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 1dm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI 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 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.234 110.041 108.800 0.013 0.000 2.299 2 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 2 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 2 G C -0.282 174.630 174.900 0.021 0.000 1.027 2 G CA 0.335 45.442 45.100 0.012 0.000 0.619 2 G HN 1.385 nan 8.290 nan 0.000 0.513 3 L N 2.162 123.401 121.223 0.026 0.000 2.264 3 L HA 0.544 4.884 4.340 -0.000 0.000 0.287 3 L C 0.742 177.643 176.870 0.051 0.000 1.039 3 L CA -0.833 54.030 54.840 0.038 0.000 0.829 3 L CB 1.078 43.154 42.059 0.030 0.000 1.211 3 L HN 0.128 nan 8.230 nan 0.000 0.427 4 R N 3.835 124.383 120.500 0.081 0.000 2.340 4 R HA 0.206 4.546 4.340 -0.000 0.000 0.300 4 R C -1.502 174.857 176.300 0.098 0.000 1.069 4 R CA -1.617 54.548 56.100 0.108 0.000 0.984 4 R CB 0.504 30.909 30.300 0.175 0.000 1.003 4 R HN 0.311 nan 8.270 nan 0.000 0.459 5 P HA -0.199 nan 4.420 nan 0.000 0.215 5 P C 0.836 178.132 177.300 -0.007 0.000 1.163 5 P CA 1.160 64.275 63.100 0.024 0.000 0.894 5 P CB 0.169 31.877 31.700 0.014 0.000 0.791 6 L N -3.297 117.913 121.223 -0.022 0.000 2.599 6 L HA 0.145 4.484 4.340 -0.000 0.000 0.230 6 L C 1.533 178.105 176.870 -0.495 0.000 1.141 6 L CA 0.927 55.629 54.840 -0.230 0.000 0.877 6 L CB -1.410 40.500 42.059 -0.247 0.000 1.009 6 L HN -0.098 nan 8.230 nan 0.000 0.447 7 F N -1.409 118.541 119.950 -0.000 0.000 1.963 7 F HA 0.102 4.629 4.527 -0.000 0.000 0.218 7 F C 1.957 177.757 175.800 -0.000 0.000 1.249 7 F CA -0.338 57.662 58.000 -0.000 0.000 1.294 7 F CB -0.114 38.886 39.000 -0.000 0.000 1.877 7 F HN -0.234 nan 8.300 nan 0.000 0.210 8 E N 0.819 121.157 120.200 0.231 0.000 2.219 8 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 8 E C 1.601 178.243 176.600 0.069 0.000 0.998 8 E CA 1.314 57.784 56.400 0.116 0.000 0.818 8 E CB -0.239 29.510 29.700 0.082 0.000 0.741 8 E HN 0.142 nan 8.360 nan 0.000 0.477 9 K N 0.624 121.059 120.400 0.058 0.000 2.167 9 K HA -0.017 4.302 4.320 -0.000 0.000 0.203 9 K C 1.090 177.694 176.600 0.008 0.000 1.052 9 K CA 0.896 57.198 56.287 0.026 0.000 0.956 9 K CB 0.270 32.780 32.500 0.018 0.000 0.735 9 K HN 0.062 nan 8.250 nan 0.000 0.451 10 K N -0.310 120.087 120.400 -0.006 0.000 2.593 10 K HA 0.207 4.527 4.320 -0.000 0.000 0.208 10 K C -0.640 175.952 176.600 -0.014 0.000 1.051 10 K CA 0.022 56.293 56.287 -0.027 0.000 1.111 10 K CB 0.474 32.937 32.500 -0.062 0.000 0.849 10 K HN -0.153 nan 8.250 nan 0.000 0.479 11 S N 0.869 116.579 115.700 0.016 0.000 3.317 11 S HA -0.168 4.302 4.470 -0.000 0.000 0.358 11 S C -0.248 174.376 174.600 0.039 0.000 0.945 11 S CA 0.765 58.985 58.200 0.033 0.000 1.279 11 S CB -1.585 61.627 63.200 0.020 0.000 0.905 11 S HN 0.487 nan 8.310 nan 0.000 0.507 12 L N -0.526 120.737 121.223 0.066 0.000 2.350 12 L HA 0.740 5.080 4.340 -0.000 0.000 0.260 12 L C 0.476 177.513 176.870 0.279 0.000 1.015 12 L CA -1.077 53.822 54.840 0.099 0.000 0.821 12 L CB 1.536 43.593 42.059 -0.004 0.000 1.370 12 L HN 0.151 nan 8.230 nan 0.000 0.416 13 E N 0.326 120.707 120.200 0.302 0.000 2.646 13 E HA 0.530 4.880 4.350 -0.000 0.000 0.181 13 E C -0.717 176.033 176.600 0.251 0.000 0.715 13 E CA -1.079 55.488 56.400 0.279 0.000 1.031 13 E CB 0.682 30.440 29.700 0.097 0.000 1.878 13 E HN 0.365 nan 8.360 nan 0.000 0.370 14 I N 0.000 120.567 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494