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 1vt2_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKRTFQPSVL KRNRSHGFRA RMATKNGRQV LARRRAKGRA RLTVSK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 2.653 123.056 120.400 0.005 0.000 2.405 2 K HA 0.036 4.356 4.320 0.000 0.000 0.273 2 K C -0.648 175.961 176.600 0.015 0.000 1.116 2 K CA 0.311 56.601 56.287 0.005 0.000 1.155 2 K CB 0.313 32.816 32.500 0.004 0.000 0.858 2 K HN 0.480 nan 8.250 nan 0.000 0.477 3 R N 1.892 122.403 120.500 0.019 0.000 2.560 3 R HA 0.023 4.363 4.340 0.000 0.000 0.270 3 R C 1.325 177.662 176.300 0.063 0.000 1.074 3 R CA 0.212 56.336 56.100 0.041 0.000 1.140 3 R CB 0.818 31.149 30.300 0.052 0.000 1.073 3 R HN 0.785 nan 8.270 nan 0.000 0.527 4 T N -1.473 113.129 114.554 0.081 0.000 3.077 4 T HA -0.076 4.274 4.350 0.000 0.000 0.269 4 T C 0.781 175.588 174.700 0.178 0.000 1.146 4 T CA 0.754 62.911 62.100 0.094 0.000 1.091 4 T CB -0.183 68.724 68.868 0.065 0.000 0.892 4 T HN 0.504 nan 8.240 nan 0.000 0.533 5 F N 2.286 122.231 119.950 -0.008 0.000 2.366 5 F HA 0.402 4.929 4.527 0.000 0.000 0.366 5 F C -0.626 175.168 175.800 -0.009 0.000 1.096 5 F CA -1.305 56.688 58.000 -0.012 0.000 1.060 5 F CB 0.804 39.795 39.000 -0.016 0.000 1.282 5 F HN -0.097 nan 8.300 nan 0.000 0.450 6 Q N 7.909 127.666 119.800 -0.071 0.000 2.413 6 Q HA 0.310 4.650 4.340 0.000 0.000 0.258 6 Q C -2.345 173.508 176.000 -0.244 0.000 1.037 6 Q CA -1.826 53.853 55.803 -0.207 0.000 0.764 6 Q CB 1.768 30.463 28.738 -0.073 0.000 1.217 6 Q HN 0.500 nan 8.270 nan 0.000 0.490 7 P HA 0.187 nan 4.420 nan 0.000 0.275 7 P C -0.759 176.470 177.300 -0.118 0.000 1.227 7 P CA -0.255 62.653 63.100 -0.320 0.000 0.781 7 P CB 0.840 32.288 31.700 -0.422 0.000 0.906 8 S N 0.218 115.898 115.700 -0.033 0.000 2.769 8 S HA 0.035 4.505 4.470 0.000 0.000 0.150 8 S C 0.488 175.102 174.600 0.023 0.000 1.034 8 S CA -0.584 57.612 58.200 -0.007 0.000 1.096 8 S CB -0.091 63.108 63.200 -0.002 0.000 1.567 8 S HN 0.270 nan 8.310 nan 0.000 0.435 9 V N 2.923 122.851 119.914 0.023 0.000 2.363 9 V HA -0.242 3.878 4.120 0.000 0.000 0.254 9 V C 1.992 178.110 176.094 0.041 0.000 1.074 9 V CA 2.626 64.949 62.300 0.039 0.000 1.069 9 V CB -0.525 31.316 31.823 0.031 0.000 0.659 9 V HN 0.859 nan 8.190 nan 0.000 0.455 10 L N -0.277 120.964 121.223 0.031 0.000 2.043 10 L HA -0.275 4.065 4.340 0.000 0.000 0.212 10 L C 2.590 179.484 176.870 0.040 0.000 1.075 10 L CA 2.728 57.587 54.840 0.031 0.000 0.752 10 L CB -0.353 