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 1b19_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.780 175.800 -0.033 0.000 0.967 1 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 1 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 2 V N 1.985 121.632 119.914 -0.444 0.000 3.085 2 V HA 0.192 4.313 4.120 0.001 0.000 0.245 2 V C 0.269 176.219 176.094 -0.240 0.000 1.114 2 V CA 1.014 63.002 62.300 -0.519 0.000 1.108 2 V CB -0.311 31.116 31.823 -0.659 0.000 0.798 2 V HN 0.365 nan 8.190 nan 0.000 0.471 3 N N 3.466 122.077 118.700 -0.148 0.000 3.188 3 N HA 0.234 4.974 4.740 0.001 0.000 0.279 3 N C -0.128 175.328 175.510 -0.090 0.000 1.213 3 N CA 0.049 53.033 53.050 -0.110 0.000 1.138 3 N CB 0.385 38.826 38.487 -0.077 0.000 1.417 3 N HN 0.748 nan 8.380 nan 0.000 0.526 4 Q N -0.989 118.744 119.800 -0.112 0.000 2.832 4 Q HA 0.274 4.614 4.340 0.001 0.000 0.322 4 Q C -1.277 174.640 176.000 -0.139 0.000 0.842 4 Q CA -0.878 54.867 55.803 -0.098 0.000 0.780 4 Q CB 1.269 30.013 28.738 0.009 0.000 1.411 4 Q HN 0.232 nan 8.270 nan 0.000 0.490 5 H N 0.745 119.819 119.070 0.008 0.000 2.800 5 H HA 0.364 4.920 4.556 0.001 0.000 0.291 5 H C -0.729 174.613 175.328 0.024 0.000 1.076 5 H CA 0.200 56.253 56.048 0.008 0.000 1.452 5 H CB 0.466 30.233 29.762 0.009 0.000 1.461 5 H HN 0.287 nan 8.280 nan 0.000 0.488 6 L N 4.643 125.924 121.223 0.097 0.000 2.319 6 L HA 0.320 4.661 4.340 0.001 0.000 0.281 6 L C -0.412 176.498 176.870 0.067 0.000 1.005 6 L CA -0.442 54.448 54.840 0.083 0.000 0.828 6 L CB 1.133 43.206 42.059 0.023 0.000 1.227 6 L HN 0.559 nan 8.230 nan 0.000 0.415 7 C N 1.985 121.307 119.300 0.037 0.000 2.707 7 C HA 0.877 5.337 4.460 0.001 0.000 0.313 7 C C 1.146 176.098 174.990 -0.063 0.000 1.209 7 C CA -0.101 58.914 59.018 -0.004 0.000 1.635 7 C CB 1.017 28.736 27.740 -0.033 0.000 2.206 7 C HN 1.095 nan 8.230 nan 0.000 0.485 8 G N 2.588 111.383 108.800 -0.007 0.000 2.611 8 G HA2 -0.337 3.624 3.960 0.001 0.000 0.301 8 G HA3 -0.337 3.624 3.960 0.001 0.000 0.301 8 G C 1.326 176.187 174.900 -0.065 0.000 1.233 8 G CA 1.334 46.418 45.100 -0.026 0.000 0.993 8 G HN 1.683 nan 8.290 nan 0.000 0.553 9 S N -0.610 115.081 115.700 -0.016 0.000 2.419 9 S HA -0.153 4.317 4.470 0.001 0.000 0.235 9 S C 1.758 176.432 174.600 0.124 0.000 1.019 9 S CA 2.136 60.359 58.200 0.037 0.000 0.982 9 S CB -0.737 62.519 63.200 0.094 0.000 0.789 9 S HN 0.811 nan 8.310 nan 0.000 0.490 10 H N 0.219 119.263 119.070 -0.043 0.000 2.389 10 H HA 0.042 4.599 4.556 0.001 0.000 0.299 10 H C 2.191 177.489 175.328 -0.051 0.000 1.081 10 H CA 1.178 57.212 56.048 -0.023 0.000 1.345 10 H CB -0.115 29.649 29.762 0.003 0.000 1.393 10 H HN 0.335 nan 8.280 nan 0.000 0.520 11 L