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 2ww7_1_E DATA FIRST_RESID 3 DATA SEQUENCE IPEAPRDXQA YVRKXXEWVL LSTFL 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 3 I HA 0.000 4.143 4.170 -0.045 0.000 0.288 3 I C 0.000 176.176 176.117 0.098 0.000 1.063 3 I CA 0.000 61.305 61.300 0.009 0.000 1.566 3 I CB 0.000 38.001 38.000 0.002 0.000 1.214 4 P HA 0.098 4.588 4.420 0.116 0.000 0.272 4 P C -1.026 176.470 177.300 0.327 0.000 1.223 4 P CA -0.898 62.309 63.100 0.178 0.000 0.784 4 P CB 0.923 32.717 31.700 0.156 0.000 0.923 5 E N 1.853 122.149 120.200 0.159 0.000 2.436 5 E HA -0.240 4.159 4.350 0.082 0.000 0.262 5 E C -0.087 176.455 176.600 -0.097 0.000 1.063 5 E CA 0.363 56.793 56.400 0.051 0.000 0.944 5 E CB 0.543 30.226 29.700 -0.029 0.000 0.950 5 E HN 0.109 8.530 8.360 0.101 0.000 0.444 6 A N 4.334 126.810 122.820 -0.572 0.000 2.386 6 A HA 0.088 3.501 4.320 -1.511 0.000 0.246 6 A C -2.152 175.064 177.584 -0.613 0.000 1.089 6 A CA -0.963 50.410 52.037 -1.107 0.000 0.790 6 A CB -0.818 17.349 19.000 -1.389 0.000 1.042 6 A HN 0.300 8.110 8.150 -0.567 0.000 0.497 7 P HA -0.119 4.156 4.420 -0.242 0.000 0.264 7 P C -0.690 176.487 177.300 -0.206 0.000 1.183 7 P CA 0.403 63.285 63.100 -0.363 0.000 0.763 7 P CB 0.449 31.946 31.700 -0.337 0.000 0.807 8 R N 2.843 123.278 120.500 -0.108 0.000 4.680 8 R HA -0.012 4.287 4.340 -0.069 0.000 0.222 8 R C -0.637 175.654 176.300 -0.015 0.000 1.803 8 R CA -0.086 55.977 56.100 -0.061 0.000 1.560 8 R CB -1.302 28.965 30.300 -0.056 0.000 1.412 8 R HN 0.408 8.622 8.270 -0.094 0.000 0.815 12 A N 0.971 123.645 122.820 -0.244 0.000 2.309 12 A HA 0.415 4.692 4.320 -0.071 0.000 0.298 12 A C -1.769 175.590 177.584 -0.375 0.000 1.165 12 A CA -0.308 51.620 52.037 -0.182 0.000 0.821 12 A CB 0.982 19.916 19.000 -0.111 0.000 1.102 12 A HN 0.279 8.288 8.150 -0.234 0.000 0.500 13 Y N 0.586 120.848 120.300 -0.063 0.000 2.485 13 Y HA 0.600 5.361 4.550 0.087 -0.159 0.345 13 Y C -0.116 175.873 175.900 0.148 0.000 0.998 13 Y CA -1.530 56.587 58.100 0.028 0.000 1.059 13 Y CB 3.532 41.932 38.460 -0.100 0.000 1.234 13 Y HN 0.031 8.365 8.280 0.090 0.000 0.461 14 V N -1.814 118.329 119.914 0.382 0.000 3.103 14 V HA 0.651 4.988 4.120 0.361 0.000 0.318 14 V C -2.093 174.249 176.094 0.414 0.000 1.114 14 V CA -3.214 59.281 62.300 0.325 0.000 1.020 14 V CB 3.881 35.729 31.823 0.041 0.000 1.085 14 V HN 0.762 9.165 8.190 0.356 0.000 0.446 15 R N 1.538 122.141 120.500 0.171 