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_B 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 1.770 121.371 119.600 0.002 0.000 2.193 2 M HA -0.002 4.478 4.480 0.000 0.000 0.265 2 M C 2.117 178.418 176.300 0.003 0.000 1.071 2 M CA 2.024 57.326 55.300 0.002 0.000 1.140 2 M CB -0.243 32.358 32.600 0.002 0.000 1.369 2 M HN -0.007 nan 8.290 nan 0.000 0.423 3 K N -0.304 120.097 120.400 0.003 0.000 2.063 3 K HA -0.215 4.105 4.320 0.000 0.000 0.208 3 K C 2.007 178.609 176.600 0.003 0.000 1.048 3 K CA 2.164 58.453 56.287 0.003 0.000 0.928 3 K CB -0.677 31.824 32.500 0.002 0.000 0.713 3 K HN 0.738 nan 8.250 nan 0.000 0.442 4 Q N -0.484 119.318 119.800 0.003 0.000 2.084 4 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 4 Q C 2.224 178.226 176.000 0.003 0.000 0.978 4 Q CA 2.248 58.053 55.803 0.003 0.000 0.844 4 Q CB -0.240 28.499 28.738 0.002 0.000 0.898 4 Q HN 0.631 nan 8.270 nan 0.000 0.426 5 I N 0.483 121.055 120.570 0.003 0.000 2.252 5 I HA -0.246 3.924 4.170 0.000 0.000 0.245 5 I C 2.007 178.127 176.117 0.005 0.000 1.102 5 I CA 1.266 62.569 61.300 0.004 0.000 1.385 5 I CB -0.110 37.892 38.000 0.003 0.000 1.064 5 I HN 0.272 nan 8.210 nan 0.000 0.414 6 E N 0.612 120.815 120.200 0.005 0.000 2.077 6 E HA -0.237 4.113 4.350 0.000 0.000 0.193 6 E C 1.663 178.268 176.600 0.008 0.000 0.989 6 E CA 1.388 57.792 56.400 0.007 0.000 0.800 6 E CB -0.061 29.642 29.700 0.006 0.000 0.746 6 E HN 0.438 nan 8.360 nan 0.000 0.452 7 D N 0.368 120.772 120.400 0.006 0.000 2.144 7 D HA -0.129 4.511 4.640 0.000 0.000 0.200 7 D C 1.843 178.148 176.300 0.008 0.000 0.978 7 D CA 0.927 54.931 54.000 0.007 0.000 0.833 7 D CB -0.059 40.744 40.800 0.005 0.000 0.961 7 D HN -0.073 nan 8.370 nan 0.000 0.470 8 K N 0.938 121.342 120.400 0.007 0.000 2.057 8 K HA -0.023 4.297 4.320 0.000 0.000 0.207 8 K C 2.137 178.743 176.600 0.009 0.000 1.049 8 K CA 0.717 57.008 56.287 0.007 0.000 0.931 8 K CB -0.548 31.955 32.500 0.005 0.000 0.714 8 K HN 0.113 nan 8.250 nan 0.000 0.440 9 L N 0.369 121.598 121.223 0.010 0.000 2.083 9 L HA -0.169 4.171 4.340 0.000 0.000 0.209 9 L C 2.375 179.256 176.870 0.018 0.000 1.083 9 L CA 1.546 56.392 54.840 0.011 0.000 0.752 9 L CB -0.425 41.640 42.059 0.010 0.000 0.899 9 L HN 0.273 nan 8.230 nan 0.000 0.433 10 E N 0.496 120.707 120.200 0.020 0.000 2.106 10 E HA -0.253 4.098 4.350 0.000 0.000 0.192 10 E C 2.019 178.637 176.600 0.030 0.000 0.984 10 E CA 1.267 57.683 56.400 0.027 0.000 0.806 10 E CB 0.010 29.722 29.700 0.021 0.000 0.750 10 E HN 0.375 nan 8.360 nan 0.000 0.458 11 E N -0.071 120.142 120.200 0.021 0.000 2.058 11 E HA -0.196 4.154 4.350 0.000 0.000 0.194 11 E C 2.085 178.701 176.600 0.026 0.000 0.997 11 E CA 1.520 57.931 56.400 0.020 0.000 0.801 11 E CB -0.174 29.533 29.700 0.012 0.000 0.746 11 E HN 0.381 nan 8.360 nan 0.000 0.450 12 I N 0.811 121.394 120.570 0.022 0.000 2.252 12 I HA -0.282 3.888 4.170 0.000 0.000 0.245 