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_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 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 1.431 121.843 120.400 0.020 0.000 2.102 2 K HA 0.669 4.989 4.320 0.000 0.000 0.244 2 K C -0.127 176.481 176.600 0.012 0.000 1.021 2 K CA -0.021 56.276 56.287 0.016 0.000 0.913 2 K CB 1.658 34.169 32.500 0.019 0.000 1.062 2 K HN 0.707 nan 8.250 nan 0.000 0.485 3 V N -0.688 119.231 119.914 0.009 0.000 4.590 3 V HA 0.479 4.599 4.120 0.000 0.000 0.180 3 V C -0.111 175.986 176.094 0.004 0.000 1.032 3 V CA -0.527 61.777 62.300 0.006 0.000 1.463 3 V CB -0.832 30.994 31.823 0.005 0.000 2.093 3 V HN 1.019 nan 8.190 nan 0.000 0.413 4 R N -0.764 119.737 120.500 0.003 0.000 1.041 4 R HA -0.134 4.206 4.340 0.000 0.000 0.426 4 R C 0.834 177.134 176.300 0.000 0.000 1.363 4 R CA 0.411 56.511 56.100 0.001 0.000 1.277 4 R CB -1.010 29.289 30.300 -0.000 0.000 3.597 4 R HN 1.095 nan 8.270 nan 0.000 0.505 5 A N 1.717 124.537 122.820 -0.001 0.000 1.898 5 A HA -0.075 4.245 4.320 0.000 0.000 0.216 5 A C 1.214 178.797 177.584 -0.002 0.000 1.181 5 A CA 1.799 53.835 52.037 -0.001 0.000 0.620 5 A CB 0.029 19.028 19.000 -0.001 0.000 0.819 5 A HN 0.564 nan 8.150 nan 0.000 0.442 6 S N 0.104 115.802 115.700 -0.003 0.000 3.363 6 S HA 0.304 4.774 4.470 0.000 0.000 0.267 6 S C 1.038 175.634 174.600 -0.006 0.000 1.288 6 S CA 0.172 58.368 58.200 -0.005 0.000 0.948 6 S CB -0.082 63.114 63.200 -0.007 0.000 1.397 6 S HN 0.491 nan 8.310 nan 0.000 0.493 7 V N 4.753 124.664 119.914 -0.004 0.000 2.252 7 V HA -0.044 4.076 4.120 0.000 0.000 0.249 7 V C 1.143 177.231 176.094 -0.010 0.000 1.056 7 V CA 2.468 64.766 62.300 -0.004 0.000 1.022 7 V CB -1.103 30.720 31.823 -0.000 0.000 0.641 7 V HN 1.067 nan 8.190 nan 0.000 0.445 8 K N -0.964 119.429 120.400 -0.011 0.000 1.497 8 K HA -0.259 4.061 4.320 0.000 0.000 0.694 8 K C -0.196 176.389 176.600 -0.025 0.000 1.790 8 K CA 1.620 57.895 56.287 -0.018 0.000 1.194 8 K CB -0.240 32.246 32.500 -0.023 0.000 2.108 8 K HN 0.708 nan 8.250 nan 0.000 0.560 9 K N -0.286 120.092 120.400 -0.037 0.000 2.400 9 K HA 0.756 5.076 4.320 0.000 0.000 0.249 9 K C 0.142 176.678 176.600 -0.107 0.000 1.069 9 K CA -0.485 55.772 56.287 -0.051 0.000 0.965 9 K CB 0.252 32.731 32.500 -0.034 0.000 1.365 9 K HN 0.418 nan 8.250 nan 0.000 0.539 10 L N -1.252 119.878 121.223 -0.155 0.000 3.313 10 L HA 0.344 4.684 4.340 0.000 0.000 0.222 10 L C 0.264 177.016 176.870 -0.198 0.000 1.519 10 L CA -0.018 54.644 54.840 -0.296 0.000 2.125 