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 3hs2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQSINFRTAR GNLSEVLNNV EAGEEVEITR RGREPAVIVS KATFEAYKKA DATA SEQUENCE ALDA 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 Q N 2.556 122.367 119.800 0.019 0.000 2.255 2 Q HA 0.282 4.622 4.340 -0.000 0.000 0.280 2 Q C -0.802 175.207 176.000 0.016 0.000 1.068 2 Q CA 0.919 56.731 55.803 0.015 0.000 0.911 2 Q CB 0.905 29.651 28.738 0.013 0.000 1.157 2 Q HN 0.539 nan 8.270 nan 0.000 0.380 3 S N 3.650 119.359 115.700 0.015 0.000 2.480 3 S HA 0.769 5.239 4.470 -0.000 0.000 0.286 3 S C -0.967 173.644 174.600 0.018 0.000 1.180 3 S CA -0.630 57.580 58.200 0.017 0.000 1.075 3 S CB 0.534 63.744 63.200 0.017 0.000 0.996 3 S HN 0.596 nan 8.310 nan 0.000 0.487 4 I N 4.833 125.416 120.570 0.022 0.000 2.969 4 I HA 0.531 4.701 4.170 -0.000 0.000 0.307 4 I C -0.514 175.625 176.117 0.038 0.000 1.149 4 I CA -1.115 60.199 61.300 0.022 0.000 1.008 4 I CB 2.163 40.172 38.000 0.016 0.000 1.232 4 I HN 1.029 nan 8.210 nan 0.000 0.435 5 N N 3.032 121.754 118.700 0.037 0.000 2.463 5 N HA 0.094 4.833 4.740 -0.000 0.000 0.270 5 N C 0.924 176.493 175.510 0.099 0.000 1.205 5 N CA -0.198 52.893 53.050 0.068 0.000 0.974 5 N CB 0.914 39.431 38.487 0.050 0.000 1.197 5 N HN 0.697 nan 8.380 nan 0.000 0.504 6 F N 1.517 121.463 119.950 -0.005 0.000 2.065 6 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 6 F C 2.842 178.638 175.800 -0.006 0.000 1.112 6 F CA 3.010 61.006 58.000 -0.006 0.000 1.212 6 F CB -1.003 37.993 39.000 -0.006 0.000 0.975 6 F HN 0.689 nan 8.300 nan 0.000 0.476 7 R N 0.178 120.391 120.500 -0.479 0.000 2.083 7 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 7 R C 2.193 178.306 176.300 -0.312 0.000 1.137 7 R CA 2.386 58.147 56.100 -0.565 0.000 0.951 7 R CB -2.202 27.923 30.300 -0.292 0.000 0.851 7 R HN 0.522 nan 8.270 nan 0.000 0.434 8 T N 0.297 114.755 114.554 -0.161 0.000 2.746 8 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 8 T C 2.400 177.052 174.700 -0.080 0.000 1.039 8 T CA 1.488 63.531 62.100 -0.095 0.000 1.142 8 T CB -0.509 68.331 68.868 -0.048 0.000 0.866 8 T HN 0.699 nan 8.240 nan 0.000 0.444 9 A N 1.548 124.331 122.820 -0.061 0.000 1.933 9 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 9 A C 2.424 179.981 177.584 -0.045 0.000 1.175 9 A CA 1.965 53.988 52.037 -0.023 0.000 0.628 9 A CB -0.784 18.239 19.000 0.038 0.000 0.814 9 A HN 0.351 nan 8.150 nan 0.000 0.444 10 R N -0.390 120.038 120.500 -0.119 0.000 2.083 10 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 10 R C 2.336 178.585 176.300 -0.085 0.000 1.137 10 R CA 2.095 58.123 56.100 -0.121 0.000 0.951 10 R CB -1.750 28.384 30.300 -0.277 0.000 0.851 10 R HN 0.660 nan 8.270 nan 0.000 0.434 11 G N -0.554 108.188 108.800 -0.097 0.000 2.430 11 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 11 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 11 G C 0.803 175.677 174.900 -0.043 0.000 1.146 11 G CA 0.635 45.695 45.100 -0.067 0.000 0.793 11 G HN 0.615 nan 8.290 nan 