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 3ofq_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 1.079 121.473 120.400 -0.010 0.000 2.110 2 K HA 0.682 5.002 4.320 0.000 0.000 0.263 2 K C 0.406 177.003 176.600 -0.005 0.000 0.975 2 K CA -0.341 55.939 56.287 -0.011 0.000 0.895 2 K CB 2.512 35.001 32.500 -0.018 0.000 1.060 2 K HN 0.637 nan 8.250 nan 0.000 0.448 3 V N -0.107 119.804 119.914 -0.005 0.000 6.065 3 V HA 0.477 4.597 4.120 0.000 0.000 0.162 3 V C 0.068 176.161 176.094 -0.002 0.000 1.533 3 V CA -0.480 61.819 62.300 -0.002 0.000 1.028 3 V CB -0.492 31.329 31.823 -0.002 0.000 1.556 3 V HN 0.961 nan 8.190 nan 0.000 0.361 4 R N -1.836 118.663 120.500 -0.002 0.000 0.926 4 R HA -0.067 4.273 4.340 0.000 0.000 0.433 4 R C 0.590 176.890 176.300 0.000 0.000 1.365 4 R CA 0.229 56.328 56.100 -0.002 0.000 1.133 4 R CB -1.413 28.886 30.300 -0.003 0.000 3.323 4 R HN 1.188 nan 8.270 nan 0.000 0.520 5 A N 1.848 124.668 122.820 0.000 0.000 1.824 5 A HA -0.085 4.235 4.320 0.000 0.000 0.215 5 A C 0.982 178.568 177.584 0.003 0.000 1.209 5 A CA 1.746 53.784 52.037 0.001 0.000 0.614 5 A CB -0.366 18.634 19.000 0.001 0.000 0.852 5 A HN 0.832 nan 8.150 nan 0.000 0.447 6 S N -1.012 114.690 115.700 0.003 0.000 2.544 6 S HA 0.238 4.708 4.470 0.000 0.000 0.290 6 S C 0.662 175.266 174.600 0.006 0.000 1.276 6 S CA 0.214 58.417 58.200 0.004 0.000 1.075 6 S CB 0.845 64.047 63.200 0.004 0.000 0.849 6 S HN 0.804 nan 8.310 nan 0.000 0.494 7 V N 5.583 125.502 119.914 0.008 0.000 3.149 7 V HA 0.360 4.480 4.120 0.000 0.000 0.217 7 V C 0.392 176.496 176.094 0.017 0.000 1.152 7 V CA 1.322 63.629 62.300 0.012 0.000 1.286 7 V CB -0.935 30.895 31.823 0.011 0.000 1.179 7 V HN 1.282 nan 8.190 nan 0.000 0.509 8 K N 0.586 120.996 120.400 0.016 0.000 0.820 8 K HA -0.227 4.093 4.320 0.000 0.000 0.789 8 K C -0.839 175.778 176.600 0.028 0.000 2.208 8 K CA 1.164 57.462 56.287 0.019 0.000 1.494 8 K CB -1.374 31.136 32.500 0.018 0.000 2.681 8 K HN 0.628 nan 8.250 nan 0.000 0.276 9 K N 0.522 120.938 120.400 0.027 0.000 2.098 9 K HA 0.492 4.812 4.320 0.000 0.000 0.258 9 K C 0.538 177.168 176.600 0.051 0.000 0.973 9 K CA -0.688 55.618 56.287 0.033 0.000 0.898 9 K CB 0.973 33.480 32.500 0.011 0.000 1.057 9 K HN 0.577 nan 8.250 nan 0.000 0.447 10 L N -0.370 120.904 121.223 0.085 0.000 2.515 10 L HA 0.285 4.625 4.340 0.000 0.000 0.223 10 L C 0.381 177.277 176.870 0.044 0.000 1.079 10 L CA -0.285 54.638 54.840 0.139 0.000 0.857 10 L CB 0.264 42.584 42.059 0.437 0.000 1.050 10 L HN 0.938 nan 