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 2pmz_1_P DATA FIRST_RESID 6 DATA SEQUENCE CGKCWKTFTD EQLKVLPGVR CPYCGYKIIF MVRKPTIKIV KAI 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 6 C HA 0.000 nan 4.460 nan 0.000 0.325 6 C C 0.000 175.011 174.990 0.036 0.000 1.270 6 C CA 0.000 59.033 59.018 0.025 0.000 1.963 6 C CB 0.000 27.753 27.740 0.021 0.000 2.134 7 G N 1.346 110.160 108.800 0.023 0.000 2.420 7 G HA2 0.640 4.600 3.960 0.000 0.000 0.331 7 G HA3 0.640 4.600 3.960 0.000 0.000 0.331 7 G C -1.342 173.533 174.900 -0.041 0.000 1.168 7 G CA -0.039 45.072 45.100 0.018 0.000 0.936 7 G HN 0.381 nan 8.290 nan 0.000 0.479 8 K N 0.349 120.686 120.400 -0.105 0.000 2.123 8 K HA 0.441 4.761 4.320 0.000 0.000 0.259 8 K C -0.246 176.120 176.600 -0.391 0.000 0.960 8 K CA -0.562 55.600 56.287 -0.207 0.000 0.872 8 K CB 2.052 34.394 32.500 -0.265 0.000 1.079 8 K HN 0.527 nan 8.250 nan 0.000 0.440 9 C N 2.269 121.393 119.300 -0.293 0.000 2.403 9 C HA 0.426 4.886 4.460 0.000 0.000 0.361 9 C C -0.334 174.401 174.990 -0.427 0.000 1.274 9 C CA -0.753 58.090 59.018 -0.292 0.000 2.433 9 C CB 0.035 27.716 27.740 -0.098 0.000 2.323 9 C HN 0.885 nan 8.230 nan 0.000 0.614 10 W N 3.692 124.596 121.300 -0.660 0.000 2.313 10 W HA 0.435 5.095 4.660 -0.000 0.000 0.328 10 W C 1.078 177.302 176.519 -0.493 0.000 1.197 10 W CA 0.237 57.100 57.345 -0.803 0.000 1.235 10 W CB 0.542 29.061 29.460 -1.567 0.000 1.158 10 W HN 0.861 nan 8.180 nan 0.000 0.578 11 K N 0.180 120.482 120.400 -0.163 0.000 3.615 11 K HA -0.192 4.128 4.320 0.000 0.000 0.269 11 K C -0.171 176.471 176.600 0.069 0.000 1.107 11 K CA 1.728 58.050 56.287 0.058 0.000 1.059 11 K CB -1.934 30.708 32.500 0.235 0.000 1.317 11 K HN 0.687 nan 8.250 nan 0.000 0.494 12 T N -1.984 112.610 114.554 0.066 0.000 3.566 12 T HA 0.510 4.860 4.350 0.000 0.000 0.330 12 T C -0.233 174.566 174.700 0.166 0.000 0.877 12 T CA -0.689 61.487 62.100 0.126 0.000 1.030 12 T CB -0.151 68.770 68.868 0.089 0.000 1.033 12 T HN -0.048 nan 8.240 nan 0.000 0.463 13 F N 2.225 122.099 119.950 -0.128 0.000 2.730 13 F HA 0.222 4.749 4.527 0.000 0.000 0.333 13 F C 1.252 177.009 175.800 -0.071 0.000 1.215 13 F CA -0.385 57.547 58.000 -0.114 0.000 1.388 13 F CB -1.155 37.785 39.000 -0.100 0.000 1.418 13 F HN 0.480 nan 8.300 nan 0.000 0.576 14 T N 0.244 114.848 114.554 0.083 0.000 2.729 14 T HA 0.157 4.507 4.350 0.000 0.000 0.296 14 T C -0.121 174.584 174.700 0.009 0.000 0.928 14 T CA -0.724 61.401 62.100 0.040 0.000 1.045 14 T CB 0.163 69.045 68.868 0.022 0.000 0.902 14 T HN 0.124 nan 8.240 nan 0.000 0.500 15 D N 3.484 123.895 120.400 0.017 0.000 2.425 15 D HA 0.289 4.929 4.640 0.000 0.000 0.247 15 D C 0.594 176.892 176.300 -0.004 0.000 1.147 15 D CA 0.043 54.047 54.000 0.007 0.000 0.879 15 D CB 0.967 41.778 40.800 0.017 0.000 1.179 15 D HN 0.520 nan 8.370 nan 0.000 0.456 16 E N 0.978 121.173 120.200 -0.009 0.000 2.518 16 E HA 0.459 