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 1n1l_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 -0.339 115.361 115.700 -0.000 0.000 2.584 22 S HA 0.490 4.960 4.470 -0.000 0.000 0.273 22 S C 0.819 175.419 174.600 -0.000 0.000 1.311 22 S CA -0.458 57.742 58.200 -0.000 0.000 1.034 22 S CB 1.328 64.528 63.200 -0.000 0.000 0.939 22 S HN 0.665 8.975 8.310 -0.000 0.000 0.513 23 V N 4.226 124.140 119.914 -0.000 0.000 2.521 23 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 23 V C 0.099 176.193 176.094 -0.000 0.000 1.034 23 V CA -0.067 62.233 62.300 -0.000 0.000 1.045 23 V CB 0.707 32.530 31.823 -0.000 0.000 0.974 23 V HN 0.590 8.780 8.190 -0.000 0.000 0.480 24 V N 6.766 126.680 119.914 -0.000 0.000 2.547 24 V HA 0.438 4.558 4.120 -0.000 0.000 0.299 24 V C 0.093 176.187 176.094 -0.000 0.000 1.040 24 V CA -0.621 61.679 62.300 -0.000 0.000 0.913 24 V CB 1.969 33.791 31.823 -0.000 0.000 0.992 24 V HN 0.649 8.839 8.190 -0.000 0.000 0.449 25 I N 4.681 125.251 120.570 -0.000 0.000 2.337 25 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 25 I C 0.972 177.089 176.117 -0.000 0.000 1.046 25 I CA 0.061 61.361 61.300 -0.000 0.000 1.324 25 I CB 1.511 39.511 38.000 -0.000 0.000 1.409 25 I HN 0.626 8.836 8.210 -0.000 0.000 0.494 26 V N 2.937 122.851 119.914 -0.000 0.000 3.660 26 V HA 0.614 4.734 4.120 -0.000 0.000 0.276 26 V C 0.652 176.746 176.094 -0.000 0.000 1.317 26 V CA 0.459 62.759 62.300 -0.000 0.000 1.097 26 V CB -0.278 31.545 31.823 -0.000 0.000 0.863 26 V HN 0.809 8.999 8.190 -0.000 0.000 0.438 27 G N -0.150 108.650 108.800 -0.000 0.000 2.451 27 G HA2 0.630 4.590 3.960 -0.000 0.000 0.292 27 G HA3 0.630 4.590 3.960 -0.000 0.000 0.292 27 G C -1.596 173.304 174.900 -0.000 0.000 1.427 27 G CA -1.131 43.969 45.100 -0.000 0.000 0.792 27 G HN 0.247 8.537 8.290 -0.000 0.000 0.498 28 R N -1.015 119.485 120.500 -0.000 0.000 2.837 28 R HA 0.725 5.065 4.340 -0.000 0.000 0.271 28 R C -1.084 175.216 176.300 -0.000 0.000 0.993 28 R CA -0.862 55.238 56.100 -0.000 0.000 0.931 28 R CB 2.657 32.957 30.300 -0.000 0.000 1.206 28 R HN 0.400 8.670 8.270 -0.000 0.000 0.474 29 I N 1.426 121.996 120.570 -0.000 0.000 2.466 29 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 29 I C -0.769 175.348 176.117 -0.000 0.000 1.026 29 I CA -0.990 60.310 61.300 -0.000 0.000 1.078 29 I CB 2.334 40.334 38.000 -0.000 0.000 1.249 29 I HN 0.220 8.430 8.210 -0.000 0.000 0.429 30 V N 7.519 127.433 119.914 -0.000 0.000 2.364 30 V HA 0.291 4.411 4.120 -0.000 0.000 0.272 30 V C 0.808 176.902 176.094 -0.000 0.000 1.036 30 V CA -0.127 62.172 62.300 -0.000 0.000 0.880 30 V CB 1.368 33.191 31.823 -0.000 0.000 0.991 30 V HN 0.731 8.921 8.190 -0.000 0.000 0.460 31 L N 4.818 126.041 121.223 -0.000 0.000 2.275 31 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 31 L C 2.393 179.263 176.870 -0.000 0.000 1.119 31 L CA 1.593 56.433 54.840 -0.000 0.000 0.790 31 L CB -0.262 41.797 42.059 -0.000 0.000 0.919 31 L HN 0.909 9.139 8.230 -0.000 0.000 0.443 32 S N -1.031 114.669 115.700 -0.000 0.000 2.528 32 S HA 0.103 4.573 4.470 -0.000 0.000 0.219 32 S C 1.630 176.230 174.600 -0.000 0.000 0.985 32 S CA 0.457 58.657 58.200 -0.000 0.000 0.914 32 S CB 0.426 63.626 63.200 -0.000 0.000 0.776 32 S HN 0.503 8.813 8.310 -0.000 0.000 0.526 33 G N 1.480 110.280 108.800 -0.000 0.000 2.159 33 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 33 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 33 G C -0.000 174.900 174.900 -0.000 0.000 0.977 33 G CA 0.298 45.398 45.100 -0.000 0.000 0.652 33 G HN 0.729 9.019 8.290 -0.000 0.000 0.531 34 K N 1.526 121.926 120.400 -0.000 0.000 2.466 34 K HA 0.259 4.579 4.320 -0.000 0.000 0.278 34 K C -1.432 175.168 176.600 -0.000 0.000 1.048 34 K CA -0.329 55.958 56.287 -0.000 0.000 1.088 34 K CB 0.434 32.934 32.500 -0.000 0.000 0.884 34 K HN 0.256 8.506 8.250 -0.000 0.000 0.478 35 P HA 0.224 4.644 4.420 -0.000 0.000 0.283 35 P C -0.944 176.356 177.300 -0.000 0.000 1.278 35 P CA -0.723 62.377 63.100 -0.000 0.000 0.834 35 P CB 0.968 32.668 31.700 -0.000 0.000 1.150 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