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 1n0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMSTKNFRV SDGDWICPDK KCGNVNFARR TSCDRCGREK TTGPI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N 1.051 116.756 115.700 0.009 0.000 2.603 2 S HA 0.058 4.532 4.470 0.006 0.000 0.268 2 S C -0.150 174.454 174.600 0.007 0.000 1.317 2 S CA -0.567 57.637 58.200 0.007 0.000 1.012 2 S CB 0.819 64.022 63.200 0.005 0.000 0.926 2 S HN -0.087 8.229 8.310 0.009 0.000 0.539 3 M N 1.530 121.132 119.600 0.004 0.000 3.865 3 M HA -0.190 4.290 4.480 -0.000 0.000 0.160 3 M C -1.273 175.028 176.300 0.002 0.000 1.498 3 M CA 0.017 55.318 55.300 0.002 0.000 1.040 3 M CB -0.066 32.536 32.600 0.003 0.000 1.331 3 M HN 0.256 8.548 8.290 0.003 0.000 0.362 4 S N 4.498 120.197 115.700 -0.001 0.000 2.519 4 S HA -0.074 4.397 4.470 0.001 0.000 0.310 4 S C -0.502 174.091 174.600 -0.012 0.000 1.201 4 S CA 0.716 58.914 58.200 -0.003 0.000 1.179 4 S CB -0.067 63.131 63.200 -0.004 0.000 1.104 4 S HN 0.352 8.661 8.310 -0.002 0.000 0.527 5 T N 5.435 119.981 114.554 -0.014 0.000 2.824 5 T HA 0.172 4.499 4.350 -0.039 0.000 0.282 5 T C 0.113 174.778 174.700 -0.058 0.000 0.993 5 T CA -0.743 61.336 62.100 -0.036 0.000 0.967 5 T CB 1.571 70.420 68.868 -0.032 0.000 0.960 5 T HN -0.106 8.131 8.240 -0.004 0.000 0.441 6 K N 4.137 124.486 120.400 -0.085 0.000 2.228 6 K HA -0.102 4.169 4.320 -0.082 0.000 0.202 6 K C 0.004 176.456 176.600 -0.248 0.000 1.051 6 K CA 1.213 57.430 56.287 -0.117 0.000 0.960 6 K CB 0.607 33.049 32.500 -0.096 0.000 0.743 6 K HN 0.416 8.620 8.250 -0.076 0.000 0.458 7 N N -1.104 117.423 118.700 -0.289 0.000 2.458 7 N HA 0.016 4.201 4.740 -0.924 0.000 0.271 7 N C -1.400 173.852 175.510 -0.430 0.000 1.210 7 N CA -0.263 52.461 53.050 -0.543 0.000 0.978 7 N CB 0.940 39.225 38.487 -0.336 0.000 1.206 7 N HN -0.664 7.586 8.380 -0.189 0.017 0.536 8 F N -1.405 118.556 119.950 0.018 0.000 2.213 8 F HA 0.084 4.619 4.527 0.013 0.000 0.297 8 F C 1.461 177.266 175.800 0.008 0.000 1.094 8 F CA -1.045 56.965 58.000 0.016 0.000 1.121 8 F CB 0.399 39.413 39.000 0.024 0.000 1.622 8 F HN 0.045 7.585 8.300 -1.266 0.000 0.521 9 R N 0.405 121.048 120.500 0.239 0.000 4.031 9 R HA 0.091 4.481 4.340 0.083 0.000 0.269 9 R C -1.372 174.995 176.300 0.112 0.000 1.668 9 R CA -0.480 55.690 56.100 0.118 0.000 1.432 9 R CB -2.067 28.276 30.300 0.071 0.000 1.374 9 R HN 0.378 8.819 8.270 0.285 0.000 0.681 10 V N -0.954 119.059 119.914 0.165 0.000 3.242 10 V