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 2rmd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLTXHLLREV LEXARAEQXA QEAHKNRKLX EXI 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 D HA 0.000 4.624 4.640 -0.026 0.000 0.175 1 D C 0.000 176.279 176.300 -0.035 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 2 L N -8.048 113.173 121.223 -0.003 0.000 2.579 2 L HA 0.110 4.448 4.340 -0.003 0.000 0.301 2 L C -1.653 175.256 176.870 0.066 0.000 1.133 2 L CA 0.515 55.364 54.840 0.016 0.000 1.545 2 L CB 0.026 42.083 42.059 -0.003 0.000 2.643 2 L HN -0.543 7.699 8.230 0.021 0.000 0.517 6 L N -1.110 120.159 121.223 0.078 0.000 1.829 6 L HA -0.104 4.371 4.340 0.021 -0.123 0.232 6 L C 1.210 178.072 176.870 -0.013 0.000 1.087 6 L CA 0.922 55.776 54.840 0.025 0.000 0.988 6 L CB 0.396 42.473 42.059 0.030 0.000 0.943 6 L HN -0.159 8.009 8.230 0.103 0.124 0.499 7 L N -5.592 115.628 121.223 -0.005 0.000 5.360 7 L HA -0.568 3.766 4.340 -0.011 0.000 0.053 7 L C 1.693 178.547 176.870 -0.028 0.000 2.211 7 L CA 2.162 56.994 54.840 -0.014 0.000 1.873 7 L CB -1.357 40.695 42.059 -0.011 0.000 2.525 7 L HN -0.086 8.146 8.230 0.005 0.000 0.860 8 R N -3.273 117.207 120.500 -0.033 0.000 3.707 8 R HA -0.560 3.760 4.340 -0.035 0.000 0.437 8 R C 1.566 177.846 176.300 -0.034 0.000 0.391 8 R CA 2.679 58.755 56.100 -0.040 0.000 0.833 8 R CB -1.851 28.410 30.300 -0.065 0.000 0.690 8 R HN 0.365 8.618 8.270 -0.029 0.000 0.397 9 E N 0.021 120.198 120.200 -0.038 0.000 2.187 9 E HA -0.344 3.989 4.350 -0.029 0.000 0.199 9 E C 0.882 177.467 176.600 -0.024 0.000 1.004 9 E CA 2.545 58.927 56.400 -0.030 0.000 0.813 9 E CB -0.517 29.165 29.700 -0.030 0.000 0.736 9 E HN 0.281 8.613 8.360 -0.048 0.000 0.468 10 V N -0.814 119.087 119.914 -0.023 0.000 2.256 10 V HA -0.279 3.828 4.120 -0.021 0.000 0.240 10 V C 1.613 177.696 176.094 -0.018 0.000 1.036 10 V CA 2.854 65.142 62.300 -0.019 0.000 1.008 10 V CB -0.163 31.651 31.823 -0.015 0.000 0.648 10 V HN 0.187 8.206 8.190 -0.024 0.157 0.453 11 L N -2.805 118.408 121.223 -0.017 0.000 2.089 11 L HA -0.389 3.944 4.340 -0.012 0.000 0.213 11 L C 1.130 177.991 176.870 -0.015 0.000 1.079 11 L CA 2.414 57.245 54.840 -0.014 0.000 0.758 11 L CB -0.532 41.519 42.059 -0.014 0.000 0.891 11 L HN -0.373 7.735 8.230 -0.017 0.111 0.433 15 R N -0.084 120.409 120.500 -0.012 0.000 2.081 15 R HA -0.221 4.115 4.340 -0.007 0.000 0.235 15 R C 1.316 177.611 176.300 -0.008 0.000 1.131 15 R CA 1.712 57.807 56.100 -0.009 0.000 0.960 15 R CB -0.133 30.162 30.300 -0.009 0.000 0.856 15 R HN 0.627 8.743 8.270 -0.013 0.147 0.436 16 A N -2.141 120.673 122.820 -0.011 0.000 2.132 16 A HA 0.024 4.340 4.320 -0.007 0.000 0.213 16 A C 0.345 177.923 177.584 -0.011 0.000 1.154 16 A CA 1.075 53.106 52.037 -0.010 0.000 0.753 16 A CB -0.212 18.782 19.000 -0.011 0.000 0.826 16 