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 3df2_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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 K N 2.532 122.940 120.400 0.013 0.000 2.320 2 K HA 0.036 4.356 4.320 0.000 0.000 0.273 2 K C 0.009 176.626 176.600 0.028 0.000 1.146 2 K CA 0.271 56.568 56.287 0.017 0.000 1.144 2 K CB 0.276 32.786 32.500 0.017 0.000 0.878 2 K HN 0.322 nan 8.250 nan 0.000 0.458 3 R N 1.396 121.916 120.500 0.034 0.000 2.995 3 R HA -0.035 4.305 4.340 0.000 0.000 0.287 3 R C 0.229 176.575 176.300 0.076 0.000 1.168 3 R CA 0.413 56.545 56.100 0.053 0.000 1.183 3 R CB 0.465 30.803 30.300 0.063 0.000 1.157 3 R HN 0.631 nan 8.270 nan 0.000 0.577 4 T N 1.633 116.245 114.554 0.096 0.000 3.465 4 T HA 0.396 4.746 4.350 0.000 0.000 0.323 4 T C -0.797 174.024 174.700 0.202 0.000 1.774 4 T CA -0.237 61.926 62.100 0.104 0.000 1.348 4 T CB -1.063 67.837 68.868 0.054 0.000 1.147 4 T HN 0.400 nan 8.240 nan 0.000 0.778 5 F N 2.902 122.853 119.950 0.002 0.000 3.075 5 F HA 0.193 4.720 4.527 0.000 0.000 0.327 5 F C -1.681 174.120 175.800 0.001 0.000 1.038 5 F CA -0.990 57.010 58.000 -0.000 0.000 1.285 5 F CB 0.960 39.957 39.000 -0.005 0.000 1.570 5 F HN 0.138 nan 8.300 nan 0.000 0.762 6 Q N 7.290 127.257 119.800 0.278 0.000 2.674 6 Q HA 0.305 4.645 4.340 0.000 0.000 0.249 6 Q C -2.328 173.695 176.000 0.039 0.000 1.011 6 Q CA -1.689 54.132 55.803 0.029 0.000 0.734 6 Q CB 1.475 30.243 28.738 0.051 0.000 1.201 6 Q HN 0.414 nan 8.270 nan 0.000 0.498 7 P HA 0.000 nan 4.420 nan 0.000 0.264 7 P C -0.343 176.964 177.300 0.011 0.000 1.183 7 P CA 0.262 63.334 63.100 -0.046 0.000 0.763 7 P CB 0.826 32.379 31.700 -0.246 0.000 0.807 8 S N 2.476 118.216 115.700 0.066 0.000 2.385 8 S HA 0.087 4.557 4.470 0.000 0.000 0.191 8 S C 0.679 175.317 174.600 0.063 0.000 1.196 8 S CA -0.609 57.622 58.200 0.051 0.000 1.178 8 S CB 0.197 63.431 63.200 0.057 0.000 1.258 8 S HN 0.262 nan 8.310 nan 0.000 0.430 9 V N 5.783 125.726 119.914 0.048 0.000 2.311 9 V HA -0.201 3.919 4.120 0.000 0.000 0.256 9 V C 2.057 178.186 176.094 0.057 0.000 1.077 9 V CA 2.685 65.016 62.300 0.052 0.000 1.067 9 V CB -0.515 31.329 31.823 0.034 0.000 0.659 9 V HN 0.860 nan 8.190 nan 0.000 0.451 10 L N -0.242 121.009 121.223 0.048 0.000 1.976 10 L HA -0.203 4.137 4.340 0.000 0.000 0.209 10 L C 2.570 179.474 176.870 0.057 0.000 1.071 10 L CA 2.704 57.572 54.840 0.045 0.000 0.746 10 L CB -1.101 40.979 42.059 0.034 0.000 0.890 10 L HN 0.404 nan 8.230 