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 1o7z_1_B DATA FIRST_RESID 9 DATA SEQUENCE cTcISISNQP VNPRSLEKLE IIPASQFcPR VEIIATMKKK GEKRcLNPES DATA SEQUENCE KAIKNL 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 9 c HA 0.000 nan 4.570 nan 0.000 0.325 9 c C 0.000 174.105 174.090 0.025 0.000 1.270 9 c CA 0.000 56.354 56.329 0.042 0.000 1.963 9 c CB 0.000 42.531 42.510 0.036 0.000 2.134 10 T N -0.634 113.930 114.554 0.017 0.000 2.990 10 T HA 0.148 4.498 4.350 0.000 0.000 0.250 10 T C 0.338 175.043 174.700 0.008 0.000 1.041 10 T CA 0.598 62.704 62.100 0.009 0.000 1.010 10 T CB 0.034 68.903 68.868 0.002 0.000 1.003 10 T HN 0.813 nan 8.240 nan 0.000 0.499 11 c N 2.127 120.734 118.600 0.010 0.000 2.200 11 c HA 0.513 5.083 4.570 0.000 0.000 0.328 11 c C 1.740 175.836 174.090 0.009 0.000 1.148 11 c CA -0.875 55.459 56.329 0.008 0.000 1.624 11 c CB -1.335 41.180 42.510 0.008 0.000 2.167 11 c HN 0.611 nan 8.230 nan 0.000 0.484 12 I N 2.303 122.878 120.570 0.008 0.000 2.876 12 I HA 0.021 4.191 4.170 0.000 0.000 0.264 12 I C 1.029 177.150 176.117 0.006 0.000 1.204 12 I CA 1.010 62.315 61.300 0.008 0.000 1.485 12 I CB 0.231 38.236 38.000 0.007 0.000 1.103 12 I HN 0.620 nan 8.210 nan 0.000 0.446 13 S N 0.413 116.117 115.700 0.005 0.000 2.549 13 S HA 0.588 5.058 4.470 0.000 0.000 0.280 13 S C -0.970 173.632 174.600 0.005 0.000 1.109 13 S CA -0.762 57.441 58.200 0.005 0.000 0.905 13 S CB 1.394 64.596 63.200 0.004 0.000 1.081 13 S HN 0.022 nan 8.310 nan 0.000 0.477 14 I N 2.947 123.519 120.570 0.004 0.000 2.545 14 I HA 0.445 4.615 4.170 0.000 0.000 0.292 14 I C 0.225 176.343 176.117 0.003 0.000 1.040 14 I CA -0.550 60.752 61.300 0.004 0.000 1.068 14 I CB 1.632 39.635 38.000 0.005 0.000 1.251 14 I HN 0.669 nan 8.210 nan 0.000 0.424 15 S N 4.253 119.955 115.700 0.003 0.000 2.578 15 S HA 0.392 4.862 4.470 0.000 0.000 0.283 15 S C 0.594 175.195 174.600 0.002 0.000 1.195 15 S CA -0.417 57.784 58.200 0.002 0.000 1.050 15 S CB 0.766 63.967 63.200 0.002 0.000 1.012 15 S HN 0.572 nan 8.310 nan 0.000 0.511 16 N N 2.038 120.739 118.700 0.002 0.000 2.236 16 N HA 0.102 4.843 4.740 0.000 0.000 0.196 16 N C -0.636 174.875 175.510 0.002 0.000 1.114 16 N CA 0.066 53.117 53.050 0.002 0.000 0.859 16 N CB 0.340 38.828 38.487 0.002 0.000 0.982 16 N HN 0.582 nan 8.380 nan 0.000 0.493 17 Q N 1.496 121.297 119.800 0.002 0.000 2.295 17 Q HA 0.345 4.685 4.340 0.000 0.000 0.259 17 Q C -2.160 173.841 176.000 0.001 0.000 0.976 17 Q CA -1.683 54.121 55.803 0.001 0.000 0.923 