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 3cqz_1_L DATA FIRST_RESID 26 DATA SEQUENCE TLKYICAECS SKLSLSRTDA VRCXXCGHRI LLKARTKRLV QFEAR 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.686 174.700 -0.023 0.000 1.109 26 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 26 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 27 L N -0.215 120.989 121.223 -0.031 0.000 2.960 27 L HA 0.693 5.033 4.340 0.000 0.000 0.214 27 L C 1.227 178.027 176.870 -0.115 0.000 1.481 27 L CA -0.226 54.582 54.840 -0.054 0.000 2.561 27 L CB -1.025 41.017 42.059 -0.029 0.000 2.413 27 L HN 0.573 nan 8.230 nan 0.000 0.875 28 K N -1.377 118.924 120.400 -0.166 0.000 2.410 28 K HA 0.294 4.614 4.320 0.000 0.000 0.204 28 K C -0.610 175.646 176.600 -0.572 0.000 1.268 28 K CA 0.291 56.311 56.287 -0.445 0.000 0.896 28 K CB 0.639 32.768 32.500 -0.619 0.000 1.401 28 K HN 0.207 nan 8.250 nan 0.000 0.479 29 Y N 0.961 121.268 120.300 0.012 0.000 2.361 29 Y HA 0.412 4.961 4.550 -0.000 0.000 0.337 29 Y C -0.053 175.857 175.900 0.017 0.000 0.965 29 Y CA -1.215 56.894 58.100 0.015 0.000 1.091 29 Y CB 1.092 39.561 38.460 0.015 0.000 1.182 29 Y HN -0.129 nan 8.280 nan 0.000 0.450 30 I N 1.705 122.370 120.570 0.157 0.000 3.211 30 I HA 0.248 4.418 4.170 0.000 0.000 0.297 30 I C -0.019 176.170 176.117 0.119 0.000 1.095 30 I CA -0.484 60.880 61.300 0.106 0.000 1.239 30 I CB 0.648 38.690 38.000 0.071 0.000 1.455 30 I HN 0.579 nan 8.210 nan 0.000 0.630 31 C N 2.404 121.755 119.300 0.085 0.000 2.379 31 C HA 0.684 5.144 4.460 0.000 0.000 0.323 31 C C 1.513 176.547 174.990 0.072 0.000 1.262 31 C CA -0.241 58.829 59.018 0.088 0.000 1.581 31 C CB 0.424 28.209 27.740 0.076 0.000 2.221 31 C HN 0.961 nan 8.230 nan 0.000 0.497 32 A N 4.037 126.925 122.820 0.114 0.000 1.881 32 A HA -0.137 4.183 4.320 0.000 0.000 0.219 32 A C 0.872 178.440 177.584 -0.026 0.000 1.215 32 A CA 2.222 54.309 52.037 0.083 0.000 0.648 32 A CB -0.660 18.463 19.000 0.205 0.000 0.832 32 A HN 0.972 nan 8.150 nan 0.000 0.455 33 E N -3.270 116.846 120.200 -0.140 0.000 2.281 33 E HA 0.437 4.787 4.350 0.000 0.000 0.257 33 E C 0.665 177.213 176.600 -0.087 0.000 0.971 33 E CA -0.443 55.855 56.400 -0.170 0.000 0.839 33 E CB 1.014 30.519 29.700 -0.324 0.000 1.238 33 E HN 1.241 nan 8.360 nan 0.000 0.412 34 C N 0.038 119.298 119.300 -0.066 0.000 5.392 34 C HA -0.297 4.163 4.460 0.000 0.000 0.304 34 C C 1.166 176.151 174.990 -0.008 0.000 2.150 34 C CA 0.698 59.698 59.018 -0.030 0.000 1.997 34 C CB -2.853 24.874 27.740 -0.022 0.000 2.789 34 C HN 1.230 nan 8.230 nan 0.000 0.461 35 S N -0.442 115.257 115.700 -0.002 0.000 3.358 35 S HA -0.244 4.226 4.470 0.000 0.000 0.309 35 S C 0.257 174.871 174.600 0.022 0.000 1.247 35 S CA 1.409 59.616 58.200 0.011 0.000 0.961 35 S CB -2.094 61.109 63.200 0.004 0.000 1.074 35 S HN 2.349 nan 8.310 nan 0.000 