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 2hh4_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCXSD 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 4.519 4.527 -0.013 0.000 0.279 1 F C 0.000 175.789 175.800 -0.019 0.000 0.967 1 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 1 F CB 0.000 38.994 39.000 -0.009 0.000 1.145 2 V N -4.642 115.397 119.914 0.208 0.000 3.184 2 V HA 0.297 4.478 4.120 0.102 0.000 0.214 2 V C -0.452 175.653 176.094 0.019 0.000 1.570 2 V CA 0.469 62.849 62.300 0.134 0.000 1.160 2 V CB 0.890 32.829 31.823 0.194 0.000 1.098 2 V HN -0.246 7.957 8.190 0.021 0.000 0.483 3 N N 1.414 120.098 118.700 -0.026 0.000 2.727 3 N HA -0.181 4.508 4.740 -0.086 0.000 0.251 3 N C -1.199 174.262 175.510 -0.082 0.000 1.040 3 N CA 1.619 54.629 53.050 -0.068 0.000 0.712 3 N CB -0.736 37.709 38.487 -0.070 0.000 0.912 3 N HN 0.548 8.906 8.380 -0.035 0.000 0.545 4 Q N -1.277 118.474 119.800 -0.082 0.000 3.353 4 Q HA 0.178 4.349 4.340 -0.281 0.000 0.302 4 Q C -1.217 174.691 176.000 -0.153 0.000 0.991 4 Q CA -0.786 54.898 55.803 -0.198 0.000 0.827 4 Q CB 0.983 29.611 28.738 -0.182 0.000 1.694 4 Q HN -0.164 8.087 8.270 -0.030 0.000 0.458 5 H N -0.294 118.778 119.070 0.004 0.000 2.848 5 H HA -0.015 4.532 4.556 -0.014 0.000 0.341 5 H C -0.444 174.879 175.328 -0.009 0.000 1.060 5 H CA -0.021 56.023 56.048 -0.008 0.000 1.444 5 H CB 0.316 30.071 29.762 -0.012 0.000 1.446 5 H HN 0.059 8.001 8.280 -0.564 0.000 0.583 6 L N 4.087 125.368 121.223 0.097 0.000 2.433 6 L HA 0.162 4.523 4.340 0.034 0.000 0.256 6 L C -1.455 175.392 176.870 -0.038 0.000 1.063 6 L CA -0.112 54.742 54.840 0.024 0.000 0.922 6 L CB -0.382 41.681 42.059 0.006 0.000 1.238 6 L HN 0.271 8.562 8.230 0.102 0.000 0.466 10 D N 3.854 124.268 120.400 0.022 0.000 2.320 10 D HA 0.095 4.757 4.640 0.037 0.000 0.228 10 D C 0.738 177.043 176.300 0.009 0.000 0.978 10 D CA 2.216 56.230 54.000 0.023 0.000 0.905 10 D CB 0.487 41.302 40.800 0.026 0.000 1.051 10 D HN 0.065 8.339 8.370 -0.005 0.092 0.471 11 L N -1.099 120.094 121.223 -0.051 0.000 2.275 11 L HA -0.084 4.232 4.340 -0.042 0.000 0.215 11 L C 0.827 177.631 176.870 -0.110 0.000 1.119 11 L CA 3.057 57.838 54.840 -0.099 0.000 0.790 11 L CB -0.782 41.157 42.059 -0.199 0.000 0.919 11 L HN -0.555 7.535 8.230 -0.073 0.096 0.443 12 V N -0.341 119.536 119.914 -0.062 0.000 2.323 12 V HA -0.223 3.894 4.120 -0.005 0.000 0.244 12 V C 1.864 178.040 176.094 0.137 0.000 1.041 12 V CA 3.439 65.775 62.300 0.060 0.000 1.025 12 V CB -0.354 31.617 