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 3lcn_1_D DATA FIRST_RESID 129 DATA SEQUENCE KMKLLKKKIE EQREILQKTH HK 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 129 K HA 0.000 4.321 4.320 0.001 0.000 0.191 129 K C 0.000 176.601 176.600 0.001 0.000 0.988 129 K CA 0.000 56.288 56.287 0.001 0.000 0.838 129 K CB 0.000 32.501 32.500 0.001 0.000 1.064 130 M N 4.031 123.632 119.600 0.001 0.000 2.419 130 M HA 0.003 4.484 4.480 0.001 0.000 0.264 130 M C 0.502 176.803 176.300 0.001 0.000 1.082 130 M CA 1.502 56.803 55.300 0.001 0.000 1.119 130 M CB 0.462 33.063 32.600 0.001 0.000 1.398 130 M HN 0.048 8.339 8.290 0.001 0.000 0.453 131 K N 0.048 120.449 120.400 0.001 0.000 2.031 131 K HA -0.196 4.125 4.320 0.002 0.000 0.205 131 K C 1.718 178.319 176.600 0.002 0.000 1.049 131 K CA 2.445 58.733 56.287 0.002 0.000 0.939 131 K CB -0.231 32.270 32.500 0.001 0.000 0.717 131 K HN -0.137 8.114 8.250 0.001 0.000 0.438 132 L N -0.417 120.807 121.223 0.001 0.000 2.042 132 L HA -0.190 4.151 4.340 0.002 0.000 0.210 132 L C 1.377 178.248 176.870 0.002 0.000 1.076 132 L CA 2.777 57.618 54.840 0.002 0.000 0.749 132 L CB -0.884 41.176 42.059 0.001 0.000 0.893 132 L HN -0.328 7.944 8.230 0.001 -0.042 0.432 133 L N -2.153 119.071 121.223 0.002 0.000 2.056 133 L HA -0.301 4.040 4.340 0.002 0.000 0.207 133 L C 1.843 178.714 176.870 0.002 0.000 1.078 133 L CA 2.913 57.754 54.840 0.002 0.000 0.749 133 L CB -1.047 41.013 42.059 0.002 0.000 0.901 133 L HN -0.397 7.990 8.230 0.002 -0.157 0.433 134 K N -1.135 119.267 120.400 0.002 0.000 2.032 134 K HA -0.441 3.881 4.320 0.003 0.000 0.209 134 K C 2.072 178.674 176.600 0.003 0.000 1.048 134 K CA 2.931 59.220 56.287 0.002 0.000 0.927 134 K CB -0.571 31.930 32.500 0.002 0.000 0.712 134 K HN -0.668 7.584 8.250 0.002 0.000 0.441 135 K N -1.091 119.311 120.400 0.003 0.000 2.057 135 K HA -0.291 4.031 4.320 0.003 0.000 0.207 135 K C 2.394 178.996 176.600 0.003 0.000 1.049 135 K CA 3.183 59.472 56.287 0.003 0.000 0.931 135 K CB -0.199 32.303 32.500 0.003 0.000 0.714 135 K HN -0.625 7.627 8.250 0.002 0.000 0.440 136 K N -1.425 118.977 120.400 0.003 0.000 2.057 136 K HA -0.265 4.056 4.320 0.003 0.000 0.207 136 K C 2.603 179.205 176.600 0.003 0.000 1.049 136 K CA 3.194 59.483 56.287 0.003 0.000 0.931 136 K CB -0.154 32.347 32.500 0.002 0.000 0.714 136 K HN -0.550 7.702 8.250 0.002 0.000 0.440 137 I N -0.285 120.287 120.570 0.003 0.000 2.163 137 I HA -0.556 3.617 4.170 0.004 0.000 0.243 137 I C 1.740 177.860 176.117 0.005 0.000 1.085 137 I CA 4.203 65.505 61.300 0.004 0.000 1.347 137 I CB -0.236 37.766 38.000 0.004 0.000 1.044 137 I HN -0.217 7.995 8.210 0.003 0.000 0.408 138 E N -0.955 119.248 120.200 0.005 0.000 2.077 138 E HA -0.439 3.915 4.350 0.006 0.000 0.193 138 E C 2.339 178.943 176.600 0.006 0.000 0.989 138 E CA 3.403 59.806 56.400 0.006 0.000 0.800 138 E CB -0.446 29.257 29.700 0.005 0.000 0.746 138 E HN -0.484 7.879 8.360 0.004 0.000 0.452 139 E N -0.134 120.069 120.200 0.005 0.000 2.077 139 E HA -0.391 3.963 4.350 0.006 0.000 0.193 139 E C 2.407 179.010 176.600 0.006 0.000 0.989 139 E CA 2.950 59.354 56.400 0.006 0.000 0.800 139 E CB -0.125 29.578 29.700 0.005 0.000 