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 2juu_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSD LVEALYLVCG ERGFFYTKPT 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 F HA 0.000 4.508 4.527 -0.032 0.000 0.279 1 F C 0.000 175.782 175.800 -0.030 0.000 0.967 1 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 1 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 2 V N 3.490 123.415 119.914 0.018 0.000 3.126 2 V HA 0.234 4.345 4.120 -0.015 0.000 0.314 2 V C -0.325 175.774 176.094 0.008 0.000 1.138 2 V CA -1.806 60.482 62.300 -0.019 0.000 1.034 2 V CB 1.439 33.218 31.823 -0.074 0.000 1.075 2 V HN -0.219 7.988 8.190 0.028 0.000 0.442 3 N N 2.717 121.417 118.700 -0.000 0.000 2.294 3 N HA -0.101 4.641 4.740 0.004 0.000 0.248 3 N C -1.238 174.220 175.510 -0.087 0.000 1.242 3 N CA 0.678 53.718 53.050 -0.015 0.000 0.848 3 N CB 0.856 39.342 38.487 -0.002 0.000 1.084 3 N HN 0.396 8.776 8.380 0.000 0.000 0.457 4 Q N -0.527 119.194 119.800 -0.131 0.000 2.832 4 Q HA 0.190 4.186 4.340 -0.574 0.000 0.331 4 Q C -1.707 174.097 176.000 -0.326 0.000 0.833 4 Q CA -0.679 54.898 55.803 -0.376 0.000 0.794 4 Q CB 2.731 31.295 28.738 -0.290 0.000 1.387 4 Q HN 0.233 8.460 8.270 -0.071 0.000 0.508 5 H N 0.265 119.342 119.070 0.013 0.000 2.463 5 H HA 0.574 5.136 4.556 0.011 0.000 0.332 5 H C -0.814 174.520 175.328 0.010 0.000 1.127 5 H CA -0.564 55.491 56.048 0.011 0.000 1.238 5 H CB 0.475 30.243 29.762 0.011 0.000 1.478 5 H HN 0.149 7.798 8.280 -1.051 0.000 0.499 6 L N -1.440 119.850 121.223 0.111 0.000 2.641 6 L HA 0.389 4.767 4.340 0.063 0.000 0.261 6 L C -1.397 175.509 176.870 0.060 0.000 0.926 6 L CA -0.231 54.644 54.840 0.058 0.000 0.917 6 L CB 1.137 43.203 42.059 0.011 0.000 1.361 6 L HN -0.176 8.127 8.230 0.122 0.000 0.417 7 C N 0.113 119.450 119.300 0.062 0.000 2.493 7 C HA 0.340 4.867 4.460 0.112 0.000 0.326 7 C C 1.932 176.967 174.990 0.075 0.000 1.200 7 C CA -1.262 57.810 59.018 0.090 0.000 1.739 7 C CB 2.327 30.122 27.740 0.093 0.000 2.300 7 C HN 0.298 8.560 8.230 0.054 0.000 0.500 8 G N 3.403 112.297 108.800 0.157 0.000 3.130 8 G HA2 -0.608 3.034 3.960 -0.530 0.000 0.309 8 G HA3 -0.608 3.414 3.960 0.103 0.000 0.309 8 G C 0.982 175.776 174.900 -0.177 0.000 1.284 8 G CA 2.744 47.795 45.100 -0.081 0.000 1.295 8 G HN 0.552 9.030 8.290 0.313 0.000 1.019 9 S N 3.840 119.503 115.700 -0.061 0.000 2.492 9 S HA -0.409 4.028 4.470 -0.056 0.000 0.234 9 S C 1.932 176.503 174.600 -0.048 0.000 1.050 9 S CA 3.407 61.580 58.200 -0.046 0.000 1.203 9 S CB -0.372 62.823 63.200 -0.008 0.000 1.161 9 S HN 0.287 8.598 8.310 0.001 0.000 0.417 10 D N -0.048 120.337 120.400 -0.025 0.000 2.378 10 D HA -0.119 4.503 4.640 -0.029 0.000 0.222 10 D C 1.949 178.225 176.300 -0.041 0.000 0.980 10 D CA 2.540 56.525 54.000 -0.025 0.000 0.907 10 D CB -0.168 