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 3ep6_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRXXX XXXXGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.684 177.584 0.167 0.000 1.274 4 A CA 0.000 52.104 52.037 0.111 0.000 0.836 4 A CB 0.000 19.043 19.000 0.071 0.000 0.831 5 H N 1.996 121.129 119.070 0.105 0.000 2.928 5 H HA 0.443 5.009 4.556 0.017 0.000 0.338 5 H C -1.395 174.066 175.328 0.221 0.000 1.047 5 H CA 1.312 57.440 56.048 0.134 0.000 1.435 5 H CB 0.458 30.272 29.762 0.088 0.000 1.428 5 H HN 0.680 nan 8.280 nan 0.000 0.590 6 F N 6.422 126.065 119.950 -0.512 0.000 2.596 6 F HA 0.360 4.896 4.527 0.016 0.000 0.311 6 F C -2.279 173.321 175.800 -0.333 0.000 1.116 6 F CA -1.049 56.746 58.000 -0.343 0.000 0.957 6 F CB 1.304 40.218 39.000 -0.143 0.000 1.250 6 F HN 0.452 nan 8.300 nan 0.000 0.444 7 F N 4.886 124.031 119.950 -1.343 0.000 2.539 7 F HA 0.464 5.004 4.527 0.023 0.000 0.318 7 F C -0.877 174.236 175.800 -1.145 0.000 1.135 7 F CA -0.613 56.835 58.000 -0.919 0.000 0.915 7 F CB 1.410 40.136 39.000 -0.457 0.000 1.176 7 F HN 0.527 nan 8.300 nan 0.000 0.440 8 E N 3.593 123.020 120.200 -1.289 0.000 2.003 8 E HA 0.319 4.685 4.350 0.027 0.000 0.279 8 E C 0.945 177.198 176.600 -0.578 0.000 1.132 8 E CA 0.334 56.321 56.400 -0.689 0.000 0.888 8 E CB 0.941 30.455 29.700 -0.310 0.000 1.056 8 E HN 0.791 nan 8.360 nan 0.000 0.399 9 G N 3.430 112.116 108.800 -0.190 0.000 2.448 9 G HA2 -0.131 3.845 3.960 0.027 0.000 0.218 9 G HA3 -0.131 3.845 3.960 0.027 0.000 0.218 9 G C 0.515 175.415 174.900 -0.000 0.000 1.135 9 G CA 0.219 45.344 45.100 0.041 0.000 0.784 9 G HN 0.523 nan 8.290 nan 0.000 0.543 10 T N 1.965 116.499 114.554 -0.032 0.000 2.871 10 T HA 0.249 4.615 4.350 0.027 0.000 0.296 10 T C -0.080 174.605 174.700 -0.026 0.000 0.998 10 T CA 0.481 62.573 62.100 -0.013 0.000 1.162 10 T CB 0.940 69.805 68.868 -0.004 0.000 0.947 10 T HN 0.370 nan 8.240 nan 0.000 0.536 11 E N 2.066 122.263 120.200 -0.005 0.000 2.222 11 E HA 0.377 4.743 4.350 0.027 0.000 0.272 11 E C -0.278 176.318 176.600 -0.006 0.000 0.982 11 E CA -0.870 55.527 56.400 -0.005 0.000 0.842 11 E CB 1.238 30.944 29.700 0.009 0.000 1.144 11 E HN 0.429 nan 8.360 nan 0.000 0.397 12 K N 1.594 121.989 120.400 -0.009 0.000 2.213 12 K HA 0.418 4.755 4.320 0.027 0.000 0.270 12 K C -1.112 175.487 176.600 -0.002 0.000 1.002 12 K CA -0.782 55.501 56.287 -0.006 0.000 0.868 12 K CB 1.014 33.508 32.500 -0.009 0.000 1.093 12 K HN 0.189 nan 8.250 nan 