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 2hho_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCSSD LVEALYLVCG ERGFFYTKPT 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 4.523 4.527 -0.007 0.000 0.279 1 F C 0.000 175.796 175.800 -0.007 0.000 0.967 1 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 1 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 2 V N 2.118 121.812 119.914 -0.366 0.000 3.103 2 V HA 0.305 4.385 4.120 -0.068 0.000 0.318 2 V C -1.803 174.282 176.094 -0.015 0.000 1.114 2 V CA -0.955 61.241 62.300 -0.174 0.000 1.020 2 V CB 2.670 34.330 31.823 -0.272 0.000 1.085 2 V HN -0.045 7.405 8.190 -1.235 0.000 0.446 3 N N 3.726 122.430 118.700 0.007 0.000 2.576 3 N HA 0.232 5.034 4.740 0.104 0.000 0.269 3 N C -1.792 173.733 175.510 0.026 0.000 1.058 3 N CA -0.351 52.734 53.050 0.058 0.000 0.860 3 N CB 0.358 38.886 38.487 0.070 0.000 1.249 3 N HN 0.075 8.443 8.380 -0.021 0.000 0.525 4 Q N 0.875 120.697 119.800 0.036 0.000 2.782 4 Q HA 0.092 4.450 4.340 0.030 0.000 0.308 4 Q C -1.449 174.632 176.000 0.135 0.000 0.883 4 Q CA -0.585 55.235 55.803 0.028 0.000 0.755 4 Q CB 2.143 30.846 28.738 -0.059 0.000 1.454 4 Q HN 0.232 8.534 8.270 0.053 0.000 0.452 5 H N 0.706 119.778 119.070 0.004 0.000 3.152 5 H HA -0.158 4.407 4.556 0.015 0.000 0.319 5 H C -0.521 174.810 175.328 0.006 0.000 0.994 5 H CA 0.877 56.931 56.048 0.010 0.000 1.370 5 H CB 0.736 30.506 29.762 0.012 0.000 1.322 5 H HN 0.104 8.359 8.280 -0.040 0.000 0.590 6 L N 3.140 124.437 121.223 0.122 0.000 2.537 6 L HA 0.166 4.531 4.340 0.042 0.000 0.224 6 L C 0.286 177.180 176.870 0.039 0.000 1.065 6 L CA 0.330 55.200 54.840 0.050 0.000 0.860 6 L CB 1.055 43.123 42.059 0.016 0.000 1.086 6 L HN 0.008 8.295 8.230 0.096 0.000 0.482 7 C N 1.623 120.966 119.300 0.071 0.000 2.757 7 C HA -0.104 4.468 4.460 0.187 0.000 0.394 7 C C 0.255 175.321 174.990 0.126 0.000 1.311 7 C CA 1.237 60.330 59.018 0.125 0.000 1.323 7 C CB -3.409 24.389 27.740 0.097 0.000 2.159 7 C HN -0.000 8.265 8.230 0.060 0.000 0.611 8 S N 3.382 119.150 115.700 0.112 0.000 2.862 8 S HA -0.019 4.529 4.470 0.130 0.000 0.287 8 S C -0.726 173.917 174.600 0.072 0.000 1.239 8 S CA -0.334 57.927 58.200 0.102 0.000 1.307 8 S CB 0.462 63.708 63.200 0.076 0.000 1.317 8 S HN 0.067 8.414 8.310 0.067 0.003 0.423 9 S N 1.281 117.022 115.700 0.067 0.000 2.507 9 S HA -0.218 4.319 4.470 0.113 0.000 0.235 9 S C 1.144 175.765 174.600 0.035 0.000 0.988 9 S CA 3.153 61.397 58.200 0.073 0.000 0.944 9 S CB -0.071 63.168 63.200 0.065 0.000 0.762 9 S HN 0.430 8.778 8.310 0.063 0.000 0.526 10 D N 2.423 122.821 120.400 -0.003 0.000 2.106 10 D HA -0.193 4.440 4.640 -0.012 0.000 0.203 10 D C 1.616 177.855 176.300 -0.101 0.000 0.977 10 D CA 2.913 56.895 54.000 -0.029 0.000 0.844 10 D CB -0.308 40.476 40.800 -0.026 