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 1xcq_1_P DATA FIRST_RESID 17 DATA SEQUENCE RRPQDVKFPG GGQIVGGVYL LPRR 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.297 176.300 -0.006 0.000 0.893 17 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 17 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 18 R N 1.958 122.455 120.500 -0.005 0.000 2.198 18 R HA 0.700 5.041 4.340 0.002 0.000 0.339 18 R C -1.773 174.520 176.300 -0.011 0.000 1.020 18 R CA -1.217 54.880 56.100 -0.006 0.000 0.864 18 R CB -0.293 30.006 30.300 -0.002 0.000 1.105 18 R HN 0.810 nan 8.270 nan 0.000 0.463 19 P HA -0.145 nan 4.420 nan 0.000 0.265 19 P C 0.323 177.604 177.300 -0.032 0.000 1.167 19 P CA 0.129 63.214 63.100 -0.024 0.000 0.760 19 P CB 0.617 32.302 31.700 -0.025 0.000 0.783 20 Q N 1.251 121.025 119.800 -0.043 0.000 3.159 20 Q HA -0.022 4.319 4.340 0.002 0.000 0.197 20 Q C -0.213 175.735 176.000 -0.086 0.000 1.171 20 Q CA 0.576 56.342 55.803 -0.062 0.000 1.232 20 Q CB 0.280 28.973 28.738 -0.075 0.000 1.363 20 Q HN 0.474 nan 8.270 nan 0.000 0.699 21 D N -2.278 118.038 120.400 -0.140 0.000 3.604 21 D HA 0.215 4.856 4.640 0.002 0.000 0.181 21 D C -0.364 175.621 176.300 -0.525 0.000 1.161 21 D CA 0.384 54.246 54.000 -0.231 0.000 1.302 21 D CB 0.779 41.509 40.800 -0.117 0.000 1.058 21 D HN 0.417 nan 8.370 nan 0.000 0.348 22 V N 0.446 119.669 119.914 -1.152 0.000 3.191 22 V HA -0.251 3.870 4.120 0.002 0.000 0.181 22 V C 0.970 176.188 176.094 -1.460 0.000 0.444 22 V CA 1.424 62.527 62.300 -1.994 0.000 1.114 22 V CB -1.418 30.025 31.823 -0.632 0.000 1.275 22 V HN 0.438 nan 8.190 nan 0.000 1.153 23 K N -1.421 118.391 120.400 -0.981 0.000 2.244 23 K HA 0.309 4.631 4.320 0.002 0.000 0.200 23 K C 1.000 177.559 176.600 -0.068 0.000 1.052 23 K CA 0.694 56.773 56.287 -0.346 0.000 0.980 23 K CB 0.003 32.398 32.500 -0.174 0.000 0.838 23 K HN 0.425 nan 8.250 nan 0.000 0.481 24 F N -0.073 119.877 119.950 -0.000 0.000 1.448 24 F HA -0.321 4.206 4.527 -0.000 0.000 0.108 24 F C -0.906 174.894 175.800 -0.000 0.000 0.130 24 F CA 0.140 58.140 58.000 -0.000 0.000 0.368 24 F CB -2.222 36.778 39.000 -0.000 0.000 1.324 24 F HN 0.087 nan 8.300 nan 0.000 0.641 25 P HA 0.290 nan 4.420 nan 0.000 0.275 25 P C 1.253 178.604 177.300 0.086 0.000 1.290 25 P CA 1.044 64.207 63.100 0.106 0.000 0.746 25 P CB -0.193 31.547 31.700 0.066 0.000 1.708 26 G N -0.390 108.448 108.800 0.062 0.000 2.693 26 G HA2 -0.144 3.817 3.960 0.002 0.000 0.354 26 G HA3 -0.144 3.817 3.960 0.002 0.000 0.354 26 G C 0.929 175.853 174.900 0.041 0.000 1.207 26 G CA 2.253 47.383 45.100 0.049 0.000 0.958 26 G HN 1.012 nan 8.290 nan 0.000 0.560 27 G N -2.453 106.370 108.800 0.039 0.000 2.083 27 G HA2 0.474 4.435 3.960 0.002 0.000 0.199 27 G HA3 0.474 4.435 3.960 0.002 0.000 0.199 27 G C 1.138 176.049 174.900 0.018 0.000 2.367 27 G CA 1.107 46.222 45.100 0.025 0.000 1.555 27 G HN 2.686 nan 8.290 nan 0.000 0.490 28 G N 0.013 108.822 108.800 0.015 0.000 4.193 28 G HA2 0.508 4.470 3.960 0.002 0.000 0.265 28 G HA3 0.508 4.470 3.960 0.002 0.000 0.265 28 G C -0.677 174.229 174.900 0.011 0.000 3.257 28 G CA 0.005 45.112 45.100 0.013 0.000 0.596 28 G HN 0.595 nan 8.290 nan 0.000 0.281 