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 1m4f_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTHFPIcIFc cGCCHRSKcG MccKT 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 D HA 0.000 4.664 4.640 0.040 0.000 0.175 1 D C 0.000 176.336 176.300 0.060 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 T N 3.843 118.431 114.554 0.056 0.000 2.928 2 T HA 0.062 4.467 4.350 0.092 0.000 0.305 2 T C 0.129 174.910 174.700 0.135 0.000 1.035 2 T CA 0.575 62.724 62.100 0.082 0.000 1.145 2 T CB 1.009 69.904 68.868 0.045 0.000 0.963 2 T HN -0.246 8.016 8.240 0.036 0.000 0.545 3 H N 4.445 123.563 119.070 0.080 0.000 2.387 3 H HA -0.187 4.420 4.556 0.084 0.000 0.299 3 H C 0.122 175.576 175.328 0.211 0.000 1.090 3 H CA 1.910 58.024 56.048 0.110 0.000 1.332 3 H CB 0.407 30.224 29.762 0.093 0.000 1.386 3 H HN 0.338 8.770 8.280 0.254 0.000 0.516 4 F N -2.161 117.774 119.950 -0.025 0.000 2.664 4 F HA 0.337 4.785 4.527 -0.132 0.000 0.353 4 F C -2.447 173.344 175.800 -0.015 0.000 1.498 4 F CA -3.696 54.259 58.000 -0.076 0.000 1.109 4 F CB -0.081 38.879 39.000 -0.066 0.000 1.728 4 F HN -0.544 7.902 8.300 0.261 0.011 0.580 5 P HA 0.106 4.414 4.420 -0.185 0.000 0.339 5 P C -0.615 176.485 177.300 -0.333 0.000 1.376 5 P CA -0.423 62.557 63.100 -0.200 0.000 0.797 5 P CB 0.923 32.577 31.700 -0.076 0.000 1.872 6 I N -8.136 112.319 120.570 -0.192 0.000 2.480 6 I HA 0.010 4.035 4.170 -0.240 0.000 0.251 6 I C 0.074 176.131 176.117 -0.100 0.000 1.124 6 I CA 0.537 61.737 61.300 -0.166 0.000 1.444 6 I CB 0.394 38.338 38.000 -0.094 0.000 1.098 6 I HN 0.042 8.177 8.210 -0.126 0.000 0.428 7 c N -2.267 116.304 118.600 -0.050 0.000 4.350 7 c HA -0.290 4.304 4.570 0.021 -0.011 0.302 7 c C 0.250 174.368 174.090 0.047 0.000 1.390 7 c CA 0.516 56.851 56.329 0.011 0.000 2.016 7 c CB -2.900 39.628 42.510 0.030 0.000 1.271 7 c HN -0.014 8.183 8.230 -0.055 0.000 0.760 8 I N -4.296 116.295 120.570 0.035 0.000 2.668 8 I HA -0.001 4.216 4.170 0.078 0.000 0.285 8 I C 0.350 176.544 176.117 0.129 0.000 1.168 8 I CA 0.112 61.452 61.300 0.068 0.000 1.424 8 I CB 0.386 38.405 38.000 0.031 0.000 1.377 8 I HN -0.680 7.525 8.210 0.007 0.009 0.560 9 F N 9.176 129.124 119.950 -0.004 0.000 2.607 9 F HA -0.215 4.314 4.527 0.003 0.000 0.374 9 F C -0.578 175.224 175.800 0.003 0.000 1.104 9 F CA 0.297 58.298 58.000 0.002 0.000 1.296 9 F CB 0.351 39.353 39.000 0.003 0.000 1.085 9 F HN -0.102 8.362 8.300 0.273 0.000 0.584 10 c N 5.251 123.501 118.600 -0.584 0.000 2.887 10 c HA 0.208 4.492 4.570 -0.478 0.000 0.379 10 c C -1.138 172.621 174.090 -0.553 0.000 1.064 10 c CA -1.989 54.046 56.329 -0.489 0.000 1.282 10 c CB 0.155 42.552 42.510 -0.188 0.000 1.749 10 c HN 0.175 8.050 8.230 -0.591 0.000 0.489 11 c N 3.938 122.180 118.600 -0.597 0.000 2.566 11 c HA -0.036 4.327 4.570 -0.346 0.000 0.393 11 c C 0.900 174.885 174.090 -0.174 0.000 1.309 11 c CA 0.649 56.762 56.329 -0.359 0.000 1.801 11 c CB -0.032 42.316 42.510 -0.270 0.000 2.493 11 c HN 0.662 8.523 8.230 -0.616 0.000 0.575 12 G N 4.459 113.198 108.800 -0.102 0.000 2.526 12 G HA2 -0.048 3.894 3.960 -0.029 0.000 0.293 12 G HA3 -0.048 4.161 3.960 -0.013 -0.258 0.293 12 G C -0.031 174.840 174.900 -0.048 0.000 0.882 12 G CA 0.125 45.199 45.100 -0.043 0.000 1.656 12 G HN 0.321 8.451 8.290 -0.094 0.104 0.474 13 C N 2.075 121.334 119.300 -0.068 0.000 2.476 13 C HA -0.255 4.167 4.460 -0.063 0.000 0.278 13 C C 0.145 175.084 174.990 -0.086 0.000 1.274 13 C CA 1.762 60.734 