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 2did_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGESL CPQHHEALSL FCYEDQEAVC LICAISHTHR AHTVVPLSGP DATA SEQUENCE SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -1.133 114.568 115.700 0.001 0.000 2.369 2 S HA -0.126 4.345 4.470 0.002 0.000 0.225 2 S C 0.136 174.737 174.600 0.001 0.000 1.043 2 S CA 1.080 59.281 58.200 0.001 0.000 1.074 2 S CB 0.400 63.602 63.200 0.002 0.000 0.962 2 S HN -0.060 8.250 8.310 0.001 0.000 0.433 3 S N -0.274 115.427 115.700 0.001 0.000 2.654 3 S HA 0.132 4.603 4.470 0.002 0.000 0.283 3 S C -0.092 174.508 174.600 -0.000 0.000 1.180 3 S CA -0.378 57.822 58.200 0.001 0.000 1.021 3 S CB 1.197 64.399 63.200 0.002 0.000 1.018 3 S HN -0.523 7.788 8.310 0.001 0.000 0.532 4 G N 1.842 110.642 108.800 -0.001 0.000 2.760 4 G HA2 0.182 4.141 3.960 -0.002 0.000 0.214 4 G HA3 0.182 4.140 3.960 -0.003 0.000 0.214 4 G C -0.021 174.878 174.900 -0.002 0.000 1.212 4 G CA 0.056 45.154 45.100 -0.002 0.000 0.858 4 G HN 0.268 8.557 8.290 -0.001 0.000 0.611 5 S N 2.314 118.013 115.700 -0.002 0.000 2.426 5 S HA 0.192 4.662 4.470 -0.001 0.000 0.236 5 S C -0.893 173.707 174.600 0.000 0.000 1.368 5 S CA -0.694 57.505 58.200 -0.002 0.000 1.154 5 S CB 0.267 63.465 63.200 -0.003 0.000 1.037 5 S HN -0.085 8.223 8.310 -0.003 0.000 0.481 6 S N 5.583 121.284 115.700 0.001 0.000 3.517 6 S HA -0.010 4.462 4.470 0.004 0.000 0.284 6 S C -0.174 174.427 174.600 0.003 0.000 1.260 6 S CA 0.708 58.910 58.200 0.003 0.000 0.975 6 S CB -0.937 62.265 63.200 0.002 0.000 1.540 6 S HN 0.617 8.927 8.310 0.000 0.000 0.506 7 G N 4.413 113.216 108.800 0.004 0.000 2.766 7 G HA2 0.079 4.041 3.960 0.004 0.000 0.201 7 G HA3 0.079 4.042 3.960 0.004 0.000 0.201 7 G C -1.214 173.691 174.900 0.008 0.000 1.177 7 G CA 0.353 45.456 45.100 0.005 0.000 0.773 7 G HN 0.083 8.351 8.290 0.005 0.025 0.648 8 E N 0.040 120.247 120.200 0.011 0.000 2.390 8 E HA 0.220 4.580 4.350 0.017 0.000 0.277 8 E C -1.393 175.221 176.600 0.024 0.000 0.939 8 E CA -1.058 55.353 56.400 0.017 0.000 0.769 8 E CB 0.484 30.195 29.700 0.018 0.000 1.251 8 E HN -0.415 7.951 8.360 0.010 0.000 0.450 9 S N -0.229 115.490 115.700 0.033 0.000 2.652 9 S HA 0.283 4.777 4.470 0.040 0.000 0.267 9 S C -1.077 173.559 174.600 0.060 0.000 1.201 9 S CA -0.416 57.810 58.200 0.045 0.000 0.996 9 S CB 0.773 64.002 63.200 0.049 0.000 1.054 9 S HN 0.388 8.717 8.310 0.032 0.000 0.561 10 L N -1.535 119.740 121.223 0.088 0.000 2.505 10 L HA 0.153 4.693 4.340 0.108 -0.136 0.266 10 L C -1.040 175.928 176.870 0.162 0.000 0.954 10 L CA -0.946 53.973 54.840 0.131 0.000 0.852 10 L CB 3.351 45.501 42.059 0.152 0.000 1.282 10 L HN 0.057 8.340 8.230 0.088 0.000 0.403 11 C N 4.577 123.958 119.300 0.135 0.000 2.378 11 C HA -0.112 4.396 4.460 0.080 0.000 0.395 11 C C 0.242 175.239 174.990 0.011 0.000 1.476 11 C CA 0.417 59.494 59.018 0.099 0.000 1.541 11 C CB 0.368 28.210 27.740 0.170 0.000 2.524 11 C HN 0.207 8.555 8.230 0.128 -0.041 0.595 12 P HA -0.115 4.230 4.420 -0.125 0.000 0.239 12 P C -0.622 176.500 177.300 -0.296 0.000 1.184 12 P CA 1.909 64.928 63.100 -0.136 0.000 0.760 12 P CB 0.217 31.887 31.700 -0.050 0.000 0.884 13 Q N -2.234 117.390 119.800 -0.293 0.000 2.459 13 Q HA -0.039 4.082 4.340 -0.364 0.000 0.260 13 Q C -0.229 175.496 176.000 -0.459 0.000 0.828 13 Q CA 0.958 56.525 55.803 -0.395 0.000 0.987 13 Q CB 0.389 28.883 28.738 -0.407 0.000 1.216 13 Q HN -0.090 7.981 8.270 -0.178 0.092 0.558 14 H N -3.270 115.732 119.070 -0.114 0.000 2.582 14 H HA 0.101 4.642 4.556 -0.024 0.000 0.269 14 H C -0.391 174.966 175.328 0.049 0.000 0.962 14 H CA 0.403 56.432 56.048 -0.031 0.000 1.230 14 H CB 0.617 30.377 29.762 -0.003 0.000 1.445 14 H HN -0.203 8.020 8.280 -0.096 0.000 0.528 15 H N -2.910 116.223 119.070 0.105 0.000 2.770 15 H HA -0.370 4.337 4.556 0.051 -0.120 0.309 15 H C -1.974 173.393 175.328 0.066 0.000 1.206 15 H CA 0.749 56.836 56.048 0.064 0.000 1.147 15 H CB -1.662 28.124 29.762 0.040 0.000 1.422 15 H HN -0.060 8.096 8.280 -0.001 0.124 0.420 16 E N -2.424 117.888 120.200 0.187 0.000 2.207 16 E HA 0.278 4.687 4.350 0.099 0.000 0.270 16 E C -0.754 175.893 176.600 0.078 0.000 0.927 16 E CA -1.183 55.283 56.400 0.109 0.000 0.799 16 E CB 2.712 32.457 29.700 0.076 0.000 1.172 16 E HN -0.436 8.074 8.360 0.191 -0.035 0.404 17 A N 4.447 127.299 122.820 0.052 0.000 2.558 17 A HA -0.062 4.513 4.320 0.044 -0.229 0.262 17 A C 0.020 177.626 177.584 0.036 0.000 1.049 17 A CA 0.750 52.811 52.037 0.040 0.000 0.804 17 A CB -0.237 18.779 19.000 0.026 0.000 0.957 17 A HN 0.403 8.581 8.150 0.047 0.000 0.520 18 L N 3.530 124.779 121.223 0.044 0.000 2.385 18 L HA -0.060 4.404 4.340 0.034 -0.104 0.281 18 L C 0.129 177.023 176.870 0.040 0.000 1.106 18 L CA 0.411 55.277 54.840 0.042 0.000 0.856 18 L CB -1.051 41.041 42.059 0.055 0.000 1.186 18 L HN -0.450 7.810 8.230 0.049 