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 1evr_1_F DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.156 176.094 0.102 0.000 1.182 2 V CA 0.000 62.342 62.300 0.069 0.000 1.235 2 V CB 0.000 31.853 31.823 0.051 0.000 1.184 3 N N 1.251 119.993 118.700 0.070 0.000 2.104 3 N HA -0.184 4.418 4.740 -0.228 0.000 0.190 3 N C 1.702 177.259 175.510 0.077 0.000 1.024 3 N CA 1.903 54.990 53.050 0.063 0.000 0.853 3 N CB -0.144 38.367 38.487 0.040 0.000 1.008 3 N HN 0.540 nan 8.380 nan 0.000 0.424 4 Q N -0.252 119.601 119.800 0.087 0.000 2.119 4 Q HA -0.138 4.065 4.340 -0.228 0.000 0.201 4 Q C 1.883 177.963 176.000 0.133 0.000 0.972 4 Q CA 1.171 57.031 55.803 0.095 0.000 0.847 4 Q CB -0.777 28.013 28.738 0.088 0.000 0.903 4 Q HN 0.615 nan 8.270 nan 0.000 0.433 5 H N 1.156 120.254 119.070 0.046 0.000 2.353 5 H HA -0.024 4.397 4.556 -0.226 0.000 0.300 5 H C 2.014 177.368 175.328 0.044 0.000 1.090 5 H CA 1.494 57.568 56.048 0.044 0.000 1.327 5 H CB -0.179 29.601 29.762 0.030 0.000 1.383 5 H HN 0.094 nan 8.280 nan 0.000 0.508 6 L N -0.974 120.282 121.223 0.055 0.000 2.056 6 L HA -0.192 4.011 4.340 -0.228 0.000 0.207 6 L C 2.985 179.904 176.870 0.081 0.000 1.078 6 L CA 1.162 56.016 54.840 0.024 0.000 0.749 6 L CB -0.750 41.361 42.059 0.087 0.000 0.901 6 L HN 0.480 nan 8.230 nan 0.000 0.433 7 C N 0.724 120.069 119.300 0.074 0.000 2.413 7 C HA -0.113 4.210 4.460 -0.228 0.000 0.276 7 C C 2.917 177.948 174.990 0.067 0.000 1.248 7 C CA 0.993 60.059 59.018 0.080 0.000 1.742 7 C CB -1.288 26.484 27.740 0.053 0.000 2.017 7 C HN 0.643 nan 8.230 nan 0.000 0.481 8 G N -0.600 108.217 108.800 0.029 0.000 2.450 8 G HA2 -0.249 3.574 3.960 -0.228 0.000 0.220 8 G HA3 -0.249 3.574 3.960 -0.228 0.000 0.220 8 G C 1.937 176.745 174.900 -0.154 0.000 1.130 8 G CA 1.281 46.380 45.100 -0.002 0.000 0.760 8 G HN 0.625 nan 8.290 nan 0.000 0.557 9 S N -0.418 115.161 115.700 -0.201 0.000 2.382 9 S HA -0.133 4.200 4.470 -0.228 0.000 0.228 9 S C 2.130 176.555 174.600 -0.293 0.000 1.027 9 S CA 1.278 59.301 58.200 -0.296 0.000 0.991 9 S CB -0.443 62.547 63.200 -0.349 0.000 0.823 9 S HN 0.593 nan 8.310 nan 0.000 0.469 10 H N 0.489 119.482 119.070 -0.127 0.000 2.436 10 H HA 0.117 4.536 4.556 -0.228 0.000 0.294 10 H C 2.164 177.431 175.328 -0.102 0.000 1.048 10 H CA 1.180 57.171 56.048 -0.096 0.000 1.353 10 H CB -0.201 29.523 29.762 -0.065 0.000 1.414 10 H HN 0.362 nan 8.280 nan 0.000 0.536 11 L N 0.866 122.090 121.223 0.001 0.000 2.046 11 L HA -0.163 4.040 4.340 -0.228 0.000 0.208 11 L C 2.789 