4.809 4.350 0.000 0.000 0.241 16 E C -0.298 176.299 176.600 -0.006 0.000 0.899 16 E CA -0.960 55.433 56.400 -0.012 0.000 0.888 16 E CB 1.121 30.811 29.700 -0.017 0.000 1.426 16 E HN 0.300 nan 8.360 nan 0.000 0.401 17 Q N 0.351 120.147 119.800 -0.007 0.000 2.421 17 Q HA 0.296 4.636 4.340 0.000 0.000 0.280 17 Q C 0.295 176.294 176.000 -0.001 0.000 1.085 17 Q CA -0.406 55.396 55.803 -0.003 0.000 0.807 17 Q CB 1.972 30.706 28.738 -0.005 0.000 1.405 17 Q HN 0.486 nan 8.270 nan 0.000 0.419 18 L N 0.868 122.093 121.223 0.003 0.000 2.757 18 L HA -0.150 4.190 4.340 0.000 0.000 0.243 18 L C 1.088 177.960 176.870 0.003 0.000 1.182 18 L CA 1.066 55.909 54.840 0.005 0.000 0.851 18 L CB -0.597 41.466 42.059 0.006 0.000 0.989 18 L HN 0.308 nan 8.230 nan 0.000 0.457 19 K N 0.662 121.061 120.400 -0.001 0.000 2.630 19 K HA 0.037 4.357 4.320 0.000 0.000 0.204 19 K C 1.057 177.656 176.600 -0.002 0.000 1.024 19 K CA -0.021 56.264 56.287 -0.003 0.000 1.157 19 K CB -0.096 32.400 32.500 -0.007 0.000 0.899 19 K HN 0.293 nan 8.250 nan 0.000 0.501 20 V N -0.204 119.711 119.914 0.001 0.000 2.506 20 V HA 0.095 4.215 4.120 0.000 0.000 0.313 20 V C -0.116 175.981 176.094 0.005 0.000 1.716 20 V CA 0.007 62.309 62.300 0.003 0.000 1.690 20 V CB -1.553 30.274 31.823 0.007 0.000 1.389 20 V HN 0.125 nan 8.190 nan 0.000 0.483 21 L N 1.780 123.004 121.223 0.003 0.000 2.322 21 L HA 0.605 4.945 4.340 0.000 0.000 0.281 21 L C -0.595 176.278 176.870 0.004 0.000 1.014 21 L CA -1.402 53.441 54.840 0.004 0.000 0.815 21 L CB 1.453 43.514 42.059 0.003 0.000 1.247 21 L HN 0.137 nan 8.230 nan 0.000 0.421 22 P HA 0.096 nan 4.420 nan 0.000 0.215 22 P C 0.776 178.081 177.300 0.008 0.000 1.144 22 P CA 0.298 63.402 63.100 0.007 0.000 0.874 22 P CB 0.281 31.984 31.700 0.006 0.000 0.796 23 G N 0.646 109.452 108.800 0.010 0.000 2.794 23 G HA2 0.035 3.995 3.960 0.000 0.000 0.249 23 G HA3 0.035 3.995 3.960 0.000 0.000 0.249 23 G C 0.627 175.535 174.900 0.013 0.000 1.236 23 G CA -0.203 44.904 45.100 0.012 0.000 0.880 23 G HN 0.135 nan 8.290 nan 0.000 0.586 24 V N 0.898 120.821 119.914 0.015 0.000 3.596 24 V HA 0.127 4.247 4.120 0.000 0.000 0.289 24 V C 1.953 178.061 176.094 0.023 0.000 1.336 24 V CA 0.301 62.612 62.300 0.018 0.000 1.137 24 V CB -1.024 30.810 31.823 0.018 0.000 0.966 24 V HN 0.656 nan 8.190 nan 0.000 0.428 25 R N -0.013 120.503 120.500 0.026 0.000 1.451 25 R HA 0.353 4.693 4.340 0.000 0.000 0.066 25 R C 0.605 176.924 176.300 0.032 0.000 0.461 25 R CA 0.824 56.947 56.100 0.038 0.000 2.066 25 R CB -0.137 30.188 30.300 0.043 0.000 0.491 25 R HN 0.605 nan 8.270 nan 0.000 0.765 26 C N -3.150 116.172 119.300 0.036 0.000 3.271 26 C HA 0.330 4.790 4.460 0.000 0.000 0.353 26 C C -2.810 172.189 174.990 0.015 0.000 1.510 26 C CA -1.598 57.430 59.018 0.017 0.000 1.149 26 C CB 0.573 28.323 27.740 0.017 0.000 1.713 26 C HN 0.587 nan 8.230 nan 0.000 0.421 27 P HA 0.217 nan 4.420 nan 0.000 