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 3knx_1_B DATA FIRST_RESID 20 DATA SEQUENCE KGSVVIVGRI VLSGKPAIIP KK 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 20 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 20 K C 0.000 176.600 176.600 -0.000 0.000 0.988 20 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 20 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 21 G N 1.116 109.916 108.800 -0.000 0.000 2.651 21 G HA2 0.351 4.311 3.960 -0.000 0.000 0.260 21 G HA3 0.351 4.311 3.960 -0.000 0.000 0.260 21 G C -0.508 174.392 174.900 -0.000 0.000 1.216 21 G CA -0.434 44.666 45.100 -0.000 0.000 0.913 21 G HN 0.484 8.774 8.290 -0.000 0.000 0.535 22 S N -1.495 114.205 115.700 -0.000 0.000 2.632 22 S HA 0.368 4.838 4.470 -0.000 0.000 0.271 22 S C 0.246 174.846 174.600 -0.000 0.000 1.260 22 S CA -0.611 57.589 58.200 -0.000 0.000 1.010 22 S CB 1.755 64.955 63.200 -0.000 0.000 0.965 22 S HN 0.439 8.749 8.310 -0.000 0.000 0.534 23 V N 2.731 122.645 119.914 -0.000 0.000 2.555 23 V HA 0.214 4.334 4.120 -0.000 0.000 0.286 23 V C -0.081 176.013 176.094 -0.000 0.000 1.044 23 V CA -0.161 62.139 62.300 -0.000 0.000 1.026 23 V CB 0.880 32.703 31.823 -0.000 0.000 0.981 23 V HN 0.622 8.812 8.190 -0.000 0.000 0.480 24 V N 6.429 126.343 119.914 -0.000 0.000 2.495 24 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 24 V C 0.063 176.157 176.094 -0.000 0.000 1.031 24 V CA -0.628 61.672 62.300 -0.000 0.000 0.871 24 V CB 1.979 33.802 31.823 -0.000 0.000 0.988 24 V HN 0.654 8.844 8.190 -0.000 0.000 0.432 25 I N 5.251 125.821 120.570 -0.000 0.000 2.421 25 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 25 I C 1.065 177.182 176.117 -0.000 0.000 1.089 25 I CA 0.195 61.495 61.300 -0.000 0.000 1.354 25 I CB 1.196 39.196 38.000 -0.000 0.000 1.413 25 I HN 0.638 8.848 8.210 -0.000 0.000 0.513 26 V N 3.035 122.949 119.914 -0.000 0.000 3.621 26 V HA 0.597 4.717 4.120 -0.000 0.000 0.285 26 V C 0.644 176.738 176.094 -0.000 0.000 1.346 26 V CA 0.539 62.839 62.300 -0.000 0.000 1.104 26 V CB -0.226 31.597 31.823 -0.000 0.000 0.913 26 V HN 0.820 9.010 8.190 -0.000 0.000 0.432 27 G N 0.658 109.458 108.800 -0.000 0.000 2.489 27 G HA2 0.692 4.652 3.960 -0.000 0.000 0.305 27 G HA3 0.692 4.652 3.960 -0.000 0.000 0.305 27 G C -1.361 173.539 174.900 -0.000 0.000 1.311 27 G CA -0.644 44.456 45.100 -0.000 0.000 0.813 27 G HN 0.737 9.027 8.290 -0.000 0.000 0.480 28 R N -1.370 119.130 120.500 -0.000 0.000 2.680 28 R HA 0.756 5.096 4.340 -0.000 0.000 0.269 28 R C -1.811 174.489 176.300 -0.000 0.000 1.026 28 R CA -0.980 55.120 56.100 -0.000 0.000 0.889 28 R CB 1.525 31.825 30.300 -0.000 0.000 1.241 28 R HN 0.457 8.727 8.270 -0.000 0.000 0.463 29 I N 2.122 122.692 120.570 -0.000 0.000 2.436 29 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 29 I C -0.835 175.282 176.117 -0.000 0.000 1.010 29 I CA -1.328 59.972 61.300 -0.000 0.000 1.098 29 I CB 2.435 40.435 38.000 -0.000 0.000 1.266 29 I HN 0.346 8.556 8.210 -0.000 0.000 0.434 30 V N 7.255 127.169 119.914 -0.000 0.000 2.409 30 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 30 V