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 2wrl_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 0.340 120.727 120.400 -0.022 0.000 2.046 2 K HA 0.282 4.602 4.320 0.000 0.000 0.197 2 K C 0.425 176.986 176.600 -0.065 0.000 1.038 2 K CA 0.299 56.561 56.287 -0.040 0.000 1.022 2 K CB -0.178 32.303 32.500 -0.032 0.000 1.283 2 K HN 0.071 nan 8.250 nan 0.000 0.496 3 V N 2.469 122.341 119.914 -0.068 0.000 2.814 3 V HA -0.091 4.029 4.120 0.000 0.000 0.307 3 V C 0.459 176.517 176.094 -0.060 0.000 1.089 3 V CA 0.692 62.947 62.300 -0.076 0.000 1.212 3 V CB -0.348 31.439 31.823 -0.060 0.000 0.912 3 V HN 0.723 nan 8.190 nan 0.000 0.497 4 R N 3.317 123.779 120.500 -0.064 0.000 2.993 4 R HA 0.587 4.927 4.340 0.000 0.000 0.288 4 R C -0.167 176.106 176.300 -0.045 0.000 0.982 4 R CA -0.206 55.865 56.100 -0.048 0.000 0.832 4 R CB 0.807 31.080 30.300 -0.044 0.000 1.340 4 R HN 0.475 nan 8.270 nan 0.000 0.516 5 A N 0.204 123.003 122.820 -0.034 0.000 2.169 5 A HA 0.233 4.553 4.320 0.000 0.000 0.210 5 A C 0.577 178.146 177.584 -0.025 0.000 1.168 5 A CA 0.808 52.828 52.037 -0.028 0.000 0.813 5 A CB 0.303 19.291 19.000 -0.021 0.000 0.861 5 A HN 0.486 nan 8.150 nan 0.000 0.481 6 S N 0.876 116.559 115.700 -0.028 0.000 2.399 6 S HA 0.492 4.962 4.470 0.000 0.000 0.215 6 S C -0.906 173.675 174.600 -0.031 0.000 1.456 6 S CA -0.405 57.780 58.200 -0.025 0.000 1.199 6 S CB 0.120 63.306 63.200 -0.023 0.000 1.063 6 S HN 0.172 nan 8.310 nan 0.000 0.476 7 V N 5.644 125.539 119.914 -0.030 0.000 2.406 7 V HA 0.563 4.683 4.120 0.000 0.000 0.272 7 V C 0.178 176.257 176.094 -0.024 0.000 1.043 7 V CA -0.397 61.884 62.300 -0.033 0.000 0.915 7 V CB 0.835 32.637 31.823 -0.035 0.000 0.988 7 V HN 0.725 nan 8.190 nan 0.000 0.466 8 K N 3.222 123.603 120.400 -0.032 0.000 2.283 8 K HA 0.648 4.968 4.320 0.000 0.000 0.257 8 K C -0.761 175.820 176.600 -0.032 0.000 1.066 8 K CA -1.228 55.043 56.287 -0.026 0.000 0.891 8 K CB 2.011 34.493 32.500 -0.030 0.000 1.438 8 K HN 0.442 nan 8.250 nan 0.000 0.464 9 R N 1.465 121.951 120.500 -0.024 0.000 2.210 9 R HA 0.252 4.592 4.340 0.000 0.000 0.338 9 R C 0.380 176.648 176.300 -0.054 0.000 1.062 9 R CA -0.014 56.076 56.100 -0.017 0.000 0.902 9 R CB -0.020 30.283 30.300 0.006 0.000 1.050 9 R HN 0.495 nan 8.270 nan 0.000 0.461 10 I N 1.561 122.059 120.570 -0.120 0.000 3.875 10 I HA 0.121 4.291 4.170 0.000 0.000 0.329 10 I C 0.147 176.214 176.117 -0.083 0.000 1.295 10 I CA -0.224 60.921 61.300 -0.259 0.000 1.129 10 I CB -0.021 37.521 38.000 -0.763 0.000 1.008 10 I HN 0.618 nan 8.210 nan 0.000 0.413 11 C N 0.134 119.476 119.300 0.071 0.000 3.113 11 C HA -0.003 4.457 4.460 0.000 0.000 0.447 11 C C 1.116 176.169 174.990 0.106 0.000 0.927 11 C CA -0.925 58.173 59.018 0.133 0.000 1.121 11 C CB 0.045 27.945 27.740 0.267 0.000 1.599 11 C HN 0.637 nan 8.230 nan 0.000 0.646 12 D N 2.771 123.208 120.400 0.062 0.000 2.345 12 D HA -0.323 4.317 4.640 0.000 0.000 0.190 12 D C 1.265 177.593 176.300 0.046 0.000 1.024 12 D CA 2.402 56.429 54.000 0.044 0.000 0.893 12 D CB -0.221 40.597 40.800 0.030 0.000 0.907 12 D HN 0.909 nan 8.370 nan 0.000 0.452 13 K N -0.071 120.358 120.400 0.048 0.000 2.574 13 K HA 0.015 4.335 4.320 0.000 0.000 0.193 