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 1yjw_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.057 176.117 -0.099 0.000 1.063 12 I CA 0.000 61.254 61.300 -0.077 0.000 1.566 12 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 13 P HA 0.041 nan 4.420 nan 0.000 0.266 13 P C 0.795 177.954 177.300 -0.235 0.000 1.186 13 P CA 0.364 63.385 63.100 -0.133 0.000 0.767 13 P CB 0.919 32.515 31.700 -0.174 0.000 0.820 14 E N 1.410 121.560 120.200 -0.083 0.000 2.076 14 E HA -0.105 4.245 4.350 0.000 0.000 0.190 14 E C 1.737 178.288 176.600 -0.082 0.000 0.979 14 E CA 0.779 57.143 56.400 -0.060 0.000 0.807 14 E CB -0.307 29.415 29.700 0.036 0.000 0.761 14 E HN 0.704 nan 8.360 nan 0.000 0.454 15 W N 2.060 123.360 121.300 -0.000 0.000 2.387 15 W HA -0.089 4.571 4.660 -0.000 0.000 0.272 15 W C 1.121 177.640 176.519 -0.000 0.000 1.224 15 W CA 0.525 57.870 57.345 -0.000 0.000 1.210 15 W CB -0.451 29.009 29.460 -0.000 0.000 1.125 15 W HN -0.064 nan 8.180 nan 0.000 0.572 16 K N 0.704 120.458 120.400 -1.077 0.000 2.137 16 K HA -0.081 4.239 4.320 0.000 0.000 0.202 16 K C 2.338 178.692 176.600 -0.410 0.000 1.052 16 K CA 1.315 57.008 56.287 -0.990 0.000 0.961 16 K CB -0.180 31.666 32.500 -1.091 0.000 0.741 16 K HN 0.208 nan 8.250 nan 0.000 0.452 17 Q N 0.670 120.293 119.800 -0.294 0.000 2.083 17 Q HA -0.137 4.203 4.340 0.000 0.000 0.198 17 Q C 1.806 177.750 176.000 -0.093 0.000 0.969 17 Q CA 1.220 56.929 55.803 -0.156 0.000 0.838 17 Q CB 0.080 28.749 28.738 -0.114 0.000 0.900 17 Q HN 0.342 nan 8.270 nan 0.000 0.436 18 E N 0.826 120.988 120.200 -0.063 0.000 2.031 18 E HA -0.230 4.120 4.350 0.000 0.000 0.193 18 E C 1.925 178.531 176.600 0.009 0.000 0.994 18 E CA 1.105 57.503 56.400 -0.003 0.000 0.800 18 E CB 0.022 29.750 29.700 0.048 0.000 0.752 18 E HN 0.226 nan 8.360 nan 0.000 0.447 19 E N 0.900 121.113 120.200 0.022 0.000 2.058 19 E HA -0.190 4.160 4.350 0.000 0.000 0.194 19 E C 2.043 178.646 176.600 0.004 0.000 0.997 19 E CA 1.258 57.685 56.400 0.045 0.000 0.801 19 E CB -0.205 29.548 29.700 0.089 0.000 0.746 19 E HN 0.015 nan 8.360 nan 0.000 0.450 20 V N 1.611 121.502 119.914 -0.037 0.000 2.317 20 V HA -0.334 3.786 4.120 0.000 0.000 0.251 20 V C 1.971 178.053 176.094 -0.020 0.000 1.065 20 V CA 2.329 64.607 62.300 -0.037 0.000 1.049 20 V CB -0.622 31.163 31.823 -0.063 0.000 0.651 20 V HN 0.379 nan 8.190 nan 0.000 0.450 21 D N 0.056 120.446 120.400 -0.017 0.000 2.097 21 D HA -0.128 4.512 4.640 0.000 0.000 0.197 21 D C 2.272 178.573 176.300 0.001 0.000 0.984 21 D CA 1.685 55.680 54.000 -0.008 0.000 0.826 21 D CB -0.188 40.608 40.800 -0.007 0.000 0.973 21 D HN 0.457 nan 8.370 nan 0.000 0.460 22 A N 1.159 123.984 122.820 0.010 0.000 1.940 22 A HA -0.176 4.144 4.320 0.000 0.000 0.219 22 A C 2.368 179.960 177.584 0.013 0.000 1.176 22 A CA 1.053 53.100 52.037 0.016 0.000 0.631 22 A CB -0.731 18.286 19.000 0.028 0.000 0.814 22 A HN 0.204 nan 8.150 nan 0.000 0.446 23 I N -0.557 120.021 120.570 0.012 0.000 2.202 23 I HA -0.191 3.979 4.170 0.000 0.000 0.242 23 I C 2.251 178.370 176.117 0.004 0.000 1.091 23 I CA 1.150 62.456 61.300 0.010 0.000 1.368 23 I CB -0.473 37.531 38.000 0.008 0.000 1.058 23 I HN 0.132 nan 8.210 nan 0.000 0.410 24 V N 0.754 120.668 119.914 -0.000 0.000 2.594 24 V HA -0.270 3.850 4.120 0.000 0.000 0.253 24 V C 2.412 178.506 176.094 0.000 0.000 1.069 24 V CA 1.773 64.071 62.300 -0.002 0.000 1.082 24 V CB -0.689 31.130 31.823 -0.007 0.000 0.680 24 V HN 0.462 nan 8.190 nan 0.000 0.469 25 E N -0.226 119.975 120.200 0.002 0.000 2.028 25 E HA -0.156 4.194 4.350 0.000 0.000 0.190 25 E C 2.278 178.881 176.600 0.004 0.000 0.984 