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 2ww6_1_C DATA FIRST_RESID 1 DATA SEQUENCE GYIPEAPRDX QAYVRKXGEW VLLSTFL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.805 174.900 -0.159 0.000 0.946 1 G CA 0.000 44.965 45.100 -0.225 0.000 0.502 2 Y N 0.635 120.935 120.300 0.001 0.000 2.359 2 Y HA 0.474 5.025 4.550 0.001 0.000 0.330 2 Y C 1.466 177.377 175.900 0.018 0.000 1.143 2 Y CA -0.758 57.349 58.100 0.012 0.000 1.318 2 Y CB 0.590 39.062 38.460 0.021 0.000 1.234 2 Y HN 0.577 nan 8.280 nan 0.000 0.522 3 I N 2.264 122.956 120.570 0.204 0.000 2.677 3 I HA 0.662 4.834 4.170 0.003 0.000 0.305 3 I C -2.294 173.934 176.117 0.186 0.000 0.988 3 I CA -2.315 59.062 61.300 0.128 0.000 1.260 3 I CB 0.786 38.806 38.000 0.034 0.000 1.410 3 I HN 0.336 nan 8.210 nan 0.000 0.523 4 P HA 0.242 nan 4.420 nan 0.000 0.276 4 P C -0.832 176.670 177.300 0.337 0.000 1.244 4 P CA -0.370 62.859 63.100 0.214 0.000 0.801 4 P CB 0.515 32.318 31.700 0.173 0.000 1.006 5 E N 0.746 121.035 120.200 0.149 0.000 2.467 5 E HA 0.271 4.623 4.350 0.003 0.000 0.264 5 E C -0.192 176.284 176.600 -0.207 0.000 1.020 5 E CA -0.000 56.393 56.400 -0.011 0.000 0.945 5 E CB 0.118 29.777 29.700 -0.069 0.000 0.942 5 E HN 0.514 nan 8.360 nan 0.000 0.449 6 A N 4.904 127.241 122.820 -0.806 0.000 2.310 6 A HA 0.413 4.735 4.320 0.003 0.000 0.260 6 A C -2.098 175.041 177.584 -0.741 0.000 1.112 6 A CA -1.065 50.118 52.037 -1.424 0.000 0.804 6 A CB -0.470 17.433 19.000 -1.828 0.000 1.081 6 A HN 0.655 nan 8.150 nan 0.000 0.499 7 P HA 0.122 nan 4.420 nan 0.000 0.268 7 P C -0.154 176.967 177.300 -0.299 0.000 1.208 7 P CA 0.223 63.030 63.100 -0.488 0.000 0.777 7 P CB 0.316 31.683 31.700 -0.555 0.000 0.875 8 R N 0.823 121.232 120.500 -0.151 0.000 2.515 8 R HA 0.112 4.454 4.340 0.003 0.000 0.294 8 R C 0.349 176.633 176.300 -0.027 0.000 1.021 8 R CA -0.165 55.883 56.100 -0.086 0.000 1.081 8 R CB -0.229 30.026 30.300 -0.075 0.000 1.263 8 R HN 0.596 nan 8.270 nan 0.000 0.557 12 A N 0.924 123.671 122.820 -0.120 0.000 2.309 12 A HA 0.761 5.083 4.320 0.003 0.000 0.298 12 A C -1.577 175.871 177.584 -0.227 0.000 1.165 12 A CA 0.045 52.041 52.037 -0.068 0.000 0.821 12 A CB 0.280 19.261 19.000 -0.031 0.000 1.102 12 A HN 0.509 nan 8.150 nan 0.000 0.500 13 Y N 0.143 120.458 120.300 0.025 0.000 2.536 13 Y HA 0.536 5.088 4.550 0.003 0.000 0.347 13 Y C 0.348 176.412 175.900 0.273 0.000 1.000 13 Y CA -0.656 57.526 58.100 0.137 0.000 1.051 13 Y CB 2.449 40.940 38.460 0.051 0.000 1.259 13 Y HN 0.735 nan 8.280 nan 0.000 0.468 14 V N -0.283 119.945 119.914 0.523 0.000 3.126 14 V HA 0.775 4.897 4.120 0.003 0.000 0.314 14 V C -1.081 175.249 176.094 0.393 0.000 1.138 14 V CA -1.278 61.268 62.300 0.410 0.000 1.034 14 V CB 2.020 33.944 31.823 0.168 0.000 1.075 