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 1wav_1_F 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 0.000 175.848 175.800 0.080 0.000 0.967 1 F CA 0.000 58.036 58.000 0.059 0.000 1.383 1 F CB 0.000 39.023 39.000 0.038 0.000 1.145 2 V N 3.050 122.835 119.914 -0.215 0.000 2.913 2 V HA -0.111 4.203 4.120 0.323 0.000 0.260 2 V C 1.959 177.961 176.094 -0.154 0.000 1.098 2 V CA 2.419 64.669 62.300 -0.082 0.000 1.121 2 V CB -1.202 30.613 31.823 -0.013 0.000 0.714 2 V HN 0.703 nan 8.190 nan 0.000 0.487 3 N N 0.232 118.721 118.700 -0.353 0.000 2.270 3 N HA -0.226 4.708 4.740 0.323 0.000 0.181 3 N C 1.766 177.229 175.510 -0.079 0.000 1.016 3 N CA 1.771 54.697 53.050 -0.207 0.000 0.870 3 N CB -0.533 37.801 38.487 -0.255 0.000 0.979 3 N HN 0.660 nan 8.380 nan 0.000 0.431 4 Q N -0.674 119.103 119.800 -0.037 0.000 2.250 4 Q HA -0.100 4.434 4.340 0.323 0.000 0.200 4 Q C 1.825 177.882 176.000 0.096 0.000 0.941 4 Q CA 0.403 56.234 55.803 0.048 0.000 0.872 4 Q CB -0.224 28.562 28.738 0.080 0.000 0.965 4 Q HN 0.549 nan 8.270 nan 0.000 0.480 5 H N 0.107 119.204 119.070 0.044 0.000 2.357 5 H HA -0.100 4.552 4.556 0.160 0.000 0.301 5 H C 1.877 177.229 175.328 0.040 0.000 1.082 5 H CA 1.223 57.307 56.048 0.059 0.000 1.342 5 H CB 0.456 30.250 29.762 0.053 0.000 1.389 5 H HN 0.231 nan 8.280 nan 0.000 0.511 6 L N 0.351 121.625 121.223 0.086 0.000 2.056 6 L HA -0.147 4.387 4.340 0.323 0.000 0.207 6 L C 3.208 180.123 176.870 0.075 0.000 1.078 6 L CA 1.244 56.120 54.840 0.060 0.000 0.749 6 L CB -1.222 40.877 42.059 0.066 0.000 0.901 6 L HN 0.379 nan 8.230 nan 0.000 0.433 7 C N -0.362 118.972 119.300 0.057 0.000 2.442 7 C HA -0.114 4.539 4.460 0.323 0.000 0.279 7 C C 2.921 177.941 174.990 0.049 0.000 1.237 7 C CA 1.027 60.084 59.018 0.065 0.000 1.722 7 C CB -1.384 26.374 27.740 0.030 0.000 2.056 7 C HN 0.637 nan 8.230 nan 0.000 0.469 8 G N 0.118 108.931 108.800 0.022 0.000 2.499 8 G HA2 -0.227 3.926 3.960 0.323 0.000 0.221 8 G HA3 -0.227 3.926 3.960 0.323 0.000 0.221 8 G C 1.800 176.545 174.900 -0.259 0.000 1.109 8 G CA 1.575 46.647 45.100 -0.047 0.000 0.749 8 G HN 0.780 nan 8.290 nan 0.000 0.568 9 S N -0.485 115.075 115.700 -0.233 0.000 2.395 9 S HA -0.056 4.608 4.470 0.323 0.000 0.225 9 S C 1.967 176.384 174.600 -0.305 0.000 1.027 9 S CA 0.889 58.909 58.200 -0.300 0.000 0.965 9 S CB -0.599 62.422 63.200 -0.298 0.000 0.812 9 S HN 0.505 nan 8.310 nan 0.000 0.482 10 H N 1.385 120.370 119.070 -0.141 0.000 2.389 10 H HA 0.154 4.901 4.556 0.319 0.000 0.299 10 H C 2.056 177.300 175.328 -0.141 0.000 1.081 10 H CA 1.408 57.387 56.048 -0.116 0.000 1.345 10 H CB -0.168 29.543 29.762 -0.085 0.000 1.393 10 H HN 0.359 nan 8.280 nan 0.000 0.520 11 L N -0.134 121.061 121.223 -0.047 0.000 2.156 11 L HA -0.109 4.424 4.340 0.323 0.000 0.208 11 L C 2.608 179.323 176.870 -0.259 0.000 1.095 11 L CA 0.298 55.068 54.840 -0.117 0.000 0.770 11 L CB -0.115 41.902 42.059 -0.069 0.000 0.914 11 L HN 0.041 nan 8.230 nan 0.000 0.439 12 V N 0.297 120.000 119.914 -0.352 0.000 2.427 12 V HA -0.280 4.034 4.120 0.323 0.000 0.248 12 V C 2.525 178.441 176.094 -0.297 0.000 1.051 12 V CA 1.988 64.047 62.300 -0.402 0.000 1.048 12 V CB -0.366 31.213 31.823 -0.406 0.000 0.666 12 V HN 0.595 nan 8.190 nan 0.000 0.456 13 E N 1.059 121.144 120.200 -0.191 0.000 2.021 13 E HA -0.301 4.243 4.350 0.323 0.000 0.200 13 E C 2.174 178.739 176.600 -0.058 0.000 1.015 13 E CA 2.128 58.474 56.400 -0.090 0.000 0.824 13 E CB -0.422 29.222 29.700 -0.093 0.000 0.762 13 E HN 0.486 nan 8.360 nan 0.000 0.454 14 A N 1.163 123.924 122.820 -0.099 0.000 1.940 14 A HA -0.119 4.395 4.320 0.323 0.000 0.219 14 A C 2.414 179.872 177.584 -0.209 0.000 1.176 14 A CA 1.494 53.463 52.037 -0.113 0.000 0.631 14 A CB -0.645 18.303 19.000 -0.086 0.000 0.814 14 A HN 0.381 nan 8.150 nan 0.000 0.446 15 L N -2.337 118.657 121.223 -0.383 0.000 2.109 15 L HA -0.136 4.398 4.340 0.323 0.000 0.207 15 L C 2.528 179.040 176.870 -0.597 0.000 1.086 15 L CA 1.327 55.833 54.840 -0.556 0.000 0.760 15 L CB -0.613 40.931 42.059 -0.858 0.000 0.910 15 L HN 0.563 nan 8.230 nan 0.000 0.437 16 Y N 0.348 120.236 120.300 -0.688 0.000 2.193 16 Y HA -0.308 4.436 4.550 0.324 0.000 0.285 16 Y C 2.291 178.156 175.900 -0.060 0.000 1.166 16 Y CA 1.595 59.576 58.100 -0.198 0.000 1.181 16 Y CB -0.003 38.426 38.460 -0.052 0.000 0.976 16 Y HN 0.005 nan 8.280 nan 0.000 0.520 17 L N -0.547 120.551 121.223 -0.208 0.000 2.145 17 L HA -0.054 4.480 4.340 0.323 0.000 0.201 17 L C 2.734 179.495 176.870 -0.181 0.000 1.075 17 L CA 1.654 56.356 54.840 -0.230 0.000 0.773 17 L CB -1.467 40.542 42.059 -0.083 0.000 0.936 17 L HN 0.364 nan 8.230 nan 0.000 0.451 18 V N -3.017 116.813 119.914 -0.141 0.000 2.407 18 V HA -0.249 4.065 4.120 0.323 0.000 0.248 18 V C 2.341 178.382 176.094 -0.090 0.000 1.055 18 V CA 1.709 63.946 62.300 -0.104 0.000 1.049 18 V CB -1.379 30.387 31.823 -0.095 0.000 0.662 18 V HN 0.422 nan 8.190 nan 0.000 0.455 19 C N 0.622 119.870 119.300 -0.086 0.000 2.512 19 C HA 0.528 5.182 4.460 0.323 0.000 0.276 19 C C 2.453 177.421 174.990 -0.035 0.000 1.368 19 C CA 0.110 59.115 59.018 -0.022 0.000 1.755 19 C CB -1.017 26.773 27.740 0.084 0.000 2.008 19 C HN 1.008 nan 8.230 nan 0.000 0.511 20 G N 2.495 111.225 108.800 -0.117 0.000 2.672 20 G HA2 -0.466 3.688 3.960 0.323 0.000 0.332 20 G HA3 -0.466 3.688 3.960 0.323 0.000 0.332 20 G C 1.026 175.900 174.900 -0.043 0.000 1.213 20 G CA 