0.000 0.537 12 N N 0.127 118.803 118.700 -0.039 0.000 2.389 12 N HA 0.233 4.973 4.740 -0.000 0.000 0.260 12 N C 1.140 176.640 175.510 -0.017 0.000 1.191 12 N CA -0.374 52.661 53.050 -0.025 0.000 0.885 12 N CB 0.962 39.435 38.487 -0.023 0.000 1.162 12 N HN 0.101 nan 8.380 nan 0.000 0.512 13 L N -0.034 121.180 121.223 -0.015 0.000 2.042 13 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 13 L C 1.855 178.722 176.870 -0.006 0.000 1.076 13 L CA 1.813 56.649 54.840 -0.007 0.000 0.749 13 L CB -0.662 41.395 42.059 -0.003 0.000 0.893 13 L HN 0.158 nan 8.230 nan 0.000 0.432 14 S N -0.614 115.081 115.700 -0.008 0.000 2.368 14 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 14 S C 2.109 176.705 174.600 -0.006 0.000 1.030 14 S CA 1.387 59.583 58.200 -0.007 0.000 0.999 14 S CB -0.494 62.701 63.200 -0.007 0.000 0.844 14 S HN 0.732 nan 8.310 nan 0.000 0.459 15 E N 0.712 120.908 120.200 -0.007 0.000 2.077 15 E HA -0.092 4.257 4.350 -0.000 0.000 0.193 15 E C 2.160 178.757 176.600 -0.004 0.000 0.989 15 E CA 1.492 57.889 56.400 -0.006 0.000 0.800 15 E CB -1.232 28.463 29.700 -0.007 0.000 0.746 15 E HN 0.371 nan 8.360 nan 0.000 0.452 16 V N 0.973 120.885 119.914 -0.004 0.000 2.287 16 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 16 V C 2.759 178.851 176.094 -0.003 0.000 1.053 16 V CA 1.948 64.247 62.300 -0.002 0.000 1.027 16 V CB -0.470 31.352 31.823 -0.001 0.000 0.646 16 V HN 0.567 nan 8.190 nan 0.000 0.447 17 L N -0.047 121.173 121.223 -0.004 0.000 2.141 17 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 17 L C 2.425 179.293 176.870 -0.004 0.000 1.094 17 L CA 1.216 56.053 54.840 -0.006 0.000 0.763 17 L CB -0.715 41.340 42.059 -0.007 0.000 0.908 17 L HN 0.404 nan 8.230 nan 0.000 0.437 18 N N 0.394 119.092 118.700 -0.003 0.000 2.142 18 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 18 N C 1.592 177.102 175.510 -0.000 0.000 1.023 18 N CA 1.160 54.209 53.050 -0.002 0.000 0.852 18 N CB -0.419 38.066 38.487 -0.002 0.000 0.998 18 N HN 0.300 nan 8.380 nan 0.000 0.424 19 N N 0.552 119.253 118.700 0.000 0.000 2.120 19 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 19 N C 1.851 177.363 175.510 0.004 0.000 1.024 19 N CA 0.505 53.557 53.050 0.003 0.000 0.852 19 N CB -0.665 37.825 38.487 0.004 0.000 1.003 19 N HN 0.024 nan 8.380 nan 0.000 0.424 20 V N 1.499 121.414 119.914 0.001 0.000 2.332 20 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 20 V C 2.176 178.270 176.094 -0.000 0.000 1.055 20 V CA 1.530 63.830 62.300 0.000 0.000 1.038 20 V CB -0.422 31.397 31.823 -0.006 0.000 0.651 20 V HN 0.356 nan 8.190 nan 0.000 0.450 21 E N -0.066 120.133 120.200 -0.002 0.000 2.153 21 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 21 E C 2.198 178.798 176.600 0.001 0.000 0.988 21 E CA 1.213 57.612 56.400 -0.002 0.000 0.811 21 E CB -0.224 29.474 29.700 -0.003 0.000 0.746 21 E HN 0.600 nan 8.360 nan 0.000 0.466 22 A N -0.010 122.812 122.820 0.003 0.000 2.216 22 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 22 A C 1.656 179.245 177.584 0.009 0.000 