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 1axc_1_F DATA FIRST_RESID 143 DATA SEQUENCE RQTSMTDFYH SKRRLIFS 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 143 R HA 0.000 nan 4.340 nan 0.000 0.208 143 R C 0.000 176.313 176.300 0.022 0.000 0.893 143 R CA 0.000 56.107 56.100 0.012 0.000 0.921 143 R CB 0.000 30.303 30.300 0.006 0.000 0.687 144 Q N 4.003 123.817 119.800 0.023 0.000 2.295 144 Q HA 0.166 nan 4.340 nan 0.000 0.259 144 Q C 0.220 176.247 176.000 0.046 0.000 0.976 144 Q CA -0.321 55.504 55.803 0.036 0.000 0.923 144 Q CB 0.473 29.228 28.738 0.029 0.000 1.185 144 Q HN 0.241 8.521 8.270 0.017 0.000 0.410 145 T N 1.484 116.088 114.554 0.085 0.000 2.847 145 T HA 0.298 nan 4.350 nan 0.000 0.279 145 T C -0.171 174.615 174.700 0.143 0.000 0.984 145 T CA -1.488 60.677 62.100 0.108 0.000 0.988 145 T CB 1.241 70.236 68.868 0.212 0.000 1.040 145 T HN 0.212 8.513 8.240 0.101 0.000 0.528 146 S N 0.986 116.771 115.700 0.141 0.000 2.566 146 S HA 0.292 nan 4.470 nan 0.000 0.298 146 S C 1.287 176.038 174.600 0.251 0.000 1.083 146 S CA -1.172 57.113 58.200 0.141 0.000 0.978 146 S CB 3.059 66.298 63.200 0.065 0.000 1.073 146 S HN -0.018 8.629 8.310 0.079 -0.290 0.491 147 M N 2.143 121.869 119.600 0.210 0.000 2.143 147 M HA -0.248 nan 4.480 nan 0.000 0.258 147 M C 1.454 177.912 176.300 0.263 0.000 1.071 147 M CA 3.028 58.478 55.300 0.249 0.000 1.088 147 M CB -1.644 31.053 32.600 0.162 0.000 1.360 147 M HN 0.703 9.077 8.290 0.139 0.000 0.404 148 T N -6.281 108.361 114.554 0.147 0.000 3.051 148 T HA -0.199 nan 4.350 nan 0.000 0.269 148 T C 1.087 175.790 174.700 0.005 0.000 1.127 148 T CA 1.999 64.147 62.100 0.080 0.000 1.107 148 T CB -1.277 67.612 68.868 0.034 0.000 0.898 148 T HN -0.047 8.242 8.240 0.116 0.020 0.517 149 D N 0.234 120.596 120.400 -0.062 0.000 2.317 149 D HA -0.000 nan 4.640 nan 0.000 0.211 149 D C 0.333 176.320 176.300 -0.522 0.000 0.966 149 D CA 1.942 55.740 54.000 -0.337 0.000 0.876 149 D CB 0.290 40.744 40.800 -0.577 0.000 0.927 149 D HN 0.115 8.330 8.370 0.047 0.183 0.519 150 F N -3.020 116.787 119.950 -0.238 0.000 2.602 150 F HA 0.030 nan 4.527 nan 0.000 0.284 150 F C 0.190 175.652 175.800 -0.563 0.000 1.111 150 F CA 1.000 58.718 58.000 -0.470 0.000 1.405 150 F CB 1.571 40.122 39.000 -0.749 0.000 1.121 150 F HN -0.662 7.552 8.300 0.127 0.162 0.603 151 Y N -3.475 116.955 120.300 0.217 0.000 2.549 151 Y HA 0.138 nan 4.550 nan 0.000 0.339 151 Y C -0.681 175.296 175.900 0.127 0.000 1.053 151 Y CA -1.745 56.447 58.100 0.152 0.000 1.105 151 Y CB 1.826 40.361 38.460 0.124 