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 3brr_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 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.000 0.000 1.145 2 V N -1.332 118.690 119.914 0.181 0.000 2.837 2 V HA 0.540 4.645 4.120 -0.026 0.000 0.310 2 V C 0.225 176.352 176.094 0.054 0.000 1.059 2 V CA -0.732 61.625 62.300 0.096 0.000 1.004 2 V CB 1.269 33.138 31.823 0.077 0.000 1.045 2 V HN 0.230 nan 8.190 nan 0.000 0.465 3 N N 1.715 120.438 118.700 0.038 0.000 2.415 3 N HA 0.310 5.035 4.740 -0.026 0.000 0.248 3 N C -0.467 175.060 175.510 0.028 0.000 1.271 3 N CA -0.264 52.800 53.050 0.023 0.000 0.913 3 N CB 0.243 38.740 38.487 0.018 0.000 1.129 3 N HN 0.745 nan 8.380 nan 0.000 0.444 4 Q N 0.292 120.111 119.800 0.031 0.000 2.456 4 Q HA 0.193 4.518 4.340 -0.026 0.000 0.283 4 Q C -1.411 174.653 176.000 0.106 0.000 1.084 4 Q CA -0.533 55.301 55.803 0.052 0.000 0.801 4 Q CB 2.127 30.881 28.738 0.025 0.000 1.434 4 Q HN 0.678 nan 8.270 nan 0.000 0.419 5 H N 1.725 120.786 119.070 -0.015 0.000 2.595 5 H HA 0.558 5.103 4.556 -0.017 0.000 0.313 5 H C -1.179 174.144 175.328 -0.009 0.000 1.023 5 H CA -0.386 55.656 56.048 -0.010 0.000 1.218 5 H CB 0.355 30.108 29.762 -0.015 0.000 1.403 5 H HN 0.328 nan 8.280 nan 0.000 0.477 6 L N 6.515 127.799 121.223 0.100 0.000 2.406 6 L HA 0.356 4.681 4.340 -0.026 0.000 0.270 6 L C -0.991 175.908 176.870 0.048 0.000 0.982 6 L CA -0.605 54.250 54.840 0.026 0.000 0.843 6 L CB 1.481 43.570 42.059 0.050 0.000 1.225 6 L HN 0.652 nan 8.230 nan 0.000 0.412 7 C N 1.855 121.171 119.300 0.027 0.000 2.614 7 C HA 0.893 5.337 4.460 -0.026 0.000 0.320 7 C C 1.187 176.232 174.990 0.091 0.000 1.200 7 C CA 0.132 59.184 59.018 0.056 0.000 1.700 7 C CB 1.182 28.922 27.740 0.001 0.000 2.275 7 C HN 1.087 nan 8.230 nan 0.000 0.492 8 G N 2.497 111.336 108.800 0.066 0.000 2.596 8 G HA2 -0.327 3.618 3.960 -0.026 0.000 0.295 8 G HA3 -0.327 3.618 3.960 -0.026 0.000 0.295 8 G C 1.303 176.154 174.900 -0.082 0.000 1.240 8 G CA 1.200 46.305 45.100 0.008 0.000 0.985 8 G HN 1.626 nan 8.290 nan 0.000 0.555 9 S N -0.762 114.823 115.700 -0.190 0.000 2.400 9 S HA -0.201 4.253 4.470 -0.026 0.000 0.232 9 S C 1.803 176.232 174.600 -0.286 0.000 1.025 9 S CA 2.323 60.351 58.200 -0.286 0.000 0.993 9 S CB -0.669 62.334 63.200 -0.329 0.000 0.808 9 S HN 0.857 nan 8.310 nan 0.000 0.478 10 H N 0.768 119.793 119.070 -0.074 0.000 2.422 10 H HA 0.034 4.565 4.556 -0.040 0.000 0.298 10 H C 2.080 177.367 175.328 -0.068 0.000 1.098 10 H CA 1.350 57.358 56.048 -0.067 0.000 1.315 10 H CB -0.275 29.448 29.762 -0.065 0.000 1.382 10 H HN 0.289 nan 8.280 nan 0.000 0.523 11 L N 1.016 122.262 121.223 0.038 0.000 2.017 11 