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 1a4t_1_B DATA FIRST_RESID 1 DATA SEQUENCE NAKTRRHERR RKLAIERDT 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 N HA 0.000 4.742 4.740 0.004 0.000 0.220 1 N C 0.000 175.513 175.510 0.004 0.000 1.280 1 N CA 0.000 53.052 53.050 0.003 0.000 0.885 1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 2 A N 2.951 125.776 122.820 0.008 0.000 2.807 2 A HA 0.211 4.538 4.320 0.011 0.000 0.307 2 A C -0.350 177.247 177.584 0.020 0.000 1.532 2 A CA -0.356 51.689 52.037 0.013 0.000 1.215 2 A CB 0.100 19.109 19.000 0.014 0.000 1.127 2 A HN 0.437 8.592 8.150 0.008 0.000 0.543 3 K N 3.352 123.763 120.400 0.019 0.000 2.157 3 K HA 0.066 4.411 4.320 0.040 0.000 0.207 3 K C 2.034 178.663 176.600 0.048 0.000 1.030 3 K CA 1.014 57.318 56.287 0.028 0.000 0.965 3 K CB 0.298 32.803 32.500 0.008 0.000 0.877 3 K HN 0.197 8.453 8.250 0.009 0.000 0.460 4 T N -1.247 113.311 114.554 0.007 0.000 2.746 4 T HA -0.262 4.073 4.350 -0.026 0.000 0.267 4 T C 1.613 176.346 174.700 0.054 0.000 1.039 4 T CA 3.490 65.588 62.100 -0.005 0.000 1.142 4 T CB -0.465 68.368 68.868 -0.058 0.000 0.866 4 T HN 0.414 8.648 8.240 -0.010 0.000 0.444 5 R N 1.884 122.406 120.500 0.038 0.000 2.083 5 R HA -0.302 4.059 4.340 0.035 0.000 0.237 5 R C 2.016 178.346 176.300 0.050 0.000 1.137 5 R CA 2.969 59.091 56.100 0.037 0.000 0.951 5 R CB -0.382 29.931 30.300 0.022 0.000 0.851 5 R HN 0.224 8.508 8.270 0.024 0.000 0.434 6 R N -2.941 117.592 120.500 0.055 0.000 2.062 6 R HA -0.277 4.082 4.340 0.032 0.000 0.231 6 R C 1.923 178.265 176.300 0.070 0.000 1.136 6 R CA 3.093 59.222 56.100 0.049 0.000 0.948 6 R CB -0.684 29.639 30.300 0.040 0.000 0.845 6 R HN -0.017 8.285 8.270 0.052 0.000 0.430 7 H N 0.108 119.178 119.070 -0.000 0.000 2.267 7 H HA -0.462 4.094 4.556 -0.000 0.000 0.291 7 H C 1.671 176.999 175.328 -0.000 0.000 1.094 7 H CA 3.602 59.650 56.048 -0.000 0.000 1.227 7 H CB 0.126 29.888 29.762 -0.000 0.000 1.351 7 H HN -0.239 8.153 8.280 0.187 0.000 0.483 8 E N -1.730 118.614 120.200 0.240 0.000 2.119 8 E HA -0.549 3.946 4.350 0.242 0.000 0.221 8 E C 2.390 179.016 176.600 0.044 0.000 1.062 8 E CA 3.559 60.050 56.400 0.152 0.000 0.894 8 E CB -0.097 29.660 29.700 0.094 0.000 0.785 8 E HN 0.117 8.621 8.360 0.241 0.000 0.472 9 R N -3.552 116.958 120.500 0.017 0.000 2.062 9 R HA -0.210 4.127 4.340 -0.004 0.000 0.229 9 R C 2.314 178.591 176.300 -0.038 0.000 1.128 9 R CA 2.225 58.321 56.100 -0.007 0.000 0.960 9 R CB -0.678 29.622 30.300 -0.001 0.000 0.855 9 R HN -0.602 7.685 8.270 0.029 0.000 0.432 10 R N 0.157 120.622 120.500 -0.060 0.000 2.103 10 R HA -0.372 3.932 4.340 -0.061 0.000 0.242 10 R C 2.033 178.248 176.300 -0.141 0.000 1.142 