17 Q CB 0.369 29.107 28.738 0.001 0.000 1.185 17 Q HN 0.087 nan 8.270 nan 0.000 0.410 18 P HA -0.005 nan 4.420 nan 0.000 0.267 18 P C -0.538 176.763 177.300 0.001 0.000 1.200 18 P CA -0.048 63.053 63.100 0.001 0.000 0.772 18 P CB 0.588 32.288 31.700 0.001 0.000 0.855 19 V N 2.574 122.489 119.914 0.001 0.000 2.539 19 V HA 0.193 4.313 4.120 0.000 0.000 0.292 19 V C 0.581 176.676 176.094 0.001 0.000 1.045 19 V CA -0.582 61.718 62.300 0.001 0.000 0.945 19 V CB 1.284 33.108 31.823 0.001 0.000 0.993 19 V HN 0.516 nan 8.190 nan 0.000 0.464 20 N N 6.596 125.296 118.700 0.000 0.000 2.406 20 N HA 0.167 4.907 4.740 0.000 0.000 0.265 20 N C -1.025 174.485 175.510 0.000 0.000 1.203 20 N CA -1.452 51.598 53.050 0.000 0.000 0.945 20 N CB 0.983 39.470 38.487 0.000 0.000 1.165 20 N HN 0.350 nan 8.380 nan 0.000 0.485 21 P HA -0.235 nan 4.420 nan 0.000 0.218 21 P C 0.435 177.735 177.300 0.000 0.000 1.146 21 P CA 1.352 64.452 63.100 0.000 0.000 0.820 21 P CB 0.260 31.960 31.700 0.000 0.000 0.778 22 R N -0.393 120.107 120.500 0.000 0.000 2.153 22 R HA 0.093 4.433 4.340 0.000 0.000 0.218 22 R C 2.128 178.428 176.300 -0.000 0.000 1.072 22 R CA 0.953 57.053 56.100 -0.000 0.000 0.990 22 R CB -0.704 29.596 30.300 -0.000 0.000 0.889 22 R HN 0.208 nan 8.270 nan 0.000 0.452 23 S N 0.887 116.586 115.700 -0.000 0.000 2.558 23 S HA 0.089 4.559 4.470 0.000 0.000 0.217 23 S C 0.706 175.306 174.600 -0.000 0.000 0.975 23 S CA -0.153 58.047 58.200 -0.000 0.000 0.912 23 S CB 0.083 63.283 63.200 -0.000 0.000 0.776 23 S HN 0.128 nan 8.310 nan 0.000 0.526 24 L N 2.955 124.177 121.223 -0.000 0.000 2.361 24 L HA 0.255 4.595 4.340 0.000 0.000 0.278 24 L C 1.083 177.953 176.870 -0.001 0.000 1.113 24 L CA 0.478 55.318 54.840 -0.000 0.000 0.849 24 L CB 0.896 42.955 42.059 -0.000 0.000 1.155 24 L HN 0.046 nan 8.230 nan 0.000 0.452 25 E N 4.565 124.764 120.200 -0.001 0.000 2.075 25 E HA 0.034 4.384 4.350 0.000 0.000 0.190 25 E C -0.006 176.593 176.600 -0.001 0.000 0.969 25 E CA 0.780 57.180 56.400 -0.001 0.000 0.815 25 E CB 0.542 30.241 29.700 -0.002 0.000 0.776 25 E HN 0.759 nan 8.360 nan 0.000 0.457 26 K N -1.171 119.228 120.400 -0.001 0.000 2.642 26 K HA 0.416 4.736 4.320 0.000 0.000 0.290 26 K C -1.663 174.937 176.600 -0.001 0.000 1.006 26 K CA -0.819 55.467 56.287 -0.001 0.000 0.869 26 K CB 0.841 33.340 32.500 -0.002 0.000 1.499 26 K HN -0.054 nan 8.250 nan 0.000 0.403 27 L N 1.194 122.417 121.223 -0.001 0.000 2.385 27 L HA 0.477 4.817 4.340 0.000 0.000 0.273 27 L C -1.417 175.453 