40.627 40.800 -0.007 0.000 0.899 10 D HN -0.145 8.220 8.370 -0.009 0.000 0.527 11 L N 0.657 121.847 121.223 -0.055 0.000 2.068 11 L HA -0.072 4.233 4.340 -0.058 0.000 0.204 11 L C 1.344 178.102 176.870 -0.187 0.000 1.076 11 L CA 2.957 57.749 54.840 -0.080 0.000 0.753 11 L CB 0.273 42.319 42.059 -0.022 0.000 0.910 11 L HN -0.508 7.433 8.230 -0.050 0.259 0.439 12 V N -3.476 116.302 119.914 -0.227 0.000 2.667 12 V HA -0.371 3.273 4.120 -0.794 0.000 0.252 12 V C 1.848 177.935 176.094 -0.012 0.000 1.065 12 V CA 4.421 66.533 62.300 -0.313 0.000 1.083 12 V CB -1.110 30.737 31.823 0.039 0.000 0.692 12 V HN 0.734 8.673 8.190 -0.215 0.122 0.468 13 E N 1.102 121.328 120.200 0.044 0.000 2.058 13 E HA -0.392 4.044 4.350 0.143 0.000 0.194 13 E C 1.805 178.429 176.600 0.039 0.000 0.997 13 E CA 3.705 60.149 56.400 0.074 0.000 0.801 13 E CB -0.452 29.237 29.700 -0.019 0.000 0.746 13 E HN -0.464 7.857 8.360 -0.023 0.025 0.450 14 A N -0.409 122.377 122.820 -0.056 0.000 1.858 14 A HA -0.254 4.035 4.320 -0.052 0.000 0.216 14 A C 2.326 179.820 177.584 -0.150 0.000 1.190 14 A CA 3.119 55.106 52.037 -0.082 0.000 0.617 14 A CB -0.767 18.180 19.000 -0.088 0.000 0.827 14 A HN -0.635 7.473 8.150 -0.070 0.000 0.443 15 L N -2.324 118.690 121.223 -0.348 0.000 2.081 15 L HA -0.501 3.584 4.340 -0.424 0.000 0.212 15 L C 2.306 178.930 176.870 -0.409 0.000 1.080 15 L CA 3.472 57.917 54.840 -0.659 0.000 0.754 15 L CB -0.353 40.634 42.059 -1.787 0.000 0.893 15 L HN 0.036 7.896 8.230 -0.360 0.155 0.433 16 Y N -0.968 119.186 120.300 -0.243 0.000 2.070 16 Y HA -0.481 4.333 4.550 0.368 -0.043 0.279 16 Y C 2.519 178.438 175.900 0.031 0.000 1.134 16 Y CA 4.335 62.490 58.100 0.092 0.000 1.113 16 Y CB -0.083 38.426 38.460 0.082 0.000 0.981 16 Y HN 0.323 8.296 8.280 -0.089 0.253 0.487 17 L N -2.539 118.783 121.223 0.164 0.000 1.971 17 L HA -0.489 3.898 4.340 0.079 0.000 0.215 17 L C 1.855 178.734 176.870 0.015 0.000 1.072 17 L CA 3.138 58.013 54.840 0.059 0.000 0.758 17 L CB 0.268 42.322 42.059 -0.009 0.000 0.889 17 L HN -0.138 8.187 8.230 0.158 0.000 0.433 18 V N -5.444 114.457 119.914 -0.022 0.000 2.231 18 V HA -0.479 3.615 4.120 -0.044 0.000 0.250 18 V C 1.180 177.274 176.094 0.000 0.000 1.058 18 V CA 3.271 65.552 62.300 -0.032 0.000 1.022 18 V CB -0.328 31.464 31.823 -0.051 0.000 0.640 18 V HN -0.071 8.097 8.190 -0.037 0.000 0.445 19 C N -2.847 116.467 119.300 0.023 0.000 2.617 19 C HA 0.064 4.545 4.460 0.036 0.000 0.297 19 C C 1.143 176.179 174.990 0.077 0.000 1.689 19 C CA 1.220 60.271 59.018 0.055 0.000 2.073 19 C CB 2.049 29.843 27.740 0.090 0.000 1.751 19 C HN -0.081 8.152 8.230 0.005 0.000 0.731 20 G N 0.714 109.580 108.800 0.111 0.000 4.610 20 G HA2 -0.540 3.291 3.960 -0.119 0.000 0.323 20 G HA3 -0.540 3.568 3.960 0.210 -0.021 0.323 20 G C 0.937 175.822 174.900 -0.024 