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 1dpk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVGFFKRNRP PLEEDDEEGE 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 K HA 0.000 4.387 4.320 0.112 0.000 0.191 1 K C 0.000 176.881 176.600 0.469 0.000 0.988 1 K CA 0.000 56.397 56.287 0.184 0.000 0.838 1 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 2 V N 0.690 120.874 119.914 0.449 0.000 4.274 2 V HA 0.161 4.687 4.120 0.675 0.000 0.634 2 V C -1.701 174.469 176.094 0.127 0.000 1.973 2 V CA 0.470 63.010 62.300 0.400 0.000 2.674 2 V CB 0.525 32.508 31.823 0.267 0.000 1.069 2 V HN 0.336 8.728 8.190 0.337 0.000 0.599 3 G N -0.609 108.346 108.800 0.258 0.000 4.424 3 G HA2 0.292 4.204 3.960 -0.081 0.000 0.287 3 G HA3 0.292 4.303 3.960 0.084 0.000 0.287 3 G C -1.525 173.491 174.900 0.193 0.000 1.023 3 G CA 0.072 45.222 45.100 0.084 0.000 0.790 3 G HN -0.258 8.364 8.290 0.553 0.000 0.468 4 F N -3.421 116.513 119.950 -0.028 0.000 2.936 4 F HA 0.477 5.001 4.527 -0.004 0.000 0.334 4 F C -1.716 174.149 175.800 0.108 0.000 1.170 4 F CA -1.694 56.325 58.000 0.032 0.000 1.104 4 F CB 0.682 39.724 39.000 0.070 0.000 1.216 4 F HN -0.312 8.162 8.300 0.290 0.000 0.518 5 F N -2.736 116.846 119.950 -0.612 0.000 2.665 5 F HA 0.525 4.945 4.527 -0.473 -0.176 0.328 5 F C -0.507 175.133 175.800 -0.266 0.000 0.848 5 F CA -0.062 57.593 58.000 -0.574 0.000 1.071 5 F CB 1.101 39.610 39.000 -0.819 0.000 0.906 5 F HN -0.557 7.375 8.300 -0.613 0.000 0.654 6 K N 0.733 120.166 120.400 -1.611 0.000 2.630 6 K HA -0.004 3.874 4.320 -0.737 0.000 0.204 6 K C -0.421 175.904 176.600 -0.457 0.000 1.024 6 K CA 1.229 56.864 56.287 -1.088 0.000 1.157 6 K CB -0.307 31.421 32.500 -1.286 0.000 0.899 6 K HN -0.099 6.949 8.250 -2.004 0.000 0.501 7 R N -3.305 117.005 120.500 -0.318 0.000 3.275 7 R HA 0.082 4.335 4.340 -0.145 0.000 0.154 7 R C -0.141 176.104 176.300 -0.091 0.000 0.843 7 R CA 1.206 57.210 56.100 -0.160 0.000 1.027 7 R CB 0.020 30.251 30.300 -0.116 0.000 1.423 7 R HN -0.348 7.566 8.270 -0.341 0.152 0.530 8 N N -1.423 117.235 118.700 -0.070 0.000 2.300 8 N HA -0.129 4.598 4.740 -0.021 0.000 0.179 8 N C 1.185 176.682 175.510 -0.022 0.000 1.016 8 N CA 2.235 55.268 53.050 -0.028 0.000 0.876 8 N CB -0.654 37.831 38.487 -0.002 0.000 0.979 8 N HN 0.056 8.385 8.380 -0.085 0.000 0.432 9 R N 0.069 120.554 120.500 -0.025 0.000 2.055 9 R HA -0.028 4.313 4.340 0.002 0.000 0.226 9 R C -1.126 175.172 176.300 -0.003 0.000 1.135 9 R CA 4.399 60.499 56.100 0.000 0.000 0.959 9 R CB -1.688 28.632 30.300 0.034 0.000 0.854 9 R HN -0.749 7.494 8.270 -0.046 0.000 0.431 10 P HA -0.090 4.383 4.420 0.001 -0.052 0.217 10 P C -0.951 176.340 177.300 -0.015 0.000 1.162 10 P CA 3.638 66.729 63.100 -0.015 0.000 0.901 10 P CB -2.195 29.480 31.700 -0.042 0.000 0.793 11 P HA -0.213 4.198 4.420 -0.015 0.000 0.208 11 P C 0.953 178.247 177.300 -0.008 0.000 1.195 11 P CA 1.959 65.050 63.100 -0.015 0.000 0.927 11 P CB -0.195 31.494 31.700 -0.018 0.000 0.778 12 L N -2.739 118.480 121.223 -0.007 0.000 1.952 12 L HA -0.333 4.006 4.340 -0.002 0.000 0.236 12 L C 0.257 177.126 176.870 -0.001 0.000 1.092 12 L CA 1.774 56.613 54.840 -0.002 0.000 0.817 12 L CB 0.269 42.328 42.059 0.000 0.000 0.907 12 L HN -0.565 7.660 8.230 -0.009 0.000 0.438 13 E N -1.563 118.637 120.200 0.001 0.000 2.227 13 E HA 0.043 4.393 4.350 0.001 0.000 0.268 13 E C -0.610 175.992 176.600 0.004 0.000 0.990 13 E CA -1.077 55.324 56.400 0.002 0.000 0.856 13 E CB 1.638 31.340 29.700 0.003 0.000 1.159 13 E HN -0.453 7.908 8.360 0.002 0.000 0.401 14 E N 2.583 122.785 120.200 0.004 0.000 1.852 14 E HA -0.177 4.176 4.350 0.005 0.000 0.276 14 E C -1.440 175.167 176.600 0.011 0.000 1.163 14 E CA 0.392 56.796 56.400 0.006 0.000 1.117 14 E CB -1.187 28.516 29.700 0.004 0.000 1.124 14 E HN 0.373 8.734 8.360 0.003 0.000 0.458 15 D N 2.523 122.935 120.400 0.020 0.000 2.454 15 D HA -0.020 4.629 4.640 0.015 0.000 0.247 15 D C -0.227 176.105 176.300 0.054 0.000 1.143 15 D CA 1.503 55.520 54.000 0.030 0.000 0.972 15 D CB 1.190 42.013 40.800 0.038 0.000 1.070 15 D HN -0.115 8.227 8.370 0.019 0.039 0.433 16 D N -0.758 119.703 120.400 0.102 0.000 2.364 16 D HA -0.157 4.600 4.640 0.195 0.000 0.236 16 D C -0.201 176.143 176.300 0.074 0.000 1.221 16 D CA 0.608 54.700 54.000 0.153 0.000 0.891 16 D CB 1.206 42.113 40.800 0.178 0.000 1.190 16 D HN -0.131 8.303 8.370 0.107 0.000 0.449 17 E N 0.785 121.030 120.200 0.075 0.000 2.081 17 E HA -0.183 4.184 4.350 0.030 0.000 0.270 17 E C -0.102 176.510 176.600 0.020 0.000 1.180 17 E CA 1.039 57.462 56.400 0.039 0.000 0.926 17 E CB -0.262 29.462 29.700 0.039 0.000 1.035 17 E HN 0.221 8.649 8.360 0.112 0.000 0.418 18 E N 4.226 124.433 120.200 0.011 0.000 2.002 18 E HA -0.319 4.026 4.350 -0.008 0.000 0.213 18 E C 0.882 177.481 176.600 -0.003 0.000 1.024 18 E CA 1.966 58.365 56.400 -0.001 0.000 0.876 18 E CB 0.188 29.887 29.700 -0.002 0.000 0.799 18 E HN 0.067 8.434 8.360 0.013 0.000 0.497 19 G N -2.603 106.197 108.800 -0.000 0.000 3.967 19 G HA2 -0.265 3.696 3.960 0.002 0.000 0.210 19 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.210 19 G C -1.301 173.599 174.900 -0.001 0.000 1.127 19 G CA -0.479 44.621 45.100 -0.000 0.000 0.887 19 G HN -0.243 8.048 8.290 0.001 0.000 0.367 20 E N 0.000 120.199 120.200 -0.002 0.000 0.000 20 E HA 0.000 4.348 4.350 -0.003 0.000 0.000 20 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 20 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 20 E HN 0.000 8.358 8.360 -0.003 0.000 0.000