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 2bnz_1_B DATA FIRST_RESID 22 DATA SEQUENCE KDIMGDKTVR VRADLHHIIK IETAKNGGNV KEVMDQALEE YIRKYLPDKL 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.602 176.600 0.004 0.000 0.988 22 K CA 0.000 56.289 56.287 0.003 0.000 0.838 22 K CB 0.000 32.502 32.500 0.003 0.000 1.064 23 D N 2.142 122.544 120.400 0.004 0.000 2.370 23 D HA 0.165 4.783 4.640 -0.036 0.000 0.230 23 D C 0.306 176.609 176.300 0.005 0.000 1.143 23 D CA 0.098 54.100 54.000 0.004 0.000 0.834 23 D CB -0.240 40.562 40.800 0.004 0.000 0.944 23 D HN 0.300 nan 8.370 nan 0.000 0.504 24 I N -1.234 119.338 120.570 0.004 0.000 2.532 24 I HA 0.485 4.633 4.170 -0.036 0.000 0.292 24 I C -0.690 175.431 176.117 0.005 0.000 1.014 24 I CA -0.593 60.709 61.300 0.005 0.000 1.340 24 I CB 1.327 39.329 38.000 0.004 0.000 1.422 24 I HN -0.277 nan 8.210 nan 0.000 0.528 25 M N 5.826 125.430 119.600 0.006 0.000 2.294 25 M HA 0.548 5.006 4.480 -0.036 0.000 0.280 25 M C -0.504 175.799 176.300 0.007 0.000 1.085 25 M CA -0.219 55.085 55.300 0.007 0.000 0.969 25 M CB 1.334 33.939 32.600 0.008 0.000 1.770 25 M HN 0.835 nan 8.290 nan 0.000 0.485 26 G N 2.261 111.064 108.800 0.006 0.000 2.684 26 G HA2 0.444 4.383 3.960 -0.036 0.000 0.255 26 G HA3 0.444 4.383 3.960 -0.036 0.000 0.255 26 G C -0.807 174.097 174.900 0.007 0.000 1.219 26 G CA -0.295 44.809 45.100 0.006 0.000 0.901 26 G HN 0.730 nan 8.290 nan 0.000 0.548 27 D N -1.014 119.390 120.400 0.006 0.000 2.450 27 D HA 0.576 5.194 4.640 -0.036 0.000 0.238 27 D C -0.618 175.685 176.300 0.006 0.000 1.020 27 D CA -0.446 53.559 54.000 0.007 0.000 1.010 27 D CB 2.273 43.077 40.800 0.008 0.000 1.342 27 D HN 0.174 nan 8.370 nan 0.000 0.530 28 K N -0.059 120.344 120.400 0.006 0.000 2.507 28 K HA 0.351 4.649 4.320 -0.036 0.000 0.251 28 K C -1.058 175.544 176.600 0.003 0.000 0.943 28 K CA -0.411 55.878 56.287 0.003 0.000 0.794 28 K CB 1.667 34.169 32.500 0.003 0.000 1.188 28 K HN 0.157 nan 8.250 nan 0.000 0.428 29 T N 2.352 116.907 114.554 0.002 0.000 2.930 29 T HA 0.373 4.702 4.350 -0.036 0.000 0.306 29 T C -0.409 174.290 174.700 -0.002 0.000 1.045 29 T CA -0.338 61.763 62.100 0.002 0.000 1.134 29 T CB 0.389 69.256 68.868 -0.001 0.000 0.961 29 T HN 0.419 nan 8.240 nan 0.000 0.545 30 V N 1.261 121.175 119.914 -0.001 0.000 3.049 30 V HA 0.695 4.793 4.120 -0.036 0.000 0.309 30 V C -0.570 175.520 176.094 -0.007 0.000 1.148 30 V CA -1.523 60.773 62.300 -0.007 0.000 0.990 30 V CB 2.006 33.822 31.823 -0.011 0.000 1.039 30 V HN 0.747 nan 8.190 nan 0.000 0.430 31 R N 1.236 121.728 120.500 -0.014 0.000 2.459 31 R HA 0.865 5.183 4.340 -0.036 0.000 0.281 31 R C -1.185 175.109 176.300 -0.009 0.000 1.050 31 R CA -0.404 55.686 56.100 -0.017 0.000 1.055 31 R CB 1.791 32.078 