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 1xct_1_Q DATA FIRST_RESID 24 DATA SEQUENCE FPGGGQIVGG VYLLPRRGPR LG 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 24 F HA 0.000 nan 4.527 nan 0.000 0.279 24 F C 0.000 175.798 175.800 -0.004 0.000 0.967 24 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 24 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 25 P HA 0.891 nan 4.420 nan 0.000 0.284 25 P C 0.688 177.984 177.300 -0.006 0.000 1.292 25 P CA 0.750 63.847 63.100 -0.004 0.000 0.800 25 P CB 1.490 33.188 31.700 -0.004 0.000 1.188 26 G N -0.354 108.442 108.800 -0.006 0.000 2.514 26 G HA2 -0.210 3.750 3.960 0.000 0.000 0.265 26 G HA3 -0.210 3.750 3.960 0.000 0.000 0.265 26 G C 0.824 175.719 174.900 -0.009 0.000 1.150 26 G CA 0.614 45.709 45.100 -0.008 0.000 0.959 26 G HN 0.858 nan 8.290 nan 0.000 0.556 27 G N -0.620 108.173 108.800 -0.013 0.000 2.492 27 G HA2 0.510 4.470 3.960 0.000 0.000 0.214 27 G HA3 0.510 4.470 3.960 0.000 0.000 0.214 27 G C 1.457 176.349 174.900 -0.013 0.000 1.147 27 G CA 1.844 46.935 45.100 -0.014 0.000 0.809 27 G HN 2.513 nan 8.290 nan 0.000 0.533 28 G N -1.304 107.488 108.800 -0.014 0.000 2.332 28 G HA2 0.169 4.129 3.960 0.000 0.000 0.216 28 G HA3 0.169 4.129 3.960 0.000 0.000 0.216 28 G C -0.043 174.847 174.900 -0.015 0.000 1.041 28 G CA 0.309 45.403 45.100 -0.012 0.000 0.836 28 G HN 0.840 nan 8.290 nan 0.000 0.530 29 Q N -0.980 118.810 119.800 -0.018 0.000 2.449 29 Q HA -0.031 4.309 4.340 0.000 0.000 0.300 29 Q C -0.197 175.787 176.000 -0.027 0.000 1.317 29 Q CA 1.685 57.477 55.803 -0.019 0.000 0.836 29 Q CB -1.234 27.496 28.738 -0.013 0.000 0.935 29 Q HN 1.943 nan 8.270 nan 0.000 0.305 30 I N 0.013 120.561 120.570 -0.036 0.000 3.181 30 I HA 0.929 5.099 4.170 0.000 0.000 0.311 30 I C -1.168 174.915 176.117 -0.056 0.000 1.287 30 I CA -1.090 60.179 61.300 -0.052 0.000 0.958 30 I CB 2.132 40.087 38.000 -0.077 0.000 1.294 30 I HN 0.357 nan 8.210 nan 0.000 0.467 31 V N 1.141 121.013 119.914 -0.069 0.000 2.775 31 V HA 0.827 4.947 4.120 0.000 0.000 0.295 31 V C -0.162 175.887 176.094 -0.075 0.000 1.226 31 V CA 0.926 63.189 62.300 -0.062 0.000 0.934 31 V CB 0.964 32.764 31.823 -0.039 0.000 1.056 31 V HN 1.967 nan 8.190 nan 0.000 0.436 32 G N 4.987 113.738 108.800 -0.082 0.000 1.701 32 G HA2 0.357 4.317 3.960 0.000 0.000 0.057 32 G HA3 0.357 4.317 3.960 0.000 0.000 0.057 32 G C 0.451 175.289 174.900 -0.102 0.000 1.314 32 G CA 0.123 45.174 45.100 -0.081 0.000 1.162 32 G HN 2.017 nan 8.290 nan 0.000 0.358 33 G N 0.533 109.217 108.800 -0.194 0.000 2.954 33 G HA2 0.663 4.623 3.960 0.000 0.000 0.290 33 G HA3 0.663 4.623 3.960 0.000 0.000 0.290 33 G C -0.271 174.336 174.900 -0.489 0.000 1.574 33 G CA 0.284 45.265 45.100 -0.199 0.000 1.088 33 G HN 1.164 nan 8.290 nan 0.000 0.557 34 V N 2.731 122.459 119.914 -0.310 0.000 2.720 34 V HA 0.287 4.407 4.120 0.000 0.000 0.307 34 V C -0.086 175.890 176.094 -0.197 0.000 1.071 34 V CA 0.498 