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_H 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 0.000 176.158 176.117 0.069 0.000 1.063 3 I CA 0.000 61.327 61.300 0.045 0.000 1.566 3 I CB 0.000 38.026 38.000 0.044 0.000 1.214 4 D N 0.047 120.513 120.400 0.110 0.000 2.513 4 D HA 0.366 5.006 4.640 0.000 0.000 0.222 4 D C 1.710 178.143 176.300 0.221 0.000 1.210 4 D CA 0.463 54.583 54.000 0.199 0.000 0.825 4 D CB 1.068 42.045 40.800 0.295 0.000 1.037 4 D HN 0.150 nan 8.370 nan 0.000 0.506 5 V N 0.315 120.301 119.914 0.119 0.000 2.323 5 V HA -0.127 3.993 4.120 0.000 0.000 0.244 5 V C 2.156 178.307 176.094 0.095 0.000 1.041 5 V CA 1.389 63.740 62.300 0.086 0.000 1.025 5 V CB -0.103 31.744 31.823 0.041 0.000 0.656 5 V HN 0.268 nan 8.190 nan 0.000 0.451 6 L N -0.266 120.998 121.223 0.069 0.000 2.200 6 L HA 0.160 4.500 4.340 0.000 0.000 0.200 6 L C 2.561 179.460 176.870 0.047 0.000 1.072 6 L CA 1.198 56.062 54.840 0.039 0.000 0.787 6 L CB -1.044 41.018 42.059 0.006 0.000 0.957 6 L HN 0.445 nan 8.230 nan 0.000 0.459 7 G N -1.282 107.548 108.800 0.049 0.000 2.564 7 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 7 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 7 G C 1.128 176.012 174.900 -0.026 0.000 1.120 7 G CA 0.623 45.721 45.100 -0.002 0.000 0.752 7 G HN 0.475 nan 8.290 nan 0.000 0.558 8 W N -2.285 119.015 121.300 -0.000 0.000 4.084 8 W HA 0.244 4.904 4.660 0.000 0.000 0.203 8 W C 2.103 178.599 176.519 -0.039 0.000 1.101 8 W CA 0.022 57.373 57.345 0.011 0.000 1.673 8 W CB 0.132 29.607 29.460 0.025 0.000 0.705 8 W HN -0.086 nan 8.180 nan 0.000 0.897 9 V N 1.229 121.307 119.914 0.273 0.000 2.295 9 V HA -0.237 3.883 4.120 0.000 0.000 0.246 9 V C 2.166 178.262 176.094 0.003 0.000 1.049 9 V CA 2.668 65.036 62.300 0.113 0.000 1.024 9 V CB -0.785 31.059 31.823 0.037 0.000 0.648 9 V HN 0.158 nan 8.190 nan 0.000 0.447 10 A N -0.383 122.423 122.820 -0.024 0.000 2.042 10 A HA -0.196 4.124 4.320 0.000 0.000 0.222 10 A C 2.036 179.479 177.584 -0.235 0.000 1.167 10 A CA 2.335 54.306 52.037 -0.111 0.000 0.649 10 A CB -0.488 18.466 19.000 -0.077 0.000 0.809 10 A HN 0.625 nan 8.150 nan 0.000 0.457 11 L N -1.647 119.439 121.223 -0.228 0.000 1.984 11 L HA -0.007 4.333 4.340 0.000 0.000 0.207 11 L C 2.422 178.420 176.870 -1.453 0.000 1.111 11 L CA 0.878 55.349 54.840 -0.616 0.000 0.770 11 L CB -1.129 40.869 42.059 -0.102 0.000 0.900 11 L HN 0.361 nan 8.230 nan 0.000 0.441 12 L N 0.200 121.273 121.223 -0.251 0.000 2.054 12 L HA -0.326 4.014 4.340 0.000 0.000 0.220 12 L C 2.589 179.303 176.870 -0.260 0.000 1.081 12 L CA 1.603 56.456 54.840 0.022 0.000 0.780 12 L CB -0.221 41.972 42.059 0.224 0.000 0.893 12 L HN 0.106 nan 8.230 nan 0.000 0.438 13 V N -0.791 118.978 119.914 -0.241 0.000 2.255 13 V HA -0.318 3.802 4.120 0.000 0.000 0.247 13 V C 2.337 178.361 176.094 -0.117 0.000 1.051 13 V CA 1.986 64.199 62.300 -0.144 0.000 1.018 13 V CB -0.434 31.306 31.823 -0.138 0.000 0.641 13 V HN 0.357 nan 8.190 nan 0.000 0.445 14 V N -0.519 119.237 119.914 -0.264 0.000 2.626 14 V HA -0.219 3.901 4.120 0.000 0.000 0.252 14 V C 2.057 178.295 176.094 0.240 0.000 1.067 14 V CA 1.832 64.151 62.300 0.032 0.000 1.081 14 V CB -0.996 30.830 31.823 0.005 0.000 0.686 14 V HN 0.473 nan 8.190 nan 0.000 0.468 15 F N 1.592 121.666 119.950 0.206 0.000 2.051 15 F HA -0.207 4.320 4.527 0.000 0.000 0.296 15 F C 2.844 178.737 175.800 0.156 0.000 1.122 15 F CA 1.471 59.567 58.000 0.160 0.000 1.201 15 F CB -1.301 37.785 39.000 0.143 0.000 0.978 15 F HN 0.226 nan 8.300 nan 0.000 0.472 16 T N -2.453 112.305 114.554 0.340 0.000 2.929 16 T HA -0.244 4.106 4.350 0.000 0.000 0.271 16 T C 1.363 176.210 174.700 0.245 0.000 1.085 16 T CA 