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 3hk3_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLKG 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.323 110.132 108.800 0.014 0.000 2.155 2 G HA2 -0.181 3.778 3.960 -0.003 0.000 0.257 2 G HA3 -0.181 3.778 3.960 -0.003 0.000 0.257 2 G C -0.425 174.488 174.900 0.022 0.000 0.983 2 G CA 0.720 45.829 45.100 0.014 0.000 0.676 2 G HN 1.397 9.687 8.290 -0.000 0.000 0.528 3 L N 0.257 121.498 121.223 0.029 0.000 2.319 3 L HA 0.545 4.883 4.340 -0.003 0.000 0.281 3 L C 0.687 177.592 176.870 0.057 0.000 1.005 3 L CA -0.944 53.920 54.840 0.041 0.000 0.828 3 L CB 1.556 43.634 42.059 0.032 0.000 1.227 3 L HN 0.060 8.290 8.230 -0.000 0.000 0.415 4 R N 3.790 124.345 120.500 0.092 0.000 2.265 4 R HA 0.219 4.557 4.340 -0.003 0.000 0.314 4 R C -1.655 174.708 176.300 0.105 0.000 1.053 4 R CA -1.623 54.556 56.100 0.131 0.000 0.931 4 R CB 0.962 31.409 30.300 0.245 0.000 1.024 4 R HN 0.299 8.569 8.270 -0.000 0.000 0.457 5 P HA -0.185 4.235 4.420 -0.000 0.000 0.216 5 P C 0.568 177.846 177.300 -0.037 0.000 1.150 5 P CA 1.427 64.535 63.100 0.013 0.000 0.843 5 P CB 0.232 31.935 31.700 0.006 0.000 0.787 6 L N -4.393 116.786 121.223 -0.073 0.000 2.592 6 L HA 0.147 4.486 4.340 -0.003 0.000 0.227 6 L C 1.148 177.606 176.870 -0.687 0.000 1.127 6 L CA 0.299 54.932 54.840 -0.344 0.000 0.884 6 L CB -0.199 41.612 42.059 -0.413 0.000 1.065 6 L HN -0.041 8.189 8.230 -0.000 0.000 0.457 7 F N -0.766 119.184 119.950 -0.000 0.000 1.948 7 F HA 0.141 4.668 4.527 -0.000 0.000 0.221 7 F C 2.091 177.891 175.800 -0.000 0.000 1.234 7 F CA -0.329 57.671 58.000 -0.000 0.000 1.301 7 F CB -0.246 38.754 39.000 -0.000 0.000 1.848 7 F HN -0.308 7.992 8.300 -0.000 0.000 0.260 8 E N 1.122 121.449 120.200 0.211 0.000 2.097 8 E HA -0.189 4.159 4.350 -0.003 0.000 0.196 8 E C 1.637 178.273 176.600 0.061 0.000 1.000 8 E CA 1.654 58.119 56.400 0.108 0.000 0.804 8 E CB -0.284 29.465 29.700 0.081 0.000 0.740 8 E HN 0.283 8.643 8.360 -0.000 0.000 0.454 9 K N 0.099 120.527 120.400 0.047 0.000 2.439 9 K HA -0.012 4.306 4.320 -0.003 0.000 0.197 9 K C 1.023 177.623 176.600 -0.000 0.000 1.041 9 K CA 0.726 57.023 56.287 0.018 0.000 0.970 9 K CB 0.152 32.659 32.500 0.011 0.000 0.773 9 K HN 0.002 8.252 8.250 -0.000 0.000 0.479 10 K N 0.108 120.502 120.400 -0.011 0.000 2.414 10 K HA 0.151 4.469 4.320 -0.003 0.000 0.204 10 K C -0.293 176.301 176.600 -0.011 0.000 1.026 10 K CA -0.015 56.254 56.287 -0.030 0.000 1.108 10 K CB 0.974 33.427 32.500 -0.079 0.000 0.855 10 K HN -0.128 8.122 8.250 -0.000 0.000 0.517 11 S N 1.227 116.937 115.700 0.016 0.000 3.614 11 S HA -0.148 4.320 4.470 -0.003 0.000 0.360 11 S C -0.347 174.277 174.600 0.040 0.000 1.023 11 S CA 0.528 58.745 58.200 0.029 0.000 1.114 11 S CB -0.829 62.381 63.200 0.017 0.000 0.907 11 S HN 0.179 8.489 8.310 -0.000 0.000 0.470 12 L N 0.701 121.961 121.223 0.062 0.000 2.330 12 L HA 0.663 5.002 4.340 -0.003 0.000 0.271 12 L C 0.624 177.647 176.870 0.256 0.000 1.013 12 L CA -0.213 54.689 54.840 0.103 0.000 0.816 12 L CB 1.334 43.390 42.059 -0.005 0.000 1.287 12 L HN 0.111 8.341 8.230 -0.000 0.000 0.435 13 K N 0.140 120.690 120.400 0.251 0.000 2.307 13 K HA 0.924 5.243 4.320 -0.003 0.000 0.239 13 K C -0.474 176.271 176.600 0.242 0.000 1.083 13 K CA -0.737 55.677 56.287 0.211 0.000 0.913 13 K CB 2.021 34.574 32.500 0.088 0.000 1.322 13 K HN 0.756 9.006 8.250 -0.000 0.000 0.514 14 G N 0.000 108.799 108.800 -0.002 0.000 5.446 14 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 14 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 14 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 14 G HN 0.000 8.290 8.290 -0.000 0.000 0.925