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 3f4y_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARIL 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 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 G N 3.850 112.650 108.800 -0.000 0.000 2.432 2 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 2 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 2 G C 1.518 176.418 174.900 0.000 0.000 1.135 2 G CA 1.547 46.647 45.100 -0.000 0.000 0.767 2 G HN 0.245 8.535 8.290 -0.000 0.000 0.550 3 I N 1.501 122.071 120.570 0.000 0.000 2.286 3 I HA -0.235 3.935 4.170 0.001 0.000 0.245 3 I C 2.225 178.343 176.117 0.001 0.000 1.104 3 I CA 1.754 63.054 61.300 0.001 0.000 1.397 3 I CB -0.511 37.490 38.000 0.001 0.000 1.072 3 I HN -0.101 8.092 8.210 0.000 0.018 0.417 4 V N 0.615 120.529 119.914 0.001 0.000 2.548 4 V HA -0.316 3.971 4.120 0.001 -0.167 0.249 4 V C 2.596 178.690 176.094 0.001 0.000 1.055 4 V CA 3.384 65.684 62.300 0.001 0.000 1.065 4 V CB -0.090 31.733 31.823 0.001 0.000 0.681 4 V HN -0.336 7.774 8.190 0.001 0.080 0.462 5 Q N -0.634 119.166 119.800 0.000 0.000 2.061 5 Q HA -0.388 3.952 4.340 -0.000 0.000 0.204 5 Q C 2.378 178.378 176.000 0.000 0.000 0.984 5 Q CA 3.275 59.078 55.803 -0.000 0.000 0.846 5 Q CB -0.597 28.141 28.738 -0.000 0.000 0.902 5 Q HN 0.182 8.452 8.270 0.000 0.000 0.421 6 Q N -0.315 119.485 119.800 0.000 0.000 2.119 6 Q HA -0.248 4.254 4.340 0.001 -0.162 0.201 6 Q C 2.486 178.487 176.000 0.001 0.000 0.972 6 Q CA 2.736 58.540 55.803 0.001 0.000 0.847 6 Q CB -0.443 28.295 28.738 0.001 0.000 0.903 6 Q HN -0.516 7.754 8.270 0.000 0.000 0.433 7 Q N -0.700 119.101 119.800 0.001 0.000 2.096 7 Q HA -0.440 3.902 4.340 0.002 0.000 0.204 7 Q C 2.370 178.372 176.000 0.002 0.000 0.982 7 Q CA 3.354 59.158 55.803 0.002 0.000 0.850 7 Q CB -0.520 28.219 28.738 0.002 0.000 0.901 7 Q HN -0.411 7.860 8.270 0.001 0.000 0.422 8 N N -0.316 118.385 118.700 0.001 0.000 2.120 8 N HA -0.329 4.412 4.740 0.002 0.000 0.188 8 N C 1.878 177.389 175.510 0.001 0.000 1.024 8 N CA 3.284 56.334 53.050 0.001 0.000 0.852 8 N CB 0.140 38.627 38.487 0.000 0.000 1.003 8 N HN -0.570 7.733 8.380 0.001 0.078 0.424 9 N N 0.887 119.588 118.700 0.001 0.000 2.069 9 N HA -0.338 4.402 4.740 -0.001 0.000 0.191 9 N C 2.509 178.020 175.510 0.002 0.000 1.031 9 N CA 3.110 56.161 53.050 0.000 0.000 0.852 9 N CB 0.050 38.537 38.487 0.000 0.000 1.018 9 N HN -0.272 8.108 8.380 0.000 0.000 0.423 10 L N -0.977 120.247 121.223 0.003 0.000 2.027 10 L HA -0.320 4.022 