0.000 0.454 13 L N 4.296 125.520 121.223 0.001 0.000 2.341 13 L HA 0.504 4.861 4.340 0.027 0.000 0.278 13 L C -1.752 175.120 176.870 0.003 0.000 1.005 13 L CA -0.911 53.931 54.840 0.002 0.000 0.818 13 L CB 1.489 43.552 42.059 0.007 0.000 1.259 13 L HN 0.554 nan 8.230 nan 0.000 0.418 14 L N 4.579 125.802 121.223 -0.001 0.000 2.376 14 L HA 0.613 4.970 4.340 0.027 0.000 0.275 14 L C -1.052 175.815 176.870 -0.006 0.000 0.987 14 L CA 0.014 54.855 54.840 0.001 0.000 0.828 14 L CB 1.638 43.699 42.059 0.003 0.000 1.249 14 L HN 0.791 nan 8.230 nan 0.000 0.409 15 E N 4.245 124.448 120.200 0.004 0.000 2.218 15 E HA 0.657 5.024 4.350 0.027 0.000 0.263 15 E C -1.956 174.644 176.600 0.000 0.000 0.879 15 E CA -0.647 55.754 56.400 0.001 0.000 0.762 15 E CB 1.834 31.571 29.700 0.062 0.000 1.166 15 E HN 0.490 nan 8.360 nan 0.000 0.415 16 V N 4.380 124.243 119.914 -0.086 0.000 2.588 16 V HA 0.451 4.587 4.120 0.027 0.000 0.304 16 V C -1.143 174.779 176.094 -0.285 0.000 1.042 16 V CA -0.788 61.397 62.300 -0.191 0.000 0.877 16 V CB 1.335 32.945 31.823 -0.355 0.000 0.996 16 V HN 0.661 nan 8.190 nan 0.000 0.425 17 W N 3.658 124.768 121.300 -0.315 0.000 2.475 17 W HA 0.758 5.434 4.660 0.027 0.000 0.317 17 W C -0.490 175.851 176.519 -0.297 0.000 1.046 17 W CA -0.399 56.842 57.345 -0.172 0.000 1.215 17 W CB 1.415 30.830 29.460 -0.074 0.000 1.335 17 W HN 0.377 nan 8.180 nan 0.000 0.471 18 F N 1.751 121.827 119.950 0.210 0.000 2.457 18 F HA 0.744 5.288 4.527 0.027 0.000 0.330 18 F C 0.809 176.693 175.800 0.140 0.000 1.069 18 F CA -0.426 57.658 58.000 0.141 0.000 1.009 18 F CB 1.563 40.614 39.000 0.085 0.000 1.276 18 F HN 0.088 nan 8.300 nan 0.000 0.492 19 S N -0.371 115.523 115.700 0.323 0.000 2.643 19 S HA 0.736 5.222 4.470 0.027 0.000 0.270 19 S C -1.067 173.626 174.600 0.155 0.000 1.166 19 S CA -1.126 57.192 58.200 0.196 0.000 0.815 19 S CB 2.355 65.636 63.200 0.136 0.000 1.139 19 S HN 0.458 nan 8.310 nan 0.000 0.472 29 S N -0.861 114.822 115.700 -0.027 0.000 2.461 29 S HA 0.281 4.768 4.470 0.027 0.000 0.228 29 S C 2.028 176.624 174.600 -0.006 0.000 1.005 29 S CA 1.654 59.844 58.200 -0.016 0.000 0.942 29 S CB -0.067 63.121 63.200 -0.020 0.000 0.776 29 S HN 2.382 nan 8.310 nan 0.000 0.514 30 G N 1.740 110.534 108.800 -0.010 0.000 2.153 30 G HA2 -0.220 3.756 3.960 0.027 0.000 0.252 30 G HA3 -0.220 3.756 3.960 0.027 0.000 0.252 30 G C -0.362 174.547 174.900 0.014 0.000 0.994 30 G CA 0.351 45.456 45.100 0.007 0.000 0.698 30 G HN 0.505 