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 3mn7_1_S DATA FIRST_RESID 1 DATA SEQUENCE PSPREQLMES IRKGKELKQA 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 S N 2.217 117.917 115.700 -0.000 0.000 2.600 2 S HA 0.363 4.833 4.470 -0.000 0.000 0.265 2 S C -1.426 173.174 174.600 -0.000 0.000 1.325 2 S CA -0.530 57.670 58.200 -0.000 0.000 1.002 2 S CB 0.584 63.784 63.200 -0.000 0.000 0.921 2 S HN 0.206 8.516 8.310 -0.000 0.000 0.554 3 P HA -0.079 4.341 4.420 -0.000 0.000 0.218 3 P C 1.483 178.783 177.300 -0.000 0.000 1.146 3 P CA 1.075 64.175 63.100 -0.000 0.000 0.813 3 P CB 0.041 31.741 31.700 -0.000 0.000 0.778 4 R N -0.117 120.383 120.500 -0.000 0.000 2.100 4 R HA -0.048 4.292 4.340 -0.000 0.000 0.220 4 R C 1.990 178.290 176.300 -0.000 0.000 1.091 4 R CA 0.824 56.924 56.100 -0.000 0.000 0.986 4 R CB -0.164 30.136 30.300 -0.000 0.000 0.888 4 R HN 0.091 8.361 8.270 -0.000 0.000 0.444 5 E N 0.702 120.902 120.200 -0.000 0.000 2.118 5 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 5 E C 1.826 178.426 176.600 -0.000 0.000 0.992 5 E CA 1.325 57.725 56.400 -0.000 0.000 0.804 5 E CB 0.007 29.707 29.700 -0.000 0.000 0.741 5 E HN 0.527 8.887 8.360 -0.000 0.000 0.458 6 Q N 0.044 119.844 119.800 -0.000 0.000 2.389 6 Q HA -0.033 4.307 4.340 -0.000 0.000 0.204 6 Q C 2.136 178.136 176.000 -0.000 0.000 0.944 6 Q CA 0.202 56.005 55.803 -0.000 0.000 0.908 6 Q CB 0.067 28.805 28.738 -0.000 0.000 1.002 6 Q HN 0.106 8.376 8.270 -0.000 0.000 0.493 7 L N -0.060 121.163 121.223 -0.000 0.000 2.072 7 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 7 L C 1.904 178.774 176.870 -0.000 0.000 1.079 7 L CA 1.604 56.444 54.840 -0.000 0.000 0.752 7 L CB -0.171 41.888 42.059 -0.000 0.000 0.906 7 L HN 0.172 8.402 8.230 -0.000 0.000 0.436 8 M N -0.695 118.905 119.600 -0.000 0.000 2.229 8 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 8 M C 2.176 178.476 176.300 -0.000 0.000 1.063 8 M CA 1.311 56.611 55.300 -0.000 0.000 1.114 8 M CB -1.153 31.447 32.600 -0.000 0.000 1.387 8 M HN 0.449 8.739 8.290 -0.000 0.000 0.420 9 E N -0.061 120.139 120.200 -0.000 0.000 2.152 9 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 9 E C 1.811 178.411 176.600 -0.000 0.000 0.983 9 E CA 0.972 57.372 56.400 -0.000 0.000 0.818 9 E CB 0.343 30.044 29.700 -0.000 0.000 0.758 9 E HN 0.373 8.733 8.360 -0.000 0.000 0.467 10 S N 0.320 116.020 115.700 -0.000 0.000 2.395 10 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 10 S C 1.872 176.472 174.600 -0.000 0.000 1.027 10 S CA 0.472 58.672 58.200 -0.000 0.000 0.965 10 S CB -0.031 63.169 63.200 -0.000 0.000 0.812 10 S HN 0.255 8.565 8.310 -0.000 0.000 0.482 11 I N 1.369 121.939 120.570 -0.000 0.000 2.252 11 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 11 I C 2.580 