176.870 -0.000 0.000 0.990 27 L CA 0.010 54.850 54.840 -0.000 0.000 0.821 27 L CB 1.966 44.025 42.059 0.001 0.000 1.279 27 L HN 0.760 nan 8.230 nan 0.000 0.412 28 E N 5.773 125.973 120.200 -0.000 0.000 2.171 28 E HA 0.531 4.881 4.350 0.000 0.000 0.271 28 E C -1.114 175.487 176.600 0.001 0.000 0.916 28 E CA -0.463 55.937 56.400 -0.000 0.000 0.774 28 E CB 2.413 32.112 29.700 -0.002 0.000 1.128 28 E HN 0.479 nan 8.360 nan 0.000 0.403 29 I N 4.225 124.797 120.570 0.002 0.000 2.389 29 I HA 0.350 4.520 4.170 0.000 0.000 0.288 29 I C -0.523 175.598 176.117 0.006 0.000 0.999 29 I CA -0.612 60.691 61.300 0.005 0.000 1.129 29 I CB 1.125 39.128 38.000 0.005 0.000 1.288 29 I HN 0.389 nan 8.210 nan 0.000 0.444 30 I N 8.484 129.059 120.570 0.008 0.000 2.405 30 I HA 0.301 4.471 4.170 0.000 0.000 0.280 30 I C -2.143 173.985 176.117 0.018 0.000 1.027 30 I CA -1.923 59.384 61.300 0.012 0.000 1.161 30 I CB 1.180 39.186 38.000 0.010 0.000 1.300 30 I HN 0.250 nan 8.210 nan 0.000 0.463 31 P HA 0.042 nan 4.420 nan 0.000 0.268 31 P C -0.006 177.314 177.300 0.034 0.000 1.208 31 P CA -0.201 62.913 63.100 0.023 0.000 0.777 31 P CB 0.751 32.464 31.700 0.021 0.000 0.875 32 A N 2.371 125.210 122.820 0.031 0.000 2.555 32 A HA 0.381 4.701 4.320 0.000 0.000 0.233 32 A C 0.832 178.448 177.584 0.053 0.000 1.060 32 A CA 0.752 52.812 52.037 0.038 0.000 0.759 32 A CB -0.669 18.346 19.000 0.025 0.000 0.995 32 A HN 0.735 nan 8.150 nan 0.000 0.506 33 S N -0.021 115.724 115.700 0.075 0.000 2.840 33 S HA 0.414 4.884 4.470 0.000 0.000 0.307 33 S C 0.464 175.089 174.600 0.041 0.000 1.180 33 S CA 0.010 58.271 58.200 0.103 0.000 0.846 33 S CB 0.828 64.165 63.200 0.228 0.000 1.233 33 S HN 0.850 nan 8.310 nan 0.000 0.548 34 Q N -0.353 119.420 119.800 -0.045 0.000 2.482 34 Q HA 0.158 4.498 4.340 0.000 0.000 0.209 34 Q C 0.331 176.068 176.000 -0.438 0.000 0.961 34 Q CA 0.909 56.545 55.803 -0.279 0.000 0.945 34 Q CB -0.662 27.823 28.738 -0.423 0.000 1.012 34 Q HN 0.690 nan 8.270 nan 0.000 0.515 35 F N 0.046 119.996 119.950 -0.000 0.000 2.678 35 F HA 0.258 4.785 4.527 -0.000 0.000 0.291 35 F C 0.770 176.570 175.800 -0.000 0.000 1.123 35 F CA -0.470 57.530 58.000 -0.000 0.000 1.395 35 F CB 0.987 39.987 39.000 -0.000 0.000 1.121 35 F HN 0.134 nan 8.300 nan 0.000 0.592 36 c N 3.140 121.835 118.600 0.157 0.000 2.620 36 c HA 0.378 4.948 4.570 0.000 0.000 0.356 36 c C -1.633 172.488 174.090 0.053 0.000 1.082 36 c CA -1.649 54.734 56.329 0.090 0.000 1.293 36 c CB 0.901 43.465 42.510 0.089 0.000 