59.018 -0.076 0.000 1.713 13 C CB -0.928 26.759 27.740 -0.089 0.000 2.039 13 C HN -0.145 8.042 8.230 -0.073 0.000 0.484 14 C N -2.039 117.179 119.300 -0.136 0.000 2.508 14 C HA 0.100 4.490 4.460 -0.117 0.000 0.407 14 C C 1.209 176.107 174.990 -0.153 0.000 1.494 14 C CA -0.256 58.654 59.018 -0.181 0.000 2.531 14 C CB 0.366 27.933 27.740 -0.290 0.000 2.480 14 C HN -0.338 7.798 8.230 -0.157 0.000 0.614 15 H N 0.772 119.829 119.070 -0.021 0.000 2.419 15 H HA -0.199 4.349 4.556 -0.014 0.000 0.297 15 H C 0.289 175.608 175.328 -0.015 0.000 1.044 15 H CA 1.686 57.724 56.048 -0.017 0.000 1.178 15 H CB 0.106 29.857 29.762 -0.018 0.000 1.407 15 H HN 0.158 8.180 8.280 -0.431 0.000 0.574 16 R N -0.166 120.417 120.500 0.138 0.000 2.202 16 R HA 0.037 4.409 4.340 0.053 0.000 0.334 16 R C 0.305 176.621 176.300 0.027 0.000 1.036 16 R CA -0.376 55.761 56.100 0.061 0.000 0.878 16 R CB -0.122 30.207 30.300 0.048 0.000 1.067 16 R HN 0.092 8.477 8.270 0.191 0.000 0.457 17 S N 6.064 121.773 115.700 0.015 0.000 3.544 17 S HA 0.037 4.688 4.470 -0.010 -0.187 0.227 17 S C -0.831 173.772 174.600 0.005 0.000 1.387 17 S CA 0.645 58.846 58.200 0.001 0.000 1.182 17 S CB -1.366 61.834 63.200 0.000 0.000 1.243 17 S HN 0.436 8.758 8.310 0.019 0.000 0.467 18 K N -1.566 118.837 120.400 0.006 0.000 2.543 18 K HA 0.201 4.531 4.320 0.018 0.000 0.255 18 K C -1.403 175.199 176.600 0.004 0.000 0.934 18 K CA -1.445 54.850 56.287 0.014 0.000 0.810 18 K CB 2.459 34.973 32.500 0.024 0.000 1.315 18 K HN -0.065 8.083 8.250 0.003 0.104 0.433 19 c N 1.984 120.598 118.600 0.023 0.000 2.644 19 c HA -0.099 4.482 4.570 -0.107 -0.076 0.417 19 c C 0.593 174.729 174.090 0.078 0.000 1.304 19 c CA 0.900 57.236 56.329 0.012 0.000 2.035 19 c CB -1.718 40.877 42.510 0.143 0.000 2.673 19 c HN 0.561 8.818 8.230 0.044 0.000 0.602 20 G N 3.489 112.307 108.800 0.029 0.000 2.667 20 G HA2 0.188 4.267 3.960 0.198 0.000 0.294 20 G HA3 0.188 4.187 3.960 0.064 0.000 0.294 20 G C -2.526 172.440 174.900 0.111 0.000 1.467 20 G CA -0.333 44.834 45.100 0.112 0.000 0.852 20 G HN -0.293 7.900 8.290 -0.161 0.000 0.521 21 M N 0.869 120.583 119.600 0.190 0.000 2.217 21 M HA -0.073 4.558 4.480 0.252 0.000 0.352 21 M C 0.639 176.985 176.300 0.076 0.000 1.376 21 M CA 0.742 56.149 55.300 0.178 0.000 1.107 21 M CB 0.728 33.425 32.600 0.162 0.000 1.723 21 M HN 0.007 8.406 8.290 0.181 0.000 0.461 22 c N 7.159 125.787 118.600 0.047 0.000 3.305 22 c HA 0.059 4.635 4.570 0.010 0.000 0.566 22 c C 0.974 175.072 174.090 0.014 0.000 1.178 22 c CA 0.937 57.275 56.329 0.015 0.000 1.317 22 c CB -3.323 39.184 42.510 -0.004 0.000 1.634 22 c HN 0.609 8.773 8.230 0.059 0.101 0.643 23 c N 2.098 120.712 118.600 0.023 0.000 2.413 23 c HA -0.309 4.362 4.570 0.001 -0.100 0.277 23 c C 0.574 174.666 174.090 0.002 0.000 1.228 23 c CA 2.717 59.053 56.329 0.012 0.000 1.731 23 c CB -0.625 41.901 42.510 0.026 0.000 2.042 23 c HN 0.112 8.282 8.230 0.035 0.081 0.468 24 K N -0.761 119.643 120.400 0.007 0.000 3.018 24 K HA -0.056 4.371 4.320 0.005 -0.104 0.341 24 K C -0.049 176.548 176.600 -0.006 0.000 1.018 24 K CA 0.847 57.136 56.287 0.003 0.000 1.146 24 K CB 0.856 33.358 32.500 0.004 0.000 1.160 24 K HN 0.036 8.293 8.250 0.012 0.000 0.471 25 T N 0.000 114.549 114.554 -0.009 0.000 0.000 25 T HA 0.000 4.342 4.350 -0.013 0.000 0.000 25 T CA 0.000 62.092 62.100 -0.013 0.000 0.000 25 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 25 T HN 0.000 8.235 8.240 -0.008 0.000 0.000