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_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 0.000 175.827 175.800 0.044 0.000 0.967 1 F CA 0.000 58.017 58.000 0.029 0.000 1.383 1 F CB 0.000 39.012 39.000 0.020 0.000 1.145 2 V N 1.448 121.442 119.914 0.133 0.000 2.392 2 V HA -0.314 3.789 4.120 -0.030 0.000 0.249 2 V C 1.607 177.730 176.094 0.048 0.000 1.059 2 V CA 2.917 65.272 62.300 0.091 0.000 1.051 2 V CB -0.623 31.257 31.823 0.094 0.000 0.658 2 V HN 0.459 nan 8.190 nan 0.000 0.455 3 N N 0.166 118.872 118.700 0.011 0.000 2.223 3 N HA -0.229 4.493 4.740 -0.030 0.000 0.185 3 N C 1.845 177.353 175.510 -0.004 0.000 1.016 3 N CA 1.548 54.604 53.050 0.010 0.000 0.863 3 N CB -0.246 38.239 38.487 -0.003 0.000 0.983 3 N HN 0.746 nan 8.380 nan 0.000 0.429 4 Q N 0.196 119.959 119.800 -0.061 0.000 2.050 4 Q HA -0.258 4.064 4.340 -0.030 0.000 0.202 4 Q C 1.545 177.534 176.000 -0.017 0.000 0.980 4 Q CA 1.669 57.424 55.803 -0.079 0.000 0.840 4 Q CB -0.573 28.039 28.738 -0.210 0.000 0.898 4 Q HN 0.548 nan 8.270 nan 0.000 0.424 5 H N 0.344 119.370 119.070 -0.074 0.000 2.326 5 H HA -0.039 4.500 4.556 -0.029 0.000 0.301 5 H C 1.837 177.183 175.328 0.030 0.000 1.081 5 H CA 1.401 57.455 56.048 0.009 0.000 1.334 5 H CB 0.103 29.900 29.762 0.059 0.000 1.385 5 H HN 0.153 nan 8.280 nan 0.000 0.504 6 L N -0.221 121.096 121.223 0.157 0.000 2.191 6 L HA -0.166 4.157 4.340 -0.030 0.000 0.212 6 L C 2.771 179.717 176.870 0.128 0.000 1.103 6 L CA 1.337 56.258 54.840 0.136 0.000 0.769 6 L CB -0.947 41.191 42.059 0.132 0.000 0.908 6 L HN 0.547 nan 8.230 nan 0.000 0.438 7 C N -0.934 118.413 119.300 0.079 0.000 2.492 7 C HA 0.114 4.557 4.460 -0.030 0.000 0.279 7 C C 2.899 177.915 174.990 0.043 0.000 1.335 7 C CA 0.425 59.489 59.018 0.077 0.000 1.734 7 C CB -1.226 26.529 27.740 0.025 0.000 2.027 7 C HN 0.586 nan 8.230 nan 0.000 0.496 8 G N 0.833 109.626 108.800 -0.012 0.000 2.450 8 G HA2 -0.223 3.719 3.960 -0.030 0.000 0.220 8 G HA3 -0.223 3.719 3.960 -0.030 0.000 0.220 8 G C 1.852 176.638 174.900 -0.190 0.000 1.130 8 G CA 1.522 46.583 45.100 -0.067 0.000 0.760 8 G HN 0.740 nan 8.290 nan 0.000 0.557 9 S N -0.441 115.161 115.700 -0.164 0.000 2.406 9 S HA -0.068 4.384 4.470 -0.030 0.000 0.228 9 S C 1.975 176.448 174.600 -0.212 0.000 1.020 9 S CA 1.064 59.137 58.200 -0.211 0.000 0.965 9 S CB -0.551 62.535 63.200 -0.190 0.000 0.798 9 S HN 0.536 nan 8.310 nan 0.000 0.488 10 H N 0.973 119.990 119.070 -0.088 0.000 2.372 10 H HA 0.204 4.753 4.556 -0.013 0.000 0.301 10 H C 2.238 177.509 175.328 -0.094 0.000 1.065 10 H CA 1.139 57.144 56.048 -0.072 0.000 1.364 10 H CB -0.362 29.371 29.762 -0.048 0.000 1.406 10 H HN 0.290 nan 8.280 nan 0.000 0.521 11 L N 0.667 