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 1btt_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVSELLISTA VQGILFALLG A 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.901 174.900 0.002 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 V N 4.060 123.974 119.914 0.001 0.000 2.490 3 V HA -0.296 3.825 4.120 0.001 0.000 0.250 3 V C 0.818 176.913 176.094 0.002 0.000 1.061 3 V CA 1.853 64.153 62.300 0.001 0.000 1.064 3 V CB 0.570 32.394 31.823 0.001 0.000 0.670 3 V HN 0.200 8.391 8.190 0.001 0.000 0.461 4 S N -1.202 114.499 115.700 0.002 0.000 2.368 4 S HA -0.295 4.176 4.470 0.002 0.000 0.224 4 S C 1.832 176.434 174.600 0.003 0.000 1.029 4 S CA 2.868 61.069 58.200 0.002 0.000 0.988 4 S CB -0.550 62.652 63.200 0.002 0.000 0.838 4 S HN -0.134 8.154 8.310 0.002 0.023 0.462 5 E N 2.016 122.217 120.200 0.003 0.000 2.153 5 E HA -0.270 4.082 4.350 0.004 0.000 0.194 5 E C 2.297 178.900 176.600 0.004 0.000 0.988 5 E CA 2.497 58.900 56.400 0.004 0.000 0.811 5 E CB -0.390 29.312 29.700 0.003 0.000 0.746 5 E HN -0.566 7.796 8.360 0.003 0.000 0.466 6 L N -2.268 118.958 121.223 0.003 0.000 2.217 6 L HA -0.207 4.136 4.340 0.004 0.000 0.211 6 L C 1.737 178.609 176.870 0.004 0.000 1.107 6 L CA 2.392 57.234 54.840 0.004 0.000 0.783 6 L CB -0.045 42.015 42.059 0.002 0.000 0.919 6 L HN -0.585 7.525 8.230 0.003 0.121 0.442 7 L N -0.806 120.419 121.223 0.003 0.000 2.179 7 L HA -0.295 4.047 4.340 0.003 0.000 0.208 7 L C 1.760 178.633 176.870 0.006 0.000 1.096 7 L CA 2.772 57.614 54.840 0.004 0.000 0.779 7 L CB 0.114 42.174 42.059 0.003 0.000 0.922 7 L HN -0.712 7.378 8.230 0.003 0.141 0.443 8 I N -0.866 119.708 120.570 0.006 0.000 2.315 8 I HA -0.622 3.553 4.170 0.008 0.000 0.248 8 I C 1.718 177.841 176.117 0.010 0.000 1.117 8 I CA 4.250 65.555 61.300 0.008 0.000 1.404 8 I CB -0.465 37.539 38.000 0.007 0.000 1.071 8 I HN -0.457 7.664 8.210 0.005 0.092 0.419 9 S N -0.084 115.622 115.700 0.010 0.000 2.348 9 S HA -0.357 4.121 4.470 0.014 0.000 0.221 9 S C 1.981 176.590 174.600 0.015 0.000 1.033 9 S CA 3.675 61.883 58.200 0.012 0.000 1.010 9 S CB -0.075 63.131 63.200 0.010 0.000 0.891 9 S HN -0.554 7.761 8.310 0.008 0.000 0.442 10 T N 1.732 116.293 114.554 0.011 0.000 2.833 10 T HA -0.307 4.051 4.350 0.013 0.000 0.269 10 T C 1.054 175.763 174.700 0.015 0.000 1.054 10 T CA 3.097 65.203 62.100 0.011 0.000 1.135 10 T CB -0.009 68.861 68.868 0.004 0.000 0.869 10 T HN -0.743 7.502 8.240 0.009 0.000 0.466 11 A N 0.346 123.175 122.820 0.014 0.000 1.968 11 A HA -0.080 4.249 4.320 0.016 0.000 0.217 11 A C 1.904 179.504 177.584 0.026 0.000 1.169 11 A CA 2.861 54.908 52.037 0.017 0.000 0.638 11 A CB -0.855 18.153 19.000 0.013 0.000 0.812 11 A HN -0.445 7.592 8.150 0.012 0.120 0.446 12 V N -1.173 118.757 119.914 0.026 0.000 2.667 12 V HA -0.410 3.728 4.120 0.030 0.000 0.252 12 V C 2.071 178.195 176.094 0.049 0.000 1.065 12 V CA 3.239 65.558 