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 2jos_1_A DATA FIRST_RESID 1 DATA SEQUENCE FFHHIFRGIV HVGKTIHRLV TG 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 1 F HA 0.000 4.687 4.527 0.267 0.000 0.279 1 F C 0.000 175.933 175.800 0.221 0.000 0.967 1 F CA 0.000 58.093 58.000 0.156 0.000 1.383 1 F CB 0.000 39.017 39.000 0.027 0.000 1.145 2 F N -0.333 119.751 119.950 0.223 0.000 2.627 2 F HA 0.418 4.988 4.527 0.072 0.000 0.344 2 F C -1.625 174.246 175.800 0.119 0.000 1.505 2 F CA -0.214 57.855 58.000 0.116 0.000 1.111 2 F CB 0.985 40.042 39.000 0.095 0.000 1.585 2 F HN 0.249 8.819 8.300 0.449 0.000 0.582 3 H N 2.197 121.111 119.070 -0.260 0.000 2.367 3 H HA -0.000 4.325 4.556 -0.385 0.000 0.304 3 H C -0.081 175.213 175.328 -0.056 0.000 1.023 3 H CA 1.632 57.520 56.048 -0.266 0.000 1.342 3 H CB 0.875 30.496 29.762 -0.235 0.000 1.486 3 H HN -0.193 8.056 8.280 -0.051 0.000 0.596 4 H N -1.544 117.568 119.070 0.070 0.000 2.505 4 H HA 0.265 4.810 4.556 -0.019 0.000 0.260 4 H C -0.612 174.772 175.328 0.093 0.000 1.232 4 H CA -0.990 55.085 56.048 0.046 0.000 0.991 4 H CB -0.739 29.067 29.762 0.074 0.000 1.729 4 H HN -0.015 7.991 8.280 -0.456 0.000 0.561 5 I N -1.067 119.537 120.570 0.057 0.000 3.854 5 I HA -0.082 4.124 4.170 0.059 0.000 0.312 5 I C -0.241 175.951 176.117 0.125 0.000 1.273 5 I CA -0.040 61.308 61.300 0.081 0.000 1.298 5 I CB 0.373 38.425 38.000 0.087 0.000 1.071 5 I HN -0.346 7.853 8.210 0.073 0.054 0.428 6 F N -0.770 119.189 119.950 0.015 0.000 2.765 6 F HA -0.026 4.503 4.527 0.003 0.000 0.302 6 F C 0.649 176.433 175.800 -0.026 0.000 1.111 6 F CA 0.943 58.943 58.000 0.000 0.000 1.359 6 F CB 0.639 39.641 39.000 0.003 0.000 1.097 6 F HN -0.389 8.079 8.300 0.279 0.000 0.577 7 R N -0.887 119.693 120.500 0.132 0.000 2.127 7 R HA -0.098 4.281 4.340 0.065 0.000 0.217 7 R C 2.157 178.408 176.300 -0.081 0.000 1.074 7 R CA 2.187 58.315 56.100 0.048 0.000 0.991 7 R CB -0.141 30.212 30.300 0.088 0.000 0.895 7 R HN -0.090 8.226 8.270 0.159 0.049 0.450 8 G N -1.657 107.121 108.800 -0.038 0.000 2.744 8 G HA2 0.055 4.003 3.960 -0.021 0.000 0.211 8 G HA3 0.055 4.035 3.960 0.032 0.000 0.211 8 G C 0.323 175.149 174.900 -0.123 0.000 1.146 8 G CA 0.476 45.553 45.100 -0.039 0.000 0.787 8 G HN 0.154 8.455 8.290 0.018 0.000 0.534 9 I N 0.329 120.771 120.570 -0.213 0.000 3.646 9 I HA -0.045 4.009 4.170 -0.193 0.000 0.301 9 I C 0.573 176.466 176.117 -0.373 0.000 1.276 9 I CA -0.252 60.872 61.300 -0.294 0.000 1.254 9 I CB -1.193 36.578 38.000 -0.380 0.000 1.020 9 I HN -0.448 7.495 8.210 -0.213 0.139 0.473 10 V N 1.871 121.556 119.914 -0.381 0.000 2.379 10 V HA -0.419 3.512 4.120 -0.315 0.000 0.243 10 V C 1.469 177.401 176.094 -0.269 0.000 1.035 10 V CA 4.628 66.709 62.300 -0.365 0.000 1.035 10 V CB 0.077 31.657 31.823 -0.405 0.000 0.673 10 V HN -0.762 7.109 8.190 -0.378 0.092 0.457 11 H N -1.206 117.820 119.070 -0.073 0.000 2.423 11 H HA -0.206 4.324 4.556 -0.043 0.000 0.297 11 H C 2.374 177.655 175.328 -0.080 0.000 1.075 11 H CA 2.789 58.803 56.048 -0.056 0.000 1.342 11 H CB -0.703 29.037 29.762 -0.036 0.000 1.395 11 