4.340 0.004 0.000 0.206 10 L C 1.791 178.664 176.870 0.005 0.000 1.074 10 L CA 2.921 57.763 54.840 0.004 0.000 0.745 10 L CB -0.194 41.867 42.059 0.004 0.000 0.898 10 L HN -0.219 8.013 8.230 0.002 0.000 0.433 11 L N -0.935 120.291 121.223 0.005 0.000 2.013 11 L HA -0.447 3.897 4.340 0.007 0.000 0.212 11 L C 1.796 178.670 176.870 0.007 0.000 1.073 11 L CA 3.223 58.067 54.840 0.006 0.000 0.753 11 L CB -0.687 41.376 42.059 0.005 0.000 0.890 11 L HN -0.067 8.165 8.230 0.004 0.000 0.432 12 R N -2.137 118.365 120.500 0.004 0.000 2.091 12 R HA -0.370 4.176 4.340 0.004 -0.204 0.238 12 R C 2.388 178.691 176.300 0.005 0.000 1.136 12 R CA 3.472 59.574 56.100 0.003 0.000 0.959 12 R CB -0.280 30.020 30.300 -0.001 0.000 0.856 12 R HN -0.125 8.147 8.270 0.003 0.000 0.437 13 A N -0.377 122.446 122.820 0.005 0.000 1.898 13 A HA -0.174 4.149 4.320 0.005 0.000 0.216 13 A C 2.116 179.708 177.584 0.013 0.000 1.181 13 A CA 2.874 54.915 52.037 0.007 0.000 0.620 13 A CB -0.787 18.217 19.000 0.006 0.000 0.819 13 A HN -0.552 7.601 8.150 0.004 0.000 0.442 14 I N -0.520 120.058 120.570 0.013 0.000 2.226 14 I HA -0.544 3.637 4.170 0.018 0.000 0.245 14 I C 2.196 178.327 176.117 0.024 0.000 1.100 14 I CA 4.365 65.675 61.300 0.017 0.000 1.374 14 I CB -0.098 37.910 38.000 0.014 0.000 1.057 14 I HN -0.128 8.088 8.210 0.011 0.000 0.413 15 E N -0.652 119.562 120.200 0.023 0.000 2.058 15 E HA -0.527 3.845 4.350 0.036 0.000 0.194 15 E C 2.239 178.869 176.600 0.050 0.000 0.997 15 E CA 3.426 59.846 56.400 0.033 0.000 0.801 15 E CB -0.359 29.355 29.700 0.024 0.000 0.746 15 E HN -0.074 8.297 8.360 0.018 0.000 0.450 16 A N -1.112 121.729 122.820 0.034 0.000 1.898 16 A HA -0.313 4.028 4.320 0.035 0.000 0.216 16 A C 2.108 179.728 177.584 0.060 0.000 1.181 16 A CA 3.067 55.124 52.037 0.034 0.000 0.620 16 A CB -0.542 18.460 19.000 0.003 0.000 0.819 16 A HN -0.489 7.674 8.150 0.022 0.000 0.442 17 Q N -1.444 118.382 119.800 0.044 0.000 2.135 17 Q HA -0.449 3.918 4.340 0.045 0.000 0.204 17 Q C 2.456 178.490 176.000 0.056 0.000 0.981 17 Q CA 3.165 58.995 55.803 0.045 0.000 0.856 17 Q CB -0.121 28.634 28.738 0.030 0.000 0.902 17 Q HN -0.136 8.155 8.270 0.034 0.000 0.425 18 Q N -0.410 119.424 119.800 0.057 0.000 2.084 18 Q HA -0.325 4.035 4.340 0.034 0.000 0.202 18 Q C 2.291 178.327 176.000 0.059 0.000 0.978 18 Q CA 2.637 58.469 55.803 0.048 0.000 0.844 18 Q CB -0.472 28.289 28.738 0.039 0.000 0.898 18 Q HN -0.356 7.946 8.270 0.054 0.000 0.426 19 H N 0.889 119.962 119.070 0.005 0.000 2.387 19 H