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 2pks_1_A DATA FIRST_RESID 7 DATA SEQUENCE ADCGLRPLFE KKSLEDKTER ELLESYI 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.589 177.584 0.008 0.000 1.274 7 A CA 0.000 52.041 52.037 0.007 0.000 0.836 7 A CB 0.000 19.003 19.000 0.006 0.000 0.831 8 D N 1.470 121.876 120.400 0.010 0.000 2.325 8 D HA 0.141 4.784 4.640 0.005 0.000 0.234 8 D C 1.136 177.446 176.300 0.016 0.000 1.122 8 D CA 0.538 54.546 54.000 0.013 0.000 0.850 8 D CB -0.484 40.324 40.800 0.013 0.000 0.921 8 D HN 0.836 nan 8.370 nan 0.000 0.513 9 C N -1.531 117.777 119.300 0.013 0.000 2.641 9 C HA 0.484 4.947 4.460 0.005 0.000 0.412 9 C C 1.982 176.983 174.990 0.017 0.000 1.312 9 C CA 0.084 59.110 59.018 0.014 0.000 1.838 9 C CB 0.008 27.754 27.740 0.010 0.000 2.682 9 C HN 0.543 nan 8.230 nan 0.000 0.627 10 G N 2.636 111.448 108.800 0.020 0.000 2.234 10 G HA2 -0.221 3.742 3.960 0.005 0.000 0.260 10 G HA3 -0.221 3.742 3.960 0.005 0.000 0.260 10 G C -0.149 174.770 174.900 0.031 0.000 0.987 10 G CA 0.459 45.572 45.100 0.023 0.000 0.625 10 G HN 1.020 nan 8.290 nan 0.000 0.532 11 L N 1.343 122.587 121.223 0.035 0.000 2.265 11 L HA 0.515 4.858 4.340 0.005 0.000 0.289 11 L C 0.772 177.678 176.870 0.060 0.000 1.033 11 L CA -0.828 54.040 54.840 0.046 0.000 0.814 11 L CB 1.192 43.274 42.059 0.038 0.000 1.203 11 L HN 0.082 nan 8.230 nan 0.000 0.423 12 R N 3.989 124.544 120.500 0.091 0.000 2.265 12 R HA 0.203 4.546 4.340 0.005 0.000 0.314 12 R C -1.575 174.787 176.300 0.105 0.000 1.053 12 R CA -1.654 54.520 56.100 0.123 0.000 0.931 12 R CB 0.897 31.324 30.300 0.212 0.000 1.024 12 R HN 0.319 nan 8.270 nan 0.000 0.457 13 P HA -0.185 nan 4.420 nan 0.000 0.217 13 P C 0.653 177.942 177.300 -0.019 0.000 1.148 13 P CA 1.399 64.513 63.100 0.023 0.000 0.828 13 P CB 0.223 31.931 31.700 0.012 0.000 0.783 14 L N -4.475 116.726 121.223 -0.037 0.000 2.567 14 L HA 0.108 4.451 4.340 0.005 0.000 0.225 14 L C 1.443 177.967 176.870 -0.577 0.000 1.119 14 L CA 0.435 55.100 54.840 -0.292 0.000 0.871 14 L CB -0.201 41.641 42.059 -0.361 0.000 1.036 14 L HN -0.053 nan 8.230 nan 0.000 0.459 15 F N -0.539 119.413 119.950 0.004 0.000 2.223 15 F HA 0.125 4.652 4.527 0.000 0.000 0.229 15 F C 2.220 178.024 175.800 0.005 0.000 1.066 15 F CA -0.223 57.779 58.000 0.004 0.000 1.199 15 F CB -0.297 38.706 39.000 0.005 0.000 1.539 15 F HN -0.303 nan 8.300 nan 0.000 0.554 16 E N 1.065 121.389 120.200 0.207 0.000 2.070 