0.269 27 P C 0.216 177.526 177.300 0.017 0.000 1.252 27 P CA 1.601 64.643 63.100 -0.097 0.000 0.780 27 P CB -0.247 31.355 31.700 -0.162 0.000 0.829 28 Y N -0.246 120.070 120.300 0.027 0.000 2.728 28 Y HA -0.374 4.176 4.550 0.000 0.000 0.481 28 Y C 1.220 177.147 175.900 0.046 0.000 1.108 28 Y CA 0.668 58.787 58.100 0.032 0.000 2.921 28 Y CB -2.002 36.478 38.460 0.034 0.000 1.016 28 Y HN 0.280 nan 8.280 nan 0.000 0.580 29 C N 2.765 122.215 119.300 0.251 0.000 2.409 29 C HA 0.065 4.525 4.460 0.000 0.000 0.399 29 C C 2.003 177.089 174.990 0.161 0.000 1.505 29 C CA 0.922 60.059 59.018 0.199 0.000 1.435 29 C CB -0.357 27.498 27.740 0.193 0.000 2.462 29 C HN 0.683 nan 8.230 nan 0.000 0.619 30 G N 2.092 110.967 108.800 0.126 0.000 2.598 30 G HA2 -0.099 3.861 3.960 0.000 0.000 0.215 30 G HA3 -0.099 3.861 3.960 0.000 0.000 0.215 30 G C 0.445 175.386 174.900 0.068 0.000 1.131 30 G CA -0.114 45.028 45.100 0.069 0.000 0.785 30 G HN 0.833 nan 8.290 nan 0.000 0.539 31 Y N 1.389 121.706 120.300 0.029 0.000 2.802 31 Y HA 0.059 4.609 4.550 0.000 0.000 0.333 31 Y C 1.131 177.027 175.900 -0.007 0.000 1.244 31 Y CA 0.428 58.536 58.100 0.014 0.000 1.558 31 Y CB 0.602 39.099 38.460 0.061 0.000 1.233 31 Y HN 0.044 nan 8.280 nan 0.000 0.547 32 K N 5.901 126.411 120.400 0.184 0.000 2.681 32 K HA 0.182 4.502 4.320 0.000 0.000 0.211 32 K C 0.213 176.896 176.600 0.138 0.000 1.075 32 K CA -0.063 56.293 56.287 0.114 0.000 1.141 32 K CB 0.586 33.105 32.500 0.033 0.000 0.896 32 K HN 0.611 nan 8.250 nan 0.000 0.470 33 I N 1.189 121.905 120.570 0.244 0.000 3.783 33 I HA 0.060 4.230 4.170 0.000 0.000 0.310 33 I C 1.043 177.095 176.117 -0.107 0.000 1.274 33 I CA -0.290 61.080 61.300 0.115 0.000 1.294 33 I CB -0.251 37.831 38.000 0.136 0.000 1.051 33 I HN 0.384 nan 8.210 nan 0.000 0.435 34 I N 3.347 123.815 120.570 -0.169 0.000 3.229 34 I HA -0.251 3.919 4.170 0.000 0.000 0.341 34 I C -0.730 175.286 176.117 -0.169 0.000 1.181 34 I CA 0.996 62.120 61.300 -0.294 0.000 1.491 34 I CB 0.132 38.068 38.000 -0.107 0.000 1.281 34 I HN 0.041 nan 8.210 nan 0.000 0.524 35 F N 5.173 125.115 119.950 -0.014 0.000 2.668 35 F HA 0.553 5.080 4.527 0.000 0.000 0.309 35 F C -0.498 175.285 175.800 -0.028 0.000 1.117 35 F CA -1.533 56.459 58.000 -0.014 0.000 0.951 35 F CB 0.475 39.471 39.000 -0.008 0.000 1.323 35 F HN 0.352 nan 8.300 nan 0.000 0.451 36 M N 1.452 121.202 119.600 0.250 0.000 2.162 36 M HA 0.414 4.894 4.480 0.000 0.000 0.273 36 M C -0.366 176.010 176.300 0.127 0.000 1.189 36 M CA 0.210 55.590 55.300 0.134 0.000 1.132 36 M CB 0.646 33.288 32.600 0.069 0.000 1.358 36 M HN 0.643 nan 8.290 nan 0.000 0.430 37 V N 0.039 119.995 119.914 0.070 0.000 3.232 37 V HA 0.402 4.522 4.120 0.000 0.000 0.303 37 V C -0.904 175.205 176.094 0.025 0.000 1.311 37 V CA -1.027 61.303 62.300 0.049 0.000 1.061 37 V CB 2.196 34.058 31.823 0.066 0.000 1.085 37 V HN 0.887 nan 8.190 nan 0.000 0.447 38 R N 