62.616 62.300 -0.303 0.000 1.199 34 V CB -0.831 30.920 31.823 -0.119 0.000 0.900 34 V HN 0.802 nan 8.190 nan 0.000 0.494 35 Y N 4.130 124.430 120.300 -0.000 0.000 2.264 35 Y HA 0.711 5.261 4.550 -0.000 0.000 0.315 35 Y C -1.042 174.858 175.900 -0.000 0.000 1.262 35 Y CA -2.243 55.857 58.100 -0.000 0.000 1.176 35 Y CB 0.106 38.566 38.460 -0.000 0.000 1.283 35 Y HN 0.745 nan 8.280 nan 0.000 0.405 36 L N 2.461 123.800 121.223 0.194 0.000 3.025 36 L HA 0.755 5.095 4.340 0.000 0.000 0.240 36 L C -2.309 174.601 176.870 0.066 0.000 0.985 36 L CA -1.075 53.837 54.840 0.120 0.000 1.029 36 L CB 2.392 44.515 42.059 0.108 0.000 1.519 36 L HN 1.033 nan 8.230 nan 0.000 0.422 37 L N 2.353 123.603 121.223 0.046 0.000 3.096 37 L HA 0.510 4.850 4.340 0.000 0.000 0.242 37 L C -2.666 174.217 176.870 0.021 0.000 0.957 37 L CA -0.120 54.737 54.840 0.029 0.000 1.141 37 L CB 0.934 43.008 42.059 0.026 0.000 1.584 37 L HN 0.862 nan 8.230 nan 0.000 0.570 38 P HA 0.557 nan 4.420 nan 0.000 0.274 38 P C -0.510 176.795 177.300 0.009 0.000 1.246 38 P CA -0.355 62.753 63.100 0.013 0.000 0.795 38 P CB 0.587 32.295 31.700 0.013 0.000 1.006 39 R N 0.565 121.070 120.500 0.007 0.000 2.429 39 R HA 0.167 4.507 4.340 0.000 0.000 0.189 39 R C -0.926 175.376 176.300 0.004 0.000 1.106 39 R CA -0.412 55.691 56.100 0.005 0.000 1.138 39 R CB -0.051 30.252 30.300 0.005 0.000 1.323 39 R HN 0.298 nan 8.270 nan 0.000 0.756 40 R N -0.520 119.982 120.500 0.004 0.000 2.599 40 R HA 0.771 5.111 4.340 0.000 0.000 0.295 40 R C 0.290 176.592 176.300 0.003 0.000 0.963 40 R CA 0.894 56.995 56.100 0.003 0.000 0.883 40 R CB 1.901 32.202 30.300 0.003 0.000 1.171 40 R HN 0.433 nan 8.270 nan 0.000 0.450 41 G N 3.328 112.129 108.800 0.002 0.000 2.637 41 G HA2 -0.168 3.792 3.960 0.000 0.000 0.211 41 G HA3 -0.168 3.792 3.960 0.000 0.000 0.211 41 G C -2.086 172.815 174.900 0.002 0.000 1.213 41 G CA -0.768 44.333 45.100 0.002 0.000 1.207 41 G HN 0.580 nan 8.290 nan 0.000 0.559 42 P HA 0.342 nan 4.420 nan 0.000 0.258 42 P C 0.171 177.472 177.300 0.002 0.000 1.187 42 P CA 0.054 63.155 63.100 0.002 0.000 0.767 42 P CB 0.277 31.978 31.700 0.002 0.000 0.770 43 R N 4.186 124.687 120.500 0.001 0.000 2.539 43 R HA 0.364 4.704 4.340 0.000 0.000 0.275 43 R C -0.351 175.949 176.300 0.001 0.000 1.077 43 R CA -0.521 55.580 56.100 0.001 0.000 1.097 43 R CB 0.290 30.590 30.300 0.001 0.000 1.018 43 R HN 0.286 nan 8.270 nan 0.000 0.483 44 L N -0.560 120.664 121.223 0.001 0.000 0.588 44 L HA -0.212 4.128 4.340 0.000 0.000 0.356 44 L C 0.328 177.198 176.870 0.002 0.000 0.998 44 L CA 1.825 56.666 54.840 0.001 0.000 1.223 44 L CB -1.623 40.437 42.059 0.001 0.000 0.010 44 L HN 1.191 nan 8.230 nan 0.000 0.092 45 G N 0.000 108.801 108.800 0.002 0.000 5.446 45 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 45 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 45 G CA 0.000 45.101 45.100 0.002 0.000 0.502 45 G HN 0.000 nan 8.290 nan 0.000 0.925