16 E HA -0.183 4.169 4.350 0.005 0.000 0.197 16 E C 1.753 178.392 176.600 0.065 0.000 1.004 16 E CA 1.581 58.047 56.400 0.111 0.000 0.805 16 E CB -0.246 29.506 29.700 0.088 0.000 0.744 16 E HN 0.226 nan 8.360 nan 0.000 0.451 17 K N 0.193 120.623 120.400 0.051 0.000 2.362 17 K HA -0.053 4.269 4.320 0.005 0.000 0.200 17 K C 1.349 177.952 176.600 0.005 0.000 1.046 17 K CA 0.759 57.060 56.287 0.023 0.000 0.952 17 K CB 0.073 32.583 32.500 0.017 0.000 0.753 17 K HN 0.016 nan 8.250 nan 0.000 0.466 18 K N 0.099 120.494 120.400 -0.007 0.000 2.358 18 K HA 0.083 4.406 4.320 0.005 0.000 0.197 18 K C 0.232 176.826 176.600 -0.010 0.000 1.025 18 K CA -0.022 56.248 56.287 -0.028 0.000 1.104 18 K CB 0.631 33.084 32.500 -0.079 0.000 0.855 18 K HN -0.124 nan 8.250 nan 0.000 0.531 19 S N 1.015 116.726 115.700 0.018 0.000 3.533 19 S HA -0.148 4.325 4.470 0.005 0.000 0.347 19 S C -0.002 174.625 174.600 0.045 0.000 1.101 19 S CA 0.264 58.484 58.200 0.034 0.000 1.009 19 S CB -1.255 61.959 63.200 0.022 0.000 0.916 19 S HN 0.250 nan 8.310 nan 0.000 0.496 20 L N 0.936 122.194 121.223 0.058 0.000 2.399 20 L HA 0.574 4.917 4.340 0.005 0.000 0.265 20 L C 0.719 177.732 176.870 0.239 0.000 1.089 20 L CA -0.558 54.346 54.840 0.106 0.000 0.802 20 L CB 0.890 42.957 42.059 0.013 0.000 1.180 20 L HN 0.256 nan 8.230 nan 0.000 0.454 21 E N 0.196 120.535 120.200 0.232 0.000 2.207 21 E HA 0.222 4.575 4.350 0.005 0.000 0.270 21 E C -1.296 175.442 176.600 0.230 0.000 0.927 21 E CA -0.815 55.699 56.400 0.190 0.000 0.799 21 E CB 1.858 31.607 29.700 0.082 0.000 1.172 21 E HN 0.588 nan 8.360 nan 0.000 0.404 22 D N 0.846 121.214 120.400 -0.054 0.000 2.398 22 D HA 0.017 4.660 4.640 0.005 0.000 0.247 22 D C 0.579 176.854 176.300 -0.043 0.000 1.227 22 D CA -0.317 53.587 54.000 -0.160 0.000 0.980 22 D CB 0.783 41.226 40.800 -0.595 0.000 1.106 22 D HN 0.183 nan 8.370 nan 0.000 0.493 23 K N -1.369 119.016 120.400 -0.026 0.000 2.211 23 K HA -0.112 4.211 4.320 0.005 0.000 0.204 23 K C 1.352 177.930 176.600 -0.036 0.000 1.047 23 K CA 1.783 58.063 56.287 -0.012 0.000 0.935 23 K CB -0.236 32.262 32.500 -0.004 0.000 0.728 23 K HN 0.733 nan 8.250 nan 0.000 0.452 24 T N -3.004 111.510 114.554 -0.067 0.000 3.016 24 T HA 0.050 4.402 4.350 0.005 0.000 0.271 24 T C 1.336 175.988 174.700 -0.081 0.000 0.968 24 T CA -0.198 61.861 62.100 -0.067 0.000 0.891 24 T CB 0.176 69.007 68.868 -0.062 0.000 1.149 24 T HN 0.282 nan 8.240 nan 0.000 0.524 25 E N 