41.719 42.059 0.022 0.000 0.891 10 L HN 0.488 nan 8.230 nan 0.000 0.432 11 K N -0.444 119.983 120.400 0.045 0.000 2.141 11 K HA -0.160 4.160 4.320 0.000 0.000 0.202 11 K C 2.311 178.962 176.600 0.085 0.000 1.045 11 K CA 0.448 56.769 56.287 0.058 0.000 0.971 11 K CB -0.246 32.285 32.500 0.052 0.000 0.795 11 K HN 0.089 nan 8.250 nan 0.000 0.459 12 R N 0.652 121.204 120.500 0.087 0.000 2.226 12 R HA -0.195 4.145 4.340 0.000 0.000 0.246 12 R C 1.631 178.000 176.300 0.114 0.000 1.161 12 R CA 1.792 57.953 56.100 0.102 0.000 0.997 12 R CB -0.235 30.124 30.300 0.099 0.000 0.870 12 R HN 0.302 nan 8.270 nan 0.000 0.465 13 N N 0.267 119.026 118.700 0.097 0.000 2.454 13 N HA -0.035 4.705 4.740 0.000 0.000 0.177 13 N C 1.491 177.056 175.510 0.093 0.000 1.049 13 N CA 0.371 53.479 53.050 0.097 0.000 0.887 13 N CB 0.059 38.590 38.487 0.074 0.000 1.095 13 N HN 0.214 nan 8.380 nan 0.000 0.446 14 R N -0.257 120.289 120.500 0.076 0.000 2.189 14 R HA 0.180 4.520 4.340 0.000 0.000 0.218 14 R C 0.397 176.722 176.300 0.041 0.000 1.074 14 R CA 0.745 56.875 56.100 0.051 0.000 0.991 14 R CB 0.197 30.520 30.300 0.038 0.000 0.883 14 R HN 0.002 nan 8.270 nan 0.000 0.457 15 S N -1.107 114.642 115.700 0.081 0.000 2.664 15 S HA 0.220 4.690 4.470 0.000 0.000 0.245 15 S C -0.223 174.317 174.600 -0.100 0.000 1.019 15 S CA -0.482 57.732 58.200 0.023 0.000 0.996 15 S CB 0.483 63.729 63.200 0.075 0.000 0.878 15 S HN 0.382 nan 8.310 nan 0.000 0.493 16 H N -1.036 118.046 119.070 0.020 0.000 3.749 16 H HA 0.125 4.681 4.556 -0.000 0.000 0.266 16 H C 1.035 176.387 175.328 0.040 0.000 1.123 16 H CA -0.093 55.969 56.048 0.024 0.000 1.189 16 H CB 0.066 29.843 29.762 0.025 0.000 1.731 16 H HN 0.379 nan 8.280 nan 0.000 0.863 17 G N 0.164 109.045 108.800 0.135 0.000 2.667 17 G HA2 0.122 4.082 3.960 0.000 0.000 0.250 17 G HA3 0.122 4.082 3.960 0.000 0.000 0.250 17 G C 0.723 175.698 174.900 0.125 0.000 1.212 17 G CA -0.217 44.961 45.100 0.130 0.000 0.874 17 G HN 0.203 nan 8.290 nan 0.000 0.561 18 F N 0.457 120.424 119.950 0.028 0.000 2.051 18 F HA -0.086 4.441 4.527 0.000 0.000 0.296 18 F C 2.953 178.759 175.800 0.010 0.000 1.122 18 F CA 1.756 59.767 58.000 0.017 0.000 1.201 18 F CB -0.018 38.991 39.000 0.016 0.000 0.978 18 F HN 0.409 nan 8.300 nan 0.000 0.472 19 R N 0.447 120.879 120.500 -0.115 0.000 2.134 19 R HA -0.276 4.064 4.340 0.000 0.000 0.248 19 R C 2.317 178.470 176.300 -0.246 0.000 1.143 19 R CA 1.791 57.762 56.100 -0.214 0.000 0.957 19 R CB -1.208 29.075 