1.264 46.291 45.100 -0.122 0.000 0.980 20 G HN 0.638 nan 8.290 nan 0.000 0.548 21 E N 0.944 121.132 120.200 -0.020 0.000 2.118 21 E HA -0.132 4.412 4.350 0.323 0.000 0.195 21 E C 2.455 179.066 176.600 0.020 0.000 0.992 21 E CA 1.503 57.905 56.400 0.002 0.000 0.804 21 E CB -0.250 29.451 29.700 0.001 0.000 0.741 21 E HN 0.682 nan 8.360 nan 0.000 0.458 22 R N 0.967 121.485 120.500 0.031 0.000 2.066 22 R HA 0.114 4.648 4.340 0.323 0.000 0.232 22 R C 1.397 177.734 176.300 0.063 0.000 1.131 22 R CA 0.814 56.944 56.100 0.049 0.000 0.955 22 R CB -0.570 29.766 30.300 0.060 0.000 0.851 22 R HN 0.342 nan 8.270 nan 0.000 0.432 23 G N 0.146 109.004 108.800 0.097 0.000 2.632 23 G HA2 -0.201 3.953 3.960 0.323 0.000 0.224 23 G HA3 -0.201 3.953 3.960 0.323 0.000 0.224 23 G C -0.307 174.713 174.900 0.200 0.000 1.341 23 G CA -0.142 45.021 45.100 0.105 0.000 0.880 23 G HN 0.388 nan 8.290 nan 0.000 0.566 24 F N -2.817 117.175 119.950 0.070 0.000 3.169 24 F HA 0.847 5.559 4.527 0.309 0.000 0.325 24 F C -0.723 175.159 175.800 0.136 0.000 1.175 24 F CA -1.399 56.620 58.000 0.031 0.000 0.887 24 F CB 0.707 39.666 39.000 -0.069 0.000 1.457 24 F HN 1.318 nan 8.300 nan 0.000 0.496 25 F N 0.128 120.246 119.950 0.280 0.000 2.576 25 F HA 0.781 5.498 4.527 0.316 0.000 0.313 25 F C -2.027 174.023 175.800 0.417 0.000 1.078 25 F CA -1.729 56.388 58.000 0.194 0.000 0.921 25 F CB 1.647 40.708 39.000 0.101 0.000 1.232 25 F HN 0.701 nan 8.300 nan 0.000 0.459 26 Y N 1.809 122.302 120.300 0.323 0.000 2.329 26 Y HA 0.603 5.277 4.550 0.207 0.000 0.328 26 Y C -0.977 175.058 175.900 0.225 0.000 0.992 26 Y CA -0.993 57.246 58.100 0.233 0.000 1.151 26 Y CB 2.101 40.690 38.460 0.215 0.000 1.150 26 Y HN 0.856 nan 8.280 nan 0.000 0.450 27 T N 5.813 120.289 114.554 -0.130 0.000 3.209 27 T HA 0.420 4.964 4.350 0.323 0.000 0.366 27 T C -2.167 172.372 174.700 -0.268 0.000 1.293 27 T CA -1.257 60.776 62.100 -0.113 0.000 1.417 27 T CB 0.432 69.347 68.868 0.078 0.000 1.013 27 T HN 0.457 nan 8.240 nan 0.000 0.572 28 P HA 0.211 nan 4.420 nan 0.000 0.302 28 P C -0.155 177.074 177.300 -0.118 0.000 1.301 28 P CA -0.521 62.377 63.100 -0.337 0.000 0.770 28 P CB 0.594 32.137 31.700 -0.261 0.000 1.458 29 K N -0.500 119.872 120.400 -0.047 0.000 2.339 29 K HA 0.510 5.024 4.320 0.323 0.000 0.286 29 K C -0.347 176.261 176.600 0.014 0.000 1.050 29 K CA -0.270 56.017 56.287 0.001 0.000 0.956 29 K CB 0.098 32.620 32.500 0.036 0.000 0.990 29 K HN 0.529 nan 8.250 nan 0.000 0.475 30 A N 0.000 122.826 122.820 0.010 0.000 2.254 30 A HA 0.000 4.514 4.320 0.323 0.000 0.244 30 A CA 0.000 52.044 52.037 0.011 0.000 0.836 30 A CB 0.000 19.001 19.000 0.001 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486