121.896 121.223 0.009 0.000 2.081 11 L HA -0.172 4.150 4.340 -0.030 0.000 0.212 11 L C 2.373 179.154 176.870 -0.150 0.000 1.080 11 L CA 0.983 55.791 54.840 -0.052 0.000 0.754 11 L CB -0.179 41.875 42.059 -0.009 0.000 0.893 11 L HN 0.062 nan 8.230 nan 0.000 0.433 12 V N -0.388 119.387 119.914 -0.232 0.000 3.041 12 V HA -0.193 3.910 4.120 -0.030 0.000 0.260 12 V C 2.346 178.351 176.094 -0.147 0.000 1.105 12 V CA 1.657 63.799 62.300 -0.263 0.000 1.125 12 V CB -0.130 31.456 31.823 -0.395 0.000 0.730 12 V HN 0.538 nan 8.190 nan 0.000 0.479 13 E N 0.171 120.312 120.200 -0.098 0.000 2.086 13 E HA -0.075 4.257 4.350 -0.030 0.000 0.190 13 E C 2.133 178.726 176.600 -0.012 0.000 0.975 13 E CA 1.113 57.509 56.400 -0.006 0.000 0.813 13 E CB -0.002 29.674 29.700 -0.040 0.000 0.768 13 E HN 0.528 nan 8.360 nan 0.000 0.457 14 A N 1.784 124.563 122.820 -0.068 0.000 1.873 14 A HA -0.089 4.214 4.320 -0.030 0.000 0.215 14 A C 2.314 179.782 177.584 -0.194 0.000 1.186 14 A CA 0.971 52.950 52.037 -0.096 0.000 0.616 14 A CB -0.795 18.158 19.000 -0.078 0.000 0.823 14 A HN 0.295 nan 8.150 nan 0.000 0.442 15 L N -1.785 119.245 121.223 -0.321 0.000 1.991 15 L HA -0.307 4.015 4.340 -0.030 0.000 0.221 15 L C 2.605 179.084 176.870 -0.652 0.000 1.079 15 L CA 2.386 56.871 54.840 -0.592 0.000 0.778 15 L CB -0.783 40.674 42.059 -1.003 0.000 0.893 15 L HN 0.619 nan 8.230 nan 0.000 0.437 16 Y N 0.175 120.069 120.300 -0.677 0.000 2.151 16 Y HA -0.318 4.212 4.550 -0.033 0.000 0.284 16 Y C 2.295 178.140 175.900 -0.092 0.000 1.166 16 Y CA 1.962 59.945 58.100 -0.196 0.000 1.163 16 Y CB -0.339 38.154 38.460 0.054 0.000 0.974 16 Y HN 0.109 nan 8.280 nan 0.000 0.511 17 L N -0.247 120.798 121.223 -0.297 0.000 2.072 17 L HA -0.067 4.256 4.340 -0.030 0.000 0.205 17 L C 2.437 179.166 176.870 -0.235 0.000 1.079 17 L CA 1.895 56.554 54.840 -0.301 0.000 0.752 17 L CB -0.862 41.113 42.059 -0.140 0.000 0.906 17 L HN 0.246 nan 8.230 nan 0.000 0.436 18 V N -3.837 115.958 119.914 -0.200 0.000 2.346 18 V HA -0.172 3.930 4.120 -0.030 0.000 0.244 18 V C 2.354 178.365 176.094 -0.138 0.000 1.037 18 V CA 1.366 63.575 62.300 -0.152 0.000 1.029 18 V CB -1.476 30.266 31.823 -0.134 0.000 0.663 18 V HN 0.516 nan 8.190 nan 0.000 0.454 19 C N 1.205 120.410 119.300 -0.158 0.000 2.436 19 C HA 0.338 4.780 4.460 -0.030 0.000 0.277 19 C C 2.459 177.413 174.990 -0.061 0.000 1.241 19 C CA 1.041 60.010 59.018 -0.081 0.000 1.721 19 C CB -1.658 26.062 27.740 -0.034 0.000 2.043 19 C HN 1.148 nan 8.230 nan 0.000 0.472 20 G N 0.719 109.453 108.800 -0.111 0.000 2.565 20 G HA2 -0.463 3.479 3.960 -0.030 0.000 0.295 20 G HA3 -0.463 3.479 3.960 -0.030 0.000 0.295 20 G C 0.911 175.795 174.900 -0.026 0.000 1.165 20 G CA 