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 3hux_1_9 DATA FIRST_RESID 2 DATA SEQUENCE KVRASVKRIC DKCKVIRRHG RVYVICENPK HKQRQG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.569 176.600 -0.052 0.000 0.988 2 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 3 V N 4.345 124.228 119.914 -0.051 0.000 2.487 3 V HA 0.631 4.751 4.120 -0.000 0.000 0.298 3 V C -0.304 175.758 176.094 -0.052 0.000 1.028 3 V CA -0.643 61.615 62.300 -0.070 0.000 0.860 3 V CB 1.700 33.484 31.823 -0.066 0.000 0.991 3 V HN 0.474 nan 8.190 nan 0.000 0.427 4 R N 3.750 124.216 120.500 -0.057 0.000 2.844 4 R HA 0.859 5.199 4.340 -0.000 0.000 0.264 4 R C 0.199 176.476 176.300 -0.038 0.000 1.077 4 R CA -0.286 55.790 56.100 -0.041 0.000 0.953 4 R CB 1.598 31.877 30.300 -0.035 0.000 1.272 4 R HN 0.442 nan 8.270 nan 0.000 0.447 5 A N 0.117 122.921 122.820 -0.028 0.000 2.169 5 A HA 0.136 4.456 4.320 -0.000 0.000 0.210 5 A C 0.692 178.264 177.584 -0.020 0.000 1.168 5 A CA 0.715 52.739 52.037 -0.022 0.000 0.813 5 A CB 0.187 19.177 19.000 -0.016 0.000 0.861 5 A HN 0.487 nan 8.150 nan 0.000 0.481 6 S N 0.830 116.516 115.700 -0.023 0.000 2.269 6 S HA 0.453 4.923 4.470 -0.000 0.000 0.194 6 S C -0.752 173.832 174.600 -0.026 0.000 1.547 6 S CA -0.402 57.786 58.200 -0.021 0.000 1.186 6 S CB 0.088 63.277 63.200 -0.019 0.000 1.069 6 S HN 0.102 nan 8.310 nan 0.000 0.473 7 V N 6.398 126.297 119.914 -0.025 0.000 2.415 7 V HA 0.370 4.490 4.120 -0.000 0.000 0.267 7 V C 0.436 176.517 176.094 -0.022 0.000 1.042 7 V CA 0.169 62.452 62.300 -0.027 0.000 1.000 7 V CB 0.350 32.158 31.823 -0.025 0.000 1.015 7 V HN 0.674 nan 8.190 nan 0.000 0.478 8 K N 4.223 124.604 120.400 -0.030 0.000 2.378 8 K HA 0.631 4.951 4.320 -0.000 0.000 0.244 8 K C -0.471 176.103 176.600 -0.044 0.000 1.039 8 K CA -1.141 55.127 56.287 -0.032 0.000 0.863 8 K CB 2.500 34.978 32.500 -0.036 0.000 1.326 8 K HN 0.516 nan 8.250 nan 0.000 0.460 9 R N 1.067 121.541 120.500 -0.043 0.000 2.390 9 R HA 0.303 4.643 4.340 -0.000 0.000 0.291 9 R C 0.942 177.180 176.300 -0.103 0.000 1.070 9 R CA -0.134 55.934 56.100 -0.053 0.000 1.014 9 R CB 0.547 30.829 30.300 -0.029 0.000 1.007 9 R HN 0.530 nan 8.270 nan 0.000 0.466 10 I N 1.070 121.529 120.570 -0.185 0.000 2.726 10 I HA 0.003 4.173 4.170 -0.000 0.000 0.243 10 I C 0.866 176.832 176.117 -0.252 0.000 1.082 10 I CA 0.343 61.437 61.300 -0.344 0.000 1.447 10 I CB 0.227 37.740 38.000 -0.813 0.000 1.250 10 I HN 0.630 nan 8.210 nan 0.000 0.453 11 C N 0.886 120.092 119.300 -0.156 0.000 2.379 11 C HA 0.322 4.782 4.460 -0.000 0.000 0.323 11 C C 1.672 176.699 174.990 0.063 0.000 1.262 11 C CA -1.090 57.971 59.018 0.073 0.000 1.581 11 C CB 1.352 29.296 27.740 0.339 0.000 2.221 11 C HN 0.667 nan 8.230 nan 0.000 0.497 12 D N 2.636 123.060 120.400 0.040 0.000 2.218 12 D HA -0.311 4.329 4.640 -0.000 0.000 0.194 12 D C 1.399 177.723 176.300 0.040 0.000 1.007 12 D CA 1.889 55.907 54.000 0.030 0.000 0.879 12 D CB -0.295 40.519 40.800 0.023 0.000 0.918 12 D HN 0.850 nan 8.370 nan 0.000 0.449 13 K N -0.001 120.433 120.400 0.057 0.000 2.520 13 K HA -0.072 4.248 4.320 -0.000 0.000 0.197 13 K C 0.531 177.166 176.600 0.059 0.000 1.043 13 K CA 0.725 57.043 56.287 0.052 0.000 0.944 13 K CB -0.355 32.175 32.500 0.050 0.000 0.770 13 K HN 0.467 nan 8.250 