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 2pgq_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 0.014 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 0.009 0.000 2.134 2 G N 0.763 109.573 108.800 0.016 0.000 2.184 2 G HA2 -0.183 3.777 3.960 0.000 0.000 0.264 2 G HA3 -0.183 3.777 3.960 0.000 0.000 0.264 2 G C -0.379 174.536 174.900 0.025 0.000 0.975 2 G CA 0.662 45.772 45.100 0.016 0.000 0.642 2 G HN 1.355 nan 8.290 nan 0.000 0.536 3 L N 0.755 121.997 121.223 0.031 0.000 2.298 3 L HA 0.542 4.882 4.340 0.000 0.000 0.284 3 L C 0.674 177.579 176.870 0.058 0.000 1.013 3 L CA -0.910 53.956 54.840 0.043 0.000 0.824 3 L CB 1.404 43.483 42.059 0.033 0.000 1.221 3 L HN 0.079 nan 8.230 nan 0.000 0.418 4 R N 3.851 124.409 120.500 0.096 0.000 2.254 4 R HA 0.244 4.584 4.340 0.000 0.000 0.318 4 R C -1.709 174.650 176.300 0.099 0.000 1.031 4 R CA -1.647 54.530 56.100 0.129 0.000 0.905 4 R CB 0.977 31.431 30.300 0.256 0.000 1.050 4 R HN 0.287 nan 8.270 nan 0.000 0.456 5 P HA -0.168 nan 4.420 nan 0.000 0.216 5 P C 0.606 177.868 177.300 -0.063 0.000 1.150 5 P CA 1.350 64.449 63.100 -0.001 0.000 0.843 5 P CB 0.245 31.941 31.700 -0.007 0.000 0.787 6 L N -4.099 117.049 121.223 -0.125 0.000 2.592 6 L HA 0.126 4.466 4.340 0.000 0.000 0.227 6 L C 1.140 177.539 176.870 -0.785 0.000 1.127 6 L CA 0.380 54.973 54.840 -0.412 0.000 0.884 6 L CB -0.231 41.541 42.059 -0.479 0.000 1.065 6 L HN -0.028 nan 8.230 nan 0.000 0.457 7 F N -0.749 119.201 119.950 -0.000 0.000 1.996 7 F HA 0.131 4.658 4.527 -0.000 0.000 0.222 7 F C 2.128 177.928 175.800 -0.000 0.000 1.203 7 F CA -0.291 57.709 58.000 -0.000 0.000 1.296 7 F CB -0.227 38.773 39.000 -0.000 0.000 1.782 7 F HN -0.301 nan 8.300 nan 0.000 0.334 8 E N 1.102 121.431 120.200 0.215 0.000 2.097 8 E HA -0.184 4.166 4.350 0.000 0.000 0.196 8 E C 1.691 178.327 176.600 0.060 0.000 1.000 8 E CA 1.610 58.076 56.400 0.109 0.000 0.804 8 E CB -0.251 29.500 29.700 0.085 0.000 0.740 8 E HN 0.257 nan 8.360 nan 0.000 0.454 9 K N 0.086 120.512 120.400 0.043 0.000 2.362 9 K HA -0.039 4.281 4.320 0.000 0.000 0.200 9 K C 1.134 177.732 176.600 -0.003 0.000 1.046 9 K CA 0.770 57.066 56.287 0.015 0.000 0.952 9 K CB 0.102 32.605 32.500 0.006 0.000 0.753 9 K HN -0.011 nan 8.250 nan 0.000 0.466 10 K N 0.208 120.600 120.400 -0.014 0.000 2.399 10 K HA 0.133 4.453 4.320 0.000 0.000 0.204 10 K C -0.273 176.322 176.600 -0.008 0.000 1.023 10 K CA -0.022 56.247 56.287 -0.030 0.000 1.127 10 K CB 0.850 33.302 32.500 -0.080 0.000 0.856 10 K HN -0.114 nan 8.250 nan 0.000 0.514 11 S N 1.025 116.735 115.700 0.018 0.000 3.614 11 S HA -0.165 4.305 4.470 0.000 0.000 0.360 11 S C -0.301 174.325 174.600 0.043 0.000 1.023 11 S CA 0.576 58.794 58.200 0.031 0.000 1.114 11 S CB -1.343 61.868 63.200 0.018 0.000 0.907 11 S HN 0.320 nan 8.310 nan 0.000 0.470 12 L N 0.321 121.586 121.223 0.071 0.000 2.365 12 L HA 0.531 4.871 4.340 0.000 0.000 0.273 12 L C 0.816 177.824 176.870 0.229 0.000 1.000 12 L CA -0.733 54.171 54.840 0.107 0.000 0.819 12 L CB 1.618 43.705 42.059 0.047 0.000 1.284 12 L HN 0.185 nan 8.230 nan 0.000 0.418 13 E N 1.076 121.387 120.200 0.185 0.000 3.837 13 E HA 0.409 4.759 4.350 0.000 0.000 0.280 13 E C -1.157 175.562 176.600 0.198 0.000 1.282 13 E CA -0.557 55.935 56.400 0.154 0.000 1.431 13 E CB 0.601 30.340 29.700 0.066 0.000 1.509 13 E HN 0.544 nan 8.360 nan 0.000 0.728 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683