nan 0.000 0.432 11 K N -0.525 119.914 120.400 0.065 0.000 1.978 11 K HA -0.264 4.056 4.320 0.000 0.000 0.214 11 K C 2.115 178.783 176.600 0.114 0.000 1.049 11 K CA 1.962 58.295 56.287 0.077 0.000 0.939 11 K CB -0.365 32.186 32.500 0.086 0.000 0.721 11 K HN 0.279 nan 8.250 nan 0.000 0.441 12 R N 1.487 122.072 120.500 0.142 0.000 2.143 12 R HA -0.234 4.106 4.340 0.000 0.000 0.239 12 R C 1.825 178.239 176.300 0.190 0.000 1.126 12 R CA 2.454 58.669 56.100 0.192 0.000 0.927 12 R CB -0.518 29.861 30.300 0.131 0.000 0.860 12 R HN 0.299 nan 8.270 nan 0.000 0.433 13 N N -0.358 118.415 118.700 0.122 0.000 2.334 13 N HA -0.207 4.533 4.740 0.000 0.000 0.187 13 N C 1.555 177.120 175.510 0.091 0.000 1.016 13 N CA 1.365 54.477 53.050 0.104 0.000 0.879 13 N CB -0.044 38.489 38.487 0.077 0.000 0.965 13 N HN 0.413 nan 8.380 nan 0.000 0.438 14 R N -1.149 119.396 120.500 0.074 0.000 2.397 14 R HA 0.305 4.645 4.340 0.000 0.000 0.241 14 R C 0.923 177.220 176.300 -0.006 0.000 0.914 14 R CA 0.163 56.284 56.100 0.036 0.000 1.071 14 R CB 0.441 30.757 30.300 0.026 0.000 1.116 14 R HN -0.099 nan 8.270 nan 0.000 0.524 15 S N -0.076 115.625 115.700 0.001 0.000 2.497 15 S HA 0.109 4.579 4.470 0.000 0.000 0.221 15 S C 0.018 174.311 174.600 -0.513 0.000 1.037 15 S CA 0.142 58.213 58.200 -0.215 0.000 0.920 15 S CB 0.261 63.369 63.200 -0.154 0.000 0.800 15 S HN 0.557 nan 8.310 nan 0.000 0.505 16 H N -0.182 118.898 119.070 0.017 0.000 3.124 16 H HA 0.391 4.947 4.556 0.000 0.000 0.250 16 H C 0.587 175.937 175.328 0.037 0.000 1.184 16 H CA -0.524 55.534 56.048 0.016 0.000 1.013 16 H CB -0.153 29.617 29.762 0.013 0.000 1.891 16 H HN 0.236 nan 8.280 nan 0.000 0.687 17 G N -0.096 108.783 108.800 0.132 0.000 2.432 17 G HA2 0.112 4.072 3.960 0.000 0.000 0.257 17 G HA3 0.112 4.072 3.960 0.000 0.000 0.257 17 G C 0.757 175.741 174.900 0.140 0.000 1.238 17 G CA -0.457 44.727 45.100 0.140 0.000 0.838 17 G HN 0.363 nan 8.290 nan 0.000 0.547 18 F N 2.304 122.273 119.950 0.032 0.000 2.147 18 F HA -0.205 4.322 4.527 0.000 0.000 0.301 18 F C 2.501 178.309 175.800 0.014 0.000 1.084 18 F CA 1.955 59.968 58.000 0.022 0.000 1.268 18 F CB 0.127 39.139 39.000 0.019 0.000 1.009 18 F HN 0.438 nan 8.300 nan 0.000 0.486 19 R N 1.107 121.716 120.500 0.182 0.000 2.109 19 R HA -0.149 4.191 4.340 0.000 0.000 0.227 19 R C 2.377 178.621 176.300 -0.094 0.000 1.132 19 R CA 1.821 57.953 56.100 0.054 0.000 0.907 19 R CB -1.498 28.876 30.300 0.123 0.000 0.825 19 R HN 0.381 nan 8.270 nan 