179.560 176.870 -0.165 0.000 1.077 11 L CA 1.170 55.985 54.840 -0.042 0.000 0.747 11 L CB -0.306 41.768 42.059 0.025 0.000 0.896 11 L HN 0.158 nan 8.230 nan 0.000 0.432 12 V N -2.898 116.851 119.914 -0.276 0.000 2.515 12 V HA -0.250 3.733 4.120 -0.228 0.000 0.250 12 V C 2.188 178.122 176.094 -0.266 0.000 1.058 12 V CA 1.927 64.003 62.300 -0.373 0.000 1.064 12 V CB -0.749 30.849 31.823 -0.375 0.000 0.675 12 V HN 0.546 nan 8.190 nan 0.000 0.461 13 E N 1.208 121.307 120.200 -0.168 0.000 2.106 13 E HA -0.131 4.082 4.350 -0.228 0.000 0.192 13 E C 2.180 178.765 176.600 -0.024 0.000 0.984 13 E CA 1.327 57.680 56.400 -0.078 0.000 0.806 13 E CB -0.319 29.324 29.700 -0.095 0.000 0.750 13 E HN 0.680 nan 8.360 nan 0.000 0.458 14 A N 1.075 123.860 122.820 -0.060 0.000 1.930 14 A HA -0.101 4.082 4.320 -0.228 0.000 0.217 14 A C 2.190 179.712 177.584 -0.103 0.000 1.175 14 A CA 0.882 52.892 52.037 -0.045 0.000 0.627 14 A CB -0.573 18.408 19.000 -0.032 0.000 0.815 14 A HN 0.312 nan 8.150 nan 0.000 0.443 15 L N -2.034 119.041 121.223 -0.247 0.000 2.083 15 L HA -0.202 4.001 4.340 -0.228 0.000 0.209 15 L C 2.586 179.253 176.870 -0.339 0.000 1.083 15 L CA 1.762 56.344 54.840 -0.430 0.000 0.752 15 L CB -0.615 40.869 42.059 -0.959 0.000 0.899 15 L HN 0.610 nan 8.230 nan 0.000 0.433 16 Y N 0.656 120.751 120.300 -0.343 0.000 2.181 16 Y HA -0.226 4.346 4.550 0.038 0.000 0.288 16 Y C 2.273 178.195 175.900 0.036 0.000 1.146 16 Y CA 1.523 59.639 58.100 0.026 0.000 1.164 16 Y CB -0.074 38.437 38.460 0.085 0.000 0.982 16 Y HN 0.018 nan 8.280 nan 0.000 0.515 17 L N -1.589 119.641 121.223 0.013 0.000 2.131 17 L HA -0.124 4.079 4.340 -0.228 0.000 0.206 17 L C 2.238 179.064 176.870 -0.073 0.000 1.087 17 L CA 0.605 55.416 54.840 -0.048 0.000 0.767 17 L CB -0.518 41.562 42.059 0.036 0.000 0.917 17 L HN 0.073 nan 8.230 nan 0.000 0.441 18 V N -0.984 118.897 119.914 -0.055 0.000 2.379 18 V HA -0.248 3.735 4.120 -0.228 0.000 0.245 18 V C 2.374 178.449 176.094 -0.032 0.000 1.044 18 V CA 1.583 63.859 62.300 -0.039 0.000 1.036 18 V CB -0.263 31.540 31.823 -0.033 0.000 0.664 18 V HN 0.540 nan 8.190 nan 0.000 0.453 19 C N -0.165 119.123 119.300 -0.020 0.000 2.468 19 C HA 0.393 4.716 4.460 -0.228 0.000 0.277 19 C C 1.943 176.922 174.990 -0.018 0.000 1.400 19 C CA -0.003 59.032 59.018 0.029 0.000 1.770 19 C CB -1.492 26.342 27.740 0.158 0.000 1.905 19 C HN 0.811 nan 8.230 nan 0.000 0.519 20 G N 2.158 110.891 108.800 -0.112 0.000 2.582 20 G HA2 -0.356 3.467 3.960 -0.228 0.000 0.288 20 G HA3 -0.356 3.467 3.960 -0.228 0.000 0.288 20 G C 0.525 175.354 174.900 -0.117 0.000 1.247 20 G CA 0.978 45.986 45.100 -0.153 0.000 0.972 20 G HN 0.545 nan 8.290 nan 0.000 0.557 21 E N 0.893 121.051 120.200 -0.070 0.000 2.472 21 E HA 0.084 4.297 4.350 -0.228 0.000 0.200 21 E C 2.249 178.842 176.600 -0.010 0.000 1.046 21 E CA 1.286 57.663 56.400 -0.037 0.000 0.871 21 E CB -0.217 29.469 29.700 -0.023 0.000 0.806 21 E HN 0.655 nan 8.360 nan 0.000 0.533 22 R N 0.768 121.268 120.500 0.001 0.000 2.092 22 R HA 0.118 4.321 4.340 -0.228 0.000 0.231 22 R C 1.063 177.389 176.300 0.043 0.000 1.119 22 R CA 0.802 56.916 56.100 0.024 0.000 0.970 22 R CB -0.521 29.802 30.300 0.037 0.000 0.864 22 R HN 0.290 nan 8.270 nan 0.000 0.440 23 G N 0.275 109.116 108.800 0.068 0.000 2.728 23 G HA2 -0.178 3.645 3.960 -0.228 0.000 0.294 23 G HA3 -0.178 3.645 3.960 -0.228 0.000 0.294 23 G C -0.451 174.567 174.900 0.196 0.000 1.342 23 G CA -0.249 44.889 45.100 0.065 0.000 0.866 23 G HN 0.334 nan 8.290 nan 0.000 0.534 24 F N -3.382 116.643 119.950 0.125 0.000 2.831 24 F HA 0.851 5.219 4.527 -0.265 0.000 0.318 24 F C -1.312 174.647 175.800 0.265 0.000 1.174 24 F CA -2.067 56.034 58.000 0.168 0.000 0.918 24 F CB 1.267 40.356 39.000 0.149 0.000 1.364 24 F HN 0.824 nan 8.300 nan 0.000 0.475 25 F N 2.092 122.256 119.950 0.357 0.000 2.493 25 F HA 0.559 4.946 4.527 -0.234 0.000 0.329 25 F C -1.707 174.337 175.800 0.407 0.000 1.126 25 F CA -1.303 56.835 58.000 0.231 0.000 0.937 25 F CB 1.469 40.542 39.000 0.122 0.000 1.146 25 F HN 0.554 nan 8.300 nan 0.000 0.442 26 Y N 4.803 125.088 120.300 -0.024 0.000 2.345 26 Y HA 0.520 4.934 4.550 -0.227 0.000 0.331 26 Y C -0.738 175.048 175.900 -0.190 0.000 0.959 26 Y CA -0.783 57.346 58.100 0.047 0.000 1.204 26 Y CB 1.275 39.848 38.460 0.188 0.000 1.135 26 Y HN 0.604 nan 8.280 nan 0.000 0.477 27 T N 5.751 119.927 114.554 -0.631 0.000 3.089 27 T HA 0.297 4.510 4.350 -0.228 0.000 0.340 27 T C -2.035 172.387 174.700 -0.463 0.000 1.008 27 T CA -1.244 60.564 62.100 -0.486 0.000 1.096 27 T CB 1.316 70.056 68.868 -0.214 0.000 1.024 27 T HN 0.517 nan 8.240 nan 0.000 0.477 28 P HA 0.095 nan 4.420 nan 0.000 0.215 28 P C 0.967 178.189 177.300 -0.129 0.000 1.157 28 P CA 0.897 63.817 63.100 -0.300 0.000 0.856 28 P CB -0.142 31.448 31.700 -0.184 0.000 0.786 29 K N 0.000 120.343 120.400 -0.095 0.000 2.780 29 K HA 0.000 4.183 4.320 -0.228 0.000 0.191 29 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 29 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 29 K HN 0.000 nan 8.250 nan 0.000 0.543