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 1imw_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 4.598 4.570 0.046 0.000 0.325 1 c C 0.000 174.103 174.090 0.021 0.000 1.270 1 c CA 0.000 56.351 56.329 0.036 0.000 1.963 1 c CB 0.000 42.536 42.510 0.043 0.000 2.134 2 R N 3.291 123.802 120.500 0.017 0.000 2.345 2 R HA -0.022 4.330 4.340 0.020 0.000 0.331 2 R C -0.329 175.984 176.300 0.021 0.000 1.067 2 R CA -0.223 55.889 56.100 0.019 0.000 0.962 2 R CB 0.169 30.483 30.300 0.023 0.000 0.987 2 R HN 0.585 8.865 8.270 0.017 0.000 0.451 3 A N 6.172 129.008 122.820 0.026 0.000 3.048 3 A HA -0.077 4.261 4.320 0.029 0.000 0.264 3 A C -1.178 176.434 177.584 0.047 0.000 1.796 3 A CA 0.406 52.462 52.037 0.032 0.000 1.445 3 A CB -1.599 17.417 19.000 0.027 0.000 1.074 3 A HN 0.801 8.965 8.150 0.023 0.000 0.621 4 G N 1.559 110.399 108.800 0.066 0.000 4.166 4 G HA2 0.008 4.022 3.960 0.091 0.000 0.115 4 G HA3 0.008 4.010 3.960 0.070 0.000 0.115 4 G C -1.946 173.042 174.900 0.146 0.000 1.297 4 G CA 1.323 46.477 45.100 0.089 0.000 1.045 4 G HN 0.104 8.373 8.290 0.062 0.058 0.346 5 P HA 0.002 4.555 4.420 0.222 0.000 0.219 5 P C 0.224 177.675 177.300 0.251 0.000 1.150 5 P CA 2.058 65.271 63.100 0.189 0.000 0.814 5 P CB 0.322 32.093 31.700 0.119 0.000 0.787 6 L N -4.399 116.856 121.223 0.054 0.000 2.766 6 L HA 0.232 4.313 4.340 -0.431 0.000 0.242 6 L C 1.245 177.917 176.870 -0.330 0.000 1.136 6 L CA -0.357 54.352 54.840 -0.218 0.000 0.933 6 L CB -0.268 41.704 42.059 -0.145 0.000 1.241 6 L HN -0.564 7.695 8.230 0.048 0.000 0.522 7 Q N 1.842 121.601 119.800 -0.068 0.000 2.030 7 Q HA -0.338 3.970 4.340 -0.053 0.000 0.204 7 Q C 1.868 177.826 176.000 -0.070 0.000 0.986 7 Q CA 3.855 59.642 55.803 -0.027 0.000 0.843 7 Q CB 0.050 28.835 28.738 0.078 0.000 0.904 7 Q HN -0.394 7.807 8.270 0.069 0.111 0.420 8 W N -2.998 118.286 121.300 -0.027 0.000 2.305 8 W HA -0.347 4.297 4.660 -0.026 0.000 0.308 8 W C 1.386 177.878 176.519 -0.045 0.000 1.226 8 W CA 2.286 59.614 57.345 -0.028 0.000 1.253 8 W CB -1.678 27.774 29.460 -0.014 0.000 1.146 8 W HN 0.216 8.641 8.180 0.409 0.000 0.507 9 L N 0.304 120.770 121.223 -1.262 0.000 2.027 9 L HA -0.424 3.296 4.340 -1.033 0.000 0.206 9 L C 1.855 178.177 176.870 -0.914 0.000 1.074 9 L CA 2.979 57.012 54.840 -1.345 0.000 0.745 9 L CB 0.003 40.976 42.059 -1.810 0.000 0.898 9 L HN -0.588 6.402 8.230 -1.891 0.105 0.433 10 c N -1.862 116.299 118.600 -0.732 0.000 2.429 10 c HA -0.385 3.704 4.570 -0.803 0.000 0.277 10 c C 2.290 176.249 174.090 -0.218 0.000 1.262 10 c CA 3.315 59.369 56.329 -0.458 0.000 1.733 10 c CB -1.759 40.684 42.510 -0.112 0.000 2.010 10 c HN 0.309 8.157 8.230 -0.637 0.000 0.483 11 E N -0.233 119.879 120.200 -0.147 0.000 2.028 11 E HA -0.297 4.094 4.350 -0.021 -0.055 0.191 11 E C 1.543 178.107 176.600 -0.060 0.000 0.988 11 E CA 2.104 58.472 56.400 -0.054 0.000 0.799 11 E CB -0.362 29.331 29.700 -0.012 0.000 0.755 11 E HN -0.155 8.105 8.360 -0.168 0.000 0.447 12 K N -1.692 118.658 120.400 -0.083 0.000 2.001 12 K HA -0.290 3.978 4.320 -0.087 0.000 0.208 12 K C 2.613 179.112 176.600 -0.168 0.000 1.048 12 K CA 2.495 58.715 56.287 -0.112 0.000 0.932 12 K CB 0.105 32.554 32.500 -0.085 0.000 0.715 12 K HN -0.154 8.042 8.250 -0.090 0.000 0.437 13 Y N -4.211 115.930 120.300 -0.265 0.000 2.205 13 Y HA -0.139 4.377 4.550 -0.057 0.000 0.292 13 Y C 1.370 177.281 175.900 0.018 0.000 1.119 13 Y CA 2.583 60.575 58.100 -0.180 0.000 1.117 13 Y CB 0.821 39.072 38.460 -0.349 0.000 1.037 13 Y HN -0.289 7.952 8.280 -0.065 0.000 0.510 14 F N -3.437 116.575 119.950 0.104 0.000 2.676 14 F HA 0.035 4.584 4.527 0.037 0.000 0.300 14 F C 0.630 176.439 175.800 0.014 0.000 1.160 14 F CA -1.414 56.605 58.000 0.032 0.000 1.401 14 F CB -0.849 38.142 39.000 -0.016 0.000 1.037 14 F HN -0.780 7.270 8.300 -0.417 0.000 0.522 15 G N 0.000 108.879 108.800 0.132 0.000 5.446 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 4.007 3.960 0.079 0.000 0.244 15 G CA 0.000 45.144 45.100 0.073 0.000 0.502 15 G HN 0.000 8.254 8.290 0.100 0.096 0.925