0.000 0.432 20 A N 0.768 123.563 122.820 -0.041 0.000 2.186 20 A HA -0.152 4.168 4.320 0.000 0.000 0.219 20 A C 2.106 179.628 177.584 -0.104 0.000 1.159 20 A CA 1.423 53.423 52.037 -0.063 0.000 0.680 20 A CB -0.480 18.495 19.000 -0.042 0.000 0.787 20 A HN 0.396 nan 8.150 nan 0.000 0.467 21 R N -1.316 119.099 120.500 -0.143 0.000 2.323 21 R HA 0.146 4.486 4.340 0.000 0.000 0.198 21 R C 1.331 177.483 176.300 -0.246 0.000 0.988 21 R CA 0.589 56.589 56.100 -0.167 0.000 1.041 21 R CB -0.091 30.125 30.300 -0.140 0.000 0.926 21 R HN 0.386 nan 8.270 nan 0.000 0.476 22 M N -1.602 117.834 119.600 -0.274 0.000 2.538 22 M HA 0.236 4.716 4.480 0.000 0.000 0.259 22 M C 1.881 178.094 176.300 -0.144 0.000 1.217 22 M CA 0.535 55.680 55.300 -0.259 0.000 1.131 22 M CB 0.183 32.584 32.600 -0.332 0.000 1.382 22 M HN 0.232 nan 8.290 nan 0.000 0.520 23 A N 0.953 123.704 122.820 -0.115 0.000 1.917 23 A HA -0.104 4.216 4.320 0.000 0.000 0.219 23 A C 1.603 179.148 177.584 -0.065 0.000 1.182 23 A CA 2.166 54.158 52.037 -0.075 0.000 0.633 23 A CB -1.019 17.944 19.000 -0.061 0.000 0.819 23 A HN 0.537 nan 8.150 nan 0.000 0.448 24 T N -3.927 110.584 114.554 -0.071 0.000 2.849 24 T HA 0.452 4.802 4.350 0.000 0.000 0.276 24 T C 0.817 175.483 174.700 -0.057 0.000 0.971 24 T CA 0.222 62.287 62.100 -0.058 0.000 0.949 24 T CB 1.329 70.164 68.868 -0.055 0.000 1.093 24 T HN 0.224 nan 8.240 nan 0.000 0.545 25 K N 0.560 120.933 120.400 -0.044 0.000 2.063 25 K HA 0.097 4.417 4.320 0.000 0.000 0.204 25 K C 1.988 178.565 176.600 -0.039 0.000 1.039 25 K CA 1.517 57.781 56.287 -0.039 0.000 0.957 25 K CB -0.797 31.686 32.500 -0.029 0.000 0.764 25 K HN 0.682 nan 8.250 nan 0.000 0.447 26 N N 0.213 118.892 118.700 -0.035 0.000 2.223 26 N HA -0.067 4.673 4.740 0.000 0.000 0.185 26 N C 1.800 177.288 175.510 -0.037 0.000 1.016 26 N CA 1.332 54.364 53.050 -0.030 0.000 0.863 26 N CB -0.558 37.914 38.487 -0.025 0.000 0.983 26 N HN 0.412 nan 8.380 nan 0.000 0.429 27 G N 0.715 109.485 108.800 -0.051 0.000 2.469 27 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 27 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 27 G C 1.665 176.518 174.900 -0.077 0.000 1.150 27 G CA 0.735 45.796 45.100 -0.065 0.000 0.763 27 G HN 0.232 nan 8.290 nan 0.000 0.561 28 R N -0.227 120.224 120.500 -0.082 0.000 2.090 28 R HA 0.046 4.386 4.340 0.000 0.000 0.228 28 R C 2.597 178.871 176.300 -0.042 0.000 1.110 28 R CA 1.264 57.315 56.100 -0.081 0.000 0.973 28 R CB -0.233 30.021 30.300 -0.075 0.000 0.869 28 R HN 0.496 nan 8.270 nan 0.000 0.440 29 Q N -0.105 119.675 119.800 -0.032 0.000 2.437 29 Q HA -0.085 4.255 4.340 0.000 0.000 0.210 29 Q C 1.273 177.266 176.000 -0.011 0.000 0.972 29 Q CA 0.854 56.647 55.803 -0.017 0.000 0.903 29 Q CB 0.374 29.102 28.738 -0.016 0.000 0.967 29 Q HN 0.226 nan 8.270 nan 0.000 0.486 30 V N 0.279 120.184 119.914 -0.015 0.000 2.341 30 V HA -0.193 3.927 4.120 0.000 0.000 0.240 30 V C 2.175 178.276 176.094 0.010 0.000 1.035 30 V CA 1.072 63.370 62.300 -0.003 0.000 1.033 30 V CB -0.373 31.446 31.823 -0.006 0.000 0.678 30 V HN 0.381 nan 8.190 nan 0.000 0.464 31 L N 0.488 121.715 121.223 0.007 0.000 2.081 31 L HA -0.233 4.107 4.340 0.000 0.000 0.212 31 L C 2.626 179.524 176.870 0.047 0.000 1.080 31 L CA 1.835 56.702 54.840 0.045 0.000 0.754 31 L CB -0.825 41.260 42.059 0.044 0.000 0.893 31 L HN 0.403 nan 8.230 nan 0.000 0.433 32 A N -0.285 122.550 122.820 0.026 0.000 1.968 32 A HA -0.172 4.148 4.320 0.000 0.000 0.217 32 A C 2.351 179.947 177.584 0.020 0.000 1.169 32 A CA 1.202 53.254 52.037 0.025 0.000 0.638 32 A CB -0.378 18.631 19.000 0.014 0.000 0.812 32 A HN 0.239 nan 8.150 nan 0.000 0.446 33 R N -0.135 120.374 120.500 0.015 0.000 2.091 33 R HA -0.084 4.256 4.340 0.000 0.000 0.238 33 R C 2.332 178.642 176.300 0.018 0.000 1.136 33 R CA 1.957 58.064 56.100 0.013 0.000 0.959 33 R CB -0.234 30.072 30.300 0.010 0.000 0.856 33 R HN 0.562 nan 8.270 nan 0.000 0.437 34 R N -1.084 119.431 120.500 0.025 0.000 2.075 34 R HA 0.063 4.403 4.340 0.000 0.000 0.226 34 R C 2.350 178.667 176.300 0.029 0.000 1.114 34 R CA 1.036 57.152 56.100 0.028 0.000 0.972 34 R CB -0.209 30.113 30.300 0.037 0.000 0.869 34 R HN 0.088 nan 8.270 nan 0.000 0.437 35 R N 0.518 121.040 120.500 0.036 0.000 2.154 35 R HA -0.178 4.162 4.340 0.000 0.000 0.248 35 R C 2.166 178.480 176.300 0.024 0.000 1.155 35 R CA 1.670 57.791 56.100 0.035 0.000 0.979 35 R CB -0.241 30.084 30.300 0.043 0.000 0.869 35 R HN 0.244 nan 8.270 nan 0.000 0.452 36 A N 0.763 123.595 122.820 0.020 0.000 1.840 36 A HA -0.166 4.154 4.320 0.000 0.000 0.214 36 A C 1.955 179.547 177.584 0.013 0.000 1.198 36 A CA 1.424 53.469 52.037 0.015 0.000 0.608 36 A CB -0.394 18.613 19.000 0.012 0.000 0.839 36 A HN 0.145 nan 8.150 nan 0.000 0.443 37 K N -0.631 119.776 120.400 0.013 0.000 2.228 37 K HA -0.110 4.210 4.320 0.000 0.000 0.205 37 K C 0.983 177.590 176.600 0.011 0.000 1.045 37 K CA 1.545 57.838 56.287 0.011 0.000 0.931 37 K CB -0.651 31.856 32.500 