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 1vf5_1_U DATA FIRST_RESID 3 DATA SEQUENCE IDVLGWVALL VVFTWSIAMV VWGRNGL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.156 176.117 0.065 0.000 1.063 3 I CA 0.000 61.326 61.300 0.043 0.000 1.566 3 I CB 0.000 38.025 38.000 0.042 0.000 1.214 4 D N -0.022 120.442 120.400 0.106 0.000 2.540 4 D HA 0.364 5.004 4.640 0.000 0.000 0.229 4 D C 1.730 178.162 176.300 0.219 0.000 1.250 4 D CA 0.492 54.607 54.000 0.192 0.000 0.817 4 D CB 1.067 42.039 40.800 0.287 0.000 1.060 4 D HN 0.148 nan 8.370 nan 0.000 0.508 5 V N 0.355 120.340 119.914 0.118 0.000 2.307 5 V HA -0.135 3.985 4.120 0.000 0.000 0.245 5 V C 2.168 178.319 176.094 0.095 0.000 1.045 5 V CA 1.407 63.759 62.300 0.086 0.000 1.024 5 V CB -0.110 31.737 31.823 0.040 0.000 0.651 5 V HN 0.268 nan 8.190 nan 0.000 0.449 6 L N -0.324 120.939 121.223 0.067 0.000 2.200 6 L HA 0.160 4.500 4.340 0.000 0.000 0.200 6 L C 2.614 179.510 176.870 0.044 0.000 1.072 6 L CA 1.199 56.060 54.840 0.036 0.000 0.787 6 L CB -1.092 40.969 42.059 0.004 0.000 0.957 6 L HN 0.440 nan 8.230 nan 0.000 0.459 7 G N -1.019 107.808 108.800 0.044 0.000 2.549 7 G HA2 -0.299 3.661 3.960 0.000 0.000 0.222 7 G HA3 -0.299 3.661 3.960 0.000 0.000 0.222 7 G C 1.196 176.071 174.900 -0.043 0.000 1.100 7 G CA 0.775 45.870 45.100 -0.009 0.000 0.739 7 G HN 0.464 nan 8.290 nan 0.000 0.577 8 W N -2.056 119.241 121.300 -0.005 0.000 4.011 8 W HA 0.271 4.931 4.660 0.000 0.000 0.213 8 W C 2.222 178.710 176.519 -0.052 0.000 1.060 8 W CA 0.045 57.391 57.345 0.002 0.000 1.775 8 W CB 0.093 29.564 29.460 0.019 0.000 0.793 8 W HN -0.073 nan 8.180 nan 0.000 0.863 9 V N 1.210 121.287 119.914 0.270 0.000 2.343 9 V HA -0.248 3.872 4.120 0.000 0.000 0.247 9 V C 2.152 178.243 176.094 -0.004 0.000 1.051 9 V CA 2.590 64.954 62.300 0.106 0.000 1.036 9 V CB -0.794 31.048 31.823 0.032 0.000 0.654 9 V HN 0.164 nan 8.190 nan 0.000 0.451 10 A N -0.486 122.319 122.820 -0.025 0.000 2.042 10 A HA -0.177 4.143 4.320 0.000 0.000 0.222 10 A C 2.026 179.475 177.584 -0.224 0.000 1.167 10 A CA 2.242 54.214 52.037 -0.107 0.000 0.649 10 A CB -0.442 18.514 19.000 -0.074 0.000 0.809 10 A HN 0.626 nan 8.150 nan 0.000 0.457 11 L N -1.709 119.380 121.223 -0.223 0.000 2.046 11 L HA 0.025 4.365 4.340 0.000 0.000 0.203 11 L C 2.416 178.413 176.870 -1.455 0.000 1.111 11 L CA 0.777 55.251 54.840 -0.610 0.000 0.769 11 L CB -1.129 40.843 42.059 -0.146 0.000 0.914 11 L HN 0.342 nan 8.230 nan 0.000 