1.836 36 c HN 0.070 nan 8.230 nan 0.000 0.453 37 P HA -0.064 nan 4.420 nan 0.000 0.231 37 P C -0.060 177.250 177.300 0.016 0.000 1.158 37 P CA 0.969 64.078 63.100 0.014 0.000 0.763 37 P CB 0.036 31.739 31.700 0.005 0.000 0.805 38 R N -1.623 118.890 120.500 0.022 0.000 2.888 38 R HA 0.610 4.950 4.340 0.000 0.000 0.266 38 R C -0.861 175.452 176.300 0.021 0.000 1.020 38 R CA -1.185 54.926 56.100 0.018 0.000 0.963 38 R CB 0.925 31.233 30.300 0.014 0.000 1.197 38 R HN -0.344 nan 8.270 nan 0.000 0.481 39 V N 1.525 121.450 119.914 0.017 0.000 2.614 39 V HA 0.120 4.240 4.120 0.000 0.000 0.291 39 V C 0.207 176.310 176.094 0.015 0.000 1.049 39 V CA 0.072 62.382 62.300 0.017 0.000 1.038 39 V CB 0.903 32.734 31.823 0.013 0.000 0.980 39 V HN 0.683 nan 8.190 nan 0.000 0.481 40 E N 4.686 124.895 120.200 0.015 0.000 2.199 40 E HA 0.596 4.946 4.350 0.000 0.000 0.269 40 E C -1.128 175.477 176.600 0.009 0.000 0.899 40 E CA -0.592 55.815 56.400 0.012 0.000 0.772 40 E CB 2.594 32.302 29.700 0.013 0.000 1.155 40 E HN 0.515 nan 8.360 nan 0.000 0.408 41 I N 4.140 124.714 120.570 0.007 0.000 2.436 41 I HA 0.427 4.597 4.170 0.000 0.000 0.289 41 I C -0.518 175.601 176.117 0.003 0.000 1.010 41 I CA -0.615 60.688 61.300 0.005 0.000 1.098 41 I CB 1.286 39.289 38.000 0.004 0.000 1.266 41 I HN 0.343 nan 8.210 nan 0.000 0.434 42 I N 5.441 126.012 120.570 0.002 0.000 2.447 42 I HA 0.535 4.705 4.170 0.000 0.000 0.287 42 I C -0.034 176.083 176.117 0.000 0.000 1.023 42 I CA -0.594 60.707 61.300 0.001 0.000 1.083 42 I CB 2.052 40.052 38.000 0.000 0.000 1.245 42 I HN 0.581 nan 8.210 nan 0.000 0.434 43 A N 4.305 127.125 122.820 0.000 0.000 2.290 43 A HA 0.749 5.069 4.320 0.000 0.000 0.310 43 A C -0.184 177.399 177.584 -0.001 0.000 1.202 43 A CA -0.322 51.715 52.037 0.000 0.000 0.837 43 A CB 0.711 19.711 19.000 0.000 0.000 1.139 43 A HN 0.635 nan 8.150 nan 0.000 0.509 44 T N 4.726 119.280 114.554 -0.001 0.000 2.770 44 T HA 0.458 4.808 4.350 0.000 0.000 0.283 44 T C 0.253 174.952 174.700 -0.001 0.000 0.988 44 T CA -0.469 61.630 62.100 -0.001 0.000 0.957 44 T CB 0.557 69.424 68.868 -0.002 0.000 0.930 44 T HN 0.592 nan 8.240 nan 0.000 0.443 45 M N 2.354 121.954 119.600 -0.001 0.000 2.197 45 M HA 0.395 4.875 4.480 0.000 0.000 0.305 45 M C 1.410 177.709 176.300 -0.001 0.000 1.162 45 M CA -0.458 54.841 55.300 -0.001 0.000 1.099 45 M CB 0.250 32.850 32.600 -0.001 0.000 1.430 45 M HN 0.499 nan 8.290 nan 0.000 0.481 46 K N 0.204 120.603 120.400 -0.001 0.000 2.296 46 K HA 0.046 4.366 4.320 