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 2w44_1_F DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.144 176.094 0.084 0.000 1.182 2 V CA 0.000 62.337 62.300 0.063 0.000 1.235 2 V CB 0.000 31.859 31.823 0.060 0.000 1.184 3 N N 1.084 119.821 118.700 0.062 0.000 2.289 3 N HA -0.193 4.546 4.740 -0.002 0.000 0.184 3 N C 1.694 177.246 175.510 0.071 0.000 1.016 3 N CA 2.035 55.119 53.050 0.058 0.000 0.872 3 N CB 0.221 38.729 38.487 0.035 0.000 0.973 3 N HN 0.663 nan 8.380 nan 0.000 0.433 4 Q N -0.034 119.815 119.800 0.082 0.000 2.020 4 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 4 Q C 1.942 178.014 176.000 0.119 0.000 0.982 4 Q CA 1.770 57.628 55.803 0.092 0.000 0.838 4 Q CB -0.514 28.278 28.738 0.090 0.000 0.899 4 Q HN 0.481 nan 8.270 nan 0.000 0.423 5 H N -0.459 118.641 119.070 0.049 0.000 2.352 5 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 5 H C 1.632 176.988 175.328 0.045 0.000 1.097 5 H CA 2.112 58.188 56.048 0.047 0.000 1.311 5 H CB -0.195 29.587 29.762 0.032 0.000 1.377 5 H HN 0.283 nan 8.280 nan 0.000 0.504 6 L N -1.007 120.220 121.223 0.007 0.000 2.056 6 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 6 L C 3.005 179.904 176.870 0.048 0.000 1.078 6 L CA 1.188 56.022 54.840 -0.011 0.000 0.749 6 L CB -0.841 41.264 42.059 0.076 0.000 0.901 6 L HN 0.480 nan 8.230 nan 0.000 0.433 7 C N 0.873 120.209 119.300 0.060 0.000 2.440 7 C HA -0.044 4.415 4.460 -0.002 0.000 0.278 7 C C 2.899 177.914 174.990 0.042 0.000 1.295 7 C CA 0.666 59.731 59.018 0.080 0.000 1.738 7 C CB -1.312 26.454 27.740 0.044 0.000 1.987 7 C HN 0.616 nan 8.230 nan 0.000 0.492 8 G N 0.067 108.860 108.800 -0.013 0.000 2.442 8 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.219 8 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.219 8 G C 1.948 176.717 174.900 -0.217 0.000 1.141 8 G CA 1.441 46.498 45.100 -0.070 0.000 0.763 8 G HN 0.701 nan 8.290 nan 0.000 0.554 9 S N -0.222 115.330 115.700 -0.246 0.000 2.383 9 S HA -0.139 4.330 4.470 -0.002 0.000 0.227 9 S C 2.136 176.549 174.600 -0.311 0.000 1.026 9 S CA 1.424 59.433 58.200 -0.317 0.000 0.981 9 S CB -0.569 62.413 63.200 -0.364 0.000 0.818 9 S HN 0.578 nan 8.310 nan 0.000 0.472 10 H N 0.385 119.369 119.070 -0.143 0.000 2.389 10 H HA 0.020 4.576 4.556 0.000 0.000 0.299 10 H C 2.187 177.438 175.328 -0.129 0.000 1.081 10 H CA 1.486 57.467 56.048 -0.111 0.000 1.345 10 H CB -0.463 29.252 29.762 -0.079 0.000 1.393 10 H HN 0.379 nan 8.280 nan 0.000 0.520 11 L N 1.626 122.832 121.223 -0.028 0.000 2.017 11 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 11 L C 2.687 179.416 176.870 -0.234 0.000 1.073 11 L CA 1.428 56.211 54.840 -0.096 0.000 0.745 11 L CB -0.870 41.159 42.059 -0.049 0.000 0.894 11 L HN 0.162 nan 8.230 nan 0.000 0.432 12 V N -2.585 117.122 119.914 -0.345 0.000 2.490 12 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 12 V C 2.449 178.380 176.094 -0.272 0.000 1.061 12 V CA 1.827 63.881 62.300 -0.410 0.000 1.064 12 V CB -1.006 30.596 31.823 -0.368 0.000 0.670 12 V HN 0.541 nan 8.190 nan 0.000 0.461 13 E N 1.651 121.751 120.200 -0.168 0.000 2.077 13 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 13 E C 2.150 178.733 176.600 -0.029 0.000 0.989 13 E CA 2.012 58.375 56.400 -0.062 0.000 0.800 13 E CB -0.767 28.893 29.700 -0.066 0.000 0.746 13 E HN 0.694 nan 8.360 nan 0.000 0.452 14 A N 0.613 123.383 122.820 -0.083 0.000 1.877 14 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 14 A C 2.357 179.855 177.584 -0.143 0.000 1.186 14 A CA 1.466 53.457 52.037 -0.077 0.000 0.620 14 A CB -0.812 18.149 19.000 -0.065 0.000 0.822 14 A HN 0.346 nan 8.150 nan 0.000 0.443 15 L N -1.946 119.102 121.223 -0.291 0.000 2.042 15 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 15 L C 2.633 179.265 176.870 -0.397 0.000 1.076 15 L CA 2.050 56.596 54.840 -0.490 0.000 0.749 15 L CB -0.748 40.709 42.059 -1.005 0.000 0.893 15 L