031 174.900 0.070 0.000 0.978 314 G CA 0.240 45.368 45.100 0.046 0.000 0.632 314 G HN 0.839 nan 8.290 nan 0.000 0.537 315 R N -0.492 120.057 120.500 0.081 0.000 2.604 315 R HA 0.828 5.168 4.340 0.000 0.000 0.270 315 R C -1.155 175.195 176.300 0.084 0.000 1.052 315 R CA -0.179 55.996 56.100 0.125 0.000 0.902 315 R CB 0.962 31.377 30.300 0.191 0.000 1.233 315 R HN 1.586 nan 8.270 nan 0.000 0.455 316 A N 2.897 125.777 122.820 0.099 0.000 2.488 316 A HA 0.804 5.124 4.320 0.000 0.000 0.295 316 A C -1.525 176.142 177.584 0.138 0.000 1.045 316 A CA -0.606 51.434 52.037 0.004 0.000 0.703 316 A CB 1.003 20.015 19.000 0.020 0.000 1.271 316 A HN 0.917 nan 8.150 nan 0.000 0.400 317 F N -0.375 119.676 119.950 0.169 0.000 2.807 317 F HA 0.718 5.245 4.527 0.000 0.000 0.316 317 F C -1.744 174.221 175.800 0.276 0.000 1.162 317 F CA -1.644 56.474 58.000 0.197 0.000 0.910 317 F CB 0.827 39.889 39.000 0.103 0.000 1.314 317 F HN 0.897 nan 8.300 nan 0.000 0.454 318 Y N 0.750 121.302 120.300 0.421 0.000 2.349 318 Y HA 0.905 5.455 4.550 0.000 0.000 0.324 318 Y C -0.683 175.367 175.900 0.251 0.000 1.005 318 Y CA -2.323 55.947 58.100 0.284 0.000 1.240 318 Y CB 0.710 39.252 38.460 0.136 0.000 1.117 318 Y HN 1.042 nan 8.280 nan 0.000 0.463 319 A N 3.462 126.404 122.820 0.203 0.000 2.440 319 A HA 0.427 4.747 4.320 0.000 0.000 0.251 319 A C 0.864 178.407 177.584 -0.070 0.000 1.089 319 A CA 0.262 52.294 52.037 -0.009 0.000 0.779 319 A CB 0.108 19.156 19.000 0.079 0.000 1.022 319 A HN 0.961 nan 8.150 nan 0.000 0.492 320 T N 0.000 114.464 114.554 -0.149 0.000 0.000 320 T HA 0.000 4.350 4.350 0.000 0.000 0.000 320 T CA 0.000 62.040 62.100 -0.100 0.000 0.000 320 T CB 0.000 68.804 68.868 -0.107 0.000 0.000 320 T HN 0.000 nan 8.240 nan 0.000 0.000