0.000 1.377 20 G CA 1.782 46.928 45.100 0.077 0.000 1.023 20 G HN -0.097 8.292 8.290 0.164 0.000 0.755 21 E N 3.190 123.409 120.200 0.031 0.000 2.472 21 E HA -0.216 4.128 4.350 -0.010 0.000 0.200 21 E C 1.210 177.784 176.600 -0.043 0.000 1.046 21 E CA 1.544 57.942 56.400 -0.004 0.000 0.871 21 E CB -0.350 29.360 29.700 0.017 0.000 0.806 21 E HN -0.269 8.113 8.360 0.065 0.017 0.533 22 R N -3.746 116.735 120.500 -0.033 0.000 2.246 22 R HA 0.004 4.320 4.340 -0.040 0.000 0.199 22 R C 0.248 176.490 176.300 -0.097 0.000 0.984 22 R CA 0.099 56.177 56.100 -0.037 0.000 1.015 22 R CB 0.565 30.872 30.300 0.010 0.000 0.930 22 R HN -0.143 7.948 8.270 -0.003 0.177 0.475 23 G N 0.514 109.192 108.800 -0.203 0.000 2.892 23 G HA2 -0.296 3.123 3.960 -0.902 0.000 0.686 23 G HA3 -0.296 3.438 3.960 -0.376 0.000 0.686 23 G C -1.283 173.428 174.900 -0.315 0.000 1.244 23 G CA 0.015 44.827 45.100 -0.479 0.000 0.947 23 G HN -0.501 7.529 8.290 -0.182 0.151 0.584 24 F N 0.646 120.545 119.950 -0.086 0.000 2.639 24 F HA 0.231 4.763 4.527 0.010 0.000 0.339 24 F C -0.417 175.463 175.800 0.133 0.000 1.071 24 F CA -3.004 55.006 58.000 0.016 0.000 0.994 24 F CB 1.097 40.112 39.000 0.025 0.000 1.341 24 F HN -0.608 6.524 8.300 -1.947 0.000 0.498 25 F N 1.260 121.359 119.950 0.248 0.000 2.219 25 F HA 0.044 4.622 4.527 0.084 0.000 0.294 25 F C -0.632 175.329 175.800 0.269 0.000 1.086 25 F CA -0.137 57.958 58.000 0.159 0.000 1.330 25 F CB 0.123 39.178 39.000 0.092 0.000 1.047 25 F HN -0.061 8.553 8.300 0.523 0.000 0.495 26 Y N -0.163 120.382 120.300 0.409 0.000 2.983 26 Y HA -0.290 4.352 4.550 0.153 0.000 0.185 26 Y C -1.869 174.080 175.900 0.081 0.000 1.476 26 Y CA -0.125 58.120 58.100 0.241 0.000 0.866 26 Y CB -1.622 37.058 38.460 0.366 0.000 1.331 26 Y HN -0.358 8.264 8.280 0.570 0.000 0.403 27 T N 0.757 115.084 114.554 -0.378 0.000 2.904 27 T HA 0.040 4.051 4.350 -0.566 0.000 0.290 27 T C -0.521 173.845 174.700 -0.555 0.000 1.018 27 T CA -0.167 61.593 62.100 -0.567 0.000 1.075 27 T CB 0.885 69.381 68.868 -0.621 0.000 0.986 27 T HN -0.120 7.993 8.240 -0.212 0.000 0.523 28 K N 3.543 123.672 120.400 -0.452 0.000 2.425 28 K HA 0.450 4.576 4.320 -0.324 0.000 0.259 28 K C -1.855 174.628 176.600 -0.195 0.000 0.978 28 K CA -3.319 52.773 56.287 -0.324 0.000 0.883 28 K CB -0.114 32.220 32.500 -0.277 0.000 1.110 28 K HN -0.116 7.896 8.250 -0.396 0.000 0.436 29 P HA 0.261 4.615 4.420 -0.110 0.000 0.252 29 P C -0.919 176.338 177.300 -0.072 0.000 1.727 29 P CA -0.241 62.797 63.100 -0.103 0.000 1.134 29 P CB -0.973 30.678 31.700 -0.082 0.000 1.876 30 T N 0.000 114.513 114.554 -0.069 0.000 3.816 30 T HA 0.000 4.328 4.350 -0.037 0.000 0.228 30 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 30 T CB 0.000 68.844 68.868 -0.041 0.000 0.612 30 T HN 0.000 8.170 8.240 -0.083 0.020 0.658