0.000 0.453 19 S N 3.351 119.071 115.700 0.034 0.000 2.593 19 S HA 0.162 4.653 4.470 0.035 0.000 0.235 19 S C -0.477 174.154 174.600 0.051 0.000 1.059 19 S CA -0.543 57.678 58.200 0.035 0.000 0.953 19 S CB 0.926 64.139 63.200 0.022 0.000 0.897 19 S HN 0.124 8.449 8.310 0.026 0.000 0.507 20 L N -0.222 121.033 121.223 0.052 0.000 2.416 20 L HA 0.362 4.850 4.340 0.089 -0.094 0.263 20 L C -1.201 175.757 176.870 0.148 0.000 1.065 20 L CA -0.559 54.326 54.840 0.074 0.000 0.798 20 L CB 2.758 44.829 42.059 0.021 0.000 1.267 20 L HN -0.893 7.357 8.230 0.033 0.000 0.467 21 F N 0.492 120.426 119.950 -0.025 0.000 2.651 21 F HA 0.397 4.970 4.527 -0.060 -0.082 0.329 21 F C -2.249 173.544 175.800 -0.012 0.000 1.186 21 F CA -0.809 57.173 58.000 -0.031 0.000 1.046 21 F CB 2.931 41.925 39.000 -0.011 0.000 1.296 21 F HN 0.109 8.518 8.300 0.182 0.000 0.497 22 C N 8.642 127.516 119.300 -0.710 0.000 2.652 22 C HA 0.019 4.386 4.460 -0.154 0.000 0.412 22 C C -0.299 174.395 174.990 -0.492 0.000 1.294 22 C CA 0.418 59.161 59.018 -0.459 0.000 2.127 22 C CB 0.600 28.093 27.740 -0.411 0.000 2.691 22 C HN 0.562 8.291 8.230 -0.836 0.000 0.615 23 Y N 5.330 125.535 120.300 -0.160 0.000 2.190 23 Y HA -0.215 4.438 4.550 0.171 0.000 0.290 23 Y C 1.280 177.140 175.900 -0.066 0.000 1.115 23 Y CA 3.503 61.601 58.100 -0.002 0.000 1.107 23 Y CB 1.015 39.502 38.460 0.046 0.000 1.033 23 Y HN 0.481 8.836 8.280 0.124 0.000 0.502 24 E N -1.230 119.003 120.200 0.054 0.000 2.035 24 E HA -0.331 4.018 4.350 -0.001 0.000 0.204 24 E C 1.329 177.855 176.600 -0.122 0.000 1.025 24 E CA 2.627 58.981 56.400 -0.077 0.000 0.835 24 E CB -0.432 29.099 29.700 -0.281 0.000 0.764 24 E HN 0.131 8.551 8.360 0.100 0.000 0.457 25 D N -1.542 118.784 120.400 -0.125 0.000 2.221 25 D HA -0.216 4.401 4.640 -0.038 0.000 0.204 25 D C -0.188 176.032 176.300 -0.133 0.000 0.982 25 D CA 1.783 55.743 54.000 -0.067 0.000 0.857 25 D CB 0.088 40.934 40.800 0.076 0.000 0.934 25 D HN -0.214 8.080 8.370 -0.128 0.000 0.475 26 Q N -4.661 114.987 119.800 -0.252 0.000 2.478 26 Q HA -0.408 3.984 4.340 -0.126 -0.128 0.286 26 Q C -1.705 174.192 176.000 -0.173 0.000 1.299 26 Q CA 1.413 57.119 55.803 -0.162 0.000 0.826 26 Q CB -1.589 27.134 28.738 -0.025 0.000 1.199 26 Q HN 0.085 8.034 8.270 -0.294 0.144 0.451 27 E N -3.629 116.145 120.200 -0.709 0.000 2.456 27 E HA 0.243 4.651 4.350 0.097 0.000 0.276 27 E C -2.220 174.003 176.600 -0.629 0.000 0.981 27 E CA -1.937 54.253 56.400 -0.351 0.000 0.814 27 E CB 3.810 33.422 29.700 -0.146 0.000 1.382 27 E HN -0.747 7.005 8.360 -1.014 0.000 0.459 28 A N -0.462 122.344 122.820 -0.023 0.000 2.316 28 A HA 0.129 4.569 4.320 0.199 0.000 0.284 28 A C -0.643 176.891 177.584 -0.084 0.000 1.115 28 A CA -0.228 51.859 52.037 0.084 0.000 0.812 28 A CB 1.242 20.354 19.000 0.188 0.000 1.064 28 A HN 0.220 8.413 8.150 0.072 0.000 0.489 29 V N -4.770 115.092 119.914 -0.086 0.000 3.105 29 V HA 0.549 4.612 4.120 -0.095 0.000 0.311 29 V C -1.754 174.310 176.094 -0.050 0.000 1.287 29 V CA -2.892 59.333 62.300 -0.125 0.000 1.066 29 V CB 2.945 34.592 31.823 -0.293 0.000 1.105 29 V HN -0.046 8.030 8.190 -0.015 0.105 0.462 30 C N -4.385 114.876 119.300 -0.066 0.000 2.871 30 C HA 0.439 4.883 4.460 -0.026 0.000 0.351 30 C C 1.002 175.929 174.990 -0.106 0.000 1.338 30 C CA -2.528 56.454 59.018 -0.060 0.000 1.686 30 C CB 2.755 30.471 27.740 -0.040 0.000 2.135 30 C HN 0.175 8.350 8.230 -0.091 0.000 0.476 31 L N -0.199 120.971 121.223 -0.088 0.000 2.013 31 L HA -0.365 3.938 4.340 -0.062 0.000 0.212 31 L C 1.907 178.693 176.870 -0.140 0.000 1.073 31 L CA 3.868 58.657 54.840 -0.086 0.000 0.753 31 L CB -0.575 41.449 42.059 -0.057 0.000 0.890 31 L HN 0.635 8.829 8.230 -0.060 0.000 0.432 32 I N -2.363 118.058 120.570 -0.249 0.000 2.058 32 I HA -0.514 3.532 4.170 -0.206 0.000 0.235 32 I C 1.922 177.854 176.117 -0.309 0.000 1.053 32 I CA 1.086 62.173 61.300 -0.355 0.000 1.313 32 I CB -2.018 35.532 38.000 -0.751 0.000 1.039 32 I HN -0.690 7.365 8.210 -0.258 0.000 0.396 33 C N 0.031 119.096 119.300 -0.392 0.000 2.353 33 C HA -0.510 3.931 4.460 -0.032 0.000 0.272 33 C C 2.226 177.182 174.990 -0.058 0.000 1.165 33 C CA 4.384 63.333 59.018 -0.115 0.000 1.786 33 C CB -2.043 25.668 27.740 -0.048 0.000 2.071 33 C HN -0.509 7.346 8.230 -0.624 0.000 0.451 34 A N -0.243 122.525 122.820 -0.087 0.000 1.915 34 A HA -0.327 3.976 4.320 -0.029 0.000 0.220 34 A C 0.889 178.456 177.584 -0.028 0.000 1.198 34 A CA 3.032 55.041 52.037 -0.046 0.000 0.647 34 A CB -0.267 18.705 19.000 -0.046 0.000 0.825 34 A HN -0.109 7.973 8.150 -0.121 -0.005 0.456 35 I N -10.629 109.913 120.570 -0.047 0.000 3.712 35 I HA 0.141 4.300 4.170 -0.020 0.000 0.342 35 I C -0.738 175.361 176.117 -0.029 0.000 1.487 35 I CA -0.957 60.324 61.300 -0.031 0.000 1.179 35 I CB -1.206 36.778 38.000 -0.027 0.000 1.403 35 I HN -0.450 7.622 8.210 -0.072 0.095 0.444 36 S N 1.052 