12 I C 2.497 178.628 176.117 0.023 0.000 1.102 12 I CA 0.633 61.944 61.300 0.018 0.000 1.385 12 I CB -0.200 37.805 38.000 0.008 0.000 1.064 12 I HN 0.206 nan 8.210 nan 0.000 0.414 13 L N -0.118 121.124 121.223 0.032 0.000 1.997 13 L HA -0.330 4.010 4.340 0.000 0.000 0.216 13 L C 2.775 179.716 176.870 0.118 0.000 1.074 13 L CA 1.706 56.580 54.840 0.057 0.000 0.763 13 L CB -0.558 41.556 42.059 0.092 0.000 0.890 13 L HN 0.224 nan 8.230 nan 0.000 0.434 14 S N -0.884 114.886 115.700 0.117 0.000 2.353 14 S HA -0.236 4.234 4.470 0.000 0.000 0.222 14 S C 2.255 176.937 174.600 0.138 0.000 1.035 14 S CA 1.765 60.044 58.200 0.131 0.000 1.025 14 S CB -0.014 63.227 63.200 0.068 0.000 0.902 14 S HN 0.253 nan 8.310 nan 0.000 0.440 15 K N 0.118 120.573 120.400 0.093 0.000 2.057 15 K HA -0.001 4.319 4.320 0.000 0.000 0.207 15 K C 2.279 178.945 176.600 0.110 0.000 1.049 15 K CA 1.027 57.380 56.287 0.109 0.000 0.931 15 K CB -1.427 31.113 32.500 0.067 0.000 0.714 15 K HN 0.620 nan 8.250 nan 0.000 0.440 16 G N 0.189 109.014 108.800 0.042 0.000 2.418 16 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 16 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 16 G C 1.421 176.297 174.900 -0.040 0.000 1.158 16 G CA 0.858 45.940 45.100 -0.030 0.000 0.771 16 G HN 0.487 nan 8.290 nan 0.000 0.545 17 H N -0.372 118.726 119.070 0.047 0.000 2.387 17 H HA -0.115 4.442 4.556 0.000 0.000 0.299 17 H C 2.323 177.690 175.328 0.064 0.000 1.090 17 H CA 1.746 57.821 56.048 0.045 0.000 1.332 17 H CB -0.260 29.527 29.762 0.042 0.000 1.386 17 H HN 0.547 nan 8.280 nan 0.000 0.516 18 H N 0.676 119.814 119.070 0.114 0.000 2.357 18 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 18 H C 2.385 177.737 175.328 0.040 0.000 1.082 18 H CA 1.461 57.547 56.048 0.063 0.000 1.342 18 H CB -0.429 29.359 29.762 0.043 0.000 1.389 18 H HN 0.193 nan 8.280 nan 0.000 0.511 19 I N -0.508 120.017 120.570 -0.074 0.000 2.163 19 I HA -0.369 3.801 4.170 0.000 0.000 0.243 19 I C 2.441 178.492 176.117 -0.110 0.000 1.085 19 I CA 1.230 62.449 61.300 -0.134 0.000 1.347 19 I CB -0.389 37.584 38.000 -0.045 0.000 1.044 19 I HN 0.415 nan 8.210 nan 0.000 0.408 20 C N 0.734 120.002 119.300 -0.053 0.000 2.429 20 C HA -0.140 4.321 4.460 0.000 0.000 0.277 20 C C 2.589 177.559 174.990 -0.033 0.000 1.262 20 C CA 0.821 59.819 59.018 -0.033 0.000 1.733 20 C CB -1.501 26.237 27.740 -0.003 0.000 2.010 20 C HN 0.555 nan 8.230 nan 0.000 0.483 21 N N 1.018 119.701 118.700 -0.030 0.000 2.120 21 N HA -0.109 4.631 4.740 0.000 0.000 0.188 21 N C 1.691 177.153 175.510 -0.080 0.000 1.024 21 N CA 1.141 54.172 53.050 -0.032 0.000 0.852 21 N CB -0.504 37.986 38.487 0.005 0.000 1.003 21 N HN 0.564 nan 8.380 nan 0.000 0.424 22 E N 0.811 120.909 120.200 -0.170 0.000 2.077 22 E HA -0.077 4.273 4.350 0.000 0.000 0.193 22 E C 2.225 178.773 176.600 -0.087 0.000 0.989 22 E CA 0.485 56.790 56.400 -0.159 0.000 0.800 22 E CB -0.330 29.221 