31.823 0.247 0.000 0.656 12 V HN -0.414 7.780 8.190 -0.056 -0.038 0.451 13 E N 0.233 120.536 120.200 0.171 0.000 2.068 13 E HA -0.559 3.956 4.350 0.276 0.000 0.207 13 E C 1.776 178.458 176.600 0.137 0.000 1.032 13 E CA 3.556 60.064 56.400 0.179 0.000 0.839 13 E CB -0.256 29.494 29.700 0.083 0.000 0.758 13 E HN -0.646 7.590 8.360 0.124 0.198 0.457 14 A N -0.498 122.364 122.820 0.071 0.000 1.842 14 A HA -0.308 4.063 4.320 0.084 0.000 0.217 14 A C 2.140 179.741 177.584 0.029 0.000 1.206 14 A CA 3.130 55.211 52.037 0.073 0.000 0.630 14 A CB -0.861 18.202 19.000 0.104 0.000 0.839 14 A HN -0.430 7.754 8.150 0.057 0.000 0.447 15 L N -1.760 119.397 121.223 -0.109 0.000 2.085 15 L HA -0.456 3.722 4.340 -0.270 0.000 0.218 15 L C 2.734 179.540 176.870 -0.107 0.000 1.080 15 L CA 3.105 57.740 54.840 -0.342 0.000 0.776 15 L CB -1.335 40.123 42.059 -1.003 0.000 0.891 15 L HN -0.447 7.717 8.230 -0.110 0.000 0.437 16 Y N -1.436 118.949 120.300 0.142 0.000 2.163 16 Y HA -0.337 4.455 4.550 0.404 0.000 0.288 16 Y C 2.209 178.183 175.900 0.123 0.000 1.136 16 Y CA 4.165 62.418 58.100 0.256 0.000 1.147 16 Y CB -0.261 38.340 38.460 0.234 0.000 0.987 16 Y HN 0.338 8.570 8.280 0.111 0.115 0.509 17 L N -5.195 116.173 121.223 0.241 0.000 2.509 17 L HA 0.039 4.457 4.340 0.131 0.000 0.222 17 L C 1.605 178.537 176.870 0.102 0.000 1.123 17 L CA 2.559 57.480 54.840 0.135 0.000 0.856 17 L CB -0.544 41.562 42.059 0.078 0.000 0.985 17 L HN -0.341 8.031 8.230 0.237 0.000 0.456 18 V N -1.037 118.934 119.914 0.095 0.000 2.436 18 V HA -0.195 3.972 4.120 0.078 0.000 0.240 18 V C 1.166 177.289 176.094 0.048 0.000 1.040 18 V CA 2.878 65.218 62.300 0.067 0.000 1.052 18 V CB 0.419 32.269 31.823 0.045 0.000 0.707 18 V HN 0.298 8.300 8.190 0.102 0.250 0.469 19 C N -1.959 117.368 119.300 0.046 0.000 2.367 19 C HA -0.268 4.193 4.460 0.002 0.000 0.276 19 C C 0.589 175.614 174.990 0.058 0.000 1.195 19 C CA 2.185 61.230 59.018 0.044 0.000 1.756 19 C CB -0.444 27.359 27.740 0.106 0.000 2.046 19 C HN 0.100 8.219 8.230 0.044 0.137 0.453 20 G N -1.283 107.571 108.800 0.091 0.000 2.247 20 G HA2 -0.226 3.776 3.960 0.071 0.000 0.111 20 G HA3 -0.226 3.765 3.960 0.051 0.000 0.111 20 G C -1.024 173.921 174.900 0.075 0.000 1.045 20 G CA -0.286 44.857 45.100 0.071 0.000 0.715 20 G HN -0.643 7.725 8.290 0.130 0.000 0.485 21 E N -3.744 116.524 120.200 0.114 0.000 2.476 21 E HA -0.587 3.849 4.350 0.143 0.000 0.251 21 E C -0.392 176.244 176.600 0.060 0.000 1.130 21 E CA 1.112 57.570 56.400 0.097 0.000 0.736 21 