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 2hm6_10_A DATA FIRST_RESID 1 DATA SEQUENCE GSQITGTcPS VcSGDcYPEc PPGccGQVNL N 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.192 115.893 115.700 0.001 0.000 3.547 2 S HA -0.215 4.255 4.470 0.001 0.000 0.832 2 S C -1.315 173.287 174.600 0.002 0.000 1.254 2 S CA 0.468 58.669 58.200 0.001 0.000 0.991 2 S CB 1.143 64.344 63.200 0.001 0.000 0.544 2 S HN -0.113 8.197 8.310 0.001 0.000 0.369 3 Q N 1.670 121.472 119.800 0.003 0.000 2.274 3 Q HA 0.246 4.588 4.340 0.004 0.000 0.260 3 Q C -0.909 175.094 176.000 0.005 0.000 0.974 3 Q CA -0.123 55.682 55.803 0.004 0.000 0.876 3 Q CB 1.076 29.817 28.738 0.005 0.000 1.297 3 Q HN 0.076 8.348 8.270 0.003 0.000 0.446 4 I N -0.857 119.716 120.570 0.005 0.000 2.841 4 I HA 0.366 4.541 4.170 0.008 0.000 0.298 4 I C -1.241 174.880 176.117 0.006 0.000 1.304 4 I CA -0.428 60.876 61.300 0.006 0.000 1.019 4 I CB 1.944 39.947 38.000 0.006 0.000 1.282 4 I HN -0.265 7.948 8.210 0.005 0.000 0.432 5 T N 0.849 115.407 114.554 0.007 0.000 2.980 5 T HA 0.244 4.597 4.350 0.005 0.000 0.252 5 T C 0.293 174.997 174.700 0.006 0.000 0.962 5 T CA 0.365 62.468 62.100 0.006 0.000 0.932 5 T CB 1.442 70.314 68.868 0.007 0.000 1.188 5 T HN 0.709 8.954 8.240 0.008 0.000 0.500 6 G N 0.139 108.943 108.800 0.007 0.000 3.410 6 G HA2 0.174 4.137 3.960 0.006 0.000 0.127 6 G HA3 0.174 4.138 3.960 0.007 0.000 0.127 6 G C -0.973 173.931 174.900 0.008 0.000 1.332 6 G CA 0.449 45.553 45.100 0.007 0.000 1.156 6 G HN -0.164 8.131 8.290 0.008 0.000 0.591 7 T N -1.042 113.517 114.554 0.010 0.000 3.759 7 T HA 0.122 4.479 4.350 0.010 0.000 0.245 7 T C -1.016 173.694 174.700 0.016 0.000 0.867 7 T CA 0.643 62.749 62.100 0.011 0.000 1.116 7 T CB 1.105 69.979 68.868 0.010 0.000 1.028 7 T HN -0.024 8.222 8.240 0.010 0.000 0.381 8 c N 4.803 123.413 118.600 0.016 0.000 2.566 8 c HA 0.143 4.730 4.570 0.028 0.000 0.393 8 c C -2.107 171.999 174.090 0.027 0.000 1.309 8 c CA -2.175 54.167 56.329 0.023 0.000 1.801 8 c CB -1.200 41.321 42.510 0.018 0.000 2.493 8 c HN -0.115 8.123 8.230 0.013 0.000 0.575 9 P HA 0.015 4.456 4.420 0.036 0.000 0.266 9 P C -0.068 177.259 177.300 0.044 0.000 1.195 9 P CA -0.323 62.805 63.100 0.047 0.000 0.768 9 P CB 0.580 32.322 31.700 0.071 0.000 0.838 10 S N 4.789 120.509 115.700 0.034 0.000 2.407 10 S HA -0.407 4.071 4.470 0.013 0.000 0.235 10 S C 1.601 176.212 174.600 0.019 0.000 1.036 10 S CA 3.160 61.373 58.200 0.022 0.000 1.013 10 S CB -0.466 62.745 63.200 0.019 0.000 0.820 10 S HN 0.336 8.665 8.310 0.033 0.000 0.476 11 V N -4.119 115.827 119.914 0.052 0.000 2.568 11 V HA -0.410 3.716 4.120 0.010 0.000 0.253 11 V C 0.585 176.647 176.094 -0.054 0.000 1.072 11 V CA 2.437 64.767 62.300 0.049 0.000 