10 L CB 0.029 41.622 42.059 -0.776 0.000 2.091 10 L HN 0.947 nan 8.230 nan 0.000 0.708 11 C N 0.445 119.625 119.300 -0.200 0.000 2.876 11 C HA 0.174 4.634 4.460 0.000 0.000 0.276 11 C C 2.124 177.135 174.990 0.034 0.000 1.582 11 C CA 0.331 59.361 59.018 0.021 0.000 2.061 11 C CB -0.257 27.626 27.740 0.238 0.000 2.044 11 C HN 0.745 nan 8.230 nan 0.000 0.647 12 R N 0.648 121.177 120.500 0.050 0.000 2.193 12 R HA 0.037 4.377 4.340 0.000 0.000 0.213 12 R C 0.985 177.310 176.300 0.042 0.000 1.055 12 R CA 1.334 57.454 56.100 0.034 0.000 0.995 12 R CB -0.682 29.634 30.300 0.027 0.000 0.893 12 R HN 0.683 nan 8.270 nan 0.000 0.459 13 N N 0.737 119.478 118.700 0.068 0.000 2.413 13 N HA 0.051 4.791 4.740 0.000 0.000 0.207 13 N C -0.793 174.760 175.510 0.072 0.000 1.206 13 N CA 0.178 53.265 53.050 0.062 0.000 0.832 13 N CB 0.295 38.816 38.487 0.057 0.000 1.037 13 N HN 0.218 nan 8.380 nan 0.000 0.467 14 C N 0.565 119.903 119.300 0.063 0.000 2.264 14 C HA 0.309 4.769 4.460 0.000 0.000 0.324 14 C C 1.605 176.611 174.990 0.026 0.000 1.267 14 C CA -0.722 58.326 59.018 0.050 0.000 1.618 14 C CB 1.444 29.202 27.740 0.031 0.000 2.278 14 C HN 0.279 nan 8.230 nan 0.000 0.499 15 K N 1.910 122.324 120.400 0.023 0.000 2.399 15 K HA 0.406 4.726 4.320 0.000 0.000 0.196 15 K C 0.291 176.897 176.600 0.011 0.000 1.117 15 K CA 0.189 56.485 56.287 0.015 0.000 0.965 15 K CB -0.062 32.446 32.500 0.014 0.000 0.983 15 K HN 0.746 nan 8.250 nan 0.000 0.531 16 I N 1.089 121.667 120.570 0.013 0.000 7.202 16 I HA -0.209 3.961 4.170 0.000 0.000 0.126 16 I C -0.996 175.126 176.117 0.008 0.000 1.836 16 I CA -0.177 61.129 61.300 0.009 0.000 2.038 16 I CB -1.056 36.947 38.000 0.005 0.000 3.612 16 I HN -0.226 nan 8.210 nan 0.000 0.169 17 V N 5.938 125.857 119.914 0.010 0.000 2.644 17 V HA 0.391 4.511 4.120 0.000 0.000 0.295 17 V C 0.478 176.575 176.094 0.006 0.000 1.053 17 V CA -0.286 62.019 62.300 0.008 0.000 0.987 17 V CB 1.895 33.723 31.823 0.008 0.000 1.006 17 V HN 0.518 nan 8.190 nan 0.000 0.472 18 K N 4.190 124.593 120.400 0.005 0.000 2.394 18 K HA 0.628 4.948 4.320 0.000 0.000 0.260 18 K C -0.802 175.801 176.600 0.004 0.000 0.967 18 K CA -0.623 55.667 56.287 0.004 0.000 0.855 18 K CB 0.916 33.418 32.500 0.003 0.000 1.101 18 K HN 0.695 nan 8.250 nan 0.000 0.433 19 R N 3.426 123.928 120.500 0.004 0.000 2.532 19 R HA 0.209 4.549 4.340 0.000 0.000 0.297 19 R C -0.954 175.348 176.300 0.003 0.000 0.984 19 R CA -0.739 55.363 56.100 0.003 0.000 0.884 19 R CB 1.423 31.725 30.300 0.004 0.000 1.182 