29.700 -0.249 0.000 0.746 22 E HN 0.391 nan 8.360 nan 0.000 0.452 23 L N 0.481 121.658 121.223 -0.077 0.000 2.083 23 L HA -0.149 4.191 4.340 0.000 0.000 0.209 23 L C 2.553 179.404 176.870 -0.032 0.000 1.083 23 L CA 1.091 55.904 54.840 -0.046 0.000 0.752 23 L CB -0.500 41.535 42.059 -0.040 0.000 0.899 23 L HN 0.061 nan 8.230 nan 0.000 0.433 24 A N -0.014 122.789 122.820 -0.028 0.000 1.930 24 A HA -0.226 4.094 4.320 0.000 0.000 0.217 24 A C 2.423 179.998 177.584 -0.016 0.000 1.175 24 A CA 1.572 53.599 52.037 -0.016 0.000 0.627 24 A CB -0.517 18.477 19.000 -0.008 0.000 0.815 24 A HN 0.326 nan 8.150 nan 0.000 0.443 25 R N -0.219 120.268 120.500 -0.022 0.000 2.083 25 R HA -0.108 4.232 4.340 0.000 0.000 0.237 25 R C 1.946 178.237 176.300 -0.015 0.000 1.137 25 R CA 1.895 57.985 56.100 -0.017 0.000 0.951 25 R CB -0.441 29.846 30.300 -0.020 0.000 0.851 25 R HN 0.534 nan 8.270 nan 0.000 0.434 26 I N 1.031 121.589 120.570 -0.021 0.000 2.208 26 I HA -0.331 3.839 4.170 0.000 0.000 0.245 26 I C 2.648 178.758 176.117 -0.012 0.000 1.097 26 I CA 1.529 62.819 61.300 -0.016 0.000 1.363 26 I CB -0.320 37.668 38.000 -0.021 0.000 1.051 26 I HN 0.287 nan 8.210 nan 0.000 0.413 27 K N 1.478 121.870 120.400 -0.013 0.000 2.057 27 K HA -0.273 4.047 4.320 0.000 0.000 0.207 27 K C 2.198 178.794 176.600 -0.007 0.000 1.049 27 K CA 1.777 58.058 56.287 -0.009 0.000 0.931 27 K CB -0.033 32.462 32.500 -0.009 0.000 0.714 27 K HN 0.115 nan 8.250 nan 0.000 0.440 28 K N 0.916 121.312 120.400 -0.007 0.000 2.002 28 K HA -0.131 4.189 4.320 0.000 0.000 0.209 28 K C 2.133 178.730 176.600 -0.004 0.000 1.048 28 K CA 1.523 57.808 56.287 -0.004 0.000 0.930 28 K CB -0.210 32.288 32.500 -0.003 0.000 0.714 28 K HN 0.140 nan 8.250 nan 0.000 0.438 29 L N 0.777 121.998 121.223 -0.005 0.000 2.042 29 L HA -0.212 4.128 4.340 0.000 0.000 0.210 29 L C 2.431 179.299 176.870 -0.003 0.000 1.076 29 L CA 1.240 56.078 54.840 -0.004 0.000 0.749 29 L CB -0.495 41.561 42.059 -0.004 0.000 0.893 29 L HN 0.262 nan 8.230 nan 0.000 0.432 30 L N -0.495 120.725 121.223 -0.004 0.000 2.291 30 L HA -0.062 4.278 4.340 0.000 0.000 0.214 30 L C 2.360 179.228 176.870 -0.003 0.000 1.120 30 L CA 0.838 55.675 54.840 -0.004 0.000 0.799 30 L CB -0.690 41.366 42.059 -0.005 0.000 0.925 30 L HN 0.310 nan 8.230 nan 0.000 0.446 31 G N -1.013 107.785 108.800 -0.003 0.000 2.880 31 G HA2 -0.073 3.887 3.960 0.000 0.000 0.209 31 G HA3 -0.073 3.887 3.960 0.000 0.000 0.209 31 G C 1.344 176.243 174.900 -0.002 0.000 1.157 31 G CA -0.072 45.026 45.100 -0.002 0.000 0.779 31 G HN 0.351 nan 8.290 nan 0.000 0.539 32 E N -0.276 119.923 120.200 -0.002 0.000 2.075 32 E HA 0.128 4.478 4.350 0.000 0.000 0.190 32 E C 1.242 177.842 176.600 -0.001 0.000 0.969 32 E CA 0.447 56.846 56.400 -0.001 0.000 0.815 32 E CB 0.215 29.914 29.700 -0.001 0.000 0.776 32 E HN 0.512 nan 8.360 nan 0.000 0.457 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