N 0.748 121.996 121.223 0.043 0.000 2.072 11 L HA -0.082 4.259 4.340 0.001 0.000 0.205 11 L C 2.255 179.015 176.870 -0.183 0.000 1.079 11 L CA 1.019 55.823 54.840 -0.059 0.000 0.752 11 L CB -0.510 41.530 42.059 -0.032 0.000 0.906 11 L HN -0.011 nan 8.230 nan 0.000 0.436 12 V N -0.039 119.724 119.914 -0.252 0.000 2.332 12 V HA -0.293 3.827 4.120 0.001 0.000 0.248 12 V C 2.538 178.522 176.094 -0.183 0.000 1.055 12 V CA 2.078 64.194 62.300 -0.307 0.000 1.038 12 V CB -0.511 31.141 31.823 -0.285 0.000 0.651 12 V HN 0.516 nan 8.190 nan 0.000 0.450 13 E N -0.231 119.930 120.200 -0.065 0.000 2.106 13 E HA -0.140 4.211 4.350 0.001 0.000 0.192 13 E C 2.310 178.951 176.600 0.067 0.000 0.984 13 E CA 1.109 57.533 56.400 0.040 0.000 0.806 13 E CB -0.266 29.462 29.700 0.047 0.000 0.750 13 E HN 0.615 nan 8.360 nan 0.000 0.458 14 A N 1.171 123.983 122.820 -0.014 0.000 1.902 14 A HA -0.155 4.165 4.320 0.001 0.000 0.217 14 A C 2.164 179.645 177.584 -0.172 0.000 1.181 14 A CA 0.978 52.990 52.037 -0.040 0.000 0.623 14 A CB -0.599 18.316 19.000 -0.140 0.000 0.818 14 A HN 0.138 nan 8.150 nan 0.000 0.443 15 L N -1.993 119.010 121.223 -0.366 0.000 2.046 15 L HA -0.203 4.138 4.340 0.001 0.000 0.208 15 L C 2.595 179.104 176.870 -0.601 0.000 1.077 15 L CA 1.811 56.258 54.840 -0.655 0.000 0.747 15 L CB -0.582 40.731 42.059 -1.244 0.000 0.896 15 L HN 0.629 nan 8.230 nan 0.000 0.432 16 Y N 0.559 120.532 120.300 -0.546 0.000 2.128 16 Y HA -0.263 4.288 4.550 0.001 0.000 0.284 16 Y C 2.266 178.178 175.900 0.019 0.000 1.154 16 Y CA 1.602 59.666 58.100 -0.060 0.000 1.149 16 Y CB -0.248 38.255 38.460 0.071 0.000 0.976 16 Y HN 0.002 nan 8.280 nan 0.000 0.505 17 L N -1.291 119.866 121.223 -0.110 0.000 2.056 17 L HA -0.180 4.160 4.340 0.001 0.000 0.207 17 L C 2.344 179.180 176.870 -0.057 0.000 1.078 17 L CA 1.037 55.814 54.840 -0.105 0.000 0.749 17 L CB -0.657 41.498 42.059 0.160 0.000 0.901 17 L HN 0.126 nan 8.230 nan 0.000 0.433 18 V N -1.095 118.798 119.914 -0.036 0.000 2.323 18 V HA -0.259 3.861 4.120 0.001 0.000 0.244 18 V C 2.451 178.511 176.094 -0.057 0.000 1.041 18 V CA 1.672 63.945 62.300 -0.046 0.000 1.025 18 V CB -0.271 31.485 31.823 -0.113 0.000 0.656 18 V HN 0.539 nan 8.190 nan 0.000 0.451 19 C N -0.216 119.047 119.300 -0.061 0.000 2.446 19 C HA 0.326 4.787 4.460 0.001 0.000 0.279 19 C C 2.047 177.042 174.990 0.009 0.000 1.366 19 C CA 0.143 59.168 59.018 0.012 0.000 1.763 19 C CB -1.445 26.369 27.740 0.122 0.000 1.929 19 C HN 0.833 nan 8.230 nan 0.000 0.509 20 G N 1.213 109.970 108.800 -0.070 0.000 2.611 20 G HA2 -0.312 3.649 3.960 0.001 0.000 0.301 20 G HA3 -0.312 3.649 3.960 0.001 0.000 0.301 20 G C 0.613 175.500 174.900 -0.022 0.000 1.233 20 G CA 0.762 