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 1rik_33_A DATA FIRST_RESID 1 DATA SEQUENCE YKFACPECPK RFMRSDHLTL HILLHENKK 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 Y HA 0.000 4.579 4.550 0.049 0.000 0.201 1 Y C 0.000 175.940 175.900 0.067 0.000 1.272 1 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 2 K N -0.068 120.364 120.400 0.054 0.000 2.021 2 K HA -0.078 4.192 4.320 -0.084 0.000 0.205 2 K C -0.436 176.176 176.600 0.021 0.000 1.047 2 K CA 1.998 58.288 56.287 0.004 0.000 0.943 2 K CB 0.498 33.014 32.500 0.027 0.000 0.725 2 K HN -0.097 8.108 8.250 0.093 0.101 0.439 3 F N -1.705 118.338 119.950 0.155 0.000 2.403 3 F HA 0.058 4.656 4.527 0.119 0.000 0.326 3 F C -1.588 174.344 175.800 0.219 0.000 1.099 3 F CA -0.659 57.440 58.000 0.165 0.000 1.036 3 F CB 2.308 41.401 39.000 0.155 0.000 1.336 3 F HN -0.428 8.153 8.300 0.469 0.000 0.497 4 A N -0.933 122.163 122.820 0.459 0.000 2.520 4 A HA 0.684 5.460 4.320 0.370 -0.233 0.298 4 A C -1.378 176.393 177.584 0.312 0.000 1.051 4 A CA -1.337 50.903 52.037 0.338 0.000 0.690 4 A CB 2.420 21.545 19.000 0.208 0.000 1.281 4 A HN 0.367 8.860 8.150 0.571 0.000 0.402 5 C N 4.020 123.512 119.300 0.320 0.000 2.527 5 C HA 0.244 4.821 4.460 0.194 0.000 0.396 5 C C -0.259 174.809 174.990 0.131 0.000 1.289 5 C CA -2.664 56.506 59.018 0.254 0.000 2.047 5 C CB 2.138 30.135 27.740 0.429 0.000 2.568 5 C HN 0.055 8.498 8.230 0.356 0.000 0.573 6 P HA 0.039 4.480 4.420 0.035 0.000 0.231 6 P C -0.649 176.627 177.300 -0.039 0.000 1.168 6 P CA 1.372 64.478 63.100 0.009 0.000 0.779 6 P CB 0.317 32.010 31.700 -0.012 0.000 0.844 7 E N -2.527 117.604 120.200 -0.116 0.000 2.132 7 E HA -0.024 4.250 4.350 -0.126 0.000 0.193 7 E C -0.318 176.255 176.600 -0.045 0.000 0.951 7 E CA 0.393 56.675 56.400 -0.198 0.000 0.843 7 E CB 1.305 30.620 29.700 -0.641 0.000 0.807 7 E HN 0.326 8.570 8.360 -0.121 0.044 0.467 8 C N -2.440 116.905 119.300 0.074 0.000 2.668 8 C HA 0.516 5.058 4.460 0.136 0.000 0.355 8 C C -1.609 173.480 174.990 0.166 0.000 1.277 8 C CA -3.629 55.502 59.018 0.188 0.000 1.787 8 C CB 1.781 29.733 27.740 0.354 0.000 2.233 8 C HN -0.209 8.067 8.230 0.076 0.000 0.495 9 P HA 0.175 4.654 4.420 0.099 0.000 0.236 9 P C -1.638 175.715 177.300 0.088 0.000 1.749 9 P CA -0.252 62.903 63.100 0.092 0.000 0.994 9 P CB -0.927 30.802 31.700 0.048 0.000 1.599 10 K N 0.902 121.395 120.400 0.156 0.000 2.118 10 K HA 0.152 4.448 4.320 -0.040 0.000 0.264 10 K C -1.164 175.583 176.600 0.245 0.000 1.000 10 K CA -0.132 56.224 56.287 0.115 0.000 0.929 10 K CB 1.222 33.795 32.500 0.121 0.000 1.021 10 K HN -0.749 7.545 8.250 0.229 0.093 0.463 11 R N -1.193 119.304 120.500 -0.004 0.000 2.621 11 R HA 0.496 5.293 4.340 0.475 -0.171 0.284 11 R C -0.919 175.329 176.300 -0.087 0.000 0.998 11 R CA -0.824 55.388 56.100 0.187 0.000 0.895 11 R CB 3.396 33.806 30.300 0.183 0.000 1.195 11 R HN 0.111 8.174 8.270 -0.345 0.000 0.450 12 F N 0.100 120.180 119.950 0.216 0.000 2.601 12 F HA 0.334 4.950 4.527 0.149 0.000 0.309 12 F C 0.576 176.480 175.800 0.173 0.000 1.089 12 F CA -1.394 56.714 58.000 0.181 0.000 0.940 12 F CB 3.073 42.185 39.000 0.186 0.000 1.273 12 F HN -0.258 8.462 8.300 0.700 0.000 0.450 13 M N 1.464 121.223 119.600 0.266 0.000 2.319 13 M HA -0.168 4.382 4.480 0.118 0.000 0.265 13 M C -0.256 176.152 176.300 0.181 0.000 1.068 13 M CA 3.216 58.608 55.300 0.153 0.000 1.118 13 M CB 0.384 33.018 32.600 0.057 0.000 1.395 13 M HN 0.396 8.828 8.290 0.237 0.000 0.435 14 R N -3.157 117.463 120.500 0.199 0.000 2.573 14 R HA 0.092 4.474 4.340 0.069 0.000 0.272 14 R C -0.196 176.149 176.300 0.075 0.000 1.009 14 R CA -0.323 55.835 56.100 0.097 0.000 1.059 14 R CB 1.120 31.406 30.300 -0.023 0.000 1.112 14 R HN -0.454 7.953 8.270 0.274 0.028 0.517 15 S N -0.050 115.626 115.700 -0.039 0.000 2.427 15 S HA -0.149 4.043 4.470 -0.464 0.000 0.224 15 S C 1.397 175.865 174.600 -0.221 0.000 1.047 15 S CA 2.561 60.608 58.200 -0.254 0.000 0.953 15 S CB 0.298 63.353 63.200 -0.242 0.000 0.824 15 S HN 0.404 8.700 8.310 -0.024 0.000 0.502 16 D N 0.621 120.956 120.400 -0.109 0.000 2.084 16 D HA -0.233 4.348 4.640 -0.098 0.000 0.196 16 D C 1.963 178.274 176.300 0.017 0.000 0.985 16 D CA 3.295 57.261 54.000 -0.055 0.000 0.826 16 D CB -0.121 40.675 40.800 -0.007 0.000 0.978 16 D HN 0.422 8.739 8.370 -0.088 0.000 0.456 17 H N -0.848 118.172 119.070 -0.083 0.000 2.352 17 H HA -0.246 4.283 4.556 -0.045 0.000 0.299 17 H C 2.372 177.583 175.328 -0.195 0.000 1.097 17 H CA 2.179 58.192 56.048 -0.058 0.000 1.311 17 H CB 0.025 29.816 29.762 0.048 0.000 1.377 17 H HN 0.048 8.392 8.280 0.106 0.000 0.504 18 L N -1.440 119.655 121.223 -0.214 0.000 2.012 18 L HA -0.325 2.951 4.340 -1.774 0.000 0.210 18 L C 1.688 178.198 176.870 -0.600 0.000 1.073 18 L CA 3.097 57.456 54.840 -0.802 0.000 0.748 18 L CB 0.083 41.814 42.059 -0.547 0.000 0.891 18 L HN -0.433 7.746 8.230 -0.073 0.007 0.431 19 T N 0.079 114.401 114.554 -0.387 0.000 2.833 19 T HA -0.439 3.670 4.350 -0.402 0.000 0.269 19 T C 1.301 175.837 174.700 -0.275 0.000 1.054 19 T CA 4.253 66.152 62.100 -0.334 0.000 1.135 19 T CB -0.028 68.698 68.868 -0.237 0.000 0.869 19 T HN -0.607 7.442 8.240 -0.318 0.000 0.466 20 L N -1.513 119.593 121.223 -0.195 0.000 2.083 20 L HA -0.312 3.963 4.340 -0.109 0.000 0.209 20 L C 1.739 178.547 176.870 -0.102 0.000 1.083 