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 1hls_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALHLVCG ERGFFYTPKT 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 4.498 4.527 -0.048 0.000 0.279 1 F C 0.000 175.780 175.800 -0.033 0.000 0.967 1 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 1 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 2 V N 3.008 122.708 119.914 -0.357 0.000 2.834 2 V HA 0.044 3.780 4.120 -0.640 0.000 0.301 2 V C 0.119 176.073 176.094 -0.233 0.000 1.066 2 V CA -0.988 61.072 62.300 -0.400 0.000 1.052 2 V CB 0.828 32.510 31.823 -0.236 0.000 1.021 2 V HN -0.201 7.893 8.190 -0.160 0.000 0.480 3 N N 4.534 123.107 118.700 -0.213 0.000 2.416 3 N HA -0.100 4.554 4.740 -0.144 0.000 0.291 3 N C -0.598 174.848 175.510 -0.105 0.000 1.257 3 N CA 0.419 53.383 53.050 -0.143 0.000 1.043 3 N CB -0.793 37.625 38.487 -0.116 0.000 1.441 3 N HN 0.238 8.469 8.380 -0.248 0.000 0.490 4 Q N 1.349 121.085 119.800 -0.107 0.000 2.421 4 Q HA 0.169 4.529 4.340 0.033 0.000 0.280 4 Q C -0.889 175.056 176.000 -0.092 0.000 1.085 4 Q CA -1.434 54.347 55.803 -0.037 0.000 0.807 4 Q CB 2.283 31.018 28.738 -0.006 0.000 1.405 4 Q HN -0.285 7.905 8.270 -0.121 0.008 0.419 5 H N 0.862 119.900 119.070 -0.054 0.000 2.683 5 H HA 0.090 4.626 4.556 -0.034 0.000 0.339 5 H C -0.021 175.273 175.328 -0.056 0.000 1.081 5 H CA -0.076 55.941 56.048 -0.051 0.000 1.432 5 H CB 0.649 30.374 29.762 -0.061 0.000 1.462 5 H HN 0.265 8.727 8.280 0.303 0.000 0.557 6 L N 4.408 125.661 121.223 0.051 0.000 2.288 6 L HA 0.131 4.518 4.340 0.078 0.000 0.283 6 L C -0.983 175.934 176.870 0.078 0.000 1.072 6 L CA -0.634 54.239 54.840 0.055 0.000 0.862 6 L CB -0.947 41.121 42.059 0.015 0.000 1.245 6 L HN 0.129 8.373 8.230 0.023 0.000 0.432 7 C N 2.976 122.304 119.300 0.046 0.000 2.379 7 C HA 0.265 4.786 4.460 0.102 0.000 0.323 7 C C -0.041 175.038 174.990 0.149 0.000 1.262 7 C CA -0.410 58.647 59.018 0.065 0.000 1.581 7 C CB 1.559 29.291 27.740 -0.014 0.000 2.221 7 C HN 0.153 8.357 8.230 -0.043 0.000 0.497 8 G N 4.596 113.505 108.800 0.183 0.000 2.525 8 G HA2 -0.369 3.707 3.960 0.193 0.000 0.248 8 G HA3 -0.369 3.722 3.960 0.218 0.000 0.248 8 G C 0.853 175.886 174.900 0.222 0.000 1.238 8 G CA 0.649 45.877 45.100 0.214 0.000 0.926 8 G HN 0.082 8.476 8.290 0.172 0.000 0.574 9 S N 4.098 119.892 115.700 0.158 0.000 2.500 9 S HA -0.238 4.271 4.470 0.066 0.000 0.239 9 S C 1.655 176.208 174.600 -0.078 0.000 0.989 9 S CA 2.367 60.587 58.200 0.033 0.000 0.951 9 S CB -0.098 63.091 63.200 -0.019 0.000 0.759 9 S HN 0.386 8.790 8.310 0.157 0.000 0.523 10 H N 2.546 121.590 119.070 -0.043 0.000 2.319 10 H HA -0.313 4.206 4.556 -0.062 0.000 0.297 10 H C 2.441 177.686 175.328 -0.138 0.000 1.097 10 H CA 3.821 59.830 56.048 -0.065 0.000 1.285 10 H CB -0.094 29.655 