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 2qbk_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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 2.452 122.863 120.400 0.019 0.000 2.518 2 K HA 0.202 4.522 4.320 0.000 0.000 0.276 2 K C 0.357 176.965 176.600 0.013 0.000 0.974 2 K CA 0.546 56.843 56.287 0.016 0.000 0.986 2 K CB 0.925 33.436 32.500 0.019 0.000 0.901 2 K HN 0.584 nan 8.250 nan 0.000 0.497 3 V N 0.780 120.699 119.914 0.009 0.000 2.721 3 V HA 0.207 4.327 4.120 0.000 0.000 0.236 3 V C 0.870 176.968 176.094 0.006 0.000 1.116 3 V CA -0.052 62.252 62.300 0.007 0.000 1.148 3 V CB -0.865 30.961 31.823 0.006 0.000 0.886 3 V HN 1.042 nan 8.190 nan 0.000 0.490 4 R N 0.180 120.683 120.500 0.004 0.000 3.465 4 R HA -0.259 4.081 4.340 0.000 0.000 0.615 4 R C 0.861 177.162 176.300 0.002 0.000 0.241 4 R CA 1.173 57.275 56.100 0.003 0.000 1.893 4 R CB -1.425 28.876 30.300 0.002 0.000 0.874 4 R HN 0.835 nan 8.270 nan 0.000 0.619 5 A N -0.600 122.221 122.820 0.000 0.000 2.427 5 A HA 0.235 4.555 4.320 0.000 0.000 0.225 5 A C 0.231 177.814 177.584 -0.001 0.000 1.257 5 A CA 0.344 52.381 52.037 -0.000 0.000 0.985 5 A CB 0.824 19.824 19.000 -0.000 0.000 1.136 5 A HN 0.322 nan 8.150 nan 0.000 0.538 6 S N 0.205 115.904 115.700 -0.002 0.000 2.256 6 S HA 0.235 4.705 4.470 0.000 0.000 0.210 6 S C 1.129 175.726 174.600 -0.005 0.000 1.329 6 S CA 0.286 58.483 58.200 -0.004 0.000 1.267 6 S CB 0.333 63.530 63.200 -0.006 0.000 1.086 6 S HN 0.529 nan 8.310 nan 0.000 0.468 7 V N 2.336 122.248 119.914 -0.003 0.000 2.232 7 V HA -0.185 3.935 4.120 0.000 0.000 0.251 7 V C 0.733 176.822 176.094 -0.008 0.000 1.048 7 V CA 2.647 64.946 62.300 -0.002 0.000 1.029 7 V CB -0.585 31.239 31.823 0.002 0.000 0.658 7 V HN 0.905 nan 8.190 nan 0.000 0.464 8 K N -1.006 119.388 120.400 -0.009 0.000 7.163 8 K HA -0.215 4.105 4.320 0.000 0.000 0.574 8 K C -0.099 176.487 176.600 -0.023 0.000 2.584 8 K CA 0.850 57.127 56.287 -0.015 0.000 2.032 8 K CB -0.232 32.257 32.500 -0.020 0.000 2.177 8 K HN 0.893 nan 8.250 nan 0.000 0.203 9 K N 3.064 123.449 120.400 -0.026 0.000 2.244 9 K HA 0.285 4.605 4.320 0.000 0.000 0.242 9 K C 1.019 177.568 176.600 -0.085 0.000 1.082 9 K CA 0.512 56.778 56.287 -0.036 0.000 0.841 9 K CB 0.045 32.530 32.500 -0.025 0.000 1.129 9 K HN 0.552 nan 8.250 nan 0.000 0.516 10 L N -2.181 118.959 121.223 -0.139 0.000 3.485 10 L HA 0.188 4.528 4.340 0.000 0.000 0.175 10 L C 1.245 177.979 176.870 -0.227 0.000 1.195 10 L CA 0.053 54.730 54.840 -0.271 0.000 0.874 10 L CB -0.086 41.598 42.059 -0.624 0.000 1.680 10 L HN 0.896 nan 8.230 nan 0.000 0.599 11 C N 0.316 119.469 119.300 -0.246 0.000 1.719 11 C HA 0.246 4.706 4.460 0.000 0.000 0.292 11 C C 2.062 177.058 174.990 0.011 0.000 3.002 11 C CA 0.292 59.286 59.018 -0.039 0.000 1.822 11 C CB 0.128 27.972 27.740 0.173 0.000 2.192 11 C HN 0.687 nan 8.230 nan 0.000 0.323 12 R N 0.545 121.073 120.500 0.047 0.000 2.206 12 R HA 0.187 4.527 4.340 0.000 0.000 0.198 12 R C 1.075 177.400 176.300 0.043 0.000 0.986 12 R CA 1.071 57.191 56.100 0.033 0.000 1.029 12 R CB -0.821 29.495 30.300 0.027 0.000 0.966 12 R HN 0.756 nan 8.270 nan 0.000 0.487 13 N N 0.453 119.195 118.700 0.069 0.000 2.413 13 N HA 0.099 4.839 4.740 0.000 0.000 0.207 13 N C -0.837 174.717 175.510 0.073 0.000 1.206 13 N CA -0.465 52.622 53.050 0.061 0.000 0.832 13 N CB 0.336 38.855 38.487 0.054 0.000 1.037 13 N HN 0.197 nan 8.380 nan 0.000 0.467 14 C N 0.675 120.016 119.300 0.068 0.000 2.273 14 C HA 0.282 4.742 4.460 0.000 0.000 0.328 14 C C 1.469 176.477 174.990 0.030 0.000 1.275 14 C CA -0.696 58.357 59.018 0.058 0.000 1.704 14 C CB 1.036 28.800 27.740 0.039 0.000 2.326 14 C HN 0.396 nan 8.230 nan 0.000 0.517 15 K N 2.239 122.655 120.400 0.027 0.000 2.214 15 K HA 0.451 4.771 4.320 0.000 0.000 0.210 15 K C 0.050 176.657 176.600 0.013 0.000 1.036 15 K CA 0.631 56.928 56.287 0.017 0.000 0.958 15 K CB -0.020 32.490 32.500 0.016 0.000 0.973 15 K HN 0.713 nan 8.250 nan 0.000 0.466 16 I N 0.788 121.367 120.570 0.014 0.000 6.113 16 I HA -0.162 4.008 4.170 0.000 0.000 0.129 16 I C -0.558 175.564 176.117 0.009 0.000 1.821 16 I CA -0.371 60.936 61.300 0.011 0.000 2.037 16 I CB -0.921 37.083 38.000 0.007 0.000 3.439 16 I HN -0.088 nan 8.210 nan 0.000 0.169 17 V N 4.582 124.502 119.914 0.009 0.000 3.882 17 V HA 0.468 4.588 4.120 0.000 0.000 0.271 17 V C 0.879 176.977 176.094 0.006 0.000 1.026 17 V CA -0.218 62.086 62.300 0.007 0.000 0.841 17 V CB 1.512 33.340 31.823 0.008 0.000 1.206 17 V HN 0.726 nan 8.190 nan 0.000 0.404 18 K N -0.175 120.228 120.400 0.005 0.000 3.506 18 K HA 0.231 4.551 4.320 0.000 0.000 0.154 18 K C -0.445 176.157 176.600 0.004 0.000 0.966 18 K CA -0.353 55.937 56.287 0.004 0.000 0.896 18 K CB 0.285 32.787 32.500 0.003 0.000 0.679 18 K HN 0.623 nan 8.250 nan 0.000 0.422 19 R N 0.764 121.266 120.500 0.004 0.000 2.594 19 R HA 0.128 4.468 4.340 0.000 0.000 0.272 19 R C 0.114 176.415 176.300 0.003 0.000 1.074 19 R CA -0.043 56.059 56.100 0.003 0.000 1.105 19 R CB 0.265 30.567 30.300 0.003 0.000 1.008 19 R HN 0.250 