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 1lu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVcPRILLEc KKDSDcLAEc VcLEHGYcG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.303 176.300 0.005 0.000 0.893 1 R CA 0.000 56.103 56.100 0.004 0.000 0.921 1 R CB 0.000 30.303 30.300 0.005 0.000 0.687 2 V N 3.754 123.672 119.914 0.006 0.000 2.311 2 V HA 0.401 4.521 4.120 0.000 0.000 0.275 2 V C -0.433 175.666 176.094 0.008 0.000 1.022 2 V CA -0.564 61.739 62.300 0.006 0.000 0.830 2 V CB 0.958 32.785 31.823 0.005 0.000 1.012 2 V HN 0.708 nan 8.190 nan 0.000 0.452 3 c N 8.808 127.413 118.600 0.009 0.000 2.407 3 c HA 0.656 5.227 4.570 0.000 0.000 0.328 3 c C -2.372 171.726 174.090 0.012 0.000 1.137 3 c CA -1.793 54.543 56.329 0.012 0.000 1.390 3 c CB 1.025 43.543 42.510 0.014 0.000 1.989 3 c HN 0.753 nan 8.230 nan 0.000 0.432 4 P HA 0.176 nan 4.420 nan 0.000 0.268 4 P C -0.439 176.870 177.300 0.015 0.000 1.208 4 P CA 0.143 63.251 63.100 0.013 0.000 0.777 4 P CB 0.513 32.221 31.700 0.013 0.000 0.875 5 R N 2.552 123.059 120.500 0.012 0.000 3.710 5 R HA 0.330 4.670 4.340 0.000 0.000 0.201 5 R C -0.080 176.229 176.300 0.015 0.000 1.641 5 R CA -0.057 56.050 56.100 0.011 0.000 1.390 5 R CB -1.308 28.995 30.300 0.005 0.000 1.341 5 R HN 0.518 nan 8.270 nan 0.000 0.728 6 I N 1.704 122.289 120.570 0.024 0.000 2.498 6 I HA 0.181 4.351 4.170 0.000 0.000 0.290 6 I C -0.322 175.824 176.117 0.048 0.000 1.032 6 I CA -1.349 59.969 61.300 0.030 0.000 1.073 6 I CB 2.229 40.245 38.000 0.027 0.000 1.251 6 I HN 0.030 nan 8.210 nan 0.000 0.426 7 L N 7.931 129.188 121.223 0.056 0.000 2.369 7 L HA 0.438 4.778 4.340 0.000 0.000 0.279 7 L C -1.085 175.857 176.870 0.120 0.000 1.108 7 L CA 0.640 55.539 54.840 0.097 0.000 0.852 7 L CB -0.085 42.023 42.059 0.081 0.000 1.169 7 L HN 0.445 nan 8.230 nan 0.000 0.452 8 L N 5.063 126.380 121.223 0.156 0.000 2.464 8 L HA 0.465 4.805 4.340 0.000 0.000 0.266 8 L C -0.219 176.696 176.870 0.075 0.000 0.965 8 L CA -0.682 54.216 54.840 0.097 0.000 0.833 8 L CB 2.208 44.300 42.059 0.054 0.000 1.296 8 L HN 0.565 nan 8.230 nan 0.000 0.405 9 E N 1.466 121.632 120.200 -0.056 0.000 2.345 9 E HA 0.549 4.899 4.350 0.000 0.000 0.259 9 E C -0.817 175.701 176.600 -0.138 0.000 1.117 9 E CA -0.401 55.851 56.400 -0.246 0.000 0.913 9 E CB 1.669 31.189 29.700 -0.300 0.000 1.057 9 E HN 0.646 nan 8.360 nan 0.000 0.432 10 c N -0.628 117.879 118.600 -0.156 0.000 3.284 10 c HA 0.435 5.005 4.570 0.000 0.000 0.338 10 c C 0.221 174.261 174.090 -0.084 0.000 1.237 10 c CA -0.920 55.358 56.329 -0.086 0.000 1.276 10 c CB 1.378 43.864 42.510 -0.040 0.000 1.601 10 c