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 2ian_1_R DATA FIRST_RESID 23 DATA SEQUENCE GELIGTLNAA KVPAD 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 23 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 23 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 23 G C 0.000 174.900 174.900 -0.000 0.000 0.946 23 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 E N -0.108 120.092 120.200 -0.000 0.000 2.437 24 E HA 0.354 4.704 4.350 -0.000 0.000 0.263 24 E C -0.087 176.513 176.600 -0.000 0.000 1.030 24 E CA -0.258 56.142 56.400 -0.000 0.000 0.934 24 E CB 0.427 30.128 29.700 -0.000 0.000 0.943 24 E HN 0.265 8.625 8.360 -0.000 0.000 0.444 25 L N 4.375 125.598 121.223 -0.000 0.000 2.397 25 L HA 0.296 4.636 4.340 -0.000 0.000 0.271 25 L C 0.111 176.981 176.870 -0.000 0.000 1.148 25 L CA 0.208 55.048 54.840 -0.000 0.000 0.825 25 L CB 0.531 42.590 42.059 -0.000 0.000 1.117 25 L HN 0.596 8.826 8.230 -0.000 0.000 0.456 26 I N 1.800 122.370 120.570 -0.000 0.000 2.385 26 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 26 I C 0.772 176.889 176.117 -0.000 0.000 0.988 26 I CA -0.273 61.027 61.300 -0.000 0.000 1.265 26 I CB 1.605 39.605 38.000 -0.000 0.000 1.388 26 I HN 0.670 8.880 8.210 -0.000 0.000 0.480 27 G N 3.497 112.297 108.800 -0.000 0.000 2.448 27 G HA2 0.508 4.468 3.960 -0.000 0.000 0.285 27 G HA3 0.508 4.468 3.960 -0.000 0.000 0.285 27 G C -0.635 174.265 174.900 -0.000 0.000 1.176 27 G CA -0.140 44.960 45.100 -0.000 0.000 0.852 27 G HN 0.484 8.774 8.290 -0.000 0.000 0.530 28 T N 0.740 115.294 114.554 -0.000 0.000 2.856 28 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 28 T C -0.834 173.866 174.700 -0.000 0.000 1.008 28 T CA -0.333 61.767 62.100 -0.000 0.000 0.997 28 T CB 1.561 70.429 68.868 -0.000 0.000 0.992 28 T HN 0.227 8.467 8.240 -0.000 0.000 0.454 29 L N 4.661 125.884 121.223 -0.000 0.000 2.295 29 L HA 0.460 4.800 4.340 -0.000 0.000 0.285 29 L C 0.368 177.238 176.870 -0.000 0.000 1.035 29 L CA -0.565 54.276 54.840 -0.000 0.000 0.806 29 L CB 0.834 42.893 42.059 -0.000 0.000 1.214 29 L HN 0.742 8.972 8.230 -0.000 0.000 0.426 30 N N 2.986 121.686 118.700 -0.000 0.000 2.515 30 N HA 0.582 5.322 4.740 -0.000 0.000 0.279 30 N C -0.648 174.862 175.510 -0.000 0.000 1.164 30 N CA -0.867 52.183 53.050 -0.000 0.000 0.982 30 N CB 1.351 39.838 38.487 -0.000 0.000 1.170 30 N HN 0.670 9.050 8.380 -0.000 0.000 0.474 31 A N 0.834 123.654 122.820 -0.000 0.000 2.404 31 A HA 0.472 4.792 4.320 -0.000 0.000 0.273 31 A C 0.423 178.007 177.584 -0.000 0.000 1.144 31 A CA -0.682 51.355 52.037 -0.000 0.000 0.806 31 A CB -0.215 18.785 19.000 -0.000 0.000 1.080 31 A HN 0.849 8.999 8.150 -0.000 0.000 0.509 32 A N 3.863 126.683 122.820 -0.000 0.000 2.450 32 A HA 0.401 4.721 4.320 -0.000 0.000 0.255 32 A C 0.457 178.041 177.584 -0.000 0.000 1.096 32 A CA -0.215 51.822 52.037 -0.000 0.000 0.778 32 A CB 0.029 19.029 19.000 -0.000 0.000 1.031 32 A HN 0.785 8.935 8.150 -0.000 0.000 0.494 33 K N 1.710 122.110 120.400 -0.000 0.000 2.322 33 K HA 0.332 4.652 4.320 -0.000 0.000 0.283 33 K C 0.306 176.906 176.600 -0.000 0.000 1.042 33 K CA -0.403 55.884 56.287 -0.000 0.000 0.958 33 K CB 1.058 33.558 32.500 -0.000 0.000 0.984 33 K HN 0.639 8.889 8.250 -0.000 0.000 0.473 34 V N 0.857 120.771 119.914 -0.000 0.000 2.924 34 V HA 0.245 4.365 4.120 -0.000 0.000 0.305 34 V C -1.735 174.359 176.094 -0.000 0.000 1.073 34 V CA -1.559 60.741 62.300 -0.000 0.000 1.098 34 V CB -0.110 31.713 31.823 -0.000 0.000 1.000 34 V HN 0.691 8.881 8.190 -0.000 0.000 0.484 35 P HA 0.352 4.772 4.420 -0.000 0.000 0.271 35 P C -0.138 177.162 177.300 -0.000 0.000 1.218 35 P CA -0.018 63.082 63.100 -0.000 0.000 0.780 35 P CB 0.720 32.420 31.700 -0.000 0.000 0.901 36 A N 2.680 125.500 122.820 -0.000 0.000 2.366 36 A HA 0.221 4.541 4.320 -0.000 0.000 0.249 36 A C 0.187 177.771 177.584 -0.000 0.000 1.084 36 A CA -0.415 51.622 52.037 -0.000 0.000 0.794 36 A CB -0.431 18.569 19.000 -0.000 0.000 1.034 36 A HN 0.629 8.779 8.150 -0.000 0.000 0.491 37 D N 0.000 120.400 120.400 -0.000 0.000 0.000 37 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 37 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 37 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 37 D HN 0.000 8.370 8.370 -0.000 0.000 0.000