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 2wrj_1_9 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKRI CDKCKVIRRH GRVYVICENP KHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 K N 0.342 120.729 120.400 -0.022 0.000 2.046 2 K HA 0.282 4.602 4.320 0.000 0.000 0.197 2 K C 0.428 176.988 176.600 -0.065 0.000 1.038 2 K CA 0.288 56.551 56.287 -0.040 0.000 1.022 2 K CB -0.174 32.307 32.500 -0.031 0.000 1.283 2 K HN 0.070 nan 8.250 nan 0.000 0.496 3 V N 2.435 122.308 119.914 -0.069 0.000 2.814 3 V HA -0.086 4.034 4.120 0.000 0.000 0.307 3 V C 0.458 176.515 176.094 -0.060 0.000 1.089 3 V CA 0.675 62.929 62.300 -0.077 0.000 1.212 3 V CB -0.309 31.478 31.823 -0.061 0.000 0.912 3 V HN 0.723 nan 8.190 nan 0.000 0.497 4 R N 3.298 123.759 120.500 -0.064 0.000 2.993 4 R HA 0.594 4.934 4.340 0.000 0.000 0.288 4 R C -0.156 176.117 176.300 -0.045 0.000 0.982 4 R CA -0.209 55.862 56.100 -0.048 0.000 0.832 4 R CB 0.844 31.118 30.300 -0.044 0.000 1.340 4 R HN 0.473 nan 8.270 nan 0.000 0.516 5 A N 0.210 123.010 122.820 -0.034 0.000 2.169 5 A HA 0.227 4.547 4.320 0.000 0.000 0.210 5 A C 0.580 178.149 177.584 -0.026 0.000 1.168 5 A CA 0.816 52.836 52.037 -0.028 0.000 0.813 5 A CB 0.279 19.266 19.000 -0.021 0.000 0.861 5 A HN 0.484 nan 8.150 nan 0.000 0.481 6 S N 0.860 116.543 115.700 -0.028 0.000 2.399 6 S HA 0.493 4.963 4.470 0.000 0.000 0.215 6 S C -0.912 173.669 174.600 -0.032 0.000 1.456 6 S CA -0.408 57.777 58.200 -0.026 0.000 1.199 6 S CB 0.134 63.320 63.200 -0.023 0.000 1.063 6 S HN 0.171 nan 8.310 nan 0.000 0.476 7 V N 5.688 125.583 119.914 -0.031 0.000 2.383 7 V HA 0.563 4.683 4.120 0.000 0.000 0.275 7 V C 0.172 176.252 176.094 -0.025 0.000 1.036 7 V CA -0.417 61.863 62.300 -0.034 0.000 0.889 7 V CB 0.849 32.651 31.823 -0.036 0.000 0.985 7 V HN 0.725 nan 8.190 nan 0.000 0.459 8 K N 3.223 123.604 120.400 -0.033 0.000 2.283 8 K HA 0.650 4.970 4.320 0.000 0.000 0.257 8 K C -0.743 175.837 176.600 -0.033 0.000 1.066 8 K CA -1.226 55.045 56.287 -0.027 0.000 0.891 8 K CB 2.002 34.484 32.500 -0.031 0.000 1.438 8 K HN 0.440 nan 8.250 nan 0.000 0.464 9 R N 1.475 121.961 120.500 -0.025 0.000 2.210 9 R HA 0.252 4.592 4.340 0.000 0.000 0.338 9 R C 0.377 176.644 176.300 -0.054 0.000 1.062 9 R CA -0.018 56.072 56.100 -0.017 0.000 0.902 9 R CB -0.015 30.288 30.300 0.005 0.000 1.050 9 R HN 0.495 nan 8.270 nan 0.000 0.461 10 I N 1.553 122.051 120.570 -0.121 0.000 3.812 10 I HA 0.119 4.290 4.170 0.000 0.000 0.320 10 I