178.697 176.117 -0.000 0.000 1.102 11 I CA 1.161 62.461 61.300 -0.000 0.000 1.385 11 I CB -0.233 37.767 38.000 -0.000 0.000 1.064 11 I HN 0.145 8.355 8.210 -0.000 0.000 0.414 12 R N 0.511 121.011 120.500 -0.000 0.000 2.148 12 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 12 R C 2.273 178.573 176.300 -0.000 0.000 1.103 12 R CA 0.848 56.948 56.100 -0.000 0.000 0.983 12 R CB -0.200 30.100 30.300 -0.000 0.000 0.874 12 R HN 0.302 8.572 8.270 -0.000 0.000 0.451 13 K N 0.456 120.856 120.400 -0.000 0.000 2.155 13 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 13 K C 0.607 177.207 176.600 -0.000 0.000 1.052 13 K CA 0.979 57.266 56.287 -0.000 0.000 0.948 13 K CB 0.037 32.537 32.500 -0.000 0.000 0.728 13 K HN 0.271 8.521 8.250 -0.000 0.000 0.448 14 G N 1.137 109.937 108.800 -0.000 0.000 2.782 14 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.228 14 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.228 14 G C -1.244 173.656 174.900 -0.000 0.000 1.372 14 G CA 0.036 45.136 45.100 -0.000 0.000 0.862 14 G HN 0.438 8.728 8.290 -0.000 0.000 0.547 15 K N -1.211 119.189 120.400 -0.000 0.000 2.625 15 K HA 0.612 4.932 4.320 -0.000 0.000 0.284 15 K C -0.896 175.704 176.600 -0.000 0.000 0.984 15 K CA -1.079 55.208 56.287 -0.000 0.000 0.865 15 K CB 1.497 33.997 32.500 -0.000 0.000 1.468 15 K HN 0.505 8.755 8.250 -0.000 0.000 0.407 16 E N 1.552 121.752 120.200 -0.000 0.000 2.354 16 E HA 0.263 4.613 4.350 -0.000 0.000 0.269 16 E C -0.549 176.051 176.600 -0.000 0.000 1.036 16 E CA -0.285 56.115 56.400 -0.000 0.000 0.876 16 E CB 0.976 30.676 29.700 -0.000 0.000 1.009 16 E HN 0.378 8.738 8.360 -0.000 0.000 0.416 17 L N 2.110 123.333 121.223 -0.000 0.000 2.341 17 L HA 0.396 4.736 4.340 -0.000 0.000 0.267 17 L C 0.689 177.559 176.870 -0.000 0.000 1.009 17 L CA -0.849 53.991 54.840 -0.000 0.000 0.819 17 L CB 1.655 43.714 42.059 -0.000 0.000 1.323 17 L HN 0.263 8.493 8.230 -0.000 0.000 0.425 18 K N 0.678 121.078 120.400 -0.000 0.000 2.332 18 K HA 0.298 4.618 4.320 -0.000 0.000 0.246 18 K C -0.581 176.019 176.600 -0.000 0.000 1.066 18 K CA -0.587 55.700 56.287 -0.000 0.000 0.898 18 K CB 0.333 32.833 32.500 -0.000 0.000 1.192 18 K HN 0.356 8.606 8.250 -0.000 0.000 0.509 19 Q N -1.098 118.702 119.800 -0.000 0.000 2.495 19 Q HA 0.675 5.015 4.340 -0.000 0.000 0.287 19 Q C -1.316 174.684 176.000 -0.000 0.000 1.078 19 Q CA -0.729 55.074 55.803 -0.000 0.000 0.793 19 Q CB 2.369 31.107 28.738 -0.000 0.000 1.459 19 Q HN 0.717 8.987 8.270 -0.000 0.000 0.422 20 A N 0.000 122.820 122.820 -0.000 0.000 0.000 20 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 20 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 20 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 20 A HN 0.000 8.150 8.150 -0.000 0.000 0.000