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 3bz2_1_F DATA FIRST_RESID 11 DATA SEQUENCE VSYPIFTVRW VAVHTLAVPT IFFLGAIAAM QFIQR 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 175.770 176.094 -0.540 0.000 1.182 11 V CA 0.000 62.007 62.300 -0.488 0.000 1.235 11 V CB 0.000 31.431 31.823 -0.654 0.000 1.184 12 S N 0.546 116.018 115.700 -0.380 0.000 2.891 12 S HA 0.510 4.979 4.470 -0.002 0.000 0.186 12 S C -0.768 173.750 174.600 -0.137 0.000 1.401 12 S CA -0.328 57.742 58.200 -0.217 0.000 1.035 12 S CB -0.678 62.459 63.200 -0.105 0.000 1.293 12 S HN 0.427 nan 8.310 nan 0.000 0.493 13 Y N 3.371 123.674 120.300 0.006 0.000 2.578 13 Y HA 0.298 4.847 4.550 -0.002 0.000 0.339 13 Y C -0.684 175.218 175.900 0.003 0.000 1.231 13 Y CA -1.792 56.312 58.100 0.006 0.000 1.461 13 Y CB -0.268 38.196 38.460 0.008 0.000 1.323 13 Y HN 0.446 nan 8.280 nan 0.000 0.590 14 P HA 0.439 nan 4.420 nan 0.000 0.297 14 P C 0.081 177.413 177.300 0.053 0.000 1.307 14 P CA -0.304 62.851 63.100 0.091 0.000 0.773 14 P CB 1.753 33.496 31.700 0.072 0.000 1.265 15 I N -1.850 118.727 120.570 0.012 0.000 4.791 15 I HA 0.117 4.286 4.170 -0.002 0.000 0.235 15 I C 0.483 176.408 176.117 -0.320 0.000 1.007 15 I CA -0.236 60.981 61.300 -0.138 0.000 1.764 15 I CB -0.475 37.460 38.000 -0.109 0.000 1.526 15 I HN 0.013 nan 8.210 nan 0.000 0.462 16 F N 2.638 122.305 119.950 -0.470 0.000 2.546 16 F HA 0.118 4.644 4.527 -0.002 0.000 0.388 16 F C 0.645 176.312 175.800 -0.221 0.000 1.051 16 F CA 0.627 58.258 58.000 -0.616 0.000 1.130 16 F CB -0.299 38.320 39.000 -0.634 0.000 1.044 16 F HN 0.053 nan 8.300 nan 0.000 0.553 17 T N 1.912 116.485 114.554 0.032 0.000 2.831 17 T HA 0.372 4.721 4.350 -0.002 0.000 0.287 17 T C 0.642 175.462 174.700 0.199 0.000 1.070 17 T CA -0.541 61.627 62.100 0.114 0.000 1.010 17 T CB 1.508 70.432 68.868 0.092 0.000 1.264 17 T HN 0.273 nan 8.240 nan 0.000 0.532 18 V N 1.707 121.710 119.914 0.147 0.000 2.358 18 V HA 0.064 4.183 4.120 -0.002 0.000 0.246 18 V C 2.676 178.860 176.094 0.150 0.000 1.047 18 V CA 2.605 64.990 62.300 0.141 0.000 1.035 18 V CB -0.705 31.172 31.823 0.090 0.000 0.658 18 V HN 0.846 nan 8.190 nan 0.000 0.452 19 R N -1.386 119.192 120.500 0.130 0.000 2.096 19 R HA -0.278 4.061 4.340 -0.002 0.000 0.240 19 R C 2.116 178.505 176.300 0.149 0.000 1.139 19 R CA 2.626 58.789 56.100 0.106 0.000 0.952 19 R CB -0.708 29.640 30.300 0.080 0.000 0.854 19 R HN 0.733 nan 8.270 nan 0.000 0.436 20 W N 0.749 122.052 121.300 0.004 0.000 2.335 20 W HA -0.252 4.407 4.660 -0.001 0.000 0.311 20 W C 1.855 178.411 176.519 0.062 0.000 1.213 20 W CA 1.918 59.269 57.345 0.010 0.000 1.274 20 W CB -0.521 28.864 29.460 -0.125 0.000 1.148 20 W HN -0.105 nan 8.180 nan 0.000 0.498 21 V N 1.674 121.762 119.914 0.291 0.000 2.231 21 V HA -0.389 3.729 4.120 -0.002 0.000 0.248 21 V C 2.583 178.648 176.094 -0.049 0.000 1.054 21 V CA 2.702 65.059 62.300 0.095 0.000 1.015 21 V CB -2.015 29.937 31.823 0.215 0.000 0.638 21 V HN 0.406 nan 8.190 nan 0.000 0.444 22 A N -0.005 122.822 122.820 0.012 0.000 1.852 22 A HA -0.250 4.068 4.320 -0.002 0.000 0.217 22 A C 2.357 179.902 177.584 -0.065 0.000 1.215 22 A CA 2.760 54.787 52.037 -0.016 0.000 0.641 22 A CB -1.199 17.803 19.000 0.003 0.000 0.838 22 A HN 0.343 nan 8.150 nan 0.000 0.450 23 V N -0.376 119.495 119.914 -0.072 0.000 2.357 23 V HA -0.383 3.736 4.120 -0.002 0.000 0.257 23 V C 2.363 178.308 176.094 -0.249 0.000 1.082 23 V CA 2.817 65.036 62.300 -0.136 0.000 1.078 23 V CB -1.227 30.522 31.823 -0.123 0.000 0.663 23 V HN 0.752 nan 8.190 nan 0.000 0.455 24 H N -0.084 118.741 119.070 -0.408 0.000 2.448 24 H HA -0.036 4.519 4.556 -0.002 0.000 0.292 24 H C 2.472 177.658 175.328 -0.237 0.000 1.035 24 H CA 1.567 57.367 56.048 -0.413 0.000 1.349 24 H CB -0.464 28.858 29.762 -0.733 0.000 1.425 24 H HN 0.655 nan 8.280 nan 0.000 0.539 25 T N -1.200 113.306 114.554 -0.079 0.000 2.803 25 T HA -0.122 4.227 4.350 -0.002 0.000 0.269 25 T C 1.838 176.510 174.700 -0.047 0.000 1.052 25 T CA 1.240 63.313 62.100 -0.046 0.000 1.136 25 T CB -0.246 68.603 68.868 -0.031 0.000 0.864 25 T HN 0.256 nan 8.240 nan 0.000 0.467 26 L N -0.035 121.144 121.223 -0.074 0.000 2.286 26 L HA 0.414 4.753 4.340 -0.002 0.000 0.203 26 L C 3.287 180.109 176.870 -0.080 0.000 1.068 26 L CA 0.643 55.441 54.840 -0.070 0.000 0.811 26 L CB -0.707 41.307 42.059 -0.075 0.000 0.989 26 L HN 0.306 nan 8.230 nan 0.000 0.467 27 A N 0.350 123.084 122.820 -0.143 0.000 1.877 27 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 27 A C 2.314 179.827 177.584 -0.117 0.000 1.186 27 A CA 1.762 53.692 52.037 -0.179 0.000 0.620 27 A CB -0.773 18.010 19.000 -0.361 0.000 0.822 27 A HN 0.137 nan 8.150 nan 0.000 0.443 28 V N 0.525 120.373 119.914 -0.110 0.000 2.237 28 V HA -0.161 3.958 4.120 -0.002 0.000 0.245 28 V C 0.023 176.171 176.094 0.089 0.000 1.046 28 V CA 2.524 64.814 62.300 -0.017 0.000 1.007 28 V CB -1.642 30.178 31.823 -0.005 0.000 0.638 28 V HN 0.382 nan 8.190 nan 0.000 0.445 29 P HA -0.128 nan 4.420 nan 0.000 0.215 29 P C 1.801 179.367 177.300 0.443 0.000 1.157 29 P CA 1.862 65.138 63.100 0.292 0.000 0.868 29 P CB -0.275 31.561 31.700 0.227 0.000 0.788 30 T N 0.126 114.807 114.554 0.211 0.000 2.536 30 T HA -0.235 4.114 4.350 -0.002 0.000 0.263 30 T C 1.698 176.527 174.700 0.216 0.000 1.115 30 T CA 1.830 64.024 62.100 0.157 0.000 1.180 30 T CB -1.192 67.695 68.868 0.031 0.000 0.864 30 T HN -0.057 nan 8.240 nan 0.000 0.419 31 I N 0.606 121.259 120.570 0.139 0.000 2.236 31 I HA -0.140 4.029 4.170 -0.002 0.000 0.249 31 I C 1.950 178.156 176.117 0.149 0.000 1.102 31 I CA 1.045 62.412 61.300 0.111 0.000 1.365 31 I CB -0.738 37.304 38.000 0.070 0.000 1.051 31 I HN 0.229 nan 8.210 nan 0.000 0.420 32 F N -0.072 119.924 119.950 0.076 0.000 2.216 32 F HA -0.237 4.289 4.527 -0.002 0.000 0.300 32 F C 2.138 177.910 175.800 -0.047 0.000 1.085 32 F CA 1.474 59.477 58.000 0.005 0.000 1.326 32 F CB -0.365 38.620 39.000 -0.025 0.000 1.027 32 F HN -0.011 nan 8.300 nan 0.000 0.497 33 F N -0.157 119.790 119.950 -0.005 0.000 2.149 33 F HA -0.060 4.467 4.527 -0.001 0.000 0.294 33 F C 2.187 177.923 175.800 -0.106 0.000 1.095 33 F CA 1.065 59.020 58.000 -0.076 0.000 1.276 33 F CB -0.713 38.305 39.000 0.029 0.000 1.023 33 F HN -0.188 nan 8.300 nan 0.000 0.480 34 L N -0.335 120.969 121.223 0.134 0.000 2.189 34 L HA -0.212 4.127 4.340 -0.002 0.000 0.214 34 L C 2.575 179.437 176.870 -0.013 