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 1vs8_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 1.722 122.119 120.400 -0.005 0.000 2.476 2 K HA 0.472 4.792 4.320 0.000 0.000 0.196 2 K C 0.447 177.045 176.600 -0.003 0.000 1.025 2 K CA 0.288 56.573 56.287 -0.003 0.000 1.138 2 K CB -0.327 32.172 32.500 -0.001 0.000 0.860 2 K HN 0.316 nan 8.250 nan 0.000 0.515 3 V N -0.100 119.812 119.914 -0.004 0.000 3.912 3 V HA -0.418 3.702 4.120 0.000 0.000 0.553 3 V C 1.206 177.298 176.094 -0.003 0.000 0.768 3 V CA 1.576 63.874 62.300 -0.004 0.000 2.131 3 V CB -0.560 31.260 31.823 -0.004 0.000 2.490 3 V HN 0.523 nan 8.190 nan 0.000 0.525 4 R N -1.581 118.918 120.500 -0.003 0.000 3.062 4 R HA 0.534 4.873 4.340 0.000 0.000 0.161 4 R C 1.514 177.813 176.300 -0.002 0.000 0.778 4 R CA 0.933 57.032 56.100 -0.002 0.000 1.168 4 R CB 0.336 30.635 30.300 -0.002 0.000 1.618 4 R HN 0.974 nan 8.270 nan 0.000 0.566 5 A N 0.167 122.986 122.820 -0.002 0.000 2.353 5 A HA 0.411 4.731 4.320 0.000 0.000 0.218 5 A C 0.192 177.775 177.584 -0.002 0.000 1.760 5 A CA 0.764 52.800 52.037 -0.002 0.000 0.638 5 A CB 0.003 19.002 19.000 -0.002 0.000 1.280 5 A HN 0.173 nan 8.150 nan 0.000 0.511 6 S N -1.798 113.901 115.700 -0.002 0.000 2.596 6 S HA 0.384 4.854 4.470 0.000 0.000 0.305 6 S C -1.224 173.374 174.600 -0.003 0.000 1.086 6 S CA 0.044 58.242 58.200 -0.002 0.000 0.909 6 S CB 1.159 64.358 63.200 -0.002 0.000 1.106 6 S HN 1.578 nan 8.310 nan 0.000 0.450 7 V N 2.168 122.080 119.914 -0.003 0.000 2.666 7 V HA 0.645 4.765 4.120 0.000 0.000 0.306 7 V C 0.106 176.198 176.094 -0.004 0.000 1.156 7 V CA -0.213 62.085 62.300 -0.004 0.000 1.274 7 V CB -0.925 30.894 31.823 -0.006 0.000 1.536 7 V HN 1.048 nan 8.190 nan 0.000 0.640 8 K N 1.326 121.724 120.400 -0.003 0.000 2.376 8 K HA -0.220 4.100 4.320 0.000 0.000 0.463 8 K C 0.774 177.373 176.600 -0.002 0.000 1.822 8 K CA 1.337 57.623 56.287 -0.002 0.000 0.723 8 K CB -1.102 31.397 32.500 -0.003 0.000 1.223 8 K HN 0.585 nan 8.250 nan 0.000 0.631 9 K N -0.248 120.151 120.400 -0.001 0.000 2.400 9 K HA 0.126 4.446 4.320 0.000 0.000 0.155 9 K C 0.295 176.895 176.600 0.000 0.000 1.954 9 K CA 0.506 56.793 56.287 -0.000 0.000 1.203 9 K CB -0.064 32.437 32.500 0.001 0.000 2.000 9 K HN 0.417 nan 8.250 nan 0.000 0.532 10 L N 1.749 122.972 121.223 0.000 0.000 6.998 10 L HA -0.338 4.002 4.340 0.000 0.000 0.153 10 L C 0.148 177.021 176.870 0.004 0.000 1.261 10 L CA 1.870 56.711 54.840 0.001 0.000 1.569 10 L CB -1.856 40.203 42.059 -0.001 0.000 2.621 