0.625 36 S N 1.595 117.312 115.700 0.028 0.000 2.488 36 S HA 0.270 4.740 4.470 0.000 0.000 0.278 36 S C 0.249 174.876 174.600 0.047 0.000 1.259 36 S CA -0.290 57.929 58.200 0.033 0.000 1.061 36 S CB 0.268 63.488 63.200 0.032 0.000 0.910 36 S HN 0.358 nan 8.310 nan 0.000 0.491 37 K N 3.738 124.162 120.400 0.040 0.000 2.350 37 K HA 0.486 4.806 4.320 0.000 0.000 0.279 37 K C -0.370 176.264 176.600 0.056 0.000 1.027 37 K CA -0.115 56.200 56.287 0.047 0.000 0.969 37 K CB 0.700 33.217 32.500 0.028 0.000 0.954 37 K HN 0.571 nan 8.250 nan 0.000 0.474 38 L N 0.609 121.881 121.223 0.083 0.000 2.600 38 L HA 0.489 4.829 4.340 0.000 0.000 0.257 38 L C -1.607 175.350 176.870 0.146 0.000 1.048 38 L CA -0.407 54.494 54.840 0.102 0.000 0.869 38 L CB 2.477 44.602 42.059 0.110 0.000 1.482 38 L HN 0.671 nan 8.230 nan 0.000 0.408 39 S N 1.673 117.459 115.700 0.144 0.000 2.582 39 S HA 0.735 5.205 4.470 0.000 0.000 0.287 39 S C -1.947 172.733 174.600 0.133 0.000 1.146 39 S CA -0.441 57.868 58.200 0.182 0.000 0.941 39 S CB 0.790 64.041 63.200 0.086 0.000 1.115 39 S HN 0.572 nan 8.310 nan 0.000 0.458 40 L N 2.778 124.095 121.223 0.156 0.000 2.506 40 L HA 0.823 5.163 4.340 0.000 0.000 0.257 40 L C -0.727 176.192 176.870 0.083 0.000 0.964 40 L CA -0.470 54.419 54.840 0.083 0.000 0.836 40 L CB 2.464 44.547 42.059 0.040 0.000 1.384 40 L HN 0.683 nan 8.230 nan 0.000 0.410 41 S N -0.026 115.706 115.700 0.055 0.000 2.606 41 S HA 0.265 4.735 4.470 0.000 0.000 0.290 41 S C -0.322 174.295 174.600 0.029 0.000 1.103 41 S CA -0.808 57.418 58.200 0.044 0.000 0.870 41 S CB 1.935 65.177 63.200 0.070 0.000 1.077 41 S HN 0.642 nan 8.310 nan 0.000 0.448 42 R N 0.910 121.421 120.500 0.019 0.000 2.328 42 R HA 0.104 4.444 4.340 0.000 0.000 0.206 42 R C -0.208 176.094 176.300 0.003 0.000 0.990 42 R CA 0.424 56.530 56.100 0.010 0.000 1.085 42 R CB -0.136 30.168 30.300 0.007 0.000 0.998 42 R HN 0.421 nan 8.270 nan 0.000 0.484 43 T N 0.201 114.760 114.554 0.008 0.000 2.758 43 T HA 0.175 4.525 4.350 0.000 0.000 0.285 43 T C -0.419 174.286 174.700 0.008 0.000 0.981 43 T CA -0.582 61.521 62.100 0.005 0.000 0.965 43 T CB 2.134 71.007 68.868 0.007 0.000 0.927 43 T HN 0.025 nan 8.240 nan 0.000 0.448 44 D N 1.117 121.517 120.400 0.000 0.000 2.475 44 D HA 0.685 5.325 4.640 0.000 0.000 0.286 44 D C 0.408 176.696 176.300 -0.020 0.000 1.205 44 D CA -0.340 53.655 54.000 -0.008 0.000 1.092 44 D CB 0.590 41.385 40.800 -0.008 0.000 1.147 44 D HN 0.642 nan 8.370 nan 0.000 0.575 45 A N -0.618 122.187 122.820 -0.025 0.000 2.287 45 A HA 0.393 4.713 4.320 0.000 0.000 0.273 45 A C -0.412 177.141 177.584 -0.052 0.000 1.091 45 A CA -0.586 51.430 52.037 -0.036 0.000 0.817 45 A CB 0.505 19.487 19.000 -0.031 0.000 1.069 45 A HN 0.336 nan 8.150 nan 0.000 0.492 46 V N 1.774 121.646 119.914 -0.070 0.000 2.324 46 V HA 0.299 4.419 4.120 