0.000 1.002 10 D HN -0.324 7.991 8.370 0.008 0.060 0.461 11 L N 0.182 121.296 121.223 -0.181 0.000 1.963 11 L HA -0.364 3.791 4.340 -0.308 0.000 0.220 11 L C 1.804 178.292 176.870 -0.637 0.000 1.076 11 L CA 3.374 57.965 54.840 -0.414 0.000 0.772 11 L CB -0.466 41.254 42.059 -0.565 0.000 0.892 11 L HN -0.036 8.125 8.230 -0.115 0.000 0.435 12 V N -5.891 113.624 119.914 -0.664 0.000 2.453 12 V HA -0.559 2.935 4.120 -1.042 0.000 0.252 12 V C 2.179 178.101 176.094 -0.287 0.000 1.068 12 V CA 4.329 66.276 62.300 -0.588 0.000 1.070 12 V CB -0.638 31.150 31.823 -0.058 0.000 0.664 12 V HN -0.630 7.235 8.190 -0.541 0.000 0.461 13 E N -0.273 119.932 120.200 0.010 0.000 2.028 13 E HA -0.393 4.274 4.350 0.528 0.000 0.191 13 E C 1.968 178.605 176.600 0.062 0.000 0.988 13 E CA 2.990 59.513 56.400 0.205 0.000 0.799 13 E CB -0.154 29.612 29.700 0.110 0.000 0.755 13 E HN -0.689 7.499 8.360 -0.057 0.138 0.447 14 A N -0.132 122.647 122.820 -0.069 0.000 1.848 14 A HA -0.307 4.043 4.320 0.049 0.000 0.217 14 A C 2.483 179.965 177.584 -0.169 0.000 1.220 14 A CA 3.136 55.130 52.037 -0.071 0.000 0.645 14 A CB -0.989 17.940 19.000 -0.118 0.000 0.842 14 A HN 0.564 8.470 8.150 -0.106 0.181 0.451 15 L N -2.266 118.681 121.223 -0.461 0.000 2.051 15 L HA -0.483 3.668 4.340 -0.316 0.000 0.214 15 L C 2.775 179.531 176.870 -0.190 0.000 1.076 15 L CA 2.922 57.403 54.840 -0.599 0.000 0.758 15 L CB -1.001 40.006 42.059 -1.752 0.000 0.890 15 L HN -0.493 7.388 8.230 -0.581 0.000 0.433 16 Y N -2.995 117.255 120.300 -0.085 0.000 2.365 16 Y HA -0.366 4.484 4.550 0.500 0.000 0.287 16 Y C 2.078 178.052 175.900 0.123 0.000 1.162 16 Y CA 2.032 60.267 58.100 0.226 0.000 1.260 16 Y CB -0.965 37.589 38.460 0.156 0.000 0.976 16 Y HN -0.221 7.663 8.280 -0.350 0.186 0.548 17 L N -2.558 118.787 121.223 0.204 0.000 2.115 17 L HA -0.141 4.284 4.340 0.142 0.000 0.200 17 L C 2.506 179.436 176.870 0.100 0.000 1.094 17 L CA 2.472 57.391 54.840 0.131 0.000 0.769 17 L CB -0.716 41.396 42.059 0.088 0.000 0.931 17 L HN 0.309 8.417 8.230 0.123 0.197 0.455 18 V N -1.943 118.002 119.914 0.052 0.000 2.255 18 V HA -0.286 3.856 4.120 0.036 0.000 0.247 18 V C 0.293 176.442 176.094 0.091 0.000 1.051 18 V CA 3.003 65.328 62.300 0.041 0.000 1.018 18 V CB -0.351 31.470 31.823 -0.003 0.000 0.641 18 V HN -0.549 7.654 8.190 0.021 0.000 0.445 19 C N 0.033 119.416 119.300 0.138 0.000 2.626 19 C HA 0.135 4.702 4.460 0.179 0.000 0.356 19 C C 0.210 175.417 174.990 0.362 0.000 1.398 19 C CA -1.149 58.016 59.018 0.245 0.000 1.678 19 C CB -2.164 25.774 27.740 0.330 0.000 2.430 19 C HN -0.109 8.069 8.230 0.089 0.106 0.561 20 G N 0.623 109.594 108.800 0.285 0.000 2.408 20 G HA2 -0.142 4.149 3.960 0.570 0.000 0.215 20 G HA3 -0.142 4.078 3.960 0.290 -0.087 0.215 20 G C 0.103 175.140 174.900 0.227 0.000 1.156 20 G