1.160 22 A CA 1.201 53.241 52.037 0.006 0.000 0.725 22 A CB -0.243 18.760 19.000 0.006 0.000 0.784 22 A HN 0.376 nan 8.150 nan 0.000 0.472 23 G N -1.229 107.578 108.800 0.010 0.000 2.148 23 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.203 23 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.203 23 G C -0.181 174.735 174.900 0.026 0.000 0.993 23 G CA 0.116 45.226 45.100 0.017 0.000 0.661 23 G HN 0.557 nan 8.290 nan 0.000 0.518 24 E N 0.308 120.521 120.200 0.022 0.000 2.314 24 E HA 0.476 4.825 4.350 -0.000 0.000 0.262 24 E C -0.184 176.435 176.600 0.031 0.000 1.093 24 E CA -0.329 56.087 56.400 0.027 0.000 0.908 24 E CB 0.911 30.622 29.700 0.019 0.000 1.091 24 E HN 0.509 nan 8.360 nan 0.000 0.425 25 E N 0.836 121.060 120.200 0.039 0.000 2.165 25 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 25 E C -1.244 175.373 176.600 0.028 0.000 0.889 25 E CA -0.521 55.904 56.400 0.041 0.000 0.756 25 E CB 2.041 31.781 29.700 0.067 0.000 1.131 25 E HN 0.064 nan 8.360 nan 0.000 0.411 26 V N 3.100 123.025 119.914 0.018 0.000 2.378 26 V HA 0.154 4.274 4.120 -0.000 0.000 0.288 26 V C 0.030 176.132 176.094 0.013 0.000 1.016 26 V CA -0.698 61.611 62.300 0.015 0.000 0.840 26 V CB 1.420 33.249 31.823 0.010 0.000 0.994 26 V HN 0.678 nan 8.190 nan 0.000 0.431 27 E N 5.048 125.258 120.200 0.017 0.000 2.289 27 E HA 0.446 4.796 4.350 -0.000 0.000 0.278 27 E C -1.127 175.486 176.600 0.022 0.000 1.032 27 E CA -0.384 56.027 56.400 0.017 0.000 0.854 27 E CB 0.942 30.653 29.700 0.019 0.000 1.046 27 E HN 0.611 nan 8.360 nan 0.000 0.409 28 I N 4.005 124.589 120.570 0.024 0.000 2.389 28 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 28 I C -0.103 176.039 176.117 0.042 0.000 0.999 28 I CA -0.706 60.620 61.300 0.043 0.000 1.129 28 I CB 1.829 39.859 38.000 0.051 0.000 1.288 28 I HN 0.478 nan 8.210 nan 0.000 0.444 29 T N 3.423 118.012 114.554 0.059 0.000 2.807 29 T HA 0.624 4.974 4.350 -0.000 0.000 0.279 29 T C -0.393 174.350 174.700 0.073 0.000 0.993 29 T CA -0.934 61.193 62.100 0.046 0.000 0.970 29 T CB 1.757 70.647 68.868 0.037 0.000 0.950 29 T HN 0.531 nan 8.240 nan 0.000 0.441 30 R N 2.010 122.522 120.500 0.021 0.000 2.599 30 R HA 0.455 4.794 4.340 -0.000 0.000 0.295 30 R C 0.015 176.313 176.300 -0.002 0.000 0.963 30 R CA -1.015 55.088 56.100 0.006 0.000 0.883 30 R CB 1.900 32.107 30.300 -0.154 0.000 1.171 30 R HN 0.572 nan 8.270 nan 0.000 0.450 31 R N 0.916 121.428 120.500 0.021 0.000 2.502 31 R HA 0.022 4.362 4.340 -0.000 0.000 0.292 31 R C 0.874 177.169 176.300 -0.009 0.000 0.998 31 R CA 1.232 57.339 56.100 0.012 0.000 1.056 31 R CB 0.349 30.663 30.300 0.024 0.000 0.939 31 R HN 1.064 nan 8.270 nan 0.000 0.411 32 G N 2.429 111.223 108.800 -0.010 0.000 2.179 32 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 32 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 32 G C 0.011 174.895 174.900 -0.027 0.000 0.977 32 G CA -0.074 45.016 45.100 -0.016 0.000 0.641 32 G HN 0.457 nan 8.290 nan 0.000 0.533 33 R N 0.554 121.033 120.500 -0.036 0.000 2.732 33 R HA 