nan 8.290 nan 0.000 0.521 31 D N -0.688 119.711 120.400 -0.001 0.000 2.763 31 D HA 0.351 5.007 4.640 0.027 0.000 0.235 31 D C 1.499 177.801 176.300 0.002 0.000 1.334 31 D CA -0.703 53.304 54.000 0.012 0.000 0.950 31 D CB 0.983 41.795 40.800 0.020 0.000 1.433 31 D HN -0.017 nan 8.370 nan 0.000 0.580 32 L N 2.803 124.034 121.223 0.014 0.000 2.265 32 L HA -0.053 4.304 4.340 0.027 0.000 0.215 32 L C 2.192 179.144 176.870 0.136 0.000 1.117 32 L CA 0.803 55.668 54.840 0.043 0.000 0.782 32 L CB -0.053 42.057 42.059 0.086 0.000 0.914 32 L HN 0.233 nan 8.230 nan 0.000 0.441 33 R N -0.945 119.626 120.500 0.118 0.000 2.328 33 R HA -0.065 4.292 4.340 0.027 0.000 0.207 33 R C 1.943 178.313 176.300 0.116 0.000 1.056 33 R CA 0.925 57.118 56.100 0.155 0.000 1.016 33 R CB -0.319 30.043 30.300 0.103 0.000 0.872 33 R HN 0.251 nan 8.270 nan 0.000 0.471 34 T N 0.991 115.577 114.554 0.052 0.000 3.023 34 T HA 0.081 4.447 4.350 0.027 0.000 0.266 34 T C 0.841 175.519 174.700 -0.037 0.000 1.093 34 T CA 0.427 62.531 62.100 0.005 0.000 1.129 34 T CB 0.039 68.894 68.868 -0.021 0.000 0.899 34 T HN 0.097 nan 8.240 nan 0.000 0.491 35 I N 4.496 125.024 120.570 -0.070 0.000 2.664 35 I HA 0.076 4.262 4.170 0.027 0.000 0.284 35 I C -1.795 174.184 176.117 -0.230 0.000 1.154 35 I CA -1.721 59.413 61.300 -0.277 0.000 1.402 35 I CB 0.364 38.011 38.000 -0.588 0.000 1.395 35 I HN 0.038 nan 8.210 nan 0.000 0.545 36 P HA 0.039 nan 4.420 nan 0.000 0.272 36 P C 0.302 177.546 177.300 -0.094 0.000 1.230 36 P CA -0.461 62.581 63.100 -0.098 0.000 0.788 36 P CB 0.850 32.497 31.700 -0.089 0.000 0.949 37 R N 2.177 122.737 120.500 0.101 0.000 2.103 37 R HA -0.157 4.199 4.340 0.027 0.000 0.242 37 R C 2.038 178.399 176.300 0.102 0.000 1.142 37 R CA 2.498 58.725 56.100 0.212 0.000 0.960 37 R CB -1.508 28.906 30.300 0.191 0.000 0.858 37 R HN 0.427 nan 8.270 nan 0.000 0.439 38 S N 0.715 116.427 115.700 0.020 0.000 2.374 38 S HA -0.153 4.333 4.470 0.027 0.000 0.227 38 S C 1.606 176.176 174.600 -0.049 0.000 1.037 38 S CA 1.554 59.749 58.200 -0.008 0.000 1.024 38 S CB -0.292 62.890 63.200 -0.029 0.000 0.861 38 S HN 0.414 nan 8.310 nan 0.000 0.456 39 E N 0.121 120.229 120.200 -0.154 0.000 2.106 39 E HA -0.087 4.279 4.350 0.027 0.000 0.192 39 E C 1.784 178.273 176.600 -0.185 0.000 0.984 39 E CA 0.736 56.990 56.400 -0.243 0.000 0.806 39 E CB -0.261 29.175 29.700 -0.440 0.000 0.750 39 E HN 0.717 nan 8.360 nan 0.000 0.458 40 W N 1.705 122.960 121.300 -0.075 0.000 2.388 40 W