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 3ir0_1_P DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.002 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 1 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 2 V N 1.403 121.317 119.914 0.000 0.000 2.372 2 V HA 0.339 4.459 4.120 -0.000 0.000 0.261 2 V C 0.289 176.387 176.094 0.007 0.000 1.055 2 V CA -1.127 61.175 62.300 0.005 0.000 0.930 2 V CB 0.258 32.087 31.823 0.009 0.000 1.031 2 V HN 0.761 nan 8.190 nan 0.000 0.479 3 N N 4.434 123.137 118.700 0.005 0.000 2.288 3 N HA 0.169 4.909 4.740 -0.000 0.000 0.237 3 N C 0.003 175.529 175.510 0.027 0.000 1.311 3 N CA -0.420 52.634 53.050 0.007 0.000 0.909 3 N CB 0.611 39.098 38.487 -0.000 0.000 1.167 3 N HN 0.825 nan 8.380 nan 0.000 0.476 4 Q N 0.015 119.836 119.800 0.035 0.000 2.207 4 Q HA 0.261 4.601 4.340 -0.000 0.000 0.237 4 Q C -0.199 175.870 176.000 0.116 0.000 0.998 4 Q CA -0.553 55.302 55.803 0.087 0.000 0.951 4 Q CB 0.389 29.149 28.738 0.037 0.000 1.213 4 Q HN 0.491 nan 8.270 nan 0.000 0.499 5 H N 0.630 119.690 119.070 -0.017 0.000 3.187 5 H HA 0.086 4.642 4.556 0.000 0.000 0.286 5 H C -0.430 174.888 175.328 -0.016 0.000 0.944 5 H CA 0.306 56.348 56.048 -0.010 0.000 1.429 5 H CB -0.127 29.629 29.762 -0.009 0.000 1.483 5 H HN 0.199 nan 8.280 nan 0.000 0.555 6 L N 4.563 125.845 121.223 0.099 0.000 2.341 6 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 6 L C -0.341 176.583 176.870 0.090 0.000 1.005 6 L CA -0.485 54.405 54.840 0.083 0.000 0.818 6 L CB 1.651 43.737 42.059 0.044 0.000 1.259 6 L HN 0.615 nan 8.230 nan 0.000 0.418 7 C N 1.122 120.490 119.300 0.114 0.000 3.154 7 C HA 0.909 5.369 4.460 -0.000 0.000 0.312 7 C C 1.064 176.106 174.990 0.087 0.000 1.349 7 C CA -0.037 59.046 59.018 0.109 0.000 1.518 7 C CB 1.057 28.871 27.740 0.124 0.000 1.934 7 C HN 1.115 nan 8.230 nan 0.000 0.462 8 G N 2.083 110.922 108.800 0.065 0.000 2.611 8 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.301 8 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.301 8 G C 1.043 175.874 174.900 -0.115 0.000 1.233 8 G CA 1.075 46.179 45.100 0.006 0.000 0.993 8 G HN 1.602 nan 8.290 nan 0.000 0.553 9 S N -0.799 114.807 115.700 -0.158 0.000 2.470 9 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 9 S C 1.696 176.138 174.600 -0.265 0.000 1.006 9 S CA 1.492 59.549 58.200 -0.239 0.000 0.934 9 S CB -0.245 62.803 63.200 -0.254 0.000 0.778 9 S HN 0.686 nan 8.310 nan 0.000 0.517 10 H N 0.981 120.010 119.070 -0.067 0.000 2.423 10 H HA 0.115 4.671 4.556 -0.000 0.000 0.297 10 H C 2.107 177.383 175.328 -0.086 0.000 1.075 10 H CA 1.323 57.336 56.048 -0.059 0.000 1.342 10 H CB -0.344 29.398 29.762 -0.033 0.000 1.395 10 H HN 0.342 nan 8.280 nan 0.000 0.530 11 L N 1.457 122.681 121.223 0.002 0.000 2.056 