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 1xda_1_H DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 0.000 175.841 175.800 0.068 0.000 0.967 1 F CA 0.000 58.024 58.000 0.041 0.000 1.383 1 F CB 0.000 39.026 39.000 0.044 0.000 1.145 2 V N 4.294 124.384 119.914 0.293 0.000 2.282 2 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 2 V C 2.171 178.279 176.094 0.024 0.000 1.057 2 V CA 2.720 65.113 62.300 0.154 0.000 1.032 2 V CB -0.731 31.178 31.823 0.143 0.000 0.645 2 V HN 0.802 nan 8.190 nan 0.000 0.447 3 N N -0.662 117.992 118.700 -0.075 0.000 2.149 3 N HA -0.281 4.459 4.740 -0.000 0.000 0.188 3 N C 2.027 177.256 175.510 -0.469 0.000 1.019 3 N CA 1.337 54.233 53.050 -0.256 0.000 0.857 3 N CB -0.066 38.320 38.487 -0.169 0.000 0.997 3 N HN 0.611 nan 8.380 nan 0.000 0.426 4 Q N -0.309 118.961 119.800 -0.883 0.000 2.084 4 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 4 Q C 1.882 177.798 176.000 -0.140 0.000 0.978 4 Q CA 1.542 57.024 55.803 -0.536 0.000 0.844 4 Q CB -0.079 28.362 28.738 -0.495 0.000 0.898 4 Q HN 0.504 nan 8.270 nan 0.000 0.426 5 H N 0.197 119.176 119.070 -0.152 0.000 2.353 5 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 5 H C 1.810 177.118 175.328 -0.034 0.000 1.090 5 H CA 1.834 57.855 56.048 -0.046 0.000 1.327 5 H CB -0.151 29.603 29.762 -0.014 0.000 1.383 5 H HN 0.243 nan 8.280 nan 0.000 0.508 6 L N -1.160 120.011 121.223 -0.087 0.000 2.056 6 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 6 L C 2.931 179.812 176.870 0.017 0.000 1.078 6 L CA 1.102 55.903 54.840 -0.065 0.000 0.749 6 L CB -0.764 41.300 42.059 0.008 0.000 0.901 6 L HN 0.443 nan 8.230 nan 0.000 0.433 7 C N 0.758 120.036 119.300 -0.037 0.000 2.432 7 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 7 C C 2.923 177.919 174.990 0.009 0.000 1.249 7 C CA 1.055 60.064 59.018 -0.014 0.000 1.725 7 C CB -1.239 26.454 27.740 -0.078 0.000 2.028 7 C HN 0.650 nan 8.230 nan 0.000 0.477 8 G N -0.735 108.047 108.800 -0.030 0.000 2.450 8 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 8 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 8 G C 1.920 176.714 174.900 -0.176 0.000 1.130 8 G CA 1.249 46.326 45.100 -0.039 0.000 0.760 8 G HN 0.605 nan 8.290 nan 0.000 0.557 9 S N -0.222 115.355 115.700 -0.205 0.000 2.359 9 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 9 S C 2.154 176.590 174.600 -0.273 0.000 1.035 9 S CA 1.471 59.500 58.200 -0.286 0.000 1.018 9 S CB -0.479 62.518 63.200 -0.340 0.000 0.876 9 S HN 0.612 nan 8.310 nan 0.000 0.448 10 H N 0.528 119.512 119.070 -0.143 0.000 2.428 10 H HA 0.078 4.634 4.556 -0.000 0.000 0.296 10 H C 2.203 177.467 175.328 -0.108 0.000 1.062 10 H CA 1.317 57.300 56.048 -0.107 0.000 1.350 10 H CB -0.224 29.489 29.762 -0.082 0.000 1.403 10 H HN 0.370 nan 8.280 nan 0.000 0.533 11 L N 0.820 122.043 121.223 -0.000 0.000 2.017 11 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 11 L C 2.846 179.634 176.870 -0.135 0.000 1.073 11 L CA 1.185 56.000 54.840 -0.041 0.000 0.745 11 L CB -0.394 41.667 42.059 0.004 0.000 0.894 11 L HN 0.168 nan 8.230 nan 0.000 0.432 12 V N -3.473 116.302 119.914 -0.232 0.000 2.515 12 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 12 V C 2.355 178.371 176.094 -0.131 0.000 1.058 12 V CA 1.513 63.668 62.300 -0.242 0.000 1.064 12 V CB -0.539 31.108 31.823 -0.294 0.000 0.675 12 V HN 0.294 nan 8.190 nan 0.000 0.461 13 E N 1.455 121.589 120.200 -0.110 0.000 2.077 13 E HA -0.070 4.279 4.350 -0.000 0.000 0.193 13 E C 2.223 178.829 176.600 0.011 0.000 0.989 13 E CA 1.938 58.315 56.400 -0.040 0.000 0.800 13 E CB -0.747 28.902 29.700 -0.085 0.000 0.746 13 E HN 0.697 nan 8.360 nan 0.000 0.452 14 A N 0.358 123.154 122.820 -0.041 0.000 1.873 14 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 14 A C 2.391 179.902 177.584 -0.122 0.000 1.186 14 A CA 1.338 53.344 52.037 -0.050 0.000 0.616 14 A CB -0.786 18.187 19.000 -0.046 0.000 0.823 14 A HN 0.300 nan 8.150 nan 0.000 0.442 15 L N -1.996 119.077 121.223 -0.250 0.000 2.042 15 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 