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 2oc1_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 -1.665 114.035 115.700 -0.000 0.000 2.541 22 S HA 0.579 5.049 4.470 -0.000 0.000 0.271 22 S C -0.783 173.817 174.600 -0.000 0.000 1.133 22 S CA -0.426 57.774 58.200 -0.000 0.000 0.876 22 S CB 1.704 64.904 63.200 -0.000 0.000 1.105 22 S HN 1.061 9.371 8.310 -0.000 0.000 0.470 23 V N 4.520 124.434 119.914 -0.000 0.000 2.488 23 V HA 0.398 4.518 4.120 -0.000 0.000 0.277 23 V C 0.362 176.456 176.094 -0.000 0.000 1.046 23 V CA -0.413 61.887 62.300 -0.000 0.000 0.986 23 V CB 0.697 32.520 31.823 -0.000 0.000 0.989 23 V HN 0.679 8.869 8.190 -0.000 0.000 0.475 24 V N 3.656 123.570 119.914 -0.000 0.000 2.630 24 V HA 0.631 4.751 4.120 -0.000 0.000 0.305 24 V C -0.232 175.862 176.094 -0.000 0.000 1.046 24 V CA -0.884 61.416 62.300 -0.000 0.000 0.934 24 V CB 1.755 33.578 31.823 -0.000 0.000 1.003 24 V HN 0.632 8.822 8.190 -0.000 0.000 0.451 25 I N 4.248 124.818 120.570 -0.000 0.000 2.291 25 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 25 I C 1.125 177.242 176.117 -0.000 0.000 1.064 25 I CA -0.385 60.915 61.300 -0.000 0.000 1.269 25 I CB 1.712 39.712 38.000 -0.000 0.000 1.418 25 I HN 0.751 8.961 8.210 -0.000 0.000 0.485 26 V N 2.956 122.870 119.914 -0.000 0.000 3.406 26 V HA 0.506 4.626 4.120 -0.000 0.000 0.263 26 V C 0.782 176.876 176.094 -0.000 0.000 1.172 26 V CA 0.627 62.927 62.300 -0.000 0.000 1.140 26 V CB -0.668 31.155 31.823 -0.000 0.000 0.784 26 V HN 0.818 9.008 8.190 -0.000 0.000 0.467 27 G N -0.258 108.542 108.800 -0.000 0.000 2.441 27 G HA2 0.680 4.640 3.960 -0.000 0.000 0.294 27 G HA3 0.680 4.640 3.960 -0.000 0.000 0.294 27 G C -1.599 173.301 174.900 -0.000 0.000 1.393 27 G CA -1.205 43.895 45.100 -0.000 0.000 0.796 27 G HN 0.289 8.579 8.290 -0.000 0.000 0.494 28 R N -1.208 119.292 120.500 -0.000 0.000 2.740 28 R HA 0.720 5.060 4.340 -0.000 0.000 0.273 28 R C -1.032 175.268 176.300 -0.000 0.000 0.998 28 R CA -0.699 55.401 56.100 -0.000 0.000 0.900 28 R CB 2.623 32.923 30.300 -0.000 0.000 1.223 28 R HN 0.422 8.692 8.270 -0.000 0.000 0.466 29 I N 1.596 122.166 120.570 -0.000 0.000 2.466 29 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 29 I C -0.889 175.228 176.117 -0.000 0.000 1.026 29 I CA -1.088 60.212 61.300 -0.000 0.000 1.078 29 I CB 2.270 40.270 38.000 -0.000 0.000 1.249 29 I HN 0.253 8.463 8.210 -0.000 0.000 0.429 30 V N 7.650 127.564 119.914 -0.000 0.000 2.311 30 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 30 V C 0.904 176.998 176.094 -0.000 0.000 1.022 30 V CA -0.197 62.103 62.300 -0.000 0.000 0.830 30 V CB 1.164 32.987 31.823 -0.000 0.000 1.012 30 V HN 0.728 8.918 8.190 -0.000 0.000 0.452 31 L N 4.663 125.886 121.223 -0.000 0.000 2.129 31 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 31 L C 2.470 179.340 176.870 -0.000 0.000 1.087 31 L CA 1.952 56.792 54.840 -0.000 0.000 0.757 31 L CB -0.521 41.538 42.059 -0.000 0.000 0.896 31 L HN 0.882 9.112 8.230 -0.000 0.000 0.434 32 S N -0.829 114.871 115.700 -0.000 0.000 2.489 32 S HA 0.096 4.566 4.470 -0.000 0.000 0.228 32 S C 1.634 176.234 174.600 -0.000 0.000 0.995 32 S CA 0.437 58.637 58.200 -0.000 0.000 0.934 32 S CB 0.234 63.434 63.200 -0.000 0.000 0.771 32 S HN 0.560 8.870 8.310 -0.000 0.000 0.522 33 G N 1.413 110.213 108.800 -0.000 0.000 2.143 33 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.249 33 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.249 33 G C -0.021 174.879 174.900 -0.000 0.000 0.981 33 G CA 0.206 45.306 45.100 -0.000 0.000 0.665 33 G HN 0.735 9.025 8.290 -0.000 0.000 0.528 34 K N 1.929 122.329 120.400 -0.000 0.000 2.437 34 K HA 0.236 4.556 4.320 -0.000 0.000 0.277 34 K C -0.883 175.717 176.600 -0.000 0.000 1.073 34 K CA -0.422 55.865 56.287 -0.000 0.000 1.105 34 K CB 0.453 32.953 32.500 -0.000 0.000 0.881 34 K HN 0.292 8.542 8.250 -0.000 0.000 0.475 35 P HA 0.172 4.592 4.420 -0.000 0.000 0.272 35 P C -0.773 176.527 177.300 -0.000 0.000 1.230 35 P CA -0.140 62.960 63.100 -0.000 0.000 0.788 35 P CB 0.994 32.694 31.700 -0.000 0.000 0.949 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