20 L CA 2.714 57.479 54.840 -0.125 0.000 0.752 20 L CB -0.120 41.880 42.059 -0.099 0.000 0.899 20 L HN -0.433 7.563 8.230 -0.178 0.127 0.433 21 H N 0.076 119.034 119.070 -0.186 0.000 2.321 21 H HA -0.221 4.298 4.556 -0.060 0.000 0.300 21 H C 2.037 177.317 175.328 -0.081 0.000 1.087 21 H CA 3.190 59.167 56.048 -0.119 0.000 1.319 21 H CB -0.084 29.584 29.762 -0.156 0.000 1.379 21 H HN -0.542 7.503 8.280 -0.185 0.124 0.501 22 I N -1.334 118.785 120.570 -0.752 0.000 3.010 22 I HA -0.321 3.756 4.170 -0.154 0.000 0.271 22 I C 0.783 176.842 176.117 -0.095 0.000 1.293 22 I CA 2.329 63.381 61.300 -0.414 0.000 1.452 22 I CB -0.990 36.747 38.000 -0.438 0.000 1.082 22 I HN -0.594 7.038 8.210 -0.962 0.000 0.484 23 L N -0.863 120.297 121.223 -0.104 0.000 2.083 23 L HA -0.351 3.961 4.340 -0.046 0.000 0.209 23 L C 1.437 178.290 176.870 -0.029 0.000 1.083 23 L CA 3.000 57.808 54.840 -0.053 0.000 0.752 23 L CB -0.220 41.807 42.059 -0.053 0.000 0.899 23 L HN -0.730 7.219 8.230 -0.133 0.201 0.433 24 L N -5.886 115.307 121.223 -0.051 0.000 2.191 24 L HA -0.159 4.320 4.340 -0.038 -0.162 0.212 24 L C 1.790 178.621 176.870 -0.064 0.000 1.103 24 L CA 2.313 57.112 54.840 -0.069 0.000 0.769 24 L CB -1.525 40.475 42.059 -0.097 0.000 0.908 24 L HN -0.668 7.519 8.230 -0.052 0.012 0.438 25 H N -2.440 116.642 119.070 0.020 0.000 2.353 25 H HA -0.244 4.333 4.556 0.034 0.000 0.300 25 H C 1.434 176.762 175.328 -0.000 0.000 1.090 25 H CA 3.200 59.257 56.048 0.016 0.000 1.327 25 H CB -0.026 29.738 29.762 0.005 0.000 1.383 25 H HN -0.715 7.394 8.280 -0.056 0.138 0.508 26 E N 0.072 120.335 120.200 0.106 0.000 2.014 26 E HA -0.151 4.230 4.350 0.052 0.000 0.190 26 E C 0.420 177.038 176.600 0.030 0.000 0.980 26 E CA 1.213 57.643 56.400 0.050 0.000 0.807 26 E CB 0.905 30.617 29.700 0.021 0.000 0.770 26 E HN -0.169 8.248 8.360 0.095 0.000 0.451 27 N N -0.052 118.656 118.700 0.015 0.000 2.430 27 N HA 0.076 4.821 4.740 0.009 0.000 0.292 27 N C -1.090 174.421 175.510 0.002 0.000 1.051 27 N CA -0.843 52.210 53.050 0.006 0.000 0.917 27 N CB 1.212 39.698 38.487 -0.002 0.000 1.164 27 N HN -0.455 7.931 8.380 0.010 0.000 0.484 28 K N 2.905 123.307 120.400 0.003 0.000 2.448 28 K HA -0.142 4.177 4.320 -0.002 0.000 0.278 28 K C -0.850 175.746 176.600 -0.007 0.000 1.009 28 K CA 0.705 56.991 56.287 -0.001 0.000 0.995 28 K CB -0.042 32.460 32.500 0.003 0.000 0.917 28 K HN 0.212 8.465 8.250 0.005 0.000 0.481 29 K N 0.000 120.393 120.400 -0.012 0.000 0.000 29 K HA 0.000 4.314 4.320 -0.009 0.000 0.000 29 K CA 0.000 56.279 56.287 -0.013 0.000 0.000 29 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 29 K HN 0.000 8.242 8.250 -0.014 0.000 0.000