0.000 1.097 34 L CA 1.361 56.233 54.840 0.055 0.000 0.764 34 L CB -1.135 40.953 42.059 0.048 0.000 0.900 34 L HN 0.285 nan 8.230 nan 0.000 0.436 35 G N -1.082 107.668 108.800 -0.083 0.000 2.396 35 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.214 35 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.214 35 G C 1.762 176.548 174.900 -0.190 0.000 1.166 35 G CA 0.620 45.639 45.100 -0.135 0.000 0.793 35 G HN 0.439 nan 8.290 nan 0.000 0.533 36 A N 1.147 123.770 122.820 -0.328 0.000 1.851 36 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 36 A C 2.398 179.908 177.584 -0.123 0.000 1.195 36 A CA 1.478 53.327 52.037 -0.315 0.000 0.622 36 A CB -0.506 18.212 19.000 -0.471 0.000 0.831 36 A HN 0.352 nan 8.150 nan 0.000 0.444 37 I N -0.112 120.424 120.570 -0.057 0.000 2.127 37 I HA -0.333 3.836 4.170 -0.002 0.000 0.241 37 I C 2.978 179.109 176.117 0.023 0.000 1.075 37 I CA 1.251 62.554 61.300 0.005 0.000 1.334 37 I CB -0.564 37.458 38.000 0.037 0.000 1.040 37 I HN 0.370 nan 8.210 nan 0.000 0.405 38 A N 0.773 123.610 122.820 0.029 0.000 1.997 38 A HA -0.249 4.070 4.320 -0.002 0.000 0.221 38 A C 2.471 180.175 177.584 0.200 0.000 1.172 38 A CA 2.190 54.279 52.037 0.087 0.000 0.645 38 A CB -0.770 18.272 19.000 0.070 0.000 0.813 38 A HN 0.516 nan 8.150 nan 0.000 0.454 39 A N -0.940 121.952 122.820 0.119 0.000 1.970 39 A HA 0.058 4.377 4.320 -0.002 0.000 0.216 39 A C 2.157 179.879 177.584 0.230 0.000 1.170 39 A CA 1.368 53.497 52.037 0.154 0.000 0.645 39 A CB -0.450 18.552 19.000 0.002 0.000 0.816 39 A HN 0.524 nan 8.150 nan 0.000 0.447 40 M N -0.473 119.195 119.600 0.113 0.000 2.213 40 M HA -0.173 4.306 4.480 -0.002 0.000 0.263 40 M C 1.713 178.047 176.300 0.057 0.000 1.062 40 M CA 0.933 56.277 55.300 0.074 0.000 1.105 40 M CB -0.371 32.244 32.600 0.025 0.000 1.385 40 M HN 0.269 nan 8.290 nan 0.000 0.417 41 Q N -0.268 119.529 119.800 -0.005 0.000 2.522 41 Q HA -0.120 4.219 4.340 -0.002 0.000 0.216 41 Q C 1.018 176.715 176.000 -0.506 0.000 0.986 41 Q CA 1.389 57.019 55.803 -0.289 0.000 0.901 41 Q CB -0.518 27.926 28.738 -0.489 0.000 0.954 41 Q HN 0.572 nan 8.270 nan 0.000 0.502 42 F N -1.164 118.775 119.950 -0.018 0.000 2.728 42 F HA 0.267 4.793 4.527 -0.001 0.000 0.314 42 F C 0.890 176.681 175.800 -0.014 0.000 1.094 42 F CA -0.702 57.288 58.000 -0.016 0.000 1.217 42 F CB 0.269 39.258 39.000 -0.018 0.000 1.056 42 F HN -0.132 nan 8.300 nan 0.000 0.577 43 I N 2.013 122.660 120.570 0.129 0.000 2.836 43 I HA 0.083 4.252 4.170 -0.002 0.000 0.285 43 I C 0.429 176.570 176.117 0.039 0.000 1.174 43 I CA 0.306 61.649 61.300 0.072 0.000 1.405 43 I CB 0.505 38.532 38.000 0.045 0.000 1.385 43 I HN 0.281 nan 8.210 nan 0.000 0.594 44 Q N 5.302 125.120 119.800 0.031 0.000 2.707 44 Q HA 0.747 5.086 4.340 -0.002 0.000 0.408 44 Q C -1.164 174.843 176.000 0.012 0.000 0.609 44 Q CA -1.167 54.646 55.803 0.017 0.000 0.944 44 Q CB 1.769 30.519 28.738 0.020 0.000 1.086 44 Q HN 0.716 nan 8.270 nan 0.000 0.409 45 R N 0.000 120.506 120.500 0.009 0.000 0.000 45 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 45 R CA 0.000 56.104 56.100 0.007 0.000 0.000 45 R CB 0.000 30.302 30.300 0.004 0.000 0.000 45 R HN 0.000 nan 8.270 nan 0.000 0.000