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 3abl_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.287 117.843 114.554 0.002 0.000 2.887 2 T HA 0.975 5.325 4.350 0.000 0.000 0.288 2 T C -0.674 174.028 174.700 0.002 0.000 1.021 2 T CA -0.332 61.769 62.100 0.002 0.000 1.000 2 T CB 1.944 70.813 68.868 0.002 0.000 1.034 2 T HN 1.026 nan 8.240 nan 0.000 0.467 3 A N 1.897 124.718 122.820 0.002 0.000 2.515 3 A HA 0.752 5.072 4.320 0.000 0.000 0.296 3 A C -0.331 177.254 177.584 0.002 0.000 1.094 3 A CA -1.179 50.859 52.037 0.002 0.000 0.718 3 A CB 1.240 20.242 19.000 0.003 0.000 1.307 3 A HN 0.881 nan 8.150 nan 0.000 0.408 4 K N 0.739 121.140 120.400 0.002 0.000 2.286 4 K HA 0.341 4.661 4.320 0.000 0.000 0.256 4 K C -2.191 174.410 176.600 0.002 0.000 0.999 4 K CA -0.875 55.413 56.287 0.002 0.000 0.908 4 K CB -0.242 32.259 32.500 0.002 0.000 0.981 4 K HN 0.454 nan 8.250 nan 0.000 0.500 5 P HA 0.012 nan 4.420 nan 0.000 0.269 5 P C -1.125 176.175 177.300 0.001 0.000 1.215 5 P CA -0.233 62.868 63.100 0.001 0.000 0.780 5 P CB 0.466 32.166 31.700 0.001 0.000 0.898 6 A N 2.525 125.346 122.820 0.001 0.000 2.561 6 A HA -0.076 4.244 4.320 0.000 0.000 0.251 6 A C 1.387 178.972 177.584 0.001 0.000 1.062 6 A CA 0.345 52.383 52.037 0.001 0.000 0.761 6 A CB -0.329 18.672 19.000 0.001 0.000 0.986 6 A HN 0.545 nan 8.150 nan 0.000 0.510 7 K N 0.936 121.337 120.400 0.002 0.000 2.097 7 K HA -0.093 4.227 4.320 0.000 0.000 0.206 7 K C 0.460 177.061 176.600 0.001 0.000 1.049 7 K CA 1.781 58.068 56.287 0.001 0.000 0.933 7 K CB -0.061 32.440 32.500 0.002 0.000 0.717 7 K HN 0.898 nan 8.250 nan 0.000 0.442 8 T N 0.374 114.929 114.554 0.001 0.000 3.305 8 T HA 0.303 4.653 4.350 0.000 0.000 0.348 8 T C -2.756 171.944 174.700 0.001 0.000 1.394 8 T CA -1.877 60.223 62.100 0.001 0.000 1.549 8 T CB 1.029 69.898 68.868 0.002 0.000 0.962 8 T HN -0.173 nan 8.240 nan 0.000 0.609 9 P HA 0.255 nan 4.420 nan 0.000 0.266 9 P C -0.328 176.971 177.300 -0.001 0.000 1.193 9 P CA 0.053 63.153 63.100 -0.001 0.000 0.770 9 P CB 0.378 32.077 31.700 -0.001 0.000 0.836 10 T N 1.188 115.741 114.554 -0.002 0.000 2.842 10 T HA 0.343 4.693 4.350 0.000 0.000 0.308 10 T C 0.343 175.039 174.700 -0.006 0.000 1.041 10 T CA -0.573 61.525 62.100 -0.003 0.000 0.964 10 T CB 0.290 69.157 68.868 -0.002 0.000 0.972 10 T HN 0.481 nan 8.240 nan 0.000 0.460 11 S N 3.880 119.575 115.700 -0.007 0.000 2.608 11 S HA 0.287 4.757 4.470 0.000 0.000 0.261 11 S C -1.617 172.975 174.600 -0.013 0.000 1.314 11 S CA -1.080 57.114 58.200 -0.009 0.000 0.992 11 S CB 0.625 63.821 63.200 -0.008 0.000 0.935 11 S HN 0.235 nan 8.310 nan 0.000 0.564 12 P HA -0.108 nan 4.420 nan 0.000 0.216 12 P C 1.602 178.889 177.300 -0.022 0.000 1.150 12 P CA 0.999 64.087 63.100 -0.019 0.000 0.837 12 P CB 0.030 31.719 31.700 -0.018 0.000 0.786 13 K N 