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 1sop_1_A DATA FIRST_RESID 1 DATA SEQUENCE PcPPVcVAQc VPTcPQYccP AKRK 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 P HA 0.000 4.479 4.420 0.098 0.000 0.216 1 P C 0.000 177.378 177.300 0.130 0.000 1.155 1 P CA 0.000 63.189 63.100 0.149 0.000 0.800 1 P CB 0.000 31.766 31.700 0.110 0.000 0.726 2 c N 2.122 120.780 118.600 0.097 0.000 2.388 2 c HA 0.254 4.814 4.570 -0.016 0.000 0.362 2 c C -1.335 172.763 174.090 0.012 0.000 1.266 2 c CA -1.691 54.657 56.329 0.033 0.000 2.028 2 c CB -0.252 42.286 42.510 0.046 0.000 2.440 2 c HN 0.060 8.362 8.230 0.120 0.000 0.547 3 P HA 0.270 4.690 4.420 -0.001 0.000 0.271 3 P C -1.086 176.211 177.300 -0.005 0.000 1.216 3 P CA -1.365 61.730 63.100 -0.008 0.000 0.771 3 P CB 0.053 31.742 31.700 -0.018 0.000 0.864 4 P HA -0.119 4.302 4.420 0.002 0.000 0.223 4 P C 0.396 177.694 177.300 -0.003 0.000 1.151 4 P CA 1.837 64.938 63.100 0.000 0.000 0.787 4 P CB 0.132 31.834 31.700 0.003 0.000 0.788 5 V N -1.232 118.679 119.914 -0.006 0.000 2.548 5 V HA -0.166 3.950 4.120 -0.007 0.000 0.249 5 V C 1.717 177.804 176.094 -0.013 0.000 1.055 5 V CA 1.372 63.667 62.300 -0.008 0.000 1.065 5 V CB -0.153 31.665 31.823 -0.008 0.000 0.681 5 V HN -0.129 8.010 8.190 -0.006 0.047 0.462 6 c N -0.960 117.629 118.600 -0.018 0.000 2.419 6 c HA -0.196 4.505 4.570 -0.026 -0.147 0.281 6 c C 2.263 176.340 174.090 -0.021 0.000 1.336 6 c CA 1.715 58.029 56.329 -0.026 0.000 1.770 6 c CB -1.946 40.539 42.510 -0.041 0.000 1.929 6 c HN -0.530 7.595 8.230 -0.017 0.095 0.509 7 V N -1.891 118.015 119.914 -0.013 0.000 2.527 7 V HA -0.407 3.709 4.120 -0.006 0.000 0.255 7 V C 0.941 177.031 176.094 -0.006 0.000 1.081 7 V CA 3.123 65.419 62.300 -0.006 0.000 1.092 7 V CB -0.777 31.046 31.823 -0.000 0.000 0.673 7 V HN -0.692 7.458 8.190 -0.012 0.033 0.470 8 A N -6.881 115.934 122.820 -0.008 0.000 2.197 8 A HA 0.167 4.484 4.320 -0.006 0.000 0.210 8 A C -0.467 177.111 177.584 -0.010 0.000 1.180 8 A CA 0.105 52.137 52.037 -0.007 0.000 0.846 8 A CB 1.790 20.786 19.000 -0.006 0.000 0.884 8 A HN -0.772 7.216 8.150 -0.009 0.156 0.487 9 Q N -2.836 116.955 119.800 -0.015 0.000 3.021 9 Q HA 0.188 4.622 4.340 -0.015 -0.103 0.234 9 Q C -1.605 174.381 176.000 -0.024 0.000 0.930 9 Q CA -1.411 54.382 55.803 -0.017 0.000 0.714 9 Q CB -0.137 28.593 28.738 -0.015 0.000 1.325 9 Q HN -0.617 7.511 8.270 -0.016 0.132 0.473 10 c N 6.587 125.171 118.600 -0.026 0.000 2.252 10 c HA 0.274 4.817 4.570 -0.045 0.000 0.342 10 c C -0.048 174.021 174.090 -0.035 0.000 1.110 10 c CA -0.508 55.799 56.329 -0.037 0.000 1.581 10 c CB -1.676 40.811 42.510 -0.039 0.000 2.087 10 c HN 0.067 8.284 8.230 -0.021 0.000 0.500 11 V N 6.227 126.118 119.914 -0.038 0.000 3.096 11 V HA 0.568 4.673 4.120 -0.026 0.000 0.319 11 V C -1.009 175.062 176.094 -0.038 0.000 1.082 11 V CA -3.541 58.740 62.300 -0.032 0.000 1.022 11 V CB 0.502 32.309 31.823 -0.026 0.000 1.103 11 V HN -0.384 7.725 8.190 -0.038 0.058 0.455 12 P HA 0.022 4.422 4.420 -0.034 0.000 0.220 12 P C 0.260 177.540 177.300 -0.033 0.000 1.148 12 P CA 1.906 64.988 63.100 -0.030 0.000 0.803 12 P CB 0.248 31.936 31.700 -0.021 0.000 0.782 13 T N -1.593 112.943 