0.000 0.000 0.200 46 K C 0.153 176.753 176.600 -0.001 0.000 1.048 46 K CA 0.955 57.241 56.287 -0.001 0.000 0.966 46 K CB 0.347 32.847 32.500 -0.001 0.000 0.754 46 K HN 0.478 nan 8.250 nan 0.000 0.466 47 K N -0.392 120.007 120.400 -0.001 0.000 2.439 47 K HA 0.311 4.631 4.320 0.000 0.000 0.260 47 K C -0.582 176.018 176.600 -0.001 0.000 1.032 47 K CA -0.881 55.405 56.287 -0.001 0.000 0.882 47 K CB 1.886 34.385 32.500 -0.001 0.000 1.420 47 K HN -0.243 nan 8.250 nan 0.000 0.455 48 K N -0.219 120.180 120.400 -0.001 0.000 3.349 48 K HA -0.240 4.080 4.320 0.000 0.000 0.310 48 K C 0.502 177.101 176.600 -0.001 0.000 1.267 48 K CA 0.673 56.959 56.287 -0.001 0.000 0.920 48 K CB -1.612 30.888 32.500 -0.001 0.000 1.240 48 K HN 1.139 nan 8.250 nan 0.000 0.453 49 G N 1.228 110.027 108.800 -0.001 0.000 2.187 49 G HA2 -0.388 3.572 3.960 0.000 0.000 0.261 49 G HA3 -0.388 3.572 3.960 0.000 0.000 0.261 49 G C -0.100 174.800 174.900 -0.001 0.000 1.000 49 G CA 0.942 46.041 45.100 -0.002 0.000 0.718 49 G HN 0.620 nan 8.290 nan 0.000 0.519 50 E N 0.232 120.431 120.200 -0.001 0.000 2.338 50 E HA 0.549 4.899 4.350 0.000 0.000 0.272 50 E C 0.348 176.947 176.600 -0.001 0.000 1.029 50 E CA -0.140 56.260 56.400 -0.001 0.000 0.872 50 E CB 0.354 30.054 29.700 -0.001 0.000 1.015 50 E HN 0.352 nan 8.360 nan 0.000 0.417 51 K N 2.975 123.375 120.400 -0.001 0.000 2.477 51 K HA 0.479 4.800 4.320 0.000 0.000 0.255 51 K C -0.971 175.629 176.600 -0.000 0.000 0.952 51 K CA -0.930 55.356 56.287 -0.001 0.000 0.826 51 K CB 2.193 34.692 32.500 -0.001 0.000 1.331 51 K HN 0.370 nan 8.250 nan 0.000 0.437 52 R N 1.732 122.232 120.500 0.000 0.000 2.522 52 R HA 0.315 4.655 4.340 0.000 0.000 0.283 52 R C -1.499 174.802 176.300 0.001 0.000 1.074 52 R CA -0.544 55.556 56.100 0.001 0.000 0.925 52 R CB 1.106 31.407 30.300 0.001 0.000 1.205 52 R HN 0.718 nan 8.270 nan 0.000 0.436 53 c N 5.688 124.289 118.600 0.002 0.000 2.499 53 c HA 0.405 4.975 4.570 0.000 0.000 0.386 53 c C 0.327 174.419 174.090 0.003 0.000 1.293 53 c CA -0.408 55.923 56.329 0.003 0.000 1.884 53 c CB -0.513 41.999 42.510 0.004 0.000 2.509 53 c HN 0.575 nan 8.230 nan 0.000 0.566 54 L N 3.442 124.667 121.223 0.003 0.000 2.334 54 L HA 0.444 4.784 4.340 0.000 0.000 0.270 54 L C 0.287 177.159 176.870 0.004 0.000 1.018 54 L CA -0.572 54.270 54.840 0.003 0.000 0.811 54 L CB 0.604 42.665 42.059 0.003 0.000 1.271 54 L HN 0.573 nan 8.230 nan 0.000 0.443 55 N N 3.059 121.761 118.700 0.004 0.000 2.405 55 N HA 0.110 4.850 4.740 0.000 0.000 