62.300 0.032 0.000 1.083 12 V CB -1.152 30.686 31.823 0.025 0.000 0.692 12 V HN -0.358 7.715 8.190 0.022 0.130 0.468 13 Q N 0.731 120.563 119.800 0.054 0.000 2.049 13 Q HA -0.238 4.163 4.340 0.102 0.000 0.198 13 Q C 2.558 178.631 176.000 0.121 0.000 0.971 13 Q CA 3.350 59.204 55.803 0.086 0.000 0.833 13 Q CB -0.046 28.729 28.738 0.061 0.000 0.896 13 Q HN -0.539 7.619 8.270 0.040 0.135 0.434 14 G N -1.176 107.669 108.800 0.076 0.000 2.402 14 G HA2 -0.245 3.763 3.960 0.080 0.000 0.216 14 G HA3 -0.245 3.739 3.960 0.040 0.000 0.216 14 G C 1.262 176.229 174.900 0.111 0.000 1.162 14 G CA 1.719 46.865 45.100 0.078 0.000 0.777 14 G HN -0.676 7.643 8.290 0.049 0.000 0.539 15 I N 1.650 122.266 120.570 0.077 0.000 2.361 15 I HA -0.464 3.743 4.170 0.062 0.000 0.251 15 I C 1.419 177.579 176.117 0.072 0.000 1.133 15 I CA 3.364 64.703 61.300 0.064 0.000 1.413 15 I CB -0.046 37.978 38.000 0.040 0.000 1.073 15 I HN -0.509 7.737 8.210 0.060 0.000 0.424 16 L N -1.515 119.758 121.223 0.083 0.000 2.201 16 L HA -0.332 4.020 4.340 0.019 0.000 0.212 16 L C 1.941 178.836 176.870 0.042 0.000 1.105 16 L CA 2.746 57.617 54.840 0.051 0.000 0.775 16 L CB -0.204 41.887 42.059 0.053 0.000 0.913 16 L HN -0.487 7.781 8.230 0.090 0.015 0.440 17 F N -0.825 119.125 119.950 -0.000 0.000 2.416 17 F HA -0.269 4.258 4.527 -0.000 0.000 0.296 17 F C 0.941 176.741 175.800 -0.000 0.000 1.099 17 F CA 2.933 60.933 58.000 -0.000 0.000 1.427 17 F CB 0.238 39.238 39.000 -0.000 0.000 1.079 17 F HN -0.874 7.456 8.300 0.285 0.140 0.536 18 A N 0.563 123.484 122.820 0.169 0.000 1.873 18 A HA -0.269 4.125 4.320 0.123 0.000 0.215 18 A C 1.679 179.286 177.584 0.039 0.000 1.186 18 A CA 3.159 55.256 52.037 0.100 0.000 0.616 18 A CB -0.845 18.199 19.000 0.073 0.000 0.823 18 A HN -0.371 7.747 8.150 0.167 0.132 0.442 19 L N -2.268 118.963 121.223 0.014 0.000 2.027 19 L HA -0.301 4.036 4.340 -0.004 0.000 0.206 19 L C 2.198 179.041 176.870 -0.045 0.000 1.074 19 L CA 3.294 58.127 54.840 -0.013 0.000 0.745 19 L CB 0.041 42.091 42.059 -0.015 0.000 0.898 19 L HN -0.644 7.600 8.230 0.024 0.000 0.433 20 L N -2.205 118.962 121.223 -0.094 0.000 2.191 20 L HA -0.246 4.023 4.340 -0.119 0.000 0.212 20 L C 1.515 178.302 176.870 -0.137 0.000 1.103 20 L CA 1.623 56.369 54.840 -0.157 0.000 0.769 20 L CB 0.071 41.950 42.059 -0.301 0.000 0.908 20 L HN -0.537 7.636 8.230 -0.094 0.000 0.438 21 G N -2.075 106.672 108.800 -0.089 0.000 2.430 21 G HA2 -0.191 3.746 3.960 -0.039 0.000 0.216 21 G HA3 -0.191 3.795 3.960 0.043 0.000 0.216 21 G C -0.577 174.320 174.900 -0.006 0.000 1.146 21 G CA -0.006 45.083 45.100 -0.020 0.000 0.793 21 G HN -0.475 7.643 8.290 -0.067 0.132 0.537 22 A N 0.000 122.816 122.820 -0.007 0.000 2.254 22 A HA 0.000 4.322 4.320 0.004 0.000 0.244 22 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 22 A CB 0.000 19.000 19.000 0.001 0.000 0.831 22 A HN 0.000 8.046 8.150 -0.009 0.098 0.486