8.230 nan 0.000 0.476 11 C N -1.939 117.329 119.300 -0.053 0.000 3.320 11 C HA 0.301 4.761 4.460 0.000 0.000 0.335 11 C C 1.522 176.467 174.990 -0.075 0.000 1.430 11 C CA -1.044 57.925 59.018 -0.081 0.000 1.271 11 C CB 1.528 29.179 27.740 -0.149 0.000 1.609 11 C HN 0.543 nan 8.230 nan 0.000 0.457 12 R N 1.137 121.603 120.500 -0.058 0.000 2.377 12 R HA -0.063 4.277 4.340 0.000 0.000 0.207 12 R C 0.834 177.106 176.300 -0.048 0.000 1.075 12 R CA 1.981 58.056 56.100 -0.042 0.000 1.035 12 R CB -0.683 29.599 30.300 -0.031 0.000 0.857 12 R HN 0.822 nan 8.270 nan 0.000 0.475 13 N N -0.134 118.522 118.700 -0.073 0.000 2.251 13 N HA 0.078 4.818 4.740 0.000 0.000 0.217 13 N C -0.504 174.970 175.510 -0.060 0.000 1.124 13 N CA -0.588 52.422 53.050 -0.067 0.000 0.843 13 N CB 0.392 38.830 38.487 -0.081 0.000 1.024 13 N HN 0.201 nan 8.380 nan 0.000 0.501 14 C N 0.065 119.334 119.300 -0.051 0.000 2.638 14 C HA 0.327 4.787 4.460 0.000 0.000 0.348 14 C C 1.616 176.598 174.990 -0.013 0.000 1.860 14 C CA -0.114 58.889 59.018 -0.026 0.000 1.955 14 C CB 1.647 29.380 27.740 -0.011 0.000 1.922 14 C HN 0.463 nan 8.230 nan 0.000 0.519 15 K N -0.808 119.591 120.400 -0.002 0.000 2.889 15 K HA 0.396 4.716 4.320 0.000 0.000 0.209 15 K C -0.107 176.495 176.600 0.003 0.000 1.651 15 K CA 0.116 56.403 56.287 -0.000 0.000 1.170 15 K CB -0.401 32.099 32.500 0.001 0.000 1.981 15 K HN 0.577 nan 8.250 nan 0.000 0.522 16 I N 2.480 123.054 120.570 0.007 0.000 8.033 16 I HA -0.173 3.997 4.170 0.000 0.000 0.126 16 I C -1.148 174.972 176.117 0.005 0.000 1.834 16 I CA 0.616 61.920 61.300 0.008 0.000 2.071 16 I CB -0.837 37.168 38.000 0.008 0.000 3.728 16 I HN 0.108 nan 8.210 nan 0.000 0.180 17 V N 3.204 123.121 119.914 0.005 0.000 2.638 17 V HA 0.446 4.566 4.120 0.000 0.000 0.306 17 V C 0.264 176.360 176.094 0.004 0.000 1.052 17 V CA -1.195 61.107 62.300 0.004 0.000 0.885 17 V CB 1.861 33.686 31.823 0.003 0.000 0.999 17 V HN 0.511 nan 8.190 nan 0.000 0.424 18 K N 3.042 123.444 120.400 0.003 0.000 2.395 18 K HA 0.166 4.486 4.320 0.000 0.000 0.283 18 K C 0.356 176.958 176.600 0.003 0.000 1.068 18 K CA 0.169 56.458 56.287 0.003 0.000 1.039 18 K CB 0.204 32.705 32.500 0.003 0.000 0.924 18 K HN 0.703 nan 8.250 nan 0.000 0.468 19 R N 4.125 124.627 120.500 0.003 0.000 3.335 19 R HA 0.042 4.382 4.340 0.000 0.000 0.337 19 R C -0.731 175.571 176.300 0.003 0.000 1.283 19 R CA 0.024 56.126 56.100 0.003 0.000 1.246 19 R CB 0.045 30.347 30.300 0.004 0.000 1.464 19 R HN 0.865 nan 8.270 nan 0.000 0.607 20 D N -2.240 