CA 1.607 46.917 45.100 0.350 0.000 0.793 20 G HN -0.476 7.881 8.290 0.207 0.057 0.535 21 E N -2.089 118.201 120.200 0.150 0.000 2.473 21 E HA 0.076 4.476 4.350 0.083 0.000 0.204 21 E C 0.747 177.392 176.600 0.075 0.000 0.994 21 E CA 0.089 56.545 56.400 0.093 0.000 0.945 21 E CB 0.215 29.958 29.700 0.072 0.000 0.990 21 E HN 0.134 8.583 8.360 0.147 0.000 0.493 22 R N -1.601 118.960 120.500 0.102 0.000 2.323 22 R HA -0.012 4.375 4.340 0.079 0.000 0.198 22 R C 0.458 176.807 176.300 0.082 0.000 0.988 22 R CA -0.170 55.989 56.100 0.098 0.000 1.041 22 R CB -0.200 30.174 30.300 0.123 0.000 0.926 22 R HN -0.195 8.156 8.270 0.135 0.000 0.476 23 G N 1.033 109.834 108.800 0.001 0.000 2.330 23 G HA2 -0.313 3.387 3.960 -0.434 0.000 0.239 23 G HA3 -0.313 3.559 3.960 -0.146 0.000 0.239 23 G C -0.120 174.705 174.900 -0.126 0.000 0.818 23 G CA 0.332 45.310 45.100 -0.202 0.000 1.189 23 G HN -0.255 7.980 8.290 0.028 0.072 0.337 24 F N 0.786 120.776 119.950 0.066 0.000 2.450 24 F HA 0.171 4.843 4.527 0.242 0.000 0.339 24 F C 0.041 175.964 175.800 0.205 0.000 1.146 24 F CA -2.306 55.788 58.000 0.157 0.000 1.267 24 F CB 0.741 39.773 39.000 0.054 0.000 1.178 24 F HN -0.684 7.032 8.300 -0.975 0.000 0.585 25 F N 3.374 123.457 119.950 0.222 0.000 2.733 25 F HA 0.087 4.642 4.527 0.047 0.000 0.344 25 F C -0.123 175.820 175.800 0.239 0.000 1.179 25 F CA -1.665 56.416 58.000 0.135 0.000 1.316 25 F CB -1.645 37.400 39.000 0.074 0.000 1.577 25 F HN 0.194 8.932 8.300 0.730 0.000 0.591 26 Y N 4.683 125.208 120.300 0.376 0.000 2.871 26 Y HA -0.008 4.664 4.550 0.202 0.000 0.378 26 Y C -0.779 175.204 175.900 0.137 0.000 1.069 26 Y CA -1.440 56.827 58.100 0.278 0.000 1.662 26 Y CB -1.741 36.935 38.460 0.360 0.000 1.561 26 Y HN -0.445 8.165 8.280 0.678 0.076 0.483 27 T N -0.896 113.595 114.554 -0.105 0.000 2.801 27 T HA -0.054 4.182 4.350 -0.190 0.000 0.324 27 T C -0.103 174.430 174.700 -0.278 0.000 1.088 27 T CA -0.749 61.238 62.100 -0.188 0.000 0.975 27 T CB 0.797 69.605 68.868 -0.100 0.000 1.316 27 T HN -0.654 7.502 8.240 0.039 0.107 0.533 28 K N 0.984 121.276 120.400 -0.180 0.000 2.485 28 K HA 0.023 4.221 4.320 -0.204 0.000 0.277 28 K C -0.296 176.233 176.600 -0.118 0.000 0.990 28 K CA -0.601 55.593 56.287 -0.155 0.000 0.994 28 K CB -0.447 32.000 32.500 -0.087 0.000 0.906 28 K HN 0.240 8.412 8.250 -0.131 0.000 0.488 29 P HA 0.232 4.622 4.420 -0.049 0.000 0.225 29 P C -0.812 176.469 177.300 -0.032 0.000 1.768 29 P CA -0.647 62.417 63.100 -0.060 0.000 0.943 29 P CB -1.795 29.875 31.700 -0.051 0.000 1.936 30 T N 0.000 114.538 114.554 -0.026 0.000 3.816 30 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 30 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 30 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 30 T HN 0.000 8.139 8.240 -0.031 0.082 0.658