nan 0.000 0.480 14 C N 0.534 119.877 119.300 0.071 0.000 2.285 14 C HA 0.626 5.086 4.460 -0.000 0.000 0.335 14 C C 0.313 175.328 174.990 0.042 0.000 1.267 14 C CA -1.718 57.341 59.018 0.068 0.000 1.762 14 C CB 0.148 27.946 27.740 0.097 0.000 2.365 14 C HN 0.214 nan 8.230 nan 0.000 0.527 15 K N 2.071 122.493 120.400 0.038 0.000 2.270 15 K HA 0.574 4.894 4.320 -0.000 0.000 0.276 15 K C -0.254 176.366 176.600 0.033 0.000 1.023 15 K CA -0.390 55.913 56.287 0.028 0.000 0.955 15 K CB 0.398 nan 32.500 nan 0.000 0.975 15 K HN 1.095 nan 8.250 nan 0.000 0.471 16 V N 4.322 124.252 119.914 0.025 0.000 2.125 16 V HA 0.152 4.272 4.120 -0.000 0.000 0.263 16 V C 0.701 176.814 176.094 0.031 0.000 1.365 16 V CA -0.856 61.463 62.300 0.032 0.000 1.276 16 V CB -0.889 30.946 31.823 0.020 0.000 1.350 16 V HN 0.789 nan 8.190 nan 0.000 0.487 17 I N 2.846 123.438 120.570 0.036 0.000 3.327 17 I HA 0.327 4.497 4.170 -0.000 0.000 0.280 17 I C 0.665 176.796 176.117 0.024 0.000 1.207 17 I CA 0.085 61.391 61.300 0.011 0.000 1.280 17 I CB 0.948 38.939 38.000 -0.015 0.000 1.417 17 I HN 0.564 nan 8.210 nan 0.000 0.639 18 R N 3.804 124.289 120.500 -0.025 0.000 2.713 18 R HA 0.331 4.671 4.340 -0.000 0.000 0.282 18 R C -1.303 174.927 176.300 -0.117 0.000 1.472 18 R CA -0.650 55.439 56.100 -0.018 0.000 1.060 18 R CB 0.641 30.940 30.300 -0.000 0.000 1.237 18 R HN 0.733 nan 8.270 nan 0.000 0.484 19 R N 3.281 123.647 120.500 -0.224 0.000 2.439 19 R HA 0.402 4.742 4.340 -0.000 0.000 0.310 19 R C -0.959 175.137 176.300 -0.339 0.000 0.955 19 R CA -0.660 55.178 56.100 -0.438 0.000 0.853 19 R CB 0.915 30.824 30.300 -0.652 0.000 1.171 19 R HN 0.617 nan 8.270 nan 0.000 0.449 20 H N 2.240 121.275 119.070 -0.059 0.000 2.889 20 H HA -0.151 4.405 4.556 0.000 0.000 0.324 20 H C 1.214 176.560 175.328 0.029 0.000 1.274 20 H CA 1.058 57.097 56.048 -0.015 0.000 1.176 20 H CB -1.666 28.084 29.762 -0.020 0.000 1.479 20 H HN 1.222 nan 8.280 nan 0.000 0.438 21 G N -0.308 108.556 108.800 0.106 0.000 2.623 21 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.241 21 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.241 21 G C 0.739 175.705 174.900 0.110 0.000 1.114 21 G CA 0.863 46.017 45.100 0.091 0.000 0.682 21 G HN 0.607 nan 8.290 nan 0.000 0.524 22 R N 0.081 120.688 120.500 0.179 0.000 2.490 22 R HA 0.504 4.844 4.340 -0.000 0.000 0.278 22 R C -0.234 176.239 176.300 0.289 0.000 1.069 22 R CA -0.384 55.864 56.100 0.247 0.000 1.080 22 R CB 1.574 32.127 30.300 0.422 0.000 1.030 22 R HN 0.106 nan 8.270 nan 0.000 0.491 23 V N 4.117 124.168 119.914 0.230 0.000 2.370 23 V HA 0.259 4.379 4.120 -0.000 0.000 0.279 23 V C -0.728 175.536 176.094 0.283 0.000 1.029 23 V CA -0.330 62.096 62.300 0.211 0.000 0.870 23 V CB 0.567 32.444 31.823 0.089 0.000 0.984 23 V HN 0.537 nan 8.190 nan 0.000 0.451 24 Y N 3.182 123.481 120.300 -0.002 0.000 2.675 24 Y HA 0.751 5.301 4.550 0.000 0.000 0.328 24 Y C 0.058 175.959 175.900 0.001 0.000 1.092 24 Y CA -1.475 56.627 58.100 0.003 0.000 1.190 24 Y CB 1.973 40.435 38.460 0.004 0.000 1.350 24 Y HN 0.257 nan 8.280 nan 0.000 0.525 25 V N 2.772 122.785 119.914 0.164 0.000 2.488 25 V HA 0.337 4.457 4.120 -0.000 0.000 0.293 25 V C -0.968 175.190 176.094 0.106 0.000 1.027 25 V CA -0.642 61.716 62.300 0.097 0.000 0.862 25 