0.448 12 L N 0.264 121.304 121.223 -0.305 0.000 2.054 12 L HA -0.312 4.028 4.340 0.000 0.000 0.220 12 L C 2.586 179.281 176.870 -0.292 0.000 1.081 12 L CA 1.543 56.347 54.840 -0.061 0.000 0.780 12 L CB -0.202 41.961 42.059 0.172 0.000 0.893 12 L HN 0.098 nan 8.230 nan 0.000 0.438 13 V N -0.816 118.945 119.914 -0.255 0.000 2.255 13 V HA -0.312 3.808 4.120 0.000 0.000 0.247 13 V C 2.323 178.355 176.094 -0.103 0.000 1.051 13 V CA 1.963 64.177 62.300 -0.143 0.000 1.018 13 V CB -0.456 31.286 31.823 -0.135 0.000 0.641 13 V HN 0.352 nan 8.190 nan 0.000 0.445 14 V N -0.565 119.206 119.914 -0.238 0.000 2.759 14 V HA -0.200 3.920 4.120 0.000 0.000 0.256 14 V C 2.048 178.308 176.094 0.277 0.000 1.080 14 V CA 1.726 64.063 62.300 0.063 0.000 1.101 14 V CB -1.006 30.838 31.823 0.036 0.000 0.698 14 V HN 0.470 nan 8.190 nan 0.000 0.477 15 F N 1.578 121.650 119.950 0.203 0.000 2.051 15 F HA -0.193 4.334 4.527 0.000 0.000 0.296 15 F C 2.836 178.728 175.800 0.154 0.000 1.122 15 F CA 1.421 59.516 58.000 0.159 0.000 1.201 15 F CB -1.223 37.864 39.000 0.144 0.000 0.978 15 F HN 0.229 nan 8.300 nan 0.000 0.472 16 T N -2.422 112.336 114.554 0.340 0.000 2.929 16 T HA -0.242 4.108 4.350 0.000 0.000 0.271 16 T C 1.361 176.206 174.700 0.243 0.000 1.085 16 T CA 0.951 63.192 62.100 0.235 0.000 1.125 16 T CB -0.688 68.289 68.868 0.182 0.000 0.874 16 T HN 0.481 nan 8.240 nan 0.000 0.494 17 W N 1.797 123.145 121.300 0.081 0.000 2.441 17 W HA 0.107 4.767 4.660 -0.000 0.000 0.302 17 W C 2.802 179.370 176.519 0.082 0.000 1.191 17 W CA 0.627 58.007 57.345 0.058 0.000 1.327 17 W CB -0.709 28.765 29.460 0.023 0.000 1.128 17 W HN 0.221 nan 8.180 nan 0.000 0.522 18 S N 0.494 116.252 115.700 0.097 0.000 2.359 18 S HA -0.265 4.205 4.470 0.000 0.000 0.223 18 S C 1.990 176.538 174.600 -0.087 0.000 1.039 18 S CA 2.248 60.404 58.200 -0.073 0.000 1.042 18 S CB -0.698 62.565 63.200 0.105 0.000 0.915 18 S HN 0.293 nan 8.310 nan 0.000 0.439 19 I N 1.649 122.232 120.570 0.022 0.000 2.315 19 I HA -0.223 3.947 4.170 0.000 0.000 0.251 19 I C 2.721 178.832 176.117 -0.009 0.000 1.125 19 I CA 1.085 62.398 61.300 0.022 0.000 1.392 19 I CB -0.674 37.365 38.000 0.065 0.000 1.065 19 I HN 0.416 nan 8.210 nan 0.000 0.424 20 A N 1.968 124.762 122.820 -0.043 0.000 1.825 20 A HA -0.232 4.088 4.320 0.000 0.000 0.214 20 A C 2.317 179.843 177.584 -0.097 0.000 1.206 20 A CA 1.955 53.961 52.037 -0.050 0.000 0.609 20 A CB -0.818 18.164 19.000 -0.031 0.000 0.851 20 A HN 0.462 nan 