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 1liq_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVRACSLPHC RTMKNVLNHM THCQAGK 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 E HA 0.000 4.457 4.350 0.178 0.000 0.291 1 E C 0.000 176.389 176.600 -0.352 0.000 1.382 1 E CA 0.000 56.457 56.400 0.095 0.000 0.976 1 E CB 0.000 29.715 29.700 0.025 0.000 0.812 2 V N 4.037 123.681 119.914 -0.450 0.000 2.469 2 V HA -0.319 2.950 4.120 -1.418 0.000 0.251 2 V C 1.601 177.499 176.094 -0.328 0.000 1.064 2 V CA 3.151 65.065 62.300 -0.644 0.000 1.066 2 V CB 0.164 31.873 31.823 -0.190 0.000 0.667 2 V HN 0.681 8.812 8.190 -0.099 0.000 0.461 3 R N -1.726 118.667 120.500 -0.179 0.000 2.148 3 R HA -0.249 4.040 4.340 -0.085 0.000 0.227 3 R C 0.227 176.472 176.300 -0.091 0.000 1.103 3 R CA 2.234 58.275 56.100 -0.099 0.000 0.983 3 R CB -0.519 29.748 30.300 -0.055 0.000 0.874 3 R HN 0.220 8.376 8.270 -0.146 0.026 0.451 4 A N -3.150 119.605 122.820 -0.109 0.000 2.308 4 A HA 0.142 4.439 4.320 -0.038 0.000 0.217 4 A C -0.147 177.402 177.584 -0.058 0.000 1.216 4 A CA -0.581 51.422 52.037 -0.057 0.000 0.864 4 A CB 0.236 19.227 19.000 -0.015 0.000 0.902 4 A HN -0.448 7.467 8.150 -0.146 0.147 0.499 5 C N -0.640 118.572 119.300 -0.148 0.000 2.580 5 C HA -0.021 4.457 4.460 0.030 0.000 0.371 5 C C 0.082 175.061 174.990 -0.018 0.000 1.308 5 C CA 1.187 60.159 59.018 -0.076 0.000 2.428 5 C CB 0.427 28.050 27.740 -0.195 0.000 2.529 5 C HN -0.565 7.316 8.230 -0.247 0.201 0.657 6 S N 3.085 118.801 115.700 0.026 0.000 2.663 6 S HA 0.137 4.612 4.470 0.008 0.000 0.243 6 S C -0.775 173.842 174.600 0.028 0.000 1.009 6 S CA -0.079 58.133 58.200 0.020 0.000 0.988 6 S CB -0.475 62.738 63.200 0.021 0.000 0.896 6 S HN 0.341 8.686 8.310 0.058 0.000 0.502 7 L N 2.701 123.950 121.223 0.044 0.000 2.331 7 L HA 0.502 4.865 4.340 0.038 0.000 0.275 7 L C -1.128 175.779 176.870 0.061 0.000 1.022 7 L CA -2.901 51.971 54.840 0.053 0.000 0.812 7 L CB 0.269 42.367 42.059 0.065 0.000 1.257 7 L HN -0.806 7.389 8.230 0.050 0.065 0.435 8 P HA -0.068 4.370 4.420 0.029 0.000 0.236 8 P C -0.893 176.446 177.300 0.064 0.000 1.177 8 P CA 1.402 64.529 63.100 0.046 0.000 0.773 8 P CB 0.364 32.083 31.700 0.031 0.000 0.878 9 H N -2.602 116.477 119.070 0.015 0.000 2.317 9 H HA -0.212 4.359 4.556 0.024 0.000 0.304 9 H C 1.726 177.096 175.328 0.071 0.000 1.067 9 H CA 3.119 59.184 56.048 0.028 0.000 1.352 9 H CB 0.272 30.034 29.762 -0.001 0.000 1.398 9 H HN -0.057 8.278 8.280 0.186 0.057 0.510 10 C N -4.127 