C 0.151 176.223 176.117 -0.075 0.000 1.276 10 I CA -0.221 60.924 61.300 -0.258 0.000 1.164 10 I CB -0.032 37.508 38.000 -0.766 0.000 1.009 10 I HN 0.614 nan 8.210 nan 0.000 0.431 11 C N 0.138 119.483 119.300 0.075 0.000 3.113 11 C HA -0.004 4.456 4.460 0.000 0.000 0.447 11 C C 1.118 176.172 174.990 0.106 0.000 0.927 11 C CA -0.921 58.178 59.018 0.134 0.000 1.121 11 C CB 0.037 27.937 27.740 0.267 0.000 1.599 11 C HN 0.639 nan 8.230 nan 0.000 0.646 12 D N 2.803 123.239 120.400 0.061 0.000 2.345 12 D HA -0.325 4.315 4.640 0.000 0.000 0.190 12 D C 1.268 177.596 176.300 0.047 0.000 1.024 12 D CA 2.423 56.450 54.000 0.044 0.000 0.893 12 D CB -0.231 40.587 40.800 0.030 0.000 0.907 12 D HN 0.910 nan 8.370 nan 0.000 0.452 13 K N -0.063 120.365 120.400 0.048 0.000 2.585 13 K HA 0.012 4.332 4.320 0.000 0.000 0.194 13 K C 0.584 177.213 176.600 0.049 0.000 1.037 13 K CA -0.055 56.252 56.287 0.033 0.000 0.964 13 K CB -0.127 32.376 32.500 0.006 0.000 0.787 13 K HN 0.270 nan 8.250 nan 0.000 0.488 14 C N 1.539 120.890 119.300 0.084 0.000 2.534 14 C HA 0.264 4.724 4.460 0.000 0.000 0.385 14 C C 0.510 175.537 174.990 0.061 0.000 1.264 14 C CA -0.589 58.487 59.018 0.097 0.000 2.342 14 C CB 0.169 27.985 27.740 0.128 0.000 2.564 14 C HN 0.281 nan 8.230 nan 0.000 0.603 15 K N 1.475 121.910 120.400 0.059 0.000 2.507 15 K HA 0.421 4.741 4.320 0.000 0.000 0.251 15 K C -1.414 175.218 176.600 0.053 0.000 0.943 15 K CA -0.463 55.852 56.287 0.046 0.000 0.794 15 K CB 1.984 34.506 32.500 0.037 0.000 1.188 15 K HN 0.436 nan 8.250 nan 0.000 0.428 16 V N 5.475 125.417 119.914 0.047 0.000 2.352 16 V HA 0.110 4.231 4.120 0.000 0.000 0.253 16 V C 0.571 176.700 176.094 0.058 0.000 1.083 16 V CA -0.274 62.058 62.300 0.054 0.000 0.993 16 V CB -0.589 31.258 31.823 0.041 0.000 1.111 16 V HN 0.552 nan 8.190 nan 0.000 0.490 17 I N 4.393 125.010 120.570 0.079 0.000 2.934 17 I HA 0.510 4.680 4.170 0.000 0.000 0.315 17 I C 0.863 177.033 176.117 0.089 0.000 0.997 17 I CA -0.500 60.837 61.300 0.062 0.000 1.184 17 I CB 1.167 39.189 38.000 0.037 0.000 1.400 17 I HN 0.577 nan 8.210 nan 0.000 0.549 18 R N 2.101 122.633 120.500 0.054 0.000 2.569 18 R HA 0.157 4.497 4.340 0.000 0.000 0.429 18 R C -0.357 175.973 176.300 0.051 0.000 0.994 18 R CA -0.459 55.691 56.100 0.084 0.000 1.089 18 R CB 0.326 30.669 30.300 0.072 0.000 1.420 18 R HN 0.705 nan 8.270 nan 0.000 0.615 19 R N 0.955 121.424 120.500 -0.050 0.000 2.449 19 R HA 0.066 4.406 4.340 0.000 0.000 0.296 19 