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 1rgq_1_D DATA FIRST_RESID 21 DATA SEQUENCE GSVVIVGRIV LSGKPAI 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 -1.988 113.712 115.700 -0.000 0.000 2.689 22 S HA 0.739 5.209 4.470 -0.000 0.000 0.306 22 S C -0.321 174.279 174.600 -0.000 0.000 1.104 22 S CA -0.473 57.727 58.200 -0.000 0.000 0.973 22 S CB 1.765 64.965 63.200 -0.000 0.000 1.121 22 S HN 0.805 9.115 8.310 -0.000 0.000 0.523 23 V N 3.298 123.212 119.914 -0.000 0.000 2.364 23 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 23 V C 0.040 176.134 176.094 -0.000 0.000 1.036 23 V CA -0.546 61.754 62.300 -0.000 0.000 0.880 23 V CB 0.680 32.503 31.823 -0.000 0.000 0.991 23 V HN 0.657 8.847 8.190 -0.000 0.000 0.460 24 V N 3.632 123.546 119.914 -0.000 0.000 2.713 24 V HA 0.640 4.760 4.120 -0.000 0.000 0.307 24 V C -0.167 175.927 176.094 -0.000 0.000 1.052 24 V CA -0.866 61.434 62.300 -0.000 0.000 0.967 24 V CB 1.804 33.627 31.823 -0.000 0.000 1.019 24 V HN 0.616 8.806 8.190 -0.000 0.000 0.459 25 I N 3.040 123.610 120.570 -0.000 0.000 2.315 25 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 25 I C 0.848 176.965 176.117 -0.000 0.000 1.006 25 I CA -0.498 60.802 61.300 -0.000 0.000 1.265 25 I CB 1.858 39.858 38.000 -0.000 0.000 1.387 25 I HN 0.711 8.921 8.210 -0.000 0.000 0.475 26 V N 2.458 122.372 119.914 -0.000 0.000 3.578 26 V HA 0.650 4.770 4.120 -0.000 0.000 0.290 26 V C 0.608 176.702 176.094 -0.000 0.000 1.376 26 V CA 0.253 62.553 62.300 -0.000 0.000 1.083 26 V CB -0.297 31.526 31.823 -0.000 0.000 0.911 26 V HN 0.844 9.034 8.190 -0.000 0.000 0.433 27 G N -0.019 108.781 108.800 -0.000 0.000 2.356 27 G HA2 0.636 4.596 3.960 -0.000 0.000 0.294 27 G HA3 0.636 4.596 3.960 -0.000 0.000 0.294 27 G C -1.627 173.273 174.900 -0.000 0.000 1.423 27 G CA -1.121 43.979 45.100 -0.000 0.000 0.806 27 G HN 0.236 8.526 8.290 -0.000 0.000 0.527 28 R N -1.072 119.428 120.500 -0.000 0.000 2.740 28 R HA 0.693 5.033 4.340 -0.000 0.000 0.273 28 R C -1.146 175.154 176.300 -0.000 0.000 0.998 28 R CA -0.814 55.286 56.100 -0.000 0.000 0.900 28 R CB 2.644 32.944 30.300 -0.000 0.000 1.223 28 R HN 0.411 8.681 8.270 -0.000 0.000 0.466 29 I N 2.339 122.909 120.570 -0.000 0.000 2.466 29 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 29 I C -0.406 175.711 176.117 -0.000 0.000 1.026 29 I CA -1.152 60.148 61.300 -0.000 0.000 1.078 29 I CB 2.231 40.231 38.000 -0.000 0.000 1.249 29 I HN 0.307 8.517 8.210 -0.000 0.000 0.429 30 V N 5.276 125.190 119.914 -0.000 0.000 2.407 30 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 30 V C 0.819 176.913 176.094 -0.000 0.000 1.037 30 V CA -0.587 61.713 62.300 -0.000 0.000 0.900 30 V CB 1.340 33.163 31.823 -0.000 0.000 0.983 30 V HN 0.721 8.911 8.190 -0.000 0.000 0.459 31 L N 3.373 124.596 121.223 -0.000 0.000 2.109 31 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 31 L C 2.729 179.599 176.870 -0.000 0.000 1.086 31 L CA 1.616 56.456 54.840 -0.000 0.000 0.760 31 L CB -0.328 41.731 42.059 -0.000 0.000 0.910 31 L HN 0.955 9.185 8.230 -0.000 0.000 0.437 32 S N -0.107 115.593 115.700 -0.000 0.000 2.442 32 S HA -0.070 4.400 4.470 -0.000 0.000 0.236 32 S C 1.639 176.239 174.600 -0.000 0.000 1.007 32 S CA 0.689 58.889 58.200 -0.000 0.000 0.965 32 S CB -0.431 62.769 63.200 -0.000 0.000 0.773 32 S HN 0.577 8.887 8.310 -0.000 0.000 0.504 33 G N 1.068 109.868 108.800 -0.000 0.000 2.147 33 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 33 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 33 G C -0.101 174.799 174.900 -0.000 0.000 1.005 33 G CA 0.224 45.324 45.100 -0.000 0.000 0.713 33 G HN 0.708 8.998 8.290 -0.000 0.000 0.515 34 K N 1.175 121.575 120.400 -0.000 0.000 2.402 34 K HA 0.289 4.609 4.320 -0.000 0.000 0.285 34 K C 0.370 176.970 176.600 -0.000 0.000 1.054 34 K CA -0.676 55.611 56.287 -0.000 0.000 1.001 34 K CB 0.720 33.220 32.500 -0.000 0.000 0.946 34 K HN 0.183 8.433 8.250 -0.000 0.000 0.473 35 P HA -0.065 4.355 4.420 -0.000 0.000 0.219 35 P C -0.727 176.573 177.300 -0.000 0.000 1.150 35 P CA 0.626 63.726 63.100 -0.000 0.000 0.814 35 P CB 0.071 31.771 31.700 -0.000 0.000 0.787 36 A N -0.639 122.181 122.820 -0.000 0.000 2.420 36 A HA -0.087 4.233 4.320 -0.000 0.000 0.680 36 A C 0.053 177.637 177.584 -0.000 0.000 0.159 36 A CA -0.317 51.720 52.037 -0.000 0.000 0.078 36 A CB -2.209 16.791 19.000 -0.000 0.000 3.939 36 A HN 0.184 8.334 8.150 -0.000 0.000 0.543 37 I N 0.000 120.570 120.570 -0.000 0.000 0.000 37 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 37 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 37 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 37 I HN 0.000 8.210 8.210 -0.000 0.000 0.000