1.084 11 V CB -0.800 31.175 31.823 0.253 0.000 0.676 11 V HN -0.243 7.960 8.190 0.074 0.031 0.469 12 c N -2.533 116.069 118.600 0.003 0.000 2.448 12 c HA -0.082 4.607 4.570 -0.080 -0.167 0.280 12 c C 1.154 175.211 174.090 -0.056 0.000 1.398 12 c CA 2.218 58.528 56.329 -0.030 0.000 1.774 12 c CB -2.111 40.412 42.510 0.021 0.000 1.888 12 c HN 0.475 8.564 8.230 0.045 0.168 0.519 13 S N -1.305 114.371 115.700 -0.040 0.000 2.383 13 S HA -0.158 4.292 4.470 -0.033 0.000 0.227 13 S C 0.986 175.550 174.600 -0.061 0.000 1.026 13 S CA 2.820 60.996 58.200 -0.038 0.000 0.981 13 S CB 0.310 63.497 63.200 -0.022 0.000 0.818 13 S HN -0.219 7.898 8.310 -0.024 0.179 0.472 14 G N 0.531 109.278 108.800 -0.088 0.000 2.680 14 G HA2 0.094 4.004 3.960 -0.084 0.000 0.224 14 G HA3 0.094 3.993 3.960 -0.101 0.000 0.224 14 G C -0.833 173.951 174.900 -0.193 0.000 1.454 14 G CA 0.106 45.139 45.100 -0.112 0.000 0.900 14 G HN -0.669 7.454 8.290 -0.083 0.117 0.570 15 D N 2.203 122.398 120.400 -0.342 0.000 2.336 15 D HA 0.027 4.438 4.640 -0.382 0.000 0.249 15 D C -0.024 175.856 176.300 -0.699 0.000 1.213 15 D CA 0.253 53.891 54.000 -0.604 0.000 0.870 15 D CB -0.061 40.136 40.800 -1.005 0.000 1.076 15 D HN -0.372 7.810 8.370 -0.315 0.000 0.483 16 c N 7.271 125.656 118.600 -0.358 0.000 2.694 16 c HA -0.058 4.422 4.570 -0.150 0.000 0.455 16 c C -1.079 172.967 174.090 -0.073 0.000 1.293 16 c CA -1.567 54.655 56.329 -0.178 0.000 1.614 16 c CB -2.958 39.500 42.510 -0.087 0.000 2.015 16 c HN 0.457 8.525 8.230 -0.270 0.000 0.608 17 Y N 0.619 120.919 120.300 -0.000 0.000 2.357 17 Y HA 0.104 4.654 4.550 -0.000 0.000 0.340 17 Y C -0.950 174.950 175.900 -0.000 0.000 1.260 17 Y CA -4.117 53.983 58.100 -0.000 0.000 1.425 17 Y CB -2.016 36.444 38.460 -0.000 0.000 1.326 17 Y HN -0.549 7.209 8.280 -0.709 0.097 0.580 18 P HA -0.316 4.150 4.420 0.076 0.000 0.220 18 P C -0.074 177.273 177.300 0.080 0.000 1.142 18 P CA 2.064 65.221 63.100 0.095 0.000 0.801 18 P CB 0.410 32.143 31.700 0.056 0.000 0.764 19 E N -3.270 116.988 120.200 0.097 0.000 2.204 19 E HA -0.125 4.232 4.350 0.010 0.000 0.194 19 E C 0.254 176.906 176.600 0.086 0.000 0.989 19 E CA 0.347 56.774 56.400 0.045 0.000 0.824 19 E CB 0.092 29.763 29.700 -0.048 0.000 0.756 19 E HN -0.205 8.167 8.360 0.147 0.076 0.477 20 c N 0.816 119.501 118.600 0.141 0.000 2.651 20 c HA 0.074 4.700 4.570 0.094 0.000 0.410 20 c C -1.389 172.734 174.090 0.056 0.000 1.372 20 c CA -1.305 55.083 56.329 0.098 0.000 1.707 20 c CB -1.279 41.285 42.510 0.090 0.000 2.501 20 c HN -0.085 8.124 8.230 0.205 0.144 0.598 21 P HA 0.224 4.659 4.420 0.025 0.000 0.275 21 P C -2.350 174.963 177.300 0.021 0.000 1.266 21 P CA -1.635 61.481 63.100 0.026 0.000 0.793 21 P CB -0.320 31.393 31.700 0.021 