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 4ins_1_D 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 0.000 175.787 175.800 -0.021 0.000 0.967 1 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 1 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 2 V N -1.190 118.831 119.914 0.178 0.000 2.960 2 V HA 0.624 4.734 4.120 -0.016 0.000 0.315 2 V C -0.686 175.444 176.094 0.061 0.000 1.087 2 V CA -0.988 61.356 62.300 0.074 0.000 0.982 2 V CB 1.939 33.786 31.823 0.041 0.000 1.039 2 V HN 0.758 nan 8.190 nan 0.000 0.437 3 N N 1.808 120.520 118.700 0.020 0.000 2.514 3 N HA 0.498 5.229 4.740 -0.016 0.000 0.277 3 N C -0.729 174.760 175.510 -0.034 0.000 1.126 3 N CA -0.353 52.689 53.050 -0.014 0.000 0.978 3 N CB 1.325 39.795 38.487 -0.028 0.000 1.106 3 N HN 0.744 nan 8.380 nan 0.000 0.461 4 Q N 0.323 120.090 119.800 -0.054 0.000 2.462 4 Q HA 0.242 4.573 4.340 -0.016 0.000 0.285 4 Q C -1.460 174.494 176.000 -0.077 0.000 1.035 4 Q CA -0.743 55.029 55.803 -0.052 0.000 0.799 4 Q CB 2.009 30.739 28.738 -0.014 0.000 1.452 4 Q HN 0.571 nan 8.270 nan 0.000 0.404 5 H N 2.216 121.278 119.070 -0.013 0.000 2.800 5 H HA 0.299 4.844 4.556 -0.019 0.000 0.291 5 H C -0.835 174.485 175.328 -0.014 0.000 1.076 5 H CA 0.300 56.343 56.048 -0.009 0.000 1.452 5 H CB 0.279 30.036 29.762 -0.008 0.000 1.461 5 H HN 0.328 nan 8.280 nan 0.000 0.488 6 L N 4.612 125.899 121.223 0.107 0.000 2.342 6 L HA 0.316 4.647 4.340 -0.016 0.000 0.276 6 L C -0.463 176.464 176.870 0.094 0.000 0.997 6 L CA -0.395 54.489 54.840 0.074 0.000 0.838 6 L CB 1.216 43.292 42.059 0.028 0.000 1.224 6 L HN 0.527 nan 8.230 nan 0.000 0.416 7 C N 2.008 121.379 119.300 0.118 0.000 2.614 7 C HA 0.894 5.344 4.460 -0.016 0.000 0.320 7 C C 1.239 176.295 174.990 0.110 0.000 1.200 7 C CA 0.112 59.199 59.018 0.114 0.000 1.700 7 C CB 1.050 28.850 27.740 0.101 0.000 2.275 7 C HN 1.095 nan 8.230 nan 0.000 0.492 8 G N 2.613 111.455 108.800 0.069 0.000 2.611 8 G HA2 -0.336 3.614 3.960 -0.016 0.000 0.301 8 G HA3 -0.336 3.614 3.960 -0.016 0.000 0.301 8 G C 1.305 176.140 174.900 -0.108 0.000 1.233 8 G CA 1.200 46.302 45.100 0.003 0.000 0.993 8 G HN 1.579 nan 8.290 nan 0.000 0.553 9 S N -0.651 114.936 115.700 -0.189 0.000 2.419 9 S HA -0.154 4.307 4.470 -0.016 0.000 0.233 9 S C 1.814 176.246 174.600 -0.280 0.000 1.016 9 S CA 2.072 60.108 58.200 -0.273 0.000 0.974 9 S CB -0.553 62.479 63.200 -0.281 0.000 0.786 9 S HN 0.744 nan 8.310 nan 0.000 0.492 10 H N 0.716 119.744 119.070 -0.070 0.000 2.423 10 H HA 0.091 4.630 4.556 -0.028 0.000 0.297 10 H C 2.136 177.410 175.328 -0.090 0.000 1.075 10 H CA 1.329 57.339 56.048 -0.063 0.000 1.342 10 H CB -0.428 29.314 29.762 -0.034 0.000 1.395 10 H HN 0.380 nan 8.280 nan 0.000 0.530 11 L N 