10 L HN 0.641 nan 8.230 nan 0.000 1.065 11 C N -1.266 118.038 119.300 0.006 0.000 1.470 11 C HA -0.101 4.359 4.460 0.000 0.000 0.220 11 C C 1.703 176.699 174.990 0.009 0.000 0.693 11 C CA -0.024 59.001 59.018 0.011 0.000 3.299 11 C CB -1.178 26.570 27.740 0.014 0.000 1.904 11 C HN 0.771 nan 8.230 nan 0.000 0.274 12 R N 3.138 123.644 120.500 0.010 0.000 2.091 12 R HA -0.161 4.179 4.340 0.000 0.000 0.238 12 R C 1.352 177.657 176.300 0.008 0.000 1.136 12 R CA 2.384 58.489 56.100 0.008 0.000 0.959 12 R CB -0.438 29.866 30.300 0.008 0.000 0.856 12 R HN 1.044 nan 8.270 nan 0.000 0.437 13 N N -0.783 117.923 118.700 0.010 0.000 2.380 13 N HA 0.063 4.803 4.740 0.000 0.000 0.255 13 N C 0.138 175.655 175.510 0.011 0.000 1.158 13 N CA -0.311 52.745 53.050 0.010 0.000 0.878 13 N CB -0.117 38.375 38.487 0.009 0.000 1.138 13 N HN -0.017 nan 8.380 nan 0.000 0.509 14 C N 0.786 120.093 119.300 0.011 0.000 2.769 14 C HA 0.213 4.673 4.460 0.000 0.000 0.296 14 C C 0.747 175.743 174.990 0.009 0.000 1.538 14 C CA -0.517 58.508 59.018 0.012 0.000 2.178 14 C CB 0.152 27.898 27.740 0.010 0.000 2.077 14 C HN 0.524 nan 8.230 nan 0.000 0.648 15 K N 0.932 121.337 120.400 0.009 0.000 2.336 15 K HA 0.106 4.426 4.320 0.000 0.000 0.262 15 K C 0.811 177.414 176.600 0.005 0.000 0.992 15 K CA -0.009 56.282 56.287 0.007 0.000 0.927 15 K CB 0.272 32.776 32.500 0.007 0.000 0.956 15 K HN 0.621 nan 8.250 nan 0.000 0.495 16 I N 2.400 122.973 120.570 0.005 0.000 3.241 16 I HA -0.214 3.956 4.170 0.000 0.000 0.280 16 I C 0.840 176.958 176.117 0.003 0.000 1.320 16 I CA 0.719 62.021 61.300 0.004 0.000 1.413 16 I CB 0.063 38.065 38.000 0.003 0.000 1.060 16 I HN 0.620 nan 8.210 nan 0.000 0.500 17 V N -0.044 119.872 119.914 0.003 0.000 1.328 17 V HA -0.389 3.731 4.120 0.000 0.000 0.046 17 V C 1.085 177.181 176.094 0.002 0.000 1.825 17 V CA 1.861 64.162 62.300 0.003 0.000 2.663 17 V CB -1.169 30.655 31.823 0.002 0.000 1.538 17 V HN 0.513 nan 8.190 nan 0.000 0.947 18 K N 0.342 120.744 120.400 0.002 0.000 2.382 18 K HA 0.468 4.788 4.320 0.000 0.000 0.275 18 K C 0.654 177.255 176.600 0.002 0.000 1.009 18 K CA 0.574 56.862 56.287 0.002 0.000 0.970 18 K CB 0.948 33.450 32.500 0.002 0.000 0.934 18 K HN 0.604 nan 8.250 nan 0.000 0.479 19 R N 1.552 122.053 120.500 0.002 0.000 4.835 19 R HA -0.085 4.255 4.340 0.000 0.000 0.241 19 R C -1.008 175.293 176.300 0.001 0.000 0.891 19 R CA -0.395 55.706 56.100 0.002 0.000 0.601 19 R CB -0.604 29.697 30.300 0.002 0.000 2.082 19 R HN 0.537 nan 8.270 nan 0.000 0.365 