HN 0.689 nan 8.230 nan 0.000 0.494 11 K N 0.328 120.695 120.400 -0.055 0.000 2.365 11 K HA 0.302 4.623 4.320 0.000 0.000 0.195 11 K C 0.246 176.831 176.600 -0.026 0.000 1.079 11 K CA 0.657 56.918 56.287 -0.044 0.000 0.979 11 K CB 0.230 32.706 32.500 -0.040 0.000 0.929 11 K HN 0.697 nan 8.250 nan 0.000 0.523 12 K N 0.558 120.947 120.400 -0.019 0.000 2.480 12 K HA 0.211 4.531 4.320 0.000 0.000 0.258 12 K C 0.036 176.634 176.600 -0.005 0.000 0.990 12 K CA -0.581 55.700 56.287 -0.010 0.000 0.857 12 K CB 1.254 33.749 32.500 -0.009 0.000 1.384 12 K HN -0.297 nan 8.250 nan 0.000 0.446 13 D N 0.759 121.160 120.400 0.001 0.000 2.182 13 D HA -0.145 4.496 4.640 0.000 0.000 0.201 13 D C 1.518 177.820 176.300 0.003 0.000 0.986 13 D CA 1.705 55.708 54.000 0.005 0.000 0.847 13 D CB -0.034 40.770 40.800 0.007 0.000 0.942 13 D HN 0.595 nan 8.370 nan 0.000 0.467 14 S N 0.336 116.036 115.700 0.000 0.000 2.442 14 S HA -0.156 4.314 4.470 0.000 0.000 0.236 14 S C 1.327 175.926 174.600 -0.002 0.000 1.007 14 S CA 0.874 59.073 58.200 -0.001 0.000 0.965 14 S CB -0.080 63.118 63.200 -0.002 0.000 0.773 14 S HN 0.076 nan 8.310 nan 0.000 0.504 15 D N 0.760 121.157 120.400 -0.005 0.000 2.348 15 D HA 0.135 4.775 4.640 0.000 0.000 0.216 15 D C 0.437 176.737 176.300 -0.000 0.000 0.970 15 D CA 0.271 54.267 54.000 -0.007 0.000 0.889 15 D CB -0.201 40.589 40.800 -0.017 0.000 0.912 15 D HN 0.427 nan 8.370 nan 0.000 0.524 16 c N 0.426 119.029 118.600 0.005 0.000 2.335 16 c HA 0.505 5.075 4.570 0.000 0.000 0.363 16 c C 0.637 174.734 174.090 0.012 0.000 1.198 16 c CA -0.963 55.374 56.329 0.013 0.000 2.279 16 c CB 1.069 43.590 42.510 0.018 0.000 2.334 16 c HN 0.102 nan 8.230 nan 0.000 0.559 17 L N 1.951 123.183 121.223 0.015 0.000 2.379 17 L HA 0.572 4.912 4.340 0.000 0.000 0.269 17 L C 0.983 177.860 176.870 0.012 0.000 1.084 17 L CA 0.458 55.306 54.840 0.013 0.000 0.802 17 L CB 0.532 42.600 42.059 0.014 0.000 1.175 17 L HN 1.078 nan 8.230 nan 0.000 0.448 18 A N 2.621 125.447 122.820 0.010 0.000 5.382 18 A HA -0.297 4.024 4.320 0.000 0.000 0.307 18 A C 0.840 178.429 177.584 0.009 0.000 1.937 18 A CA 1.519 53.561 52.037 0.009 0.000 0.715 18 A CB -1.042 17.963 19.000 0.009 0.000 1.293 18 A HN 0.835 nan 8.150 nan 0.000 0.374 19 E N -0.627 119.579 120.200 0.010 0.000 2.437 19 E HA 0.306 4.656 4.350 0.000 0.000 0.195 19 E C -0.216 176.392 176.600 0.013 0.000 1.029 19 E CA -0.090 56.316 56.400 0.010 0.000 0.948 19 E CB -0.051 29.654 29.700 0.008 0.000 1.082 19 E HN 0.586 nan 8.360 nan 0.000 0.456 20 c N 0.921 119.531 118.600 0.016 0.000 2.689 20 c HA 0.244 4.814 4.570 0.000 0.000 0.409 20 c C 0.813 