R C -0.929 175.450 176.300 0.131 0.000 1.047 19 R CA 0.176 56.275 56.100 -0.001 0.000 1.018 19 R CB 0.016 30.218 30.300 -0.163 0.000 0.962 19 R HN 0.323 nan 8.270 nan 0.000 0.428 20 H N 1.909 120.949 119.070 -0.051 0.000 2.960 20 H HA -0.094 4.462 4.556 0.000 0.000 0.325 20 H C 1.264 176.617 175.328 0.042 0.000 1.301 20 H CA 0.993 57.038 56.048 -0.006 0.000 1.190 20 H CB -1.865 27.891 29.762 -0.010 0.000 1.462 20 H HN 1.158 nan 8.280 nan 0.000 0.442 21 G N -0.122 108.753 108.800 0.125 0.000 2.230 21 G HA2 -0.422 3.538 3.960 0.000 0.000 0.270 21 G HA3 -0.422 3.538 3.960 0.000 0.000 0.270 21 G C 0.502 175.480 174.900 0.130 0.000 0.987 21 G CA 0.894 46.054 45.100 0.100 0.000 0.664 21 G HN 0.677 nan 8.290 nan 0.000 0.539 22 R N -0.292 120.332 120.500 0.206 0.000 2.295 22 R HA 0.474 4.814 4.340 0.000 0.000 0.324 22 R C -0.086 176.404 176.300 0.317 0.000 0.968 22 R CA -0.812 55.440 56.100 0.252 0.000 0.837 22 R CB 2.093 32.641 30.300 0.414 0.000 1.133 22 R HN 0.060 nan 8.270 nan 0.000 0.450 23 V N 5.240 125.259 119.914 0.174 0.000 2.415 23 V HA 0.064 4.184 4.120 0.000 0.000 0.267 23 V C -0.280 175.914 176.094 0.166 0.000 1.042 23 V CA 0.083 62.481 62.300 0.163 0.000 1.000 23 V CB -0.665 31.202 31.823 0.073 0.000 1.015 23 V HN 0.520 nan 8.190 nan 0.000 0.478 24 Y N 3.368 123.671 120.300 0.006 0.000 2.488 24 Y HA 0.707 5.257 4.550 0.000 0.000 0.325 24 Y C 0.243 176.147 175.900 0.007 0.000 1.204 24 Y CA -1.186 56.914 58.100 0.001 0.000 1.229 24 Y CB 1.915 40.370 38.460 -0.008 0.000 1.274 24 Y HN 0.284 nan 8.280 nan 0.000 0.493 25 V N 3.767 123.771 119.914 0.151 0.000 2.577 25 V HA 0.370 4.490 4.120 0.000 0.000 0.294 25 V C -0.724 175.433 176.094 0.105 0.000 1.052 25 V CA -0.721 61.640 62.300 0.101 0.000 0.891 25 V CB 1.176 33.031 31.823 0.054 0.000 1.017 25 V HN 0.526 nan 8.190 nan 0.000 0.436 26 I N 4.078 124.708 120.570 0.100 0.000 2.607 26 I HA 0.779 4.949 4.170 0.000 0.000 0.305 26 I C 0.055 176.215 176.117 0.072 0.000 0.995 26 I CA -0.451 60.899 61.300 0.084 0.000 1.148 26 I CB 1.943 39.984 38.000 0.068 0.000 1.323 26 I HN 0.700 nan 8.210 nan 0.000 0.461 27 C N 2.517 121.848 119.300 0.051 0.000 3.292 27 C HA 0.235 4.695 4.460 0.000 0.000 0.369 27 C C 1.382 176.354 174.990 -0.030 0.000 1.664 27 C CA -0.308 58.719 59.018 0.015 0.000 1.204 27 C CB 1.638 29.387 27.740 0.015 0.000 1.978 27 C HN 0.993 nan 8.230 nan 0.000 0.435 28 E N 0.378 120.535 120.200 -0.073 0.000 2.170 28 E HA 0.008 4.358 4.350 0.000 0.000 0.191 