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 3glw_1_Z DATA FIRST_RESID 126 DATA SEQUENCE LVYTKQTQTT PPKETLV 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 126 L HA 0.000 nan 4.340 nan 0.000 0.249 126 L C 0.000 176.671 176.870 -0.332 0.000 1.165 126 L CA 0.000 54.692 54.840 -0.246 0.000 0.813 126 L CB 0.000 41.873 42.059 -0.309 0.000 0.961 127 V N 0.116 119.726 119.914 -0.505 0.000 3.049 127 V HA 0.620 4.740 4.120 0.001 0.000 0.309 127 V C -1.722 173.994 176.094 -0.629 0.000 1.148 127 V CA -0.748 61.291 62.300 -0.435 0.000 0.990 127 V CB 2.521 34.232 31.823 -0.187 0.000 1.039 127 V HN 0.538 nan 8.190 nan 0.000 0.430 128 Y N -0.142 120.158 120.300 -0.000 0.000 2.545 128 Y HA 0.721 5.271 4.550 -0.000 0.000 0.348 128 Y C 0.237 176.137 175.900 -0.000 0.000 1.002 128 Y CA -0.856 57.244 58.100 -0.000 0.000 1.039 128 Y CB 2.497 40.957 38.460 -0.000 0.000 1.271 128 Y HN 0.519 nan 8.280 nan 0.000 0.467 129 T N 3.231 117.886 114.554 0.170 0.000 2.807 129 T HA 0.539 4.890 4.350 0.001 0.000 0.279 129 T C -0.841 173.902 174.700 0.072 0.000 0.993 129 T CA -1.060 61.094 62.100 0.089 0.000 0.970 129 T CB 0.891 69.793 68.868 0.057 0.000 0.950 129 T HN 0.338 nan 8.240 nan 0.000 0.441 130 K N 2.445 122.875 120.400 0.050 0.000 2.464 130 K HA 0.391 4.712 4.320 0.001 0.000 0.253 130 K C -0.634 175.979 176.600 0.021 0.000 0.933 130 K CA -0.835 55.471 56.287 0.033 0.000 0.801 130 K CB 2.945 35.463 32.500 0.030 0.000 1.271 130 K HN 0.560 nan 8.250 nan 0.000 0.430 131 Q N 0.740 120.549 119.800 0.014 0.000 2.227 131 Q HA 0.329 4.669 4.340 0.001 0.000 0.245 131 Q C -0.463 175.542 176.000 0.007 0.000 0.926 131 Q CA -0.403 55.406 55.803 0.010 0.000 0.895 131 Q CB 1.710 30.453 28.738 0.007 0.000 1.230 131 Q HN 0.652 nan 8.270 nan 0.000 0.450 132 T N -0.795 113.763 114.554 0.006 0.000 3.187 132 T HA 0.343 4.694 4.350 0.001 0.000 0.328 132 T C -0.891 173.811 174.700 0.003 0.000 0.951 132 T CA -0.886 61.217 62.100 0.004 0.000 1.049 132 T CB 1.345 70.216 68.868 0.005 0.000 1.015 132 T HN 0.462 nan 8.240 nan 0.000 0.461 133 Q N 2.484 122.285 119.800 0.002 0.000 2.193 133 Q HA 0.720 5.061 4.340 0.001 0.000 0.246 133 Q C -0.144 175.857 176.000 0.001 0.000 0.959 133 Q CA -0.311 55.493 55.803 0.002 0.000 0.904 133 Q CB 1.540 30.279 28.738 0.001 0.000 1.238 133 Q HN 0.872 nan 8.270 nan 0.000 0.469 134 T N -1.108 113.447 114.554 0.001 0.000 2.856 134 T HA 0.513 4.864 4.350 0.001 0.000 0.283 134 T C -0.403 174.297 174.700 0.000 0.000 1.008 134 T CA -0.652 61.448 62.100 0.001 0.000 0.997 134 T CB 1.178 70.047 68.868 0.001 0.000 0.992 134 T HN 0.599 nan 8.240 nan 0.000 0.454 135 T N 1.434 115.988 114.554 -0.000 0.000 3.855 135 T HA 0.347 4.698 4.350 0.001 0.000 0.306 135 T C -2.538 172.162 174.700 -0.000 0.000 1.575 135 T CA -1.366 60.734 62.100 -0.000 0.000 1.214 135 T CB -0.945 67.922 68.868 -0.001 0.000 1.262 135 T HN 0.446 nan 8.240 nan 0.000 0.883 136 P HA 0.148 nan 4.420 nan 0.000 0.254 136 P C -2.243 175.057 177.300 0.000 0.000 1.186 136 P CA -0.869 62.231 63.100 0.000 0.000 0.868 136 P CB -0.602 31.098 31.700 0.000 0.000 0.856 137 P HA -0.075 nan 4.420 nan 0.000 0.255 137 P C -0.155 177.145 177.300 -0.000 0.000 1.173 137 P CA 0.305 63.405 63.100 -0.000 0.000 0.780 137 P CB 0.102 31.802 31.700 -0.000 0.000 0.758 138 K N 2.906 123.306 120.400 -0.000 0.000 2.561 138 K HA -0.031 4.290 4.320 0.001 0.000 0.280 138 K C 0.462 177.062 176.600 -0.000 0.000 0.975 138 K CA -0.084 56.203 56.287 -0.000 0.000 1.024 138 K CB 0.168 32.668 32.500 -0.000 0.000 0.883 138 K HN 0.405 nan 8.250 nan 0.000 0.496 139 E N 2.482 122.682 120.200 -0.000 0.000 2.465 139 E HA -0.051 4.300 4.350 0.001 0.000 0.260 139 E C -0.019 176.581 176.600 -0.000 0.000 0.980 139 E CA 0.232 56.632 56.400 -0.000 0.000 0.927 139 E CB 0.026 29.726 29.700 -0.000 0.000 0.934 139 E HN 0.619 nan 8.360 nan 0.000 0.459 140 T N 1.284 115.838 114.554 -0.000 0.000 2.822 140 T HA 0.039 4.390 4.350 0.001 0.000 0.288 140 T C 1.177 175.877 174.700 -0.000 0.000 0.991 140 T CA -0.579 61.521 62.100 -0.000 0.000 1.176 140 T CB 0.175 69.043 68.868 -0.000 0.000 0.951 140 T HN 0.303 nan 8.240 nan 0.000 0.526 141 L N 2.472 123.695 121.223 -0.000 0.000 2.594 141 L HA 0.032 4.372 4.340 0.001 0.000 0.323 141 L C 0.470 177.340 176.870 -0.000 0.000 1.306 141 L CA 0.546 55.386 54.840 -0.000 0.000 0.841 141 L CB -0.274 41.785 42.059 -0.000 0.000 1.055 141 L HN 0.631 nan 8.230 nan 0.000 0.565 142 V N 0.000 119.914 119.914 -0.000 0.000 0.000 142 V HA 0.000 4.121 4.120 0.001 0.000 0.000 142 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 142 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 142 V HN 0.000 nan 8.190 nan 0.000 0.000