nan 8.270 nan 0.000 0.472 20 D N 0.377 120.778 120.400 0.002 0.000 2.921 20 D HA -0.203 4.437 4.640 0.000 0.000 0.202 20 D C 0.692 176.993 176.300 0.002 0.000 1.082 20 D CA 2.217 56.219 54.000 0.002 0.000 1.014 20 D CB -0.691 40.110 40.800 0.002 0.000 1.120 20 D HN 1.040 nan 8.370 nan 0.000 0.416 21 G N -0.914 107.888 108.800 0.002 0.000 2.167 21 G HA2 -0.173 3.787 3.960 0.000 0.000 0.194 21 G HA3 -0.173 3.787 3.960 0.000 0.000 0.194 21 G C -0.009 174.893 174.900 0.002 0.000 1.027 21 G CA 0.127 45.228 45.100 0.002 0.000 0.717 21 G HN 0.604 nan 8.290 nan 0.000 0.501 22 V N 1.851 121.767 119.914 0.003 0.000 2.326 22 V HA 0.385 4.505 4.120 0.000 0.000 0.281 22 V C 1.127 177.224 176.094 0.004 0.000 1.015 22 V CA -0.850 61.452 62.300 0.003 0.000 0.823 22 V CB 1.392 33.218 31.823 0.004 0.000 1.009 22 V HN 0.353 nan 8.190 nan 0.000 0.436 23 I N 5.916 126.489 120.570 0.004 0.000 2.933 23 I HA 0.008 4.178 4.170 0.000 0.000 0.301 23 I C 1.028 177.148 176.117 0.005 0.000 1.163 23 I CA 0.653 61.955 61.300 0.004 0.000 1.629 23 I CB -0.446 37.555 38.000 0.003 0.000 1.530 23 I HN 0.613 nan 8.210 nan 0.000 0.755 24 R N 3.891 124.395 120.500 0.007 0.000 2.719 24 R HA 0.782 5.122 4.340 0.000 0.000 0.233 24 R C -0.824 175.483 176.300 0.013 0.000 1.257 24 R CA -0.839 55.267 56.100 0.010 0.000 1.109 24 R CB 1.512 31.819 30.300 0.011 0.000 1.447 24 R HN 0.203 nan 8.270 nan 0.000 0.537 25 V N 1.789 121.714 119.914 0.019 0.000 2.760 25 V HA 0.466 4.586 4.120 0.000 0.000 0.309 25 V C -1.185 174.931 176.094 0.037 0.000 1.077 25 V CA -0.668 61.648 62.300 0.026 0.000 0.910 25 V CB 2.112 33.952 31.823 0.028 0.000 1.008 25 V HN 0.456 nan 8.190 nan 0.000 0.424 26 I N 3.746 124.340 120.570 0.040 0.000 2.619 26 I HA 0.454 4.624 4.170 0.000 0.000 0.292 26 I C -0.528 175.622 176.117 0.055 0.000 1.100 26 I CA -0.431 60.892 61.300 0.040 0.000 1.043 26 I CB 1.636 39.649 38.000 0.022 0.000 1.239 26 I HN 0.705 nan 8.210 nan 0.000 0.420 27 C N 4.736 124.066 119.300 0.051 0.000 2.364 27 C HA 0.489 4.949 4.460 0.000 0.000 0.324 27 C C 1.240 176.221 174.990 -0.015 0.000 1.234 27 C CA -0.336 58.712 59.018 0.051 0.000 1.417 27 C CB 0.667 28.468 27.740 0.101 0.000 2.101 27 C HN 0.883 nan 8.230 nan 0.000 0.466 28 S N 3.500 119.198 115.700 -0.003 0.000 2.803 28 S HA 0.296 4.766 4.470 0.000 0.000 0.228 28 S C 0.872 175.452 174.600 -0.034 0.000 0.953 28 S CA 0.412 58.602 58.200 -0.017 0.000 0.983 28 S CB 0.110 63.308 63.200 -0.003 0.000 0.784 28 S HN 1.078 nan 8.310 nan 0.000 0.498 29 A N 1.009 123.788 122.820 -0.069 0.000 1.935 29 A HA 0.407 4.727 4.320 0.000 0.000 0.202 29 A C 0.349 177.828 177.584 -0.174 0.000 1.772 29 A CA -0.052 51.931 52.037 -0.089 0.000 1.013 29 A CB 0.620 19.590 19.000 -0.049 0.000 1.077 29 A HN 0.307 nan 8.150 nan 0.000 0.565 30 E N -0.002 119.973 120.200 -0.375 0.000 2.199 30 E HA 0.367 4.717 4.350 0.000 0.000 0.265 30 E C -2.302 174.039 176.600 -0.432 0.000 0.882 30 E CA -1.783 54.322 56.400 -0.493 0.000 0.759 30 E CB 2.017 31.230 29.700 -0.811 0.000 1.148 30 E HN 0.029 nan 8.360 nan 0.000 0.412 31 P HA -0.067 nan 4.420 nan 0.000 0.219 31 P C 0.812 178.083 177.300 -0.050 0.000 1.150 31 P CA 1.015 64.056 63.100 -0.098 0.000 0.814 31 P CB 0.369 32.034 31.700 -0.058 0.000 0.787 32 K N -1.198 119.173 120.400 -0.047 0.000 2.442 32 K HA -0.172 4.149 4.320 0.000 0.000 0.199 32 K C 1.622 178.334 176.600 0.187 0.000 1.044 32 K CA 1.049 57.374 56.287 0.063 0.000 0.941 32 K CB -0.596 31.955 32.500 0.086 0.000 0.759 32 K HN 0.520 nan 8.250 nan 0.000 0.472 33 H N 0.217 119.287 119.070 -0.000 0.000 2.525 33 H HA 0.024 4.580 4.556 -0.000 0.000 0.275 33 H C 0.702 176.030 175.328 -0.000 0.000 0.984 33 H CA -0.156 55.892 56.048 -0.000 0.000 1.264 33 H CB 0.260 30.022 29.762 -0.000 0.000 1.432 33 H HN -0.028 nan 8.280 nan 0.000 0.549 34 K N 2.755 123.224 120.400 0.114 0.000 1.948 34 K HA -0.062 4.258 4.320 0.000 0.000 0.231 34 K C -0.303 176.325 176.600 0.046 0.000 1.136 34 K CA -0.040 56.282 56.287 0.059 0.000 1.185 34 K CB 0.049 32.566 32.500 0.027 0.000 1.090 34 K HN 0.295 nan 8.250 nan 0.000 0.302 35 Q N 1.473 121.300 119.800 0.045 0.000 2.225 35 Q HA 0.345 4.685 4.340 0.000 0.000 0.177 35 Q C 0.317 176.329 176.000 0.020 0.000 1.073 35 Q CA -0.353 55.467 55.803 0.028 0.000 1.134 35 Q CB 0.897 29.648 28.738 0.021 0.000 1.210 35 Q HN 0.434 nan 8.270 nan 0.000 0.599 36 R N -0.298 120.210 120.500 0.014 0.000 3.474 36 R HA 0.144 4.484 4.340 0.000 0.000 0.224 36 R C -0.873 175.432 176.300 0.008 0.000 1.554 36 R CA -0.588 55.519 56.100 0.010 0.000 0.952 36 R CB 0.554 30.859 30.300 0.009 0.000 1.691 36 R HN 0.731 nan 8.270 nan 0.000 0.512 37 Q N 1.174 120.977 119.800 0.006 0.000 2.380 37 Q HA 0.094 4.434 4.340 0.000 0.000 0.338 37 Q C -0.687 175.315 176.000 0.003 0.000 1.193 37 Q CA 1.388 57.194 55.803 0.004 0.000 1.023 37 Q CB 0.256 28.996 28.738 0.003 0.000 1.252 37 Q HN 0.680 nan 8.270 nan 0.000 0.422 38 G N 0.000 108.801 108.800 0.002 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 45.101 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000