0.746 139 E HN -0.429 7.934 8.360 0.005 0.000 0.452 140 Q N -1.998 117.805 119.800 0.005 0.000 2.123 140 Q HA -0.222 4.120 4.340 0.004 0.000 0.199 140 Q C 2.870 178.874 176.000 0.007 0.000 0.966 140 Q CA 2.372 58.178 55.803 0.005 0.000 0.845 140 Q CB -0.437 28.303 28.738 0.004 0.000 0.907 140 Q HN -0.493 7.780 8.270 0.005 0.000 0.439 141 R N -0.418 120.087 120.500 0.008 0.000 2.096 141 R HA -0.350 3.997 4.340 0.011 0.000 0.235 141 R C 2.248 178.556 176.300 0.014 0.000 1.127 141 R CA 3.587 59.694 56.100 0.011 0.000 0.968 141 R CB -0.201 30.105 30.300 0.010 0.000 0.861 141 R HN -0.012 8.262 8.270 0.007 0.000 0.440 142 E N 0.229 120.436 120.200 0.013 0.000 2.051 142 E HA -0.289 4.072 4.350 0.018 0.000 0.192 142 E C 2.354 178.964 176.600 0.016 0.000 0.991 142 E CA 2.999 59.408 56.400 0.015 0.000 0.799 142 E CB -0.214 29.493 29.700 0.013 0.000 0.748 142 E HN -0.480 7.887 8.360 0.011 0.000 0.449 143 I N -0.743 119.833 120.570 0.011 0.000 2.226 143 I HA -0.425 3.750 4.170 0.009 0.000 0.245 143 I C 2.217 178.337 176.117 0.005 0.000 1.100 143 I CA 3.418 64.723 61.300 0.008 0.000 1.374 143 I CB 0.004 38.006 38.000 0.004 0.000 1.057 143 I HN -0.467 7.748 8.210 0.009 0.000 0.413 144 L N -1.289 119.938 121.223 0.007 0.000 2.191 144 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 144 L C 1.751 178.628 176.870 0.013 0.000 1.103 144 L CA 2.026 56.870 54.840 0.006 0.000 0.769 144 L CB -0.717 41.348 42.059 0.010 0.000 0.908 144 L HN -0.404 7.831 8.230 0.008 0.000 0.438 145 Q N -0.697 119.118 119.800 0.025 0.000 2.119 145 Q HA -0.263 4.111 4.340 0.056 0.000 0.201 145 Q C 1.789 177.835 176.000 0.077 0.000 0.972 145 Q CA 2.326 58.158 55.803 0.049 0.000 0.847 145 Q CB -0.408 28.356 28.738 0.044 0.000 0.903 145 Q HN -0.148 7.996 8.270 0.022 0.139 0.433 146 K N -2.099 118.331 120.400 0.049 0.000 2.211 146 K HA -0.184 4.227 4.320 0.152 0.000 0.203 146 K C 1.683 178.237 176.600 -0.076 0.000 1.050 146 K CA 2.354 58.683 56.287 0.069 0.000 0.945 146 K CB -0.030 32.492 32.500 0.037 0.000 0.732 146 K HN -0.462 7.807 8.250 0.031 0.000 0.451 147 T N -2.154 112.299 114.554 -0.169 0.000 2.904 147 T HA -0.203 3.897 4.350 -0.417 0.000 0.267 147 T C -0.367 173.881 174.700 -0.755 0.000 1.059 147 T CA 1.602 63.489 62.100 -0.355 0.000 1.137 147 T CB 0.422 69.234 68.868 -0.094 0.000 0.879 147 T HN -0.520 7.662 8.240 -0.082 0.009 0.467 148 H N -4.503 114.570 119.070 0.004 0.000 2.594 148 H HA -0.374 4.172 4.556 -0.022 -0.003 0.316 148 H C -0.723 174.538 175.328 -0.111 0.000 1.107 148 H CA 1.138 57.157 56.048 -0.049 0.000 1.133 148 H CB -2.912 26.802 29.762 -0.080 0.000 1.459 148 H HN -0.619 7.500 8.280 -0.057 0.127 0.411 149 H N -3.330 115.736 119.070 -0.007 0.000 2.652 149 H HA 0.028 4.616 4.556 0.052 0.000 0.274 149 H C -0.729 174.609 175.328 0.017 0.000 1.021 149 H CA 0.339 56.393 56.048 0.010 0.000 1.187 149 H CB 1.265 31.005 29.762 -0.038 0.000 1.505 149 H HN 0.221 8.535 8.280 0.080 0.014 0.530 150 K N 0.000 120.469 120.400 0.115 0.000 2.780 150 K HA 0.000 4.365 4.320 0.075 0.000 0.191 150 K CA 0.000 56.332 56.287 0.075 0.000 0.838 150 K CB 0.000 32.535 32.500 0.058 0.000 1.064 150 K HN 0.000 8.308 8.250 0.096 0.000 0.543