30.300 -0.029 0.000 0.867 19 R HN 0.478 nan 8.270 nan 0.000 0.441 20 A N 0.625 123.362 122.820 -0.139 0.000 2.066 20 A HA -0.125 4.195 4.320 0.000 0.000 0.218 20 A C 2.099 179.593 177.584 -0.150 0.000 1.157 20 A CA 1.139 53.106 52.037 -0.116 0.000 0.670 20 A CB -0.294 18.668 19.000 -0.063 0.000 0.804 20 A HN 0.253 nan 8.150 nan 0.000 0.453 21 R N -0.754 119.635 120.500 -0.185 0.000 2.093 21 R HA 0.091 4.431 4.340 0.000 0.000 0.224 21 R C 1.931 178.099 176.300 -0.221 0.000 1.101 21 R CA 1.393 57.399 56.100 -0.157 0.000 0.979 21 R CB -0.211 30.054 30.300 -0.058 0.000 0.877 21 R HN 0.466 nan 8.270 nan 0.000 0.441 22 M N 0.028 119.372 119.600 -0.427 0.000 2.563 22 M HA 0.222 4.702 4.480 0.000 0.000 0.231 22 M C -0.197 175.954 176.300 -0.247 0.000 1.136 22 M CA 0.487 55.561 55.300 -0.377 0.000 1.026 22 M CB 0.560 32.763 32.600 -0.662 0.000 1.597 22 M HN 0.166 nan 8.290 nan 0.000 0.495 23 A N 0.970 123.665 122.820 -0.208 0.000 3.181 23 A HA 0.414 4.734 4.320 0.000 0.000 0.293 23 A C 0.105 177.631 177.584 -0.097 0.000 1.346 23 A CA -0.081 51.876 52.037 -0.134 0.000 1.018 23 A CB -0.315 18.614 19.000 -0.120 0.000 1.093 23 A HN 0.457 nan 8.150 nan 0.000 0.629 24 T N -1.062 113.438 114.554 -0.089 0.000 4.391 24 T HA 0.096 4.446 4.350 0.000 0.000 0.384 24 T C 0.013 174.682 174.700 -0.053 0.000 1.000 24 T CA -0.449 61.612 62.100 -0.065 0.000 1.038 24 T CB 0.413 69.241 68.868 -0.066 0.000 1.175 24 T HN 0.347 nan 8.240 nan 0.000 0.466 25 K N 3.515 123.891 120.400 -0.040 0.000 2.616 25 K HA 0.095 4.415 4.320 0.000 0.000 0.192 25 K C 1.312 177.898 176.600 -0.023 0.000 1.031 25 K CA 0.841 57.110 56.287 -0.029 0.000 1.004 25 K CB -0.029 32.457 32.500 -0.023 0.000 0.810 25 K HN 0.635 nan 8.250 nan 0.000 0.497 26 N N -1.711 116.972 118.700 -0.027 0.000 2.445 26 N HA 0.008 4.748 4.740 0.000 0.000 0.204 26 N C 1.476 176.973 175.510 -0.023 0.000 1.098 26 N CA 0.236 53.273 53.050 -0.022 0.000 0.859 26 N CB 0.497 38.971 38.487 -0.023 0.000 1.249 26 N HN 0.207 nan 8.380 nan 0.000 0.462 27 G N 1.374 110.154 108.800 -0.034 0.000 2.490 27 G HA2 -0.139 3.821 3.960 0.000 0.000 0.211 27 G HA3 -0.139 3.821 3.960 0.000 0.000 0.211 27 G C 1.423 176.306 174.900 -0.028 0.000 1.159 27 G CA 0.181 45.261 45.100 -0.035 0.000 0.819 27 G HN 0.225 nan 8.290 nan 0.000 0.539 28 R N 0.505 120.979 120.500 -0.042 0.000 2.134 28 R HA -0.227 4.113 4.340 0.000 0.000 0.248 28 R C 2.272 178.572 176.300 -0.000 0.000 1.143 28 R CA 2.160 58.240 56.100 -0.033 0.000 0.957 28 R