118.162 120.400 0.002 0.000 4.411 20 D HA -0.125 4.515 4.640 0.000 0.000 0.197 20 D C 0.699 177.000 176.300 0.002 0.000 0.590 20 D CA 0.992 54.993 54.000 0.002 0.000 1.512 20 D CB -1.066 39.735 40.800 0.002 0.000 1.072 20 D HN 0.373 nan 8.370 nan 0.000 0.598 21 G N 0.364 109.165 108.800 0.002 0.000 2.797 21 G HA2 0.372 4.332 3.960 0.000 0.000 0.209 21 G HA3 0.372 4.332 3.960 0.000 0.000 0.209 21 G C 0.295 175.196 174.900 0.002 0.000 1.080 21 G CA 0.738 45.839 45.100 0.002 0.000 0.897 21 G HN 0.549 nan 8.290 nan 0.000 0.641 22 V N 0.973 120.889 119.914 0.003 0.000 2.339 22 V HA 0.498 4.618 4.120 0.000 0.000 0.261 22 V C 0.326 176.422 176.094 0.004 0.000 1.058 22 V CA -1.246 61.056 62.300 0.003 0.000 0.897 22 V CB 0.264 32.088 31.823 0.003 0.000 1.052 22 V HN 0.200 nan 8.190 nan 0.000 0.480 23 I N 5.666 126.239 120.570 0.004 0.000 2.948 23 I HA 0.070 4.240 4.170 0.000 0.000 0.284 23 I C 1.035 177.156 176.117 0.006 0.000 1.181 23 I CA 0.789 62.092 61.300 0.005 0.000 1.372 23 I CB -0.422 37.581 38.000 0.005 0.000 1.443 23 I HN 0.645 nan 8.210 nan 0.000 0.554 24 R N 4.843 125.347 120.500 0.007 0.000 2.643 24 R HA 0.774 5.114 4.340 0.000 0.000 0.272 24 R C -0.976 175.330 176.300 0.011 0.000 0.995 24 R CA -0.931 55.174 56.100 0.009 0.000 1.032 24 R CB 2.155 32.459 30.300 0.008 0.000 1.126 24 R HN 0.293 nan 8.270 nan 0.000 0.505 25 V N 3.718 123.641 119.914 0.015 0.000 2.482 25 V HA 0.326 4.446 4.120 0.000 0.000 0.295 25 V C -0.366 175.742 176.094 0.023 0.000 1.026 25 V CA -0.778 61.533 62.300 0.019 0.000 0.856 25 V CB 1.552 33.391 31.823 0.026 0.000 1.001 25 V HN 0.556 nan 8.190 nan 0.000 0.424 26 I N 3.180 123.761 120.570 0.019 0.000 2.488 26 I HA 0.456 4.626 4.170 0.000 0.000 0.299 26 I C 0.148 176.278 176.117 0.021 0.000 0.984 26 I CA -0.256 61.055 61.300 0.019 0.000 1.250 26 I CB 1.586 39.593 38.000 0.012 0.000 1.389 26 I HN 0.678 nan 8.210 nan 0.000 0.488 27 C N 4.228 123.544 119.300 0.028 0.000 2.408 27 C HA 0.504 4.964 4.460 0.000 0.000 0.321 27 C C 1.214 176.210 174.990 0.010 0.000 1.245 27 C CA -0.265 58.766 59.018 0.022 0.000 1.523 27 C CB 0.973 28.752 27.740 0.066 0.000 2.178 27 C HN 0.938 nan 8.230 nan 0.000 0.488 28 S N 3.137 118.831 115.700 -0.009 0.000 2.539 28 S HA 0.272 4.742 4.470 0.000 0.000 0.221 28 S C 0.961 175.553 174.600 -0.013 0.000 0.987 28 S CA 0.484 58.679 58.200 -0.008 0.000 0.929 28 S CB 0.355 63.549 63.200 -0.011 0.000 0.832 28 S HN 0.989 nan 8.310 nan 0.000 0.492 29 A N 1.736 124.540 122.820 -0.028 0.000 1.941 29 A HA 0.411 