1.081 46.103 45.100 -0.130 0.000 0.977 20 G HN 0.561 nan 8.290 nan 0.000 0.546 21 E N 0.930 121.122 120.200 -0.013 0.000 2.147 21 E HA -0.227 4.105 4.350 -0.030 0.000 0.199 21 E C 2.371 179.001 176.600 0.049 0.000 1.005 21 E CA 2.057 58.468 56.400 0.020 0.000 0.810 21 E CB -0.225 29.480 29.700 0.010 0.000 0.736 21 E HN 0.661 nan 8.360 nan 0.000 0.460 22 R N 0.360 120.895 120.500 0.059 0.000 2.307 22 R HA 0.167 4.490 4.340 -0.030 0.000 0.199 22 R C 1.305 177.679 176.300 0.125 0.000 1.000 22 R CA 0.257 56.409 56.100 0.086 0.000 1.023 22 R CB -0.164 30.188 30.300 0.087 0.000 0.908 22 R HN 0.322 nan 8.270 nan 0.000 0.473 23 G N 1.409 110.297 108.800 0.147 0.000 2.598 23 G HA2 -0.278 3.664 3.960 -0.030 0.000 0.244 23 G HA3 -0.278 3.664 3.960 -0.030 0.000 0.244 23 G C -0.250 174.823 174.900 0.288 0.000 1.302 23 G CA 0.013 45.220 45.100 0.178 0.000 0.903 23 G HN 0.370 nan 8.290 nan 0.000 0.575 24 F N -3.150 116.824 119.950 0.040 0.000 3.122 24 F HA 0.760 5.273 4.527 -0.022 0.000 0.325 24 F C -1.015 174.810 175.800 0.040 0.000 1.162 24 F CA -1.831 56.104 58.000 -0.108 0.000 0.876 24 F CB 0.604 39.452 39.000 -0.253 0.000 1.429 24 F HN 1.134 nan 8.300 nan 0.000 0.484 25 F N 0.707 120.818 119.950 0.267 0.000 2.536 25 F HA 0.692 5.204 4.527 -0.025 0.000 0.322 25 F C -1.656 174.324 175.800 0.300 0.000 1.144 25 F CA -1.550 56.538 58.000 0.147 0.000 0.924 25 F CB 1.156 40.213 39.000 0.096 0.000 1.181 25 F HN 0.685 nan 8.300 nan 0.000 0.438 26 Y N 2.454 122.880 120.300 0.209 0.000 2.331 26 Y HA 0.713 5.245 4.550 -0.029 0.000 0.334 26 Y C -1.019 174.968 175.900 0.146 0.000 0.960 26 Y CA -0.786 57.432 58.100 0.197 0.000 1.130 26 Y CB 1.938 40.526 38.460 0.213 0.000 1.164 26 Y HN 0.792 nan 8.280 nan 0.000 0.458 27 T N 6.959 121.228 114.554 -0.476 0.000 2.841 27 T HA 0.318 4.650 4.350 -0.030 0.000 0.285 27 T C -2.036 172.295 174.700 -0.614 0.000 0.991 27 T CA -1.495 60.352 62.100 -0.422 0.000 0.966 27 T CB 1.695 70.481 68.868 -0.138 0.000 0.962 27 T HN 0.394 nan 8.240 nan 0.000 0.438 28 P HA -0.117 nan 4.420 nan 0.000 0.212 28 P C 0.800 178.031 177.300 -0.115 0.000 1.178 28 P CA 1.073 64.028 63.100 -0.241 0.000 0.915 28 P CB 0.049 31.713 31.700 -0.059 0.000 0.788 29 K N 0.007 120.368 120.400 -0.064 0.000 2.293 29 K HA 0.323 4.626 4.320 -0.030 0.000 0.248 29 K C 0.533 177.116 176.600 -0.029 0.000 1.094 29 K CA -0.170 56.101 56.287 -0.027 0.000 0.824 29 K CB -0.694 31.801 32.500 -0.009 0.000 1.106 29 K HN 0.253 nan 8.250 nan 0.000 0.514 30 A N 0.000 122.813 122.820 -0.012 0.000 2.254 30 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 30 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 30 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486