0.000 1.258 151 Y HN -0.822 7.480 8.280 0.038 0.000 0.478 152 H N 2.409 121.617 119.070 0.231 0.000 2.764 152 H HA 0.068 nan 4.556 nan 0.000 0.341 152 H C -0.729 174.663 175.328 0.107 0.000 1.072 152 H CA 0.508 56.630 56.048 0.123 0.000 1.444 152 H CB 0.650 30.467 29.762 0.092 0.000 1.458 152 H HN 0.053 8.613 8.280 0.466 0.000 0.572 153 S N 3.388 118.836 115.700 -0.421 0.000 2.501 153 S HA 0.193 nan 4.470 nan 0.000 0.301 153 S C -1.180 173.194 174.600 -0.377 0.000 1.096 153 S CA -0.597 57.445 58.200 -0.263 0.000 1.063 153 S CB 1.608 64.730 63.200 -0.130 0.000 1.042 153 S HN 0.079 8.043 8.310 -0.577 0.000 0.494 154 K N 3.212 123.520 120.400 -0.154 0.000 2.471 154 K HA 0.086 nan 4.320 nan 0.000 0.252 154 K C -1.442 175.135 176.600 -0.039 0.000 0.938 154 K CA -0.085 56.156 56.287 -0.077 0.000 0.796 154 K CB 1.720 34.228 32.500 0.013 0.000 1.161 154 K HN 0.322 8.522 8.250 -0.085 0.000 0.425 155 R N 4.582 125.064 120.500 -0.030 0.000 2.410 155 R HA 0.157 nan 4.340 nan 0.000 0.288 155 R C -0.472 175.823 176.300 -0.009 0.000 1.051 155 R CA -0.155 55.932 56.100 -0.022 0.000 1.021 155 R CB 0.670 30.957 30.300 -0.021 0.000 1.032 155 R HN 0.324 8.577 8.270 -0.030 0.000 0.481 156 R N 1.998 122.487 120.500 -0.019 0.000 2.628 156 R HA 0.194 nan 4.340 nan 0.000 0.288 156 R C -0.947 175.320 176.300 -0.056 0.000 0.980 156 R CA -0.628 55.461 56.100 -0.018 0.000 0.891 156 R CB 1.856 32.146 30.300 -0.016 0.000 1.188 156 R HN 0.227 8.479 8.270 -0.029 0.000 0.450 157 L N 3.335 124.524 121.223 -0.057 0.000 2.277 157 L HA 0.145 nan 4.340 nan 0.000 0.284 157 L C -0.722 175.956 176.870 -0.321 0.000 1.028 157 L CA -0.836 53.882 54.840 -0.204 0.000 0.835 157 L CB 0.688 42.692 42.059 -0.092 0.000 1.215 157 L HN 0.268 8.500 8.230 0.003 0.000 0.425 158 I N 3.570 123.916 120.570 -0.373 0.000 2.352 158 I HA 0.014 nan 4.170 nan 0.000 0.290 158 I C -0.280 175.551 176.117 -0.477 0.000 1.036 158 I CA -0.889 60.246 61.300 -0.275 0.000 1.336 158 I CB -0.524 37.386 38.000 -0.150 0.000 1.407 158 I HN 0.281 8.291 8.210 -0.334 0.000 0.497 159 F N 7.613 127.564 119.950 0.002 0.000 2.366 159 F HA 0.225 nan 4.527 nan 0.000 0.366 159 F C -0.186 175.615 175.800 0.001 0.000 1.096 159 F CA -0.160 57.840 58.000 0.001 0.000 1.060 159 F CB 0.483 39.483 39.000 0.002 0.000 1.282 159 F HN 0.260 8.639 8.300 0.133 0.000 0.450 160 S N 0.000 115.769 115.700 0.115 0.000 0.000 160 S HA 0.000 nan 4.470 nan 0.000 0.000 160 S CA 0.000 58.245 58.200 0.075 0.000 0.000 160 S CB 0.000 63.219 63.200 0.031 0.000 0.000 160 S HN 0.000 8.353 8.310 0.072 0.000 0.000