2.666 123.176 120.500 0.017 0.000 2.481 38 R HA -0.042 4.298 4.340 0.000 0.000 0.291 38 R C -0.053 176.255 176.300 0.014 0.000 0.934 38 R CA 0.372 56.479 56.100 0.011 0.000 1.116 38 R CB 0.141 30.447 30.300 0.011 0.000 0.895 38 R HN 0.646 nan 8.270 nan 0.000 0.410 39 K N 6.760 127.166 120.400 0.009 0.000 2.378 39 K HA 0.114 4.434 4.320 0.000 0.000 0.288 39 K C -1.852 174.753 176.600 0.009 0.000 1.057 39 K CA -1.598 54.694 56.287 0.009 0.000 0.971 39 K CB 0.728 33.232 32.500 0.006 0.000 0.975 39 K HN 0.470 nan 8.250 nan 0.000 0.475 40 P HA -0.024 nan 4.420 nan 0.000 0.252 40 P C -1.149 176.155 177.300 0.006 0.000 1.635 40 P CA 0.157 63.263 63.100 0.009 0.000 1.206 40 P CB -0.000 31.706 31.700 0.010 0.000 1.911 41 T N 1.938 116.495 114.554 0.005 0.000 2.901 41 T HA 0.339 4.689 4.350 0.000 0.000 0.293 41 T C -0.022 174.680 174.700 0.003 0.000 1.084 41 T CA -0.776 61.327 62.100 0.004 0.000 1.008 41 T CB 1.380 70.250 68.868 0.003 0.000 1.170 41 T HN 0.059 nan 8.240 nan 0.000 0.509 42 I N 2.412 122.984 120.570 0.002 0.000 2.471 42 I HA 0.173 4.343 4.170 0.000 0.000 0.294 42 I C -0.207 175.910 176.117 0.001 0.000 1.123 42 I CA -0.182 61.119 61.300 0.001 0.000 1.336 42 I CB -0.697 37.304 38.000 0.001 0.000 1.430 42 I HN 0.369 nan 8.210 nan 0.000 0.533 43 K N 8.651 129.051 120.400 0.001 0.000 2.299 43 K HA 0.414 4.734 4.320 0.000 0.000 0.268 43 K C -0.707 175.893 176.600 -0.000 0.000 1.075 43 K CA -0.455 55.832 56.287 -0.000 0.000 0.936 43 K CB 0.914 33.414 32.500 -0.000 0.000 1.228 43 K HN 0.561 nan 8.250 nan 0.000 0.454 44 I N 3.544 124.114 120.570 -0.001 0.000 2.337 44 I HA 0.136 4.306 4.170 0.000 0.000 0.291 44 I C -0.122 175.994 176.117 -0.001 0.000 1.046 44 I CA -0.852 60.447 61.300 -0.001 0.000 1.324 44 I CB 0.951 38.950 38.000 -0.001 0.000 1.409 44 I HN 0.112 nan 8.210 nan 0.000 0.494 45 V N 7.032 126.945 119.914 -0.001 0.000 2.448 45 V HA 0.261 4.381 4.120 0.000 0.000 0.295 45 V C 0.104 176.197 176.094 -0.001 0.000 1.025 45 V CA -1.030 61.270 62.300 -0.001 0.000 0.859 45 V CB 1.755 33.577 31.823 -0.002 0.000 0.988 45 V HN 0.650 nan 8.190 nan 0.000 0.431 46 K N 3.620 124.019 120.400 -0.001 0.000 2.349 46 K HA 0.407 4.727 4.320 0.000 0.000 0.288 46 K C 0.135 176.735 176.600 -0.001 0.000 1.058 46 K CA -0.069 56.218 56.287 -0.001 0.000 0.953 46 K CB 0.945 33.444 32.500 -0.001 0.000 0.997 46 K HN 0.668 nan 8.250 nan 0.000 0.477 47 A N 6.756 129.576 122.820 -0.001 0.000 3.026 47 A HA 0.224 4.544 4.320 0.000 0.000 0.272 47 A C 0.311 177.894 177.584 -0.001 0.000 1.782 47 A CA -0.597 51.440 52.037 -0.001 0.000 1.451 47 A CB -0.618 18.382 19.000 -0.001 0.000 1.081 47 A HN 0.681 nan 8.150 nan 0.000 0.611 48 I N 0.000 120.569 120.570 -0.001 0.000 2.984 48 I HA 0.000 4.170 4.170 0.000 0.000 0.288 48 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 48 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 48 I HN 0.000 nan 8.210 nan 0.000 0.494