10 R CA 3.119 59.165 56.100 -0.089 0.000 0.960 10 R CB -0.168 30.079 30.300 -0.089 0.000 0.858 10 R HN -0.539 7.705 8.270 -0.043 0.000 0.439 11 R N -1.427 118.927 120.500 -0.244 0.000 2.122 11 R HA -0.409 3.736 4.340 -0.323 0.000 0.236 11 R C 1.802 178.031 176.300 -0.118 0.000 1.129 11 R CA 3.681 59.614 56.100 -0.278 0.000 0.925 11 R CB -0.298 29.781 30.300 -0.369 0.000 0.850 11 R HN 0.465 8.458 8.270 -0.282 0.109 0.431 12 K N -1.619 118.741 120.400 -0.066 0.000 2.052 12 K HA -0.378 3.928 4.320 -0.023 0.000 0.215 12 K C 2.758 179.338 176.600 -0.034 0.000 1.053 12 K CA 3.164 59.431 56.287 -0.033 0.000 0.934 12 K CB -0.398 32.091 32.500 -0.018 0.000 0.717 12 K HN -0.761 7.453 8.250 -0.060 0.000 0.450 13 L N -1.870 119.329 121.223 -0.040 0.000 2.005 13 L HA -0.338 3.987 4.340 -0.025 0.000 0.207 13 L C 2.230 179.077 176.870 -0.038 0.000 1.072 13 L CA 2.714 57.534 54.840 -0.034 0.000 0.744 13 L CB -0.159 41.881 42.059 -0.032 0.000 0.895 13 L HN -0.795 7.407 8.230 -0.046 0.000 0.433 14 A N -1.087 121.701 122.820 -0.055 0.000 1.903 14 A HA -0.404 3.890 4.320 -0.043 0.000 0.219 14 A C 2.063 179.623 177.584 -0.040 0.000 1.191 14 A CA 3.117 55.122 52.037 -0.054 0.000 0.638 14 A CB -0.811 18.140 19.000 -0.082 0.000 0.823 14 A HN 0.003 8.110 8.150 -0.072 0.000 0.451 15 I N -2.309 118.237 120.570 -0.040 0.000 2.090 15 I HA -0.599 3.558 4.170 -0.021 0.000 0.236 15 I C 1.759 177.865 176.117 -0.017 0.000 1.064 15 I CA 4.537 65.822 61.300 -0.024 0.000 1.324 15 I CB -0.360 37.630 38.000 -0.016 0.000 1.044 15 I HN 0.204 8.383 8.210 -0.052 0.000 0.399 16 E N -0.084 120.105 120.200 -0.018 0.000 2.393 16 E HA -0.360 3.984 4.350 -0.010 0.000 0.201 16 E C 1.733 178.325 176.600 -0.012 0.000 1.025 16 E CA 2.313 58.706 56.400 -0.013 0.000 0.856 16 E CB -0.316 29.376 29.700 -0.013 0.000 0.771 16 E HN -0.495 7.852 8.360 -0.021 0.000 0.526 17 R N -1.829 118.662 120.500 -0.015 0.000 2.055 17 R HA -0.126 4.207 4.340 -0.011 0.000 0.226 17 R C 1.721 178.015 176.300 -0.010 0.000 1.135 17 R CA 2.475 58.567 56.100 -0.013 0.000 0.959 17 R CB -0.091 30.200 30.300 -0.015 0.000 0.854 17 R HN -0.504 7.584 8.270 -0.019 0.171 0.431 18 D N -1.135 119.259 120.400 -0.010 0.000 2.104 18 D HA -0.123 4.513 4.640 -0.007 0.000 0.194 18 D C 0.976 177.272 176.300 -0.006 0.000 0.994 18 D CA 1.526 55.521 54.000 -0.007 0.000 0.830 18 D CB 0.335 41.131 40.800 -0.007 0.000 0.959 18 D HN -0.235 8.127 8.370 -0.013 0.000 0.452 19 T N 0.000 114.551 114.554 -0.006 0.000 3.816 19 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 19 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 19 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 19 T HN 0.000 8.236 8.240 -0.007 0.000 0.658