0.557 4.897 4.340 -0.000 0.000 0.278 33 R C -0.020 176.261 176.300 -0.033 0.000 0.976 33 R CA -0.989 55.082 56.100 -0.047 0.000 0.963 33 R CB 0.659 30.910 30.300 -0.083 0.000 1.150 33 R HN 0.266 nan 8.270 nan 0.000 0.478 34 E N 3.224 123.405 120.200 -0.031 0.000 2.384 34 E HA 0.144 4.494 4.350 -0.000 0.000 0.266 34 E C -1.786 174.801 176.600 -0.022 0.000 1.012 34 E CA -1.468 54.920 56.400 -0.021 0.000 0.901 34 E CB 0.163 29.852 29.700 -0.017 0.000 0.967 34 E HN 0.255 nan 8.360 nan 0.000 0.435 35 P HA 0.159 nan 4.420 nan 0.000 0.271 35 P C -0.986 176.308 177.300 -0.009 0.000 1.218 35 P CA -0.232 62.864 63.100 -0.006 0.000 0.780 35 P CB 0.826 32.528 31.700 0.003 0.000 0.901 36 A N 2.216 125.030 122.820 -0.010 0.000 2.322 36 A HA 0.674 4.994 4.320 -0.000 0.000 0.327 36 A C -0.724 176.852 177.584 -0.012 0.000 1.134 36 A CA -0.649 51.377 52.037 -0.018 0.000 0.831 36 A CB 1.232 20.215 19.000 -0.027 0.000 1.288 36 A HN 0.341 nan 8.150 nan 0.000 0.472 37 V N 1.376 121.274 119.914 -0.027 0.000 2.604 37 V HA 0.476 4.596 4.120 -0.000 0.000 0.305 37 V C -0.556 175.506 176.094 -0.055 0.000 1.043 37 V CA -0.352 61.935 62.300 -0.022 0.000 0.888 37 V CB 1.647 33.469 31.823 -0.001 0.000 0.995 37 V HN 0.790 nan 8.190 nan 0.000 0.429 38 I N 4.799 125.346 120.570 -0.037 0.000 2.362 38 I HA 0.771 4.941 4.170 -0.000 0.000 0.289 38 I C -0.822 175.271 176.117 -0.039 0.000 0.994 38 I CA -0.270 60.997 61.300 -0.055 0.000 1.158 38 I CB 1.414 39.392 38.000 -0.036 0.000 1.315 38 I HN 0.516 nan 8.210 nan 0.000 0.451 39 V N 6.065 125.942 119.914 -0.062 0.000 3.160 39 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 39 V C -0.237 175.836 176.094 -0.035 0.000 1.181 39 V CA -0.238 62.047 62.300 -0.024 0.000 1.047 39 V CB 2.633 34.467 31.823 0.019 0.000 1.068 39 V HN 0.857 nan 8.190 nan 0.000 0.441 40 S N 2.666 118.355 115.700 -0.017 0.000 2.572 40 S HA 0.178 4.648 4.470 -0.000 0.000 0.279 40 S C 1.012 175.610 174.600 -0.003 0.000 1.341 40 S CA 0.673 58.862 58.200 -0.018 0.000 1.043 40 S CB 0.873 64.061 63.200 -0.020 0.000 0.887 40 S HN 0.964 nan 8.310 nan 0.000 0.516 41 K N 2.250 122.654 120.400 0.005 0.000 2.026 41 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 41 K C 2.240 178.861 176.600 0.036 0.000 1.048 41 K CA 1.378 57.690 56.287 0.042 0.000 0.929 41 K CB -0.913 31.604 32.500 0.028 0.000 0.713 41 K HN 0.819 nan 8.250 nan 0.000 0.439 42 A N 0.852 123.667 122.820 -0.007 0.000 1.873 42 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 42 A C 2.258 179.784 177.584 -0.096 0.000 1.193 42 A CA 2.475 54.490 52.037 -0.037 0.000 0.629 42 A CB -1.308 17.671 19.000 -0.035 0.000 0.826 42 A HN 0.477 nan 8.150 nan 0.000 0.447 43 T N -0.907 113.565 114.554 -0.137 0.000 2.684 43 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 43 T C 1.623 176.002 174.700 -0.535 0.000 1.036 43 T CA 1.708 63.602 62.100 -0.342 0.000 1.148 43 T CB -0.416 68.280 68.868 -0.287 0.000 0.863 43 T HN 0.443 nan 8.240 nan 0.000 0.436 44 F N 2.199 121.924 119.950 -0.374 0.000 2.102 44 