H HN -0.328 7.604 8.280 -0.579 0.000 0.530 12 V N -0.513 119.389 119.914 -0.020 0.000 2.221 12 V HA -0.360 3.738 4.120 -0.037 0.000 0.242 12 V C 2.023 178.023 176.094 -0.157 0.000 1.041 12 V CA 2.734 64.990 62.300 -0.073 0.000 0.995 12 V CB -1.330 30.441 31.823 -0.086 0.000 0.635 12 V HN -0.814 7.329 8.190 -0.061 0.011 0.448 13 G N -1.693 106.970 108.800 -0.228 0.000 2.505 13 G HA2 -0.438 3.254 3.960 -0.447 0.000 0.220 13 G HA3 -0.438 3.325 3.960 -0.328 0.000 0.220 13 G C 1.298 175.928 174.900 -0.451 0.000 1.145 13 G CA 2.463 47.336 45.100 -0.378 0.000 0.761 13 G HN -0.251 7.796 8.290 -0.226 0.107 0.571 14 K N 0.304 120.598 120.400 -0.177 0.000 2.097 14 K HA -0.216 4.126 4.320 0.036 0.000 0.205 14 K C 2.474 179.048 176.600 -0.044 0.000 1.050 14 K CA 2.792 59.053 56.287 -0.043 0.000 0.938 14 K CB -0.105 32.411 32.500 0.026 0.000 0.718 14 K HN -0.192 7.975 8.250 -0.133 0.004 0.442 15 T N 1.753 116.268 114.554 -0.066 0.000 2.622 15 T HA -0.373 3.972 4.350 -0.009 0.000 0.266 15 T C 1.771 176.438 174.700 -0.054 0.000 1.047 15 T CA 4.516 66.592 62.100 -0.040 0.000 1.159 15 T CB -0.159 68.688 68.868 -0.036 0.000 0.863 15 T HN -0.380 7.597 8.240 -0.074 0.218 0.422 16 I N 0.073 120.568 120.570 -0.125 0.000 2.091 16 I HA -0.611 3.530 4.170 -0.047 0.000 0.239 16 I C 2.264 178.380 176.117 -0.002 0.000 1.061 16 I CA 4.044 65.284 61.300 -0.100 0.000 1.317 16 I CB -0.277 37.619 38.000 -0.174 0.000 1.031 16 I HN -0.394 7.709 8.210 -0.177 0.000 0.401 17 H N -2.994 116.075 119.070 -0.003 0.000 2.518 17 H HA -0.290 4.266 4.556 0.000 0.000 0.292 17 H C 1.897 177.227 175.328 0.003 0.000 1.068 17 H CA 2.025 58.073 56.048 0.000 0.000 1.275 17 H CB -0.507 29.255 29.762 -0.000 0.000 1.375 17 H HN -0.331 7.707 8.280 -0.403 0.000 0.563 18 R N -1.814 118.743 120.500 0.096 0.000 2.161 18 R HA -0.137 4.243 4.340 0.067 0.000 0.213 18 R C 0.747 177.071 176.300 0.041 0.000 1.055 18 R CA 1.898 58.032 56.100 0.058 0.000 0.996 18 R CB 0.323 30.643 30.300 0.034 0.000 0.901 18 R HN -0.025 8.131 8.270 0.049 0.143 0.456 19 L N -0.829 120.416 121.223 0.036 0.000 2.906 19 L HA 0.154 4.507 4.340 0.023 0.000 0.255 19 L C 1.514 178.404 176.870 0.034 0.000 1.166 19 L CA -0.369 54.486 54.840 0.026 0.000 0.977 19 L CB 0.858 42.924 42.059 0.012 0.000 1.313 19 L HN -0.064 8.022 8.230 0.036 0.166 0.549 20 V N 2.829 122.777 119.914 0.056 0.000 2.231 20 V HA -0.433 3.723 4.120 0.059 0.000 0.248 20 V C 0.686 176.802 176.094 0.038 0.000 1.054 20 V CA 3.827 66.165 62.300 0.063 0.000 1.015 20 V CB -0.350 31.534 31.823 0.100 0.000 0.638 20 V HN 0.258 8.312 8.190 0.076 0.182 0.444 21 T N -0.188 114.385 114.554 0.032 0.000 3.155 21 T HA -0.126 4.235 4.350 0.018 0.000 0.264 21 T C 0.291 175.001 174.700 0.017 0.000 1.160 21 T CA 0.537 62.650 62.100 0.020 0.000 1.075 21 T CB -0.207 68.671 68.868 0.017 0.000 0.921 21 T HN 0.279 8.541 8.240 0.037 0.000 0.533 22 G N 0.000 108.811 108.800 0.019 0.000 5.446 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 4.005 3.960 0.014 -0.037 0.244 22 G CA 0.000 45.108 45.100 0.014 0.000 0.502 22 G HN 0.000 8.115 8.290 0.024 0.189 0.925