29.762 -0.022 0.000 1.368 10 H HN -0.623 7.761 8.280 0.290 0.070 0.495 11 L N -1.548 119.640 121.223 -0.059 0.000 2.131 11 L HA -0.298 3.947 4.340 -0.157 0.000 0.210 11 L C 1.183 177.742 176.870 -0.519 0.000 1.092 11 L CA 2.825 57.506 54.840 -0.266 0.000 0.759 11 L CB -0.029 41.855 42.059 -0.292 0.000 0.903 11 L HN -0.518 7.733 8.230 0.034 -0.000 0.435 12 V N -1.843 117.725 119.914 -0.576 0.000 2.515 12 V HA -0.462 3.169 4.120 -0.815 0.000 0.250 12 V C 1.816 177.668 176.094 -0.403 0.000 1.058 12 V CA 3.628 65.595 62.300 -0.555 0.000 1.064 12 V CB -0.610 31.081 31.823 -0.220 0.000 0.675 12 V HN -0.466 7.321 8.190 -0.443 0.137 0.461 13 E N -1.994 118.054 120.200 -0.254 0.000 2.347 13 E HA -0.208 3.946 4.350 -0.327 0.000 0.196 13 E C 0.434 177.093 176.600 0.100 0.000 1.008 13 E CA 2.298 58.625 56.400 -0.122 0.000 0.852 13 E CB -0.249 29.381 29.700 -0.116 0.000 0.783 13 E HN -0.413 7.661 8.360 -0.239 0.143 0.505 14 A N -2.583 120.179 122.820 -0.097 0.000 2.197 14 A HA 0.068 4.340 4.320 -0.079 0.000 0.210 14 A C 1.188 178.614 177.584 -0.264 0.000 1.180 14 A CA 1.745 53.706 52.037 -0.127 0.000 0.846 14 A CB 0.833 19.764 19.000 -0.114 0.000 0.884 14 A HN -0.340 7.508 8.150 -0.201 0.182 0.487 15 L N -0.960 119.983 121.223 -0.466 0.000 2.049 15 L HA -0.405 3.661 4.340 -0.457 0.000 0.203 15 L C 1.583 177.988 176.870 -0.774 0.000 1.074 15 L CA 3.213 57.620 54.840 -0.722 0.000 0.749 15 L CB -0.046 41.301 42.059 -1.187 0.000 0.907 15 L HN -0.188 7.626 8.230 -0.496 0.118 0.439 16 H N -1.936 116.467 119.070 -1.111 0.000 2.456 16 H HA -0.315 4.248 4.556 0.013 0.000 0.296 16 H C 2.072 177.321 175.328 -0.132 0.000 1.079 16 H CA 2.729 58.572 56.048 -0.342 0.000 1.322 16 H CB -0.205 29.573 29.762 0.028 0.000 1.388 16 H HN -0.401 7.348 8.280 -0.885 0.000 0.538 17 L N -2.629 118.052 121.223 -0.904 0.000 2.156 17 L HA -0.200 3.692 4.340 -0.747 0.000 0.208 17 L C 0.729 177.412 176.870 -0.311 0.000 1.095 17 L CA 2.207 56.643 54.840 -0.673 0.000 0.770 17 L CB -0.247 41.523 42.059 -0.482 0.000 0.914 17 L HN -0.271 7.441 8.230 -0.664 0.119 0.439 18 V N -1.943 117.824 119.914 -0.245 0.000 2.719 18 V HA -0.286 3.758 4.120 -0.128 0.000 0.252 18 V C 0.613 176.660 176.094 -0.080 0.000 1.065 18 V CA 2.374 64.590 62.300 -0.140 0.000 1.086 18 V CB -0.368 31.380 31.823 -0.124 0.000 0.700 18 V HN -0.576 7.314 8.190 -0.295 0.122 0.467 19 C N -3.768 115.499 119.300 -0.054 0.000 2.742 19 C HA 0.337 4.820 4.460 0.038 0.000 0.284 19 C C 0.836 175.842 174.990 0.028 0.000 1.481 19 C CA 0.314 59.357 59.018 0.041 0.000 1.809 19 C CB 1.077 28.919 27.740 0.169 0.000 1.991 19 C HN -0.266 7.776 8.230 -0.105 0.126 0.660 20 G N 0.322 109.150 108.800 0.047 0.000 2.408 20 G HA2 -0.167 3.841 3.960 -0.005 0.000 0.204 20 G HA3 -0.167 3.801 3.960 0.013 0.000 0.204 20 G C 0.165 175.126 