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 3hym_1_G DATA FIRST_RESID 2 DATA SEQUENCE LRRKPTRLEL KLDDIEEFEN IRKD 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.870 176.870 0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 R N 1.965 122.465 120.500 -0.000 0.000 2.795 3 R HA 0.797 5.137 4.340 0.000 0.000 0.275 3 R C -1.234 175.066 176.300 -0.000 0.000 0.981 3 R CA -1.052 55.048 56.100 0.000 0.000 0.917 3 R CB 2.034 32.334 30.300 0.000 0.000 1.202 3 R HN 0.659 nan 8.270 nan 0.000 0.469 4 R N 1.001 121.501 120.500 -0.000 0.000 2.540 4 R HA 0.351 4.691 4.340 0.000 0.000 0.287 4 R C -0.518 175.782 176.300 -0.000 0.000 0.980 4 R CA -1.212 54.888 56.100 -0.000 0.000 0.966 4 R CB 0.846 31.145 30.300 -0.000 0.000 1.106 4 R HN 0.381 nan 8.270 nan 0.000 0.480 5 K N 1.466 121.866 120.400 -0.000 0.000 2.561 5 K HA 0.058 4.378 4.320 0.000 0.000 0.280 5 K C -2.141 174.459 176.600 -0.000 0.000 0.975 5 K CA -1.124 55.163 56.287 -0.000 0.000 1.024 5 K CB -0.501 31.999 32.500 -0.000 0.000 0.883 5 K HN 0.469 nan 8.250 nan 0.000 0.496 6 P HA -0.023 nan 4.420 nan 0.000 0.261 6 P C -0.222 177.078 177.300 0.000 0.000 1.203 6 P CA 0.084 63.184 63.100 0.000 0.000 0.767 6 P CB 0.115 31.816 31.700 0.000 0.000 0.785 7 T N 2.199 116.754 114.554 0.000 0.000 2.891 7 T HA -0.024 4.326 4.350 0.000 0.000 0.296 7 T C 0.235 174.936 174.700 0.000 0.000 1.025 7 T CA -0.239 61.861 62.100 0.000 0.000 1.149 7 T CB 0.369 69.237 68.868 0.000 0.000 1.007 7 T HN 0.308 nan 8.240 nan 0.000 0.528 8 R N 2.842 123.342 120.500 -0.000 0.000 2.393 8 R HA 0.526 4.866 4.340 0.000 0.000 0.310 8 R C -0.212 176.088 176.300 -0.000 0.000 0.968 8 R CA -0.861 55.239 56.100 -0.000 0.000 0.867 8 R CB 0.857 31.156 30.300 -0.001 0.000 1.124 8 R HN 0.698 nan 8.270 nan 0.000 0.450 9 L N 3.344 124.568 121.223 0.000 0.000 2.395 9 L HA 0.358 4.698 4.340 0.000 0.000 0.269 9 L C 0.259 177.129 176.870 -0.000 0.000 1.133 9 L CA -0.051 54.789 54.840 0.001 0.000 0.812 9 L CB 0.764 42.824 42.059 0.002 0.000 1.125 9 L HN 0.503 nan 8.230 nan 0.000 0.452 10 E N 2.268 122.468 120.200 -0.001 0.000 2.413 10 E HA 0.413 4.763 4.350 0.000 0.000 0.277 10 E C -1.176 175.423 176.600 -0.002 0.000 0.958 10 E CA -0.819 55.580 56.400 -0.002 0.000 0.779 10 E CB 2.558 32.257 29.700 -0.003 0.000 1.278 10 E HN 0.387 nan 8.360 nan 0.000 0.456 11 L N 2.570 123.790 121.223 -0.005 0.000 2.360 11 L HA 0.141 4.481 4.340 0.000 0.000 0.276 11 L C 0.541 177.407 176.870 -0.006 0.000 1.121 11 L CA -0.316 54.521 54.840 -0.005 0.000 0.845 11 L CB 0.205 42.258 42.059 -0.010 0.000 1.143 11 L HN 0.168 nan 8.230 nan 0.000 0.452 12 K N 3.992 124.390 120.400 -0.002 0.000 2.488 12 K HA 0.317 4.637 4.320 0.000 0.000 0.255 12 K C 0.753 177.351 176.600 -0.003 0.000 1.036 12 K CA -0.502 55.784 56.287 -0.002 0.000 0.990 12 K CB 0.615 33.117 32.500 0.002 0.000 1.304 12 K HN 0.493 nan 8.250 nan 0.000 0.505 13 L N 0.507 121.729 121.223 -0.002 0.000 2.515 13 L HA 0.015 4.355 4.340 0.000 0.000 0.223 13 L C 0.666 177.540 176.870 0.007 0.000 1.079 13 L CA 0.451 55.290 54.840 -0.002 0.000 0.857 13 L CB -0.118 41.939 42.059 -0.003 0.000 1.050 13 L HN 0.424 nan 8.230 nan 0.000 0.476 14 D N 0.110 120.516 120.400 0.010 0.000 2.348 14 D HA -0.123 4.517 