HA -0.295 4.262 4.556 0.002 0.000 0.299 19 H C 2.293 177.624 175.328 0.005 0.000 1.090 19 H CA 3.603 59.652 56.048 0.001 0.000 1.332 19 H CB 0.214 29.971 29.762 -0.007 0.000 1.386 19 H HN -0.591 7.800 8.280 0.186 0.000 0.516 20 L N -0.272 121.054 121.223 0.172 0.000 2.056 20 L HA -0.308 4.119 4.340 0.146 0.000 0.207 20 L C 1.411 178.319 176.870 0.064 0.000 1.078 20 L CA 2.888 57.797 54.840 0.115 0.000 0.749 20 L CB -0.389 41.718 42.059 0.081 0.000 0.901 20 L HN -0.436 7.809 8.230 0.161 0.081 0.433 21 L N -1.662 119.588 121.223 0.045 0.000 2.081 21 L HA -0.414 3.947 4.340 0.035 0.000 0.212 21 L C 2.589 179.471 176.870 0.020 0.000 1.080 21 L CA 2.977 57.835 54.840 0.030 0.000 0.754 21 L CB -0.519 41.553 42.059 0.023 0.000 0.893 21 L HN 0.225 8.485 8.230 0.049 0.000 0.433 22 Q N -2.302 117.488 119.800 -0.016 0.000 2.172 22 Q HA -0.247 4.091 4.340 -0.003 0.000 0.200 22 Q C 2.907 178.910 176.000 0.004 0.000 0.964 22 Q CA 2.102 57.883 55.803 -0.038 0.000 0.855 22 Q CB -0.401 28.260 28.738 -0.128 0.000 0.918 22 Q HN -0.296 7.945 8.270 -0.032 0.010 0.444 23 L N -1.130 120.090 121.223 -0.004 0.000 2.046 23 L HA -0.338 4.045 4.340 0.071 0.000 0.208 23 L C 2.105 179.070 176.870 0.158 0.000 1.077 23 L CA 3.306 58.189 54.840 0.072 0.000 0.747 23 L CB -0.462 41.635 42.059 0.063 0.000 0.896 23 L HN -0.288 7.924 8.230 -0.030 0.000 0.432 24 T N -1.020 113.597 114.554 0.106 0.000 2.821 24 T HA -0.368 4.051 4.350 0.116 0.000 0.267 24 T C 2.121 176.878 174.700 0.094 0.000 1.046 24 T CA 4.118 66.278 62.100 0.099 0.000 1.139 24 T CB -0.494 68.411 68.868 0.062 0.000 0.871 24 T HN -0.402 7.885 8.240 0.078 0.000 0.454 25 V N 2.246 122.210 119.914 0.083 0.000 2.332 25 V HA -0.537 3.604 4.120 0.035 0.000 0.248 25 V C 1.297 177.445 176.094 0.090 0.000 1.055 25 V CA 4.069 66.407 62.300 0.064 0.000 1.038 25 V CB -0.517 31.336 31.823 0.050 0.000 0.651 25 V HN -0.474 7.760 8.190 0.073 0.000 0.450 26 W N -0.039 121.247 121.300 -0.024 0.000 2.338 26 W HA -0.391 4.257 4.660 -0.020 0.000 0.304 26 W C 1.770 178.282 176.519 -0.011 0.000 1.212 26 W CA 4.393 61.725 57.345 -0.020 0.000 1.264 26 W CB -0.125 29.321 29.460 -0.024 0.000 1.142 26 W HN -0.236 8.120 8.180 0.295 0.000 0.512 27 G N -1.889 107.017 108.800 0.177 0.000 2.404 27 G HA2 -0.449 3.456 3.960 -0.092 0.000 0.215 27 G HA3 -0.449 3.587 3.960 0.128 0.000 0.215 27 G C 1.145 175.964 174.900 -0.135 0.000 1.174 27 G CA 1.921 47.028 45.100 0.012 0.000 0.780 27 G HN -0.551 7.918 8.290 0.299 0.000 0.537 28 I N 1.887 122.415 120.570 -0.069 0.000 2.208 28 I HA -0.595 3.533 4.170 -0.070 0.000 0.245 28 I C 1.720 177.752 176.117 -0.141 0.000 1.097 28 I CA 3.800 65.052 61.300 -0.080 0.000 1.363 28 I CB -0.126 37.851 38.000 -0.038 0.000 1.051 28 I HN -0.356 7.843 8.210 -0.018 0.000 0.413 29 K N -0.795 119.491 120.400 -0.189 0.000 2.097 29 K HA -0.406 3.820 4.320 -0.156 0.000 0.206 29 K C 2.737 179.154 176.600 -0.305 0.000 1.049 29 K CA 3.579 59.733 56.287 -0.223 0.000 0.933 29 K CB -0.396 31.975 32.500 -0.215 0.000 0.717 29 K HN -0.451 7.693 8.250 -0.176 0.000 0.442 30 Q N -1.260 118.249 119.800 -0.485 0.000 2.084 30 Q HA -0.278 3.797 4.340 -0.441 0.000 0.202 30 Q C 2.832 178.679 176.000 -0.255 0.000 0.978 30 Q CA 2.759 58.279 55.803 -0.472 0.000 0.844 30 Q CB -0.271 28.052 28.738 -0.691 0.000 0.898 30 Q HN -0.519 7.387 8.270 -0.606 0.000 0.426 31 L N -1.341 119.762 121.223 -0.201 0.000 2.109 31 L HA -0.310 3.965 4.340 -0.108 0.000 0.207 31 L C 1.983 178.794 176.870 -0.097 0.000 1.086 31 L CA 2.347 57.114 54.840 -0.120 0.000 0.760 31 L CB -0.403 41.603 42.059 -0.088 0.000 0.910 31 L HN -0.589 7.511 8.230 -0.216 0.000 0.437 32 Q N -0.155 119.581 119.800 -0.105 0.000 2.050 32 Q HA -0.418 3.883 4.340 -0.064 0.000 0.202 32 Q C 2.079 178.034 176.000 -0.075 0.000 0.980 32 Q CA 3.488 59.243 55.803 -0.080 0.000 0.840 32 Q CB -0.032 28.659 28.738 -0.080 0.000 0.898 32 Q HN -0.080 8.114 8.270 -0.126 0.000 0.424 33 A N -1.414 121.350 122.820 -0.094 0.000 1.948 33 A HA -0.272 4.008 4.320 -0.066 0.000 0.220 33 A C 1.817 179.362 177.584 -0.065 0.000 1.177 33 A CA 2.718 54.707 52.037 -0.080 0.000 0.636 33 A CB -0.796 18.144 19.000 -0.099 0.000 0.815 33 A HN -0.385 7.694 8.150 -0.118 0.000 0.449 34 R N -1.692 118.766 120.500 -0.070 0.000 2.066 34 R HA -0.182 4.130 4.340 -0.047 0.000 0.232 34 R C 2.128 178.404 176.300 -0.041 0.000 1.131 34 R CA 1.855 57.923 56.100 -0.053 0.000 0.955 34 R CB 0.441 30.708 30.300 -0.055 0.000 0.851 34 R HN -0.365 7.746 8.270 -0.085 0.109 0.432 35 I N -4.344 116.200 120.570 -0.042 0.000 2.286 35 I HA -0.211 3.942 4.170 -0.028 0.000 0.248 35 I C 0.534 176.634 176.117 -0.028 0.000 1.115 35 I CA 2.264 63.544 61.300 -0.032 0.000 1.392 35 I CB 0.073 38.054 38.000 -0.031 0.000 1.065 35 I HN -0.616 7.565 8.210 -0.048 0.000 0.418 36 L N 0.000 121.204 121.223 -0.032 0.000 2.949 36 L HA 0.000 4.326 4.340 -0.024 0.000 0.249 36 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 36 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 36 L HN 0.000 8.208 8.230 -0.037 0.000 0.502