0.589 120.978 120.400 -0.018 0.000 1.991 13 K HA -0.196 4.124 4.320 0.000 0.000 0.212 13 K C 1.957 178.545 176.600 -0.020 0.000 1.049 13 K CA 1.818 58.094 56.287 -0.018 0.000 0.932 13 K CB -0.853 31.639 32.500 -0.013 0.000 0.717 13 K HN 0.204 nan 8.250 nan 0.000 0.441 14 E N 0.360 120.551 120.200 -0.016 0.000 2.097 14 E HA -0.229 4.121 4.350 0.000 0.000 0.196 14 E C 2.225 178.813 176.600 -0.019 0.000 1.000 14 E CA 1.334 57.726 56.400 -0.014 0.000 0.804 14 E CB -0.053 29.642 29.700 -0.009 0.000 0.740 14 E HN 0.431 nan 8.360 nan 0.000 0.454 15 Q N 0.024 119.810 119.800 -0.023 0.000 2.119 15 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 15 Q C 2.222 178.190 176.000 -0.053 0.000 0.972 15 Q CA 1.116 56.900 55.803 -0.032 0.000 0.847 15 Q CB -0.130 28.589 28.738 -0.032 0.000 0.903 15 Q HN 0.229 nan 8.270 nan 0.000 0.433 16 A N 1.225 124.012 122.820 -0.055 0.000 1.877 16 A HA -0.185 4.135 4.320 0.000 0.000 0.216 16 A C 2.054 179.599 177.584 -0.065 0.000 1.186 16 A CA 1.178 53.171 52.037 -0.073 0.000 0.620 16 A CB -0.678 18.289 19.000 -0.056 0.000 0.822 16 A HN 0.281 nan 8.150 nan 0.000 0.443 17 I N -0.191 120.355 120.570 -0.039 0.000 2.052 17 I HA -0.266 3.904 4.170 0.000 0.000 0.235 17 I C 2.808 178.913 176.117 -0.020 0.000 1.046 17 I CA 1.422 62.707 61.300 -0.025 0.000 1.308 17 I CB -1.189 36.803 38.000 -0.013 0.000 1.031 17 I HN 0.370 nan 8.210 nan 0.000 0.395 18 G N 1.258 110.050 108.800 -0.013 0.000 2.574 18 G HA2 -0.330 3.630 3.960 0.000 0.000 0.220 18 G HA3 -0.330 3.630 3.960 0.000 0.000 0.220 18 G C 1.633 176.533 174.900 0.000 0.000 1.173 18 G CA 1.348 46.450 45.100 0.004 0.000 0.772 18 G HN 0.263 nan 8.290 nan 0.000 0.585 19 L N 1.269 122.457 121.223 -0.057 0.000 1.971 19 L HA -0.123 4.217 4.340 0.000 0.000 0.215 19 L C 3.090 179.853 176.870 -0.177 0.000 1.072 19 L CA 2.781 57.527 54.840 -0.157 0.000 0.758 19 L CB -0.904 40.983 42.059 -0.285 0.000 0.889 19 L HN 0.258 nan 8.230 nan 0.000 0.433 20 S N -1.453 114.162 115.700 -0.142 0.000 2.368 20 S HA -0.152 4.318 4.470 0.000 0.000 0.225 20 S C 2.030 176.662 174.600 0.054 0.000 1.030 20 S CA 1.264 59.425 58.200 -0.066 0.000 0.999 20 S CB -0.590 62.581 63.200 -0.048 0.000 0.844 20 S HN 0.327 nan 8.310 nan 0.000 0.459 21 V N 2.098 122.042 119.914 0.050 0.000 2.343 21 V HA -0.205 3.915 4.120 0.000 0.000 0.247 21 V C 2.584 178.770 176.094 0.153 0.000 1.051 21 V CA 2.176 64.525 62.300 0.081 0.000 1.036 21 V CB -1.317 30.539 31.823 0.055 0.000 0.654 21 V HN 0.531 nan 8.190 nan 0.000 0.451 22 T N -0.212 114.454 114.554 0.186 0.000 2.652 22 T HA -0.201 4.149 4.350 0.000 0.000 0.267 22 T C 1.715 176.703 174.700 0.479 0.000 1.039 22 T CA 1.909 64.200 62.100 0.318 0.000 1.153 22 T CB -0.481 68.570 68.868 0.305 0.000 0.863 22 T HN 0.412 nan 8.240 nan 0.000 0.428 23 F N 0.813 120.826 119.950 0.106 0.000 2.134 