1.899 122.041 120.200 -0.095 0.000 2.233 25 E HA -0.283 4.069 4.350 0.005 0.000 0.199 25 E C 2.179 178.729 176.600 -0.084 0.000 1.004 25 E CA 1.082 57.427 56.400 -0.092 0.000 0.819 25 E CB -0.370 29.274 29.700 -0.092 0.000 0.738 25 E HN 0.443 nan 8.360 nan 0.000 0.478 26 R N 1.153 121.612 120.500 -0.068 0.000 2.115 26 R HA -0.136 4.206 4.340 0.005 0.000 0.230 26 R C 2.266 178.508 176.300 -0.097 0.000 1.111 26 R CA 1.559 57.619 56.100 -0.067 0.000 0.976 26 R CB -0.094 30.182 30.300 -0.040 0.000 0.870 26 R HN 0.369 nan 8.270 nan 0.000 0.445 27 E N 0.279 120.422 120.200 -0.094 0.000 2.097 27 E HA -0.235 4.118 4.350 0.005 0.000 0.196 27 E C 1.755 178.253 176.600 -0.171 0.000 1.000 27 E CA 1.589 57.925 56.400 -0.107 0.000 0.804 27 E CB -0.067 29.583 29.700 -0.084 0.000 0.740 27 E HN 0.383 nan 8.360 nan 0.000 0.454 28 L N 0.104 121.211 121.223 -0.192 0.000 1.994 28 L HA -0.227 4.116 4.340 0.005 0.000 0.208 28 L C 2.630 179.124 176.870 -0.628 0.000 1.071 28 L CA 0.706 55.358 54.840 -0.314 0.000 0.745 28 L CB -0.535 41.403 42.059 -0.203 0.000 0.892 28 L HN 0.205 nan 8.230 nan 0.000 0.431 29 L N -0.037 120.923 121.223 -0.437 0.000 2.083 29 L HA -0.193 4.150 4.340 0.005 0.000 0.209 29 L C 2.537 179.214 176.870 -0.322 0.000 1.083 29 L CA 1.626 56.226 54.840 -0.399 0.000 0.752 29 L CB -0.653 41.349 42.059 -0.095 0.000 0.899 29 L HN 0.224 nan 8.230 nan 0.000 0.433 30 E N -0.901 119.164 120.200 -0.225 0.000 2.058 30 E HA -0.264 4.089 4.350 0.005 0.000 0.194 30 E C 2.233 178.737 176.600 -0.161 0.000 0.997 30 E CA 1.641 57.956 56.400 -0.141 0.000 0.801 30 E CB -0.293 29.345 29.700 -0.103 0.000 0.746 30 E HN 0.596 nan 8.360 nan 0.000 0.450 31 S N 0.503 116.046 115.700 -0.263 0.000 2.440 31 S HA -0.185 4.287 4.470 0.005 0.000 0.238 31 S C 1.442 176.006 174.600 -0.060 0.000 1.010 31 S CA 0.769 58.860 58.200 -0.182 0.000 0.972 31 S CB -0.474 62.606 63.200 -0.200 0.000 0.774 31 S HN 0.247 nan 8.310 nan 0.000 0.501 32 Y N 3.353 123.650 120.300 -0.006 0.000 2.542 32 Y HA 0.285 4.837 4.550 0.004 0.000 0.326 32 Y C 1.196 177.094 175.900 -0.003 0.000 1.218 32 Y CA -1.869 56.228 58.100 -0.005 0.000 1.277 32 Y CB -2.261 36.197 38.460 -0.004 0.000 1.064 32 Y HN 0.394 nan 8.280 nan 0.000 0.499 33 I N 0.000 120.627 120.570 0.095 0.000 2.984 33 I HA 0.000 4.173 4.170 0.005 0.000 0.288 33 I CA 0.000 61.332 61.300 0.054 0.000 1.566 33 I CB 0.000 38.017 38.000 0.028 0.000 1.214 33 I HN 0.000 nan 8.210 nan 0.000 0.494