0.000 2.393 15 R HA 0.809 5.252 4.340 -0.113 -0.171 0.310 15 R C -0.874 175.417 176.300 -0.014 0.000 0.968 15 R CA -1.088 54.975 56.100 -0.061 0.000 0.867 15 R CB 1.479 31.606 30.300 -0.289 0.000 1.124 15 R HN 0.289 8.633 8.270 0.124 0.000 0.450 20 W N 0.611 121.935 121.300 0.041 0.000 2.316 20 W HA 0.272 5.163 4.660 0.112 -0.164 0.311 20 W C 0.028 176.676 176.519 0.215 0.000 1.217 20 W CA -0.593 56.806 57.345 0.091 0.000 1.199 20 W CB 1.088 30.510 29.460 -0.064 0.000 1.202 20 W HN 0.239 8.509 8.180 0.150 0.000 0.528 21 V N 2.359 122.622 119.914 0.581 0.000 2.789 21 V HA 0.286 4.665 4.120 0.431 0.000 0.311 21 V C -1.318 175.030 176.094 0.423 0.000 1.073 21 V CA -2.436 60.143 62.300 0.465 0.000 0.921 21 V CB 3.978 36.022 31.823 0.370 0.000 1.009 21 V HN 0.594 9.143 8.190 0.598 0.000 0.426 22 L N 5.304 126.653 121.223 0.210 0.000 2.540 22 L HA -0.087 4.065 4.340 -0.543 -0.138 0.276 22 L C 1.887 178.818 176.870 0.102 0.000 1.212 22 L CA 0.724 55.490 54.840 -0.123 0.000 0.893 22 L CB 0.098 42.080 42.059 -0.129 0.000 1.138 22 L HN 0.135 8.505 8.230 0.233 0.000 0.491 23 L N 6.077 127.270 121.223 -0.050 0.000 2.043 23 L HA -0.328 3.934 4.340 -0.129 0.000 0.212 23 L C 0.978 177.924 176.870 0.127 0.000 1.075 23 L CA 3.201 58.018 54.840 -0.038 0.000 0.752 23 L CB 0.006 42.006 42.059 -0.099 0.000 0.891 23 L HN 0.420 8.540 8.230 -0.183 0.000 0.432 24 S N -4.421 111.325 115.700 0.077 0.000 2.423 24 S HA -0.299 4.224 4.470 0.088 0.000 0.231 24 S C 1.901 176.602 174.600 0.169 0.000 1.014 24 S CA 2.682 60.939 58.200 0.095 0.000 0.965 24 S CB -0.415 62.792 63.200 0.012 0.000 0.785 24 S HN 0.209 8.504 8.310 -0.008 0.011 0.495 25 T N 2.416 117.086 114.554 0.192 0.000 2.653 25 T HA -0.407 3.918 4.350 -0.041 0.000 0.267 25 T C 0.957 175.597 174.700 -0.099 0.000 1.037 25 T CA 2.907 64.995 62.100 -0.020 0.000 1.159 25 T CB -0.355 68.391 68.868 -0.203 0.000 0.859 25 T HN -0.387 7.992 8.240 0.232 0.000 0.449 26 F N 0.190 120.136 119.950 -0.006 0.000 2.051 26 F HA -0.209 4.318 4.527 0.001 0.000 0.296 26 F C 1.530 177.326 175.800 -0.006 0.000 1.122 26 F CA 2.163 60.161 58.000 -0.003 0.000 1.201 26 F CB -0.809 38.192 39.000 0.001 0.000 0.978 26 F HN -0.634 7.933 8.300 0.464 0.011 0.472 27 L N 0.000 121.340 121.223 0.194 0.000 0.000 27 L HA 0.000 4.393 4.340 0.088 0.000 0.000 27 L CA 0.000 54.899 54.840 0.098 0.000 0.000 27 L CB 0.000 42.094 42.059 0.058 0.000 0.000 27 L HN 0.000 8.350 8.230 0.200 0.000 0.000