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 1psv_1_A DATA FIRST_RESID 1 DATA SEQUENCE KPYTARIKGR TFSNEKELRD FLETFTGR 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 K HA 0.000 4.332 4.320 0.019 0.000 0.191 1 K C 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.304 56.287 0.029 0.000 0.838 1 K CB 0.000 32.517 32.500 0.028 0.000 1.064 2 P HA 0.096 4.581 4.420 0.110 0.000 0.274 2 P C -0.620 176.765 177.300 0.140 0.000 1.231 2 P CA -0.536 62.620 63.100 0.094 0.000 0.790 2 P CB 0.647 32.381 31.700 0.057 0.000 0.951 3 Y N 2.087 122.437 120.300 0.083 0.000 2.554 3 Y HA -0.347 4.257 4.550 0.090 0.000 0.353 3 Y C -0.467 175.519 175.900 0.143 0.000 1.269 3 Y CA 1.951 60.122 58.100 0.117 0.000 1.494 3 Y CB 1.113 39.672 38.460 0.164 0.000 1.365 3 Y HN -0.073 8.410 8.280 0.338 0.000 0.664 4 T N 0.665 114.884 114.554 -0.559 0.000 4.200 4 T HA -0.052 4.356 4.350 0.097 0.000 0.210 4 T C -1.788 172.766 174.700 -0.243 0.000 0.898 4 T CA -0.989 61.005 62.100 -0.177 0.000 1.549 4 T CB -0.163 68.630 68.868 -0.125 0.000 0.757 4 T HN -0.006 7.153 8.240 -1.802 0.000 0.613 5 A N 1.984 124.759 122.820 -0.075 0.000 2.561 5 A HA -0.140 4.195 4.320 0.026 0.000 0.234 5 A C 0.910 178.595 177.584 0.169 0.000 1.055 5 A CA 0.437 52.562 52.037 0.147 0.000 0.756 5 A CB 0.573 19.848 19.000 0.458 0.000 0.986 5 A HN -0.253 8.020 8.150 0.205 0.000 0.505 6 R N 3.567 124.176 120.500 0.181 0.000 4.559 6 R HA -0.115 4.286 4.340 0.102 0.000 0.177 6 R C -1.468 174.954 176.300 0.202 0.000 1.875 6 R CA 0.923 57.122 56.100 0.165 0.000 1.509 6 R CB -2.359 28.031 30.300 0.150 0.000 1.395 6 R HN 0.504 8.881 8.270 0.179 0.000 0.830 7 I N -0.275 120.334 120.570 0.065 0.000 4.228 7 I HA 0.075 3.957 4.170 -0.480 0.000 0.298 7 I C -0.138 175.906 176.117 -0.122 0.000 1.206 7 I CA 0.558 61.673 61.300 -0.308 0.000 1.322 7 I CB 2.158 39.773 38.000 -0.641 0.000 1.411 7 I HN 0.498 8.721 8.210 0.128 0.063 0.454 8 K N -1.233 119.215 120.400 0.081 0.000 2.617 8 K HA 0.074 4.420 4.320 0.043 0.000 0.184 8 K C 0.504 177.171 176.600 0.111 0.000 1.295 8 K CA 0.247 56.598 56.287 0.106 0.000 1.112 8 K CB 1.837 34.471 32.500 0.223 0.000 1.069 8 K HN -0.338 8.008 8.250 0.161 0.000 0.570 9 G N 0.817 109.684 108.800 0.112 0.000 2.203 9 G HA2 -0.367 3.634 3.960 0.068 0.000 0.263 9 G HA3 -0.367 3.621 3.960 0.045 0.000 0.263 9 G C -0.757 174.180 174.900 0.062 0.000 1.012 9 G CA 1.094 46.238 45.100 0.073 0.000 0.749 9 G HN -0.007 8.359 8.290 0.126 0.000 0.512 10 R N -0.690 119.879 120.500 0.115 0.000 2.153 10 R HA -0.184 4.107 4.340 -0.080 0.000 0.218 10 R C -0.366 175.844 176.300 -0.151 0.000 