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 1gje_1_A DATA FIRST_RESID 1 DATA SEQUENCE cRAGPLQWLc EKYFG 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 c HA 0.000 4.587 4.570 0.028 0.000 0.325 1 c C 0.000 174.103 174.090 0.022 0.000 1.270 1 c CA 0.000 56.344 56.329 0.025 0.000 1.963 1 c CB 0.000 42.527 42.510 0.029 0.000 2.134 2 R N 2.365 122.878 120.500 0.022 0.000 2.698 2 R HA -0.017 4.336 4.340 0.020 0.000 0.266 2 R C 0.397 176.711 176.300 0.024 0.000 1.026 2 R CA -0.242 55.871 56.100 0.021 0.000 1.102 2 R CB 0.495 30.806 30.300 0.019 0.000 0.978 2 R HN 0.272 8.556 8.270 0.024 0.000 0.436 3 A N 4.210 127.047 122.820 0.028 0.000 3.063 3 A HA 0.039 4.484 4.320 0.042 -0.101 0.263 3 A C -0.409 177.200 177.584 0.040 0.000 1.736 3 A CA -0.484 51.575 52.037 0.037 0.000 1.408 3 A CB -1.402 17.620 19.000 0.036 0.000 1.108 3 A HN 0.387 8.552 8.150 0.025 0.000 0.621 4 G N 1.062 109.884 108.800 0.037 0.000 2.535 4 G HA2 0.286 4.269 3.960 0.038 0.000 0.282 4 G HA3 0.286 4.263 3.960 0.029 0.000 0.282 4 G C -0.378 174.561 174.900 0.065 0.000 1.350 4 G CA -1.487 43.636 45.100 0.040 0.000 1.039 4 G HN -0.462 7.782 8.290 0.028 0.063 0.509 5 P HA -0.140 4.361 4.420 0.136 0.000 0.218 5 P C -0.499 176.899 177.300 0.163 0.000 1.149 5 P CA 1.490 64.661 63.100 0.119 0.000 0.817 5 P CB 0.338 32.097 31.700 0.097 0.000 0.785 6 L N -2.329 118.908 121.223 0.023 0.000 3.001 6 L HA 0.270 4.376 4.340 -0.390 0.000 0.234 6 L C 1.106 177.822 176.870 -0.256 0.000 1.321 6 L CA -0.959 53.749 54.840 -0.219 0.000 1.138 6 L CB -1.938 39.993 42.059 -0.214 0.000 1.503 6 L HN -0.379 7.844 8.230 0.015 0.016 0.487 7 Q N 2.330 122.101 119.800 -0.049 0.000 2.002 7 Q HA -0.307 4.019 4.340 -0.025 0.000 0.204 7 Q C 1.460 177.428 176.000 -0.053 0.000 0.988 7 Q CA 3.774 59.574 55.803 -0.006 0.000 0.843 7 Q CB 0.322 29.116 28.738 0.093 0.000 0.908 7 Q HN -0.311 7.925 8.270 0.085 0.085 0.420 8 W N -3.281 118.012 121.300 -0.012 0.000 2.318 8 W HA -0.314 4.335 4.660 -0.019 0.000 0.313 8 W C 1.507 178.009 176.519 -0.027 0.000 1.221 8 W CA 1.993 59.328 57.345 -0.017 0.000 1.266 8 W CB -1.606 27.850 29.460 -0.007 0.000 1.150 8 W HN 0.151 8.568 8.180 0.394 0.000 0.496 9 L N -0.097 120.374 121.223 -1.254 0.000 2.027 9 L HA -0.397 3.377 4.340 -0.943 0.000 0.206 9 L C 1.837 178.211 176.870 -0.826 0.000 1.074 9 L CA 2.809 56.883 54.840 -1.277 0.000 0.745 9 L CB -0.138 40.879 42.059 -1.735 0.000 0.898 9 L HN -0.693 6.342 8.230 -1.980 0.007 0.433 10 c N -0.928 117.319 118.600 -0.589 0.000 2.413 10 c HA -0.419 3.943 4.570 -0.346 0.000 0.276 10 c C 1.853 175.849 174.090 -0.157 0.000 1.236 10 c CA 2.778 58.936 56.329 -0.285 0.000 1.735 10 c CB -1.708 40.773 42.510 -0.048 0.000 2.031 10 c HN 0.257 8.055 8.230 -0.539 0.109 0.474 11 E N -0.578 119.554 120.200 -0.114 0.000 2.046 11 E HA -0.197 4.168 4.350 -0.014 -0.023 0.190 11 E C 1.266 177.828 176.600 -0.064 0.000 0.982 11 E CA 2.167 58.541 56.400 -0.045 0.000 0.800 11 E CB -0.138 29.557 29.700 -0.008 0.000 0.756 11 E HN -0.147 8.135 8.360 -0.129 0.000 0.449 12 K N -1.894 118.449 120.400 -0.095 0.000 2.025 12 K HA -0.273 3.975 4.320 -0.121 0.000 0.207 12 K C 2.070 178.522 176.600 -0.245 0.000 1.049 12 K CA 2.372 58.567 56.287 -0.154 0.000 0.933 12 K CB 0.217 32.638 32.500 -0.131 0.000 0.714 12 K HN -0.136 8.059 8.250 -0.091 0.000 0.438 13 Y N -4.918 115.202 120.300 -0.301 0.000 2.284 13 Y HA -0.064 4.424 4.550 -0.104 0.000 0.293 13 Y C 2.148 178.019 175.900 -0.049 0.000 1.140 13 Y CA 2.382 60.328 58.100 -0.256 0.000 1.153 13 Y CB 1.216 39.364 38.460 -0.520 0.000 1.114 13 Y HN -0.306 7.894 8.280 -0.133 0.000 0.521 14 F N -0.610 119.402 119.950 0.104 0.000 2.843 14 F HA -0.008 4.541 4.527 0.036 0.000 0.290 14 F C 0.468 176.275 175.800 0.012 0.000 1.221 14 F CA -1.927 56.092 58.000 0.031 0.000 1.413 14 F CB -2.313 36.678 39.000 -0.016 0.000 1.019 14 F HN -0.653 7.364 8.300 -0.472 0.000 0.512 15 G N 0.000 108.882 108.800 0.137 0.000 5.446 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 4.008 3.960 0.080 0.000 0.244 15 G CA 0.000 45.145 45.100 0.075 0.000 0.502 15 G HN 0.000 8.262 8.290 0.117 0.098 0.925