HA -0.134 4.543 4.660 0.028 0.000 0.294 40 W C 1.969 178.431 176.519 -0.096 0.000 1.212 40 W CA 0.318 57.591 57.345 -0.121 0.000 1.271 40 W CB 0.002 29.333 29.460 -0.214 0.000 1.126 40 W HN 0.011 nan 8.180 nan 0.000 0.535 41 D N 0.436 120.935 120.400 0.164 0.000 2.117 41 D HA -0.169 4.487 4.640 0.027 0.000 0.197 41 D C 2.014 178.350 176.300 0.060 0.000 0.987 41 D CA 1.431 55.486 54.000 0.091 0.000 0.829 41 D CB -0.540 40.301 40.800 0.068 0.000 0.961 41 D HN 0.208 nan 8.370 nan 0.000 0.460 42 I N 0.717 121.308 120.570 0.036 0.000 2.252 42 I HA -0.202 3.984 4.170 0.027 0.000 0.245 42 I C 2.578 178.713 176.117 0.030 0.000 1.102 42 I CA 0.462 61.772 61.300 0.017 0.000 1.385 42 I CB -0.127 37.865 38.000 -0.014 0.000 1.064 42 I HN -0.020 nan 8.210 nan 0.000 0.414 43 L N 0.703 121.957 121.223 0.051 0.000 2.017 43 L HA -0.208 4.148 4.340 0.027 0.000 0.208 43 L C 2.388 179.303 176.870 0.075 0.000 1.073 43 L CA 1.629 56.515 54.840 0.077 0.000 0.745 43 L CB -0.141 42.014 42.059 0.159 0.000 0.894 43 L HN 0.175 nan 8.230 nan 0.000 0.432 44 L N -0.325 120.946 121.223 0.079 0.000 2.362 44 L HA -0.195 4.162 4.340 0.027 0.000 0.219 44 L C 2.549 179.440 176.870 0.035 0.000 1.134 44 L CA 0.852 55.719 54.840 0.046 0.000 0.807 44 L CB -0.483 41.593 42.059 0.029 0.000 0.927 44 L HN 0.297 nan 8.230 nan 0.000 0.447 45 K N 0.304 120.726 120.400 0.036 0.000 2.063 45 K HA -0.191 4.145 4.320 0.027 0.000 0.208 45 K C 1.579 178.194 176.600 0.025 0.000 1.048 45 K CA 1.610 57.914 56.287 0.028 0.000 0.928 45 K CB 0.035 32.549 32.500 0.024 0.000 0.713 45 K HN 0.379 nan 8.250 nan 0.000 0.442 46 D N -0.064 120.351 120.400 0.025 0.000 2.178 46 D HA -0.113 4.543 4.640 0.027 0.000 0.202 46 D C 1.706 178.019 176.300 0.022 0.000 0.974 46 D CA 0.988 55.002 54.000 0.022 0.000 0.841 46 D CB 0.199 41.013 40.800 0.023 0.000 0.953 46 D HN 0.074 nan 8.370 nan 0.000 0.478 47 V N 0.288 120.216 119.914 0.024 0.000 3.041 47 V HA -0.113 4.024 4.120 0.027 0.000 0.260 47 V C 0.542 176.648 176.094 0.020 0.000 1.105 47 V CA 0.609 62.921 62.300 0.020 0.000 1.125 47 V CB -0.594 31.240 31.823 0.019 0.000 0.730 47 V HN 0.264 nan 8.190 nan 0.000 0.479 48 Q N -0.415 119.399 119.800 0.023 0.000 2.441 48 Q HA -0.171 4.185 4.340 0.027 0.000 0.300 48 Q C -0.321 175.699 176.000 0.032 0.000 1.419 48 Q CA 0.460 56.279 55.803 0.026 0.000 0.751 48 Q CB -1.855 26.898 28.738 0.025 0.000 1.107 48 Q HN 0.881 nan 8.270 nan 0.000 0.385 49 C N -2.452 116.866 119.300 0.030 0.000 3.216 