V CB 1.358 33.209 31.823 0.046 0.000 1.008 25 V HN 0.438 nan 8.190 nan 0.000 0.428 26 I N 4.510 125.135 120.570 0.092 0.000 2.488 26 I HA 0.716 4.886 4.170 -0.000 0.000 0.299 26 I C 0.171 176.333 176.117 0.075 0.000 0.984 26 I CA 0.324 61.672 61.300 0.080 0.000 1.250 26 I CB 1.549 39.582 38.000 0.055 0.000 1.389 26 I HN 0.761 nan 8.210 nan 0.000 0.488 27 C N 3.900 123.244 119.300 0.073 0.000 3.284 27 C HA 0.355 4.815 4.460 -0.000 0.000 0.348 27 C C 1.153 176.165 174.990 0.036 0.000 1.448 27 C CA -0.340 58.723 59.018 0.076 0.000 1.223 27 C CB 1.073 28.902 27.740 0.149 0.000 1.588 27 C HN 0.950 nan 8.230 nan 0.000 0.451 28 E N 1.131 121.336 120.200 0.010 0.000 2.013 28 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 28 E C 0.179 176.748 176.600 -0.052 0.000 0.964 28 E CA 0.848 57.236 56.400 -0.020 0.000 0.854 28 E CB -0.316 29.365 29.700 -0.032 0.000 0.816 28 E HN 0.772 nan 8.360 nan 0.000 0.489 29 N N 3.444 122.069 118.700 -0.125 0.000 2.381 29 N HA -0.050 4.690 4.740 -0.000 0.000 0.288 29 N C -1.931 173.499 175.510 -0.133 0.000 1.346 29 N CA -0.429 52.520 53.050 -0.168 0.000 0.970 29 N CB 0.573 38.889 38.487 -0.284 0.000 1.351 29 N HN -0.001 nan 8.380 nan 0.000 0.488 30 P HA -0.279 nan 4.420 nan 0.000 0.218 30 P C 0.587 177.902 177.300 0.025 0.000 1.147 30 P CA 1.442 64.544 63.100 0.003 0.000 0.827 30 P CB 0.186 31.889 31.700 0.005 0.000 0.778 31 K N -1.297 119.101 120.400 -0.004 0.000 2.442 31 K HA -0.169 4.151 4.320 -0.000 0.000 0.200 31 K C 2.029 178.735 176.600 0.177 0.000 1.045 31 K CA 1.098 57.416 56.287 0.050 0.000 0.937 31 K CB -0.493 32.021 32.500 0.025 0.000 0.757 31 K HN 0.501 nan 8.250 nan 0.000 0.474 32 H N -1.050 118.023 119.070 0.005 0.000 2.553 32 H HA 0.064 4.620 4.556 -0.000 0.000 0.276 32 H C 0.323 175.654 175.328 0.006 0.000 0.979 32 H CA -0.437 55.613 56.048 0.004 0.000 1.268 32 H CB 0.453 30.220 29.762 0.007 0.000 1.450 32 H HN -0.083 nan 8.280 nan 0.000 0.527 33 K N 2.494 122.975 120.400 0.135 0.000 2.530 33 K HA -0.098 4.222 4.320 -0.000 0.000 0.280 33 K C -0.556 176.068 176.600 0.040 0.000 1.004 33 K CA 0.674 57.011 56.287 0.083 0.000 1.071 33 K CB 0.317 32.858 32.500 0.067 0.000 0.876 33 K HN 0.311 nan 8.250 nan 0.000 0.487 34 Q N 3.046 122.856 119.800 0.017 0.000 2.501 34 Q HA 0.523 4.863 4.340 -0.000 0.000 0.288 34 Q C -0.995 174.913 176.000 -0.153 0.000 1.051 34 Q CA -1.253 54.521 55.803 -0.049 0.000 0.788 34 Q CB 2.469 31.184 28.738 -0.038 0.000 1.469 34 Q HN 0.535 nan 8.270 nan 0.000 0.416 35 R N 0.188 120.543 120.500 -0.243 0.000 2.781 35 R HA 0.392 4.732 4.340 -0.000 0.000 0.269 35 R C -1.737 174.412 176.300 -0.251 0.000 1.025 35 R CA -0.444 55.371 56.100 -0.475 0.000 0.914 35 R CB 2.557 32.452 30.300 -0.675 0.000 1.236 35 R HN 0.690 nan 8.270 nan 0.000 0.465 36 Q N 0.686 120.353 119.800 -0.221 0.000 2.375 36 Q HA 0.635 4.975 4.340 -0.000 0.000 0.271 36 Q C -1.169 174.785 176.000 -0.076 0.000 1.074 36 Q CA -0.357 55.385 55.803 -0.102 0.000 0.808 36 Q CB 2.351 31.060 28.738 -0.048 0.000 1.327 36 Q HN 0.891 nan 8.270 nan 0.000 0.441 37 G N 0.000 108.770 108.800 -0.050 0.000 5.446 37 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 37 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 37 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925