174.915 174.090 0.021 0.000 1.293 20 c CA -0.627 55.714 56.329 0.021 0.000 2.136 20 c CB 0.209 42.735 42.510 0.027 0.000 2.719 20 c HN 0.112 nan 8.230 nan 0.000 0.644 21 V N 1.155 121.084 119.914 0.025 0.000 2.960 21 V HA 0.405 4.525 4.120 0.000 0.000 0.315 21 V C -0.081 176.032 176.094 0.033 0.000 1.087 21 V CA -0.664 61.651 62.300 0.024 0.000 0.982 21 V CB 1.972 33.807 31.823 0.021 0.000 1.039 21 V HN 1.065 nan 8.190 nan 0.000 0.437 22 c N 5.136 123.753 118.600 0.027 0.000 2.373 22 c HA 0.542 5.112 4.570 0.000 0.000 0.354 22 c C 0.094 174.210 174.090 0.043 0.000 1.249 22 c CA -0.682 55.665 56.329 0.031 0.000 1.784 22 c CB -1.917 40.600 42.510 0.012 0.000 2.408 22 c HN 0.671 nan 8.230 nan 0.000 0.542 23 L N 5.950 127.216 121.223 0.071 0.000 2.399 23 L HA 0.359 4.699 4.340 0.000 0.000 0.266 23 L C 1.475 178.403 176.870 0.098 0.000 1.114 23 L CA -0.162 54.730 54.840 0.086 0.000 0.804 23 L CB 0.531 42.654 42.059 0.107 0.000 1.146 23 L HN 0.662 nan 8.230 nan 0.000 0.451 24 E N -0.123 120.132 120.200 0.092 0.000 2.268 24 E HA -0.228 4.122 4.350 0.000 0.000 0.195 24 E C 1.487 178.152 176.600 0.108 0.000 0.995 24 E CA 0.945 57.391 56.400 0.077 0.000 0.836 24 E CB 0.049 29.787 29.700 0.062 0.000 0.763 24 E HN 0.579 nan 8.360 nan 0.000 0.491 25 H N -0.544 118.567 119.070 0.069 0.000 2.543 25 H HA -0.050 4.506 4.556 0.000 0.000 0.286 25 H C 1.078 176.500 175.328 0.157 0.000 1.037 25 H CA 1.461 57.578 56.048 0.116 0.000 1.250 25 H CB 0.080 29.921 29.762 0.131 0.000 1.373 25 H HN 0.261 nan 8.280 nan 0.000 0.580 26 G N -1.906 106.962 108.800 0.112 0.000 2.143 26 G HA2 -0.205 3.755 3.960 0.000 0.000 0.175 26 G HA3 -0.205 3.755 3.960 0.000 0.000 0.175 26 G C -0.660 174.032 174.900 -0.346 0.000 1.004 26 G CA -0.030 44.985 45.100 -0.141 0.000 0.671 26 G HN 0.367 nan 8.290 nan 0.000 0.512 27 Y N -0.616 119.719 120.300 0.058 0.000 2.536 27 Y HA 0.608 5.158 4.550 0.000 0.000 0.347 27 Y C 1.123 177.047 175.900 0.040 0.000 1.000 27 Y CA -1.089 57.042 58.100 0.051 0.000 1.051 27 Y CB 1.399 39.903 38.460 0.074 0.000 1.259 27 Y HN 0.233 nan 8.280 nan 0.000 0.468 28 c N 1.864 120.569 118.600 0.175 0.000 2.652 28 c HA 0.753 5.324 4.570 0.000 0.000 0.412 28 c C 0.934 175.088 174.090 0.107 0.000 1.294 28 c CA 0.111 56.505 56.329 0.107 0.000 2.127 28 c CB -0.561 41.993 42.510 0.073 0.000 2.691 28 c HN 0.995 nan 8.230 nan 0.000 0.615 29 G N 0.000 108.842 108.800 0.069 0.000 0.000 29 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 29 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 29 G CA 0.000 45.129 45.100 0.048 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000