30.300 -0.021 0.000 1.045 31 R HN 0.747 nan 8.270 nan 0.000 0.495 32 V N 2.113 122.026 119.914 -0.001 0.000 2.851 32 V HA 0.282 4.380 4.120 -0.036 0.000 0.307 32 V C -0.192 175.915 176.094 0.021 0.000 1.129 32 V CA -1.106 61.205 62.300 0.018 0.000 0.932 32 V CB 1.865 33.726 31.823 0.063 0.000 1.024 32 V HN 0.759 nan 8.190 nan 0.000 0.426 33 R N 1.643 122.155 120.500 0.020 0.000 2.839 33 R HA -0.143 4.175 4.340 -0.036 0.000 0.261 33 R C 1.354 177.688 176.300 0.055 0.000 0.824 33 R CA 0.835 56.952 56.100 0.028 0.000 1.091 33 R CB 0.294 30.612 30.300 0.030 0.000 0.908 33 R HN 1.025 nan 8.270 nan 0.000 0.408 34 A N 3.894 126.735 122.820 0.034 0.000 2.016 34 A HA -0.161 4.137 4.320 -0.036 0.000 0.217 34 A C 1.433 179.079 177.584 0.104 0.000 1.162 34 A CA 1.395 53.458 52.037 0.042 0.000 0.662 34 A CB -0.125 18.871 19.000 -0.007 0.000 0.812 34 A HN 0.900 nan 8.150 nan 0.000 0.450 35 D N 0.682 121.126 120.400 0.074 0.000 2.123 35 D HA -0.138 4.480 4.640 -0.036 0.000 0.200 35 D C 1.761 178.139 176.300 0.129 0.000 0.976 35 D CA 0.977 55.028 54.000 0.084 0.000 0.831 35 D CB -0.780 40.043 40.800 0.038 0.000 0.974 35 D HN 0.443 nan 8.370 nan 0.000 0.469 36 L N -0.189 121.097 121.223 0.105 0.000 2.056 36 L HA -0.148 4.170 4.340 -0.036 0.000 0.207 36 L C 2.810 179.744 176.870 0.107 0.000 1.078 36 L CA 1.238 56.132 54.840 0.090 0.000 0.749 36 L CB -0.786 41.311 42.059 0.064 0.000 0.901 36 L HN 0.222 nan 8.230 nan 0.000 0.433 37 H N -0.183 118.916 119.070 0.048 0.000 2.319 37 H HA -0.276 4.262 4.556 -0.029 0.000 0.299 37 H C 2.274 177.635 175.328 0.054 0.000 1.092 37 H CA 2.467 58.539 56.048 0.041 0.000 1.302 37 H CB -0.044 29.741 29.762 0.039 0.000 1.373 37 H HN 0.425 nan 8.280 nan 0.000 0.497 38 H N 0.111 119.293 119.070 0.186 0.000 2.387 38 H HA -0.039 4.511 4.556 -0.010 0.000 0.299 38 H C 2.598 177.948 175.328 0.038 0.000 1.090 38 H CA 1.692 57.814 56.048 0.123 0.000 1.332 38 H CB -0.239 29.578 29.762 0.090 0.000 1.386 38 H HN 0.296 nan 8.280 nan 0.000 0.516 39 I N 0.049 120.685 120.570 0.109 0.000 2.208 39 I HA -0.273 3.875 4.170 -0.036 0.000 0.245 39 I C 1.724 177.800 176.117 -0.067 0.000 1.097 39 I CA 0.799 62.114 61.300 0.025 0.000 1.363 39 I CB -0.164 37.866 38.000 0.049 0.000 1.051 39 I HN 0.365 nan 8.210 nan 0.000 0.413 40 I N 0.676 121.188 120.570 -0.096 0.000 2.286 40 I HA -0.249 3.900 4.170 -0.036 0.000 0.245 40 I C 2.494 178.499 176.117 -0.186 0.000 1.104 40 I CA 1.418 62.632 61.300 -0.143 0.000 1.397 40 I CB -1.250 36.639 38.000 -0.185 0.000 1.072 40 I HN 0.280 nan 8.210 nan 0.000 0.417 41 K N 1.111 121.364 120.400 -0.245 0.000 2.020 41 K HA -0.208 4.090 4.320 -0.036 0.000 0.212 41 K C 2.125 178.609 176.600 -0.194 0.000 1.050 41 K CA 1.533 57.695 56.287 -0.209 0.000 0.929 41 K CB 0.009 