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_C DATA FIRST_RESID 2 DATA SEQUENCE LRRKPTRLEL KLDDIEEFEN IR 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 1.172 121.672 120.500 -0.000 0.000 2.771 3 R HA 0.823 5.163 4.340 -0.000 0.000 0.274 3 R C -1.324 174.976 176.300 -0.000 0.000 0.987 3 R CA -1.071 55.029 56.100 -0.000 0.000 0.908 3 R CB 2.400 32.700 30.300 -0.000 0.000 1.213 3 R HN 0.692 nan 8.270 nan 0.000 0.468 4 R N 0.667 121.167 120.500 -0.000 0.000 2.589 4 R HA 0.376 4.716 4.340 -0.000 0.000 0.293 4 R C -0.584 175.715 176.300 -0.000 0.000 0.963 4 R CA -1.269 54.831 56.100 -0.000 0.000 0.905 4 R CB 1.085 31.385 30.300 -0.000 0.000 1.144 4 R HN 0.331 nan 8.270 nan 0.000 0.459 5 K N 1.636 122.036 120.400 -0.000 0.000 2.550 5 K HA 0.042 4.362 4.320 -0.000 0.000 0.280 5 K C -2.087 174.513 176.600 -0.000 0.000 0.987 5 K CA -1.050 55.237 56.287 -0.000 0.000 1.048 5 K CB -0.534 31.966 32.500 -0.001 0.000 0.879 5 K HN 0.493 nan 8.250 nan 0.000 0.491 6 P HA -0.024 nan 4.420 nan 0.000 0.258 6 P C -0.571 176.729 177.300 -0.000 0.000 1.187 6 P CA 0.189 63.288 63.100 -0.000 0.000 0.767 6 P CB -0.155 31.545 31.700 -0.000 0.000 0.770 7 T N 2.311 116.865 114.554 -0.000 0.000 2.596 7 T HA -0.148 4.202 4.350 -0.000 0.000 0.252 7 T C 0.427 175.126 174.700 -0.000 0.000 1.033 7 T CA -0.227 61.873 62.100 -0.000 0.000 1.215 7 T CB -0.053 68.816 68.868 0.000 0.000 1.011 7 T HN 0.388 nan 8.240 nan 0.000 0.498 8 R N 3.221 123.721 120.500 -0.001 0.000 2.357 8 R HA 0.430 4.770 4.340 -0.000 0.000 0.296 8 R C -0.149 176.151 176.300 -0.001 0.000 1.052 8 R CA -0.793 55.307 56.100 -0.001 0.000 0.988 8 R CB 0.443 30.742 30.300 -0.001 0.000 1.025 8 R HN 0.697 nan 8.270 nan 0.000 0.469 9 L N 3.932 125.154 121.223 -0.001 0.000 2.349 9 L HA 0.264 4.604 4.340 -0.000 0.000 0.275 9 L C 0.144 177.014 176.870 -0.001 0.000 1.115 9 L CA 0.050 54.889 54.840 -0.000 0.000 0.820 9 L CB 1.111 43.170 42.059 0.000 0.000 1.135 9 L HN 0.665 nan 8.230 nan 0.000 0.445 10 E N 2.997 123.196 120.200 -0.001 0.000 2.392 10 E HA 0.441 4.791 4.350 -0.000 0.000 0.269 10 E C -0.944 175.654 176.600 -0.003 0.000 0.924 10 E CA -0.836 55.563 56.400 -0.003 0.000 0.784 10 E CB 2.368 32.066 29.700 -0.004 0.000 1.292 10 E HN 0.392 nan 8.360 nan 0.000 0.447 11 L N 2.715 123.935 121.223 -0.005 0.000 2.361 11 L HA 0.132 4.472 4.340 -0.000 0.000 0.278 11 L C 0.766 177.633 176.870 -0.006 0.000 1.113 11 L CA -0.370 54.467 54.840 -0.006 0.000 0.849 11 L CB 0.100 42.152 42.059 -0.011 0.000 1.155 11 L HN 0.128 nan 8.230 nan 0.000 0.452 12 K N 3.701 124.100 120.400 -0.002 0.000 2.386 12 K HA 0.277 4.597 4.320 -0.000 0.000 0.249 12 K C 0.903 177.501 176.600 -0.003 0.000 1.055 12 K CA -0.419 55.867 56.287 -0.001 0.000 0.930 12 K CB 0.731 33.232 32.500 0.002 0.000 1.230 12 K HN 0.475 nan 8.250 nan 0.000 0.507 13 L N 0.540 121.763 121.223 -0.001 0.000 2.349 13 L HA -0.037 4.303 4.340 -0.000 0.000 0.200 13 L C 1.263 178.138 176.870 