E CB -1.444 28.290 29.700 0.057 0.000 1.298 21 E HN -0.064 8.392 8.360 0.161 0.000 0.400 22 R N -1.285 119.249 120.500 0.057 0.000 2.662 22 R HA 0.154 4.505 4.340 0.018 0.000 0.396 22 R C -0.622 175.670 176.300 -0.012 0.000 1.096 22 R CA -1.113 55.000 56.100 0.022 0.000 1.081 22 R CB 0.632 30.945 30.300 0.022 0.000 1.382 22 R HN -0.326 7.979 8.270 0.084 0.015 0.580 23 G N -1.139 107.630 108.800 -0.051 0.000 2.955 23 G HA2 -0.262 3.456 3.960 -0.402 0.000 0.604 23 G HA3 -0.262 3.597 3.960 -0.168 0.000 0.604 23 G C -1.345 173.408 174.900 -0.245 0.000 1.572 23 G CA -0.072 44.892 45.100 -0.227 0.000 1.016 23 G HN -0.296 7.930 8.290 0.003 0.065 0.569 24 F N -2.195 117.591 119.950 -0.273 0.000 3.016 24 F HA 0.241 4.329 4.527 -0.732 0.000 0.324 24 F C -2.026 173.495 175.800 -0.466 0.000 1.196 24 F CA -2.128 55.530 58.000 -0.570 0.000 0.929 24 F CB 1.161 39.770 39.000 -0.652 0.000 1.440 24 F HN -0.283 7.428 8.300 -0.981 0.000 0.505 25 F N -2.954 117.045 119.950 0.082 0.000 2.749 25 F HA 0.238 4.718 4.527 -0.079 0.000 0.339 25 F C -2.367 173.382 175.800 -0.086 0.000 1.211 25 F CA -0.827 57.145 58.000 -0.045 0.000 1.099 25 F CB 0.125 39.113 39.000 -0.020 0.000 1.359 25 F HN -0.176 7.708 8.300 -0.693 0.000 0.549 26 Y N 3.306 123.765 120.300 0.266 0.000 3.061 26 Y HA -0.041 4.523 4.550 0.025 0.000 0.515 26 Y C 0.479 176.468 175.900 0.149 0.000 1.442 26 Y CA -0.330 57.836 58.100 0.111 0.000 2.148 26 Y CB -0.033 38.454 38.460 0.046 0.000 1.741 26 Y HN 0.029 8.292 8.280 -0.029 0.000 0.678 27 T N -1.714 113.019 114.554 0.298 0.000 2.849 27 T HA -0.113 4.335 4.350 0.163 0.000 0.230 27 T C -0.430 174.359 174.700 0.148 0.000 1.071 27 T CA 0.271 62.477 62.100 0.175 0.000 1.559 27 T CB 0.750 69.684 68.868 0.110 0.000 1.141 27 T HN -0.323 8.115 8.240 0.331 0.000 0.417 28 K N -0.136 120.337 120.400 0.121 0.000 3.834 28 K HA -0.164 4.198 4.320 0.070 0.000 0.276 28 K C -1.882 174.755 176.600 0.062 0.000 0.850 28 K CA -0.092 56.249 56.287 0.090 0.000 0.704 28 K CB -1.468 31.099 32.500 0.111 0.000 1.644 28 K HN 0.082 8.400 8.250 0.114 0.000 0.440 29 P HA -0.016 4.414 4.420 0.017 0.000 0.266 29 P C -0.340 176.967 177.300 0.010 0.000 1.419 29 P CA -0.038 63.076 63.100 0.024 0.000 1.112 29 P CB -0.890 30.824 31.700 0.023 0.000 1.438 30 T N 0.000 114.554 114.554 -0.001 0.000 3.816 30 T HA 0.000 4.342 4.350 -0.013 0.000 0.228 30 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 30 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 30 T HN 0.000 8.236 8.240 -0.007 0.000 0.658