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 2gl7_1_E DATA FIRST_RESID 12 DATA SEQUENCE LGANDELISF KDEGEQEXXX XXXXXXXXDL ADVKSSLVN 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.871 176.870 0.001 0.000 1.165 12 L CA 0.000 54.840 54.840 0.001 0.000 0.813 12 L CB 0.000 42.060 42.059 0.001 0.000 0.961 13 G N 2.222 111.023 108.800 0.001 0.000 2.539 13 G HA2 0.487 4.447 3.960 0.000 0.000 0.686 13 G HA3 0.487 4.447 3.960 0.000 0.000 0.686 13 G C -0.424 174.476 174.900 0.001 0.000 1.258 13 G CA -0.219 44.882 45.100 0.001 0.000 0.846 13 G HN 1.206 nan 8.290 nan 0.000 0.647 14 A N 0.788 123.609 122.820 0.001 0.000 2.425 14 A HA 0.594 4.914 4.320 0.000 0.000 0.242 14 A C 0.709 178.294 177.584 0.001 0.000 1.077 14 A CA 0.083 52.120 52.037 0.001 0.000 0.781 14 A CB 0.125 19.125 19.000 0.001 0.000 1.020 14 A HN 0.996 nan 8.150 nan 0.000 0.494 15 N N 1.524 120.223 118.700 -0.000 0.000 2.497 15 N HA 0.205 4.945 4.740 0.000 0.000 0.268 15 N C -0.755 174.756 175.510 0.000 0.000 1.171 15 N CA -0.000 53.050 53.050 -0.000 0.000 0.948 15 N CB 0.419 38.905 38.487 -0.002 0.000 1.069 15 N HN 0.494 nan 8.380 nan 0.000 0.460 16 D N 1.335 121.736 120.400 0.002 0.000 2.424 16 D HA 0.117 4.757 4.640 0.000 0.000 0.244 16 D C 0.153 176.454 176.300 0.001 0.000 1.134 16 D CA 0.571 54.574 54.000 0.004 0.000 0.881 16 D CB 0.739 41.543 40.800 0.006 0.000 1.191 16 D HN 0.430 nan 8.370 nan 0.000 0.445 17 E N 0.589 120.790 120.200 0.001 0.000 2.369 17 E HA 0.519 4.869 4.350 0.000 0.000 0.270 17 E C -0.826 175.772 176.600 -0.004 0.000 0.909 17 E CA -0.741 55.655 56.400 -0.006 0.000 0.775 17 E CB 1.733 31.425 29.700 -0.013 0.000 1.270 17 E HN 0.233 nan 8.360 nan 0.000 0.445 18 L N 2.558 123.772 121.223 -0.014 0.000 2.344 18 L HA 0.558 4.898 4.340 0.000 0.000 0.272 18 L C -0.390 176.440 176.870 -0.066 0.000 1.035 18 L CA -0.784 54.046 54.840 -0.017 0.000 0.807 18 L CB 1.079 43.131 42.059 -0.011 0.000 1.237 18 L HN 0.417 nan 8.230 nan 0.000 0.442 19 I N 0.827 121.334 120.570 -0.105 0.000 2.406 19 I HA 0.177 4.347 4.170 0.000 0.000 0.290 19 I C 0.082 175.924 176.117 -0.458 0.000 0.999 19 I CA -0.227 60.887 61.300 -0.310 0.000 1.124 19 I CB 2.012 39.777 38.000 -0.392 0.000 1.289 19 I HN 0.492 nan 8.210 nan 0.000 0.441 20 S N 6.367 121.814 115.700 -0.422 0.000 2.481 20 S HA 0.473 4.944 4.470 0.000 0.000 0.276 20 S C -0.840 173.489 174.600 -0.452 0.000 1.247 20 S CA -0.008 58.014 58.200 -0.296 0.000 1.053 20 S CB -0.111 62.988 63.200 -0.168 0.000 0.925 20 S HN 0.347 nan 8.310 nan 0.000 0.491 21 F N 3.188 123.138 119.950 -0.000 0.000 2.499 21 F HA 0.562 5.089 4.527 -0.000 0.000 0.333 21 F C 0.547 176.347 175.800 -0.000 0.000 1.138 21 F CA -0.673 57.327 58.000 -0.000 0.000 0.945 21 F CB 1.801 40.801 39.000 -0.000 0.000 1.181 21 F HN 0.575 nan 8.300 nan 0.000 0.435 22 K N 1.084 121.588 120.400 0.174 0.000 3.157 22 K HA 0.544 4.864 4.320 0.000 0.000 0.173 22 K C -1.122 175.525 176.600 0.079 0.000 1.127 22 K CA 0.030 56.376 56.287 0.098 0.000 0.849 22 K CB 0.282 32.815 32.500 0.055 0.000 1.038 22 K HN 0.771 nan 8.250 nan 0.000 0.603 23 D N 0.352 120.802 120.400 0.083 0.000 2.392 23 D HA 0.371 5.011 4.640 0.000 0.000 0.228 23 D C 0.406 176.726 176.300 0.033 0.000 1.074 23 D CA -0.010 54.023 54.000 0.055 0.000 0.838 23 D CB 1.150 41.984 40.800 0.057 0.000 1.067 23 D HN 0.576 nan 8.370 nan 0.000 0.511 24 E N 1.039 121.255 120.200 0.026 0.000 2.340 24 E HA 0.357 4.707 4.350 0.000 0.000 0.194 24 E C 1.349 177.956 176.600 0.012 0.000 0.996 24 E CA 1.014 57.425 56.400 0.017 0.000 0.869 24 E CB 0.188 29.897 29.700 0.016 0.000 0.835 24 E HN 0.984 