HA 0.165 4.332 4.120 0.078 0.000 0.298 10 V C -2.253 173.929 176.094 0.147 0.000 1.352 10 V CA -1.968 60.420 62.300 0.147 0.000 1.052 10 V CB 3.149 35.076 31.823 0.173 0.000 1.101 10 V HN -0.617 7.597 8.190 0.191 0.090 0.446 11 S N 2.543 118.307 115.700 0.107 0.000 2.590 11 S HA 0.252 4.762 4.470 0.066 0.000 0.282 11 S C -0.271 174.399 174.600 0.117 0.000 1.136 11 S CA -0.688 57.562 58.200 0.083 0.000 1.030 11 S CB 1.263 64.489 63.200 0.043 0.000 1.195 11 S HN 0.498 9.271 8.310 0.087 -0.411 0.506 12 D N -0.318 120.131 120.400 0.082 0.000 2.091 12 D HA -0.156 4.548 4.640 0.107 0.000 0.199 12 D C 1.838 178.202 176.300 0.106 0.000 0.980 12 D CA 2.320 56.373 54.000 0.089 0.000 0.831 12 D CB 0.028 40.860 40.800 0.052 0.000 0.987 12 D HN 0.228 8.632 8.370 0.056 0.000 0.460 13 G N -0.800 108.053 108.800 0.088 0.000 2.395 13 G HA2 -0.189 3.826 3.960 0.092 0.000 0.214 13 G HA3 -0.189 3.815 3.960 0.073 0.000 0.214 13 G C -0.590 174.410 174.900 0.167 0.000 1.177 13 G CA -0.009 45.151 45.100 0.099 0.000 0.794 13 G HN -0.210 8.120 8.290 0.067 0.000 0.532 14 D N -0.966 119.518 120.400 0.140 0.000 2.382 14 D HA -0.073 4.701 4.640 0.222 0.000 0.245 14 D C -0.750 175.701 176.300 0.252 0.000 1.120 14 D CA -0.385 53.711 54.000 0.160 0.000 0.890 14 D CB 0.049 40.864 40.800 0.026 0.000 1.201 14 D HN -0.422 8.003 8.370 0.091 0.000 0.433 15 W N -3.484 117.823 121.300 0.012 0.000 3.017 15 W HA 0.296 4.955 4.660 -0.001 0.000 0.341 15 W C -2.884 173.608 176.519 -0.046 0.000 1.180 15 W CA -2.098 55.239 57.345 -0.013 0.000 1.097 15 W CB 1.923 31.372 29.460 -0.017 0.000 1.468 15 W HN -0.107 8.122 8.180 0.082 0.000 0.584 16 I N -6.650 113.893 120.570 -0.045 0.000 2.846 16 I HA 0.916 5.223 4.170 -0.461 -0.414 0.307 16 I C -0.674 175.374 176.117 -0.114 0.000 1.053 16 I CA -3.081 58.061 61.300 -0.262 0.000 1.050 16 I CB 2.789 40.661 38.000 -0.212 0.000 1.239 16 I HN 0.009 8.297 8.210 0.131 0.000 0.439 17 C N 3.009 122.174 119.300 -0.224 0.000 2.494 17 C HA -0.112 4.412 4.460 0.107 0.000 0.399 17 C C 0.715 175.776 174.990 0.118 0.000 1.388 17 C CA 1.567 60.584 59.018 -0.002 0.000 1.657 17 C CB -0.541 27.165 27.740 -0.057 0.000 2.585 17 C HN -0.025 8.019 8.230 -0.310 0.000 0.601 18 P HA -0.200 4.272 4.420 0.086 0.000 0.222 18 P C -1.142 176.179 177.300 0.035 0.000 1.147 18 P CA 1.515 64.678 63.100 0.105 0.000 0.790 18 P CB 0.159 31.917 31.700 0.095 0.000 0.780 19 D N -3.266 117.151 120.400 0.030 0.000 2.181 19 D HA 0.123 4.768 4.640 0.008 