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 2bni_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKLE EILSKGHHIC NELARIKKLL GER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.301 176.300 0.002 0.000 0.893 1 R CA 0.000 56.101 56.100 0.002 0.000 0.921 1 R CB 0.000 30.301 30.300 0.001 0.000 0.687 2 M N 1.707 121.308 119.600 0.002 0.000 2.236 2 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 2 M C 2.086 178.387 176.300 0.003 0.000 1.070 2 M CA 1.915 57.216 55.300 0.002 0.000 1.137 2 M CB -0.147 32.454 32.600 0.002 0.000 1.378 2 M HN -0.015 nan 8.290 nan 0.000 0.426 3 K N -0.397 120.004 120.400 0.003 0.000 2.097 3 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 3 K C 2.001 178.602 176.600 0.003 0.000 1.049 3 K CA 2.035 58.324 56.287 0.003 0.000 0.933 3 K CB -0.593 31.909 32.500 0.002 0.000 0.717 3 K HN 0.734 nan 8.250 nan 0.000 0.442 4 Q N -0.442 119.360 119.800 0.003 0.000 2.084 4 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 4 Q C 2.185 178.187 176.000 0.003 0.000 0.978 4 Q CA 2.252 58.056 55.803 0.003 0.000 0.844 4 Q CB -0.228 28.511 28.738 0.002 0.000 0.898 4 Q HN 0.617 nan 8.270 nan 0.000 0.426 5 I N 0.356 120.928 120.570 0.003 0.000 2.286 5 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 5 I C 2.009 178.129 176.117 0.005 0.000 1.104 5 I CA 1.152 62.455 61.300 0.004 0.000 1.397 5 I CB -0.129 37.873 38.000 0.003 0.000 1.072 5 I HN 0.265 nan 8.210 nan 0.000 0.417 6 E N 0.705 120.908 120.200 0.005 0.000 2.077 6 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 6 E C 1.657 178.262 176.600 0.008 0.000 0.989 6 E CA 1.396 57.800 56.400 0.007 0.000 0.800 6 E CB -0.075 29.629 29.700 0.006 0.000 0.746 6 E HN 0.430 nan 8.360 nan 0.000 0.452 7 D N 0.434 120.838 120.400 0.007 0.000 2.144 7 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 7 D C 1.830 178.135 176.300 0.008 0.000 0.978 7 D CA 0.982 54.986 54.000 0.007 0.000 0.833 7 D CB -0.056 40.747 40.800 0.005 0.000 0.961 7 D HN -0.062 nan 8.370 nan 0.000 0.470 8 K N 0.613 121.017 120.400 0.007 0.000 2.097 8 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 8 K C 2.099 178.705 176.600 0.009 0.000 1.050 8 K CA 0.517 56.808 56.287 0.007 0.000 0.938 8 K CB -0.343 32.160 32.500 0.005 0.000 0.718 8 K HN 0.091 nan 8.250 nan 0.000 0.442 9 L N 0.403 121.631 121.223 0.009 0.000 2.083 9 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 9 L C 2.326 179.207 176.870 0.018 0.000 1.083 9 L CA 1.428 56.275 54.840 0.011 0.000 0.752 9 L CB -0.411 41.654 42.059 0.010 0.000 0.899 9 L HN 0.250 nan 8.230 nan 0.000 0.433 10 E N 0.518 120.730 120.200 0.019 0.000 2.072 10 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 10 E C 2.005 178.623 176.600 0.030 0.000 0.985 10 E CA 1.359 57.775 56.400 0.027 0.000 0.801 10 E CB 0.007 29.720 29.700 0.021 0.000 0.750 10 E HN 0.408 nan 8.360 nan 0.000 0.452 11 E N -0.090 120.122 120.200 0.021 0.000 2.051 11 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 11 E C 2.134 178.749 176.600 0.026 0.000 0.991 11 E CA 1.530 57.942 56.400 0.020 0.000 0.799 11 E CB -0.202 29.506 29.700 0.012 0.000 0.748 11 E HN 0.369 nan 8.360 