49 C HA 0.905 5.381 4.460 0.027 0.000 0.346 49 C C -0.446 174.560 174.990 0.027 0.000 1.384 49 C CA 0.012 59.050 59.018 0.033 0.000 1.208 49 C CB 2.045 29.804 27.740 0.033 0.000 1.483 49 C HN 0.851 nan 8.230 nan 0.000 0.453 50 S N -0.041 115.675 115.700 0.027 0.000 2.615 50 S HA 0.754 5.240 4.470 0.027 0.000 0.269 50 S C -1.077 173.541 174.600 0.031 0.000 1.161 50 S CA -0.812 57.404 58.200 0.027 0.000 0.817 50 S CB 0.658 63.878 63.200 0.034 0.000 1.131 50 S HN 1.082 nan 8.310 nan 0.000 0.467 51 I N 1.678 122.275 120.570 0.043 0.000 2.556 51 I HA 0.254 4.440 4.170 0.027 0.000 0.284 51 I C 0.988 177.147 176.117 0.071 0.000 1.114 51 I CA -0.343 61.004 61.300 0.078 0.000 1.418 51 I CB 0.672 38.758 38.000 0.143 0.000 1.394 51 I HN 0.774 nan 8.210 nan 0.000 0.552 52 I N 0.414 121.022 120.570 0.062 0.000 4.288 52 I HA 0.361 4.547 4.170 0.027 0.000 0.331 52 I C 0.196 176.332 176.117 0.032 0.000 1.322 52 I CA 0.077 61.400 61.300 0.039 0.000 1.149 52 I CB 0.491 38.504 38.000 0.021 0.000 1.112 52 I HN 0.373 nan 8.210 nan 0.000 0.403 53 S N 0.569 116.293 115.700 0.041 0.000 2.535 53 S HA 0.697 5.183 4.470 0.027 0.000 0.272 53 S C -0.804 173.778 174.600 -0.030 0.000 1.149 53 S CA -0.551 57.651 58.200 0.003 0.000 0.888 53 S CB 2.889 66.080 63.200 -0.015 0.000 1.110 53 S HN 0.023 nan 8.310 nan 0.000 0.463 54 V N 1.871 121.724 119.914 -0.102 0.000 2.686 54 V HA 0.736 4.872 4.120 0.027 0.000 0.306 54 V C -0.678 175.278 176.094 -0.231 0.000 1.065 54 V CA -0.517 61.612 62.300 -0.284 0.000 0.894 54 V CB 2.130 33.783 31.823 -0.284 0.000 1.004 54 V HN 0.913 nan 8.190 nan 0.000 0.424 55 T N 4.526 118.911 114.554 -0.282 0.000 2.928 55 T HA 0.517 4.883 4.350 0.027 0.000 0.296 55 T C -0.751 173.833 174.700 -0.194 0.000 1.000 55 T CA -0.785 61.208 62.100 -0.179 0.000 0.989 55 T CB 1.486 70.280 68.868 -0.124 0.000 1.005 55 T HN 0.621 nan 8.240 nan 0.000 0.442 56 K N 2.130 122.448 120.400 -0.136 0.000 2.270 56 K HA 0.744 5.080 4.320 0.027 0.000 0.255 56 K C 0.041 176.602 176.600 -0.065 0.000 0.936 56 K CA -0.929 55.293 56.287 -0.107 0.000 0.809 56 K CB 1.950 34.399 32.500 -0.086 0.000 1.131 56 K HN 0.722 nan 8.250 nan 0.000 0.427 57 T N -2.339 112.184 114.554 -0.051 0.000 2.910 57 T HA 0.225 4.591 4.350 0.027 0.000 0.287 57 T C 0.502 175.191 174.700 -0.019 0.000 1.050 57 T CA -0.751 61.330 62.100 -0.031 0.000 1.011 57 T CB 1.188 70.040 68.868 -0.028 0.000 1.195 57 T HN 0.320 nan 8.240 nan 0.000 0.540 58 D N 0.132 120.526 120.400 -0.010 