115.357 119.300 0.307 0.000 2.432 10 C HA -0.168 4.515 4.460 0.371 0.000 0.280 10 C C 0.336 175.396 174.990 0.116 0.000 1.353 10 C CA 1.080 60.268 59.018 0.283 0.000 1.766 10 C CB -1.865 26.085 27.740 0.350 0.000 1.924 10 C HN 0.242 8.642 8.230 0.282 0.000 0.509 11 R N 0.463 121.001 120.500 0.063 0.000 2.878 11 R HA -0.099 4.242 4.340 0.002 0.000 0.239 11 R C -0.770 175.531 176.300 0.000 0.000 1.515 11 R CA 0.740 56.849 56.100 0.015 0.000 1.210 11 R CB -1.869 28.433 30.300 0.005 0.000 1.209 11 R HN -0.480 7.807 8.270 0.081 0.032 0.610 12 T N 5.533 120.089 114.554 0.002 0.000 3.413 12 T HA 0.169 4.506 4.350 -0.022 0.000 0.187 12 T C 0.002 174.698 174.700 -0.006 0.000 0.961 12 T CA 0.653 62.746 62.100 -0.012 0.000 1.085 12 T CB 1.532 70.388 68.868 -0.020 0.000 1.345 12 T HN 0.156 8.382 8.240 0.013 0.022 0.326 13 M N 0.142 119.743 119.600 0.002 0.000 2.346 13 M HA 0.274 4.752 4.480 -0.003 0.000 0.280 13 M C -0.675 175.627 176.300 0.003 0.000 1.075 13 M CA -0.818 54.483 55.300 0.001 0.000 0.989 13 M CB 1.426 34.027 32.600 0.003 0.000 1.447 13 M HN -0.005 8.415 8.290 0.010 -0.124 0.511 14 K N -3.544 116.859 120.400 0.004 0.000 3.399 14 K HA -0.335 3.978 4.320 -0.011 0.000 0.298 14 K C -1.599 175.008 176.600 0.011 0.000 1.326 14 K CA 1.363 57.650 56.287 -0.001 0.000 0.874 14 K CB -2.430 30.066 32.500 -0.007 0.000 1.403 14 K HN 0.143 8.337 8.250 0.007 0.060 0.492 15 N N 0.002 118.717 118.700 0.025 0.000 2.670 15 N HA -0.086 4.666 4.740 0.021 0.000 0.296 15 N C 0.645 176.184 175.510 0.049 0.000 1.216 15 N CA 0.456 53.525 53.050 0.031 0.000 1.123 15 N CB -1.261 37.247 38.487 0.034 0.000 1.459 15 N HN -0.013 8.350 8.380 0.028 0.033 0.509 16 V N 3.393 123.333 119.914 0.045 0.000 2.317 16 V HA -0.545 3.649 4.120 0.124 0.000 0.251 16 V C 1.264 177.400 176.094 0.071 0.000 1.065 16 V CA 3.814 66.163 62.300 0.082 0.000 1.049 16 V CB -0.297 31.561 31.823 0.058 0.000 0.651 16 V HN 0.390 8.563 8.190 0.028 0.034 0.450 17 L N -2.912 118.324 121.223 0.022 0.000 2.083 17 L HA -0.376 3.952 4.340 -0.019 0.000 0.209 17 L C 1.874 178.708 176.870 -0.060 0.000 1.083 17 L CA 3.226 58.056 54.840 -0.015 0.000 0.752 17 L CB -0.723 41.329 42.059 -0.012 0.000 0.899 17 L HN -0.072 8.160 8.230 0.021 0.011 0.433 18 N N -2.276 116.397 118.700 -0.044 0.000 2.354 18 N HA -0.247 4.421 4.740 -0.119 0.000 0.179 18 N C 1.385 176.710 175.510 -0.309 0.000 1.021 18 N CA 2.729 55.719 53.050 -0.100 0.000 0.887 18 N CB 0.394 38.883 38.487 0.003 0.000 0.974 18 N HN -0.329 7.919 8.380 -0.001 