HN 0.626 nan 8.230 nan 0.000 0.432 16 Y N 0.759 120.816 120.300 -0.405 0.000 2.128 16 Y HA -0.262 4.287 4.550 -0.002 0.000 0.284 16 Y C 2.342 178.243 175.900 0.003 0.000 1.154 16 Y CA 1.591 59.683 58.100 -0.013 0.000 1.149 16 Y CB -0.274 38.217 38.460 0.051 0.000 0.976 16 Y HN 0.001 nan 8.280 nan 0.000 0.505 17 L N -1.382 119.772 121.223 -0.115 0.000 2.109 17 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 17 L C 2.334 179.117 176.870 -0.145 0.000 1.086 17 L CA 0.944 55.683 54.840 -0.169 0.000 0.760 17 L CB -0.581 41.456 42.059 -0.037 0.000 0.910 17 L HN 0.111 nan 8.230 nan 0.000 0.437 18 V N -1.201 118.649 119.914 -0.106 0.000 2.379 18 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 18 V C 2.361 178.420 176.094 -0.057 0.000 1.044 18 V CA 1.559 63.815 62.300 -0.072 0.000 1.036 18 V CB -0.148 31.641 31.823 -0.058 0.000 0.664 18 V HN 0.545 nan 8.190 nan 0.000 0.453 19 C N -0.482 118.791 119.300 -0.045 0.000 2.485 19 C HA 0.415 4.874 4.460 -0.002 0.000 0.277 19 C C 1.950 176.933 174.990 -0.011 0.000 1.376 19 C CA 0.048 59.079 59.018 0.021 0.000 1.759 19 C CB -1.246 26.583 27.740 0.149 0.000 1.970 19 C HN 0.798 nan 8.230 nan 0.000 0.509 20 G N 1.974 110.710 108.800 -0.106 0.000 2.596 20 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.295 20 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.295 20 G C 0.842 175.706 174.900 -0.061 0.000 1.240 20 G CA 0.772 45.788 45.100 -0.139 0.000 0.985 20 G HN 0.620 nan 8.290 nan 0.000 0.555 21 E N 0.497 120.678 120.200 -0.032 0.000 2.265 21 E HA -0.088 4.261 4.350 -0.002 0.000 0.196 21 E C 2.321 178.935 176.600 0.024 0.000 0.996 21 E CA 1.255 57.655 56.400 -0.000 0.000 0.832 21 E CB -0.174 29.526 29.700 0.000 0.000 0.756 21 E HN 0.600 nan 8.360 nan 0.000 0.491 22 R N 1.102 121.621 120.500 0.030 0.000 2.159 22 R HA -0.004 4.335 4.340 -0.002 0.000 0.237 22 R C 1.308 177.654 176.300 0.076 0.000 1.131 22 R CA 0.807 56.937 56.100 0.050 0.000 0.982 22 R CB -0.716 29.617 30.300 0.057 0.000 0.868 22 R HN 0.352 nan 8.270 nan 0.000 0.453 23 G N 0.076 108.940 108.800 0.107 0.000 2.749 23 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.242 23 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.242 23 G C -0.187 174.870 174.900 0.262 0.000 1.364 23 G CA 0.062 45.248 45.100 0.143 0.000 0.888 23 G HN 0.380 nan 8.290 nan 0.000 0.566 24 F N -3.596 116.425 119.950 0.118 0.000 2.745 24 F HA 0.813 5.339 4.527 -0.001 0.000 0.316 24 F C -0.882 175.046 175.800 0.213 0.000 1.155 24 F CA -1.780 56.312 58.000 0.154 0.000 0.937 24 F CB 1.576 40.659 39.000 0.139 0.000 1.361 24 F HN 0.835 nan 8.300 nan 0.000 0.472 25 F N 2.438 122.529 119.950 0.235 0.000 2.477 25 F HA 0.624 5.150 4.527 -0.002 0.000 0.335 25 F C -1.880 174.123 175.800 0.338 0.000 1.130 25 F CA -1.076 57.009 58.000 0.142 0.000 0.948 25 F CB 1.297 40.345 39.000 0.079 0.000 1.154 25 F HN 0.624 nan 8.300 nan 0.000 0.439 26 Y N 5.072 125.157 120.300 -0.358 0.000 2.409 26 Y HA 0.629 5.178 4.550 -0.002 0.000 0.343 26 Y C -0.996 174.691 175.900 -0.356 0.000 0.973 26 Y CA -0.559 57.479 58.100 -0.103 0.000 1.064 26 Y CB 1.878 40.432 38.460 0.157 0.000 1.207 26 Y HN 0.697 nan 8.280 nan 0.000 0.452 27 T N 7.381 121.283 114.554 -1.087 0.000 2.933 27 T HA 0.610 4.959 4.350 -0.002 0.000 0.305 27 T C -3.011 171.105 174.700 -0.973 0.000 1.092 27 T CA -1.745 59.812 62.100 -0.906 0.000 1.008 27 T CB 1.385 70.071 68.868 -0.302 0.000 1.102 27 T HN 0.506 nan 8.240 nan 0.000 0.469 28 P HA 0.534 nan 4.420 nan 0.000 0.276 28 P C -0.689 176.542 177.300 -0.116 0.000 1.244 28 P CA -0.171 62.800 63.100 -0.216 0.000 0.801 28 P CB 0.567 32.247 31.700 -0.033 0.000 1.006 29 K N 0.000 120.373 120.400 -0.044 0.000 2.780 29 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 29 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 29 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 29 K HN 0.000 nan 8.250 nan 0.000 0.543