20 D N 0.922 121.322 120.400 0.001 0.000 3.179 20 D HA 0.311 4.951 4.640 0.000 0.000 0.267 20 D C -0.227 176.074 176.300 0.001 0.000 1.348 20 D CA 1.079 55.079 54.000 0.001 0.000 0.897 20 D CB 0.669 41.470 40.800 0.001 0.000 1.062 20 D HN 0.801 nan 8.370 nan 0.000 0.494 21 G N 0.412 109.213 108.800 0.001 0.000 2.462 21 G HA2 -0.173 3.787 3.960 0.000 0.000 0.283 21 G HA3 -0.173 3.787 3.960 0.000 0.000 0.283 21 G C -0.198 174.703 174.900 0.001 0.000 1.043 21 G CA -0.436 44.665 45.100 0.001 0.000 1.300 21 G HN 0.314 nan 8.290 nan 0.000 0.518 22 V N 2.880 122.795 119.914 0.001 0.000 2.357 22 V HA 0.474 4.594 4.120 0.000 0.000 0.281 22 V C 1.164 177.258 176.094 0.001 0.000 1.015 22 V CA -0.240 62.060 62.300 0.001 0.000 0.827 22 V CB 0.673 32.497 31.823 0.002 0.000 1.018 22 V HN 0.571 nan 8.190 nan 0.000 0.432 23 I N 2.532 123.103 120.570 0.001 0.000 4.229 23 I HA 0.440 4.610 4.170 0.000 0.000 0.228 23 I C 0.617 176.734 176.117 0.000 0.000 0.998 23 I CA -0.566 60.735 61.300 0.000 0.000 1.530 23 I CB -0.885 37.115 38.000 -0.001 0.000 1.406 23 I HN 0.507 nan 8.210 nan 0.000 0.449 24 R N 0.967 121.466 120.500 -0.001 0.000 2.032 24 R HA -0.052 4.288 4.340 0.000 0.000 0.322 24 R C -0.377 175.921 176.300 -0.003 0.000 1.173 24 R CA 0.659 56.757 56.100 -0.003 0.000 1.133 24 R CB -2.197 28.102 30.300 -0.002 0.000 3.148 24 R HN 0.486 nan 8.270 nan 0.000 0.502 25 V N 4.369 124.280 119.914 -0.005 0.000 2.999 25 V HA 0.364 4.484 4.120 0.000 0.000 0.307 25 V C 1.247 177.337 176.094 -0.007 0.000 1.084 25 V CA 1.168 63.465 62.300 -0.005 0.000 1.155 25 V CB 0.875 32.693 31.823 -0.008 0.000 0.975 25 V HN 0.786 nan 8.190 nan 0.000 0.490 26 I N 3.527 124.096 120.570 -0.002 0.000 2.540 26 I HA 0.222 4.392 4.170 0.000 0.000 0.280 26 I C -0.366 175.763 176.117 0.019 0.000 0.892 26 I CA 0.670 61.971 61.300 0.001 0.000 2.114 26 I CB 0.394 38.400 38.000 0.011 0.000 1.960 26 I HN 0.923 nan 8.210 nan 0.000 0.383 27 C N 2.356 121.673 119.300 0.029 0.000 3.440 27 C HA 0.083 4.543 4.460 0.000 0.000 0.365 27 C C 0.393 175.409 174.990 0.043 0.000 0.909 27 C CA 0.003 59.044 59.018 0.037 0.000 3.872 27 C CB -2.289 25.483 27.740 0.053 0.000 1.064 27 C HN 0.759 nan 8.230 nan 0.000 0.604 28 S N 2.441 118.158 115.700 0.029 0.000 2.589 28 S HA 0.439 4.909 4.470 0.000 0.000 0.256 28 S C 1.246 175.860 174.600 0.023 0.000 1.383 28 S CA 1.282 59.497 58.200 0.025 0.000 0.983 28 S CB 0.710 63.920 63.200 0.016 0.000 0.908 28 S HN 2.638 nan 8.310 nan 0.000 0.572 29 A N 1.004 123.833 122.820 0.015 0.000 