0.983 63.224 62.100 0.235 0.000 1.125 16 T CB -0.701 68.276 68.868 0.182 0.000 0.874 16 T HN 0.486 nan 8.240 nan 0.000 0.494 17 W N 1.812 123.158 121.300 0.076 0.000 2.441 17 W HA 0.096 4.756 4.660 -0.000 0.000 0.302 17 W C 2.804 179.370 176.519 0.079 0.000 1.191 17 W CA 0.652 58.029 57.345 0.053 0.000 1.327 17 W CB -0.736 28.734 29.460 0.016 0.000 1.128 17 W HN 0.222 nan 8.180 nan 0.000 0.522 18 S N 0.515 116.270 115.700 0.091 0.000 2.359 18 S HA -0.273 4.197 4.470 0.000 0.000 0.223 18 S C 2.001 176.544 174.600 -0.095 0.000 1.039 18 S CA 2.307 60.457 58.200 -0.083 0.000 1.042 18 S CB -0.723 62.537 63.200 0.101 0.000 0.915 18 S HN 0.296 nan 8.310 nan 0.000 0.439 19 I N 1.687 122.270 120.570 0.021 0.000 2.248 19 I HA -0.246 3.924 4.170 0.000 0.000 0.248 19 I C 2.739 178.850 176.117 -0.010 0.000 1.107 19 I CA 1.158 62.471 61.300 0.023 0.000 1.373 19 I CB -0.727 37.313 38.000 0.068 0.000 1.055 19 I HN 0.424 nan 8.210 nan 0.000 0.418 20 A N 1.949 124.743 122.820 -0.044 0.000 1.825 20 A HA -0.240 4.080 4.320 0.000 0.000 0.214 20 A C 2.326 179.851 177.584 -0.098 0.000 1.206 20 A CA 2.055 54.062 52.037 -0.051 0.000 0.609 20 A CB -0.809 18.172 19.000 -0.031 0.000 0.851 20 A HN 0.469 nan 8.150 nan 0.000 0.445 21 M N -0.693 118.694 119.600 -0.355 0.000 2.267 21 M HA -0.063 4.417 4.480 0.000 0.000 0.263 21 M C 1.539 177.885 176.300 0.076 0.000 1.063 21 M CA 1.850 56.981 55.300 -0.282 0.000 1.090 21 M CB -0.854 31.312 32.600 -0.723 0.000 1.392 21 M HN 0.050 nan 8.290 nan 0.000 0.422 22 V N 0.570 120.484 119.914 0.001 0.000 2.426 22 V HA -0.105 4.016 4.120 0.000 0.000 0.242 22 V C 2.647 178.757 176.094 0.027 0.000 1.036 22 V CA 1.284 63.614 62.300 0.049 0.000 1.044 22 V CB -0.345 31.472 31.823 -0.010 0.000 0.688 22 V HN 0.542 nan 8.190 nan 0.000 0.462 23 V N -1.146 118.780 119.914 0.020 0.000 2.794 23 V HA -0.285 3.835 4.120 0.000 0.000 0.260 23 V C 2.012 178.109 176.094 0.005 0.000 1.103 23 V CA 2.086 64.386 62.300 -0.000 0.000 1.125 23 V CB -1.402 30.433 31.823 0.019 0.000 0.702 23 V HN 0.762 nan 8.190 nan 0.000 0.494 24 W N 2.296 123.557 121.300 -0.065 0.000 2.381 24 W HA 0.159 4.819 4.660 -0.000 0.000 0.321 24 W C 2.360 178.853 176.519 -0.045 0.000 1.196 24 W CA 2.119 59.432 57.345 -0.053 0.000 1.304 24 W CB -1.100 28.320 29.460 -0.067 0.000 1.166 24 W HN 0.231 nan 8.180 nan 0.000 0.473 25 G N 1.056 109.213 108.800 -1.072 0.000 2.529 25 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 25 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 25 G C 1.606 176.040 174.900 -0.776 0.000 1.177 25 G CA 1.703 45.850 45.100 -1.589 0.000 0.773 25 G HN 0.367 nan 8.290 nan 0.000 0.573 26 R N 0.375 120.625 120.500 -0.416 0.000 2.159 26 R HA -0.148 4.192 4.340 0.000 0.000 0.252 26 R C 2.002 178.161 176.300 -0.236 0.000 1.144 26 R CA 1.746 57.696 56.100 -0.250 0.000 0.961 26 R CB -0.386 29.826 30.300 -0.147 0.000 0.877 26 R HN 0.409 nan 8.270 nan 0.000 0.444 27 N N -0.859 117.691 118.700 -0.250 0.000 2.282 27 N HA 0.008 4.748 4.740 0.000 0.000 0.185 27 N C 1.508 176.888 175.510 -0.217 0.000 1.099 27 N CA 0.766 53.709 53.050 -0.178 0.000 0.878 27 N CB 0.505 38.929 38.487 -0.104 0.000 0.993 27 N HN 0.294 nan 8.380 nan 0.000 0.481 28 G N 0.633 109.188 108.800 -0.410 0.000 2.744 28 G HA2 0.147 4.107 3.960 0.000 0.000 0.211 28 G HA3 0.147 4.107 3.960 0.000 0.000 0.211 28 G C 0.659 175.387 174.900 -0.286 0.000 1.143 28 G CA 0.360 45.217 45.100 -0.405 0.000 0.788 28 G HN 0.094 nan 8.290 nan 0.000 0.534 29 L N 0.000 121.058 121.223 -0.274 0.000 2.949 29 L HA 0.000 4.340 4.340 0.000 0.000 0.249 29 L CA 0.000 54.730 54.840 -0.184 0.000 0.813 29 L CB 0.000 41.937 42.059 -0.203 0.000 0.961 29 L HN 0.000 nan 8.230 nan 0.000 0.502