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 1kmc_1_D DATA FIRST_RESID 134 DATA SEQUENCE ETHADYLLRT GQVVDIS 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 134 E HA 0.000 nan 4.350 nan 0.000 0.291 134 E C 0.000 176.629 176.600 0.048 0.000 1.382 134 E CA 0.000 56.421 56.400 0.035 0.000 0.976 134 E CB 0.000 29.712 29.700 0.020 0.000 0.812 135 T N 0.709 115.299 114.554 0.060 0.000 2.761 135 T HA 0.085 4.435 4.350 0.000 0.000 0.296 135 T C 1.179 175.954 174.700 0.125 0.000 0.934 135 T CA -0.099 62.050 62.100 0.081 0.000 1.091 135 T CB 0.608 69.514 68.868 0.063 0.000 0.896 135 T HN 0.160 nan 8.240 nan 0.000 0.515 136 H N 4.758 123.858 119.070 0.049 0.000 2.353 136 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 136 H C 2.042 177.446 175.328 0.128 0.000 1.090 136 H CA 1.929 58.031 56.048 0.090 0.000 1.327 136 H CB -0.365 29.414 29.762 0.028 0.000 1.383 136 H HN 0.808 nan 8.280 nan 0.000 0.508 137 A N 0.357 123.298 122.820 0.202 0.000 2.131 137 A HA -0.159 4.161 4.320 0.000 0.000 0.220 137 A C 1.662 179.254 177.584 0.014 0.000 1.158 137 A CA 1.840 53.944 52.037 0.113 0.000 0.665 137 A CB -0.264 18.804 19.000 0.113 0.000 0.795 137 A HN 0.459 nan 8.150 nan 0.000 0.460 138 D N -3.058 117.356 120.400 0.024 0.000 2.367 138 D HA 0.090 4.730 4.640 0.000 0.000 0.207 138 D C 1.311 177.609 176.300 -0.004 0.000 1.034 138 D CA 0.167 54.173 54.000 0.009 0.000 0.861 138 D CB -0.141 40.678 40.800 0.031 0.000 0.943 138 D HN 0.504 nan 8.370 nan 0.000 0.515 139 Y N 1.511 121.712 120.300 -0.166 0.000 2.114 139 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 139 Y C 1.678 177.472 175.900 -0.177 0.000 1.143 139 Y CA 1.266 59.255 58.100 -0.185 0.000 1.135 139 Y CB -0.273 38.011 38.460 -0.293 0.000 0.980 139 Y HN -0.127 nan 8.280 nan 0.000 0.499 140 L N 0.033 121.059 121.223 -0.328 0.000 2.187 140 L HA -0.221 4.119 4.340 0.000 0.000 0.213 140 L C 2.326 179.058 176.870 -0.230 0.000 1.100 140 L CA 1.361 56.014 54.840 -0.313 0.000 0.765 140 L CB -1.781 40.175 42.059 -0.171 0.000 0.904 140 L HN 0.386 nan 8.230 nan 0.000 0.437 141 L N -0.550 120.573 121.223 -0.166 0.000 1.982 141 L HA -0.137 4.203 4.340 0.000 0.000 0.206 141 L C 2.800 179.595 176.870 -0.124 0.000 1.078 141 L CA 1.011 55.784 54.840 -0.111 0.000 0.749 141 L CB -0.612 41.409 42.059 -0.064 0.000 0.894 141 L HN 0.139 nan 8.230 nan 0.000 0.436 142 R N 0.100 120.530 120.500 -0.117 0.000 2.139 142 R HA -0.181 4.159 4.340 0.000 0.000 0.243 142 R C 1.960 178.170 176.300 -0.149 0.000 1.145 142 R CA 2.009 58.049 56.100 -0.101 0.000 0.976 142 R CB -0.205 30.059 30.300 -0.059 0.000 0.866 142 R HN 0.559 nan 8.270 nan 0.000 0.449 143 T N -4.040 110.353 114.554 -0.268 0.000 3.086 143 T HA 0.223 4.573 4.350 0.000 0.000 0.250 143 T C 1.196 175.764 174.700 -0.221 0.000 1.074 143 T CA 0.359 62.279 62.100 -0.300 0.000 0.988 143 T CB 0.722 69.238 68.868 -0.587 0.000 0.988 143 T HN 0.395 nan 8.240 nan 0.000 0.530 144 G N 1.679 110.371 108.800 -0.179 0.000 2.155 144 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 144 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 144 G C 0.746 175.575 174.900 -0.118 0.000 0.983 144 G CA 0.559 45.585 45.100 -0.123 0.000 0.676 144 G HN 0.574 nan 8.290 nan 0.000 0.528 145 Q N -0.686 119.017 119.800 -0.162 0.000 2.224 145 Q HA 0.116 4.456 4.340 0.000 0.000 0.203 145 Q C 1.458 177.414 176.000 -0.074 0.000 0.970 145 Q CA 0.908 56.640 55.803 -0.119 0.000 0.865 145 Q CB 0.163 28.810 28.738 -0.151 0.000 0.922 145 Q HN 0.532 nan 8.270 nan 0.000 0.445 146 V N 2.463 122.331 119.914 -0.077 0.000 2.599 146 V HA 0.049 4.169 4.120 0.000 0.000 0.300 146 V C 0.315 176.390 176.094 -0.031 0.000 1.034 146 V CA 0.043 62.316 62.300 -0.044 0.000 1.115 146 V CB 0.278 32.076 31.823 -0.043 0.000 0.934 146 V HN 0.137 nan 8.190 nan 0.000 0.485 147 V N 1.372 121.275 119.914 -0.017 0.000 3.206 147 V HA 0.681 4.801 4.120 0.000 0.000 0.305 147 V C -0.937 175.153 176.094 -0.006 0.000 1.257 147 V CA -1.137 61.156 62.300 -0.013 0.000 1.057 147 V CB 2.300 34.116 31.823 -0.011 0.000 1.075 147 V HN 0.681 nan 8.190 nan 0.000 0.443 148 D N 0.708 121.105 120.400 -0.005 0.000 2.347 148 D HA 0.361 5.001 4.640 0.000 0.000 0.235 148 D C 0.697 176.997 176.300 0.001 0.000 1.149 148 D CA -0.099 53.900 54.000 -0.002 0.000 0.850 148 D CB 1.266 42.065 40.800 -0.003 0.000 1.061 148 D HN 0.692 nan 8.370 nan 0.000 0.487 149 I N 2.586 123.158 120.570 0.003 0.000 2.830 149 I HA -0.120 4.050 4.170 0.000 0.000 0.263 149 I C 0.798 176.917 176.117 0.004 0.000 1.230 149 I CA 0.239 61.542 61.300 0.005 0.000 1.480 149 I CB -0.064 37.941 38.000 0.008 0.000 1.095 149 I HN 0.429 nan 8.210 nan 0.000 0.455 150 S N 0.000 115.702 115.700 0.003 0.000 0.000 150 S HA 0.000 4.470 4.470 0.000 0.000 0.000 150 S CA 0.000 58.201 58.200 0.002 0.000 0.000 150 S CB 0.000 63.201 63.200 0.002 0.000 0.000 150 S HN 0.000 nan 8.310 nan 0.000 0.000