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 1jou_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEG 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 1.075 109.884 108.800 0.014 0.000 2.168 2 G HA2 -0.203 3.757 3.960 0.000 0.000 0.263 2 G HA3 -0.203 3.757 3.960 0.000 0.000 0.263 2 G C -0.307 174.607 174.900 0.022 0.000 0.977 2 G CA 0.733 45.842 45.100 0.014 0.000 0.659 2 G HN 1.376 nan 8.290 nan 0.000 0.533 3 L N 0.928 122.168 121.223 0.029 0.000 2.295 3 L HA 0.470 4.810 4.340 0.000 0.000 0.281 3 L C 0.815 177.718 176.870 0.055 0.000 1.018 3 L CA -0.902 53.962 54.840 0.040 0.000 0.841 3 L CB 1.211 43.289 42.059 0.031 0.000 1.218 3 L HN 0.076 nan 8.230 nan 0.000 0.424 4 R N 3.809 124.362 120.500 0.088 0.000 2.347 4 R HA 0.136 4.476 4.340 0.000 0.000 0.304 4 R C -1.578 174.787 176.300 0.108 0.000 1.072 4 R CA -1.544 54.632 56.100 0.128 0.000 0.980 4 R CB 0.674 31.113 30.300 0.232 0.000 0.986 4 R HN 0.305 nan 8.270 nan 0.000 0.448 5 P HA -0.186 nan 4.420 nan 0.000 0.216 5 P C 0.639 177.916 177.300 -0.038 0.000 1.153 5 P CA 1.400 64.509 63.100 0.015 0.000 0.858 5 P CB 0.206 31.910 31.700 0.006 0.000 0.789 6 L N -4.042 117.133 121.223 -0.081 0.000 2.591 6 L HA 0.094 4.434 4.340 0.000 0.000 0.228 6 L C 1.184 177.633 176.870 -0.701 0.000 1.133 6 L CA 0.459 55.084 54.840 -0.359 0.000 0.880 6 L CB -0.253 41.538 42.059 -0.447 0.000 1.033 6 L HN -0.027 nan 8.230 nan 0.000 0.450 7 F N -0.975 118.975 119.950 -0.000 0.000 1.939 7 F HA 0.123 4.650 4.527 -0.000 0.000 0.225 7 F C 2.133 177.933 175.800 -0.000 0.000 1.213 7 F CA -0.274 57.726 58.000 -0.000 0.000 1.303 7 F CB -0.213 38.788 39.000 -0.000 0.000 1.808 7 F HN -0.300 nan 8.300 nan 0.000 0.329 8 E N 1.018 121.349 120.200 0.219 0.000 2.085 8 E HA -0.156 4.195 4.350 0.000 0.000 0.194 8 E C 1.812 178.450 176.600 0.063 0.000 0.994 8 E CA 1.249 57.715 56.400 0.111 0.000 0.801 8 E CB -0.164 29.587 29.700 0.084 0.000 0.743 8 E HN 0.059 nan 8.360 nan 0.000 0.453 9 K N 0.494 120.925 120.400 0.051 0.000 2.280 9 K HA -0.074 4.246 4.320 0.000 0.000 0.202 9 K C 0.987 177.589 176.600 0.003 0.000 1.047 9 K CA 0.971 57.270 56.287 0.021 0.000 0.942 9 K CB 0.083 32.590 32.500 0.012 0.000 0.739 9 K HN 0.138 nan 8.250 nan 0.000 0.457 10 K N 0.154 120.551 120.400 -0.006 0.000 2.455 10 K HA 0.138 4.458 4.320 0.000 0.000 0.206 10 K C -0.250 176.347 176.600 -0.004 0.000 1.027 10 K CA -0.061 56.212 56.287 -0.023 0.000 1.113 10 K CB 0.631 33.090 32.500 -0.068 0.000 0.850 10 K HN -0.133 nan 8.250 nan 0.000 0.503 11 S N 1.190 116.902 115.700 0.021 0.000 3.581 11 S HA -0.154 4.316 4.470 0.000 0.000 0.354 11 S C -0.142 174.485 174.600 0.044 0.000 1.059 11 S CA 0.601 58.821 58.200 0.033 0.000 1.060 11 S CB -1.351 61.861 63.200 0.019 0.000 0.908 11 S HN 0.340 nan 8.310 nan 0.000 0.475 12 L N 0.368 121.633 121.223 0.071 0.000 2.342 12 L HA 0.585 4.925 4.340 0.000 0.000 0.271 12 L C 0.682 177.697 176.870 0.242 0.000 1.008 12 L CA -0.768 54.136 54.840 0.106 0.000 0.818 12 L CB 1.558 43.632 42.059 0.026 0.000 1.296 12 L HN 0.181 nan 8.230 nan 0.000 0.427 13 E N 0.106 120.435 120.200 0.215 0.000 2.518 13 E HA 0.687 5.037 4.350 0.000 0.000 0.248 13 E C -0.358 176.365 176.600 0.207 0.000 1.028 13 E CA -0.729 55.777 56.400 0.176 0.000 0.922 13 E CB 1.730 31.475 29.700 0.075 0.000 1.299 13 E HN 0.700 nan 8.360 nan 0.000 0.457 14 G N 0.000 108.799 108.800 -0.002 0.000 5.446 14 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 14 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925