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 3h8a_1_E DATA FIRST_RESID 1 DATA SEQUENCE QSPMPLTVAA ASPELASGKV WIRYPIVR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.041 176.000 0.068 0.000 1.003 1 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 1 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 2 S N 2.294 118.036 115.700 0.069 0.000 2.575 2 S HA 0.067 4.537 4.470 0.000 0.000 0.295 2 S C -1.478 173.170 174.600 0.081 0.000 1.267 2 S CA -0.582 57.674 58.200 0.093 0.000 1.074 2 S CB 0.390 63.634 63.200 0.073 0.000 0.829 2 S HN 0.359 nan 8.310 nan 0.000 0.497 3 P HA -0.057 nan 4.420 nan 0.000 0.219 3 P C 0.369 177.683 177.300 0.023 0.000 1.146 3 P CA 1.118 64.247 63.100 0.048 0.000 0.808 3 P CB 0.114 31.818 31.700 0.007 0.000 0.779 4 M N -0.841 118.777 119.600 0.029 0.000 2.850 4 M HA 0.303 4.783 4.480 0.000 0.000 0.288 4 M C -2.749 173.562 176.300 0.019 0.000 1.450 4 M CA -2.041 53.267 55.300 0.013 0.000 0.555 4 M CB 1.198 33.798 32.600 0.000 0.000 1.507 4 M HN -0.288 nan 8.290 nan 0.000 0.415 5 P HA 0.151 nan 4.420 nan 0.000 0.268 5 P C -1.297 176.009 177.300 0.011 0.000 1.204 5 P CA 0.179 63.291 63.100 0.019 0.000 0.768 5 P CB 0.664 32.375 31.700 0.018 0.000 0.842 6 L N 2.589 123.819 121.223 0.010 0.000 2.322 6 L HA 0.300 4.640 4.340 0.000 0.000 0.281 6 L C 2.017 178.890 176.870 0.005 0.000 1.014 6 L CA -0.585 54.258 54.840 0.004 0.000 0.815 6 L CB 1.565 43.625 42.059 0.002 0.000 1.247 6 L HN 0.401 nan 8.230 nan 0.000 0.421 7 T N -0.422 114.134 114.554 0.002 0.000 2.777 7 T HA -0.019 4.331 4.350 0.000 0.000 0.266 7 T C 0.595 175.296 174.700 0.002 0.000 1.040 7 T CA 1.013 63.115 62.100 0.003 0.000 1.141 7 T CB 0.005 68.874 68.868 0.001 0.000 0.868 7 T HN 0.455 nan 8.240 nan 0.000 0.444 8 V N -2.383 117.531 119.914 -0.000 0.000 3.049 8 V HA 0.887 5.007 4.120 0.000 0.000 0.309 8 V C 1.211 177.303 176.094 -0.004 0.000 1.148 8 V CA -0.720 61.579 62.300 -0.001 0.000 0.990 8 V CB 1.145 32.967 31.823 -0.002 0.000 1.039 8 V HN 0.250 nan 8.190 nan 0.000 0.430 9 A N 2.692 125.510 122.820 -0.004 0.000 1.986 9 A HA 0.001 4.321 4.320 0.000 0.000 0.220 9 A C 2.263 179.839 177.584 -0.013 0.000 1.171 9 A CA 2.746 54.778 52.037 -0.007 0.000 0.640 9 A CB -1.000 17.997 19.000 -0.006 0.000 0.811 9 A HN 2.134 nan 8.150 nan 0.000 0.451 10 A N -0.239 122.575 122.820 -0.011 0.000 2.084 10 A HA 0.071 4.392 4.320 0.000 0.000 0.221 10 A C 2.361 179.936 177.584 -0.015 0.000 1.161 10 A CA 2.021 54.050 52.037 -0.013 0.000 0.653 10 A CB -0.839 18.155 19.000 -0.010 0.000 0.802 10 A HN 1.162 nan 8.150 nan 0.000 0.457 11 A N -1.628 121.184 122.820 -0.013 0.000 2.067 11 A HA 0.202 4.522 4.320 0.000 0.000 0.219 11 A C 1.380 178.952 177.584 -0.020 0.000 1.158 11 A CA 1.564 53.592 52.037 -0.014 0.000 0.661 11 A CB -0.231 18.763 19.000 -0.010 0.000 0.801 11 A HN 0.987 nan 8.150 nan 0.000 0.452 12 S N -1.430 114.255 115.700 -0.025 0.000 2.548 12 S HA 0.413 4.883 4.470 0.000 0.000 0.168 12 S C -2.533 172.041 174.600 -0.044 0.000 1.068 12 S CA -0.778 57.400 58.200 -0.036 0.000 1.129 12 S CB 0.765 63.941 63.200 -0.040 0.000 1.435 12 S HN 0.026 nan 8.310 nan 0.000 0.410 13 P HA -0.092 nan 4.420 nan 0.000 0.217 13 P C 0.995 178.253 177.300 -0.069 0.000 1.148 13 P CA 1.235 64.308 63.100 -0.046 0.000 0.828 13 P CB 0.232 31.908 31.700 -0.039 0.000 0.783 14 E N -0.746 119.401 120.200 -0.088 0.000 2.072 14 E HA -0.117 4.233 4.350 0.000 0.000 0.191 14 E C 1.887 178.378 176.600 -0.181 0.000 0.985 14 E CA 0.752 57.070 56.400 -0.136 0.000 0.801 14 E CB -1.037 28.580 29.700 -0.138 0.000 0.750 14 E HN 0.157 nan 8.360 nan 0.000 0.452 15 L N -0.208 120.932 121.223 -0.139 0.000 2.179 15 L HA 0.104 4.444 4.340 0.000 