L HA -0.133 4.192 4.340 -0.026 0.000 0.208 11 L C 2.345 179.160 176.870 -0.091 0.000 1.073 11 L CA 1.433 56.277 54.840 0.007 0.000 0.745 11 L CB -0.683 41.425 42.059 0.082 0.000 0.894 11 L HN 0.316 nan 8.230 nan 0.000 0.432 12 V N -3.437 116.368 119.914 -0.181 0.000 2.548 12 V HA -0.135 3.969 4.120 -0.026 0.000 0.249 12 V C 2.172 178.165 176.094 -0.168 0.000 1.055 12 V CA 1.452 63.599 62.300 -0.255 0.000 1.065 12 V CB -1.075 30.572 31.823 -0.293 0.000 0.681 12 V HN 0.518 nan 8.190 nan 0.000 0.462 13 E N 1.553 121.697 120.200 -0.094 0.000 2.118 13 E HA -0.170 4.165 4.350 -0.026 0.000 0.195 13 E C 2.389 178.998 176.600 0.015 0.000 0.992 13 E CA 1.481 57.875 56.400 -0.010 0.000 0.804 13 E CB -0.371 29.325 29.700 -0.008 0.000 0.741 13 E HN 0.733 nan 8.360 nan 0.000 0.458 14 A N 1.345 124.139 122.820 -0.043 0.000 1.898 14 A HA -0.146 4.159 4.320 -0.026 0.000 0.216 14 A C 2.226 179.718 177.584 -0.153 0.000 1.181 14 A CA 0.944 52.941 52.037 -0.066 0.000 0.620 14 A CB -0.636 18.332 19.000 -0.053 0.000 0.819 14 A HN 0.119 nan 8.150 nan 0.000 0.442 15 L N -1.961 119.081 121.223 -0.302 0.000 2.042 15 L HA -0.247 4.077 4.340 -0.026 0.000 0.210 15 L C 2.613 179.188 176.870 -0.491 0.000 1.076 15 L CA 2.064 56.550 54.840 -0.590 0.000 0.749 15 L CB -0.720 40.585 42.059 -1.256 0.000 0.893 15 L HN 0.632 nan 8.230 nan 0.000 0.432 16 Y N 0.208 120.278 120.300 -0.382 0.000 2.181 16 Y HA -0.281 4.265 4.550 -0.008 0.000 0.288 16 Y C 2.337 178.235 175.900 -0.002 0.000 1.146 16 Y CA 1.563 59.661 58.100 -0.003 0.000 1.164 16 Y CB -0.067 38.444 38.460 0.087 0.000 0.982 16 Y HN 0.034 nan 8.280 nan 0.000 0.515 17 L N -0.656 120.513 121.223 -0.090 0.000 2.027 17 L HA -0.113 4.212 4.340 -0.026 0.000 0.206 17 L C 2.281 179.054 176.870 -0.161 0.000 1.074 17 L CA 1.516 56.277 54.840 -0.132 0.000 0.745 17 L CB -0.843 41.207 42.059 -0.015 0.000 0.898 17 L HN 0.157 nan 8.230 nan 0.000 0.433 18 V N -1.501 118.324 119.914 -0.149 0.000 2.427 18 V HA -0.305 3.800 4.120 -0.026 0.000 0.248 18 V C 2.341 178.371 176.094 -0.106 0.000 1.051 18 V CA 1.847 64.064 62.300 -0.139 0.000 1.048 18 V CB -0.446 31.288 31.823 -0.148 0.000 0.666 18 V HN 0.615 nan 8.190 nan 0.000 0.456 19 C N -1.476 117.768 119.300 -0.094 0.000 2.469 19 C HA 0.523 4.967 4.460 -0.026 0.000 0.309 19 C C 2.149 177.114 174.990 -0.041 0.000 1.385 19 C CA 0.045 59.059 59.018 -0.008 0.000 1.890 19 C CB -0.586 27.238 27.740 0.140 0.000 2.245 19 C HN 0.746 nan 8.230 nan 0.000 0.530 20 G N 2.291 111.004 108.800 -0.145 0.000 2.660 20 G HA2 -0.427 3.517 3.960 -0.026 0.000 0.321 20 G HA3 -0.427 3.517 3.960 -0.026 0.000 0.321 20 G C 0.961 175.810 174.900 -0.084 0.000 1.246 20 G CA 1.043 45.976 