0.260 55 N C -1.698 173.814 175.510 0.004 0.000 1.152 55 N CA -1.705 51.347 53.050 0.004 0.000 0.948 55 N CB 1.200 39.689 38.487 0.003 0.000 1.111 55 N HN 0.344 nan 8.380 nan 0.000 0.485 56 P HA -0.038 nan 4.420 nan 0.000 0.222 56 P C -0.182 177.120 177.300 0.004 0.000 1.153 56 P CA 0.926 64.029 63.100 0.005 0.000 0.798 56 P CB 0.475 32.179 31.700 0.006 0.000 0.796 57 E N 0.301 120.503 120.200 0.004 0.000 2.296 57 E HA 0.148 4.498 4.350 0.000 0.000 0.196 57 E C 0.134 176.736 176.600 0.003 0.000 1.143 57 E CA 0.054 56.456 56.400 0.003 0.000 1.145 57 E CB -0.314 29.388 29.700 0.003 0.000 1.215 57 E HN 0.052 nan 8.360 nan 0.000 0.447 58 S N 1.037 116.738 115.700 0.003 0.000 2.659 58 S HA 0.217 4.687 4.470 0.000 0.000 0.312 58 S C 0.961 175.562 174.600 0.002 0.000 1.114 58 S CA -0.707 57.495 58.200 0.002 0.000 1.063 58 S CB 0.642 63.844 63.200 0.002 0.000 0.996 58 S HN -0.159 nan 8.310 nan 0.000 0.478 59 K N 3.262 123.663 120.400 0.002 0.000 2.152 59 K HA -0.050 4.270 4.320 0.000 0.000 0.206 59 K C 2.144 178.746 176.600 0.002 0.000 1.048 59 K CA 1.473 57.761 56.287 0.002 0.000 0.933 59 K CB -0.888 31.613 32.500 0.002 0.000 0.721 59 K HN 0.689 nan 8.250 nan 0.000 0.447 60 A N 1.785 124.606 122.820 0.002 0.000 1.940 60 A HA -0.142 4.178 4.320 0.000 0.000 0.219 60 A C 2.061 179.646 177.584 0.002 0.000 1.176 60 A CA 1.183 53.221 52.037 0.002 0.000 0.631 60 A CB -0.425 18.576 19.000 0.001 0.000 0.814 60 A HN 0.126 nan 8.150 nan 0.000 0.446 61 I N -0.168 120.403 120.570 0.002 0.000 2.614 61 I HA -0.163 4.007 4.170 0.000 0.000 0.258 61 I C 1.673 177.791 176.117 0.002 0.000 1.189 61 I CA 1.369 62.670 61.300 0.002 0.000 1.462 61 I CB -1.016 36.986 38.000 0.002 0.000 1.092 61 I HN 0.389 nan 8.210 nan 0.000 0.442 62 K N 0.298 120.699 120.400 0.002 0.000 2.444 62 K HA 0.048 4.368 4.320 0.000 0.000 0.193 62 K C 1.535 178.136 176.600 0.002 0.000 1.024 62 K CA 0.120 56.408 56.287 0.002 0.000 1.077 62 K CB 0.091 32.592 32.500 0.002 0.000 0.833 62 K HN 0.436 nan 8.250 nan 0.000 0.517 63 N N 0.574 119.275 118.700 0.001 0.000 2.148 63 N HA -0.039 4.701 4.740 0.000 0.000 0.186 63 N C 0.882 176.393 175.510 0.001 0.000 1.031 63 N CA 1.387 54.437 53.050 0.001 0.000 0.848 63 N CB 0.267 38.755 38.487 0.001 0.000 1.005 63 N HN 0.021 nan 8.380 nan 0.000 0.427 64 L N 0.000 121.224 121.223 0.001 0.000 0.000 64 L HA 0.000 4.340 4.340 0.000 0.000 0.000 64 L CA 0.000 nan 54.840 nan 0.000 0.000 64 L CB 0.000 nan 42.059 nan 0.000 0.000 64 L HN 0.000 nan 8.230 nan 0.000 0.000