0.000 0.208 15 L C 1.928 178.748 176.870 -0.082 0.000 1.096 15 L CA 1.370 56.130 54.840 -0.134 0.000 0.779 15 L CB -0.198 41.814 42.059 -0.078 0.000 0.922 15 L HN 0.102 nan 8.230 nan 0.000 0.443 16 A N -1.904 120.881 122.820 -0.058 0.000 2.016 16 A HA -0.075 4.245 4.320 0.000 0.000 0.217 16 A C 2.395 179.963 177.584 -0.026 0.000 1.162 16 A CA 1.321 53.342 52.037 -0.027 0.000 0.662 16 A CB -0.538 18.450 19.000 -0.020 0.000 0.812 16 A HN 0.423 nan 8.150 nan 0.000 0.450 17 S N -1.633 114.035 115.700 -0.055 0.000 2.524 17 S HA 0.337 4.807 4.470 0.000 0.000 0.216 17 S C 1.274 175.845 174.600 -0.048 0.000 0.987 17 S CA 1.128 59.301 58.200 -0.044 0.000 0.909 17 S CB -0.275 62.891 63.200 -0.056 0.000 0.781 17 S HN 1.704 nan 8.310 nan 0.000 0.521 18 G N 1.555 110.291 108.800 -0.107 0.000 2.160 18 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 18 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 18 G C 0.599 175.243 174.900 -0.427 0.000 1.022 18 G CA 0.565 45.587 45.100 -0.129 0.000 0.741 18 G HN 0.539 nan 8.290 nan 0.000 0.508 19 K N -1.191 118.908 120.400 -0.501 0.000 2.361 19 K HA 0.432 4.752 4.320 0.000 0.000 0.196 19 K C 0.772 176.786 176.600 -0.977 0.000 1.039 19 K CA 0.837 56.782 56.287 -0.570 0.000 1.001 19 K CB 0.974 33.304 32.500 -0.282 0.000 0.795 19 K HN 0.414 nan 8.250 nan 0.000 0.495 20 V N 0.172 119.436 119.914 -1.084 0.000 3.049 20 V HA 0.447 4.567 4.120 0.000 0.000 0.309 20 V C -1.852 173.714 176.094 -0.880 0.000 1.148 20 V CA -0.908 60.850 62.300 -0.902 0.000 0.990 20 V CB 2.017 33.621 31.823 -0.364 0.000 1.039 20 V HN 0.147 nan 8.190 nan 0.000 0.430 21 W N 4.201 125.505 121.300 0.006 0.000 2.950 21 W HA 0.585 5.245 4.660 0.000 0.000 0.340 21 W C -0.531 175.979 176.519 -0.015 0.000 1.139 21 W CA -0.880 56.475 57.345 0.017 0.000 1.188 21 W CB 1.812 31.296 29.460 0.040 0.000 1.426 21 W HN 0.453 nan 8.180 nan 0.000 0.531 22 I N 3.254 123.942 120.570 0.198 0.000 2.634 22 I HA 0.068 4.239 4.170 0.000 0.000 0.284 22 I C 0.588 176.651 176.117 -0.090 0.000 1.124 22 I CA -0.089 61.189 61.300 -0.037 0.000 1.417 22 I CB 0.335 38.231 38.000 -0.174 0.000 1.396 22 I HN -0.045 nan 8.210 nan 0.000 0.571 23 R N 6.400 126.795 120.500 -0.176 0.000 2.207 23 R HA 0.357 4.697 4.340 0.000 0.000 0.334 23 R C -1.248 174.877 176.300 -0.292 0.000 1.013 23 R CA -0.632 55.392 56.100 -0.126 0.000 0.858 23 R CB 0.078 30.360 30.300 -0.030 0.000 1.094 23 R HN 0.364 nan 8.270 nan 0.000 0.457 24 Y N 2.361 122.681 120.300 0.032 0.000 2.387 24 Y HA 0.370 4.920 4.550 0.000 0.000 0.330 24 Y C -1.008 174.899 175.900 0.011 0.000 1.133 24 Y CA -2.127 55.985 58.100 0.020 0.000 1.152 24 Y CB 0.223 38.692 38.460 0.015 0.000 1.215 24 Y HN 0.465 nan 8.280 nan 0.000 0.466 25 P HA 0.087 nan 4.420 nan 0.000 0.267 25 P C -0.607 176.732 177.300 0.065 0.000 1.200 25 P CA -0.168 63.029 63.100 0.162 0.000 0.772 25 P CB 0.668 32.424 31.700 0.092 0.000 0.855 26 I N 2.366 122.965 120.570 0.049 0.000 2.517 26 I HA -0.023 4.147 4.170 0.000 0.000 0.285 26 I C 0.686 176.796 176.117 -0.011 0.000 1.106 26 I CA -0.615 60.658 61.300 -0.045 0.000 1.402 26 I CB 0.098 38.072 38.000 -0.043 0.000 1.399 26 I HN 0.098 nan 8.210 nan 0.000 0.535 27 V N 9.204 129.103 119.914 -0.025 0.000 2.458 27 V HA 0.041 4.161 4.120 0.000 0.000 0.287 27 V C 0.915 177.004 176.094 -0.009 0.000 1.009 27 V CA 0.270 62.563 62.300 -0.011 0.000 1.091 27 V CB -0.354 31.460 31.823 -0.014 0.000 0.960 27 V HN 0.710 nan 8.190 nan 0.000 0.476 28 R N 0.000 120.500 120.500 0.000 0.000 2.786 28 R HA 0.000 4.340 4.340 0.000 0.000 0.208 28 R CA 0.000 56.101 56.100 0.001 0.000 0.921 28 R CB 0.000 30.304 30.300 0.007 0.000 0.687 28 R HN 0.000 nan 8.270 nan 0.000 0.535