11 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 11 L C 2.468 179.209 176.870 -0.215 0.000 1.078 11 L CA 1.176 55.968 54.840 -0.081 0.000 0.749 11 L CB -0.694 41.330 42.059 -0.058 0.000 0.901 11 L HN 0.126 nan 8.230 nan 0.000 0.433 12 V N -3.896 115.833 119.914 -0.309 0.000 2.719 12 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 12 V C 2.298 178.264 176.094 -0.214 0.000 1.065 12 V CA 1.175 63.264 62.300 -0.352 0.000 1.086 12 V CB -0.915 30.724 31.823 -0.307 0.000 0.700 12 V HN 0.413 nan 8.190 nan 0.000 0.467 13 E N 1.403 121.532 120.200 -0.117 0.000 2.085 13 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 13 E C 2.407 178.995 176.600 -0.018 0.000 0.994 13 E CA 1.753 58.137 56.400 -0.027 0.000 0.801 13 E CB -0.341 29.349 29.700 -0.016 0.000 0.743 13 E HN 0.705 nan 8.360 nan 0.000 0.453 14 A N 1.109 123.883 122.820 -0.078 0.000 1.933 14 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 14 A C 2.304 179.762 177.584 -0.210 0.000 1.175 14 A CA 1.010 52.985 52.037 -0.103 0.000 0.628 14 A CB -0.633 18.316 19.000 -0.085 0.000 0.814 14 A HN 0.154 nan 8.150 nan 0.000 0.444 15 L N -2.043 118.944 121.223 -0.394 0.000 2.017 15 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 15 L C 2.578 179.081 176.870 -0.611 0.000 1.073 15 L CA 1.874 56.294 54.840 -0.700 0.000 0.745 15 L CB -0.647 40.547 42.059 -1.441 0.000 0.894 15 L HN 0.626 nan 8.230 nan 0.000 0.432 16 Y N 0.435 120.420 120.300 -0.525 0.000 2.053 16 Y HA -0.334 4.216 4.550 -0.000 0.000 0.277 16 Y C 2.367 178.247 175.900 -0.034 0.000 1.159 16 Y CA 1.864 59.943 58.100 -0.035 0.000 1.125 16 Y CB -0.446 38.072 38.460 0.097 0.000 0.969 16 Y HN 0.017 nan 8.280 nan 0.000 0.492 17 L N -0.933 120.164 121.223 -0.209 0.000 2.056 17 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 17 L C 2.318 179.052 176.870 -0.227 0.000 1.078 17 L CA 1.277 55.970 54.840 -0.246 0.000 0.749 17 L CB -0.411 41.624 42.059 -0.039 0.000 0.901 17 L HN 0.206 nan 8.230 nan 0.000 0.433 18 V N -1.341 118.463 119.914 -0.183 0.000 2.490 18 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 18 V C 2.192 178.199 176.094 -0.145 0.000 1.061 18 V CA 1.828 64.037 62.300 -0.152 0.000 1.064 18 V CB -0.337 31.398 31.823 -0.147 0.000 0.670 18 V HN 0.602 nan 8.190 nan 0.000 0.461 19 C N -1.569 117.634 119.300 -0.160 0.000 2.535 19 C HA 0.555 5.015 4.460 -0.000 0.000 0.310 19 C C 2.044 176.990 174.990 -0.074 0.000 1.344 19 C CA -0.074 58.907 59.018 -0.063 0.000 1.831 19 C CB -0.469 27.304 27.740 0.056 0.000 2.284 19 C HN 0.743 nan 8.230 nan 0.000 0.523 20 G N 2.487 111.166 108.800 -0.201 0.000 2.651 20 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.315 20 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.315 20 G C 0.919 175.790 174.900 -0.048 0.000 1.258 20 