29 Q N 2.230 122.038 119.800 0.012 0.000 2.721 29 Q HA 0.438 4.779 4.340 0.002 0.000 0.257 29 Q C 0.242 176.247 176.000 0.009 0.000 1.070 29 Q CA -0.904 54.905 55.803 0.010 0.000 0.910 29 Q CB 1.013 29.757 28.738 0.010 0.000 1.163 29 Q HN 0.715 nan 8.270 nan 0.000 0.501 30 I N 0.243 120.818 120.570 0.008 0.000 6.833 30 I HA -0.234 3.937 4.170 0.002 0.000 0.126 30 I C 1.020 177.142 176.117 0.008 0.000 1.831 30 I CA -0.095 61.209 61.300 0.007 0.000 2.037 30 I CB -1.751 36.253 38.000 0.006 0.000 3.551 30 I HN 0.332 nan 8.210 nan 0.000 0.169 31 V N 5.580 125.498 119.914 0.007 0.000 2.307 31 V HA -0.088 4.033 4.120 0.002 0.000 0.245 31 V C 2.043 178.141 176.094 0.007 0.000 1.045 31 V CA 2.546 64.850 62.300 0.008 0.000 1.024 31 V CB -0.100 31.727 31.823 0.007 0.000 0.651 31 V HN 0.983 nan 8.190 nan 0.000 0.449 32 G N -0.278 108.526 108.800 0.006 0.000 3.327 32 G HA2 0.426 4.388 3.960 0.002 0.000 0.218 32 G HA3 0.426 4.388 3.960 0.002 0.000 0.218 32 G C 0.405 175.308 174.900 0.005 0.000 1.261 32 G CA 0.771 45.874 45.100 0.005 0.000 1.438 32 G HN 1.119 nan 8.290 nan 0.000 0.530 33 G N -2.860 105.944 108.800 0.006 0.000 2.316 33 G HA2 0.578 4.539 3.960 0.002 0.000 0.296 33 G HA3 0.578 4.539 3.960 0.002 0.000 0.296 33 G C -0.045 174.859 174.900 0.007 0.000 1.399 33 G CA -0.215 44.888 45.100 0.006 0.000 0.833 33 G HN 0.802 nan 8.290 nan 0.000 0.565 34 V N -1.307 118.612 119.914 0.007 0.000 4.164 34 V HA 0.609 4.730 4.120 0.002 0.000 0.262 34 V C 1.364 177.464 176.094 0.010 0.000 0.858 34 V CA 1.627 63.933 62.300 0.009 0.000 0.792 34 V CB -0.341 31.486 31.823 0.007 0.000 1.143 34 V HN 2.767 nan 8.190 nan 0.000 0.368 35 Y N -1.268 119.039 120.300 0.011 0.000 3.227 35 Y HA 0.485 5.036 4.550 0.002 0.000 0.221 35 Y C -0.254 175.654 175.900 0.014 0.000 0.694 35 Y CA 0.202 58.310 58.100 0.013 0.000 1.204 35 Y CB -0.852 37.617 38.460 0.016 0.000 1.104 35 Y HN 1.215 nan 8.280 nan 0.000 0.511 36 L N 1.559 122.787 121.223 0.008 0.000 3.429 36 L HA 0.794 5.135 4.340 0.002 0.000 0.311 36 L C -0.367 176.502 176.870 -0.002 0.000 1.274 36 L CA -0.176 54.667 54.840 0.004 0.000 1.037 36 L CB 1.226 43.286 42.059 0.002 0.000 1.433 36 L HN 1.385 nan 8.230 nan 0.000 0.614 37 L N 1.643 122.866 121.223 -0.000 0.000 1.353 37 L HA 0.031 4.372 4.340 0.002 0.000 0.600 37 L C -2.648 174.221 176.870 -0.003 0.000 1.000 37 L CA 0.133 54.972 54.840 -0.003 0.000 1.269 37 L CB -0.611 41.444 42.059 -0.007 0.000 2.126 37 L HN 0.296 nan 8.230 nan 0.000 1.071 38 P HA 0.333 nan 4.420 nan 0.000 0.202 38 P C 0.018 177.317 177.300 -0.002 0.000 1.871 38 P CA -0.453 62.646 63.100 -0.001 0.000 1.068 38 P CB 0.422 32.122 31.700 -0.000 0.000 1.818 39 R N 0.605 121.103 120.500 -0.003 0.000 2.371 39 R HA -0.122 4.219 4.340 0.002 0.000 0.289 39 R C -0.149 176.150 176.300 -0.002 0.000 0.958 39 R CA 0.330 56.428 56.100 -0.003 0.000 1.038 39 R CB -0.173 30.124 30.300 -0.005 0.000 0.807 39 R HN 0.196 nan 8.270 nan 0.000 0.431 40 R N 0.000 120.499 120.500 -0.002 0.000 2.786 40 R HA 0.000 4.341 4.340 0.002 0.000 0.208 40 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 40 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 40 R HN 0.000 nan 8.270 nan 0.000 0.535