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 2zff_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 0.014 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 0.875 109.684 108.800 0.015 0.000 2.168 2 G HA2 -0.198 3.764 3.960 0.004 0.000 0.263 2 G HA3 -0.198 3.764 3.960 0.004 0.000 0.263 2 G C -0.325 174.590 174.900 0.024 0.000 0.977 2 G CA 0.699 45.809 45.100 0.016 0.000 0.659 2 G HN 1.360 nan 8.290 nan 0.000 0.533 3 L N 0.961 122.202 121.223 0.030 0.000 2.295 3 L HA 0.491 4.834 4.340 0.004 0.000 0.281 3 L C 0.804 177.708 176.870 0.056 0.000 1.018 3 L CA -0.894 53.971 54.840 0.041 0.000 0.841 3 L CB 1.190 43.268 42.059 0.031 0.000 1.218 3 L HN 0.086 nan 8.230 nan 0.000 0.424 4 R N 3.693 124.247 120.500 0.091 0.000 2.390 4 R HA 0.187 4.530 4.340 0.004 0.000 0.291 4 R C -1.594 174.764 176.300 0.096 0.000 1.070 4 R CA -1.599 54.574 56.100 0.121 0.000 1.014 4 R CB 0.716 31.153 30.300 0.228 0.000 1.007 4 R HN 0.283 nan 8.270 nan 0.000 0.466 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 0.576 177.849 177.300 -0.046 0.000 1.153 5 P CA 1.446 64.551 63.100 0.008 0.000 0.858 5 P CB 0.212 31.913 31.700 0.003 0.000 0.789 6 L N -4.170 117.003 121.223 -0.083 0.000 2.611 6 L HA 0.159 4.502 4.340 0.004 0.000 0.229 6 L C 1.054 177.468 176.870 -0.761 0.000 1.137 6 L CA 0.213 54.831 54.840 -0.371 0.000 0.901 6 L CB -0.155 41.648 42.059 -0.425 0.000 1.098 6 L HN -0.041 nan 8.230 nan 0.000 0.456 7 F N -0.836 119.114 119.950 -0.000 0.000 1.948 7 F HA 0.134 4.661 4.527 -0.000 0.000 0.221 7 F C 2.063 177.863 175.800 -0.000 0.000 1.234 7 F CA -0.294 57.706 58.000 -0.000 0.000 1.301 7 F CB -0.198 38.802 39.000 -0.000 0.000 1.848 7 F HN -0.294 nan 8.300 nan 0.000 0.260 8 E N 1.065 121.387 120.200 0.204 0.000 2.118 8 E HA -0.153 4.200 4.350 0.004 0.000 0.195 8 E C 1.734 178.368 176.600 0.056 0.000 0.992 8 E CA 1.295 57.757 56.400 0.104 0.000 0.804 8 E CB -0.200 29.548 29.700 0.079 0.000 0.741 8 E HN 0.133 nan 8.360 nan 0.000 0.458 9 K N 0.393 120.818 120.400 0.042 0.000 2.283 9 K HA -0.050 4.272 4.320 0.004 0.000 0.202 9 K C 1.121 177.719 176.600 -0.002 0.000 1.048 9 K CA 0.838 57.134 56.287 0.015 0.000 0.948 9 K CB 0.086 32.590 32.500 0.007 0.000 0.742 9 K HN 0.113 nan 8.250 nan 0.000 0.458 10 K N 0.202 120.593 120.400 -0.015 0.000 2.373 10 K HA 0.099 4.421 4.320 0.004 0.000 0.202 10 K C 0.136 176.729 176.600 -0.012 0.000 1.025 10 K CA -0.063 56.205 56.287 -0.031 0.000 1.115 10 K CB 0.633 33.087 32.500 -0.076 0.000 0.858 10 K HN -0.138 nan 8.250 nan 0.000 0.525 11 S N 1.166 116.875 115.700 0.014 0.000 3.614 11 S HA -0.149 4.323 4.470 0.004 0.000 0.360 11 S C -0.230 174.392 174.600 0.038 0.000 1.023 11 S CA 0.291 58.508 58.200 0.029 0.000 1.114 11 S CB -1.163 62.048 63.200 0.018 0.000 0.907 11 S HN 0.272 nan 8.310 nan 0.000 0.470 12 L N 1.088 122.345 121.223 0.056 0.000 2.334 12 L HA 0.600 4.943 4.340 0.004 0.000 0.276 12 L C 0.766 177.787 176.870 0.252 0.000 1.014 12 L CA -0.805 54.091 54.840 0.093 0.000 0.815 12 L CB 1.508 43.559 42.059 -0.013 0.000 1.268 12 L HN 0.310 nan 8.230 nan 0.000 0.428 13 E N 1.125 121.456 120.200 0.219 0.000 2.803 13 E HA 0.536 4.888 4.350 0.004 0.000 0.250 13 E C -1.084 175.655 176.600 0.232 0.000 1.102 13 E CA -0.843 55.675 56.400 0.196 0.000 1.017 13 E CB 1.874 31.623 29.700 0.082 0.000 1.346 13 E HN 0.235 nan 8.360 nan 0.000 0.532 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 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494