19 R HN 0.803 nan 8.270 nan 0.000 0.442 20 D N 1.558 121.959 120.400 0.002 0.000 3.059 20 D HA -0.220 4.420 4.640 0.000 0.000 0.220 20 D C 0.898 177.199 176.300 0.002 0.000 1.169 20 D CA 1.846 55.847 54.000 0.002 0.000 0.902 20 D CB -0.855 39.946 40.800 0.002 0.000 1.116 20 D HN 1.078 nan 8.370 nan 0.000 0.417 21 G N -1.315 107.487 108.800 0.002 0.000 2.217 21 G HA2 -0.340 3.620 3.960 0.000 0.000 0.246 21 G HA3 -0.340 3.620 3.960 0.000 0.000 0.246 21 G C 0.399 175.301 174.900 0.002 0.000 0.990 21 G CA 0.100 45.201 45.100 0.002 0.000 0.627 21 G HN 0.665 nan 8.290 nan 0.000 0.522 22 V N 3.036 122.951 119.914 0.003 0.000 2.359 22 V HA 0.213 4.333 4.120 0.000 0.000 0.248 22 V C 1.398 177.494 176.094 0.004 0.000 1.091 22 V CA 0.111 62.413 62.300 0.003 0.000 1.103 22 V CB 0.159 31.984 31.823 0.004 0.000 1.176 22 V HN 0.369 nan 8.190 nan 0.000 0.488 23 I N 6.262 126.833 120.570 0.003 0.000 2.755 23 I HA 0.022 4.192 4.170 0.000 0.000 0.303 23 I C 1.182 177.302 176.117 0.005 0.000 1.168 23 I CA 0.521 61.823 61.300 0.003 0.000 1.588 23 I CB -0.448 37.553 38.000 0.002 0.000 1.509 23 I HN 0.603 nan 8.210 nan 0.000 0.734 24 R N 4.039 124.542 120.500 0.006 0.000 2.527 24 R HA 0.748 5.088 4.340 0.000 0.000 0.243 24 R C -0.752 175.555 176.300 0.011 0.000 1.206 24 R CA -0.781 55.325 56.100 0.009 0.000 1.134 24 R CB 1.129 31.435 30.300 0.010 0.000 1.347 24 R HN 0.215 nan 8.270 nan 0.000 0.580 25 V N 2.060 121.984 119.914 0.017 0.000 2.655 25 V HA 0.323 4.443 4.120 0.000 0.000 0.301 25 V C -1.042 175.072 176.094 0.034 0.000 1.082 25 V CA -0.697 61.617 62.300 0.023 0.000 0.899 25 V CB 1.824 33.659 31.823 0.021 0.000 1.014 25 V HN 0.474 nan 8.190 nan 0.000 0.429 26 I N 3.359 123.950 120.570 0.035 0.000 2.693 26 I HA 0.630 4.800 4.170 0.000 0.000 0.303 26 I C -0.112 176.037 176.117 0.054 0.000 1.025 26 I CA -0.704 60.618 61.300 0.037 0.000 1.086 26 I CB 1.655 39.668 38.000 0.022 0.000 1.268 26 I HN 0.729 nan 8.210 nan 0.000 0.440 27 C N 3.115 122.445 119.300 0.049 0.000 2.535 27 C HA 0.492 4.952 4.460 0.000 0.000 0.319 27 C C 1.266 176.253 174.990 -0.005 0.000 1.171 27 C CA -0.243 58.807 59.018 0.053 0.000 1.394 27 C CB 1.236 29.037 27.740 0.102 0.000 1.990 27 C HN 0.891 nan 8.230 nan 0.000 0.466 28 S N 2.874 118.573 115.700 -0.001 0.000 2.603 28 S HA 0.138 4.608 4.470 0.000 0.000 0.220 28 S C 1.281 175.857 174.600 -0.040 0.000 0.967 28 S CA 0.768 58.959 58.200 -0.016 0.000 0.920 28 S CB 0.197 63.395 63.200 -0.003 0.000 0.773 28 S HN 0.954 nan 8.310 nan 0.000 0.529 29 A N 