32.423 32.500 -0.143 0.000 0.714 41 K HN 0.068 nan 8.250 nan 0.000 0.443 42 I N 1.550 121.953 120.570 -0.279 0.000 2.163 42 I HA -0.227 3.921 4.170 -0.036 0.000 0.243 42 I C 2.307 178.354 176.117 -0.116 0.000 1.085 42 I CA 1.539 62.709 61.300 -0.217 0.000 1.347 42 I CB -1.053 36.799 38.000 -0.246 0.000 1.044 42 I HN 0.304 nan 8.210 nan 0.000 0.408 43 E N 0.694 120.835 120.200 -0.100 0.000 2.072 43 E HA -0.150 4.178 4.350 -0.036 0.000 0.190 43 E C 2.173 178.738 176.600 -0.058 0.000 0.982 43 E CA 1.875 58.237 56.400 -0.063 0.000 0.803 43 E CB -0.180 29.489 29.700 -0.051 0.000 0.755 43 E HN 0.572 nan 8.360 nan 0.000 0.453 44 T N -1.416 113.095 114.554 -0.072 0.000 2.833 44 T HA -0.068 4.260 4.350 -0.036 0.000 0.269 44 T C 1.997 176.667 174.700 -0.049 0.000 1.054 44 T CA 1.077 63.141 62.100 -0.059 0.000 1.135 44 T CB -0.418 68.408 68.868 -0.070 0.000 0.869 44 T HN 0.172 nan 8.240 nan 0.000 0.466 45 A N 2.375 125.160 122.820 -0.057 0.000 1.908 45 A HA -0.108 4.191 4.320 -0.036 0.000 0.218 45 A C 2.414 179.979 177.584 -0.032 0.000 1.181 45 A CA 1.707 53.718 52.037 -0.043 0.000 0.627 45 A CB -0.636 18.333 19.000 -0.051 0.000 0.818 45 A HN 0.565 nan 8.150 nan 0.000 0.445 46 K N -0.327 120.054 120.400 -0.033 0.000 2.063 46 K HA -0.150 4.148 4.320 -0.036 0.000 0.208 46 K C 0.922 177.511 176.600 -0.018 0.000 1.048 46 K CA 1.647 57.921 56.287 -0.023 0.000 0.928 46 K CB -0.223 32.264 32.500 -0.022 0.000 0.713 46 K HN 0.672 nan 8.250 nan 0.000 0.442 47 N N -1.855 116.833 118.700 -0.021 0.000 2.929 47 N HA 0.128 4.847 4.740 -0.036 0.000 0.301 47 N C 1.249 176.749 175.510 -0.017 0.000 1.344 47 N CA -0.059 52.980 53.050 -0.017 0.000 0.726 47 N CB -0.077 38.400 38.487 -0.016 0.000 1.192 47 N HN 0.011 nan 8.380 nan 0.000 0.444 48 G N -1.060 107.730 108.800 -0.016 0.000 2.608 48 G HA2 0.205 4.144 3.960 -0.036 0.000 0.210 48 G HA3 0.205 4.144 3.960 -0.036 0.000 0.210 48 G C 0.702 175.591 174.900 -0.018 0.000 1.139 48 G CA 0.135 45.226 45.100 -0.015 0.000 0.812 48 G HN 0.491 nan 8.290 nan 0.000 0.529 49 G N 0.795 109.582 108.800 -0.022 0.000 2.750 49 G HA2 0.348 4.287 3.960 -0.036 0.000 0.250 49 G HA3 0.348 4.287 3.960 -0.036 0.000 0.250 49 G C -0.051 174.831 174.900 -0.029 0.000 1.230 49 G CA -0.192 44.894 45.100 -0.024 0.000 0.883 49 G HN 0.511 nan 8.290 nan 0.000 0.573 50 N N -1.621 117.061 118.700 -0.030 0.000 2.457 50 N HA 0.218 4.936 4.740 -0.036 0.000 0.290 50 N C 0.871 176.349 175.510 -0.054 0.000 1.232 50 N CA -0.827 52.203 53.050 -0.034 0.000 0.852 50 N CB 1.732 40.208 38.487 -0.018 0.000 1.313 50 N HN 0.111 nan 8.380 nan 0.000 0.522 51 V N 0.498 120.368 119.914 -0.072 0.000 2.427 51 V HA -0.161 3.937 4.120 -0.036 0.000 0.248 51 V C 2.623 178.672 176.094 -0.074 0.000 1.051 51 V CA 1.508 63.730 