1.072 10 R CA 1.146 57.220 56.100 -0.043 0.000 0.990 10 R CB 0.741 31.010 30.300 -0.052 0.000 0.889 10 R HN -0.060 8.305 8.270 0.225 0.040 0.452 11 T N -1.951 112.649 114.554 0.077 0.000 0.541 11 T HA -0.325 4.261 4.350 0.234 -0.096 0.774 11 T C -1.289 173.383 174.700 -0.047 0.000 0.992 11 T CA 2.064 64.226 62.100 0.103 0.000 4.077 11 T CB -0.102 68.754 68.868 -0.020 0.000 2.303 11 T HN -0.125 8.224 8.240 0.225 0.026 0.398 12 F N 2.748 122.774 119.950 0.127 0.000 2.573 12 F HA 0.174 4.684 4.527 -0.028 0.000 0.316 12 F C 0.382 176.227 175.800 0.075 0.000 1.148 12 F CA -0.553 57.488 58.000 0.069 0.000 0.940 12 F CB 4.002 43.068 39.000 0.110 0.000 1.214 12 F HN -0.295 8.166 8.300 0.474 0.123 0.448 13 S N 2.857 118.615 115.700 0.097 0.000 2.440 13 S HA -0.299 4.212 4.470 0.068 0.000 0.238 13 S C -0.550 174.105 174.600 0.091 0.000 1.010 13 S CA 2.509 60.753 58.200 0.072 0.000 0.972 13 S CB 0.190 63.398 63.200 0.013 0.000 0.774 13 S HN 0.494 8.792 8.310 -0.019 0.000 0.501 14 N N -2.057 116.706 118.700 0.105 0.000 2.405 14 N HA 0.098 4.840 4.740 0.004 0.000 0.274 14 N C -0.831 174.616 175.510 -0.105 0.000 1.170 14 N CA -0.147 52.910 53.050 0.013 0.000 0.848 14 N CB 2.563 41.058 38.487 0.014 0.000 1.629 14 N HN -0.609 7.841 8.380 0.178 0.036 0.481 15 E N 2.578 122.625 120.200 -0.256 0.000 2.204 15 E HA -0.328 3.544 4.350 -0.795 0.000 0.194 15 E C 1.059 177.515 176.600 -0.239 0.000 0.989 15 E CA 3.224 59.351 56.400 -0.456 0.000 0.824 15 E CB 0.033 29.495 29.700 -0.397 0.000 0.756 15 E HN 0.617 8.868 8.360 -0.181 0.000 0.477 16 K N -3.084 117.242 120.400 -0.124 0.000 2.147 16 K HA -0.279 4.001 4.320 -0.067 0.000 0.205 16 K C 2.700 179.276 176.600 -0.040 0.000 1.049 16 K CA 2.961 59.209 56.287 -0.065 0.000 0.936 16 K CB -0.565 31.916 32.500 -0.031 0.000 0.722 16 K HN 0.114 8.269 8.250 -0.104 0.033 0.446 17 E N -0.953 119.239 120.200 -0.014 0.000 2.112 17 E HA -0.188 4.208 4.350 0.078 0.000 0.190 17 E C 2.100 178.664 176.600 -0.061 0.000 0.979 17 E CA 2.579 59.019 56.400 0.067 0.000 0.814 17 E CB -0.212 29.632 29.700 0.241 0.000 0.762 17 E HN -0.680 7.543 8.360 -0.018 0.127 0.460 18 L N 0.322 121.376 121.223 -0.280 0.000 2.079 18 L HA -0.380 3.411 4.340 -0.915 0.000 0.210 18 L C 1.468 178.250 176.870 -0.145 0.000 1.081 18 L CA 3.102 57.660 54.840 -0.470 0.000 0.752 18 L CB -0.299 41.463 42.059 -0.496 0.000 0.896 18 L HN -0.660 7.326 8.230 -0.242 0.099 0.433 19 R N -1.635 118.807 120.500 -0.096 0.000 2.097 19 R HA -0.504 3.818 4.340 -0.031 0.000 0.236 19 R C 2.231 178.543 176.300 0.021 0.000 1.135 19 R CA 3.908 59.990 56.100 -0.031 0.000 0.934 19 R