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 1k21_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 1.129 109.938 108.800 0.015 0.000 2.168 2 G HA2 -0.200 3.762 3.960 0.004 0.000 0.263 2 G HA3 -0.200 3.762 3.960 0.004 0.000 0.263 2 G C -0.326 174.588 174.900 0.024 0.000 0.977 2 G CA 0.720 45.829 45.100 0.016 0.000 0.659 2 G HN 1.374 nan 8.290 nan 0.000 0.533 3 L N 0.881 122.121 121.223 0.030 0.000 2.295 3 L HA 0.467 4.810 4.340 0.004 0.000 0.281 3 L C 0.792 177.696 176.870 0.055 0.000 1.018 3 L CA -0.911 53.953 54.840 0.041 0.000 0.841 3 L CB 1.210 43.287 42.059 0.031 0.000 1.218 3 L HN 0.081 nan 8.230 nan 0.000 0.424 4 R N 3.761 124.314 120.500 0.088 0.000 2.347 4 R HA 0.139 4.481 4.340 0.004 0.000 0.304 4 R C -1.597 174.764 176.300 0.101 0.000 1.072 4 R CA -1.552 54.623 56.100 0.125 0.000 0.980 4 R CB 0.624 31.062 30.300 0.231 0.000 0.986 4 R HN 0.300 nan 8.270 nan 0.000 0.448 5 P HA -0.190 nan 4.420 nan 0.000 0.216 5 P C 0.627 177.901 177.300 -0.043 0.000 1.153 5 P CA 1.404 64.510 63.100 0.010 0.000 0.858 5 P CB 0.216 31.920 31.700 0.006 0.000 0.789 6 L N -4.213 116.964 121.223 -0.078 0.000 2.592 6 L HA 0.124 4.467 4.340 0.004 0.000 0.227 6 L C 1.174 177.624 176.870 -0.701 0.000 1.127 6 L CA 0.376 55.011 54.840 -0.341 0.000 0.884 6 L CB -0.190 41.635 42.059 -0.390 0.000 1.065 6 L HN -0.020 nan 8.230 nan 0.000 0.457 7 F N -0.930 119.020 119.950 -0.000 0.000 1.948 7 F HA 0.122 4.649 4.527 -0.000 0.000 0.221 7 F C 2.096 177.896 175.800 -0.000 0.000 1.234 7 F CA -0.325 57.675 58.000 -0.000 0.000 1.301 7 F CB -0.143 38.857 39.000 -0.000 0.000 1.848 7 F HN -0.309 nan 8.300 nan 0.000 0.260 8 E N 1.120 121.446 120.200 0.210 0.000 2.070 8 E HA -0.249 4.103 4.350 0.004 0.000 0.197 8 E C 1.808 178.443 176.600 0.058 0.000 1.004 8 E CA 1.691 58.156 56.400 0.107 0.000 0.805 8 E CB -0.256 29.494 29.700 0.082 0.000 0.744 8 E HN 0.206 nan 8.360 nan 0.000 0.451 9 K N 0.524 120.950 120.400 0.045 0.000 2.209 9 K HA -0.141 4.182 4.320 0.004 0.000 0.204 9 K C 1.078 177.678 176.600 -0.001 0.000 1.048 9 K CA 1.240 57.537 56.287 0.017 0.000 0.940 9 K CB 0.113 32.618 32.500 0.009 0.000 0.729 9 K HN -0.023 nan 8.250 nan 0.000 0.451 10 K N -0.407 119.984 120.400 -0.014 0.000 2.358 10 K HA 0.074 4.396 4.320 0.004 0.000 0.200 10 K C 0.165 176.758 176.600 -0.013 0.000 1.030 10 K CA 0.233 56.501 56.287 -0.032 0.000 1.097 10 K CB 0.864 33.316 32.500 -0.080 0.000 0.862 10 K HN 0.035 nan 8.250 nan 0.000 0.534 11 S N 1.071 116.780 115.700 0.015 0.000 3.698 11 S HA -0.138 4.334 4.470 0.004 0.000 0.338 11 S C -0.269 174.356 174.600 0.041 0.000 1.089 11 S CA 0.235 58.454 58.200 0.031 0.000 0.991 11 S CB -1.332 61.879 63.200 0.018 0.000 0.909 11 S HN 0.265 nan 8.310 nan 0.000 0.485 12 L N 1.279 122.539 121.223 0.061 0.000 2.334 12 L HA 0.616 4.959 4.340 0.004 0.000 0.276 12 L C 0.739 177.769 176.870 0.267 0.000 1.014 12 L CA -0.852 54.044 54.840 0.094 0.000 0.815 12 L CB 1.575 43.617 42.059 -0.029 0.000 1.268 12 L HN 0.356 nan 8.230 nan 0.000 0.428 13 E N 2.604 122.947 120.200 0.238 0.000 2.803 13 E HA 0.605 4.958 4.350 0.004 0.000 0.250 13 E C -0.683 176.056 176.600 0.231 0.000 1.102 13 E CA -0.822 55.702 56.400 0.207 0.000 1.017 13 E CB 2.068 31.820 29.700 0.086 0.000 1.346 13 E HN 0.491 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 4.173 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