45.100 -0.278 0.000 1.000 20 G HN 0.670 nan 8.290 nan 0.000 0.550 21 E N 1.016 121.179 120.200 -0.062 0.000 2.267 21 E HA -0.128 4.206 4.350 -0.026 0.000 0.197 21 E C 2.325 178.930 176.600 0.009 0.000 0.998 21 E CA 1.296 57.689 56.400 -0.012 0.000 0.830 21 E CB -0.219 29.476 29.700 -0.008 0.000 0.751 21 E HN 0.669 nan 8.360 nan 0.000 0.491 22 R N 0.999 121.510 120.500 0.018 0.000 2.189 22 R HA 0.060 4.384 4.340 -0.026 0.000 0.218 22 R C 1.114 177.451 176.300 0.062 0.000 1.074 22 R CA 0.597 56.721 56.100 0.040 0.000 0.991 22 R CB -0.270 30.058 30.300 0.046 0.000 0.883 22 R HN 0.313 nan 8.270 nan 0.000 0.457 23 G N 0.771 109.615 108.800 0.074 0.000 2.795 23 G HA2 -0.210 3.734 3.960 -0.026 0.000 0.664 23 G HA3 -0.210 3.734 3.960 -0.026 0.000 0.664 23 G C -0.455 174.561 174.900 0.193 0.000 1.381 23 G CA -0.232 44.897 45.100 0.048 0.000 0.853 23 G HN 0.338 nan 8.290 nan 0.000 0.545 24 F N -3.053 116.940 119.950 0.073 0.000 2.713 24 F HA 0.822 5.331 4.527 -0.031 0.000 0.311 24 F C -1.276 174.613 175.800 0.147 0.000 1.141 24 F CA -2.056 56.028 58.000 0.139 0.000 0.939 24 F CB 0.954 40.021 39.000 0.111 0.000 1.325 24 F HN 0.559 nan 8.300 nan 0.000 0.453 25 F N 1.773 121.902 119.950 0.298 0.000 2.469 25 F HA 0.470 4.983 4.527 -0.023 0.000 0.332 25 F C -1.004 175.051 175.800 0.425 0.000 1.103 25 F CA -0.964 57.170 58.000 0.223 0.000 0.979 25 F CB 1.725 40.794 39.000 0.113 0.000 1.137 25 F HN 0.576 nan 8.300 nan 0.000 0.463 26 Y N 2.682 123.195 120.300 0.353 0.000 2.417 26 Y HA 0.481 5.025 4.550 -0.009 0.000 0.336 26 Y C -0.737 175.285 175.900 0.203 0.000 0.961 26 Y CA -0.777 57.494 58.100 0.284 0.000 1.215 26 Y CB 0.776 39.404 38.460 0.280 0.000 1.120 26 Y HN 0.512 nan 8.280 nan 0.000 0.499 27 T N 8.278 122.708 114.554 -0.205 0.000 2.934 27 T HA 0.357 4.691 4.350 -0.026 0.000 0.328 27 T C -2.759 171.738 174.700 -0.338 0.000 1.068 27 T CA -1.200 60.775 62.100 -0.208 0.000 1.018 27 T CB 0.886 69.746 68.868 -0.013 0.000 1.009 27 T HN 0.453 nan 8.240 nan 0.000 0.471 28 P HA 0.436 nan 4.420 nan 0.000 0.288 28 P C -0.828 176.391 177.300 -0.135 0.000 1.267 28 P CA -0.781 62.136 63.100 -0.304 0.000 0.815 28 P CB 1.249 32.783 31.700 -0.277 0.000 0.989 29 K N 1.851 122.202 120.400 -0.082 0.000 2.419 29 K HA 0.509 4.813 4.320 -0.026 0.000 0.244 29 K C 0.208 176.792 176.600 -0.025 0.000 1.045 29 K CA -0.422 55.836 56.287 -0.047 0.000 1.004 29 K CB 1.788 34.265 32.500 -0.038 0.000 1.376 29 K HN 0.584 nan 8.250 nan 0.000 0.460 30 A N 0.000 122.808 122.820 -0.020 0.000 2.254 30 A HA 0.000 4.304 4.320 -0.026 0.000 0.244 30 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 30 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486