0.000 0.248 19 D C 0.548 176.842 176.300 -0.010 0.000 1.020 19 D CA -1.531 52.475 54.000 0.009 0.000 0.891 19 D CB 2.466 43.274 40.800 0.013 0.000 1.187 19 D HN 0.011 8.361 8.370 0.046 0.048 0.443 20 K N 1.520 121.915 120.400 -0.009 0.000 2.426 20 K HA -0.059 4.244 4.320 -0.028 0.000 0.193 20 K C 1.210 177.805 176.600 -0.010 0.000 1.028 20 K CA 0.897 57.176 56.287 -0.012 0.000 1.047 20 K CB -0.098 32.403 32.500 0.002 0.000 0.821 20 K HN 0.346 8.596 8.250 -0.001 0.000 0.513 21 K N -1.110 119.286 120.400 -0.007 0.000 2.057 21 K HA -0.235 4.083 4.320 -0.004 0.000 0.206 21 K C 0.728 177.319 176.600 -0.015 0.000 1.050 21 K CA 2.188 58.471 56.287 -0.007 0.000 0.935 21 K CB -0.097 32.401 32.500 -0.004 0.000 0.715 21 K HN -0.394 7.982 8.250 -0.004 -0.129 0.439 22 C N -2.701 116.586 119.300 -0.022 0.000 3.593 22 C HA 0.206 4.647 4.460 -0.032 0.000 0.284 22 C C 1.063 176.022 174.990 -0.051 0.000 1.414 22 C CA -0.007 58.990 59.018 -0.036 0.000 1.674 22 C CB 0.889 28.605 27.740 -0.040 0.000 2.104 22 C HN -0.468 7.751 8.230 -0.019 0.000 0.604 23 G N 2.758 111.516 108.800 -0.069 0.000 2.198 23 G HA2 -0.468 3.424 3.960 -0.113 0.000 0.257 23 G HA3 -0.468 3.451 3.960 -0.068 0.000 0.257 23 G C -1.230 173.601 174.900 -0.115 0.000 1.042 23 G CA 0.425 45.470 45.100 -0.092 0.000 0.791 23 G HN -0.020 8.231 8.290 -0.065 0.000 0.502 24 N N -0.599 118.015 118.700 -0.143 0.000 2.458 24 N HA -0.182 4.487 4.740 -0.118 0.000 0.258 24 N C 0.075 175.444 175.510 -0.234 0.000 1.219 24 N CA 0.174 53.126 53.050 -0.164 0.000 0.902 24 N CB 1.108 39.494 38.487 -0.168 0.000 1.076 24 N HN -0.749 7.524 8.380 -0.135 0.026 0.455 25 V N 0.220 120.025 119.914 -0.182 0.000 2.381 25 V HA -0.021 4.074 4.120 -0.232 -0.115 0.257 25 V C -0.717 175.224 176.094 -0.255 0.000 1.057 25 V CA -0.866 61.314 62.300 -0.200 0.000 1.013 25 V CB -1.530 30.226 31.823 -0.113 0.000 1.069 25 V HN 0.076 8.188 8.190 -0.130 0.000 0.484 26 N N 6.964 125.391 118.700 -0.455 0.000 2.467 26 N HA -0.017 4.667 4.740 -0.301 -0.125 0.262 26 N C 0.158 175.554 175.510 -0.189 0.000 1.234 26 N CA 0.482 53.255 53.050 -0.462 0.000 0.952 26 N CB 0.887 38.720 38.487 -1.090 0.000 1.158 26 N HN -0.091 7.931 8.380 -0.598 0.000 0.463 27 F N 5.088 124.944 119.950 -0.157 0.000 2.007 27 F HA -0.457 4.042 4.527 -0.046 0.000 0.298 27 F C -0.667 175.144 175.800 0.018 0.000 1.197 27 F CA 3.929 61.902 58.000 -0.044 0.000 1.195 27 F CB 0.489 39.487 39.000 -0.003 0.000 0.951 27 F HN 0.534 9.305 8.300 0.118 -0.400 0.512 28 A N -5.906 117.186 122.820 0.454 0.000 3.447 28 A HA 0.023 4.564 4.320 0.368 0.000 0.160 28 A C -0.833 177.042 177.584 0.484 0.000 1.326 28 A CA 0.171 52.431 52.037 0.371 0.000 1.399 28 A CB -0.161 18.908 19.000 0.115 0.000 1.167 28 A HN -0.203 8.386 8.150 0.732 0.000 0.527 29 R N 0.054 120.868 120.500 0.523 0.000 4.902 29 R HA -0.070 4.411 4.340 0.234 0.000 0.201 29 R C -0.993 175.458 176.300 0.252 0.000 2.020 29 R CA -0.054 56.229 56.100 0.305 0.000 1.674 29 R CB -1.485 28.945 30.300 0.217 0.000 1.349 29 R HN 0.238 8.980 8.270 0.786 0.000 0.813 30 R N 1.780 122.517 120.500 0.394 0.000 2.288 30 R HA 0.259 4.725 4.340 0.210 0.000 0.326 30 R C -0.538 175.992 176.300 0.382 0.000 0.959 30 R CA -1.568 54.761 56.100 0.382 0.000 0.834 30 R CB 1.026 31.601 30.300 0.457 0.000 1.157 30 R HN -0.011 8.479 8.270 0.537 0.101 0.470 31 T N 1.314 115.983 114.554 0.193 0.000 3.100 31 T HA -0.060 4.304 4.350 0.025 0.000 0.253 31 T C -0.373 174.421 174.700 0.156 0.000 1.118 31 T CA 0.890 63.051 62.100 0.102 0.000 1.058 31 T CB 0.373 69.263 68.868 0.037 0.000 0.953 31 T HN 0.437 8.761 8.240 0.140 0.000 0.515 32 S N -0.413 115.429 115.700 0.237 0.000 2.564 32 S HA 0.338 5.093 4.470 0.252 -0.133 0.274 32 S C -0.635 174.108 174.600 0.239 0.000 1.124 32 S CA -1.259 57.076 58.200 0.225 0.000 0.869 32 S CB 3.043 66.308 63.200 0.108 0.000 1.105 32 S HN -0.686 7.710 8.310 0.235 0.055 0.472 33 C N 2.808 122.211 119.300 0.172 0.000 2.692 33 C HA -0.191 4.169 4.460 -0.167 0.000 0.409 33 C C 0.558 175.530 174.990 -0.030 0.000 1.284 33 C CA 1.609 60.619 59.018 -0.012 0.000 1.909 33 C CB 1.474 29.198 27.740 -0.027 0.000 2.713 33 C HN 0.530 8.824 8.230 0.197 0.054 0.649 34 D N 4.669 125.013 120.400 -0.094 0.000 2.333 34 D HA -0.054 4.568 4.640 -0.030 0.000 0.208 34 D C 0.606 176.878 176.300 -0.048 0.000 0.984 34 D CA 2.545 56.511 54.000 -0.057 0.000 0.873 34 D CB 0.127 40.890 40.800 -0.062 0.000 0.935 34 D HN 0.359 8.620 8.370 -0.181 0.000 0.521 35 R N -1.936 118.527 120.500 -0.060 0.000 2.102 35 R HA 0.092 4.411 4.340 -0.035 0.000 0.208 35 R C 1.072 177.356 176.300 -0.027 0.000 1.131 35 R CA 1.451 57.525 56.100 -0.044 0.000 1.054 35 R CB 1.451 31.718 30.300 -0.054 0.000 0.954 35 R HN -0.366 7.812 8.270 -0.086 0.041 0.465 36 C N -1.665 117.620 119.300 -0.025 0.000 2.518 36 C HA -0.035 4.421 4.460 -0.007 0.000 0.279 36 C C 0.354 175.348 174.990 0.006 0.000 1.279 36 C CA 1.681 60.696 59.018 -0.006 0.000 1.703 36 C CB 0.649 