nan 0.000 0.449 12 I N 1.096 121.678 120.570 0.020 0.000 2.179 12 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 12 I C 2.592 178.719 176.117 0.018 0.000 1.088 12 I CA 0.870 62.180 61.300 0.016 0.000 1.357 12 I CB -0.359 37.645 38.000 0.007 0.000 1.051 12 I HN 0.273 nan 8.210 nan 0.000 0.409 13 L N -1.457 119.781 121.223 0.024 0.000 2.201 13 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 13 L C 2.332 179.266 176.870 0.107 0.000 1.105 13 L CA 1.487 56.341 54.840 0.024 0.000 0.775 13 L CB -1.107 40.969 42.059 0.030 0.000 0.913 13 L HN -0.060 nan 8.230 nan 0.000 0.440 14 S N 0.042 115.812 115.700 0.116 0.000 2.353 14 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 14 S C 2.110 176.790 174.600 0.134 0.000 1.035 14 S CA 1.712 59.992 58.200 0.133 0.000 1.025 14 S CB -0.281 62.962 63.200 0.071 0.000 0.902 14 S HN 0.509 nan 8.310 nan 0.000 0.440 15 K N 0.536 120.989 120.400 0.089 0.000 2.097 15 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 15 K C 2.362 179.026 176.600 0.108 0.000 1.049 15 K CA 0.928 57.279 56.287 0.107 0.000 0.933 15 K CB -1.339 31.200 32.500 0.065 0.000 0.717 15 K HN 0.599 nan 8.250 nan 0.000 0.442 16 G N 0.246 109.069 108.800 0.038 0.000 2.418 16 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 16 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 16 G C 1.422 176.288 174.900 -0.057 0.000 1.158 16 G CA 0.907 45.982 45.100 -0.041 0.000 0.771 16 G HN 0.488 nan 8.290 nan 0.000 0.545 17 H N -0.346 118.752 119.070 0.047 0.000 2.353 17 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 17 H C 2.331 177.699 175.328 0.067 0.000 1.090 17 H CA 1.746 57.822 56.048 0.046 0.000 1.327 17 H CB -0.371 29.418 29.762 0.044 0.000 1.383 17 H HN 0.519 nan 8.280 nan 0.000 0.508 18 H N 0.755 119.892 119.070 0.112 0.000 2.319 18 H HA -0.081 4.475 4.556 0.000 0.000 0.299 18 H C 2.425 177.775 175.328 0.037 0.000 1.092 18 H CA 1.688 57.773 56.048 0.061 0.000 1.302 18 H CB -0.492 29.295 29.762 0.043 0.000 1.373 18 H HN 0.198 nan 8.280 nan 0.000 0.497 19 I N -0.613 119.904 120.570 -0.089 0.000 2.151 19 I HA -0.395 3.775 4.170 -0.000 0.000 0.243 19 I C 2.544 178.595 176.117 -0.110 0.000 1.080 19 I CA 1.323 62.541 61.300 -0.137 0.000 1.339 19 I CB -0.384 37.587 38.000 -0.049 0.000 1.039 19 I HN 0.420 nan 8.210 nan 0.000 0.409 20 C N 0.630 119.897 119.300 -0.055 0.000 2.429 20 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 20 C C 2.596 177.566 174.990 -0.033 0.000 1.262 20 C CA 0.798 59.795 59.018 -0.034 0.000 1.733 20 C CB -1.457 26.280 27.740 -0.005 0.000 2.010 20 C HN 0.553 nan 8.230 nan 0.000 0.483 21 N N 1.017 119.700 118.700 -0.029 0.000 2.149 21 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 21 N C 1.689 177.150 175.510 -0.081 0.000 1.019 21 N CA 1.154 54.185 53.050 -0.032 0.000 0.857 21 N CB -0.486 38.004 38.487 0.006 0.000 0.997 21 N HN 0.570 nan 8.380 nan 0.000 0.426 22 E N 0.814 120.912 120.200 -0.169 0.000 2.072 22 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 22 E C 2.245 178.793 176.600 -0.086 0.000 0.985 22 E CA 0.402 56.706 56.400 -0.159 0.000 0.801 22 E CB -0.303 29.250 29.700 -0.246 