4.731 4.320 0.000 0.000 0.214 29 A C 0.861 178.450 177.584 0.007 0.000 1.368 29 A CA 0.337 52.356 52.037 -0.031 0.000 0.651 29 A CB 0.065 19.014 19.000 -0.085 0.000 1.064 29 A HN 0.367 nan 8.150 nan 0.000 0.492 30 E N -0.754 119.471 120.200 0.042 0.000 2.221 30 E HA 0.372 4.722 4.350 0.000 0.000 0.268 30 E C -2.219 174.458 176.600 0.129 0.000 0.933 30 E CA -1.894 54.582 56.400 0.126 0.000 0.809 30 E CB 1.545 31.416 29.700 0.285 0.000 1.190 30 E HN 0.032 nan 8.360 nan 0.000 0.406 31 P HA 0.091 nan 4.420 nan 0.000 0.241 31 P C 0.782 178.113 177.300 0.052 0.000 1.191 31 P CA 0.666 63.801 63.100 0.059 0.000 0.771 31 P CB 0.399 32.118 31.700 0.032 0.000 0.929 32 K N -1.041 119.392 120.400 0.055 0.000 2.288 32 K HA -0.058 4.262 4.320 0.000 0.000 0.201 32 K C 1.441 177.958 176.600 -0.139 0.000 1.048 32 K CA 0.809 57.059 56.287 -0.062 0.000 0.956 32 K CB -0.173 32.243 32.500 -0.140 0.000 0.746 32 K HN 0.428 nan 8.250 nan 0.000 0.461 33 H N 0.227 119.297 119.070 -0.000 0.000 2.553 33 H HA 0.040 4.596 4.556 -0.000 0.000 0.265 33 H C 0.410 175.738 175.328 -0.000 0.000 0.964 33 H CA 0.100 56.148 56.048 -0.000 0.000 1.156 33 H CB 0.395 30.157 29.762 -0.000 0.000 1.411 33 H HN 0.035 nan 8.280 nan 0.000 0.558 34 K N 2.811 123.268 120.400 0.096 0.000 2.447 34 K HA -0.009 4.311 4.320 0.000 0.000 0.281 34 K C -0.338 176.279 176.600 0.029 0.000 1.031 34 K CA 0.085 56.404 56.287 0.053 0.000 1.019 34 K CB 0.365 32.888 32.500 0.037 0.000 0.918 34 K HN 0.325 nan 8.250 nan 0.000 0.476 35 Q N 4.051 123.867 119.800 0.026 0.000 2.315 35 Q HA 0.354 4.694 4.340 0.000 0.000 0.273 35 Q C -1.281 174.726 176.000 0.012 0.000 1.053 35 Q CA -1.157 54.654 55.803 0.014 0.000 0.817 35 Q CB 2.065 30.811 28.738 0.014 0.000 1.326 35 Q HN 0.548 nan 8.270 nan 0.000 0.423 36 R N 1.556 122.060 120.500 0.007 0.000 2.720 36 R HA 0.362 4.702 4.340 0.000 0.000 0.272 36 R C -1.130 175.173 176.300 0.005 0.000 0.991 36 R CA -0.128 55.975 56.100 0.006 0.000 1.010 36 R CB 1.450 31.753 30.300 0.004 0.000 1.141 36 R HN 0.913 nan 8.270 nan 0.000 0.494 37 Q N 0.334 120.137 119.800 0.004 0.000 3.224 37 Q HA -0.130 4.210 4.340 0.000 0.000 0.027 37 Q C -1.495 174.507 176.000 0.004 0.000 1.704 37 Q CA 0.778 56.584 55.803 0.003 0.000 0.244 37 Q CB -0.680 28.060 28.738 0.002 0.000 0.584 37 Q HN 1.055 nan 8.270 nan 0.000 0.322 38 G N 0.000 108.802 108.800 0.004 0.000 0.000 38 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 38 G CA 0.000 45.102 45.100 0.004 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000