0.000 1.074 22 P HA -0.165 4.263 4.420 0.012 0.000 0.262 22 P C 0.579 177.885 177.300 0.010 0.000 1.199 22 P CA 1.237 64.344 63.100 0.012 0.000 0.763 22 P CB -0.669 31.036 31.700 0.010 0.000 0.790 23 G N 3.016 111.821 108.800 0.008 0.000 2.159 23 G HA2 -0.493 3.469 3.960 0.004 0.000 0.256 23 G HA3 -0.493 3.470 3.960 0.005 0.000 0.256 23 G C 0.377 175.281 174.900 0.006 0.000 0.977 23 G CA 0.176 45.280 45.100 0.006 0.000 0.652 23 G HN 0.461 8.756 8.290 0.008 0.000 0.531 24 c N -1.140 117.465 118.600 0.009 0.000 2.507 24 c HA 0.099 4.674 4.570 0.007 0.000 0.280 24 c C -0.345 173.745 174.090 0.001 0.000 1.345 24 c CA 0.751 57.085 56.329 0.009 0.000 1.736 24 c CB 0.065 42.586 42.510 0.018 0.000 2.060 24 c HN -0.305 7.884 8.230 0.012 0.048 0.498 25 c N -2.298 116.302 118.600 -0.001 0.000 3.170 25 c HA 0.381 4.942 4.570 -0.015 0.000 0.319 25 c C -1.985 172.099 174.090 -0.010 0.000 1.260 25 c CA -1.978 54.344 56.329 -0.012 0.000 1.374 25 c CB 2.181 44.676 42.510 -0.024 0.000 1.739 25 c HN -0.250 7.983 8.230 0.005 0.000 0.479 26 G N 0.775 109.566 108.800 -0.015 0.000 2.312 26 G HA2 0.002 3.955 3.960 -0.012 0.000 0.279 26 G HA3 0.002 3.958 3.960 -0.007 0.000 0.279 26 G C -1.354 173.538 174.900 -0.014 0.000 2.698 26 G CA 0.597 45.690 45.100 -0.012 0.000 0.764 26 G HN 0.147 8.425 8.290 -0.020 0.000 0.465 27 Q N 3.319 123.108 119.800 -0.018 0.000 2.831 27 Q HA 0.145 4.477 4.340 -0.014 0.000 0.366 27 Q C -1.596 174.395 176.000 -0.015 0.000 0.899 27 Q CA 0.162 55.955 55.803 -0.017 0.000 0.987 27 Q CB 0.705 29.429 28.738 -0.023 0.000 1.382 27 Q HN 0.227 8.484 8.270 -0.021 0.000 0.403 28 V N -2.448 117.460 119.914 -0.010 0.000 2.524 28 V HA 0.164 4.279 4.120 -0.009 0.000 0.297 28 V C -0.624 175.466 176.094 -0.006 0.000 1.035 28 V CA -0.781 61.514 62.300 -0.008 0.000 0.867 28 V CB 0.947 32.766 31.823 -0.007 0.000 1.004 28 V HN -0.452 7.733 8.190 -0.009 0.000 0.426 29 N N 4.737 123.434 118.700 -0.005 0.000 2.501 29 N HA -0.352 4.386 4.740 -0.004 0.000 0.291 29 N C -1.065 174.443 175.510 -0.004 0.000 1.304 29 N CA 0.561 53.608 53.050 -0.004 0.000 0.686 29 N CB 0.422 38.908 38.487 -0.003 0.000 0.924 29 N HN 0.354 8.730 8.380 -0.006 0.000 0.533 30 L N 2.390 123.610 121.223 -0.004 0.000 3.048 30 L HA 0.262 4.600 4.340 -0.004 0.000 0.234 30 L C -0.805 176.063 176.870 -0.003 0.000 1.318 30 L CA -0.043 54.795 54.840 -0.004 0.000 1.109 30 L CB -0.595 41.461 42.059 -0.005 0.000 1.480 30 L HN 0.183 8.410 8.230 -0.005 0.000 0.495 31 N N 0.000 118.698 118.700 -0.003 0.000 1.763 31 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 31 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 31 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 31 N HN 0.000 8.306 8.380 -0.003 0.072 0.667