13 K C 0.559 177.188 176.600 0.049 0.000 1.035 13 K CA -0.064 56.243 56.287 0.033 0.000 0.982 13 K CB -0.119 32.384 32.500 0.006 0.000 0.795 13 K HN 0.268 nan 8.250 nan 0.000 0.491 14 C N 1.594 120.944 119.300 0.084 0.000 2.539 14 C HA 0.261 4.721 4.460 0.000 0.000 0.392 14 C C 0.504 175.531 174.990 0.061 0.000 1.269 14 C CA -0.594 58.482 59.018 0.097 0.000 2.250 14 C CB 0.130 27.946 27.740 0.126 0.000 2.584 14 C HN 0.279 nan 8.230 nan 0.000 0.589 15 K N 1.574 122.009 120.400 0.059 0.000 2.507 15 K HA 0.413 4.733 4.320 0.000 0.000 0.251 15 K C -1.376 175.256 176.600 0.053 0.000 0.943 15 K CA -0.465 55.850 56.287 0.046 0.000 0.794 15 K CB 1.971 34.493 32.500 0.037 0.000 1.188 15 K HN 0.437 nan 8.250 nan 0.000 0.428 16 V N 5.501 125.443 119.914 0.047 0.000 2.352 16 V HA 0.097 4.217 4.120 0.000 0.000 0.253 16 V C 0.589 176.718 176.094 0.058 0.000 1.083 16 V CA -0.224 62.109 62.300 0.054 0.000 0.993 16 V CB -0.673 31.174 31.823 0.041 0.000 1.111 16 V HN 0.553 nan 8.190 nan 0.000 0.490 17 I N 4.349 124.966 120.570 0.079 0.000 2.934 17 I HA 0.508 4.678 4.170 0.000 0.000 0.315 17 I C 0.875 177.046 176.117 0.090 0.000 0.997 17 I CA -0.494 60.843 61.300 0.062 0.000 1.184 17 I CB 1.161 39.182 38.000 0.036 0.000 1.400 17 I HN 0.572 nan 8.210 nan 0.000 0.549 18 R N 2.062 122.595 120.500 0.054 0.000 2.569 18 R HA 0.155 4.495 4.340 0.000 0.000 0.429 18 R C -0.348 175.981 176.300 0.049 0.000 0.994 18 R CA -0.458 55.692 56.100 0.085 0.000 1.089 18 R CB 0.327 30.670 30.300 0.072 0.000 1.420 18 R HN 0.707 nan 8.270 nan 0.000 0.615 19 R N 0.972 121.439 120.500 -0.055 0.000 2.449 19 R HA 0.062 4.402 4.340 0.000 0.000 0.296 19 R C -0.938 175.442 176.300 0.133 0.000 1.047 19 R CA 0.187 56.286 56.100 -0.002 0.000 1.018 19 R CB 0.001 30.204 30.300 -0.162 0.000 0.962 19 R HN 0.319 nan 8.270 nan 0.000 0.428 20 H N 1.922 120.960 119.070 -0.054 0.000 2.960 20 H HA -0.094 4.462 4.556 0.000 0.000 0.325 20 H C 1.279 176.632 175.328 0.042 0.000 1.301 20 H CA 0.992 57.036 56.048 -0.007 0.000 1.190 20 H CB -1.868 27.888 29.762 -0.011 0.000 1.462 20 H HN 1.155 nan 8.280 nan 0.000 0.442 21 G N -0.079 108.795 108.800 0.123 0.000 2.230 21 G HA2 -0.425 3.535 3.960 0.000 0.000 0.270 21 G HA3 -0.425 3.535 3.960 0.000 0.000 0.270 21 G C 0.515 175.493 174.900 0.130 0.000 0.987 21 G CA 0.915 46.074 45.100 0.099 0.000 0.664 21 G HN 0.680 nan 8.290 nan 0.000 0.539 22 R N -0.221 120.403 120.500 0.207 0.000 2.295 22 R HA 0.469 4.809 4.340 0.000 0.000 0.324 22 R C -0.069 176.425 176.300 0.323 0.000 0.968 22 R CA -0.804 55.449 56.100 0.256 0.000 0.837 22 R CB 2.063 32.615 30.300 0.420 0.000 1.133 22 R HN 0.064 nan 8.270 nan 0.000 0.450 23 V N 5.215 125.234 119.914 0.176 0.000 2.421 23 V HA 0.053 4.173 4.120 0.000 0.000 0.271 23 V C -0.258 175.940 176.094 0.173 0.000 1.031 23 V CA 0.123 62.523 62.300 0.167 0.000 1.032 23 V CB -0.661 31.207 31.823 0.075 0.000 1.009 23 V HN 0.517 nan 8.190 nan 0.000 0.477 24 Y N 3.360 123.664 120.300 0.007 0.000 2.488 24 Y HA 0.716 5.266 4.550 -0.000 0.000 0.325 24 Y C 0.225 176.129 175.900 0.007 0.000 1.204 24 Y CA -1.210 56.891 58.100 0.002 0.000 1.229 24 Y CB 1.958 40.414 38.460 -0.007 0.000 1.274 24 Y HN 0.287 nan 8.280 nan 0.000 