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 3jz2_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 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.381 110.189 108.800 0.014 0.000 2.162 2 G HA2 -0.186 3.781 3.960 0.012 0.000 0.260 2 G HA3 -0.186 3.781 3.960 0.012 0.000 0.260 2 G C -0.378 174.535 174.900 0.022 0.000 0.976 2 G CA 0.655 45.764 45.100 0.014 0.000 0.655 2 G HN 1.410 nan 8.290 nan 0.000 0.533 3 L N 0.842 122.082 121.223 0.029 0.000 2.318 3 L HA 0.499 4.847 4.340 0.012 0.000 0.277 3 L C 0.756 177.659 176.870 0.056 0.000 1.008 3 L CA -0.891 53.974 54.840 0.041 0.000 0.846 3 L CB 1.338 43.416 42.059 0.032 0.000 1.220 3 L HN 0.067 nan 8.230 nan 0.000 0.423 4 R N 3.726 124.280 120.500 0.090 0.000 2.347 4 R HA 0.164 4.511 4.340 0.012 0.000 0.304 4 R C -1.571 174.791 176.300 0.104 0.000 1.072 4 R CA -1.559 54.616 56.100 0.126 0.000 0.980 4 R CB 0.777 31.216 30.300 0.232 0.000 0.986 4 R HN 0.293 nan 8.270 nan 0.000 0.448 5 P HA -0.161 nan 4.420 nan 0.000 0.218 5 P C 0.524 177.807 177.300 -0.028 0.000 1.148 5 P CA 1.301 64.411 63.100 0.017 0.000 0.822 5 P CB 0.252 31.957 31.700 0.009 0.000 0.784 6 L N -4.255 116.936 121.223 -0.054 0.000 2.607 6 L HA 0.174 4.521 4.340 0.012 0.000 0.228 6 L C 1.161 177.676 176.870 -0.591 0.000 1.123 6 L CA 0.233 54.899 54.840 -0.290 0.000 0.890 6 L CB -0.112 41.739 42.059 -0.346 0.000 1.103 6 L HN -0.050 nan 8.230 nan 0.000 0.468 7 F N -0.526 119.424 119.950 -0.000 0.000 2.009 7 F HA 0.127 4.654 4.527 -0.000 0.000 0.228 7 F C 2.152 177.952 175.800 -0.000 0.000 1.168 7 F CA -0.162 57.838 58.000 -0.000 0.000 1.286 7 F CB -0.152 38.848 39.000 -0.000 0.000 1.725 7 F HN -0.275 nan 8.300 nan 0.000 0.418 8 E N 0.902 121.227 120.200 0.207 0.000 2.110 8 E HA -0.132 4.225 4.350 0.012 0.000 0.193 8 E C 1.696 178.333 176.600 0.062 0.000 0.988 8 E CA 1.135 57.601 56.400 0.109 0.000 0.804 8 E CB -0.169 29.580 29.700 0.082 0.000 0.745 8 E HN 0.106 nan 8.360 nan 0.000 0.458 9 K N 0.348 120.778 120.400 0.049 0.000 2.442 9 K HA -0.043 4.284 4.320 0.012 0.000 0.198 9 K C 0.899 177.500 176.600 0.001 0.000 1.042 9 K CA 0.752 57.051 56.287 0.019 0.000 0.958 9 K CB 0.165 32.673 32.500 0.013 0.000 0.766 9 K HN 0.097 nan 8.250 nan 0.000 0.474 10 K N -0.342 120.054 120.400 -0.006 0.000 2.447 10 K HA 0.116 4.443 4.320 0.012 0.000 0.205 10 K C -0.213 176.382 176.600 -0.009 0.000 1.059 10 K CA -0.002 56.269 56.287 -0.027 0.000 1.065 10 K CB 0.876 33.330 32.500 -0.076 0.000 0.885 10 K HN -0.150 nan 8.250 nan 0.000 0.545 11 S N 1.134 116.845 115.700 0.018 0.000 3.641 11 S HA -0.149 4.328 4.470 0.012 0.000 0.346 11 S C -0.205 174.420 174.600 0.042 0.000 1.074 11 S CA 0.523 58.741 58.200 0.031 0.000 1.026 11 S CB -1.472 61.739 63.200 0.017 0.000 0.908 11 S HN 0.307 nan 8.310 nan 0.000 0.479 12 L N 0.599 121.862 121.223 0.067 0.000 2.334 12 L HA 0.604 4.951 4.340 0.012 0.000 0.276 12 L C 0.593 177.628 176.870 0.275 0.000 1.014 12 L CA -0.487 54.419 54.840 0.110 0.000 0.815 12 L CB 1.544 43.594 42.059 -0.015 0.000 1.268 12 L HN 0.249 nan 8.230 nan 0.000 0.428 13 E N 1.631 121.977 120.200 0.243 0.000 2.285 13 E HA 0.659 5.016 4.350 0.012 0.000 0.254 13 E C -1.227 175.506 176.600 0.222 0.000 1.011 13 E CA -0.711 55.803 56.400 0.189 0.000 0.873 13 E CB 2.287 32.041 29.700 0.089 0.000 1.229 13 E HN 0.461 nan 8.360 nan 0.000 0.422 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.177 4.170 0.012 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