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 1rd3_1_A 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 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.070 109.879 108.800 0.015 0.000 2.184 2 G HA2 -0.191 3.769 3.960 0.000 0.000 0.264 2 G HA3 -0.191 3.769 3.960 0.000 0.000 0.264 2 G C -0.285 174.629 174.900 0.024 0.000 0.975 2 G CA 0.603 45.711 45.100 0.014 0.000 0.642 2 G HN 1.406 nan 8.290 nan 0.000 0.536 3 L N 1.452 122.694 121.223 0.031 0.000 2.313 3 L HA 0.455 4.795 4.340 0.000 0.000 0.273 3 L C 0.843 177.750 176.870 0.062 0.000 1.028 3 L CA -0.915 53.951 54.840 0.044 0.000 0.871 3 L CB 1.051 43.130 42.059 0.034 0.000 1.242 3 L HN 0.087 nan 8.230 nan 0.000 0.434 4 R N 3.424 123.983 120.500 0.098 0.000 2.484 4 R HA 0.054 4.394 4.340 0.000 0.000 0.293 4 R C -1.500 174.872 176.300 0.120 0.000 1.023 4 R CA -1.386 54.801 56.100 0.144 0.000 1.037 4 R CB 0.417 30.882 30.300 0.274 0.000 0.951 4 R HN 0.293 nan 8.270 nan 0.000 0.418 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 0.511 177.787 177.300 -0.040 0.000 1.150 5 P CA 1.371 64.481 63.100 0.017 0.000 0.843 5 P CB 0.210 31.915 31.700 0.009 0.000 0.787 6 L N -3.911 117.261 121.223 -0.085 0.000 2.611 6 L HA 0.167 4.507 4.340 0.000 0.000 0.229 6 L C 0.889 177.272 176.870 -0.813 0.000 1.137 6 L CA 0.279 54.888 54.840 -0.386 0.000 0.901 6 L CB -0.263 41.524 42.059 -0.453 0.000 1.098 6 L HN -0.022 nan 8.230 nan 0.000 0.456 7 F N -0.955 118.995 119.950 -0.000 0.000 1.943 7 F HA 0.129 4.656 4.527 -0.000 0.000 0.219 7 F C 1.964 177.764 175.800 -0.000 0.000 1.259 7 F CA -0.383 57.617 58.000 -0.000 0.000 1.284 7 F CB -0.190 38.810 39.000 -0.000 0.000 1.919 7 F HN -0.299 nan 8.300 nan 0.000 0.171 8 E N 1.120 121.453 120.200 0.222 0.000 2.187 8 E HA -0.179 4.171 4.350 0.000 0.000 0.199 8 E C 1.753 178.390 176.600 0.063 0.000 1.004 8 E CA 1.402 57.869 56.400 0.111 0.000 0.813 8 E CB -0.190 29.561 29.700 0.085 0.000 0.736 8 E HN 0.117 nan 8.360 nan 0.000 0.468 9 K N 0.410 120.840 120.400 0.050 0.000 2.103 9 K HA 0.006 4.326 4.320 0.000 0.000 0.204 9 K C 1.220 177.818 176.600 -0.004 0.000 1.052 9 K CA 0.912 57.209 56.287 0.017 0.000 0.945 9 K CB 0.101 32.605 32.500 0.008 0.000 0.722 9 K HN 0.134 nan 8.250 nan 0.000 0.443 10 K N 0.842 121.227 120.400 -0.024 0.000 2.446 10 K HA 0.145 4.465 4.320 0.000 0.000 0.203 10 K C -0.172 176.416 176.600 -0.020 0.000 1.027 10 K CA -0.030 56.231 56.287 -0.043 0.000 1.166 10 K CB 0.396 32.838 32.500 -0.096 0.000 0.869 10 K HN -0.091 nan 8.250 nan 0.000 0.504 11 S N 0.931 116.637 115.700 0.010 0.000 3.587 11 S HA -0.150 4.320 4.470 0.000 0.000 0.337 11 S C -0.006 174.618 174.600 0.039 0.000 1.119 11 S CA 0.530 58.745 58.200 0.026 0.000 0.976 11 S CB -1.476 61.732 63.200 0.014 0.000 0.922 11 S HN 0.360 nan 8.310 nan 0.000 0.503 12 L N 0.927 122.184 121.223 0.058 0.000 2.309 12 L HA 0.557 4.897 4.340 0.000 0.000 0.282 12 L C 0.580 177.595 176.870 0.241 0.000 1.036 12 L CA -0.407 54.492 54.840 0.099 0.000 0.806 12 L CB 1.361 43.419 42.059 -0.002 0.000 1.220 12 L HN 0.331 nan 8.230 nan 0.000 0.429 13 E N 3.326 123.640 120.200 0.190 0.000 2.700 13 E HA 0.716 5.067 4.350 0.000 0.000 0.253 13 E C -0.977 175.729 176.600 0.176 0.000 1.175 13 E CA -0.459 56.034 56.400 0.156 0.000 1.010 13 E CB 1.731 31.476 29.700 0.074 0.000 1.284 13 E HN 0.468 nan 8.360 nan 0.000 0.557 14 I N 0.000 120.568 120.570 -0.003 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 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494