0.493 25 V N 3.782 123.789 119.914 0.154 0.000 2.577 25 V HA 0.368 4.488 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 -0.717 61.645 62.300 0.102 0.000 0.891 25 V CB 1.164 33.020 31.823 0.055 0.000 1.017 25 V HN 0.530 nan 8.190 nan 0.000 0.436 26 I N 4.051 124.681 120.570 0.100 0.000 2.707 26 I HA 0.778 4.948 4.170 0.000 0.000 0.309 26 I C 0.066 176.225 176.117 0.071 0.000 1.001 26 I CA -0.454 60.897 61.300 0.084 0.000 1.129 26 I CB 1.946 39.986 38.000 0.067 0.000 1.308 26 I HN 0.705 nan 8.210 nan 0.000 0.466 27 C N 2.483 121.813 119.300 0.050 0.000 3.292 27 C HA 0.236 4.696 4.460 0.000 0.000 0.369 27 C C 1.376 176.347 174.990 -0.032 0.000 1.664 27 C CA -0.310 58.716 59.018 0.014 0.000 1.204 27 C CB 1.614 29.362 27.740 0.014 0.000 1.978 27 C HN 0.992 nan 8.230 nan 0.000 0.435 28 E N 0.387 120.542 120.200 -0.074 0.000 2.170 28 E HA 0.009 4.359 4.350 0.000 0.000 0.191 28 E C 0.299 176.836 176.600 -0.105 0.000 0.981 28 E CA 0.448 56.803 56.400 -0.074 0.000 0.830 28 E CB -0.064 29.595 29.700 -0.069 0.000 0.775 28 E HN 0.719 nan 8.360 nan 0.000 0.470 29 N N 1.583 120.164 118.700 -0.199 0.000 2.437 29 N HA 0.140 4.880 4.740 0.000 0.000 0.243 29 N C -2.068 173.363 175.510 -0.132 0.000 1.041 29 N CA -1.368 51.561 53.050 -0.202 0.000 0.940 29 N CB 1.409 39.688 38.487 -0.346 0.000 1.133 29 N HN -0.096 nan 8.380 nan 0.000 0.506 30 P HA -0.211 nan 4.420 nan 0.000 0.225 30 P C 0.571 177.884 177.300 0.022 0.000 1.141 30 P CA 1.130 64.225 63.100 -0.008 0.000 0.774 30 P CB 0.291 31.988 31.700 -0.005 0.000 0.760 31 K N -0.591 119.827 120.400 0.031 0.000 2.031 31 K HA -0.095 4.225 4.320 0.000 0.000 0.205 31 K C 2.181 178.894 176.600 0.188 0.000 1.049 31 K CA 0.994 57.342 56.287 0.102 0.000 0.939 31 K CB -0.514 32.065 32.500 0.131 0.000 0.717 31 K HN 0.447 nan 8.250 nan 0.000 0.438 32 H N 0.792 119.863 119.070 0.001 0.000 2.518 32 H HA -0.036 4.520 4.556 0.000 0.000 0.289 32 H C 0.580 175.910 175.328 0.003 0.000 1.051 32 H CA 0.028 56.077 56.048 0.001 0.000 1.280 32 H CB 0.115 29.880 29.762 0.005 0.000 1.380 32 H HN 0.016 nan 8.280 nan 0.000 0.566 33 K N 2.514 122.991 120.400 0.128 0.000 2.320 33 K HA -0.088 4.232 4.320 0.000 0.000 0.273 33 K C -0.013 176.612 176.600 0.042 0.000 1.146 33 K CA 0.281 56.614 56.287 0.077 0.000 1.144 33 K CB 0.334 32.867 32.500 0.055 0.000 0.878 33 K HN 0.433 nan 8.250 nan 0.000 0.458 34 Q N 2.626 122.440 119.800 0.023 0.000 3.058 34 Q HA 0.506 4.846 4.340 0.000 0.000 0.200 34 Q C -0.658 175.261 176.000 -0.136 0.000 1.157 34 Q CA -0.916 54.863 55.803 -0.039 0.000 0.438 34 Q CB 0.927 29.644 28.738 -0.035 0.000 5.373 34 Q HN 0.534 nan 8.270 nan 0.000 0.311 35 R N 0.246 120.624 120.500 -0.204 0.000 7.717 35 R HA -0.063 4.277 4.340 0.000 0.000 0.243 35 R C -1.921 174.218 176.300 -0.270 0.000 0.849 35 R CA -0.134 55.706 56.100 -0.433 0.000 1.889 35 R CB 0.184 30.077 30.300 -0.680 0.000 1.146 35 R HN 0.639 nan 8.270 nan 0.000 0.933 36 Q N 1.764 121.425 119.800 -0.231 0.000 2.293 36 Q HA 0.610 4.950 4.340 0.000 0.000 0.251 36 Q C -0.072 175.860 176.000 -0.114 0.000 0.930 36 Q CA 0.867 56.595 55.803 -0.124 0.000 0.893 36 Q CB 1.513 30.212 28.738 -0.066 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