0.012 0.000 0.727 37 K HN 1.188 nan 8.250 nan 0.000 0.458 38 G N 0.015 108.823 108.800 0.013 0.000 2.142 38 G HA2 -0.288 3.672 3.960 0.000 0.000 0.225 38 G HA3 -0.288 3.672 3.960 0.000 0.000 0.225 38 G C -0.435 174.472 174.900 0.013 0.000 1.015 38 G CA 0.128 45.235 45.100 0.012 0.000 0.716 38 G HN 0.330 nan 8.290 nan 0.000 0.508 39 R N 0.185 120.695 120.500 0.016 0.000 2.583 39 R HA 0.484 4.824 4.340 0.000 0.000 0.274 39 R C 1.701 178.010 176.300 0.015 0.000 0.998 39 R CA 1.303 57.413 56.100 0.017 0.000 1.081 39 R CB 0.383 30.697 30.300 0.024 0.000 0.940 39 R HN 0.657 nan 8.270 nan 0.000 0.413 40 A N 4.906 127.733 122.820 0.011 0.000 1.832 40 A HA 0.025 4.345 4.320 0.000 0.000 0.214 40 A C 0.359 177.947 177.584 0.007 0.000 1.242 40 A CA 0.817 52.858 52.037 0.007 0.000 0.603 40 A CB -0.111 18.892 19.000 0.004 0.000 0.902 40 A HN 0.635 nan 8.150 nan 0.000 0.455 41 R N 1.153 121.658 120.500 0.009 0.000 2.893 41 R HA 0.199 4.539 4.340 0.000 0.000 0.243 41 R C 0.691 177.006 176.300 0.025 0.000 1.481 41 R CA -0.475 55.632 56.100 0.011 0.000 1.250 41 R CB 0.173 30.479 30.300 0.010 0.000 1.213 41 R HN 0.419 nan 8.270 nan 0.000 0.609 42 L N 1.243 122.484 121.223 0.031 0.000 2.059 42 L HA -0.261 4.079 4.340 0.000 0.000 0.242 42 L C 0.886 177.807 176.870 0.085 0.000 1.107 42 L CA 2.381 57.261 54.840 0.065 0.000 0.836 42 L CB -0.663 41.448 42.059 0.086 0.000 0.933 42 L HN 0.629 nan 8.230 nan 0.000 0.446 43 T N -4.562 110.057 114.554 0.108 0.000 3.109 43 T HA 0.434 4.784 4.350 0.000 0.000 0.311 43 T C -0.076 174.688 174.700 0.107 0.000 1.011 43 T CA -0.431 61.739 62.100 0.117 0.000 1.026 43 T CB 1.673 70.641 68.868 0.167 0.000 1.047 43 T HN 0.101 nan 8.240 nan 0.000 0.448 44 V N 3.087 123.045 119.914 0.075 0.000 5.493 44 V HA -0.306 3.814 4.120 0.000 0.000 0.157 44 V C 2.287 178.420 176.094 0.065 0.000 0.732 44 V CA 1.220 63.557 62.300 0.063 0.000 0.552 44 V CB -2.990 28.877 31.823 0.074 0.000 0.166 44 V HN 1.224 nan 8.190 nan 0.000 0.368 45 S N -0.306 115.419 115.700 0.041 0.000 2.434 45 S HA -0.238 4.232 4.470 0.000 0.000 0.240 45 S C 0.829 175.443 174.600 0.022 0.000 1.052 45 S CA 1.929 60.139 58.200 0.016 0.000 1.198 45 S CB 0.021 63.217 63.200 -0.008 0.000 1.124 45 S HN 0.863 nan 8.310 nan 0.000 0.426 46 K N 0.000 120.412 120.400 0.020 0.000 2.780 46 K HA 0.000 4.320 4.320 0.000 0.000 0.191 46 K CA 0.000 56.300 56.287 0.022 0.000 0.838 46 K CB 0.000 32.507 32.500 0.012 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543