0.131 0.437 19 H N 0.870 119.786 119.070 -0.257 0.000 2.294 19 H HA 0.033 4.335 4.556 -0.424 0.000 0.306 19 H C 2.142 177.272 175.328 -0.329 0.000 1.065 19 H CA 2.794 58.674 56.048 -0.280 0.000 1.343 19 H CB 0.895 30.665 29.762 0.013 0.000 1.396 19 H HN -0.457 7.719 8.280 0.056 0.138 0.506 20 M N -2.899 116.449 119.600 -0.420 0.000 2.346 20 M HA -0.248 4.033 4.480 -0.550 -0.131 0.263 20 M C 1.409 177.529 176.300 -0.300 0.000 1.064 20 M CA 3.393 58.469 55.300 -0.373 0.000 1.083 20 M CB -0.085 32.444 32.600 -0.118 0.000 1.399 20 M HN 0.206 8.452 8.290 -0.072 0.000 0.435 21 T N -2.732 111.620 114.554 -0.336 0.000 2.881 21 T HA -0.244 4.017 4.350 -0.149 0.000 0.270 21 T C 0.729 175.321 174.700 -0.180 0.000 1.068 21 T CA 2.684 64.641 62.100 -0.239 0.000 1.131 21 T CB 0.319 69.052 68.868 -0.225 0.000 0.871 21 T HN -0.382 7.583 8.240 -0.378 0.048 0.479 22 H N -6.524 112.465 119.070 -0.134 0.000 3.400 22 H HA 0.245 4.744 4.556 -0.094 0.000 0.251 22 H C -0.232 175.001 175.328 -0.159 0.000 1.040 22 H CA -0.648 55.326 56.048 -0.122 0.000 1.175 22 H CB 1.778 31.478 29.762 -0.103 0.000 1.487 22 H HN -0.077 7.644 8.280 -0.682 0.149 0.505 23 C N 0.312 119.637 119.300 0.042 0.000 2.349 23 C HA 0.266 4.731 4.460 0.009 0.000 0.361 23 C C -1.398 173.490 174.990 -0.170 0.000 1.189 23 C CA -0.554 58.403 59.018 -0.102 0.000 2.155 23 C CB 2.414 29.929 27.740 -0.374 0.000 2.336 23 C HN 0.267 8.268 8.230 -0.199 0.109 0.540 24 Q N 1.658 121.419 119.800 -0.064 0.000 2.290 24 Q HA 0.040 4.351 4.340 -0.049 0.000 0.259 24 Q C -1.159 174.855 176.000 0.023 0.000 0.941 24 Q CA 0.228 56.015 55.803 -0.027 0.000 0.912 24 Q CB 0.891 29.628 28.738 -0.002 0.000 1.244 24 Q HN 0.438 8.700 8.270 -0.013 0.000 0.441 25 A N 4.647 127.481 122.820 0.023 0.000 2.861 25 A HA 0.115 4.473 4.320 0.063 0.000 0.195 25 A C -0.473 177.136 177.584 0.042 0.000 1.370 25 A CA 0.075 52.152 52.037 0.067 0.000 1.377 25 A CB 0.235 19.337 19.000 0.170 0.000 1.144 25 A HN 0.439 8.585 8.150 -0.007 0.000 0.628 26 G N -0.198 108.613 108.800 0.018 0.000 2.751 26 G HA2 -0.084 3.883 3.960 0.011 0.000 0.142 26 G HA3 -0.084 3.879 3.960 0.004 0.000 0.142 26 G C -0.319 174.591 174.900 0.015 0.000 1.783 26 G CA 0.246 45.353 45.100 0.011 0.000 1.018 26 G HN -0.213 8.084 8.290 0.011 0.000 0.474 27 K N 0.000 120.406 120.400 0.010 0.000 2.780 27 K HA 0.000 4.328 4.320 0.013 0.000 0.191 27 K CA 0.000 56.293 56.287 0.010 0.000 0.838 27 K CB 0.000 32.505 32.500 0.008 0.000 1.064 27 K HN 0.000 8.254 8.250 0.007 0.000 0.543