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 3mqp_1_B DATA FIRST_RESID 19 DATA SEQUENCE AELEVECATQ LRRFGDKLNF RQKLL 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.588 177.584 0.007 0.000 1.274 19 A CA 0.000 52.041 52.037 0.006 0.000 0.836 19 A CB 0.000 19.003 19.000 0.006 0.000 0.831 20 E N 0.342 120.546 120.200 0.008 0.000 2.460 20 E HA 0.220 4.567 4.350 -0.005 0.000 0.200 20 E C 0.766 177.372 176.600 0.011 0.000 1.011 20 E CA 0.322 56.728 56.400 0.009 0.000 0.912 20 E CB -0.074 29.632 29.700 0.009 0.000 0.953 20 E HN 0.550 nan 8.360 nan 0.000 0.494 21 L N 1.607 122.836 121.223 0.010 0.000 2.095 21 L HA -0.067 4.270 4.340 -0.005 0.000 0.204 21 L C 2.665 179.542 176.870 0.012 0.000 1.080 21 L CA 1.638 56.484 54.840 0.011 0.000 0.759 21 L CB -0.489 41.574 42.059 0.008 0.000 0.914 21 L HN 0.315 nan 8.230 nan 0.000 0.439 22 E N -0.105 120.101 120.200 0.010 0.000 2.150 22 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 22 E C 2.097 178.706 176.600 0.014 0.000 0.985 22 E CA 1.156 57.563 56.400 0.011 0.000 0.814 22 E CB -0.304 29.401 29.700 0.008 0.000 0.752 22 E HN 0.253 nan 8.360 nan 0.000 0.466 23 V N 1.541 121.464 119.914 0.014 0.000 2.323 23 V HA -0.212 3.905 4.120 -0.005 0.000 0.244 23 V C 2.447 178.554 176.094 0.022 0.000 1.041 23 V CA 2.085 64.395 62.300 0.016 0.000 1.025 23 V CB -0.413 31.418 31.823 0.014 0.000 0.656 23 V HN 0.249 nan 8.190 nan 0.000 0.451 24 E N -0.176 120.037 120.200 0.022 0.000 2.085 24 E HA -0.228 4.119 4.350 -0.005 0.000 0.194 24 E C 2.134 178.757 176.600 0.037 0.000 0.994 24 E CA 2.186 58.603 56.400 0.028 0.000 0.801 24 E CB -0.633 29.081 29.700 0.024 0.000 0.743 24 E HN 0.622 nan 8.360 nan 0.000 0.453 25 C N -0.052 119.267 119.300 0.031 0.000 2.436 25 C HA 0.018 4.475 4.460 -0.005 0.000 0.277 25 C C 2.810 177.825 174.990 0.041 0.000 1.241 25 C CA 1.028 60.066 59.018 0.033 0.000 1.721 25 C CB -1.287 26.464 27.740 0.019 0.000 2.043 25 C HN 0.638 nan 8.230 nan 0.000 0.472 26 A N 0.026 122.866 122.820 0.033 0.000 1.902 26 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 26 A C 2.175 179.787 177.584 0.045 0.000 1.181 26 A CA 2.551 54.608 52.037 0.034 0.000 0.623 26 A CB -1.127 17.887 19.000 0.025 0.000 0.818 26 A HN 0.586 nan 8.150 nan 0.000 0.443 27 T N -0.127 114.453 114.554 0.043 0.000 2.788 27 T HA -0.128 4.219 4.350 -0.005 0.000 0.268 27 T C 2.085 176.823 174.700 0.064 0.000 1.044 27 T CA 1.515 63.641 62.100 0.043 0.000 1.139 27 T CB -0.192 68.694 68.868 0.031 0.000 0.867 27 T HN 0.451 nan 8.240 nan 0.000 0.454 28 Q N 0.638 120.495 119.800 0.096 0.000 2.083 28 Q HA 0.142 4.479 4.340 -0.005 0.000 0.198 28 Q C 2.513 178.694 176.000 0.302 0.000 0.969 28 Q CA 0.860 56.772 55.803 0.182 0.000 0.838 28 Q CB -0.572 28.291 28.738 0.210 0.000 0.900 28 Q HN 0.485 nan 8.270 nan 0.000 0.436 29 L N 0.344 121.679 121.223 0.186 0.000 2.046 29 L HA -0.163 4.175 4.340 -0.005 0.000 0.208 29 L C 2.766 179.726 176.870 0.150 0.000 1.077 29 L CA 1.198 56.133 54.840 0.159 0.000 0.747 29 L CB -0.443 41.656 42.059 0.067 0.000 0.896 29 L HN 0.190 nan 8.230 nan 0.000 0.432 30 R N 0.493 121.052 120.500 0.099 0.000 2.080 30 R HA -0.178 4.159 4.340 -0.005 0.000 0.236 30 R C 2.490 178.827 176.300 0.063 0.000 1.137 30 R CA 1.588 57.729 56.100 0.068 0.000 0.943 30 R CB -0.105 30.223 30.300 0.046 0.000 0.846 30 R HN 0.271 nan 8.270 nan 0.000 0.431 31 R N -0.720 119.806 120.500 0.044 0.000 2.081 31 R HA -0.127 4.210 4.340 -0.005 0.000 0.235 31 R C 2.295 178.549 176.300 -0.076 