0.000 0.000 0.244 46 V C 0.658 176.694 176.094 -0.096 0.000 1.144 46 V CA 0.631 62.870 62.300 -0.103 0.000 1.158 46 V CB -1.824 29.927 31.823 -0.120 0.000 1.254 46 V HN 0.909 nan 8.190 nan 0.000 0.492 47 R N 2.215 122.668 120.500 -0.079 0.000 3.132 47 R HA 0.739 5.079 4.340 0.000 0.000 0.257 47 R C -1.061 175.223 176.300 -0.026 0.000 1.203 47 R CA -0.381 55.686 56.100 -0.055 0.000 1.008 47 R CB 1.547 31.825 30.300 -0.037 0.000 1.378 47 R HN 0.575 nan 8.270 nan 0.000 0.448 52 G N 1.352 110.186 108.800 0.056 0.000 2.148 52 G HA2 -0.192 3.768 3.960 0.000 0.000 0.254 52 G HA3 -0.192 3.768 3.960 0.000 0.000 0.254 52 G C -0.195 174.749 174.900 0.074 0.000 0.981 52 G CA 1.105 46.234 45.100 0.047 0.000 0.670 52 G HN 1.344 nan 8.290 nan 0.000 0.528 53 H N 0.058 119.122 119.070 -0.009 0.000 2.732 53 H HA 0.566 5.122 4.556 0.000 0.000 0.351 53 H C 1.504 176.821 175.328 -0.019 0.000 1.090 53 H CA 0.120 56.162 56.048 -0.011 0.000 1.431 53 H CB 0.482 30.239 29.762 -0.007 0.000 1.447 53 H HN 0.240 nan 8.280 nan 0.000 0.582 54 R N 3.947 124.160 120.500 -0.480 0.000 2.507 54 R HA 0.288 4.628 4.340 0.000 0.000 0.298 54 R C -0.370 175.745 176.300 -0.308 0.000 0.999 54 R CA 0.020 55.942 56.100 -0.297 0.000 1.082 54 R CB 0.318 30.484 30.300 -0.224 0.000 1.246 54 R HN 0.467 nan 8.270 nan 0.000 0.553 55 I N 1.793 122.140 120.570 -0.373 0.000 2.382 55 I HA 0.311 4.481 4.170 0.000 0.000 0.286 55 I C -0.654 175.477 176.117 0.023 0.000 1.002 55 I CA -0.584 60.638 61.300 -0.129 0.000 1.135 55 I CB 1.409 39.388 38.000 -0.035 0.000 1.288 55 I HN -0.119 nan 8.210 nan 0.000 0.448 56 L N 6.916 128.126 121.223 -0.022 0.000 2.362 56 L HA 0.639 4.979 4.340 0.000 0.000 0.271 56 L C -0.822 176.083 176.870 0.058 0.000 1.002 56 L CA -0.810 54.032 54.840 0.004 0.000 0.818 56 L CB 2.102 44.081 42.059 -0.132 0.000 1.298 56 L HN 0.411 nan 8.230 nan 0.000 0.420 57 L N 2.308 123.610 121.223 0.132 0.000 2.317 57 L HA 0.481 4.821 4.340 0.000 0.000 0.281 57 L C 0.091 177.118 176.870 0.262 0.000 1.024 57 L CA -0.686 54.249 54.840 0.159 0.000 0.810 57 L CB 1.641 43.762 42.059 0.103 0.000 1.240 57 L HN 0.480 nan 8.230 nan 0.000 0.427 58 K N 1.864 122.408 120.400 0.240 0.000 2.350 58 K HA 0.442 4.762 4.320 0.000 0.000 0.279 58 K C -0.068 176.548 176.600 0.025 0.000 1.027 58 K CA -0.311 56.042 56.287 0.110 0.000 0.969 58 K CB 1.297 33.837 32.500 0.068 0.000 0.954 58 K HN 0.729 nan 8.250 nan 0.000 0.474 59 A N 3.602 126.395 122.820 -0.045 0.000 2.366 59 A HA 0.131 4.451 4.320 0.000 0.000 0.249 59 A C 0.310 177.879 177.584 -0.025 0.000 1.084 59 A CA -0.301 51.721 52.037 -0.026 0.000 0.794 59 A CB 0.360 19.335 19.000 -0.042 0.000 1.034 59 A HN 0.871 nan 8.150 nan 0.000 0.491 60 R N 0.315 120.812 120.500 -0.005 0.000 2.698 60 R HA 0.111 4.451 4.340 0.000 0.000 0.266 60 R C 0.296 176.590 176.300 -0.011 0.000 1.026 