15 L C 2.593 179.165 176.870 -0.496 0.000 1.076 15 L CA 1.886 56.426 54.840 -0.499 0.000 0.749 15 L CB -0.676 40.789 42.059 -0.991 0.000 0.893 15 L HN 0.601 nan 8.230 nan 0.000 0.432 16 Y N 0.601 120.654 120.300 -0.411 0.000 2.114 16 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 16 Y C 2.370 178.259 175.900 -0.019 0.000 1.165 16 Y CA 1.939 60.029 58.100 -0.016 0.000 1.148 16 Y CB -0.249 38.255 38.460 0.073 0.000 0.972 16 Y HN 0.077 nan 8.280 nan 0.000 0.504 17 L N -0.717 120.470 121.223 -0.061 0.000 2.027 17 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 17 L C 2.160 178.945 176.870 -0.141 0.000 1.074 17 L CA 1.769 56.535 54.840 -0.123 0.000 0.745 17 L CB -0.854 41.194 42.059 -0.018 0.000 0.898 17 L HN 0.124 nan 8.230 nan 0.000 0.433 18 V N -1.401 118.442 119.914 -0.118 0.000 2.488 18 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 18 V C 2.441 178.483 176.094 -0.088 0.000 1.046 18 V CA 1.568 63.812 62.300 -0.093 0.000 1.053 18 V CB -0.582 31.194 31.823 -0.078 0.000 0.679 18 V HN 0.616 nan 8.190 nan 0.000 0.458 19 C N 0.003 119.244 119.300 -0.098 0.000 2.468 19 C HA 0.367 4.827 4.460 -0.000 0.000 0.277 19 C C 2.078 177.047 174.990 -0.035 0.000 1.400 19 C CA -0.036 58.968 59.018 -0.023 0.000 1.770 19 C CB -1.482 26.306 27.740 0.080 0.000 1.905 19 C HN 0.767 nan 8.230 nan 0.000 0.519 20 G N 1.363 110.089 108.800 -0.123 0.000 2.627 20 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.312 20 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.312 20 G C 0.545 175.392 174.900 -0.089 0.000 1.299 20 G CA 0.782 45.791 45.100 -0.153 0.000 0.989 20 G HN 0.564 nan 8.290 nan 0.000 0.547 21 E N 0.779 120.946 120.200 -0.056 0.000 2.515 21 E HA -0.006 4.344 4.350 -0.000 0.000 0.201 21 E C 2.587 179.187 176.600 0.001 0.000 1.071 21 E CA 0.477 56.861 56.400 -0.027 0.000 0.880 21 E CB -0.023 29.665 29.700 -0.020 0.000 0.828 21 E HN 0.472 nan 8.360 nan 0.000 0.540 22 R N 0.387 120.898 120.500 0.018 0.000 2.115 22 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 22 R C 1.142 177.482 176.300 0.067 0.000 1.100 22 R CA 0.628 56.755 56.100 0.046 0.000 0.980 22 R CB -0.125 30.211 30.300 0.060 0.000 0.875 22 R HN 0.190 nan 8.270 nan 0.000 0.445 23 G N 0.294 109.156 108.800 0.103 0.000 2.782 23 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.228 23 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.228 23 G C -0.441 174.608 174.900 0.247 0.000 1.372 23 G CA -0.196 44.956 45.100 0.087 0.000 0.862 23 G HN 0.354 nan 8.290 nan 0.000 0.547 24 F N -3.596 116.333 119.950 -0.035 0.000 2.770 24 F HA 0.762 5.289 4.527 -0.000 0.000 0.313 24 F C -1.226 174.526 175.800 -0.080 0.000 1.154 24 F CA -2.181 55.844 58.000 0.042 0.000 0.923 24 F CB 0.551 39.605 39.000 0.089 0.000 1.301 24 F HN 0.586 nan 8.300 nan 0.000 0.449 25 F N 1.757 121.835 119.950 0.213 0.000 2.422 25 F HA 0.486 5.013 4.527 -0.000 0.000 0.333 25 F C -0.726 175.301 175.800 0.379 0.000 1.095 25 F CA -0.844 57.242 58.000 0.144 0.000 1.038 25 F CB 1.470 40.520 39.000 0.085 0.000 1.156 25 F HN 0.573 nan 8.300 nan 0.000 0.483 26 Y N 2.552 123.060 120.300 0.347 0.000 2.369 26 Y HA 0.465 5.015 4.550 -0.000 0.000 0.337 26 Y C -0.196 175.837 175.900 0.221 0.000 0.961 26 Y CA -1.054 57.237 58.100 0.319 0.000 1.186 26 Y CB 1.091 39.734 38.460 0.306 0.000 1.139 26 Y HN 0.572 nan 8.280 nan 0.000 0.494 27 T N 6.258 120.618 114.554 -0.324 0.000 3.077 27 T HA 0.340 4.690 4.350 -0.000 0.000 0.359 27 T C -2.015 172.445 174.700 -0.400 0.000 1.108 27 T CA -1.561 60.374 62.100 -0.276 0.000 1.170 27 T CB 1.170 69.999 68.868 -0.065 0.000 1.045 27 T HN 0.534 nan 8.240 nan 0.000 0.505 28 P HA 0.146 nan 4.420 nan 0.000 0.217 28 P C 0.219 177.436 177.300 -0.137 0.000 1.151 28 P CA 0.843 63.728 63.100 -0.359 0.000 0.828 28 P CB 0.393 31.971 31.700 -0.204 0.000 0.788 29 K N 0.000 120.340 120.400 -0.100 0.000 0.000 29 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 29 K CA 0.000 56.260 56.287 -0.044 0.000 0.000 29 K CB 0.000 32.493 32.500 -0.012 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000