0.000 1.131 31 R CA 1.825 57.905 56.100 -0.034 0.000 0.960 31 R CB -0.400 29.834 30.300 -0.111 0.000 0.856 31 R HN 0.236 nan 8.270 nan 0.000 0.436 32 F N 0.155 120.096 119.950 -0.014 0.000 2.102 32 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 32 F C 2.650 178.411 175.800 -0.066 0.000 1.105 32 F CA 1.485 59.462 58.000 -0.040 0.000 1.239 32 F CB -0.763 38.218 39.000 -0.031 0.000 0.991 32 F HN 0.157 nan 8.300 nan 0.000 0.474 33 G N -0.224 108.663 108.800 0.144 0.000 2.491 33 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.218 33 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.218 33 G C 1.320 176.214 174.900 -0.010 0.000 1.180 33 G CA 1.415 46.546 45.100 0.052 0.000 0.774 33 G HN 0.233 nan 8.290 nan 0.000 0.562 34 D N 0.526 120.926 120.400 -0.000 0.000 2.144 34 D HA -0.032 4.605 4.640 -0.005 0.000 0.200 34 D C 2.503 178.703 176.300 -0.167 0.000 0.978 34 D CA 0.798 54.801 54.000 0.004 0.000 0.833 34 D CB -0.162 40.690 40.800 0.085 0.000 0.961 34 D HN 0.319 nan 8.370 nan 0.000 0.470 35 K N 0.110 120.361 120.400 -0.247 0.000 2.097 35 K HA -0.103 4.214 4.320 -0.005 0.000 0.206 35 K C 2.040 178.147 176.600 -0.823 0.000 1.049 35 K CA 0.425 56.318 56.287 -0.658 0.000 0.933 35 K CB -0.112 32.225 32.500 -0.273 0.000 0.717 35 K HN 0.056 nan 8.250 nan 0.000 0.442 36 L N 1.424 122.428 121.223 -0.365 0.000 2.156 36 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 36 L C 1.753 178.466 176.870 -0.260 0.000 1.095 36 L CA 1.635 56.327 54.840 -0.247 0.000 0.770 36 L CB -0.488 41.519 42.059 -0.086 0.000 0.914 36 L HN 0.087 nan 8.230 nan 0.000 0.439 37 N N -0.257 118.297 118.700 -0.243 0.000 2.092 37 N HA -0.234 4.503 4.740 -0.005 0.000 0.189 37 N C 1.780 177.239 175.510 -0.084 0.000 1.040 37 N CA 2.015 54.994 53.050 -0.119 0.000 0.845 37 N CB -0.435 38.031 38.487 -0.036 0.000 1.017 37 N HN 0.454 nan 8.380 nan 0.000 0.426 38 F N 0.183 120.138 119.950 0.009 0.000 2.494 38 F HA 0.170 4.695 4.527 -0.003 0.000 0.298 38 F C 2.090 177.893 175.800 0.006 0.000 1.106 38 F CA 0.605 58.608 58.000 0.005 0.000 1.452 38 F CB -0.640 38.360 39.000 0.000 0.000 1.085 38 F HN 0.010 nan 8.300 nan 0.000 0.569 39 R N -0.125 120.244 120.500 -0.219 0.000 2.161 39 R HA -0.069 4.268 4.340 -0.005 0.000 0.213 39 R C 2.109 178.410 176.300 0.001 0.000 1.055 39 R CA 0.708 56.760 56.100 -0.081 0.000 0.996 39 R CB -0.122 29.990 30.300 -0.314 0.000 0.901 39 R HN 0.351 nan 8.270 nan 0.000 0.456 40 Q N 0.952 120.738 119.800 -0.023 0.000 1.969 40 Q HA -0.125 4.212 4.340 -0.005 0.000 0.198 40 Q C 1.770 177.782 176.000 0.019 0.000 0.978 40 Q CA 1.980 57.778 55.803 -0.008 0.000 0.830 40 Q CB 0.073 28.800 28.738 -0.019 0.000 0.896 40 Q HN 0.170 nan 8.270 nan 0.000 0.431 41 K N -1.055 119.364 120.400 0.031 0.000 2.225 41 K HA 0.134 4.451 4.320 -0.005 0.000 0.204 41 K C -0.052 176.574 176.600 0.043 0.000 1.047 41 K CA 0.657 56.963 56.287 0.032 0.000 0.970 41 K CB 0.429 32.945 32.500 0.026 0.000 0.939 41 K HN 0.237 nan 8.250 nan 0.000 0.472 42 L N 2.349 123.608 121.223 0.059 0.000 3.598 42 L HA -0.198 4.139 4.340 -0.005 0.000 0.422 42 L C -0.212 176.681 176.870 0.038 0.000 1.262 42 L CA -0.331 54.545 54.840 0.061 0.000 0.889 42 L CB -1.890 40.207 42.059 0.063 0.000 1.857 42 L HN 0.258 nan 8.230 nan 0.000 0.858 43 L N 0.000 121.243 121.223 0.034 0.000 0.000 43 L HA 0.000 4.337 4.340 -0.005 0.000 0.000 43 L CA 0.000 54.854 54.840 0.023 0.000 0.000 43 L CB 0.000 42.072 42.059 0.022 0.000 0.000 43 L HN 0.000 nan 8.230 nan 0.000 0.000