116.726 115.700 -0.044 0.000 2.648 36 S HA 0.278 4.754 4.470 0.009 0.000 0.305 36 S C -0.049 174.488 174.600 -0.104 0.000 1.094 36 S CA -2.807 55.362 58.200 -0.051 0.000 0.983 36 S CB 2.160 65.314 63.200 -0.078 0.000 1.101 36 S HN 0.090 8.216 8.310 -0.044 0.157 0.514 37 H N -0.479 118.562 119.070 -0.047 0.000 2.387 37 H HA -0.125 4.382 4.556 -0.081 0.000 0.299 37 H C 1.836 177.062 175.328 -0.170 0.000 1.099 37 H CA 2.605 58.602 56.048 -0.085 0.000 1.315 37 H CB -0.149 29.577 29.762 -0.061 0.000 1.380 37 H HN 0.415 8.763 8.280 0.114 0.000 0.513 38 T N 2.746 116.751 114.554 -0.915 0.000 2.595 38 T HA -0.302 3.700 4.350 -0.580 0.000 0.264 38 T C 0.682 174.861 174.700 -0.869 0.000 1.058 38 T CA 3.488 65.118 62.100 -0.783 0.000 1.166 38 T CB 0.087 68.501 68.868 -0.757 0.000 0.863 38 T HN -0.398 7.022 8.240 -1.342 0.014 0.415 39 H N -2.386 116.421 119.070 -0.438 0.000 2.507 39 H HA 0.357 4.191 4.556 -1.203 0.000 0.281 39 H C 0.063 175.205 175.328 -0.310 0.000 1.160 39 H CA -1.254 54.490 56.048 -0.508 0.000 0.981 39 H CB -0.795 28.869 29.762 -0.163 0.000 1.665 39 H HN 0.027 8.121 8.280 -0.311 0.000 0.554 40 R N 2.979 123.337 120.500 -0.236 0.000 2.061 40 R HA -0.201 4.102 4.340 -0.051 0.006 0.230 40 R C 0.439 176.717 176.300 -0.035 0.000 1.140 40 R CA 2.324 58.368 56.100 -0.092 0.000 0.940 40 R CB 0.207 30.468 30.300 -0.066 0.000 0.839 40 R HN -0.835 7.149 8.270 -0.355 0.074 0.429 41 A N -1.681 121.118 122.820 -0.035 0.000 2.988 41 A HA 0.204 4.559 4.320 0.059 0.000 0.288 41 A C -0.938 176.784 177.584 0.229 0.000 1.385 41 A CA -0.750 51.330 52.037 0.072 0.000 1.001 41 A CB -0.639 18.401 19.000 0.067 0.000 1.071 41 A HN 0.050 8.132 8.150 -0.114 0.000 0.608 42 H N -0.477 118.618 119.070 0.043 0.000 2.567 42 H HA 0.159 4.746 4.556 0.053 0.000 0.345 42 H C -0.660 174.697 175.328 0.047 0.000 1.169 42 H CA -1.687 54.397 56.048 0.060 0.000 1.227 42 H CB 2.614 32.446 29.762 0.116 0.000 1.607 42 H HN -0.569 7.714 8.280 0.159 0.092 0.534 43 T N 4.302 118.942 114.554 0.144 0.000 2.992 43 T HA 0.077 4.463 4.350 0.060 0.000 0.299 43 T C -1.451 173.314 174.700 0.108 0.000 1.027 43 T CA 0.294 62.442 62.100 0.081 0.000 1.001 43 T CB -1.038 67.835 68.868 0.008 0.000 1.005 43 T HN 0.266 8.567 8.240 0.101 0.000 0.599 44 V N 8.669 128.634 119.914 0.086 0.000 2.509 44 V HA -0.025 4.263 4.120 0.070 -0.126 0.284 44 V C -0.798 175.353 176.094 0.095 0.000 1.047 44 V CA -0.737 61.607 62.300 0.073 