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 2co1_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSFLPNSEQQ KSVDIVASSP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.828 174.900 -0.120 0.000 0.946 1 G CA 0.000 45.037 45.100 -0.104 0.000 0.502 2 S N -1.337 114.258 115.700 -0.175 0.000 2.565 2 S HA 0.784 5.255 4.470 0.000 0.000 0.269 2 S C -1.400 173.059 174.600 -0.234 0.000 1.153 2 S CA -0.856 57.255 58.200 -0.148 0.000 0.835 2 S CB 1.446 64.631 63.200 -0.025 0.000 1.122 2 S HN 0.726 nan 8.310 nan 0.000 0.462 3 F N 0.557 120.507 119.950 -0.000 0.000 2.377 3 F HA 0.586 5.113 4.527 -0.000 0.000 0.328 3 F C 0.007 175.807 175.800 -0.000 0.000 1.094 3 F CA -0.757 57.242 58.000 -0.000 0.000 1.093 3 F CB 1.064 40.064 39.000 -0.000 0.000 1.214 3 F HN 0.399 nan 8.300 nan 0.000 0.518 4 L N 5.223 126.569 121.223 0.205 0.000 2.335 4 L HA 0.313 4.653 4.340 0.000 0.000 0.268 4 L C -1.558 175.374 176.870 0.103 0.000 1.037 4 L CA -1.315 53.593 54.840 0.114 0.000 0.895 4 L CB 0.762 42.861 42.059 0.067 0.000 1.266 4 L HN 0.362 nan 8.230 nan 0.000 0.439 5 P HA -0.189 nan 4.420 nan 0.000 0.217 5 P C 0.764 178.082 177.300 0.031 0.000 1.151 5 P CA 1.373 64.499 63.100 0.045 0.000 0.849 5 P CB 0.249 31.968 31.700 0.031 0.000 0.787 6 N N -0.217 118.501 118.700 0.031 0.000 2.381 6 N HA -0.077 4.663 4.740 0.000 0.000 0.182 6 N C 1.681 177.204 175.510 0.023 0.000 1.025 6 N CA 1.453 54.517 53.050 0.022 0.000 0.888 6 N CB -0.517 37.981 38.487 0.019 0.000 0.965 6 N HN 0.312 nan 8.380 nan 0.000 0.438 7 S N -0.202 115.517 115.700 0.033 0.000 2.562 7 S HA -0.013 4.457 4.470 0.000 0.000 0.221 7 S C 0.674 175.293 174.600 0.032 0.000 0.975 7 S CA -0.180 58.040 58.200 0.033 0.000 0.918 7 S CB -0.027 63.199 63.200 0.042 0.000 0.772 7 S HN 0.257 nan 8.310 nan 0.000 0.531 8 E N 2.060 122.277 120.200 0.028 0.000 2.366 8 E HA 0.074 4.424 4.350 0.000 0.000 0.266 8 E C -0.511 176.095 176.600 0.009 0.000 1.015 8 E CA -0.010 56.401 56.400 0.017 0.000 0.906 8 E CB 0.300 30.001 29.700 0.001 0.000 0.979 8 E HN 0.555 nan 8.360 nan 0.000 0.443 9 Q N 3.877 123.683 119.800 0.009 0.000 2.323 9 Q HA 0.261 4.602 4.340 0.000 0.000 0.271 9 Q C -0.885 175.116 176.000 0.002 0.000 1.048 9 Q CA -0.791 55.015 55.803 0.005 0.000 0.792 9 Q CB 2.101 30.844 28.738 0.008 0.000 1.280 9 Q HN 0.506 nan 8.270 nan 0.000 0.441 10 Q N 1.828 121.627 119.800 -0.001 0.000 2.235 10 Q HA 0.411 4.751 4.340 0.000 0.000 0.250 10 Q C -1.354 174.646 176.000 -0.001 0.000 0.909 10 Q CA -0.210 55.592 55.803 -0.003 0.000 0.910 10 Q CB 1.296 30.031 28.738 -0.006 0.000 1.223 10 Q HN 0.526 nan 8.270 nan 