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 2zg0_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 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N 1.270 110.077 108.800 0.013 0.000 2.184 2 G HA2 -0.181 3.781 3.960 0.004 0.000 0.264 2 G HA3 -0.181 3.781 3.960 0.004 0.000 0.264 2 G C -0.334 174.577 174.900 0.019 0.000 0.975 2 G CA 0.581 45.688 45.100 0.012 0.000 0.642 2 G HN 1.389 nan 8.290 nan 0.000 0.536 3 L N 1.138 122.377 121.223 0.027 0.000 2.277 3 L HA 0.505 4.847 4.340 0.004 0.000 0.284 3 L C 0.726 177.629 176.870 0.055 0.000 1.028 3 L CA -0.870 53.992 54.840 0.038 0.000 0.835 3 L CB 1.153 43.230 42.059 0.030 0.000 1.215 3 L HN 0.092 nan 8.230 nan 0.000 0.425 4 R N 3.771 124.323 120.500 0.087 0.000 2.265 4 R HA 0.212 4.554 4.340 0.004 0.000 0.314 4 R C -1.633 174.732 176.300 0.109 0.000 1.053 4 R CA -1.629 54.543 56.100 0.120 0.000 0.931 4 R CB 0.694 31.114 30.300 0.201 0.000 1.024 4 R HN 0.277 nan 8.270 nan 0.000 0.457 5 P HA -0.201 nan 4.420 nan 0.000 0.217 5 P C 0.619 177.910 177.300 -0.014 0.000 1.151 5 P CA 1.152 64.267 63.100 0.025 0.000 0.849 5 P CB 0.259 31.968 31.700 0.016 0.000 0.787 6 L N -3.909 117.297 121.223 -0.028 0.000 2.607 6 L HA 0.217 4.559 4.340 0.004 0.000 0.228 6 L C 1.127 177.635 176.870 -0.603 0.000 1.123 6 L CA 0.864 55.535 54.840 -0.281 0.000 0.890 6 L CB -0.986 40.864 42.059 -0.348 0.000 1.103 6 L HN -0.075 nan 8.230 nan 0.000 0.468 7 F N -1.226 118.724 119.950 -0.000 0.000 1.948 7 F HA 0.137 4.664 4.527 -0.000 0.000 0.221 7 F C 2.079 177.879 175.800 -0.000 0.000 1.234 7 F CA -0.229 57.771 58.000 -0.000 0.000 1.301 7 F CB -0.148 38.852 39.000 -0.000 0.000 1.848 7 F HN -0.234 nan 8.300 nan 0.000 0.260 8 E N 1.044 121.371 120.200 0.211 0.000 2.097 8 E HA -0.175 4.177 4.350 0.004 0.000 0.196 8 E C 1.689 178.327 176.600 0.063 0.000 1.000 8 E CA 1.563 58.028 56.400 0.108 0.000 0.804 8 E CB -0.219 29.529 29.700 0.080 0.000 0.740 8 E HN 0.256 nan 8.360 nan 0.000 0.454 9 K N 0.132 120.562 120.400 0.051 0.000 2.365 9 K HA -0.039 4.284 4.320 0.004 0.000 0.199 9 K C 1.225 177.828 176.600 0.006 0.000 1.045 9 K CA 0.811 57.112 56.287 0.023 0.000 0.962 9 K CB 0.109 32.618 32.500 0.016 0.000 0.759 9 K HN 0.015 nan 8.250 nan 0.000 0.469 10 K N -0.029 120.369 120.400 -0.003 0.000 2.358 10 K HA 0.105 4.428 4.320 0.004 0.000 0.200 10 K C 0.224 176.820 176.600 -0.006 0.000 1.030 10 K CA -0.020 56.254 56.287 -0.022 0.000 1.097 10 K CB 0.868 33.328 32.500 -0.067 0.000 0.862 10 K HN -0.129 nan 8.250 nan 0.000 0.534 11 S N 1.073 116.785 115.700 0.019 0.000 3.641 11 S HA -0.144 4.328 4.470 0.004 0.000 0.346 11 S C -0.225 174.399 174.600 0.041 0.000 1.074 11 S CA 0.276 58.495 58.200 0.032 0.000 1.026 11 S CB -1.247 61.964 63.200 0.019 0.000 0.908 11 S HN 0.266 nan 8.310 nan 0.000 0.479 12 L N 1.009 122.267 121.223 0.059 0.000 2.325 12 L HA 0.618 4.960 4.340 0.004 0.000 0.278 12 L C 0.741 177.757 176.870 0.244 0.000 1.023 12 L CA -0.764 54.129 54.840 0.088 0.000 0.811 12 L CB 1.486 43.532 42.059 -0.020 0.000 1.249 12 L HN 0.282 nan 8.230 nan 0.000 0.431 13 E N 1.592 121.921 120.200 0.216 0.000 2.700 13 E HA 0.703 5.056 4.350 0.004 0.000 0.253 13 E C -1.066 175.686 176.600 0.253 0.000 1.175 13 E CA -0.675 55.843 56.400 0.196 0.000 1.010 13 E CB 1.981 31.734 29.700 0.087 0.000 1.284 13 E HN 0.320 nan 8.360 nan 0.000 0.557 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