0.000 0.750 22 E HN 0.383 nan 8.360 nan 0.000 0.452 23 L N 0.539 121.717 121.223 -0.076 0.000 2.083 23 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 23 L C 2.557 179.408 176.870 -0.031 0.000 1.083 23 L CA 1.139 55.951 54.840 -0.046 0.000 0.752 23 L CB -0.558 41.477 42.059 -0.040 0.000 0.899 23 L HN 0.062 nan 8.230 nan 0.000 0.433 24 A N 0.025 122.828 122.820 -0.028 0.000 1.930 24 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 24 A C 2.442 180.017 177.584 -0.015 0.000 1.175 24 A CA 1.628 53.656 52.037 -0.016 0.000 0.627 24 A CB -0.530 18.465 19.000 -0.008 0.000 0.815 24 A HN 0.351 nan 8.150 nan 0.000 0.443 25 R N -0.217 120.271 120.500 -0.021 0.000 2.073 25 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 25 R C 1.922 178.213 176.300 -0.015 0.000 1.134 25 R CA 1.724 57.814 56.100 -0.016 0.000 0.952 25 R CB -0.397 29.891 30.300 -0.020 0.000 0.850 25 R HN 0.526 nan 8.270 nan 0.000 0.433 26 I N 1.102 121.660 120.570 -0.020 0.000 2.208 26 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 26 I C 2.643 178.753 176.117 -0.012 0.000 1.097 26 I CA 1.409 62.699 61.300 -0.016 0.000 1.363 26 I CB -0.317 37.670 38.000 -0.021 0.000 1.051 26 I HN 0.283 nan 8.210 nan 0.000 0.413 27 K N 1.362 121.755 120.400 -0.013 0.000 2.057 27 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 27 K C 2.284 178.880 176.600 -0.007 0.000 1.049 27 K CA 1.503 57.785 56.287 -0.009 0.000 0.931 27 K CB -0.065 32.430 32.500 -0.009 0.000 0.714 27 K HN 0.141 nan 8.250 nan 0.000 0.440 28 K N 0.967 121.363 120.400 -0.006 0.000 2.026 28 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 28 K C 2.210 178.807 176.600 -0.004 0.000 1.048 28 K CA 1.353 57.638 56.287 -0.004 0.000 0.929 28 K CB -0.176 32.322 32.500 -0.003 0.000 0.713 28 K HN 0.190 nan 8.250 nan 0.000 0.439 29 L N 1.009 122.230 121.223 -0.004 0.000 2.083 29 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 29 L C 2.458 179.326 176.870 -0.003 0.000 1.083 29 L CA 0.943 55.781 54.840 -0.004 0.000 0.752 29 L CB -0.351 41.706 42.059 -0.004 0.000 0.899 29 L HN 0.205 nan 8.230 nan 0.000 0.433 30 L N -0.518 120.703 121.223 -0.004 0.000 2.275 30 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 30 L C 2.404 179.272 176.870 -0.003 0.000 1.119 30 L CA 0.901 55.739 54.840 -0.004 0.000 0.790 30 L CB -0.708 41.348 42.059 -0.005 0.000 0.919 30 L HN 0.299 nan 8.230 nan 0.000 0.443 31 G N -0.941 107.857 108.800 -0.003 0.000 2.712 31 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 31 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 31 G C 1.370 176.269 174.900 -0.002 0.000 1.142 31 G CA -0.021 45.078 45.100 -0.002 0.000 0.789 31 G HN 0.365 nan 8.290 nan 0.000 0.535 32 E N -0.247 119.952 120.200 -0.002 0.000 2.060 32 E HA 0.113 4.463 4.350 -0.000 0.000 0.189 32 E C 1.264 177.864 176.600 -0.001 0.000 0.974 32 E CA 0.487 56.886 56.400 -0.001 0.000 0.808 32 E CB 0.179 29.878 29.700 -0.001 0.000 0.768 32 E HN 0.506 nan 8.360 nan 0.000 0.453 33 R N 0.000 120.499 120.500 -0.001 0.000 2.786 33 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 33 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535