0.000 0.952 44 V CB 1.152 32.992 31.823 0.028 0.000 0.988 44 V HN -0.017 8.219 8.190 0.075 0.000 0.469 45 V N 3.646 123.655 119.914 0.159 0.000 2.735 45 V HA 0.666 4.843 4.120 0.095 0.000 0.310 45 V C -2.514 173.666 176.094 0.143 0.000 1.061 45 V CA -4.542 57.849 62.300 0.152 0.000 0.913 45 V CB 2.423 34.369 31.823 0.205 0.000 1.005 45 V HN 0.813 9.011 8.190 0.205 0.114 0.428 46 P HA 0.041 4.500 4.420 0.064 0.000 0.271 46 P C -0.791 176.542 177.300 0.056 0.000 1.216 46 P CA -0.417 62.721 63.100 0.063 0.000 0.776 46 P CB 0.868 32.590 31.700 0.037 0.000 0.881 47 L N 2.159 123.409 121.223 0.046 0.000 2.851 47 L HA 0.209 4.543 4.340 -0.010 0.000 0.237 47 L C -0.189 176.682 176.870 0.001 0.000 1.257 47 L CA -0.157 54.690 54.840 0.013 0.000 1.061 47 L CB -0.591 41.480 42.059 0.019 0.000 1.372 47 L HN 0.293 8.554 8.230 0.051 0.000 0.493 48 S N -0.018 115.686 115.700 0.006 0.000 2.638 48 S HA 0.234 4.703 4.470 -0.001 0.000 0.298 48 S C -0.531 174.068 174.600 -0.002 0.000 1.111 48 S CA -0.493 57.708 58.200 0.002 0.000 1.027 48 S CB 1.385 64.589 63.200 0.006 0.000 1.064 48 S HN -0.668 7.551 8.310 0.014 0.099 0.525 49 G N 0.557 109.354 108.800 -0.004 0.000 2.563 49 G HA2 0.448 4.405 3.960 -0.004 0.000 0.302 49 G HA3 0.448 4.403 3.960 -0.008 0.000 0.302 49 G C -2.182 172.716 174.900 -0.003 0.000 1.301 49 G CA -1.993 43.104 45.100 -0.005 0.000 0.965 49 G HN -0.136 8.152 8.290 -0.004 0.000 0.480 50 P HA 0.258 4.799 4.420 -0.001 -0.121 0.234 50 P C -0.754 176.544 177.300 -0.003 0.000 1.167 50 P CA 0.139 63.238 63.100 -0.002 0.000 0.763 50 P CB 0.802 32.501 31.700 -0.002 0.000 0.835 51 S N -1.936 113.762 115.700 -0.004 0.000 2.325 51 S HA -0.166 4.302 4.470 -0.004 0.000 0.213 51 S C 1.785 176.383 174.600 -0.004 0.000 1.031 51 S CA 1.138 59.335 58.200 -0.005 0.000 0.984 51 S CB 0.145 63.341 63.200 -0.006 0.000 0.939 51 S HN -0.482 7.738 8.310 -0.005 0.087 0.438 52 S N 1.477 117.175 115.700 -0.004 0.000 2.398 52 S HA -0.144 4.324 4.470 -0.003 0.000 0.220 52 S C 0.730 175.328 174.600 -0.002 0.000 1.038 52 S CA 1.506 59.704 58.200 -0.003 0.000 1.080 52 S CB 0.270 63.468 63.200 -0.003 0.000 1.039 52 S HN -0.278 8.029 8.310 -0.005 0.000 0.419 53 G N 0.000 108.799 108.800 -0.001 0.000 0.000 53 G HA2 0.000 nan 3.960 nan 0.000 0.000 53 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 53 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 53 G HN 0.000 8.289 8.290 -0.002 0.000 0.000