25 E CA 1.126 57.528 56.400 0.004 0.000 0.800 25 E CB -0.088 29.615 29.700 0.006 0.000 0.758 25 E HN 0.487 nan 8.360 nan 0.000 0.448 26 M N 0.384 119.988 119.600 0.006 0.000 2.460 26 M HA -0.072 4.408 4.480 0.000 0.000 0.263 26 M C 2.029 178.332 176.300 0.005 0.000 1.071 26 M CA 0.796 56.100 55.300 0.007 0.000 1.096 26 M CB 0.003 32.608 32.600 0.009 0.000 1.408 26 M HN 0.212 nan 8.290 nan 0.000 0.463 27 I N -0.229 120.343 120.570 0.004 0.000 2.546 27 I HA -0.222 3.948 4.170 0.000 0.000 0.255 27 I C 2.023 178.142 176.117 0.002 0.000 1.163 27 I CA 1.086 62.388 61.300 0.003 0.000 1.457 27 I CB -0.235 37.765 38.000 0.001 0.000 1.092 27 I HN 0.338 nan 8.210 nan 0.000 0.434 28 E N 0.550 120.751 120.200 0.002 0.000 2.046 28 E HA -0.090 4.260 4.350 0.000 0.000 0.190 28 E C 1.268 177.869 176.600 0.002 0.000 0.982 28 E CA 1.045 57.446 56.400 0.001 0.000 0.800 28 E CB 0.121 29.822 29.700 0.001 0.000 0.756 28 E HN 0.472 nan 8.360 nan 0.000 0.449 64 N N 0.089 118.808 118.700 0.032 0.000 2.142 64 N HA -0.163 4.577 4.740 0.000 0.000 0.186 64 N C 1.332 176.850 175.510 0.013 0.000 1.023 64 N CA 1.867 54.929 53.050 0.020 0.000 0.852 64 N CB -0.023 38.474 38.487 0.017 0.000 0.998 64 N HN 0.638 nan 8.380 nan 0.000 0.424 65 T N 0.721 115.283 114.554 0.013 0.000 2.720 65 T HA -0.110 4.240 4.350 0.000 0.000 0.268 65 T C 1.913 176.607 174.700 -0.010 0.000 1.037 65 T CA 0.882 62.983 62.100 0.000 0.000 1.144 65 T CB -0.652 68.215 68.868 -0.001 0.000 0.864 65 T HN 0.142 nan 8.240 nan 0.000 0.444 66 L N 0.213 121.432 121.223 -0.006 0.000 2.376 66 L HA 0.113 4.453 4.340 0.000 0.000 0.219 66 L C 2.584 179.450 176.870 -0.007 0.000 1.133 66 L CA 0.653 55.483 54.840 -0.018 0.000 0.816 66 L CB -0.606 41.448 42.059 -0.008 0.000 0.933 66 L HN 0.307 nan 8.230 nan 0.000 0.449 67 L N -0.629 120.595 121.223 0.003 0.000 2.071 67 L HA -0.105 4.235 4.340 0.000 0.000 0.201 67 L C 2.425 179.294 176.870 -0.002 0.000 1.076 67 L CA 1.013 55.855 54.840 0.004 0.000 0.755 67 L CB -0.591 41.473 42.059 0.009 0.000 0.915 67 L HN 0.205 nan 8.230 nan 0.000 0.445 68 E N 0.203 120.401 120.200 -0.003 0.000 2.114 68 E HA -0.309 4.041 4.350 0.000 0.000 0.199 68 E C 2.168 178.762 176.600 -0.010 0.000 1.008 68 E CA 1.413 57.810 56.400 -0.005 0.000 0.810 68 E CB -0.157 29.540 29.700 -0.005 0.000 0.739 68 E HN 0.202 nan 8.360 nan 0.000 0.456 69 R N 0.997 121.487 120.500 -0.016 0.000 2.103 69 R HA -0.189 4.151 4.340 0.000 0.000 0.234 69 R C 2.203 178.492 176.300 -0.019 0.000 1.132 69 R CA 2.020 58.107 56.100 -0.023 0.000 0.925 69 R CB -0.979 29.300 30.300 -0.035 0.000 0.842 69 R HN 0.204 nan 8.270 nan 0.000 0.430 70 A N 0.319 123.129 122.820 -0.017 0.000 1.948 70 A HA -0.158 4.162 4.320 0.000 0.000 0.220 70 A C 2.335 179.913 177.584 -0.009 0.000 1.177 70 A CA 1.859 53.888 52.037 -0.012 0.000 0.636 70 A CB -0.756 18.239 19.000 -0.008 0.000 0.815 70 A HN 0.376 nan 8.150 nan 0.000 0.449 71 L N -0.626 120.593 121.223 -0.007 0.000 2.056 71 L HA -0.151 4.189 4.340 0.000 0.000 0.207 71 L C 1.450 178.316 176.870 -0.007 0.000 1.078 71 L CA 1.213 56.050 54.840 -0.005 0.000 0.749 71 L CB -0.757 41.300 42.059 -0.003 0.000 0.901 71 L HN 0.293 nan 8.230 nan 0.000 0.433 72 D N 0.594 120.988 120.400 -0.009 0.000 2.417 72 D HA -0.058 4.582 4.640 0.000 0.000 0.240 72 D C -0.023 176.271 176.300 -0.010 0.000 1.062 72 D CA 0.799 54.793 54.000 -0.010 0.000 0.959 72 D CB 0.001 40.794 40.800 -0.012 0.000 0.877 72 D HN 0.453 nan 8.370 nan 0.000 0.528 73 D N 0.000 120.394 120.400 -0.009 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.995 54.000 -0.009 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000