14 V HN 0.700 nan 8.190 nan 0.000 0.442 15 R N 1.809 122.363 120.500 0.090 0.000 2.346 15 R HA 0.750 5.092 4.340 0.003 0.000 0.311 15 R C -0.570 175.663 176.300 -0.113 0.000 0.983 15 R CA -0.194 55.778 56.100 -0.212 0.000 0.880 15 R CB 1.042 31.086 30.300 -0.427 0.000 1.100 15 R HN 1.050 nan 8.270 nan 0.000 0.453 19 E N -0.623 119.475 120.200 -0.169 0.000 2.429 19 E HA 0.444 4.796 4.350 0.003 0.000 0.276 19 E C -1.234 175.264 176.600 -0.171 0.000 0.953 19 E CA -0.843 55.480 56.400 -0.127 0.000 0.787 19 E CB 1.489 31.195 29.700 0.009 0.000 1.307 19 E HN 0.221 nan 8.360 nan 0.000 0.458 20 W N 0.743 122.077 121.300 0.056 0.000 2.351 20 W HA 0.462 5.123 4.660 0.002 0.000 0.311 20 W C -0.132 176.545 176.519 0.264 0.000 1.168 20 W CA -0.422 56.994 57.345 0.119 0.000 1.200 20 W CB 1.040 30.466 29.460 -0.057 0.000 1.221 20 W HN 0.019 nan 8.180 nan 0.000 0.519 21 V N 4.598 124.885 119.914 0.623 0.000 2.823 21 V HA 0.349 4.472 4.120 0.003 0.000 0.312 21 V C 0.051 176.369 176.094 0.375 0.000 1.072 21 V CA -1.418 61.160 62.300 0.465 0.000 0.937 21 V CB 1.756 33.795 31.823 0.359 0.000 1.013 21 V HN 0.325 nan 8.190 nan 0.000 0.430 22 L N 3.097 124.360 121.223 0.067 0.000 2.499 22 L HA 0.054 4.396 4.340 0.003 0.000 0.273 22 L C 1.446 178.316 176.870 0.001 0.000 1.195 22 L CA -0.053 54.631 54.840 -0.261 0.000 0.882 22 L CB 0.453 42.354 42.059 -0.264 0.000 1.133 22 L HN 0.672 nan 8.230 nan 0.000 0.483 23 L N 3.163 124.381 121.223 -0.009 0.000 2.079 23 L HA -0.224 4.118 4.340 0.003 0.000 0.210 23 L C 2.559 179.507 176.870 0.130 0.000 1.081 23 L CA 2.230 57.165 54.840 0.159 0.000 0.752 23 L CB -0.463 41.637 42.059 0.068 0.000 0.896 23 L HN 0.880 nan 8.230 nan 0.000 0.433 24 S N -2.837 112.849 115.700 -0.023 0.000 2.440 24 S HA -0.209 4.263 4.470 0.003 0.000 0.238 24 S C 1.855 176.389 174.600 -0.110 0.000 1.010 24 S CA 1.474 59.644 58.200 -0.050 0.000 0.972 24 S CB -1.321 61.832 63.200 -0.080 0.000 0.774 24 S HN 0.552 nan 8.310 nan 0.000 0.501 25 T N 1.414 115.828 114.554 -0.232 0.000 2.803 25 T HA 0.007 4.359 4.350 0.003 0.000 0.269 25 T C 0.684 175.030 174.700 -0.590 0.000 1.052 25 T CA 1.436 63.234 62.100 -0.503 0.000 1.136 25 T CB -0.446 67.929 68.868 -0.821 0.000 0.864 25 T HN 0.616 nan 8.240 nan 0.000 0.467 26 F N -0.142 119.802 119.950 -0.009 0.000 2.695 26 F HA 0.445 4.975 4.527 0.005 0.000 0.303 26 F C 0.782 176.580 175.800 -0.004 0.000 1.091 26 F CA -0.320 57.679 58.000 -0.002 0.000 1.300 26 F CB 0.033 39.035 39.000 0.004 0.000 1.071 26 F HN 0.030 nan 8.300 nan 0.000 0.578 27 L N 0.000 121.283 121.223 0.100 0.000 2.949 27 L HA 0.000 4.342 4.340 0.003 0.000 0.249 27 L CA 0.000 54.880 54.840 0.067 0.000 0.813 27 L CB 0.000 42.091 42.059 0.054 0.000 0.961 27 L HN 0.000 nan 8.230 nan 0.000 0.502