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 5gds_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 1.373 110.181 108.800 0.013 0.000 2.180 2 G HA2 -0.208 3.754 3.960 0.004 0.000 0.263 2 G HA3 -0.208 3.754 3.960 0.004 0.000 0.263 2 G C -0.336 174.576 174.900 0.021 0.000 0.989 2 G CA 0.876 45.984 45.100 0.013 0.000 0.692 2 G HN 1.444 nan 8.290 nan 0.000 0.526 3 L N 0.604 121.844 121.223 0.028 0.000 2.295 3 L HA 0.493 4.835 4.340 0.004 0.000 0.281 3 L C 0.842 177.745 176.870 0.056 0.000 1.018 3 L CA -0.934 53.930 54.840 0.040 0.000 0.841 3 L CB 1.284 43.362 42.059 0.032 0.000 1.218 3 L HN 0.056 nan 8.230 nan 0.000 0.424 4 R N 3.734 124.288 120.500 0.089 0.000 2.401 4 R HA 0.122 4.465 4.340 0.004 0.000 0.299 4 R C -1.498 174.868 176.300 0.110 0.000 1.064 4 R CA -1.517 54.661 56.100 0.130 0.000 1.000 4 R CB 0.495 30.934 30.300 0.231 0.000 0.973 4 R HN 0.312 nan 8.270 nan 0.000 0.438 5 P HA -0.184 nan 4.420 nan 0.000 0.216 5 P C 0.623 177.908 177.300 -0.025 0.000 1.150 5 P CA 1.427 64.540 63.100 0.022 0.000 0.843 5 P CB 0.197 31.905 31.700 0.014 0.000 0.787 6 L N -4.415 116.780 121.223 -0.047 0.000 2.592 6 L HA 0.127 4.470 4.340 0.004 0.000 0.227 6 L C 1.304 177.764 176.870 -0.683 0.000 1.127 6 L CA 0.414 55.054 54.840 -0.333 0.000 0.884 6 L CB -0.206 41.606 42.059 -0.411 0.000 1.065 6 L HN -0.059 nan 8.230 nan 0.000 0.457 7 F N -0.972 118.978 119.950 -0.000 0.000 1.939 7 F HA 0.143 4.670 4.527 -0.000 0.000 0.225 7 F C 2.124 177.924 175.800 -0.000 0.000 1.213 7 F CA -0.351 57.649 58.000 -0.000 0.000 1.303 7 F CB -0.338 38.662 39.000 -0.000 0.000 1.808 7 F HN -0.316 nan 8.300 nan 0.000 0.329 8 E N 1.333 121.650 120.200 0.197 0.000 2.065 8 E HA -0.203 4.149 4.350 0.004 0.000 0.201 8 E C 1.817 178.450 176.600 0.056 0.000 1.016 8 E CA 1.737 58.198 56.400 0.101 0.000 0.818 8 E CB -0.264 29.482 29.700 0.077 0.000 0.749 8 E HN 0.113 nan 8.360 nan 0.000 0.453 9 K N 0.427 120.854 120.400 0.045 0.000 2.211 9 K HA -0.136 4.186 4.320 0.004 0.000 0.204 9 K C 1.101 177.701 176.600 -0.000 0.000 1.047 9 K CA 1.185 57.482 56.287 0.018 0.000 0.935 9 K CB -0.047 32.460 32.500 0.011 0.000 0.728 9 K HN 0.178 nan 8.250 nan 0.000 0.452 10 K N -0.205 120.187 120.400 -0.013 0.000 2.438 10 K HA 0.129 4.451 4.320 0.004 0.000 0.205 10 K C 0.198 176.789 176.600 -0.015 0.000 1.033 10 K CA -0.037 56.232 56.287 -0.029 0.000 1.089 10 K CB 0.887 33.346 32.500 -0.069 0.000 0.857 10 K HN -0.125 nan 8.250 nan 0.000 0.522 11 S N 0.920 116.626 115.700 0.010 0.000 3.635 11 S HA -0.143 4.330 4.470 0.004 0.000 0.328 11 S C -0.119 174.499 174.600 0.031 0.000 1.135 11 S CA 0.289 58.503 58.200 0.024 0.000 0.942 11 S CB -1.298 61.911 63.200 0.015 0.000 0.930 11 S HN 0.315 nan 8.310 nan 0.000 0.512 12 L N 1.096 122.342 121.223 0.038 0.000 2.334 12 L HA 0.610 4.953 4.340 0.004 0.000 0.275 12 L C 0.898 177.899 176.870 0.218 0.000 1.036 12 L CA -0.749 54.133 54.840 0.070 0.000 0.807 12 L CB 1.137 43.172 42.059 -0.041 0.000 1.231 12 L HN 0.266 nan 8.230 nan 0.000 0.438 13 E N 0.473 120.800 120.200 0.211 0.000 2.803 13 E HA 0.735 5.087 4.350 0.004 0.000 0.250 13 E C -0.199 176.551 176.600 0.251 0.000 1.102 13 E CA -0.254 56.260 56.400 0.190 0.000 1.017 13 E CB 1.646 31.401 29.700 0.092 0.000 1.346 13 E HN 0.764 nan 8.360 nan 0.000 0.532 14 G N 0.442 109.241 108.800 -0.001 0.000 2.462 14 G HA2 -0.167 3.796 3.960 0.004 0.000 0.685 14 G HA3 -0.167 3.796 3.960 0.004 0.000 0.685 14 G C -0.453 174.448 174.900 0.001 0.000 1.295 14 G CA -0.270 44.829 45.100 -0.001 0.000 0.941 14 G HN 0.527 nan 8.290 nan 0.000 0.554 15 R N 0.000 120.501 120.500 0.002 0.000 2.786 15 R HA 0.000 4.343 4.340 0.004 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.302 30.300 0.004 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535