nan 8.360 nan 0.000 0.493 25 G N 0.874 109.681 108.800 0.012 0.000 2.482 25 G HA2 -0.202 3.758 3.960 0.000 0.000 0.214 25 G HA3 -0.202 3.758 3.960 0.000 0.000 0.214 25 G C -0.597 174.307 174.900 0.008 0.000 1.271 25 G CA -0.096 45.008 45.100 0.008 0.000 0.944 25 G HN 0.177 nan 8.290 nan 0.000 0.568 26 E N 0.789 120.992 120.200 0.005 0.000 2.683 26 E HA 0.212 4.562 4.350 0.000 0.000 0.389 26 E C 0.651 177.253 176.600 0.003 0.000 1.040 26 E CA 0.098 56.501 56.400 0.005 0.000 0.739 26 E CB 0.490 30.193 29.700 0.005 0.000 1.597 26 E HN 0.920 nan 8.360 nan 0.000 0.381 27 Q N 0.082 119.883 119.800 0.003 0.000 2.722 27 Q HA 0.558 4.898 4.340 0.000 0.000 0.214 27 Q C 0.256 176.257 176.000 0.002 0.000 1.109 27 Q CA 0.134 55.938 55.803 0.002 0.000 1.066 27 Q CB 0.468 29.207 28.738 0.002 0.000 1.290 27 Q HN 0.361 nan 8.270 nan 0.000 0.620 41 L N 1.787 123.010 121.223 -0.001 0.000 2.640 41 L HA 0.364 4.704 4.340 0.000 0.000 0.230 41 L C 2.294 179.164 176.870 -0.001 0.000 1.123 41 L CA 0.499 55.338 54.840 -0.001 0.000 0.900 41 L CB 0.298 42.357 42.059 -0.001 0.000 1.146 41 L HN 0.062 nan 8.230 nan 0.000 0.484 42 A N 0.685 123.504 122.820 -0.001 0.000 1.892 42 A HA -0.259 4.061 4.320 0.000 0.000 0.218 42 A C 1.921 179.505 177.584 -0.000 0.000 1.188 42 A CA 2.243 54.279 52.037 -0.000 0.000 0.631 42 A CB -0.382 18.618 19.000 -0.000 0.000 0.822 42 A HN 0.391 nan 8.150 nan 0.000 0.447 43 D N -0.499 119.901 120.400 -0.001 0.000 2.149 43 D HA -0.057 4.583 4.640 0.000 0.000 0.201 43 D C 2.091 178.390 176.300 -0.001 0.000 0.972 43 D CA 1.320 55.320 54.000 -0.001 0.000 0.835 43 D CB -0.305 40.494 40.800 -0.001 0.000 0.966 43 D HN 0.254 nan 8.370 nan 0.000 0.476 44 V N 1.769 121.682 119.914 -0.001 0.000 2.343 44 V HA -0.246 3.874 4.120 0.000 0.000 0.247 44 V C 2.391 178.485 176.094 -0.001 0.000 1.051 44 V CA 1.595 63.894 62.300 -0.001 0.000 1.036 44 V CB -0.359 31.463 31.823 -0.001 0.000 0.654 44 V HN 0.162 nan 8.190 nan 0.000 0.451 45 K N 0.681 121.081 120.400 -0.000 0.000 2.057 45 K HA -0.121 4.199 4.320 0.000 0.000 0.206 45 K C 2.346 178.946 176.600 -0.000 0.000 1.050 45 K CA 1.742 58.029 56.287 -0.000 0.000 0.935 45 K CB -0.331 32.169 32.500 -0.000 0.000 0.715 45 K HN 0.639 nan 8.250 nan 0.000 0.439 46 S N 0.840 116.540 115.700 -0.000 0.000 2.406 46 S HA -0.110 4.360 4.470 0.000 0.000 0.228 46 S C 2.164 176.764 174.600 -0.000 0.000 1.020 46 S CA 1.245 59.445 58.200 -0.000 0.000 0.965 46 S CB -0.179 63.021 63.200 -0.000 0.000 0.798 46 S HN 0.318 nan 8.310 nan 0.000 0.488 47 S N 1.822 117.522 115.700 -0.000 0.000 2.425 47 S HA 0.105 4.575 4.470 0.000 0.000 0.225 47 S C 1.799 176.399 174.600 -0.000 0.000 1.024 47 S CA 0.496 58.695 58.200 -0.000 0.000 0.951 47 S CB -0.635 62.565 63.200 -0.001 0.000 0.796 47 S HN 0.338 nan 8.310 nan 0.000 0.498 48 L N 2.650 123.872 121.223 -0.000 0.000 2.046 48 L HA 0.013 4.353 4.340 0.000 0.000 0.208 48 L C 2.578 179.448 176.870 -0.000 0.000 1.077 48 L CA 2.036 56.876 54.840 -0.000 0.000 0.747 48 L CB -0.643 41.416 42.059 -0.000 0.000 0.896 48 L HN 0.415 nan 8.230 nan 0.000 0.432 49 V N -2.711 117.203 119.914 -0.000 0.000 2.591 49 V HA 0.026 4.146 4.120 0.000 0.000 0.249 49 V C 1.377 177.471 176.094 -0.000 0.000 1.053 49 V CA 0.606 62.906 62.300 -0.000 0.000 1.068 49 V CB -0.949 30.874 31.823 -0.000 0.000 0.689 49 V HN 0.409 nan 8.190 nan 0.000 0.462 50 N N 0.000 118.700 118.700 -0.000 0.000 1.763 50 N HA 0.000 4.740 4.740 0.000 0.000 0.220 50 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 50 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 50 N HN 0.000 nan 8.380 nan 0.000 0.667