C 0.588 176.682 176.094 -0.000 0.000 1.020 30 V CA -0.336 61.964 62.300 -0.000 0.000 0.848 30 V CB 1.757 33.580 31.823 -0.000 0.000 0.990 30 V HN 0.669 8.859 8.190 -0.000 0.000 0.430 31 L N 2.623 123.846 121.223 -0.000 0.000 2.463 31 L HA 0.040 4.380 4.340 -0.000 0.000 0.219 31 L C 2.189 179.059 176.870 -0.000 0.000 1.088 31 L CA 0.569 55.409 54.840 -0.000 0.000 0.849 31 L CB 0.169 42.228 42.059 -0.000 0.000 1.012 31 L HN 0.791 9.021 8.230 -0.000 0.000 0.468 32 S N -0.030 115.670 115.700 -0.000 0.000 2.603 32 S HA 0.039 4.509 4.470 -0.000 0.000 0.229 32 S C 1.195 175.795 174.600 -0.000 0.000 0.972 32 S CA 0.158 58.358 58.200 -0.000 0.000 0.935 32 S CB -0.784 62.416 63.200 -0.000 0.000 0.769 32 S HN 0.315 8.625 8.310 -0.000 0.000 0.536 33 G N 1.397 110.197 108.800 -0.000 0.000 2.403 33 G HA2 0.424 4.384 3.960 -0.000 0.000 0.259 33 G HA3 0.424 4.384 3.960 -0.000 0.000 0.259 33 G C -0.448 174.452 174.900 -0.000 0.000 1.244 33 G CA -0.643 44.457 45.100 -0.000 0.000 0.849 33 G HN 0.286 8.576 8.290 -0.000 0.000 0.532 34 K N 1.992 122.392 120.400 -0.000 0.000 2.267 34 K HA 0.358 4.678 4.320 -0.000 0.000 0.246 34 K C -2.330 174.270 176.600 -0.000 0.000 0.954 34 K CA -1.475 54.812 56.287 -0.000 0.000 0.824 34 K CB 1.722 34.222 32.500 -0.000 0.000 1.167 34 K HN 0.290 8.540 8.250 -0.000 0.000 0.431 35 P HA -0.037 4.383 4.420 -0.000 0.000 0.263 35 P C -1.395 175.905 177.300 -0.000 0.000 1.168 35 P CA 0.327 63.427 63.100 -0.000 0.000 0.759 35 P CB 0.438 32.138 31.700 -0.000 0.000 0.782 36 A N 2.810 125.630 122.820 -0.000 0.000 2.539 36 A HA 0.597 4.917 4.320 -0.000 0.000 0.296 36 A C -0.727 176.857 177.584 -0.000 0.000 1.073 36 A CA -0.771 51.266 52.037 -0.000 0.000 0.700 36 A CB 1.117 20.117 19.000 -0.000 0.000 1.296 36 A HN 0.481 8.631 8.150 -0.000 0.000 0.405 37 I N 2.509 123.079 120.570 -0.000 0.000 2.308 37 I HA 0.138 4.308 4.170 -0.000 0.000 0.293 37 I C -0.144 175.973 176.117 -0.000 0.000 1.078 37 I CA -0.088 61.212 61.300 -0.000 0.000 1.292 37 I CB 0.298 38.298 38.000 -0.000 0.000 1.423 37 I HN 0.461 8.671 8.210 -0.000 0.000 0.493 38 I N 9.436 130.006 120.570 -0.000 0.000 2.978 38 I HA -0.072 4.098 4.170 -0.000 0.000 0.293 38 I C -1.271 174.846 176.117 -0.000 0.000 1.218 38 I CA -0.897 60.403 61.300 -0.000 0.000 1.393 38 I CB -0.464 37.536 38.000 -0.000 0.000 1.394 38 I HN 0.411 8.621 8.210 -0.000 0.000 0.541 39 P HA 0.156 4.576 4.420 -0.000 0.000 0.272 39 P C -0.824 176.476 177.300 -0.000 0.000 1.240 39 P CA -0.339 62.761 63.100 -0.000 0.000 0.791 39 P CB 0.792 32.492 31.700 -0.000 0.000 0.978 40 K N 1.217 121.617 120.400 -0.000 0.000 2.123 40 K HA 0.462 4.782 4.320 -0.000 0.000 0.259 40 K C -0.043 176.557 176.600 -0.000 0.000 0.960 40 K CA -0.641 55.646 56.287 -0.000 0.000 0.872 40 K CB 1.303 33.803 32.500 -0.000 0.000 1.079 40 K HN 0.298 8.548 8.250 -0.000 0.000 0.440 41 K N 0.000 120.400 120.400 -0.000 0.000 2.780 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 41 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 41 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 41 K HN 0.000 8.250 8.250 -0.000 0.000 0.543