62.300 -0.129 0.000 1.048 51 V CB -0.689 30.988 31.823 -0.243 0.000 0.666 51 V HN 0.750 nan 8.190 nan 0.000 0.456 52 K N 0.237 120.621 120.400 -0.028 0.000 2.032 52 K HA -0.261 4.037 4.320 -0.036 0.000 0.209 52 K C 2.197 178.789 176.600 -0.013 0.000 1.048 52 K CA 2.004 58.287 56.287 -0.008 0.000 0.927 52 K CB -0.191 32.312 32.500 0.005 0.000 0.712 52 K HN 0.512 nan 8.250 nan 0.000 0.441 53 E N -0.055 120.136 120.200 -0.016 0.000 2.114 53 E HA -0.207 4.121 4.350 -0.036 0.000 0.199 53 E C 1.912 178.503 176.600 -0.015 0.000 1.008 53 E CA 1.689 58.081 56.400 -0.013 0.000 0.810 53 E CB 0.076 29.767 29.700 -0.016 0.000 0.739 53 E HN 0.150 nan 8.360 nan 0.000 0.456 54 V N 0.661 120.558 119.914 -0.027 0.000 2.488 54 V HA -0.227 3.871 4.120 -0.036 0.000 0.246 54 V C 2.281 178.365 176.094 -0.017 0.000 1.046 54 V CA 1.038 63.322 62.300 -0.027 0.000 1.053 54 V CB -0.265 31.530 31.823 -0.048 0.000 0.679 54 V HN 0.323 nan 8.190 nan 0.000 0.458 55 M N -0.196 119.391 119.600 -0.021 0.000 2.067 55 M HA -0.162 4.296 4.480 -0.036 0.000 0.260 55 M C 2.053 178.356 176.300 0.006 0.000 1.069 55 M CA 1.734 57.030 55.300 -0.007 0.000 1.117 55 M CB -1.329 31.270 32.600 -0.001 0.000 1.334 55 M HN 0.342 nan 8.290 nan 0.000 0.407 56 D N -0.208 120.196 120.400 0.006 0.000 2.133 56 D HA -0.221 4.397 4.640 -0.036 0.000 0.195 56 D C 1.991 178.304 176.300 0.021 0.000 0.997 56 D CA 1.205 55.213 54.000 0.013 0.000 0.840 56 D CB -0.245 40.561 40.800 0.010 0.000 0.947 56 D HN 0.521 nan 8.370 nan 0.000 0.452 57 Q N -0.019 119.791 119.800 0.016 0.000 2.079 57 Q HA -0.076 4.242 4.340 -0.036 0.000 0.200 57 Q C 2.070 178.092 176.000 0.037 0.000 0.974 57 Q CA 1.229 57.045 55.803 0.021 0.000 0.840 57 Q CB 0.041 28.785 28.738 0.011 0.000 0.898 57 Q HN 0.195 nan 8.270 nan 0.000 0.430 58 A N 0.916 123.758 122.820 0.036 0.000 1.898 58 A HA -0.162 4.136 4.320 -0.036 0.000 0.216 58 A C 2.017 179.660 177.584 0.098 0.000 1.181 58 A CA 0.905 52.977 52.037 0.059 0.000 0.620 58 A CB -0.793 18.231 19.000 0.039 0.000 0.819 58 A HN 0.498 nan 8.150 nan 0.000 0.442 59 L N -0.661 120.601 121.223 0.065 0.000 2.042 59 L HA -0.226 4.092 4.340 -0.036 0.000 0.210 59 L C 2.629 179.590 176.870 0.152 0.000 1.076 59 L CA 2.282 57.168 54.840 0.076 0.000 0.749 59 L CB -0.272 41.803 42.059 0.027 0.000 0.893 59 L HN 0.684 nan 8.230 nan 0.000 0.432 60 E N -0.200 120.062 120.200 0.104 0.000 2.046 60 E HA -0.244 4.084 4.350 -0.036 0.000 0.190 60 E C 1.932 178.592 176.600 0.100 0.000 0.982 60 E CA 1.180 57.636 56.400 0.093 0.000 0.800 60 E CB -0.001 29.731 29.700 0.054 0.000 0.756 60 E HN 0.493 nan 8.360 nan 0.000 0.449 61 E N -0.449 119.805 120.200 0.090 0.000 2.160 61 E HA -0.228 4.100 4.350 -0.036 0.000 0.195 61 E C 1.821 178.472 176.600 0.085 0.000 0.991 61 E CA 