CB -0.705 29.567 30.300 -0.048 0.000 0.867 28 R HN 0.403 nan 8.270 nan 0.000 0.441 29 Q N 0.212 120.010 119.800 -0.005 0.000 2.592 29 Q HA -0.121 4.219 4.340 0.000 0.000 0.219 29 Q C 1.300 177.306 176.000 0.011 0.000 0.984 29 Q CA 1.143 56.948 55.803 0.003 0.000 0.911 29 Q CB 0.157 28.893 28.738 -0.003 0.000 0.962 29 Q HN 0.421 nan 8.270 nan 0.000 0.532 30 V N -0.537 119.386 119.914 0.015 0.000 2.795 30 V HA -0.124 3.996 4.120 0.000 0.000 0.243 30 V C 1.753 177.870 176.094 0.038 0.000 1.069 30 V CA 0.606 62.920 62.300 0.023 0.000 1.089 30 V CB -0.067 31.769 31.823 0.022 0.000 0.756 30 V HN 0.341 nan 8.190 nan 0.000 0.471 31 L N 0.622 121.878 121.223 0.056 0.000 2.549 31 L HA -0.114 4.226 4.340 0.000 0.000 0.230 31 L C 2.407 179.309 176.870 0.054 0.000 1.162 31 L CA 1.117 56.003 54.840 0.077 0.000 0.834 31 L CB -0.560 41.580 42.059 0.136 0.000 0.947 31 L HN 0.366 nan 8.230 nan 0.000 0.452 32 A N 0.145 122.988 122.820 0.039 0.000 1.903 32 A HA -0.072 4.248 4.320 0.000 0.000 0.213 32 A C 2.294 179.891 177.584 0.021 0.000 1.185 32 A CA 0.710 52.764 52.037 0.028 0.000 0.628 32 A CB -0.151 18.862 19.000 0.022 0.000 0.830 32 A HN 0.299 nan 8.150 nan 0.000 0.446 33 R N -0.629 119.883 120.500 0.020 0.000 2.275 33 R HA 0.158 4.498 4.340 0.000 0.000 0.199 33 R C 2.070 178.380 176.300 0.017 0.000 0.989 33 R CA 0.308 56.418 56.100 0.016 0.000 1.016 33 R CB -0.029 30.279 30.300 0.014 0.000 0.918 33 R HN 0.284 nan 8.270 nan 0.000 0.473 34 R N 0.357 120.872 120.500 0.024 0.000 2.075 34 R HA 0.072 4.412 4.340 0.000 0.000 0.226 34 R C 1.568 177.879 176.300 0.018 0.000 1.114 34 R CA 1.105 57.219 56.100 0.024 0.000 0.972 34 R CB 0.020 30.342 30.300 0.037 0.000 0.869 34 R HN 0.154 nan 8.270 nan 0.000 0.437 35 R N -0.064 120.448 120.500 0.020 0.000 2.317 35 R HA 0.182 4.522 4.340 0.000 0.000 0.208 35 R C 1.413 177.719 176.300 0.010 0.000 0.914 35 R CA 0.371 56.479 56.100 0.014 0.000 1.060 35 R CB 0.441 30.752 30.300 0.018 0.000 1.015 35 R HN 0.085 nan 8.270 nan 0.000 0.498 36 A N 0.172 122.998 122.820 0.011 0.000 2.220 36 A HA 0.069 4.389 4.320 0.000 0.000 0.211 36 A C 1.639 179.227 177.584 0.006 0.000 1.176 36 A CA 0.434 52.475 52.037 0.008 0.000 0.834 36 A CB 0.280 19.285 19.000 0.008 0.000 0.868 36 A HN 0.040 nan 8.150 nan 0.000 0.488 37 K N -1.223 119.181 120.400 0.006 0.000 2.358 37 K HA 0.287 4.607 4.320 0.000 0.000 0.197 37 K C 1.361 177.962 176.600 0.003 0.000 1.025 37 K CA 0.556 56.845 56.287 0.005 0.000 1.104 37 K CB 0.180 32.683 