4.640 0.000 0.000 0.216 14 D C 1.342 177.654 176.300 0.021 0.000 0.970 14 D CA 0.712 54.721 54.000 0.016 0.000 0.889 14 D CB 0.018 40.826 40.800 0.012 0.000 0.912 14 D HN 0.143 nan 8.370 nan 0.000 0.524 15 D N -0.119 120.292 120.400 0.018 0.000 2.289 15 D HA 0.047 4.687 4.640 0.000 0.000 0.207 15 D C 2.009 178.332 176.300 0.038 0.000 0.966 15 D CA 0.056 54.070 54.000 0.024 0.000 0.868 15 D CB 0.053 40.862 40.800 0.014 0.000 0.943 15 D HN 0.234 nan 8.370 nan 0.000 0.514 16 I N 1.045 121.635 120.570 0.033 0.000 2.454 16 I HA -0.235 3.935 4.170 0.000 0.000 0.254 16 I C 2.265 178.454 176.117 0.119 0.000 1.156 16 I CA 0.871 62.206 61.300 0.057 0.000 1.433 16 I CB -0.048 37.966 38.000 0.023 0.000 1.082 16 I HN 0.057 nan 8.210 nan 0.000 0.432 17 E N 1.380 121.627 120.200 0.080 0.000 2.219 17 E HA -0.289 4.061 4.350 0.000 0.000 0.198 17 E C 1.765 178.413 176.600 0.079 0.000 0.998 17 E CA 1.579 58.023 56.400 0.073 0.000 0.818 17 E CB 0.035 29.761 29.700 0.043 0.000 0.741 17 E HN 0.587 nan 8.360 nan 0.000 0.477 18 E N -0.243 120.011 120.200 0.089 0.000 2.077 18 E HA -0.185 4.165 4.350 0.000 0.000 0.193 18 E C 1.881 178.540 176.600 0.099 0.000 0.989 18 E CA 1.153 57.600 56.400 0.078 0.000 0.800 18 E CB -0.338 29.409 29.700 0.078 0.000 0.746 18 E HN 0.340 nan 8.360 nan 0.000 0.452 19 F N 2.416 122.366 119.950 -0.000 0.000 2.234 19 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 19 F C 2.055 177.855 175.800 -0.000 0.000 1.087 19 F CA 1.058 59.059 58.000 -0.000 0.000 1.340 19 F CB 0.227 39.227 39.000 -0.000 0.000 1.031 19 F HN -0.130 nan 8.300 nan 0.000 0.500 20 E N 0.650 120.925 120.200 0.124 0.000 2.017 20 E HA -0.225 4.125 4.350 0.000 0.000 0.193 20 E C 1.740 178.303 176.600 -0.063 0.000 0.997 20 E CA 1.463 57.883 56.400 0.034 0.000 0.804 20 E CB -0.934 28.806 29.700 0.066 0.000 0.757 20 E HN 0.458 nan 8.360 nan 0.000 0.448 21 N N 0.959 119.637 118.700 -0.037 0.000 2.443 21 N HA -0.103 4.637 4.740 0.000 0.000 0.184 21 N C 1.894 177.352 175.510 -0.087 0.000 1.037 21 N CA 0.434 53.456 53.050 -0.047 0.000 0.896 21 N CB -0.251 38.223 38.487 -0.021 0.000 0.959 21 N HN 0.204 nan 8.380 nan 0.000 0.442 22 I N 0.979 121.460 120.570 -0.149 0.000 2.353 22 I HA -0.152 4.018 4.170 0.000 0.000 0.248 22 I C 2.062 178.052 176.117 -0.211 0.000 1.119 22 I CA 0.607 61.793 61.300 -0.189 0.000 1.417 22 I CB 0.196 38.041 38.000 -0.258 0.000 1.078 22 I HN 0.090 nan 8.210 nan 0.000 0.421 23 R N 1.148 121.493 120.500 -0.259 0.000 2.078 23 R HA -0.130 4.210 4.340 0.000 0.000 0.224 23 R C 2.474 178.709 176.300 -0.108 0.000 1.149 23 R CA 1.682 57.669 56.100 -0.188 0.000 0.916 23 R CB -1.507 28.691 30.300 -0.171 0.000 0.821 23 R HN 0.169 nan 8.270 nan 0.000 0.434 24 K N 1.496 121.845 120.400 -0.085 0.000 2.107 24 K HA -0.229 4.091 4.320 0.000 0.000 0.211 24 K C 1.382 177.953 176.600 -0.047 0.000 1.049 24 K CA 2.373 58.628 56.287 -0.052 0.000 0.927 24 K CB -1.951 30.526 32.500 -0.038 0.000 0.714 24 K HN 0.706 nan 8.250 nan 0.000 0.452 25 D N 0.000 120.367 120.400 -0.055 0.000 6.856 25 D HA 0.000 4.640 4.640 0.000 0.000 0.175 25 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 25 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 25 D HN 0.000 nan 8.370 nan 0.000 0.683