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 44 F C 2.377 178.086 175.800 -0.152 0.000 1.105 44 F CA 1.248 59.099 58.000 -0.248 0.000 1.239 44 F CB -0.258 38.686 39.000 -0.094 0.000 0.991 44 F HN 0.016 nan 8.300 nan 0.000 0.474 45 E N 0.360 120.471 120.200 -0.148 0.000 2.204 45 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 45 E C 2.362 178.859 176.600 -0.171 0.000 0.989 45 E CA 0.967 57.256 56.400 -0.184 0.000 0.824 45 E CB -0.685 28.979 29.700 -0.059 0.000 0.756 45 E HN 0.481 nan 8.360 nan 0.000 0.477 46 A N 0.641 123.356 122.820 -0.175 0.000 1.902 46 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 46 A C 1.925 179.517 177.584 0.013 0.000 1.181 46 A CA 1.149 53.127 52.037 -0.099 0.000 0.623 46 A CB -0.674 18.256 19.000 -0.118 0.000 0.818 46 A HN 0.179 nan 8.150 nan 0.000 0.443 47 Y N 0.047 120.279 120.300 -0.113 0.000 2.163 47 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 47 Y C 2.998 178.787 175.900 -0.186 0.000 1.136 47 Y CA 1.202 59.226 58.100 -0.126 0.000 1.147 47 Y CB -1.195 37.198 38.460 -0.112 0.000 0.987 47 Y HN 0.432 nan 8.280 nan 0.000 0.509 48 K N 0.899 121.201 120.400 -0.163 0.000 2.032 48 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 48 K C 2.325 178.860 176.600 -0.109 0.000 1.048 48 K CA 2.463 58.616 56.287 -0.224 0.000 0.927 48 K CB -1.451 30.808 32.500 -0.402 0.000 0.712 48 K HN 0.438 nan 8.250 nan 0.000 0.441 49 K N 0.487 120.836 120.400 -0.085 0.000 2.009 49 K HA 0.241 4.561 4.320 -0.000 0.000 0.210 49 K C 2.714 179.299 176.600 -0.024 0.000 1.049 49 K CA 1.942 58.201 56.287 -0.047 0.000 0.929 49 K CB -1.362 31.116 32.500 -0.037 0.000 0.714 49 K HN 0.843 nan 8.250 nan 0.000 0.440 50 A N 0.880 123.697 122.820 -0.004 0.000 1.940 50 A HA 0.225 4.545 4.320 -0.000 0.000 0.219 50 A C 2.747 180.325 177.584 -0.010 0.000 1.176 50 A CA 2.275 54.314 52.037 0.004 0.000 0.631 50 A CB -0.742 18.275 19.000 0.027 0.000 0.814 50 A HN 0.956 nan 8.150 nan 0.000 0.446 51 A N -0.845 121.965 122.820 -0.018 0.000 1.970 51 A HA 0.305 4.625 4.320 -0.000 0.000 0.216 51 A C 2.327 179.895 177.584 -0.026 0.000 1.170 51 A CA 1.631 53.653 52.037 -0.025 0.000 0.645 51 A CB -0.929 18.051 19.000 -0.033 0.000 0.816 51 A HN 1.198 nan 8.150 nan 0.000 0.447 52 L N -0.595 120.609 121.223 -0.032 0.000 2.217 52 L HA 0.210 4.550 4.340 -0.000 0.000 0.211 52 L C 1.775 178.634 176.870 -0.019 0.000 1.107 52 L CA 2.088 56.911 54.840 -0.027 0.000 0.783 52 L CB -2.248 39.790 42.059 -0.035 0.000 0.919 52 L HN 0.681 nan 8.230 nan 0.000 0.442 53 D N -0.448 119.942 120.400 -0.017 0.000 2.767 53 D HA 0.645 5.285 4.640 -0.000 0.000 0.231 53 D C 0.464 176.757 176.300 -0.011 0.000 1.105 53 D CA 0.967 54.960 54.000 -0.012 0.000 1.024 53 D CB -0.655 40.139 40.800 -0.010 0.000 1.123 53 D HN 1.948 nan 8.370 nan 0.000 0.470 54 A N 0.000 122.814 122.820 -0.011 0.000 2.254 54 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 54 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 54 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 54 A HN 0.000 nan 8.150 nan 0.000 0.486