28.391 27.740 0.004 0.000 2.072 36 C HN -0.283 7.923 8.230 -0.040 0.000 0.487 37 G N -2.677 106.134 108.800 0.017 0.000 2.141 37 G HA2 -0.394 3.721 3.960 0.038 0.000 0.231 37 G HA3 -0.394 3.579 3.960 0.021 0.000 0.231 37 G C -0.851 174.080 174.900 0.051 0.000 0.984 37 G CA -0.047 45.073 45.100 0.032 0.000 0.660 37 G HN -0.024 8.180 8.290 0.012 0.092 0.525 38 R N -0.800 119.739 120.500 0.065 0.000 2.490 38 R HA 0.020 4.394 4.340 0.057 0.000 0.278 38 R C -0.302 176.076 176.300 0.130 0.000 1.069 38 R CA -1.165 54.983 56.100 0.079 0.000 1.080 38 R CB 0.794 31.136 30.300 0.071 0.000 1.030 38 R HN -0.160 8.095 8.270 0.055 0.048 0.491 39 E N 3.000 123.255 120.200 0.091 0.000 2.392 39 E HA -0.020 4.597 4.350 0.095 -0.210 0.264 39 E C 0.658 177.299 176.600 0.069 0.000 1.024 39 E CA -0.296 56.150 56.400 0.076 0.000 0.903 39 E CB 0.232 29.947 29.700 0.024 0.000 0.963 39 E HN 0.189 8.587 8.360 0.062 0.000 0.432 40 K N 5.005 125.392 120.400 -0.022 0.000 2.366 40 K HA -0.233 3.807 4.320 -0.468 0.000 0.279 40 K C -1.015 175.428 176.600 -0.261 0.000 1.098 40 K CA 1.458 57.523 56.287 -0.370 0.000 1.087 40 K CB -0.614 31.480 32.500 -0.677 0.000 0.901 40 K HN 0.398 8.536 8.250 0.008 0.117 0.463 41 T N 5.123 119.570 114.554 -0.179 0.000 2.907 41 T HA 0.383 4.660 4.350 -0.120 0.000 0.290 41 T C 0.065 174.707 174.700 -0.097 0.000 1.066 41 T CA -2.393 59.643 62.100 -0.107 0.000 1.012 41 T CB 2.315 71.161 68.868 -0.036 0.000 1.184 41 T HN -0.359 7.802 8.240 -0.131 0.000 0.522 42 T N 0.085 114.600 114.554 -0.065 0.000 2.639 42 T HA -0.190 4.128 4.350 -0.054 0.000 0.261 42 T C 0.980 175.672 174.700 -0.014 0.000 1.053 42 T CA 0.919 62.995 62.100 -0.041 0.000 1.158 42 T CB -0.192 68.661 68.868 -0.026 0.000 0.863 42 T HN 0.158 8.363 8.240 -0.058 0.000 0.413 43 G N 1.951 110.749 108.800 -0.005 0.000 2.777 43 G HA2 -0.166 3.799 3.960 0.008 0.000 0.686 43 G HA3 -0.166 3.950 3.960 0.010 -0.150 0.686 43 G C -2.458 172.449 174.900 0.012 0.000 1.177 43 G CA -0.859 44.245 45.100 0.007 0.000 0.775 43 G HN -0.396 7.889 8.290 -0.009 0.000 0.613 44 P HA 0.242 4.674 4.420 0.019 0.000 0.289 44 P C -0.197 177.118 177.300 0.025 0.000 1.299 44 P CA -1.207 61.904 63.100 0.018 0.000 0.766 44 P CB 0.560 32.269 31.700 0.015 0.000 1.226 45 I N 0.000 120.587 120.570 0.029 0.000 2.984 45 I HA 0.000 4.198 4.170 0.047 0.000 0.288 45 I CA 0.000 61.322 61.300 0.038 0.000 1.566 45 I CB 0.000 38.024 38.000 0.040 0.000 1.214 45 I HN 0.000 8.225 8.210 0.026 0.000 0.494