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 1vzq_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 1.285 110.094 108.800 0.015 0.000 2.168 2 G HA2 -0.192 3.771 3.960 0.004 0.000 0.263 2 G HA3 -0.192 3.771 3.960 0.004 0.000 0.263 2 G C -0.331 174.584 174.900 0.024 0.000 0.977 2 G CA 0.684 45.794 45.100 0.016 0.000 0.659 2 G HN 1.390 nan 8.290 nan 0.000 0.533 3 L N 0.911 122.152 121.223 0.030 0.000 2.294 3 L HA 0.489 4.832 4.340 0.004 0.000 0.283 3 L C 0.793 177.696 176.870 0.056 0.000 1.015 3 L CA -0.912 53.953 54.840 0.041 0.000 0.831 3 L CB 1.259 43.337 42.059 0.032 0.000 1.217 3 L HN 0.074 nan 8.230 nan 0.000 0.420 4 R N 3.785 124.339 120.500 0.090 0.000 2.347 4 R HA 0.161 4.503 4.340 0.004 0.000 0.304 4 R C -1.596 174.763 176.300 0.098 0.000 1.072 4 R CA -1.580 54.595 56.100 0.125 0.000 0.980 4 R CB 0.723 31.164 30.300 0.234 0.000 0.986 4 R HN 0.304 nan 8.270 nan 0.000 0.448 5 P HA -0.171 nan 4.420 nan 0.000 0.216 5 P C 0.605 177.879 177.300 -0.044 0.000 1.150 5 P CA 1.347 64.453 63.100 0.009 0.000 0.843 5 P CB 0.236 31.939 31.700 0.004 0.000 0.787 6 L N -4.162 117.013 121.223 -0.080 0.000 2.592 6 L HA 0.155 4.497 4.340 0.004 0.000 0.227 6 L C 1.127 177.548 176.870 -0.748 0.000 1.127 6 L CA 0.311 54.940 54.840 -0.351 0.000 0.884 6 L CB -0.165 41.661 42.059 -0.389 0.000 1.065 6 L HN -0.024 nan 8.230 nan 0.000 0.457 7 F N -0.792 119.158 119.950 -0.000 0.000 1.948 7 F HA 0.124 4.651 4.527 -0.000 0.000 0.221 7 F C 2.061 177.861 175.800 -0.000 0.000 1.234 7 F CA -0.334 57.666 58.000 -0.000 0.000 1.301 7 F CB -0.086 38.914 39.000 -0.000 0.000 1.848 7 F HN -0.300 nan 8.300 nan 0.000 0.260 8 E N 1.113 121.437 120.200 0.207 0.000 2.097 8 E HA -0.230 4.122 4.350 0.004 0.000 0.196 8 E C 1.766 178.399 176.600 0.055 0.000 1.000 8 E CA 1.542 58.005 56.400 0.105 0.000 0.804 8 E CB -0.277 29.472 29.700 0.081 0.000 0.740 8 E HN 0.220 nan 8.360 nan 0.000 0.454 9 K N 0.916 121.341 120.400 0.041 0.000 2.211 9 K HA -0.167 4.155 4.320 0.004 0.000 0.204 9 K C 1.177 177.776 176.600 -0.002 0.000 1.047 9 K CA 1.456 57.752 56.287 0.015 0.000 0.935 9 K CB 0.055 32.559 32.500 0.006 0.000 0.728 9 K HN 0.125 nan 8.250 nan 0.000 0.452 10 K N -0.599 119.792 120.400 -0.015 0.000 2.455 10 K HA 0.126 4.449 4.320 0.004 0.000 0.206 10 K C -0.019 176.572 176.600 -0.014 0.000 1.027 10 K CA 0.204 56.474 56.287 -0.029 0.000 1.113 10 K CB 0.703 33.164 32.500 -0.067 0.000 0.850 10 K HN -0.020 nan 8.250 nan 0.000 0.503 11 S N 0.587 116.294 115.700 0.012 0.000 3.559 11 S HA -0.132 4.340 4.470 0.004 0.000 0.369 11 S C -0.306 174.314 174.600 0.035 0.000 0.987 11 S CA 0.311 58.527 58.200 0.028 0.000 1.187 11 S CB -1.350 61.861 63.200 0.017 0.000 0.914 11 S HN 0.475 nan 8.310 nan 0.000 0.480 12 L N 1.158 122.414 121.223 0.054 0.000 2.346 12 L HA 0.628 4.970 4.340 0.004 0.000 0.274 12 L C 0.642 177.662 176.870 0.251 0.000 1.007 12 L CA -0.839 54.052 54.840 0.085 0.000 0.818 12 L CB 1.746 43.784 42.059 -0.034 0.000 1.284 12 L HN 0.346 nan 8.230 nan 0.000 0.424 13 E N 2.199 122.538 120.200 0.232 0.000 2.664 13 E HA 0.624 4.977 4.350 0.004 0.000 0.245 13 E C -0.807 175.935 176.600 0.238 0.000 1.016 13 E CA -0.798 55.731 56.400 0.214 0.000 0.963 13 E CB 2.359 32.113 29.700 0.091 0.000 1.360 13 E HN 0.491 nan 8.360 nan 0.000 0.472 14 I N 0.000 120.568 120.570 -0.003 0.000 2.984 14 I HA 0.000 4.173 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