1.504 122.721 121.223 -0.011 0.000 2.027 11 L HA -0.125 4.206 4.340 -0.016 0.000 0.206 11 L C 2.565 179.307 176.870 -0.215 0.000 1.074 11 L CA 1.278 56.067 54.840 -0.084 0.000 0.745 11 L CB -0.737 41.296 42.059 -0.044 0.000 0.898 11 L HN 0.150 nan 8.230 nan 0.000 0.433 12 V N -3.500 116.231 119.914 -0.305 0.000 2.809 12 V HA -0.095 4.015 4.120 -0.016 0.000 0.256 12 V C 2.196 178.154 176.094 -0.226 0.000 1.080 12 V CA 1.375 63.463 62.300 -0.354 0.000 1.102 12 V CB -0.867 30.747 31.823 -0.349 0.000 0.705 12 V HN 0.477 nan 8.190 nan 0.000 0.475 13 E N 1.437 121.557 120.200 -0.132 0.000 2.106 13 E HA -0.108 4.232 4.350 -0.016 0.000 0.192 13 E C 2.419 179.003 176.600 -0.028 0.000 0.984 13 E CA 1.515 57.891 56.400 -0.040 0.000 0.806 13 E CB -0.302 29.388 29.700 -0.016 0.000 0.750 13 E HN 0.725 nan 8.360 nan 0.000 0.458 14 A N 1.325 124.092 122.820 -0.089 0.000 1.930 14 A HA -0.127 4.183 4.320 -0.016 0.000 0.217 14 A C 2.303 179.758 177.584 -0.215 0.000 1.175 14 A CA 0.891 52.858 52.037 -0.117 0.000 0.627 14 A CB -0.626 18.312 19.000 -0.103 0.000 0.815 14 A HN 0.127 nan 8.150 nan 0.000 0.443 15 L N -2.110 118.889 121.223 -0.373 0.000 2.017 15 L HA -0.202 4.128 4.340 -0.016 0.000 0.208 15 L C 2.580 179.110 176.870 -0.568 0.000 1.073 15 L CA 1.871 56.321 54.840 -0.651 0.000 0.745 15 L CB -0.620 40.709 42.059 -1.216 0.000 0.894 15 L HN 0.608 nan 8.230 nan 0.000 0.432 16 Y N 0.291 120.293 120.300 -0.496 0.000 2.128 16 Y HA -0.323 4.226 4.550 -0.002 0.000 0.284 16 Y C 2.363 178.225 175.900 -0.063 0.000 1.154 16 Y CA 1.731 59.776 58.100 -0.091 0.000 1.149 16 Y CB -0.231 38.248 38.460 0.033 0.000 0.976 16 Y HN 0.028 nan 8.280 nan 0.000 0.505 17 L N -0.754 120.385 121.223 -0.139 0.000 2.017 17 L HA -0.180 4.150 4.340 -0.016 0.000 0.208 17 L C 2.325 179.057 176.870 -0.229 0.000 1.073 17 L CA 1.673 56.400 54.840 -0.188 0.000 0.745 17 L CB -0.762 41.254 42.059 -0.071 0.000 0.894 17 L HN 0.183 nan 8.230 nan 0.000 0.432 18 V N -1.731 118.053 119.914 -0.217 0.000 2.379 18 V HA -0.277 3.834 4.120 -0.016 0.000 0.245 18 V C 2.368 178.357 176.094 -0.175 0.000 1.044 18 V CA 1.750 63.926 62.300 -0.205 0.000 1.036 18 V CB -0.200 31.496 31.823 -0.212 0.000 0.664 18 V HN 0.610 nan 8.190 nan 0.000 0.453 19 C N -0.911 118.290 119.300 -0.165 0.000 2.519 19 C HA 0.439 4.890 4.460 -0.016 0.000 0.281 19 C C 2.101 177.042 174.990 -0.081 0.000 1.331 19 C CA 0.152 59.130 59.018 -0.068 0.000 1.725 19 C CB -0.908 26.867 27.740 0.060 0.000 2.079 19 C HN 0.781 nan 8.230 nan 0.000 0.496 20 G N 2.023 110.702 108.800 -0.203 0.000 2.622 20 G HA2 -0.402 3.548 3.960 -0.016 0.000 0.307 20 G HA3 -0.402 3.548 3.960 -0.016 0.000 0.307 20 G C 0.775 175.624 174.900 -0.085 0.000 1.226 20 G CA 0.948 45.885 45.100 -0.272 0.000 0.997 20 G HN 0.630 nan 8.290 nan 0.000 0.551 21 E N 0.709 120.872 120.200 -0.062 0.000 2.265 21 E HA -0.035 4.305 4.350 -0.016 0.000 0.196 21 E C 2.362 178.969 176.600 0.011 0.000 0.996 21 E CA 1.234 57.628 56.400 -0.010 0.000 0.832 21 E CB -0.185 29.507 29.700 -0.013 0.000 0.756 21 E HN 0.621 nan 8.360 nan 0.000 0.491 22 R N 1.030 121.539 120.500 0.015 0.000 2.189 22 R HA 0.097 4.427 4.340 -0.016 0.000 0.218 22 R C 0.987 177.325 176.300 0.063 0.000 1.074 22 R CA 0.490 56.612 56.100 0.037 0.000 0.991 22 R CB -0.250 30.073 30.300 0.039 0.000 0.883 22 R HN 0.258 nan 8.270 nan 0.000 0.457 23 G N 0.856 109.706 108.800 0.083 0.000 2.829 23 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.628 23 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.628 23 G C -0.410 174.612 174.900 0.204 0.000 1.412 23 G CA -0.213 44.935 45.100 0.080 0.000 0.864 23 G HN 0.332 nan 8.290 nan 0.000 0.544 24 F N -2.205 117.786 119.950 0.068 0.000 2.745 24 F HA 0.858 5.372 4.527 -0.021 0.000 0.316 24 F C -0.632 175.248 175.800 0.133 0.000 1.155 24 F CA -1.955 56.058 58.000 0.022 0.000 0.937 24 F CB 1.085 40.040 39.000 -0.075 0.000 1.361 24 F HN 1.076 nan 8.300 nan 0.000 0.472 25 F N 0.469 120.626 119.950 0.343 0.000 2.540 25 F HA 0.652 5.172 4.527 -0.012 0.000 0.317 25 F C -1.750 174.302 175.800 0.421 0.000 1.104 25 F CA -1.593 56.541 58.000 0.224 0.000 0.913 25 F CB 1.479 40.545 39.000 0.110 0.000 1.170 25 F HN 0.721 nan 8.300 nan 0.000 0.450 26 Y N 2.778 123.273 120.300 0.325 0.000 2.388 26 Y HA 0.525 5.075 4.550 0.001 0.000 0.328 26 Y C -0.643 175.381 175.900 0.206 0.000 0.963 26 Y CA -0.643 57.597 58.100 0.232 0.000 1.240 26 Y CB 1.494 40.115 38.460 0.269 0.000 1.118 26 Y HN 0.832 nan 8.280 nan 0.000 0.484 27 T N 4.543 118.999 114.554 -0.163 0.000 3.150 27 T HA 0.280 4.620 4.350 -0.016 0.000 0.383 27 T C -2.275 172.264 174.700 -0.269 0.000 1.313 27 T CA -1.904 60.104 62.100 -0.154 0.000 1.235 27 T CB 1.018 69.940 68.868 0.091 0.000 1.088 27 T HN 0.443 nan 8.240 nan 0.000 0.556 28 P HA -0.036 nan 4.420 nan 0.000 0.220 28 P C 1.259 178.489 177.300 -0.117 0.000 1.148 28 P CA 0.753 63.681 63.100 -0.286 0.000 0.803 28 P CB 0.304 31.825 31.700 -0.298 0.000 0.782 29 K N -0.372 119.973 120.400 -0.091 0.000 2.365 29 K HA 0.078 4.388 4.320 -0.016 0.000 0.199 29 K C 0.968 177.553 176.600 -0.024 0.000 1.045 29 K CA 0.115 56.377 56.287 -0.042 0.000 0.962 29 K CB -0.164 32.316 32.500 -0.033 0.000 0.759 29 K HN 0.056 nan 8.250 nan 0.000 0.469 30 A N 0.000 122.807 122.820 -0.022 0.000 2.254 30 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 30 A CA 0.000 52.040 52.037 0.004 0.000 0.836 30 A CB 0.000 19.020 19.000 0.034 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486