174.900 0.103 0.000 1.186 20 G CA 0.004 45.126 45.100 0.036 0.000 1.139 20 G HN -0.223 8.124 8.290 0.094 0.000 0.563 21 E N 2.943 123.186 120.200 0.072 0.000 2.209 21 E HA -0.288 4.113 4.350 0.085 0.000 0.196 21 E C 1.271 177.916 176.600 0.074 0.000 0.993 21 E CA 2.043 58.486 56.400 0.072 0.000 0.819 21 E CB -0.251 29.476 29.700 0.046 0.000 0.745 21 E HN 0.340 8.728 8.360 0.047 0.000 0.477 22 R N -3.098 117.449 120.500 0.078 0.000 2.083 22 R HA -0.184 4.191 4.340 0.058 0.000 0.237 22 R C 0.675 177.032 176.300 0.096 0.000 1.137 22 R CA 0.446 56.594 56.100 0.079 0.000 0.951 22 R CB 0.056 30.408 30.300 0.087 0.000 0.851 22 R HN 0.062 8.343 8.270 0.072 0.033 0.434 23 G N -2.111 106.786 108.800 0.162 0.000 2.483 23 G HA2 -0.261 3.808 3.960 0.182 0.000 0.521 23 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.521 23 G C -2.092 172.981 174.900 0.288 0.000 1.278 23 G CA -0.641 44.538 45.100 0.133 0.000 0.965 23 G HN -0.551 7.858 8.290 0.198 0.000 0.504 24 F N -3.394 116.630 119.950 0.123 0.000 2.741 24 F HA 0.249 4.906 4.527 0.217 0.000 0.313 24 F C -1.486 174.435 175.800 0.201 0.000 1.153 24 F CA -1.372 56.707 58.000 0.131 0.000 0.931 24 F CB 0.995 39.991 39.000 -0.007 0.000 1.335 24 F HN -0.407 7.440 8.300 -0.755 0.000 0.460 25 F N -0.691 119.410 119.950 0.252 0.000 2.366 25 F HA 0.374 4.926 4.527 0.042 0.000 0.357 25 F C -1.234 174.753 175.800 0.313 0.000 1.107 25 F CA -2.135 55.960 58.000 0.159 0.000 1.208 25 F CB -0.579 38.476 39.000 0.091 0.000 1.464 25 F HN -0.023 8.231 8.300 -0.076 0.000 0.501 26 Y N 4.308 124.688 120.300 0.132 0.000 2.385 26 Y HA -0.071 4.445 4.550 -0.057 0.000 0.346 26 Y C -0.009 175.945 175.900 0.089 0.000 1.270 26 Y CA -0.126 58.025 58.100 0.085 0.000 1.472 26 Y CB 0.788 39.377 38.460 0.215 0.000 1.354 26 Y HN -0.009 8.543 8.280 0.454 0.000 0.611 27 T N 4.484 118.688 114.554 -0.582 0.000 3.532 27 T HA 0.168 4.429 4.350 -0.149 0.000 0.241 27 T C -2.279 172.097 174.700 -0.539 0.000 1.238 27 T CA -2.336 59.546 62.100 -0.364 0.000 1.405 27 T CB -0.474 68.288 68.868 -0.176 0.000 0.971 27 T HN 0.141 7.612 8.240 -1.281 0.000 0.640 28 P HA 0.279 4.475 4.420 -0.373 0.000 0.291 28 P C -1.097 176.127 177.300 -0.126 0.000 1.287 28 P CA -0.153 62.770 63.100 -0.294 0.000 0.767 28 P CB 1.312 33.004 31.700 -0.014 0.000 1.290 29 K N -4.163 116.210 120.400 -0.045 0.000 2.826 29 K HA 0.061 4.365 4.320 -0.026 0.000 0.187 29 K C -0.614 175.988 176.600 0.004 0.000 1.662 29 K CA 1.202 57.475 56.287 -0.022 0.000 1.307 29 K CB 0.316 32.801 32.500 -0.024 0.000 1.792 29 K HN 0.375 8.618 8.250 -0.012 0.000 0.618 30 T N 0.000 114.565 114.554 0.019 0.000 3.816 30 T HA 0.000 4.362 4.350 0.020 0.000 0.228 30 T CA 0.000 62.116 62.100 0.027 0.000 1.349 30 T CB 0.000 68.887 68.868 0.031 0.000 0.612 30 T HN 0.000 8.254 8.240 0.023 0.000 0.658