114.554 -0.031 0.000 2.962 13 T HA -0.158 4.176 4.350 -0.028 0.000 0.270 13 T C 0.084 174.755 174.700 -0.049 0.000 1.088 13 T CA 0.454 62.535 62.100 -0.032 0.000 1.127 13 T CB -0.018 68.835 68.868 -0.024 0.000 0.883 13 T HN -0.331 7.854 8.240 -0.029 0.038 0.493 14 c N 3.451 122.013 118.600 -0.065 0.000 2.405 14 c HA 0.370 4.885 4.570 -0.093 0.000 0.365 14 c C -2.238 171.757 174.090 -0.159 0.000 1.233 14 c CA -3.242 53.028 56.329 -0.098 0.000 2.230 14 c CB 0.461 42.920 42.510 -0.086 0.000 2.443 14 c HN -0.483 7.517 8.230 -0.056 0.195 0.556 15 P HA 0.030 4.222 4.420 -0.379 0.000 0.269 15 P C -0.297 176.734 177.300 -0.448 0.000 1.215 15 P CA -0.393 62.401 63.100 -0.510 0.000 0.780 15 P CB 0.829 31.913 31.700 -1.027 0.000 0.898 16 Q N 1.276 120.855 119.800 -0.370 0.000 2.096 16 Q HA -0.208 4.054 4.340 -0.130 0.000 0.197 16 Q C 2.344 178.294 176.000 -0.082 0.000 0.964 16 Q CA 2.705 58.414 55.803 -0.157 0.000 0.838 16 Q CB -0.127 28.584 28.738 -0.045 0.000 0.906 16 Q HN 0.550 8.621 8.270 -0.332 0.000 0.444 17 Y N -5.526 114.774 120.300 -0.000 0.000 2.365 17 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 17 Y C -0.194 175.706 175.900 -0.000 0.000 1.162 17 Y CA 1.203 59.303 58.100 -0.000 0.000 1.260 17 Y CB -1.451 37.010 38.460 -0.000 0.000 0.976 17 Y HN -0.078 8.066 8.280 -0.228 0.000 0.548 18 c N -2.007 116.466 118.600 -0.213 0.000 2.673 18 c HA 0.032 4.601 4.570 -0.001 0.000 0.274 18 c C -0.529 173.517 174.090 -0.074 0.000 1.276 18 c CA -1.264 54.998 56.329 -0.112 0.000 1.701 18 c CB -2.368 40.023 42.510 -0.197 0.000 1.836 18 c HN -0.796 6.960 8.230 -0.463 0.196 0.596 19 c N 2.020 120.582 118.600 -0.062 0.000 2.629 19 c HA 0.170 4.716 4.570 -0.040 0.000 0.410 19 c C -0.691 173.393 174.090 -0.010 0.000 1.339 19 c CA -0.805 55.503 56.329 -0.035 0.000 1.810 19 c CB -1.553 40.938 42.510 -0.031 0.000 2.549 19 c HN -0.702 7.312 8.230 -0.071 0.174 0.589 20 P HA -0.030 4.393 4.420 0.006 0.000 0.323 20 P C -1.381 175.920 177.300 0.001 0.000 1.319 20 P CA -0.438 62.662 63.100 -0.000 0.000 0.741 20 P CB 0.826 32.524 31.700 -0.002 0.000 1.545 21 A N -0.117 122.704 122.820 0.002 0.000 3.248 21 A HA 0.248 4.568 4.320 -0.001 0.000 0.315 21 A C -1.089 176.494 177.584 -0.000 0.000 0.974 21 A CA 0.261 52.298 52.037 0.001 0.000 0.939 21 A CB 0.247 19.248 19.000 0.002 0.000 1.061 21 A HN 0.232 8.382 8.150 0.001 0.000 0.481 22 K N 0.500 120.898 120.400 -0.002 0.000 2.832 22 K HA 0.008 4.327 4.320 -0.002 0.000 0.243 22 K C -1.173 175.424 176.600 -0.005 0.000 1.117 22 K CA -0.011 56.275 56.287 -0.003 0.000 1.068 22 K CB 0.328 32.827 32.500 -0.002 0.000 1.286 22 K HN -0.324 7.835 8.250 -0.003 0.089 0.553 23 R N 1.978 122.474 120.500 -0.005 0.000 1.884 23 R HA -0.377 3.959 4.340 -0.006 0.000 0.377 23 R C -1.132 175.163 176.300 -0.010 0.000 1.211 23 R CA 0.660 56.756 56.100 -0.007 0.000 1.026 23 R CB -0.015 30.281 30.300 -0.006 0.000 3.052 23 R HN 0.229 8.496 8.270 -0.004 0.000 0.489 24 K N 0.000 120.394 120.400 -0.010 0.000 2.780 24 K HA 0.000 4.378 4.320 -0.017 -0.069 0.191 24 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 24 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 24 K HN 0.000 8.245 8.250 -0.008 0.000 0.543