2.045 124.821 122.820 -0.073 0.000 2.686 29 A HA 0.345 4.665 4.320 0.000 0.000 0.221 29 A C 0.419 177.882 177.584 -0.201 0.000 2.249 29 A CA -0.140 51.829 52.037 -0.114 0.000 1.005 29 A CB 0.009 18.953 19.000 -0.095 0.000 1.391 29 A HN 0.329 nan 8.150 nan 0.000 0.536 30 E N 0.253 120.195 120.200 -0.431 0.000 2.197 30 E HA 0.300 4.650 4.350 0.000 0.000 0.281 30 E C -2.080 174.298 176.600 -0.370 0.000 0.995 30 E CA -1.872 54.272 56.400 -0.426 0.000 0.808 30 E CB 1.438 30.839 29.700 -0.499 0.000 1.093 30 E HN 0.144 nan 8.360 nan 0.000 0.394 31 P HA -0.137 nan 4.420 nan 0.000 0.220 31 P C 0.516 177.799 177.300 -0.027 0.000 1.148 31 P CA 1.113 64.168 63.100 -0.076 0.000 0.803 31 P CB 0.236 31.909 31.700 -0.046 0.000 0.782 32 K N -1.312 119.072 120.400 -0.026 0.000 2.442 32 K HA -0.161 4.159 4.320 0.000 0.000 0.199 32 K C 1.647 178.358 176.600 0.185 0.000 1.044 32 K CA 1.005 57.332 56.287 0.067 0.000 0.941 32 K CB -0.604 31.944 32.500 0.080 0.000 0.759 32 K HN 0.508 nan 8.250 nan 0.000 0.472 33 H N 0.423 119.493 119.070 -0.000 0.000 2.482 33 H HA 0.032 4.588 4.556 -0.000 0.000 0.286 33 H C 0.564 175.892 175.328 -0.000 0.000 1.017 33 H CA -0.193 55.855 56.048 -0.000 0.000 1.322 33 H CB 0.292 30.054 29.762 -0.000 0.000 1.426 33 H HN -0.017 nan 8.280 nan 0.000 0.546 34 K N 2.608 123.081 120.400 0.121 0.000 2.319 34 K HA -0.058 4.262 4.320 0.000 0.000 0.277 34 K C -0.467 176.161 176.600 0.047 0.000 1.111 34 K CA 0.138 56.463 56.287 0.063 0.000 1.093 34 K CB 0.250 32.770 32.500 0.033 0.000 0.910 34 K HN 0.291 nan 8.250 nan 0.000 0.452 35 Q N 2.227 122.051 119.800 0.039 0.000 2.427 35 Q HA 0.447 4.787 4.340 0.000 0.000 0.232 35 Q C 0.301 176.311 176.000 0.018 0.000 1.018 35 Q CA -0.884 54.934 55.803 0.024 0.000 0.965 35 Q CB 1.741 30.490 28.738 0.018 0.000 1.232 35 Q HN 0.454 nan 8.270 nan 0.000 0.510 36 R N -0.095 120.412 120.500 0.012 0.000 2.755 36 R HA 0.108 4.448 4.340 0.000 0.000 0.099 36 R C -0.610 175.694 176.300 0.007 0.000 0.950 36 R CA -0.172 55.934 56.100 0.009 0.000 0.769 36 R CB 0.012 30.317 30.300 0.008 0.000 0.657 36 R HN 0.784 nan 8.270 nan 0.000 0.357 37 Q N 1.586 121.389 119.800 0.005 0.000 2.450 37 Q HA 0.256 4.596 4.340 0.000 0.000 0.294 37 Q C -0.366 175.635 176.000 0.003 0.000 1.129 37 Q CA 1.147 56.952 55.803 0.004 0.000 0.970 37 Q CB 0.413 29.152 28.738 0.003 0.000 1.294 37 Q HN 0.619 nan 8.270 nan 0.000 0.453 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 45.100 45.100 0.001 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000