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 3ofd_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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 1.246 121.650 120.400 0.005 0.000 2.316 2 K HA 0.693 5.013 4.320 0.000 0.000 0.251 2 K C 0.139 176.739 176.600 -0.000 0.000 0.934 2 K CA -0.369 55.917 56.287 -0.000 0.000 0.802 2 K CB 3.001 35.497 32.500 -0.007 0.000 1.171 2 K HN 0.672 nan 8.250 nan 0.000 0.426 3 V N 0.328 120.241 119.914 -0.001 0.000 6.138 3 V HA 0.488 4.608 4.120 0.000 0.000 0.265 3 V C 0.274 176.366 176.094 -0.003 0.000 1.524 3 V CA -0.419 61.881 62.300 -0.001 0.000 0.637 3 V CB -0.518 31.305 31.823 -0.001 0.000 1.405 3 V HN 0.964 nan 8.190 nan 0.000 0.360 4 R N -2.235 118.263 120.500 -0.004 0.000 4.133 4 R HA -0.059 4.281 4.340 0.000 0.000 0.372 4 R C 0.510 176.808 176.300 -0.004 0.000 0.292 4 R CA 0.164 56.261 56.100 -0.005 0.000 1.200 4 R CB -1.565 28.730 30.300 -0.008 0.000 1.259 4 R HN 1.111 nan 8.270 nan 0.000 0.452 5 A N 1.362 124.180 122.820 -0.004 0.000 1.819 5 A HA -0.015 4.305 4.320 0.000 0.000 0.215 5 A C 0.897 178.479 177.584 -0.004 0.000 1.226 5 A CA 1.531 53.566 52.037 -0.004 0.000 0.608 5 A CB -0.457 18.541 19.000 -0.003 0.000 0.877 5 A HN 0.826 nan 8.150 nan 0.000 0.452 6 S N -1.178 114.519 115.700 -0.006 0.000 2.642 6 S HA 0.152 4.622 4.470 0.000 0.000 0.308 6 S C 0.639 175.235 174.600 -0.007 0.000 1.255 6 S CA 0.424 58.620 58.200 -0.007 0.000 1.057 6 S CB 0.671 63.865 63.200 -0.009 0.000 0.785 6 S HN 0.881 nan 8.310 nan 0.000 0.500 7 V N 5.565 125.476 119.914 -0.005 0.000 3.430 7 V HA 0.342 4.462 4.120 0.000 0.000 0.211 7 V C 0.354 176.446 176.094 -0.004 0.000 1.173 7 V CA 1.109 63.407 62.300 -0.004 0.000 1.310 7 V CB -0.788 31.035 31.823 0.001 0.000 1.361 7 V HN 1.270 nan 8.190 nan 0.000 0.512 8 K N 1.108 121.508 120.400 0.000 0.000 1.540 8 K HA -0.252 4.068 4.320 0.000 0.000 0.692 8 K C -0.721 175.884 176.600 0.008 0.000 1.812 8 K CA 1.336 57.625 56.287 0.002 0.000 1.347 8 K CB -1.142 31.357 32.500 -0.002 0.000 2.262 8 K HN 0.599 nan 8.250 nan 0.000 0.565 9 K N 0.687 121.095 120.400 0.015 0.000 2.098 9 K HA 0.438 4.758 4.320 0.000 0.000 0.261 9 K C 0.582 177.197 176.600 0.025 0.000 0.987 9 K CA -0.568 55.739 56.287 0.032 0.000 0.916 9 K CB 0.887 33.409 32.500 0.038 0.000 1.039 9 K HN 0.580 nan 8.250 nan 0.000 0.455 10 L N -0.326 120.929 121.223 0.053 0.000 2.609 10 L HA 0.299 4.639 4.340 0.000 0.000 0.230 10 L C 0.384 177.317 176.870 0.106 0.000 1.087 10 L CA -0.422 54.424 54.840 0.011 0.000 0.874 10 L CB 