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 2oc7_1_D DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPA 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 21 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 21 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 21 G C 0.000 174.900 174.900 -0.000 0.000 0.946 21 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 S N -1.551 114.149 115.700 -0.000 0.000 2.599 22 S HA 0.680 5.150 4.470 -0.000 0.000 0.287 22 S C -0.185 174.415 174.600 -0.000 0.000 1.105 22 S CA -0.514 57.686 58.200 -0.000 0.000 0.899 22 S CB 1.944 65.144 63.200 -0.000 0.000 1.100 22 S HN 0.786 9.096 8.310 -0.000 0.000 0.482 23 V N 2.791 122.705 119.914 -0.000 0.000 2.488 23 V HA 0.313 4.433 4.120 -0.000 0.000 0.277 23 V C -0.244 175.850 176.094 -0.000 0.000 1.046 23 V CA -0.271 62.029 62.300 -0.000 0.000 0.986 23 V CB 0.931 32.754 31.823 -0.000 0.000 0.989 23 V HN 0.616 8.806 8.190 -0.000 0.000 0.475 24 V N 6.517 126.431 119.914 -0.000 0.000 2.459 24 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 24 V C 0.041 176.135 176.094 -0.000 0.000 1.029 24 V CA -0.600 61.700 62.300 -0.000 0.000 0.874 24 V CB 1.854 33.676 31.823 -0.000 0.000 0.985 24 V HN 0.674 8.864 8.190 -0.000 0.000 0.438 25 I N 5.187 125.757 120.570 -0.000 0.000 2.363 25 I HA 0.095 4.265 4.170 -0.000 0.000 0.292 25 I C 1.044 177.161 176.117 -0.000 0.000 1.075 25 I CA 0.064 61.364 61.300 -0.000 0.000 1.333 25 I CB 1.160 39.160 38.000 -0.000 0.000 1.415 25 I HN 0.616 8.826 8.210 -0.000 0.000 0.502 26 V N 2.796 122.710 119.914 -0.000 0.000 3.647 26 V HA 0.606 4.726 4.120 -0.000 0.000 0.279 26 V C 0.721 176.815 176.094 -0.000 0.000 1.314 26 V CA 0.358 62.658 62.300 -0.000 0.000 1.125 26 V CB -0.641 31.181 31.823 -0.000 0.000 0.907 26 V HN 0.840 9.030 8.190 -0.000 0.000 0.434 27 G N -0.102 108.698 108.800 -0.000 0.000 2.451 27 G HA2 0.676 4.636 3.960 -0.000 0.000 0.292 27 G HA3 0.676 4.636 3.960 -0.000 0.000 0.292 27 G C -1.600 173.300 174.900 -0.000 0.000 1.427 27 G CA -1.168 43.932 45.100 -0.000 0.000 0.792 27 G HN 0.244 8.534 8.290 -0.000 0.000 0.498 28 R N -1.141 119.359 120.500 -0.000 0.000 2.740 28 R HA 0.718 5.058 4.340 -0.000 0.000 0.273 28 R C -1.076 175.224 176.300 -0.000 0.000 0.998 28 R CA -0.727 55.373 56.100 -0.000 0.000 0.900 28 R CB 2.687 32.987 30.300 -0.000 0.000 1.223 28 R HN 0.410 8.680 8.270 -0.000 0.000 0.466 29 I N 1.830 122.400 120.570 -0.000 0.000 2.447 29 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 29 I C -0.926 175.191 176.117 -0.000 0.000 1.023 29 I CA -0.991 60.309 61.300 -0.000 0.000 1.083 29 I CB 2.239 40.239 38.000 -0.000 0.000 1.245 29 I HN 0.261 8.471 8.210 -0.000 0.000 0.434 30 V N 7.762 127.676 119.914 -0.000 0.000 2.333 30 V HA 0.270 4.390 4.120 -0.000 0.000 0.274 30 V C 0.882 176.976 176.094 -0.000 0.000 1.028 30 V CA -0.160 62.140 62.300 -0.000 0.000 0.851 30 V CB 1.216 33.039 31.823 -0.000 0.000 1.000 30 V HN 0.721 8.911 8.190 -0.000 0.000 0.456 31 L N 4.890 126.113 121.223 -0.000 0.000 2.191 31 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 31 L C 2.435 179.305 176.870 -0.000 0.000 1.103 31 L CA 1.658 56.498 54.840 -0.000 0.000 0.769 31 L CB -0.511 41.548 42.059 -0.000 0.000 0.908 31 L HN 0.876 9.106 8.230 -0.000 0.000 0.438 32 S N -0.697 115.003 115.700 -0.000 0.000 2.527 32 S HA 0.117 4.587 4.470 -0.000 0.000 0.222 32 S C 1.655 176.255 174.600 -0.000 0.000 0.985 32 S CA 0.442 58.642 58.200 -0.000 0.000 0.921 32 S CB 0.279 63.479 63.200 -0.000 0.000 0.772 32 S HN 0.541 8.851 8.310 -0.000 0.000 0.529 33 G N 1.387 110.187 108.800 -0.000 0.000 2.157 33 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 33 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 33 G C -0.003 174.897 174.900 -0.000 0.000 0.979 33 G CA 0.230 45.330 45.100 -0.000 0.000 0.650 33 G HN 0.793 9.083 8.290 -0.000 0.000 0.529 34 K N 1.387 121.787 120.400 -0.000 0.000 2.466 34 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 34 K C -0.114 176.486 176.600 -0.000 0.000 1.048 34 K CA 0.005 56.292 56.287 -0.000 0.000 1.088 34 K CB 0.711 33.211 32.500 -0.000 0.000 0.884 34 K HN 0.211 8.461 8.250 -0.000 0.000 0.478 35 P HA 0.059 4.479 4.420 -0.000 0.000 0.236 35 P C 0.059 177.359 177.300 -0.000 0.000 1.174 35 P CA 0.057 63.157 63.100 -0.000 0.000 0.840 35 P CB 0.172 31.872 31.700 -0.000 0.000 0.947 36 A N 0.000 122.820 122.820 -0.000 0.000 2.254 36 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 36 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 36 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 36 A HN 0.000 8.150 8.150 -0.000 0.000 0.486