28 E C 0.295 176.833 176.600 -0.104 0.000 0.981 28 E CA 0.445 56.801 56.400 -0.073 0.000 0.830 28 E CB -0.062 29.597 29.700 -0.068 0.000 0.775 28 E HN 0.718 nan 8.360 nan 0.000 0.470 29 N N 1.576 120.158 118.700 -0.196 0.000 2.437 29 N HA 0.140 4.881 4.740 0.000 0.000 0.243 29 N C -2.068 173.364 175.510 -0.130 0.000 1.041 29 N CA -1.372 51.559 53.050 -0.200 0.000 0.940 29 N CB 1.407 39.690 38.487 -0.340 0.000 1.133 29 N HN -0.098 nan 8.380 nan 0.000 0.506 30 P HA -0.213 nan 4.420 nan 0.000 0.225 30 P C 0.569 177.882 177.300 0.022 0.000 1.141 30 P CA 1.136 64.231 63.100 -0.008 0.000 0.774 30 P CB 0.289 31.986 31.700 -0.005 0.000 0.760 31 K N -0.598 119.820 120.400 0.029 0.000 2.031 31 K HA -0.096 4.224 4.320 0.000 0.000 0.205 31 K C 2.180 178.894 176.600 0.190 0.000 1.049 31 K CA 0.999 57.347 56.287 0.102 0.000 0.939 31 K CB -0.514 32.063 32.500 0.129 0.000 0.717 31 K HN 0.449 nan 8.250 nan 0.000 0.438 32 H N 0.786 119.857 119.070 0.001 0.000 2.518 32 H HA -0.034 4.522 4.556 0.000 0.000 0.289 32 H C 0.578 175.907 175.328 0.003 0.000 1.051 32 H CA 0.020 56.069 56.048 0.001 0.000 1.280 32 H CB 0.120 29.885 29.762 0.005 0.000 1.380 32 H HN 0.015 nan 8.280 nan 0.000 0.566 33 K N 2.501 122.979 120.400 0.129 0.000 2.320 33 K HA -0.087 4.233 4.320 0.000 0.000 0.273 33 K C -0.029 176.596 176.600 0.042 0.000 1.146 33 K CA 0.295 56.629 56.287 0.078 0.000 1.144 33 K CB 0.337 32.871 32.500 0.056 0.000 0.878 33 K HN 0.431 nan 8.250 nan 0.000 0.458 34 Q N 2.612 122.425 119.800 0.023 0.000 3.058 34 Q HA 0.513 4.853 4.340 0.000 0.000 0.200 34 Q C -0.675 175.243 176.000 -0.137 0.000 1.157 34 Q CA -0.929 54.850 55.803 -0.040 0.000 0.438 34 Q CB 0.965 29.681 28.738 -0.037 0.000 5.373 34 Q HN 0.531 nan 8.270 nan 0.000 0.311 35 R N 0.258 120.635 120.500 -0.204 0.000 7.717 35 R HA -0.061 4.279 4.340 0.000 0.000 0.243 35 R C -1.928 174.211 176.300 -0.267 0.000 0.849 35 R CA -0.133 55.710 56.100 -0.428 0.000 1.889 35 R CB 0.203 30.100 30.300 -0.672 0.000 1.146 35 R HN 0.642 nan 8.270 nan 0.000 0.933 36 Q N 1.747 121.408 119.800 -0.231 0.000 2.293 36 Q HA 0.610 4.950 4.340 0.000 0.000 0.251 36 Q C -0.069 175.863 176.000 -0.114 0.000 0.930 36 Q CA 0.866 56.594 55.803 -0.124 0.000 0.893 36 Q CB 1.519 30.217 28.738 -0.067 0.000 1.215 36 Q HN 0.780 nan 8.270 nan 0.000 0.425 37 G N 0.000 108.755 108.800 -0.075 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 45.067 45.100 -0.055 0.000 0.502 37 G HN 0.000 nan 8.290 nan 0.000 0.925