60 R CA 0.787 56.888 56.100 0.002 0.000 1.102 60 R CB 0.154 30.463 30.300 0.014 0.000 0.978 60 R HN 0.865 nan 8.270 nan 0.000 0.436 61 T N 1.526 116.076 114.554 -0.007 0.000 2.900 61 T HA 0.104 4.454 4.350 0.000 0.000 0.307 61 T C 0.884 175.580 174.700 -0.007 0.000 1.065 61 T CA -0.685 61.407 62.100 -0.014 0.000 1.105 61 T CB 0.847 69.708 68.868 -0.012 0.000 0.979 61 T HN 0.526 nan 8.240 nan 0.000 0.544 62 K N 1.111 121.504 120.400 -0.012 0.000 2.486 62 K HA 0.024 4.344 4.320 0.000 0.000 0.194 62 K C 2.091 178.688 176.600 -0.004 0.000 1.033 62 K CA 0.255 56.538 56.287 -0.007 0.000 1.004 62 K CB -0.160 32.333 32.500 -0.011 0.000 0.798 62 K HN 0.607 nan 8.250 nan 0.000 0.495 63 R N 0.662 121.158 120.500 -0.007 0.000 2.170 63 R HA -0.104 4.236 4.340 0.000 0.000 0.242 63 R C -0.005 176.291 176.300 -0.006 0.000 1.145 63 R CA 0.266 56.361 56.100 -0.009 0.000 0.984 63 R CB -0.473 29.819 30.300 -0.013 0.000 0.869 63 R HN 0.036 nan 8.270 nan 0.000 0.455 64 L N -0.161 121.065 121.223 0.005 0.000 2.912 64 L HA -0.160 4.180 4.340 0.000 0.000 0.582 64 L C -0.910 175.961 176.870 0.003 0.000 1.001 64 L CA 0.417 55.267 54.840 0.016 0.000 1.305 64 L CB -0.424 41.643 42.059 0.014 0.000 1.620 64 L HN -0.124 nan 8.230 nan 0.000 0.785 65 V N 3.144 123.071 119.914 0.023 0.000 2.539 65 V HA 0.607 4.727 4.120 0.000 0.000 0.292 65 V C 0.384 176.430 176.094 -0.079 0.000 1.045 65 V CA -0.619 61.644 62.300 -0.062 0.000 0.945 65 V CB 1.602 33.382 31.823 -0.072 0.000 0.993 65 V HN 0.774 nan 8.190 nan 0.000 0.464 66 Q N 1.961 121.627 119.800 -0.224 0.000 2.256 66 Q HA 0.637 4.977 4.340 0.000 0.000 0.257 66 Q C -1.731 174.030 176.000 -0.399 0.000 0.936 66 Q CA -0.360 55.347 55.803 -0.161 0.000 0.903 66 Q CB 1.386 30.063 28.738 -0.103 0.000 1.263 66 Q HN 0.689 nan 8.270 nan 0.000 0.440 67 F N 1.166 121.115 119.950 -0.001 0.000 2.532 67 F HA 0.267 4.794 4.527 0.000 0.000 0.321 67 F C 0.978 176.778 175.800 -0.000 0.000 1.089 67 F CA -0.649 57.350 58.000 -0.000 0.000 0.926 67 F CB 1.863 40.863 39.000 -0.000 0.000 1.168 67 F HN 0.654 nan 8.300 nan 0.000 0.459 68 E N 2.027 122.326 120.200 0.165 0.000 2.478 68 E HA 0.168 4.518 4.350 0.000 0.000 0.194 68 E C 1.027 177.681 176.600 0.089 0.000 1.045 68 E CA 0.667 57.120 56.400 0.090 0.000 0.868 68 E CB 0.100 29.831 29.700 0.051 0.000 0.885 68 E HN 0.830 nan 8.360 nan 0.000 0.505 69 A N 0.937 123.827 122.820 0.117 0.000 2.826 69 A HA -0.268 4.052 4.320 0.000 0.000 0.274 69 A C 0.283 177.894 177.584 0.046 0.000 1.443 69 A CA 1.455 53.534 52.037 0.069 0.000 0.833 69 A CB -1.681 17.351 19.000 0.053 0.000 1.023 69 A HN 0.264 nan 8.150 nan 0.000 0.600 70 R N 0.000 120.532 120.500 0.053 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.122 56.100 0.037 0.000 0.921 70 R CB 0.000 30.320 30.300 0.033 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535