32.500 0.006 0.000 0.855 37 K HN 0.487 nan 8.250 nan 0.000 0.531 38 G N 1.917 110.718 108.800 0.003 0.000 3.879 38 G HA2 -0.414 3.546 3.960 0.000 0.000 0.318 38 G HA3 -0.414 3.546 3.960 0.000 0.000 0.318 38 G C -0.369 174.530 174.900 -0.002 0.000 1.344 38 G CA 0.517 45.617 45.100 -0.001 0.000 1.024 38 G HN 0.405 nan 8.290 nan 0.000 0.681 39 R N -0.927 119.571 120.500 -0.002 0.000 1.156 39 R HA 0.154 4.494 4.340 0.000 0.000 0.422 39 R C 1.223 177.518 176.300 -0.008 0.000 1.346 39 R CA 1.848 57.947 56.100 -0.003 0.000 1.139 39 R CB -1.112 29.189 30.300 0.001 0.000 3.355 39 R HN 2.195 nan 8.270 nan 0.000 0.502 40 A N 5.558 128.373 122.820 -0.009 0.000 1.821 40 A HA 0.001 4.321 4.320 0.000 0.000 0.215 40 A C 0.331 177.905 177.584 -0.017 0.000 1.216 40 A CA 1.663 53.693 52.037 -0.012 0.000 0.615 40 A CB -0.172 18.822 19.000 -0.010 0.000 0.862 40 A HN 0.649 nan 8.150 nan 0.000 0.450 41 R N 0.090 120.582 120.500 -0.014 0.000 2.272 41 R HA 0.295 4.635 4.340 0.000 0.000 0.334 41 R C 0.276 176.569 176.300 -0.011 0.000 1.117 41 R CA -0.356 55.735 56.100 -0.016 0.000 0.966 41 R CB 0.394 30.689 30.300 -0.009 0.000 1.049 41 R HN 0.389 nan 8.270 nan 0.000 0.477 42 L N 1.927 123.138 121.223 -0.019 0.000 2.551 42 L HA -0.040 4.300 4.340 0.000 0.000 0.228 42 L C 1.006 177.889 176.870 0.022 0.000 1.153 42 L CA 1.784 56.621 54.840 -0.005 0.000 0.851 42 L CB 0.294 42.340 42.059 -0.020 0.000 0.959 42 L HN 0.734 nan 8.230 nan 0.000 0.451 43 T N -2.301 112.265 114.554 0.021 0.000 4.864 43 T HA 0.008 4.358 4.350 0.000 0.000 0.325 43 T C 0.181 174.911 174.700 0.051 0.000 0.880 43 T CA 0.404 62.538 62.100 0.058 0.000 0.689 43 T CB -0.864 68.075 68.868 0.118 0.000 0.862 43 T HN 0.248 nan 8.240 nan 0.000 0.460 44 V N 1.520 121.448 119.914 0.023 0.000 5.068 44 V HA -0.232 3.888 4.120 0.000 0.000 0.226 44 V C 0.900 177.017 176.094 0.038 0.000 0.692 44 V CA 1.539 63.852 62.300 0.021 0.000 0.667 44 V CB -3.081 28.752 31.823 0.016 0.000 0.467 44 V HN 0.719 nan 8.190 nan 0.000 0.700 45 S N -2.346 113.382 115.700 0.046 0.000 2.671 45 S HA 0.350 4.820 4.470 0.000 0.000 0.220 45 S C 0.531 175.159 174.600 0.047 0.000 0.951 45 S CA -0.072 58.169 58.200 0.068 0.000 0.932 45 S CB 0.314 63.581 63.200 0.111 0.000 0.777 45 S HN 0.776 nan 8.310 nan 0.000 0.508 46 K N 0.000 120.417 120.400 0.028 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.298 56.287 0.018 0.000 0.838 46 K CB 0.000 32.502 32.500 0.003 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543