CB -0.921 29.360 30.300 -0.032 0.000 0.846 19 R HN -0.346 7.837 8.270 -0.125 0.011 0.431 20 D N -1.438 118.989 120.400 0.045 0.000 2.123 20 D HA -0.256 4.424 4.640 0.068 0.000 0.196 20 D C 2.531 178.927 176.300 0.160 0.000 0.992 20 D CA 3.479 57.535 54.000 0.093 0.000 0.833 20 D CB -0.294 40.572 40.800 0.111 0.000 0.954 20 D HN -0.620 7.767 8.370 0.028 0.000 0.455 21 F N -0.342 119.580 119.950 -0.046 0.000 2.293 21 F HA -0.190 4.357 4.527 0.034 0.000 0.300 21 F C 1.679 177.489 175.800 0.017 0.000 1.086 21 F CA 2.374 60.348 58.000 -0.043 0.000 1.375 21 F CB 0.287 39.119 39.000 -0.280 0.000 1.045 21 F HN -0.458 7.873 8.300 0.190 0.083 0.516 22 L N -1.120 120.157 121.223 0.090 0.000 2.217 22 L HA -0.273 4.337 4.340 0.451 0.000 0.211 22 L C 1.742 178.669 176.870 0.095 0.000 1.107 22 L CA 2.393 57.337 54.840 0.172 0.000 0.783 22 L CB -0.388 41.722 42.059 0.085 0.000 0.919 22 L HN 0.527 8.565 8.230 0.094 0.248 0.442 23 E N -1.264 118.961 120.200 0.041 0.000 2.118 23 E HA -0.351 4.010 4.350 0.018 0.000 0.195 23 E C 0.450 177.056 176.600 0.011 0.000 0.992 23 E CA 3.102 59.516 56.400 0.024 0.000 0.804 23 E CB 0.030 29.746 29.700 0.027 0.000 0.741 23 E HN -0.486 7.767 8.360 0.046 0.135 0.458 24 T N -1.780 112.751 114.554 -0.038 0.000 3.256 24 T HA -0.005 4.320 4.350 -0.042 0.000 0.237 24 T C -0.750 173.868 174.700 -0.136 0.000 0.908 24 T CA -0.582 61.462 62.100 -0.094 0.000 0.966 24 T CB -0.625 68.158 68.868 -0.142 0.000 1.134 24 T HN -0.804 7.291 8.240 -0.059 0.110 0.573 25 F N 2.862 122.698 119.950 -0.190 0.000 2.531 25 F HA 0.307 4.706 4.527 -0.214 0.000 0.273 25 F C 0.056 175.794 175.800 -0.104 0.000 0.960 25 F CA 0.547 58.441 58.000 -0.177 0.000 1.207 25 F CB 1.851 40.748 39.000 -0.171 0.000 1.012 25 F HN -0.427 7.846 8.300 0.116 0.097 0.738 26 T N -3.054 111.608 114.554 0.180 0.000 3.266 26 T HA 0.110 4.513 4.350 0.088 0.000 0.278 26 T C 1.079 175.797 174.700 0.029 0.000 1.010 26 T CA -0.720 61.419 62.100 0.064 0.000 0.909 26 T CB 0.703 69.550 68.868 -0.034 0.000 1.122 26 T HN -0.362 7.965 8.240 0.145 0.000 0.536 27 G N 2.070 110.889 108.800 0.031 0.000 2.273 27 G HA2 -0.396 3.569 3.960 0.008 0.000 0.280 27 G HA3 -0.396 3.570 3.960 0.009 0.000 0.280 27 G C 0.269 175.172 174.900 0.005 0.000 1.047 27 G CA 0.446 45.553 45.100 0.012 0.000 0.869 27 G HN -0.058 8.195 8.290 0.046 0.065 0.502 28 R N 0.000 120.503 120.500 0.005 0.000 2.786 28 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 28 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 28 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 28 R HN 0.000 8.267 8.270 0.014 0.011 0.535