2.800 29 A HA -0.124 4.196 4.320 0.000 0.000 0.292 29 A C -0.067 177.519 177.584 0.003 0.000 1.474 29 A CA 1.176 53.217 52.037 0.007 0.000 0.744 29 A CB -2.132 16.871 19.000 0.005 0.000 1.044 29 A HN 0.663 nan 8.150 nan 0.000 0.489 30 E N -1.093 119.112 120.200 0.008 0.000 2.914 30 E HA 0.475 4.825 4.350 0.000 0.000 0.246 30 E C -1.503 175.080 176.600 -0.028 0.000 1.146 30 E CA -1.862 54.531 56.400 -0.012 0.000 0.803 30 E CB 0.871 30.607 29.700 0.060 0.000 1.409 30 E HN 0.193 nan 8.360 nan 0.000 0.392 31 P HA -0.347 nan 4.420 nan 0.000 0.228 31 P C 1.033 178.314 177.300 -0.031 0.000 1.153 31 P CA 1.570 64.647 63.100 -0.039 0.000 0.897 31 P CB 0.471 32.139 31.700 -0.053 0.000 0.782 32 K N -2.599 117.765 120.400 -0.060 0.000 2.325 32 K HA 0.022 4.342 4.320 0.000 0.000 0.203 32 K C 0.366 177.030 176.600 0.107 0.000 1.128 32 K CA 0.400 56.684 56.287 -0.005 0.000 0.931 32 K CB -0.172 32.303 32.500 -0.042 0.000 1.125 32 K HN 0.122 nan 8.250 nan 0.000 0.487 33 H N 2.680 121.750 119.070 -0.000 0.000 2.886 33 H HA 0.106 4.662 4.556 -0.000 0.000 0.329 33 H C -0.182 175.146 175.328 -0.000 0.000 1.044 33 H CA 0.522 56.570 56.048 -0.000 0.000 1.456 33 H CB 0.370 30.132 29.762 -0.000 0.000 1.464 33 H HN 0.051 nan 8.280 nan 0.000 0.573 34 K N 1.813 122.281 120.400 0.113 0.000 2.792 34 K HA 0.090 4.410 4.320 0.000 0.000 0.264 34 K C -1.124 175.493 176.600 0.027 0.000 1.373 34 K CA -0.818 55.505 56.287 0.059 0.000 0.940 34 K CB 0.528 33.056 32.500 0.047 0.000 1.377 34 K HN 0.283 nan 8.250 nan 0.000 0.527 35 Q N 2.970 122.778 119.800 0.013 0.000 2.673 35 Q HA 0.188 4.528 4.340 0.000 0.000 0.224 35 Q C -0.149 175.852 176.000 0.002 0.000 1.226 35 Q CA -0.209 55.592 55.803 -0.002 0.000 1.019 35 Q CB 0.509 29.235 28.738 -0.020 0.000 1.312 35 Q HN 0.630 nan 8.270 nan 0.000 0.566 36 R N 0.333 120.837 120.500 0.005 0.000 2.769 36 R HA 0.332 4.672 4.340 0.000 0.000 0.117 36 R C 0.551 176.852 176.300 0.003 0.000 1.152 36 R CA -0.676 55.427 56.100 0.005 0.000 0.887 36 R CB -0.359 29.946 30.300 0.008 0.000 1.099 36 R HN 0.341 nan 8.270 nan 0.000 0.398 37 Q N -0.122 119.680 119.800 0.004 0.000 2.222 37 Q HA 0.644 4.984 4.340 0.000 0.000 0.211 37 Q C -0.225 175.776 176.000 0.003 0.000 1.013 37 Q CA -0.610 55.194 55.803 0.002 0.000 0.993 37 Q CB 1.133 29.873 28.738 0.002 0.000 1.151 37 Q HN 0.766 nan 8.270 nan 0.000 0.544 38 G N 0.000 108.801 108.800 0.002 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.101 45.100 0.002 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000