23 F HA -0.044 4.483 4.527 0.000 0.000 0.299 23 F C 2.183 178.073 175.800 0.151 0.000 1.097 23 F CA 0.547 58.600 58.000 0.088 0.000 1.264 23 F CB -0.349 38.666 39.000 0.024 0.000 1.001 23 F HN 0.073 nan 8.300 nan 0.000 0.479 24 L N -0.267 121.144 121.223 0.312 0.000 2.141 24 L HA -0.209 4.131 4.340 0.000 0.000 0.209 24 L C 2.622 179.600 176.870 0.179 0.000 1.094 24 L CA 1.341 56.302 54.840 0.202 0.000 0.763 24 L CB -0.816 41.323 42.059 0.134 0.000 0.908 24 L HN 0.170 nan 8.230 nan 0.000 0.437 25 S N -0.327 115.492 115.700 0.199 0.000 2.382 25 S HA -0.155 4.315 4.470 0.000 0.000 0.228 25 S C 1.837 176.485 174.600 0.080 0.000 1.027 25 S CA 1.016 59.280 58.200 0.107 0.000 0.991 25 S CB -0.686 62.558 63.200 0.075 0.000 0.823 25 S HN 0.292 nan 8.310 nan 0.000 0.469 26 F N 1.473 121.442 119.950 0.032 0.000 2.234 26 F HA 0.350 4.877 4.527 0.000 0.000 0.296 26 F C 2.112 177.923 175.800 0.019 0.000 1.089 26 F CA 0.591 58.594 58.000 0.005 0.000 1.343 26 F CB -0.284 38.686 39.000 -0.051 0.000 1.040 26 F HN 0.146 nan 8.300 nan 0.000 0.498 27 L N -0.919 120.444 121.223 0.232 0.000 2.270 27 L HA -0.077 4.263 4.340 0.000 0.000 0.210 27 L C 2.076 179.034 176.870 0.145 0.000 1.104 27 L CA 0.606 55.543 54.840 0.161 0.000 0.804 27 L CB -0.480 41.659 42.059 0.134 0.000 0.937 27 L HN 0.145 nan 8.230 nan 0.000 0.450 28 L N -0.333 120.969 121.223 0.132 0.000 2.068 28 L HA -0.048 4.292 4.340 0.000 0.000 0.204 28 L C -0.133 176.831 176.870 0.157 0.000 1.076 28 L CA 1.027 55.942 54.840 0.124 0.000 0.753 28 L CB -1.682 40.425 42.059 0.081 0.000 0.910 28 L HN 0.181 nan 8.230 nan 0.000 0.439 29 P HA -0.140 nan 4.420 nan 0.000 0.214 29 P C 1.569 179.017 177.300 0.247 0.000 1.162 29 P CA 1.726 64.915 63.100 0.149 0.000 0.879 29 P CB -0.011 31.726 31.700 0.061 0.000 0.786 30 A N 0.061 122.990 122.820 0.181 0.000 1.873 30 A HA -0.166 4.154 4.320 0.000 0.000 0.218 30 A C 2.544 180.254 177.584 0.210 0.000 1.193 30 A CA 2.421 54.566 52.037 0.179 0.000 0.629 30 A CB -2.039 17.043 19.000 0.137 0.000 0.826 30 A HN 0.273 nan 8.150 nan 0.000 0.447 31 G N -1.767 107.153 108.800 0.200 0.000 2.469 31 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 31 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 31 G C 1.395 176.454 174.900 0.265 0.000 1.150 31 G CA 1.253 46.473 45.100 0.199 0.000 0.763 31 G HN 0.706 nan 8.290 nan 0.000 0.561 32 W N 0.947 122.329 121.300 0.135 0.000 2.354 32 W HA -0.113 4.547 4.660 -0.000 0.000 0.315 32 W C 2.611 179.336 176.519 0.343 0.000 1.206 32 W CA 2.002 59.469 57.345 0.203 0.000 1.290 32 W CB -0.530 29.007 29.460 0.129 0.000 1.152 32 W HN 0.046 nan 8.180 nan 0.000 0.489 33 V N 0.662 120.831 119.914 0.425 0.000 2.255 33 V HA -0.334 3.786 4.120 0.000 0.000 0.247 33 V C 2.279 178.489 176.094 0.195 0.000 1.051 33 V CA 1.803 64.300 62.300 0.329 0.000 1.018 33 