A HN -0.437 7.705 8.150 -0.013 0.000 0.469 17 E N -2.870 117.321 120.200 -0.015 0.000 2.474 17 E HA 0.055 4.395 4.350 -0.018 0.000 0.195 17 E C 0.206 176.799 176.600 -0.011 0.000 1.039 17 E CA -0.447 55.941 56.400 -0.020 0.000 0.881 17 E CB 0.254 29.933 29.700 -0.035 0.000 0.970 17 E HN 0.207 8.392 8.360 -0.016 0.166 0.486 21 Q N 1.138 120.952 119.800 0.023 0.000 2.065 21 Q HA -0.502 3.828 4.340 -0.017 0.000 0.213 21 Q C 1.506 177.558 176.000 0.087 0.000 1.012 21 Q CA 3.334 59.151 55.803 0.024 0.000 0.876 21 Q CB 0.071 28.802 28.738 -0.010 0.000 0.954 21 Q HN 0.009 8.275 8.270 -0.007 0.000 0.413 22 E N -1.302 118.931 120.200 0.055 0.000 2.019 22 E HA -0.364 4.012 4.350 0.043 0.000 0.208 22 E C 2.088 178.725 176.600 0.063 0.000 1.030 22 E CA 2.833 59.262 56.400 0.049 0.000 0.856 22 E CB -0.978 28.740 29.700 0.030 0.000 0.781 22 E HN 0.231 8.613 8.360 0.037 0.000 0.471 23 A N -2.737 120.119 122.820 0.060 0.000 2.042 23 A HA -0.229 4.105 4.320 0.023 0.000 0.222 23 A C 2.595 180.206 177.584 0.045 0.000 1.167 23 A CA 2.666 54.730 52.037 0.044 0.000 0.649 23 A CB -0.909 18.115 19.000 0.040 0.000 0.809 23 A HN 0.230 8.413 8.150 0.055 0.000 0.457 24 H N -0.208 118.862 119.070 0.000 0.000 2.267 24 H HA -0.283 4.273 4.556 0.000 0.000 0.302 24 H C 2.978 178.307 175.328 0.001 0.000 1.056 24 H CA 4.382 60.430 56.048 0.000 0.000 1.269 24 H CB 0.225 29.987 29.762 0.000 0.000 1.385 24 H HN 0.269 8.433 8.280 0.210 0.241 0.501 25 K N -1.246 119.246 120.400 0.155 0.000 2.286 25 K HA -0.476 3.892 4.320 0.081 0.000 0.203 25 K C 2.217 178.838 176.600 0.035 0.000 1.045 25 K CA 3.260 59.594 56.287 0.079 0.000 0.935 25 K CB -0.865 31.673 32.500 0.063 0.000 0.737 25 K HN 0.373 8.640 8.250 0.184 0.094 0.460 26 N N 0.140 118.858 118.700 0.029 0.000 2.142 26 N HA -0.235 4.512 4.740 0.011 0.000 0.186 26 N C 1.190 176.693 175.510 -0.011 0.000 1.023 26 N CA 3.278 56.333 53.050 0.008 0.000 0.852 26 N CB 0.009 38.500 38.487 0.008 0.000 0.998 26 N HN 0.471 8.721 8.380 0.046 0.158 0.424 27 R N -3.159 117.320 120.500 -0.034 0.000 2.249 27 R HA -0.202 4.110 4.340 -0.046 0.000 0.230 27 R C 0.977 177.254 176.300 -0.039 0.000 1.121 27 R CA 1.982 58.048 56.100 -0.057 0.000 0.997 27 R CB -0.102 30.126 30.300 -0.120 0.000 0.867 27 R HN -0.101 8.038 8.270 -0.042 0.106 0.465 28 K N -2.393 117.994 120.400 -0.021 0.000 2.262 28 K HA 0.074 4.385 4.320 -0.014 0.000 0.200 28 K C 0.736 177.334 176.600 -0.002 0.000 1.058 28 K CA 0.228 56.510 56.287 -0.008 0.000 0.974 28 K CB 0.749 33.251 32.500 0.004 0.000 0.910 28 K HN -0.538 7.514 8.250 -0.012 0.191 0.484 33 I N 0.000 120.570 120.570 -0.000 0.000 2.984 33 I HA 0.000 4.170 4.170 0.000 0.000 0.288 33 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 33 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 33 I HN 0.000 8.210 8.210 -0.001 0.000 0.494