45.798 45.100 -0.107 0.000 0.993 20 G HN 0.376 nan 8.290 nan 0.000 0.553 21 E N 1.008 121.205 120.200 -0.005 0.000 2.478 21 E HA 0.021 4.372 4.350 0.001 0.000 0.198 21 E C 2.599 179.226 176.600 0.045 0.000 1.046 21 E CA 0.615 57.030 56.400 0.026 0.000 0.870 21 E CB -0.144 29.567 29.700 0.018 0.000 0.818 21 E HN 0.592 nan 8.360 nan 0.000 0.527 22 R N 0.106 120.639 120.500 0.055 0.000 2.148 22 R HA 0.072 4.413 4.340 0.001 0.000 0.223 22 R C 1.129 177.488 176.300 0.099 0.000 1.088 22 R CA 0.744 56.886 56.100 0.070 0.000 0.985 22 R CB -0.059 30.285 30.300 0.073 0.000 0.880 22 R HN 0.190 nan 8.270 nan 0.000 0.451 23 G N 0.401 109.284 108.800 0.137 0.000 2.725 23 G HA2 -0.229 3.731 3.960 0.001 0.000 0.220 23 G HA3 -0.229 3.731 3.960 0.001 0.000 0.220 23 G C -0.401 174.662 174.900 0.272 0.000 1.357 23 G CA -0.170 45.018 45.100 0.147 0.000 0.866 23 G HN 0.338 nan 8.290 nan 0.000 0.548 24 F N -2.894 117.125 119.950 0.115 0.000 2.817 24 F HA 0.796 5.323 4.527 0.001 0.000 0.317 24 F C -0.784 175.139 175.800 0.205 0.000 1.168 24 F CA -1.696 56.361 58.000 0.094 0.000 0.911 24 F CB 0.787 39.782 39.000 -0.009 0.000 1.337 24 F HN 1.266 nan 8.300 nan 0.000 0.464 25 F N 0.671 120.801 119.950 0.300 0.000 2.540 25 F HA 0.732 5.259 4.527 0.001 0.000 0.317 25 F C -1.869 174.176 175.800 0.407 0.000 1.104 25 F CA -1.605 56.517 58.000 0.203 0.000 0.913 25 F CB 1.465 40.526 39.000 0.101 0.000 1.170 25 F HN 0.687 nan 8.300 nan 0.000 0.450 26 Y N 2.348 122.850 120.300 0.337 0.000 2.345 26 Y HA 0.598 5.148 4.550 0.001 0.000 0.331 26 Y C -1.045 174.981 175.900 0.209 0.000 0.959 26 Y CA -1.066 57.182 58.100 0.246 0.000 1.204 26 Y CB 1.700 40.329 38.460 0.281 0.000 1.135 26 Y HN 0.787 nan 8.280 nan 0.000 0.477 27 T N 8.914 123.360 114.554 -0.179 0.000 3.150 27 T HA 0.207 4.557 4.350 0.001 0.000 0.383 27 T C -1.735 172.754 174.700 -0.352 0.000 1.313 27 T CA -0.936 61.041 62.100 -0.205 0.000 1.235 27 T CB 0.994 69.890 68.868 0.046 0.000 1.088 27 T HN 0.537 nan 8.240 nan 0.000 0.556 28 P HA 0.009 nan 4.420 nan 0.000 0.219 28 P C 0.241 177.449 177.300 -0.154 0.000 1.150 28 P CA 0.677 63.554 63.100 -0.371 0.000 0.814 28 P CB 0.391 31.879 31.700 -0.353 0.000 0.787 29 K N 0.606 120.931 120.400 -0.125 0.000 2.244 29 K HA 0.613 4.934 4.320 0.001 0.000 0.263 29 K C -0.353 176.221 176.600 -0.043 0.000 1.103 29 K CA -0.221 56.029 56.287 -0.061 0.000 0.966 29 K CB 0.331 32.804 32.500 -0.045 0.000 1.429 29 K HN 0.153 nan 8.250 nan 0.000 0.434 30 A N 0.000 122.803 122.820 -0.028 0.000 2.254 30 A HA 0.000 4.320 4.320 0.001 0.000 0.244 30 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 30 A CB 0.000 19.004 19.000 0.007 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486