0.297 42.227 42.059 -0.215 0.000 1.114 10 L HN 0.932 nan 8.230 nan 0.000 0.488 11 C N -1.478 117.918 119.300 0.159 0.000 3.320 11 C HA 0.311 4.771 4.460 0.000 0.000 0.335 11 C C 1.556 176.586 174.990 0.065 0.000 1.430 11 C CA -0.955 58.131 59.018 0.113 0.000 1.271 11 C CB 1.566 29.390 27.740 0.141 0.000 1.609 11 C HN 0.540 nan 8.230 nan 0.000 0.457 12 R N 1.169 121.691 120.500 0.036 0.000 2.341 12 R HA -0.035 4.305 4.340 0.000 0.000 0.213 12 R C 0.883 177.189 176.300 0.011 0.000 1.082 12 R CA 1.916 58.028 56.100 0.020 0.000 1.017 12 R CB -0.675 29.632 30.300 0.012 0.000 0.860 12 R HN 0.819 nan 8.270 nan 0.000 0.473 13 N N 0.051 118.754 118.700 0.004 0.000 2.235 13 N HA 0.089 4.829 4.740 0.000 0.000 0.209 13 N C -0.608 174.899 175.510 -0.006 0.000 1.122 13 N CA -0.611 52.430 53.050 -0.014 0.000 0.845 13 N CB 0.413 38.872 38.487 -0.046 0.000 1.004 13 N HN 0.202 nan 8.380 nan 0.000 0.499 14 C N 0.118 119.431 119.300 0.022 0.000 2.396 14 C HA 0.309 4.769 4.460 0.000 0.000 0.359 14 C C 1.569 176.572 174.990 0.021 0.000 1.307 14 C CA -0.375 58.664 59.018 0.034 0.000 2.392 14 C CB 1.765 29.544 27.740 0.064 0.000 2.245 14 C HN 0.432 nan 8.230 nan 0.000 0.615 15 K N -0.110 120.302 120.400 0.021 0.000 2.431 15 K HA 0.433 4.753 4.320 0.000 0.000 0.213 15 K C -0.066 176.542 176.600 0.014 0.000 1.258 15 K CA 0.219 56.514 56.287 0.014 0.000 0.845 15 K CB -0.219 32.287 32.500 0.010 0.000 1.498 15 K HN 0.655 nan 8.250 nan 0.000 0.451 16 I N 1.965 122.544 120.570 0.015 0.000 8.342 16 I HA -0.185 3.985 4.170 0.000 0.000 0.126 16 I C -1.345 174.777 176.117 0.009 0.000 1.849 16 I CA 0.547 61.854 61.300 0.012 0.000 2.049 16 I CB -0.649 37.358 38.000 0.012 0.000 3.803 16 I HN 0.119 nan 8.210 nan 0.000 0.173 17 V N 3.470 123.388 119.914 0.008 0.000 2.777 17 V HA 0.414 4.534 4.120 0.000 0.000 0.306 17 V C 0.063 176.160 176.094 0.005 0.000 1.112 17 V CA -1.206 61.098 62.300 0.006 0.000 0.917 17 V CB 1.833 33.660 31.823 0.005 0.000 1.018 17 V HN 0.628 nan 8.190 nan 0.000 0.426 18 K N 2.890 123.293 120.400 0.004 0.000 2.366 18 K HA 0.169 4.489 4.320 0.000 0.000 0.279 18 K C 0.253 176.855 176.600 0.003 0.000 1.098 18 K CA 0.148 56.437 56.287 0.004 0.000 1.087 18 K CB 0.207 32.708 32.500 0.003 0.000 0.901 18 K HN 0.689 nan 8.250 nan 0.000 0.463 19 R N 4.455 124.957 120.500 0.004 0.000 3.463 19 R HA 0.037 4.377 4.340 0.000 0.000 0.303 19 R C -0.701 175.601 176.300 0.003 0.000 1.370 19 R CA -0.002 56.100 56.100 0.003 0.000 1.524 19 R CB 0.005 30.307 30.300 0.004 0.000 1.389 19 R HN 0.888 