0.000 0.432 11 K N 0.967 121.367 120.400 -0.000 0.000 2.525 11 K HA 0.422 4.742 4.320 0.000 0.000 0.254 11 K C -1.953 174.647 176.600 0.000 0.000 0.934 11 K CA -0.433 55.855 56.287 0.001 0.000 0.802 11 K CB 1.753 34.255 32.500 0.003 0.000 1.295 11 K HN 0.667 nan 8.250 nan 0.000 0.433 12 S N 1.233 116.933 115.700 0.000 0.000 2.546 12 S HA 0.794 5.264 4.470 0.000 0.000 0.274 12 S C -0.827 173.773 174.600 0.000 0.000 1.121 12 S CA -0.762 57.438 58.200 -0.000 0.000 0.887 12 S CB 1.434 64.633 63.200 -0.001 0.000 1.094 12 S HN 0.629 nan 8.310 nan 0.000 0.474 13 V N -1.764 118.150 119.914 0.000 0.000 3.078 13 V HA 0.735 4.855 4.120 0.000 0.000 0.311 13 V C -1.732 174.362 176.094 0.000 0.000 1.138 13 V CA -1.012 61.288 62.300 0.001 0.000 1.007 13 V CB 1.919 33.742 31.823 0.001 0.000 1.045 13 V HN 0.798 nan 8.190 nan 0.000 0.432 14 D N 2.830 123.231 120.400 0.000 0.000 2.232 14 D HA 0.570 5.210 4.640 0.000 0.000 0.242 14 D C -0.334 175.967 176.300 0.000 0.000 1.093 14 D CA -0.049 53.952 54.000 0.000 0.000 0.845 14 D CB 1.592 42.392 40.800 0.000 0.000 1.124 14 D HN 0.463 nan 8.370 nan 0.000 0.467 15 I N 2.058 122.628 120.570 0.000 0.000 2.437 15 I HA 0.293 4.463 4.170 0.000 0.000 0.298 15 I C 0.063 176.180 176.117 0.000 0.000 0.984 15 I CA -0.826 60.474 61.300 0.000 0.000 1.214 15 I CB 1.569 39.569 38.000 0.001 0.000 1.365 15 I HN 0.008 nan 8.210 nan 0.000 0.469 16 V N 4.965 124.879 119.914 0.000 0.000 2.407 16 V HA 0.568 4.688 4.120 0.000 0.000 0.291 16 V C 0.308 176.402 176.094 0.000 0.000 1.018 16 V CA -0.830 61.470 62.300 0.000 0.000 0.842 16 V CB 1.474 33.297 31.823 0.000 0.000 0.996 16 V HN 0.855 nan 8.190 nan 0.000 0.426 17 A N 3.633 126.453 122.820 0.000 0.000 2.276 17 A HA 0.760 5.081 4.320 0.000 0.000 0.300 17 A C 0.211 177.795 177.584 0.000 0.000 1.235 17 A CA -0.160 51.877 52.037 0.000 0.000 0.867 17 A CB 0.699 19.699 19.000 0.000 0.000 1.137 17 A HN 0.684 nan 8.150 nan 0.000 0.527 18 S N 0.961 116.661 115.700 0.000 0.000 2.537 18 S HA 0.460 4.930 4.470 0.000 0.000 0.301 18 S C 0.269 174.869 174.600 0.000 0.000 1.092 18 S CA -0.451 57.749 58.200 0.000 0.000 1.048 18 S CB 1.314 64.514 63.200 0.000 0.000 1.053 18 S HN 0.719 nan 8.310 nan 0.000 0.501 19 S N 3.439 119.139 115.700 0.000 0.000 2.466 19 S HA 0.588 5.058 4.470 0.000 0.000 0.286 19 S C -0.647 173.953 174.600 0.000 0.000 1.221 19 S CA -0.278 57.922 58.200 0.000 0.000 1.091 19 S CB -0.173 63.027 63.200 0.000 0.000 0.956 19 S HN 0.960 nan 8.310 nan 0.000 0.501 20 P HA 0.000 nan 4.420 nan 0.000 0.000 20 P CA 0.000 nan 63.100 nan 0.000 0.000 20 P CB 0.000 nan 31.700 nan 0.000 0.000