V CB -1.196 30.839 31.823 0.352 0.000 0.641 33 V HN 0.143 nan 8.190 nan 0.000 0.445 34 L N -1.085 120.232 121.223 0.158 0.000 2.056 34 L HA -0.137 4.203 4.340 0.000 0.000 0.207 34 L C 2.277 179.141 176.870 -0.010 0.000 1.078 34 L CA 1.868 56.754 54.840 0.077 0.000 0.749 34 L CB -1.462 40.646 42.059 0.082 0.000 0.901 34 L HN 0.521 nan 8.230 nan 0.000 0.433 35 Y N -0.238 119.970 120.300 -0.153 0.000 2.256 35 Y HA -0.267 4.283 4.550 -0.000 0.000 0.288 35 Y C 1.930 177.501 175.900 -0.549 0.000 1.155 35 Y CA 1.724 59.642 58.100 -0.303 0.000 1.203 35 Y CB -0.103 38.185 38.460 -0.286 0.000 0.980 35 Y HN 0.346 nan 8.280 nan 0.000 0.530 36 H N -0.434 118.452 119.070 -0.306 0.000 2.520 36 H HA 0.156 4.712 4.556 0.000 0.000 0.284 36 H C 1.762 176.451 175.328 -1.064 0.000 1.037 36 H CA 0.052 55.672 56.048 -0.712 0.000 1.168 36 H CB 0.098 29.218 29.762 -1.069 0.000 1.497 36 H HN 0.335 nan 8.280 nan 0.000 0.547 37 L N 0.022 120.939 121.223 -0.511 0.000 2.043 37 L HA -0.254 4.086 4.340 0.000 0.000 0.212 37 L C 1.675 178.398 176.870 -0.245 0.000 1.075 37 L CA 1.516 56.189 54.840 -0.278 0.000 0.752 37 L CB -0.047 41.953 42.059 -0.098 0.000 0.891 37 L HN 0.357 nan 8.230 nan 0.000 0.432 38 D N -0.482 119.759 120.400 -0.265 0.000 2.117 38 D HA -0.143 4.497 4.640 0.000 0.000 0.198 38 D C 1.797 178.009 176.300 -0.146 0.000 0.982 38 D CA 0.946 54.841 54.000 -0.174 0.000 0.828 38 D CB -0.146 40.552 40.800 -0.170 0.000 0.967 38 D HN 0.254 nan 8.370 nan 0.000 0.464 39 N N -0.375 118.199 118.700 -0.210 0.000 2.064 39 N HA -0.254 4.486 4.740 0.000 0.000 0.200 39 N C 1.734 177.232 175.510 -0.020 0.000 1.028 39 N CA 1.595 54.558 53.050 -0.145 0.000 0.880 39 N CB -0.627 37.732 38.487 -0.213 0.000 1.062 39 N HN 0.446 nan 8.380 nan 0.000 0.454 40 Y N 0.361 120.647 120.300 -0.024 0.000 2.242 40 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 40 Y C 2.233 178.124 175.900 -0.015 0.000 1.137 40 Y CA 0.504 58.591 58.100 -0.022 0.000 1.181 40 Y CB -0.049 38.395 38.460 -0.027 0.000 0.989 40 Y HN 0.042 nan 8.280 nan 0.000 0.527 41 K N 0.755 121.224 120.400 0.114 0.000 1.968 41 K HA -0.130 4.190 4.320 0.000 0.000 0.215 41 K C 0.848 177.473 176.600 0.042 0.000 1.040 41 K CA 0.931 57.256 56.287 0.064 0.000 0.959 41 K CB -0.156 32.360 32.500 0.027 0.000 0.740 41 K HN -0.219 nan 8.250 nan 0.000 0.443 42 K N 1.321 121.734 120.400 0.020 0.000 2.220 42 K HA 0.143 4.463 4.320 0.000 0.000 0.283 42 K C -1.056 175.561 176.600 0.028 0.000 1.098 42 K CA 0.012 56.310 56.287 0.018 0.000 0.928 42 K CB 0.667 33.170 32.500 0.005 0.000 1.214 42 K HN 0.113 nan 8.250 nan 0.000 0.442 43 S N 0.000 115.724 115.700 0.040 0.000 2.498 43 S HA 0.000 4.470 4.470 0.000 0.000 0.327 43 S CA 0.000 58.229 58.200 0.048 0.000 1.107 43 S CB 0.000 63.248 63.200 0.081 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517