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 1qj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 1.525 110.334 108.800 0.016 0.000 2.184 2 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.264 2 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.264 2 G C -0.322 174.592 174.900 0.024 0.000 0.975 2 G CA 0.671 45.781 45.100 0.016 0.000 0.642 2 G HN 1.394 nan 8.290 nan 0.000 0.536 3 L N 1.018 122.258 121.223 0.029 0.000 2.262 3 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 3 L C 0.895 177.799 176.870 0.057 0.000 1.035 3 L CA -0.859 54.006 54.840 0.041 0.000 0.820 3 L CB 1.168 43.246 42.059 0.032 0.000 1.204 3 L HN 0.078 nan 8.230 nan 0.000 0.424 4 R N 3.851 124.405 120.500 0.091 0.000 2.340 4 R HA 0.200 4.540 4.340 -0.000 0.000 0.300 4 R C -1.573 174.786 176.300 0.098 0.000 1.069 4 R CA -1.627 54.546 56.100 0.122 0.000 0.984 4 R CB 0.764 31.203 30.300 0.230 0.000 1.003 4 R HN 0.300 nan 8.270 nan 0.000 0.459 5 P HA -0.196 nan 4.420 nan 0.000 0.216 5 P C 0.643 177.919 177.300 -0.040 0.000 1.154 5 P CA 1.473 64.580 63.100 0.011 0.000 0.865 5 P CB 0.194 31.898 31.700 0.007 0.000 0.789 6 L N -4.401 116.778 121.223 -0.073 0.000 2.591 6 L HA 0.109 4.449 4.340 -0.000 0.000 0.228 6 L C 1.318 177.762 176.870 -0.710 0.000 1.133 6 L CA 0.416 55.046 54.840 -0.350 0.000 0.880 6 L CB -0.232 41.569 42.059 -0.430 0.000 1.033 6 L HN -0.042 nan 8.230 nan 0.000 0.450 7 F N -0.701 119.249 119.950 -0.000 0.000 2.009 7 F HA 0.129 4.656 4.527 -0.000 0.000 0.228 7 F C 2.168 177.968 175.800 -0.000 0.000 1.168 7 F CA -0.242 57.758 58.000 -0.000 0.000 1.286 7 F CB -0.250 38.750 39.000 -0.000 0.000 1.725 7 F HN -0.298 nan 8.300 nan 0.000 0.418 8 E N 1.123 121.444 120.200 0.202 0.000 2.070 8 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 8 E C 1.719 178.351 176.600 0.053 0.000 1.004 8 E CA 1.383 57.844 56.400 0.102 0.000 0.805 8 E CB -0.233 29.514 29.700 0.079 0.000 0.744 8 E HN 0.121 nan 8.360 nan 0.000 0.451 9 K N 0.414 120.838 120.400 0.039 0.000 2.442 9 K HA -0.092 4.227 4.320 -0.000 0.000 0.198 9 K C 0.943 177.539 176.600 -0.007 0.000 1.044 9 K CA 0.876 57.170 56.287 0.012 0.000 0.948 9 K CB 0.059 32.563 32.500 0.006 0.000 0.762 9 K HN 0.133 nan 8.250 nan 0.000 0.472 10 K N -0.207 120.182 120.400 -0.019 0.000 2.413 10 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 10 K C 0.094 176.683 176.600 -0.017 0.000 1.041 10 K CA -0.074 56.193 56.287 -0.035 0.000 1.082 10 K CB 0.806 33.258 32.500 -0.081 0.000 0.871 10 K HN -0.149 nan 8.250 nan 0.000 0.535 11 S N 1.264 116.970 115.700 0.009 0.000 3.581 11 S HA -0.152 4.318 4.470 -0.000 0.000 0.354 11 S C -0.139 174.481 174.600 0.034 0.000 1.059 11 S CA 0.310 58.525 58.200 0.025 0.000 1.060 11 S CB -1.141 62.068 63.200 0.016 0.000 0.908 11 S HN 0.279 nan 8.310 nan 0.000 0.475 12 L N 1.138 122.388 121.223 0.044 0.000 2.309 12 L HA 0.531 4.870 4.340 -0.000 0.000 0.282 12 L C 0.907 177.922 176.870 0.241 0.000 1.036 12 L CA -0.638 54.251 54.840 0.082 0.000 0.806 12 L CB 1.327 43.362 42.059 -0.040 0.000 1.220 12 L HN 0.335 nan 8.230 nan 0.000 0.429 13 E N 0.602 120.929 120.200 0.211 0.000 3.262 13 E HA 0.554 4.904 4.350 -0.000 0.000 0.257 13 E C 0.564 177.308 176.600 0.241 0.000 1.195 13 E CA 0.358 56.877 56.400 0.198 0.000 1.160 13 E CB 1.182 30.936 29.700 0.090 0.000 1.416 13 E HN 0.779 nan 8.360 nan 0.000 0.630 14 G N -0.118 108.681 108.800 -0.001 0.000 2.612 14 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.200 14 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.200 14 G C 0.027 174.927 174.900 0.000 0.000 1.053 14 G CA 0.195 45.295 45.100 -0.000 0.000 0.707 14 G HN 0.550 nan 8.290 nan 0.000 0.497 15 R N 0.000 120.500 120.500 0.000 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.100 56.100 0.001 0.000 0.921 15 R CB 0.000 30.301 30.300 0.001 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535