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 3lon_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 -1.368 114.332 115.700 -0.000 0.000 2.549 22 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 22 S C -0.440 174.160 174.600 -0.000 0.000 1.109 22 S CA -0.460 57.740 58.200 -0.000 0.000 0.905 22 S CB 1.839 65.039 63.200 -0.000 0.000 1.081 22 S HN 0.926 9.236 8.310 -0.000 0.000 0.477 23 V N 4.279 124.193 119.914 -0.000 0.000 2.461 23 V HA 0.470 4.590 4.120 -0.000 0.000 0.275 23 V C 0.210 176.304 176.094 -0.000 0.000 1.047 23 V CA -0.355 61.945 62.300 -0.000 0.000 0.955 23 V CB 0.960 32.783 31.823 -0.000 0.000 0.988 23 V HN 0.687 8.877 8.190 -0.000 0.000 0.471 24 V N 3.868 123.782 119.914 -0.000 0.000 2.715 24 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 24 V C -0.347 175.747 176.094 -0.000 0.000 1.054 24 V CA -0.928 61.372 62.300 -0.000 0.000 0.928 24 V CB 1.901 33.724 31.823 -0.000 0.000 1.007 24 V HN 0.634 8.824 8.190 -0.000 0.000 0.437 25 I N 4.171 124.741 120.570 -0.000 0.000 2.337 25 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 25 I C 1.070 177.187 176.117 -0.000 0.000 1.046 25 I CA -0.195 61.105 61.300 -0.000 0.000 1.324 25 I CB 1.762 39.762 38.000 -0.000 0.000 1.409 25 I HN 0.761 8.971 8.210 -0.000 0.000 0.494 26 V N 2.830 122.744 119.914 -0.000 0.000 3.660 26 V HA 0.631 4.751 4.120 -0.000 0.000 0.276 26 V C 0.625 176.719 176.094 -0.000 0.000 1.317 26 V CA 0.472 62.772 62.300 -0.000 0.000 1.097 26 V CB -0.260 31.563 31.823 -0.000 0.000 0.863 26 V HN 0.833 9.023 8.190 -0.000 0.000 0.438 27 G N -0.016 108.784 108.800 -0.000 0.000 2.441 27 G HA2 0.690 4.650 3.960 -0.000 0.000 0.294 27 G HA3 0.690 4.650 3.960 -0.000 0.000 0.294 27 G C -1.666 173.234 174.900 -0.000 0.000 1.393 27 G CA -1.153 43.947 45.100 -0.000 0.000 0.796 27 G HN 0.300 8.590 8.290 -0.000 0.000 0.494 28 R N -1.213 119.287 120.500 -0.000 0.000 2.707 28 R HA 0.688 5.028 4.340 -0.000 0.000 0.272 28 R C -1.087 175.213 176.300 -0.000 0.000 1.011 28 R CA -0.670 55.430 56.100 -0.000 0.000 0.893 28 R CB 2.540 32.840 30.300 -0.000 0.000 1.233 28 R HN 0.446 8.716 8.270 -0.000 0.000 0.464 29 I N 1.565 122.135 120.570 -0.000 0.000 2.465 29 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 29 I C -0.857 175.260 176.117 -0.000 0.000 1.014 29 I CA -1.163 60.137 61.300 -0.000 0.000 1.093 29 I CB 2.301 40.301 38.000 -0.000 0.000 1.267 29 I HN 0.253 8.463 8.210 -0.000 0.000 0.431 30 V N 7.492 127.406 119.914 -0.000 0.000 2.328 30 V HA 0.286 4.406 4.120 -0.000 0.000 0.278 30 V C 0.820 176.914 176.094 -0.000 0.000 1.021 30 V CA -0.230 62.071 62.300 -0.000 0.000 0.838 30 V CB 1.285 33.108 31.823 -0.000 0.000 0.999 30 V HN 0.734 8.924 8.190 -0.000 0.000 0.447 31 L N 4.679 125.902 121.223 -0.000 0.000 2.127 31 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 31 L C 2.444 179.314 176.870 -0.000 0.000 1.089 31 L CA 1.918 56.758 54.840 -0.000 0.000 0.757 31 L CB -0.442 41.617 42.059 -0.000 0.000 0.899 31 L HN 0.891 9.121 8.230 -0.000 0.000 0.434 32 S N -0.848 114.852 115.700 -0.000 0.000 2.527 32 S HA 0.110 4.580 4.470 -0.000 0.000 0.222 32 S C 1.598 176.198 174.600 -0.000 0.000 0.985 32 S CA 0.379 58.579 58.200 -0.000 0.000 0.921 32 S CB 0.239 63.439 63.200 -0.000 0.000 0.772 32 S HN 0.540 8.850 8.310 -0.000 0.000 0.529 33 G N 1.524 110.324 108.800 -0.000 0.000 2.143 33 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.248 33 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.248 33 G C -0.063 174.837 174.900 -0.000 0.000 0.991 33 G CA 0.235 45.335 45.100 -0.000 0.000 0.689 33 G HN 0.726 9.016 8.290 -0.000 0.000 0.522 34 K N 0.721 121.121 120.400 -0.000 0.000 2.453 34 K HA 0.271 4.591 4.320 -0.000 0.000 0.280 34 K C -0.391 176.209 176.600 -0.000 0.000 1.045 34 K CA -0.324 55.962 56.287 -0.000 0.000 1.059 34 K CB 0.645 33.145 32.500 -0.000 0.000 0.901 34 K HN 0.178 8.428 8.250 -0.000 0.000 0.475 35 P HA 0.065 4.485 4.420 -0.000 0.000 0.214 35 P C -0.450 176.850 177.300 -0.000 0.000 1.163 35 P CA 0.440 63.540 63.100 -0.000 0.000 0.881 35 P CB 0.077 31.777 31.700 -0.000 0.000 0.775 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