1.030 57.467 56.400 0.062 0.000 0.810 61 E CB -0.203 29.527 29.700 0.049 0.000 0.742 61 E HN 0.408 nan 8.360 nan 0.000 0.466 62 Y N 1.125 121.461 120.300 0.060 0.000 2.163 62 Y HA -0.178 4.352 4.550 -0.034 0.000 0.288 62 Y C 1.969 177.970 175.900 0.168 0.000 1.136 62 Y CA 1.414 59.606 58.100 0.154 0.000 1.147 62 Y CB -0.082 38.481 38.460 0.172 0.000 0.987 62 Y HN -0.081 nan 8.280 nan 0.000 0.509 63 I N -0.118 120.618 120.570 0.277 0.000 2.315 63 I HA -0.248 3.901 4.170 -0.036 0.000 0.248 63 I C 2.668 178.801 176.117 0.027 0.000 1.117 63 I CA 1.315 62.718 61.300 0.170 0.000 1.404 63 I CB -0.385 37.721 38.000 0.178 0.000 1.071 63 I HN 0.124 nan 8.210 nan 0.000 0.419 64 R N 1.244 121.745 120.500 0.001 0.000 2.096 64 R HA -0.201 4.117 4.340 -0.036 0.000 0.235 64 R C 2.330 178.555 176.300 -0.125 0.000 1.127 64 R CA 1.474 57.548 56.100 -0.044 0.000 0.968 64 R CB -0.053 30.227 30.300 -0.033 0.000 0.861 64 R HN 0.215 nan 8.270 nan 0.000 0.440 65 K N -0.948 119.313 120.400 -0.231 0.000 2.103 65 K HA -0.139 4.159 4.320 -0.036 0.000 0.204 65 K C 0.992 177.255 176.600 -0.563 0.000 1.052 65 K CA 1.281 57.296 56.287 -0.454 0.000 0.945 65 K CB 0.123 32.215 32.500 -0.681 0.000 0.722 65 K HN 0.202 nan 8.250 nan 0.000 0.443 66 Y N -0.579 119.554 120.300 -0.279 0.000 2.498 66 Y HA 0.258 4.786 4.550 -0.036 0.000 0.259 66 Y C 0.515 176.325 175.900 -0.150 0.000 1.086 66 Y CA 0.070 58.004 58.100 -0.278 0.000 1.287 66 Y CB 0.868 39.004 38.460 -0.539 0.000 1.146 66 Y HN -0.118 nan 8.280 nan 0.000 0.523 67 L N 1.282 122.515 121.223 0.017 0.000 2.804 67 L HA 0.271 4.589 4.340 -0.036 0.000 0.294 67 L C -1.892 174.987 176.870 0.015 0.000 1.355 67 L CA -0.896 53.965 54.840 0.035 0.000 0.749 67 L CB 1.130 43.233 42.059 0.074 0.000 1.103 67 L HN -0.145 nan 8.230 nan 0.000 0.542 68 P HA -0.185 nan 4.420 nan 0.000 0.218 68 P C 0.429 177.727 177.300 -0.003 0.000 1.148 68 P CA 1.447 64.537 63.100 -0.017 0.000 0.822 68 P CB 0.114 31.794 31.700 -0.033 0.000 0.784 69 D N -1.214 119.188 120.400 0.003 0.000 2.328 69 D HA 0.008 4.626 4.640 -0.036 0.000 0.221 69 D C 1.373 177.681 176.300 0.013 0.000 1.072 69 D CA 0.302 54.305 54.000 0.006 0.000 0.850 69 D CB -0.408 40.395 40.800 0.005 0.000 0.922 69 D HN 0.103 nan 8.370 nan 0.000 0.516 70 K N -0.135 120.277 120.400 0.020 0.000 2.367 70 K HA 0.189 4.487 4.320 -0.036 0.000 0.194 70 K C 0.230 176.846 176.600 0.027 0.000 1.027 70 K CA 0.057 56.360 56.287 0.026 0.000 1.075 70 K CB 0.351 32.874 32.500 0.038 0.000 0.845 70 K HN 0.179 nan 8.250 nan 0.000 0.529 71 L N 0.000 121.237 121.223 0.023 0.000 0.000 71 L HA 0.000 4.318 4.340 -0.036 0.000 0.000 71 L CA 0.000 54.853 54.840 0.022 0.000 0.000 71 L CB 0.000 42.077 42.059 0.030 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000