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 1ev6_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.848 175.800 0.080 0.000 0.967 1 F CA 0.000 58.033 58.000 0.054 0.000 1.383 1 F CB 0.000 39.031 39.000 0.052 0.000 1.145 2 V N 1.711 121.751 119.914 0.210 0.000 2.427 2 V HA -0.285 3.837 4.120 0.003 0.000 0.248 2 V C 2.143 178.358 176.094 0.202 0.000 1.051 2 V CA 2.318 64.721 62.300 0.172 0.000 1.048 2 V CB -0.469 31.412 31.823 0.096 0.000 0.666 2 V HN 0.867 nan 8.190 nan 0.000 0.456 3 N N 0.789 119.598 118.700 0.182 0.000 2.166 3 N HA -0.248 4.494 4.740 0.003 0.000 0.186 3 N C 1.700 177.290 175.510 0.134 0.000 1.019 3 N CA 1.698 54.825 53.050 0.128 0.000 0.856 3 N CB -0.608 37.926 38.487 0.078 0.000 0.993 3 N HN 0.577 nan 8.380 nan 0.000 0.426 4 Q N -0.869 119.036 119.800 0.175 0.000 2.119 4 Q HA -0.141 4.201 4.340 0.003 0.000 0.201 4 Q C 1.806 177.903 176.000 0.161 0.000 0.972 4 Q CA 1.320 57.217 55.803 0.156 0.000 0.847 4 Q CB -0.293 28.564 28.738 0.199 0.000 0.903 4 Q HN 0.654 nan 8.270 nan 0.000 0.433 5 H N 0.736 119.884 119.070 0.130 0.000 2.353 5 H HA -0.071 4.487 4.556 0.002 0.000 0.300 5 H C 1.828 177.208 175.328 0.087 0.000 1.090 5 H CA 1.432 57.542 56.048 0.104 0.000 1.327 5 H CB 0.005 29.817 29.762 0.083 0.000 1.383 5 H HN 0.103 nan 8.280 nan 0.000 0.508 6 L N -0.868 120.451 121.223 0.161 0.000 2.056 6 L HA -0.194 4.148 4.340 0.003 0.000 0.207 6 L C 2.939 179.893 176.870 0.140 0.000 1.078 6 L CA 1.102 56.031 54.840 0.148 0.000 0.749 6 L CB -0.711 41.445 42.059 0.163 0.000 0.901 6 L HN 0.502 nan 8.230 nan 0.000 0.433 7 C N 0.684 120.040 119.300 0.094 0.000 2.432 7 C HA -0.116 4.346 4.460 0.003 0.000 0.277 7 C C 2.923 177.949 174.990 0.060 0.000 1.249 7 C CA 1.016 60.080 59.018 0.077 0.000 1.725 7 C CB -1.253 26.517 27.740 0.050 0.000 2.028 7 C HN 0.642 nan 8.230 nan 0.000 0.477 8 G N -0.506 108.301 108.800 0.013 0.000 2.440 8 G HA2 -0.280 3.682 3.960 0.003 0.000 0.218 8 G HA3 -0.280 3.682 3.960 0.003 0.000 0.218 8 G C 1.940 176.709 174.900 -0.217 0.000 1.154 8 G CA 1.369 46.441 45.100 -0.047 0.000 0.767 8 G HN 0.647 nan 8.290 nan 0.000 0.552 9 S N -0.356 115.207 115.700 -0.229 0.000 2.368 9 S HA -0.165 4.307 4.470 0.003 0.000 0.225 9 S C 2.146 176.573 174.600 -0.289 0.000 1.030 9 S CA 1.505 59.533 58.200 -0.286 0.000 0.999 9 S CB -0.501 62.545 63.200 -0.256 0.000 0.844 9 S HN 0.591 nan 8.310 nan 0.000 0.459 10 H N 0.593 119.584 119.070 -0.132 0.000 2.428 10 H HA 0.101 4.657 4.556 0.001 0.000 0.296 10 H C 2.185 177.436 175.328 -0.129 0.000 1.062 10 H CA 1.380 57.365 56.048 -0.105 0.000 1.350 10 H CB -0.228 29.494 29.762 -0.067 0.000 1.403 10 H HN 0.377 nan 8.280 nan 0.000 0.533 11 L N 0.059 121.262 121.223 -0.032 0.000 2.017 11 L HA -0.161 4.181 4.340 0.003 0.000 0.208 11 L C 2.668 179.400 176.870 -0.230 0.000 1.073 11 L CA 0.710 55.498 54.840 -0.087 0.000 0.745 11 L CB -0.378 41.674 42.059 -0.012 0.000 0.894 11 L HN 0.050 nan 8.230 nan 0.000 0.432 12 V N -0.531 119.178 119.914 -0.342 0.000 2.392 12 V HA -0.253 3.869 4.120 0.003 0.000 0.249 12 V C 2.569 178.454 176.094 -0.349 0.000 1.059 12 V CA 1.586 63.621 62.300 -0.442 0.000 1.051 12 V CB -0.423 31.151 31.823 -0.415 0.000 0.658 12 V HN 0.414 nan 8.190 nan 0.000 0.455 13 E N 0.079 120.143 120.200 -0.226 0.000 2.072 13 E HA -0.136 4.216 4.350 0.003 0.000 0.191 13 E C 2.357 178.908 176.600 -0.081 0.000 0.985 13 E CA 1.444 57.771 56.400 -0.122 0.000 0.801 13 E CB -0.443 29.184 29.700 -0.122 0.000 0.750 13 E HN 0.559 nan 8.360 nan 0.000 0.452 14 A N 0.978 123.725 122.820 -0.121 0.000 1.902 14 A HA -0.135 4.187 4.320 0.003 0.000 0.217 14 A C 2.401 179.878 177.584 -0.178 0.000 1.181 14 A CA 1.062 53.038 52.037 -0.103 0.000 0.623 14 A CB -0.687 18.263 19.000 -0.083 0.000 0.818 14 A HN 0.208 nan 8.150 nan 0.000 0.443 15 L N -2.109 118.903 121.223 -0.352 0.000 2.046 15 L HA -0.202 4.140 4.340 0.003 0.000 0.208 15 L C 2.596 179.197 176.870 -0.448 0.000 1.077 15 L CA 1.795 56.301 54.840 -0.558 0.000 0.747 15 L CB -0.669 40.713 42.059 -1.129 0.000 0.896 15 L HN 0.598 nan 8.230 nan 0.000 0.432 16 Y N 0.807 120.814 120.300 -0.489 0.000 2.128 16 Y HA -0.270 4.281 4.550 0.000 0.000 0.284 16 Y C 2.297 178.195 175.900 -0.003 0.000 1.154 16 Y CA 1.624 59.711 58.100 -0.023 0.000 1.149 16 Y CB -0.217 38.271 38.460 0.047 0.000 0.976 16 Y HN 0.007 nan 8.280 nan 0.000 0.505 17 L N -0.696 120.487 121.223 -0.066 0.000 2.072 17 L HA -0.147 4.195 4.340 0.003 0.000 0.205 17 L C 2.533 179.329 176.870 -0.123 0.000 1.079 17 L CA 1.272 56.039 54.840 -0.121 0.000 0.752 17 L CB -0.890 41.156 42.059 -0.022 0.000 0.906 17 L HN 0.290 nan 8.230 nan 0.000 0.436 18 V N -4.090 115.763 119.914 -0.102 0.000 2.379 18 V HA -0.204 3.917 4.120 0.003 0.000 0.245 18 V C 2.258 178.311 176.094 -0.069 0.000 1.044 18 V CA 1.428 63.680 62.300 -0.081 0.000 1.036 18 V CB -1.074 30.702 31.823 -0.080 0.000 0.664 18 V HN 0.460 nan 8.190 nan 0.000 0.453 19 C N 0.926 120.190 119.300 -0.061 0.000 2.464 19 C HA 0.451 4.912 4.460 0.003 0.000 0.278 19 C C 2.240 177.213 174.990 -0.029 0.000 1.375 19 C CA 0.273 59.287 59.018 -0.007 0.000 1.761 19 C CB -1.460 26.338 27.740 0.097 0.000 1.944 19 C HN 1.052 nan 8.230 nan 0.000 0.509 20 G