nan 8.270 nan 0.000 0.640 20 D N -1.049 119.352 120.400 0.002 0.000 3.807 20 D HA -0.141 4.499 4.640 0.000 0.000 0.210 20 D C 0.744 177.045 176.300 0.002 0.000 0.733 20 D CA 1.274 55.275 54.000 0.002 0.000 1.995 20 D CB -1.138 39.663 40.800 0.002 0.000 1.188 20 D HN 0.486 nan 8.370 nan 0.000 0.560 21 G N 0.243 109.044 108.800 0.002 0.000 2.529 21 G HA2 0.342 4.302 3.960 0.000 0.000 0.174 21 G HA3 0.342 4.302 3.960 0.000 0.000 0.174 21 G C 0.212 175.113 174.900 0.002 0.000 1.373 21 G CA 0.694 45.795 45.100 0.002 0.000 0.820 21 G HN 0.644 nan 8.290 nan 0.000 0.962 22 V N 1.257 121.172 119.914 0.002 0.000 2.387 22 V HA 0.493 4.613 4.120 0.000 0.000 0.260 22 V C 0.366 176.461 176.094 0.003 0.000 1.054 22 V CA -0.930 61.371 62.300 0.002 0.000 0.967 22 V CB 0.276 32.101 31.823 0.003 0.000 1.036 22 V HN 0.211 nan 8.190 nan 0.000 0.481 23 I N 6.082 126.654 120.570 0.003 0.000 2.573 23 I HA 0.178 4.348 4.170 0.000 0.000 0.295 23 I C 1.033 177.153 176.117 0.005 0.000 1.141 23 I CA 0.500 61.803 61.300 0.004 0.000 1.364 23 I CB -0.414 37.588 38.000 0.003 0.000 1.447 23 I HN 0.666 nan 8.210 nan 0.000 0.571 24 R N 4.467 124.971 120.500 0.006 0.000 2.549 24 R HA 0.732 5.072 4.340 0.000 0.000 0.267 24 R C -0.798 175.509 176.300 0.011 0.000 1.045 24 R CA -0.869 55.236 56.100 0.008 0.000 1.115 24 R CB 1.640 31.945 30.300 0.008 0.000 1.121 24 R HN 0.259 nan 8.270 nan 0.000 0.543 25 V N 3.005 122.928 119.914 0.016 0.000 2.540 25 V HA 0.395 4.515 4.120 0.000 0.000 0.302 25 V C -0.376 175.733 176.094 0.025 0.000 1.035 25 V CA -0.811 61.502 62.300 0.022 0.000 0.873 25 V CB 1.844 33.684 31.823 0.029 0.000 0.992 25 V HN 0.525 nan 8.190 nan 0.000 0.428 26 I N 3.336 123.919 120.570 0.022 0.000 2.404 26 I HA 0.443 4.613 4.170 0.000 0.000 0.293 26 I C -0.152 175.977 176.117 0.020 0.000 0.992 26 I CA -0.308 61.004 61.300 0.019 0.000 1.149 26 I CB 1.499 39.506 38.000 0.010 0.000 1.315 26 I HN 0.690 nan 8.210 nan 0.000 0.446 27 C N 5.026 124.337 119.300 0.017 0.000 2.408 27 C HA 0.509 4.969 4.460 0.000 0.000 0.321 27 C C 1.390 176.362 174.990 -0.030 0.000 1.245 27 C CA -0.217 58.798 59.018 -0.004 0.000 1.523 27 C CB 0.873 28.619 27.740 0.010 0.000 2.178 27 C HN 0.955 nan 8.230 nan 0.000 0.488 28 S N 3.559 119.232 115.700 -0.044 0.000 2.511 28 S HA 0.182 4.652 4.470 0.000 0.000 0.214 28 S C 1.333 175.895 174.600 -0.063 0.000 0.997 28 S CA 0.569 58.744 58.200 -0.042 0.000 0.908 28 S CB 0.150 63.333 63.200 -0.029 0.000 0.803 28 S HN 0.994 nan 8.310 nan 0.000 0.504 29 A N 1.808 124.565 122.820 -0.105 0.000 1.844 29 A HA 0.286 4.606 4.320 0.000 0.000 0.212 29 A C 1.028 178.525 177.584 -0.145 0.000 1.221 29 A CA 0.589 52.548 52.037 -0.129 0.000 0.607 29 A CB -0.084 18.812 19.000 -0.173 0.000 0.878 29 A HN 0.384 nan 8.150 nan 0.000 0.451 30 E N -1.096 118.960 120.200 -0.240 0.000 2.227 30 E HA 0.374 4.724 4.350 0.000 0.000 0.268 30 E C -2.212 174.346 176.600 -0.069 0.000 0.907 30 E CA -1.947 54.355 56.400 -0.164 0.000 0.786 30 E CB 1.571 31.138 29.700 -0.221 0.000 1.191 30 E HN 0.031 nan 8.360 nan 0.000 0.411 31 P HA 0.081 nan 4.420 nan 0.000 0.236 31 P C 0.813 178.155 177.300 0.069 0.000 1.177 31 P CA 0.713 63.829 63.100 0.026 0.000 0.773 31 P CB 0.484 32.194 31.700 0.017 0.000 0.878 32 K N -0.806 119.669 120.400 0.126 0.000 2.097 32 K HA -0.106 4.214 4.320 0.000 0.000 0.205 32 K C 1.884 178.585 176.600 0.169 0.000 1.050 32 K CA 1.029 57.405 56.287 0.148 0.000 0.938 32 K CB -0.501 32.102 32.500 0.173 0.000 0.718 32 K HN 0.425 nan 8.250 nan 0.000 0.442 33 H N 0.806 119.876 119.070 -0.000 0.000 2.521 33 H HA -0.044 4.512 4.556 -0.000 0.000 0.286 33 H C 0.732 176.060 175.328 -0.000 0.000 1.034 33 H CA 0.213 56.261 56.048 -0.000 0.000 1.278 33 H CB 0.119 29.881 29.762 -0.000 0.000 1.386 33 H HN 0.080 nan 8.280 nan 0.000 0.567 34 K N 2.324 122.794 120.400 0.116 0.000 2.451 34 K HA -0.026 4.294 4.320 0.000 0.000 0.280 34 K C -0.416 176.207 176.600 0.039 0.000 1.020 34 K CA 0.161 56.484 56.287 0.061 0.000 1.008 34 K CB 0.369 32.895 32.500 0.042 0.000 0.917 34 K HN 0.335 nan 8.250 nan 0.000 0.478 35 Q N 3.617 123.433 119.800 0.027 0.000 2.353 35 Q HA 0.350 4.690 4.340 0.000 0.000 0.275 35 Q C -1.328 174.678 176.000 0.011 0.000 1.029 35 Q CA -1.172 54.640 55.803 0.014 0.000 0.848 35 Q CB 1.876 30.618 28.738 0.006 0.000 1.390 35 Q HN 0.550 nan 8.270 nan 0.000 0.401 36 R N 1.270 121.775 120.500 0.007 0.000 2.856 36 R HA 0.408 4.748 4.340 0.000 0.000 0.258 36 R C -1.073 175.228 176.300 0.003 0.000 1.066 36 R CA -0.137 55.966 56.100 0.006 0.000 1.045 36 R CB 1.561 31.864 30.300 0.005 0.000 1.178 36 R HN 0.907 nan 8.270 nan 0.000 0.499 37 Q N -0.005 119.796 119.800 0.003 0.000 3.243 37 Q HA -0.156 4.184 4.340 0.000 0.000 0.024 37 Q C -1.026 174.975 176.000 0.001 0.000 1.715 37 Q CA 0.953 56.757 55.803 0.002 0.000 0.236 37 Q CB -0.627 28.111 28.738 0.001 0.000 0.647 37 Q HN 1.098 nan 8.270 nan 0.000 0.322 38 G N 0.000 108.800 108.800 0.001 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 45.100 45.100 0.000 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000