G CA 0.955 45.897 45.100 -0.263 0.000 1.002 20 G HN 0.617 nan 8.290 nan 0.000 0.551 21 E N 1.061 121.244 120.200 -0.028 0.000 2.204 21 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 21 E C 2.382 179.002 176.600 0.034 0.000 0.990 21 E CA 1.398 57.809 56.400 0.018 0.000 0.821 21 E CB -0.209 29.496 29.700 0.009 0.000 0.750 21 E HN 0.702 nan 8.360 nan 0.000 0.477 22 R N 1.139 121.660 120.500 0.035 0.000 2.115 22 R HA 0.091 4.431 4.340 -0.000 0.000 0.226 22 R C 1.361 177.710 176.300 0.082 0.000 1.100 22 R CA 0.621 56.753 56.100 0.053 0.000 0.980 22 R CB -0.403 29.928 30.300 0.051 0.000 0.875 22 R HN 0.285 nan 8.270 nan 0.000 0.445 23 G N 0.850 109.719 108.800 0.115 0.000 2.681 23 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 23 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 23 G C -0.385 174.664 174.900 0.248 0.000 1.353 23 G CA -0.164 45.021 45.100 0.141 0.000 0.872 23 G HN 0.392 nan 8.290 nan 0.000 0.557 24 F N -2.705 117.287 119.950 0.070 0.000 2.807 24 F HA 0.758 5.285 4.527 -0.000 0.000 0.316 24 F C -0.869 175.011 175.800 0.134 0.000 1.162 24 F CA -1.737 56.273 58.000 0.016 0.000 0.910 24 F CB 0.759 39.704 39.000 -0.090 0.000 1.314 24 F HN 1.234 nan 8.300 nan 0.000 0.454 25 F N 0.944 121.094 119.950 0.332 0.000 2.507 25 F HA 0.672 5.199 4.527 -0.000 0.000 0.325 25 F C -1.672 174.401 175.800 0.456 0.000 1.116 25 F CA -1.591 56.548 58.000 0.232 0.000 0.930 25 F CB 1.187 40.258 39.000 0.118 0.000 1.146 25 F HN 0.671 nan 8.300 nan 0.000 0.447 26 Y N 3.529 124.042 120.300 0.356 0.000 2.417 26 Y HA 0.512 5.062 4.550 -0.000 0.000 0.336 26 Y C -0.275 175.767 175.900 0.236 0.000 0.961 26 Y CA -1.355 56.907 58.100 0.270 0.000 1.215 26 Y CB 1.152 39.786 38.460 0.290 0.000 1.120 26 Y HN 0.806 nan 8.280 nan 0.000 0.499 27 T N 5.641 120.165 114.554 -0.050 0.000 3.331 27 T HA 0.277 4.627 4.350 -0.000 0.000 0.381 27 T C -2.054 172.492 174.700 -0.256 0.000 1.656 27 T CA -1.659 60.362 62.100 -0.132 0.000 1.453 27 T CB 0.915 69.827 68.868 0.073 0.000 1.066 27 T HN 0.474 nan 8.240 nan 0.000 0.655 28 P HA -0.130 nan 4.420 nan 0.000 0.221 28 P C 1.375 178.593 177.300 -0.137 0.000 1.150 28 P CA 0.844 63.739 63.100 -0.342 0.000 0.800 28 P CB 0.166 31.618 31.700 -0.413 0.000 0.787 29 K N -0.589 119.744 120.400 -0.110 0.000 2.442 29 K HA -0.045 4.275 4.320 -0.000 0.000 0.200 29 K C 0.666 177.246 176.600 -0.034 0.000 1.045 29 K CA 0.735 56.990 56.287 -0.053 0.000 0.937 29 K CB -1.259 31.218 32.500 -0.039 0.000 0.757 29 K HN 0.045 nan 8.250 nan 0.000 0.474 30 T N 0.000 114.533 114.554 -0.036 0.000 3.816 30 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 30 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 30 T CB 0.000 68.872 68.868 0.007 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658