N 1.147 109.882 108.800 -0.109 0.000 2.614 20 G HA2 -0.404 3.558 3.960 0.003 0.000 0.303 20 G HA3 -0.404 3.558 3.960 0.003 0.000 0.303 20 G C 1.069 175.914 174.900 -0.092 0.000 1.270 20 G CA 1.629 46.637 45.100 -0.153 0.000 0.988 20 G HN 0.587 nan 8.290 nan 0.000 0.551 21 E N -0.295 119.869 120.200 -0.061 0.000 2.219 21 E HA -0.193 4.159 4.350 0.003 0.000 0.198 21 E C 2.446 179.044 176.600 -0.002 0.000 0.998 21 E CA 2.269 58.653 56.400 -0.027 0.000 0.818 21 E CB -0.485 29.204 29.700 -0.019 0.000 0.741 21 E HN 0.818 nan 8.360 nan 0.000 0.477 22 R N -1.072 119.433 120.500 0.008 0.000 2.148 22 R HA 0.287 4.628 4.340 0.003 0.000 0.227 22 R C 1.684 178.015 176.300 0.052 0.000 1.103 22 R CA 0.574 56.694 56.100 0.033 0.000 0.983 22 R CB -0.414 29.911 30.300 0.042 0.000 0.874 22 R HN 0.656 nan 8.270 nan 0.000 0.451 23 G N 0.179 109.017 108.800 0.064 0.000 2.855 23 G HA2 -0.196 3.766 3.960 0.003 0.000 0.352 23 G HA3 -0.196 3.766 3.960 0.003 0.000 0.352 23 G C -0.329 174.657 174.900 0.144 0.000 1.415 23 G CA -0.151 44.982 45.100 0.056 0.000 0.871 23 G HN 0.341 nan 8.290 nan 0.000 0.543 24 F N -2.489 117.485 119.950 0.039 0.000 2.745 24 F HA 0.850 5.378 4.527 0.002 0.000 0.316 24 F C -0.606 175.230 175.800 0.061 0.000 1.155 24 F CA -1.969 56.002 58.000 -0.047 0.000 0.937 24 F CB 1.029 39.947 39.000 -0.136 0.000 1.361 24 F HN 1.092 nan 8.300 nan 0.000 0.472 25 F N 0.541 120.667 119.950 0.293 0.000 2.507 25 F HA 0.684 5.214 4.527 0.005 0.000 0.325 25 F C -1.805 174.224 175.800 0.380 0.000 1.116 25 F CA -1.689 56.422 58.000 0.185 0.000 0.930 25 F CB 1.326 40.382 39.000 0.094 0.000 1.146 25 F HN 0.654 nan 8.300 nan 0.000 0.447 26 Y N 3.220 123.736 120.300 0.361 0.000 2.555 26 Y HA 0.496 5.050 4.550 0.005 0.000 0.326 26 Y C -0.485 175.552 175.900 0.229 0.000 0.984 26 Y CA -0.893 57.379 58.100 0.287 0.000 1.298 26 Y CB 1.361 39.996 38.460 0.293 0.000 1.094 26 Y HN 0.842 nan 8.280 nan 0.000 0.500 27 T N 4.578 119.055 114.554 -0.128 0.000 3.155 27 T HA 0.274 4.625 4.350 0.003 0.000 0.384 27 T C -1.699 172.829 174.700 -0.287 0.000 1.351 27 T CA -1.704 60.324 62.100 -0.120 0.000 1.198 27 T CB 0.963 69.846 68.868 0.025 0.000 1.106 27 T HN 0.548 nan 8.240 nan 0.000 0.564 28 P HA -0.018 nan 4.420 nan 0.000 0.223 28 P C 0.983 178.219 177.300 -0.107 0.000 1.144 28 P CA 0.857 63.764 63.100 -0.323 0.000 0.783 28 P CB -0.215 31.384 31.700 -0.169 0.000 0.771 29 K N 0.000 120.359 120.400 -0.069 0.000 0.000 29 K HA 0.000 4.322 4.320 0.003 0.000 0.000 29 K CA 0.000 56.274 56.287 -0.022 0.000 0.000 29 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000