8.150 nan 0.000 0.445 21 M N -0.694 118.693 119.600 -0.354 0.000 2.337 21 M HA -0.062 4.418 4.480 0.000 0.000 0.261 21 M C 1.450 177.796 176.300 0.075 0.000 1.067 21 M CA 1.803 56.927 55.300 -0.293 0.000 1.074 21 M CB -0.790 31.359 32.600 -0.753 0.000 1.395 21 M HN 0.051 nan 8.290 nan 0.000 0.431 22 V N 0.319 120.238 119.914 0.008 0.000 2.492 22 V HA -0.081 4.039 4.120 0.000 0.000 0.241 22 V C 2.600 178.710 176.094 0.026 0.000 1.041 22 V CA 1.158 63.490 62.300 0.053 0.000 1.057 22 V CB -0.122 31.696 31.823 -0.009 0.000 0.711 22 V HN 0.527 nan 8.190 nan 0.000 0.468 23 V N -1.150 118.777 119.914 0.021 0.000 2.688 23 V HA -0.274 3.846 4.120 0.000 0.000 0.256 23 V C 2.023 178.119 176.094 0.003 0.000 1.084 23 V CA 2.015 64.315 62.300 -0.001 0.000 1.103 23 V CB -1.368 30.466 31.823 0.018 0.000 0.688 23 V HN 0.754 nan 8.190 nan 0.000 0.480 24 W N 2.387 123.648 121.300 -0.065 0.000 2.352 24 W HA 0.122 4.782 4.660 -0.000 0.000 0.322 24 W C 2.380 178.872 176.519 -0.045 0.000 1.208 24 W CA 2.281 59.594 57.345 -0.053 0.000 1.286 24 W CB -1.172 28.247 29.460 -0.068 0.000 1.167 24 W HN 0.238 nan 8.180 nan 0.000 0.469 25 G N 0.986 109.137 108.800 -1.081 0.000 2.529 25 G HA2 -0.372 3.588 3.960 0.000 0.000 0.219 25 G HA3 -0.372 3.588 3.960 0.000 0.000 0.219 25 G C 1.612 176.052 174.900 -0.767 0.000 1.177 25 G CA 1.767 45.909 45.100 -1.596 0.000 0.773 25 G HN 0.385 nan 8.290 nan 0.000 0.573 26 R N 0.358 120.611 120.500 -0.411 0.000 2.134 26 R HA -0.147 4.193 4.340 0.000 0.000 0.248 26 R C 2.100 178.259 176.300 -0.235 0.000 1.143 26 R CA 1.746 57.698 56.100 -0.247 0.000 0.957 26 R CB -0.395 29.818 30.300 -0.145 0.000 0.867 26 R HN 0.409 nan 8.270 nan 0.000 0.441 27 N N -0.781 117.771 118.700 -0.247 0.000 2.325 27 N HA -0.003 4.737 4.740 0.000 0.000 0.182 27 N C 1.551 176.931 175.510 -0.218 0.000 1.088 27 N CA 0.845 53.788 53.050 -0.177 0.000 0.879 27 N CB 0.336 38.760 38.487 -0.105 0.000 0.983 27 N HN 0.299 nan 8.380 nan 0.000 0.471 28 G N 0.609 109.165 108.800 -0.407 0.000 2.848 28 G HA2 0.156 4.116 3.960 0.000 0.000 0.208 28 G HA3 0.156 4.116 3.960 0.000 0.000 0.208 28 G C 0.631 175.359 174.900 -0.286 0.000 1.152 28 G CA 0.347 45.211 45.100 -0.393 0.000 0.789 28 G HN 0.097 nan 8.290 nan 0.000 0.531 29 L N 0.000 121.060 121.223 -0.272 0.000 2.949 29 L HA 0.000 4.340 4.340 0.000 0.000 0.249 29 L CA 0.000 54.729 54.840 -0.185 0.000 0.813 29 L CB 0.000 41.936 42.059 -0.206 0.000 0.961 29 L HN 0.000 nan 8.230 nan 0.000 0.502