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 1d3q_1_A DATA FIRST_RESID 6 DATA SEQUENCE EADCGLRPLF EKKSLEDKTE RELLESYI 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.005 0.000 1.382 6 E CA 0.000 56.403 56.400 0.005 0.000 0.976 6 E CB 0.000 29.704 29.700 0.006 0.000 0.812 7 A N 1.689 124.512 122.820 0.006 0.000 1.865 7 A HA -0.185 4.135 4.320 0.000 0.000 0.217 7 A C 0.942 178.530 177.584 0.008 0.000 1.191 7 A CA 2.379 54.419 52.037 0.006 0.000 0.623 7 A CB -0.312 18.692 19.000 0.006 0.000 0.826 7 A HN 0.535 nan 8.150 nan 0.000 0.444 8 D N -0.370 120.036 120.400 0.010 0.000 2.615 8 D HA 0.158 4.798 4.640 0.000 0.000 0.236 8 D C 0.608 176.916 176.300 0.015 0.000 1.233 8 D CA 0.032 54.040 54.000 0.013 0.000 0.829 8 D CB -1.615 39.194 40.800 0.015 0.000 1.024 8 D HN 0.514 nan 8.370 nan 0.000 0.490 9 C N -1.414 117.893 119.300 0.012 0.000 2.741 9 C HA 0.608 5.069 4.460 0.000 0.000 0.403 9 C C 2.052 177.051 174.990 0.014 0.000 1.282 9 C CA 0.417 59.443 59.018 0.012 0.000 2.053 9 C CB -0.080 27.665 27.740 0.008 0.000 2.731 9 C HN 0.697 nan 8.230 nan 0.000 0.680 10 G N 1.856 110.665 108.800 0.015 0.000 2.196 10 G HA2 -0.255 3.705 3.960 0.000 0.000 0.268 10 G HA3 -0.255 3.705 3.960 0.000 0.000 0.268 10 G C -0.148 174.767 174.900 0.025 0.000 0.975 10 G CA 0.706 45.816 45.100 0.016 0.000 0.648 10 G HN 1.001 nan 8.290 nan 0.000 0.538 11 L N 0.871 122.112 121.223 0.031 0.000 2.265 11 L HA 0.480 4.820 4.340 0.000 0.000 0.289 11 L C 0.882 177.786 176.870 0.058 0.000 1.033 11 L CA -0.837 54.029 54.840 0.043 0.000 0.814 11 L CB 1.221 43.302 42.059 0.036 0.000 1.203 11 L HN 0.071 nan 8.230 nan 0.000 0.423 12 R N 4.291 124.844 120.500 0.088 0.000 2.267 12 R HA 0.168 4.508 4.340 0.000 0.000 0.319 12 R C -1.548 174.828 176.300 0.127 0.000 1.067 12 R CA -1.616 54.561 56.100 0.128 0.000 0.936 12 R CB 0.845 31.269 30.300 0.207 0.000 1.006 12 R HN 0.331 nan 8.270 nan 0.000 0.452 13 P HA -0.208 nan 4.420 nan 0.000 0.216 13 P C 0.700 178.007 177.300 0.011 0.000 1.154 13 P CA 1.443 64.569 63.100 0.042 0.000 0.865 13 P CB 0.193 31.910 31.700 0.028 0.000 0.789 14 L N -4.086 117.139 121.223 0.002 0.000 2.591 14 L HA 0.090 4.430 4.340 0.000 0.000 0.228 14 L C 1.408 178.010 176.870 -0.447 0.000 1.133 14 L CA 0.534 55.249 54.840 -0.207 0.000 0.880 14 L CB -0.268 41.626 42.059 -0.276 0.000 1.033 14 L HN -0.035 nan 8.230 nan 0.000 0.450 15 F N -0.922 119.030 119.950 0.004 0.000 2.102 15 F HA 0.101 4.628 4.527 -0.000 0.000 0.245 15 F C 2.216 178.020 175.800 0.005 0.000 1.049 15 F CA -0.164 57.838 58.000 0.005 0.000 1.227 15 F CB -0.021 38.982 39.000 0.005 0.000 1.527 15 F HN -0.272 nan 8.300 nan 0.000 0.624 16 E N 1.164 121.500 120.200 0.227 0.000 2.051 16 E HA -0.138 4.212 4.350 0.000 0.000 0.192 16 E C 1.778 178.422 176.600 0.074 0.000 0.991 16 E CA 1.323 57.796 56.400 0.121 0.000 0.799 16 E CB -0.181 29.575 29.700 0.093 0.000 0.748 16 E HN 0.146 nan 8.360 nan 0.000 0.449 17 K N 0.421 120.858 120.400 0.062 0.000 2.360 17 K HA -0.102 4.218 4.320 0.000 0.000 0.201 17 K C 1.294 177.904 176.600 0.016 0.000 1.046 17 K CA 0.896 57.202 56.287 0.032 0.000 0.945 17 K CB 0.043 32.558 32.500 0.025 0.000 0.750 17 K HN 0.090 nan 8.250 nan 0.000 0.464 18 K N -0.004 120.403 120.400 0.011 0.000 2.374 18 K HA 0.070 4.391 4.320 0.000 0.000 0.202 18 K C 0.166 176.769 176.600 0.005 0.000 1.040 18 K CA -0.020 56.261 56.287 -0.011 0.000 1.085 18 K CB 0.702 33.169 32.500 -0.056 0.000 0.873 18 K HN -0.085 nan 8.250 nan 0.000 0.539 19 S N 1.055 116.774 115.700 0.033 0.000 3.698 19 S HA -0.139 4.331 4.470 0.000 0.000 0.338 19 S C -0.292 174.339 174.600 0.052 0.000 1.089 19 S CA 0.284 58.510 58.200 0.043 0.000 0.991 19 S CB -1.280 61.936 63.200 0.027 0.000 0.909 19 S HN 0.242 nan 8.310 nan 0.000 0.485 20 L N 1.205 122.473 121.223 0.075 0.000 2.334 20 L HA 0.612 4.952 4.340 0.000 0.000 0.276 20 L C 0.536 177.552 176.870 0.243 0.000 1.014 20 L CA -0.817 54.081 54.840 0.097 0.000 0.815 20 L CB 1.564 43.626 42.059 0.004 0.000 1.268 20 L HN 0.275 nan 8.230 nan 0.000 0.428 21 E N 0.638 120.965 120.200 0.212 0.000 2.250 21 E HA 0.243 4.594 4.350 0.000 0.000 0.269 21 E C -1.265 175.499 176.600 0.274 0.000 1.018 21 E CA -0.824 55.697 56.400 0.201 0.000 0.873 21 E CB 1.461 31.211 29.700 0.084 0.000 1.134 21 E HN 0.564 nan 8.360 nan 0.000 0.403 22 D N 0.113 120.529 120.400 0.027 0.000 2.388 22 D HA 0.047 4.687 4.640 0.000 0.000 0.254 22 D C 0.700 176.998 176.300 -0.003 0.000 1.111 22 D CA -0.522 53.446 54.000 -0.054 0.000 0.993 22 D CB 0.883 41.335 40.800 -0.580 0.000 1.118 22 D HN 0.235 nan 8.370 nan 0.000 0.502 23 K N -1.150 119.263 120.400 0.021 0.000 2.127 23 K HA -0.189 4.132 4.320 0.000 0.000 0.208 23 K C 1.038 177.627 176.600 -0.018 0.000 1.047 23 K CA 2.047 58.341 56.287 0.013 0.000 0.927 23 K CB -0.224 32.286 32.500 0.018 0.000 0.716 23 K HN 0.744 nan 8.250 nan 0.000 0.450 24 T N -3.394 111.132 114.554 -0.048 0.000 3.111 24 T HA 0.082 4.432 4.350 0.000 0.000 0.284 24 T C 0.998 175.654 174.700 -0.074 0.000 0.983 24 T CA -0.131 61.936 62.100 -0.054 0.000 0.900 24 T CB 