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 1sg8_1_D 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 0.000 174.996 174.990 0.011 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 0.607 109.413 108.800 0.011 0.000 2.155 2 G HA2 -0.181 3.779 3.960 0.000 0.000 0.257 2 G HA3 -0.181 3.779 3.960 0.000 0.000 0.257 2 G C -0.374 174.536 174.900 0.017 0.000 0.983 2 G CA 0.661 45.766 45.100 0.009 0.000 0.676 2 G HN 1.416 nan 8.290 nan 0.000 0.528 3 L N 0.927 122.166 121.223 0.026 0.000 2.301 3 L HA 0.440 4.780 4.340 0.000 0.000 0.278 3 L C 0.827 177.733 176.870 0.059 0.000 1.022 3 L CA -0.907 53.956 54.840 0.040 0.000 0.854 3 L CB 1.156 43.234 42.059 0.032 0.000 1.226 3 L HN 0.071 nan 8.230 nan 0.000 0.429 4 R N 3.722 124.276 120.500 0.091 0.000 2.399 4 R HA 0.060 4.400 4.340 0.000 0.000 0.324 4 R C -1.535 174.852 176.300 0.144 0.000 1.030 4 R CA -1.456 54.732 56.100 0.147 0.000 0.984 4 R CB 0.336 30.787 30.300 0.251 0.000 0.961 4 R HN 0.313 nan 8.270 nan 0.000 0.433 5 P HA -0.200 nan 4.420 nan 0.000 0.217 5 P C 0.562 177.862 177.300 -0.000 0.000 1.148 5 P CA 1.116 64.240 63.100 0.039 0.000 0.834 5 P CB 0.251 31.967 31.700 0.027 0.000 0.783 6 L N -3.976 117.246 121.223 -0.002 0.000 2.607 6 L HA 0.223 4.563 4.340 0.000 0.000 0.228 6 L C 1.004 177.540 176.870 -0.557 0.000 1.123 6 L CA 0.969 55.664 54.840 -0.240 0.000 0.890 6 L CB -0.538 41.356 42.059 -0.274 0.000 1.103 6 L HN -0.093 nan 8.230 nan 0.000 0.468 7 F N -1.832 118.118 119.950 -0.000 0.000 1.948 7 F HA 0.139 4.666 4.527 -0.000 0.000 0.221 7 F C 2.009 177.809 175.800 -0.000 0.000 1.234 7 F CA -0.259 57.741 58.000 -0.000 0.000 1.301 7 F CB -0.133 38.867 39.000 -0.000 0.000 1.848 7 F HN -0.266 nan 8.300 nan 0.000 0.260 8 E N 0.958 121.290 120.200 0.219 0.000 2.097 8 E HA -0.197 4.153 4.350 0.000 0.000 0.196 8 E C 1.731 178.371 176.600 0.066 0.000 1.000 8 E CA 1.391 57.857 56.400 0.111 0.000 0.804 8 E CB -0.240 29.510 29.700 0.083 0.000 0.740 8 E HN 0.027 nan 8.360 nan 0.000 0.454 9 K N 0.408 120.843 120.400 0.058 0.000 2.281 9 K HA -0.064 4.256 4.320 0.000 0.000 0.203 9 K C 0.873 177.478 176.600 0.008 0.000 1.046 9 K CA 1.117 57.420 56.287 0.027 0.000 0.938 9 K CB 0.136 32.649 32.500 0.021 0.000 0.737 9 K HN -0.002 nan 8.250 nan 0.000 0.458 10 K N -0.808 119.592 120.400 0.001 0.000 2.478 10 K HA 0.202 4.522 4.320 0.000 0.000 0.205 10 K C -0.410 176.185 176.600 -0.007 0.000 1.033 10 K CA 0.076 56.350 56.287 -0.022 0.000 1.091 10 K CB 0.836 33.295 32.500 -0.068 0.000 0.844 10 K HN -0.113 nan 8.250 nan 0.000 0.507 11 S N 1.055 116.766 115.700 0.020 0.000 3.533 11 S HA -0.159 4.312 4.470 0.000 0.000 0.347 11 S C -0.203 174.419 174.600 0.036 0.000 1.101 11 S CA 0.601 58.819 58.200 0.029 0.000 1.009 11 S CB -1.260 61.949 63.200 0.015 0.000 0.916 11 S HN 0.326 nan 8.310 nan 0.000 0.496 12 L N 0.617 121.873 121.223 0.055 0.000 2.346 12 L HA 0.555 4.895 4.340 0.000 0.000 0.274 12 L C 0.787 177.787 176.870 0.215 0.000 1.007 12 L CA -0.705 54.180 54.840 0.075 0.000 0.818 12 L CB 1.389 43.430 42.059 -0.030 0.000 1.284 12 L HN 0.171 nan 8.230 nan 0.000 0.424 13 E N 1.669 121.986 120.200 0.195 0.000 2.803 13 E HA 0.471 4.821 4.350 0.000 0.000 0.250 13 E C -0.011 176.747 176.600 0.263 0.000 1.102 13 E CA -1.075 55.444 56.400 0.199 0.000 1.017 13 E CB 1.244 30.999 29.700 0.091 0.000 1.346 13 E HN 0.352 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 4.170 4.170 0.000 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