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 1ypj_1_L 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 0.000 174.998 174.990 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 1.356 110.165 108.800 0.015 0.000 2.184 2 G HA2 -0.170 3.792 3.960 0.004 0.000 0.264 2 G HA3 -0.170 3.792 3.960 0.004 0.000 0.264 2 G C -0.375 174.539 174.900 0.023 0.000 0.975 2 G CA 0.592 45.701 45.100 0.015 0.000 0.642 2 G HN 1.434 nan 8.290 nan 0.000 0.536 3 L N 1.039 122.280 121.223 0.030 0.000 2.295 3 L HA 0.522 4.864 4.340 0.004 0.000 0.281 3 L C 0.742 177.645 176.870 0.056 0.000 1.018 3 L CA -0.948 53.917 54.840 0.041 0.000 0.841 3 L CB 1.260 43.338 42.059 0.032 0.000 1.218 3 L HN 0.072 nan 8.230 nan 0.000 0.424 4 R N 3.512 124.066 120.500 0.091 0.000 2.389 4 R HA 0.173 4.515 4.340 0.004 0.000 0.295 4 R C -1.609 174.749 176.300 0.097 0.000 1.075 4 R CA -1.576 54.599 56.100 0.125 0.000 1.005 4 R CB 0.554 30.998 30.300 0.240 0.000 0.987 4 R HN 0.289 nan 8.270 nan 0.000 0.452 5 P HA -0.185 nan 4.420 nan 0.000 0.217 5 P C 0.512 177.788 177.300 -0.041 0.000 1.148 5 P CA 1.411 64.517 63.100 0.010 0.000 0.834 5 P CB 0.238 31.941 31.700 0.005 0.000 0.783 6 L N -4.691 116.487 121.223 -0.074 0.000 2.640 6 L HA 0.203 4.546 4.340 0.004 0.000 0.230 6 L C 1.084 177.514 176.870 -0.733 0.000 1.123 6 L CA 0.098 54.731 54.840 -0.346 0.000 0.900 6 L CB 0.003 41.824 42.059 -0.396 0.000 1.146 6 L HN -0.050 nan 8.230 nan 0.000 0.484 7 F N -0.634 119.316 119.950 -0.000 0.000 1.996 7 F HA 0.149 4.676 4.527 -0.000 0.000 0.222 7 F C 2.093 177.893 175.800 -0.000 0.000 1.203 7 F CA -0.320 57.680 58.000 -0.000 0.000 1.296 7 F CB -0.247 38.753 39.000 -0.000 0.000 1.782 7 F HN -0.305 nan 8.300 nan 0.000 0.334 8 E N 1.180 121.505 120.200 0.209 0.000 2.097 8 E HA -0.205 4.147 4.350 0.004 0.000 0.196 8 E C 2.120 178.755 176.600 0.059 0.000 1.000 8 E CA 2.399 58.862 56.400 0.106 0.000 0.804 8 E CB -0.509 29.240 29.700 0.081 0.000 0.740 8 E HN 0.367 nan 8.360 nan 0.000 0.454 9 K N 1.485 121.912 120.400 0.045 0.000 2.211 9 K HA -0.100 4.223 4.320 0.004 0.000 0.203 9 K C 1.662 178.263 176.600 0.002 0.000 1.050 9 K CA 1.741 58.039 56.287 0.018 0.000 0.945 9 K CB -0.720 31.786 32.500 0.011 0.000 0.732 9 K HN 0.414 nan 8.250 nan 0.000 0.451 10 K N -0.923 119.470 120.400 -0.011 0.000 2.414 10 K HA 0.260 4.583 4.320 0.004 0.000 0.204 10 K C 0.362 176.954 176.600 -0.013 0.000 1.026 10 K CA 0.392 56.663 56.287 -0.027 0.000 1.108 10 K CB 0.360 32.822 32.500 -0.064 0.000 0.855 10 K HN 0.063 nan 8.250 nan 0.000 0.517 11 S N 0.576 116.285 115.700 0.014 0.000 3.682 11 S HA -0.120 4.353 4.470 0.004 0.000 0.354 11 S C -0.268 174.355 174.600 0.038 0.000 1.034 11 S CA 0.193 58.411 58.200 0.030 0.000 1.084 11 S CB -1.496 61.715 63.200 0.018 0.000 0.903 11 S HN 0.443 nan 8.310 nan 0.000 0.470 12 L N 1.189 122.446 121.223 0.056 0.000 2.325 12 L HA 0.629 4.971 4.340 0.004 0.000 0.278 12 L C 0.749 177.778 176.870 0.265 0.000 1.023 12 L CA -0.804 54.093 54.840 0.095 0.000 0.811 12 L CB 1.534 43.577 42.059 -0.028 0.000 1.249 12 L HN 0.356 nan 8.230 nan 0.000 0.431 13 E N 1.857 122.203 120.200 0.243 0.000 2.518 13 E HA 0.475 4.827 4.350 0.004 0.000 0.248 13 E C 0.060 176.798 176.600 0.230 0.000 1.028 13 E CA -1.027 55.493 56.400 0.201 0.000 0.922 13 E CB 1.531 31.281 29.700 0.084 0.000 1.299 13 E HN 0.502 nan 8.360 nan 0.000 0.457 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.172 4.170 0.004 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494