0.302 69.139 68.868 -0.051 0.000 1.132 24 T HN 0.357 nan 8.240 nan 0.000 0.531 25 E N 1.289 121.437 120.200 -0.087 0.000 2.333 25 E HA -0.143 4.207 4.350 0.000 0.000 0.198 25 E C 2.122 178.667 176.600 -0.092 0.000 1.007 25 E CA 0.468 56.812 56.400 -0.092 0.000 0.845 25 E CB -0.202 29.440 29.700 -0.098 0.000 0.766 25 E HN 0.288 nan 8.360 nan 0.000 0.507 26 R N 1.195 121.650 120.500 -0.075 0.000 2.115 26 R HA -0.080 4.260 4.340 0.000 0.000 0.230 26 R C 2.113 178.343 176.300 -0.116 0.000 1.111 26 R CA 1.577 57.629 56.100 -0.079 0.000 0.976 26 R CB -0.141 30.129 30.300 -0.051 0.000 0.870 26 R HN 0.362 nan 8.270 nan 0.000 0.445 27 E N 0.036 120.170 120.200 -0.110 0.000 2.058 27 E HA -0.215 4.135 4.350 0.000 0.000 0.194 27 E C 1.721 178.198 176.600 -0.206 0.000 0.997 27 E CA 1.451 57.777 56.400 -0.123 0.000 0.801 27 E CB -0.047 29.599 29.700 -0.090 0.000 0.746 27 E HN 0.297 nan 8.360 nan 0.000 0.450 28 L N 0.557 121.638 121.223 -0.236 0.000 1.955 28 L HA -0.247 4.093 4.340 0.000 0.000 0.213 28 L C 2.645 179.012 176.870 -0.838 0.000 1.072 28 L CA 0.806 55.396 54.840 -0.416 0.000 0.755 28 L CB -0.731 41.186 42.059 -0.237 0.000 0.888 28 L HN 0.279 nan 8.230 nan 0.000 0.432 29 L N 0.220 121.115 121.223 -0.546 0.000 2.051 29 L HA -0.245 4.095 4.340 0.000 0.000 0.214 29 L C 2.442 179.102 176.870 -0.349 0.000 1.076 29 L CA 1.958 56.535 54.840 -0.439 0.000 0.758 29 L CB -1.172 40.805 42.059 -0.137 0.000 0.890 29 L HN 0.434 nan 8.230 nan 0.000 0.433 30 E N -0.681 119.367 120.200 -0.253 0.000 2.418 30 E HA -0.121 4.230 4.350 0.000 0.000 0.197 30 E C 2.084 178.595 176.600 -0.149 0.000 1.026 30 E CA 0.977 57.288 56.400 -0.149 0.000 0.862 30 E CB 0.083 29.721 29.700 -0.103 0.000 0.799 30 E HN 0.536 nan 8.360 nan 0.000 0.518 31 S N -0.051 115.486 115.700 -0.271 0.000 2.478 31 S HA -0.062 4.408 4.470 0.000 0.000 0.222 31 S C 0.564 175.171 174.600 0.012 0.000 1.008 31 S CA -0.109 58.002 58.200 -0.150 0.000 0.928 31 S CB -0.080 63.016 63.200 -0.174 0.000 0.781 31 S HN 0.096 nan 8.310 nan 0.000 0.518 32 Y N 3.517 123.813 120.300 -0.007 0.000 2.594 32 Y HA 0.400 4.951 4.550 0.000 0.000 0.344 32 Y C 0.858 176.756 175.900 -0.004 0.000 1.185 32 Y CA -2.444 55.653 58.100 -0.006 0.000 1.565 32 Y CB -1.116 37.340 38.460 -0.006 0.000 1.415 32 Y HN 0.153 nan 8.280 nan 0.000 0.488 33 I N 0.000 120.654 120.570 0.140 0.000 2.984 33 I HA 0.000 4.170 4.170 0.000 0.000 0.288 33 I CA 0.000 61.345 61.300 0.075 0.000 1.566 33 I CB 0.000 38.031 38.000 0.051 0.000 1.214 33 I HN 0.000 nan 8.210 nan 0.000 0.494