0.008 0.000 1.064 13 L CA 0.557 55.396 54.840 -0.002 0.000 0.821 13 L CB -0.339 41.718 42.059 -0.003 0.000 1.027 13 L HN 0.574 nan 8.230 nan 0.000 0.476 14 D N -0.277 120.130 120.400 0.011 0.000 2.390 14 D HA -0.150 4.490 4.640 -0.000 0.000 0.235 14 D C 0.690 177.004 176.300 0.023 0.000 1.040 14 D CA 0.477 54.488 54.000 0.019 0.000 0.923 14 D CB -0.210 40.599 40.800 0.016 0.000 0.886 14 D HN 0.255 nan 8.370 nan 0.000 0.532 15 D N 0.342 120.753 120.400 0.019 0.000 2.347 15 D HA 0.063 4.703 4.640 -0.000 0.000 0.213 15 D C 2.017 178.339 176.300 0.038 0.000 0.985 15 D CA 0.071 54.084 54.000 0.023 0.000 0.879 15 D CB 0.057 40.865 40.800 0.013 0.000 0.919 15 D HN 0.334 nan 8.370 nan 0.000 0.526 16 I N 0.869 121.462 120.570 0.039 0.000 2.830 16 I HA -0.159 4.011 4.170 -0.000 0.000 0.263 16 I C 2.599 178.798 176.117 0.136 0.000 1.230 16 I CA 0.844 62.186 61.300 0.069 0.000 1.480 16 I CB -0.414 37.603 38.000 0.029 0.000 1.095 16 I HN 0.014 nan 8.210 nan 0.000 0.455 17 E N 1.719 121.973 120.200 0.089 0.000 2.169 17 E HA -0.331 4.019 4.350 -0.000 0.000 0.202 17 E C 1.748 178.399 176.600 0.085 0.000 1.016 17 E CA 2.082 58.529 56.400 0.080 0.000 0.817 17 E CB -0.981 28.746 29.700 0.046 0.000 0.736 17 E HN 0.712 nan 8.360 nan 0.000 0.462 18 E N -0.960 119.293 120.200 0.089 0.000 2.049 18 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 18 E C 2.008 178.672 176.600 0.106 0.000 1.007 18 E CA 1.512 57.960 56.400 0.081 0.000 0.809 18 E CB -0.436 29.313 29.700 0.081 0.000 0.749 18 E HN 0.717 nan 8.360 nan 0.000 0.450 19 F N 2.226 122.176 119.950 -0.000 0.000 2.293 19 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 19 F C 1.928 177.728 175.800 -0.000 0.000 1.086 19 F CA 1.073 59.073 58.000 -0.000 0.000 1.375 19 F CB 0.163 39.163 39.000 -0.000 0.000 1.045 19 F HN -0.099 nan 8.300 nan 0.000 0.516 20 E N 0.082 120.310 120.200 0.047 0.000 2.152 20 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 20 E C 1.431 177.959 176.600 -0.119 0.000 0.983 20 E CA 0.822 57.185 56.400 -0.061 0.000 0.818 20 E CB -0.556 29.182 29.700 0.063 0.000 0.758 20 E HN 0.483 nan 8.360 nan 0.000 0.467 21 N N 1.155 119.814 118.700 -0.068 0.000 2.409 21 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 21 N C 1.617 177.070 175.510 -0.095 0.000 1.032 21 N CA 0.404 53.417 53.050 -0.061 0.000 0.898 21 N CB 0.047 38.520 38.487 -0.023 0.000 0.971 21 N HN 0.213 nan 8.380 nan 0.000 0.441 22 I N 1.715 122.197 120.570 -0.147 0.000 3.555 22 I HA -0.069 4.101 4.170 -0.000 0.000 0.304 22 I C 0.458 176.453 176.117 -0.204 0.000 1.246 22 I CA 0.317 61.521 61.300 -0.159 0.000 1.220 22 I CB -0.256 37.651 38.000 -0.156 0.000 1.001 22 I HN 0.133 nan 8.210 nan 0.000 0.513 23 R N 0.000 120.382 120.500 -0.197 0.000 2.786 23 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 23 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 23 R CB 0.000 30.160 30.300 -0.234 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535