0.000 2.149 58 D HA -0.045 4.611 4.640 0.027 0.000 0.198 58 D C 1.701 178.004 176.300 0.004 0.000 0.990 58 D CA 1.376 55.376 54.000 -0.001 0.000 0.839 58 D CB 0.066 40.867 40.800 0.003 0.000 0.948 58 D HN 0.582 nan 8.370 nan 0.000 0.460 59 K N -0.431 119.971 120.400 0.003 0.000 2.323 59 K HA 0.080 4.416 4.320 0.027 0.000 0.197 59 K C 0.806 177.405 176.600 -0.000 0.000 1.043 59 K CA 0.246 56.538 56.287 0.008 0.000 0.997 59 K CB 0.518 33.027 32.500 0.014 0.000 0.807 59 K HN 0.301 nan 8.250 nan 0.000 0.497 60 Q N 0.618 120.411 119.800 -0.012 0.000 2.522 60 Q HA 0.231 4.588 4.340 0.027 0.000 0.285 60 Q C -1.808 174.167 176.000 -0.042 0.000 0.982 60 Q CA -1.034 54.756 55.803 -0.022 0.000 0.805 60 Q CB 1.458 30.178 28.738 -0.030 0.000 1.457 60 Q HN 0.024 nan 8.270 nan 0.000 0.394 61 E N 0.540 120.714 120.200 -0.045 0.000 2.187 61 E HA 0.785 5.152 4.350 0.027 0.000 0.268 61 E C -1.283 175.223 176.600 -0.158 0.000 0.896 61 E CA -1.150 55.172 56.400 -0.130 0.000 0.766 61 E CB 2.051 31.680 29.700 -0.118 0.000 1.142 61 E HN 0.651 nan 8.360 nan 0.000 0.408 62 A N 3.211 125.867 122.820 -0.274 0.000 2.342 62 A HA 0.620 4.957 4.320 0.027 0.000 0.323 62 A C -1.652 175.720 177.584 -0.353 0.000 1.125 62 A CA -0.648 51.280 52.037 -0.182 0.000 0.785 62 A CB 0.572 19.508 19.000 -0.107 0.000 1.221 62 A HN 0.580 nan 8.150 nan 0.000 0.463 63 Y N 0.636 120.872 120.300 -0.107 0.000 2.462 63 Y HA 0.529 5.095 4.550 0.027 0.000 0.346 63 Y C -0.017 175.838 175.900 -0.074 0.000 0.976 63 Y CA -0.912 57.131 58.100 -0.095 0.000 1.044 63 Y CB 2.174 40.551 38.460 -0.140 0.000 1.230 63 Y HN 0.408 nan 8.280 nan 0.000 0.455 64 V N 4.888 124.855 119.914 0.088 0.000 2.472 64 V HA 0.496 4.632 4.120 0.027 0.000 0.290 64 V C -0.177 175.949 176.094 0.054 0.000 1.037 64 V CA -0.774 61.553 62.300 0.045 0.000 0.908 64 V CB 1.266 33.097 31.823 0.014 0.000 0.985 64 V HN 0.584 nan 8.190 nan 0.000 0.454 65 L N 3.029 124.274 121.223 0.036 0.000 2.303 65 L HA 0.808 5.165 4.340 0.027 0.000 0.266 65 L C -0.083 176.804 176.870 0.028 0.000 1.011 65 L CA -0.413 54.445 54.840 0.030 0.000 0.818 65 L CB 2.205 44.273 42.059 0.016 0.000 1.326 65 L HN 0.585 nan 8.230 nan 0.000 0.435 66 S N -0.847 114.872 115.700 0.031 0.000 2.564 66 S HA 0.397 4.884 4.470 0.027 0.000 0.274 66 S C -0.901 173.728 174.600 0.049 0.000 1.124 66 S CA -0.850 57.369 58.200 0.032 0.000 0.869 66 S CB 2.508 65.717 63.200 0.015 0.000 1.105 66 S HN 0.506 nan 8.310 nan 0.000 0.472 67 E N 0.000 120.243 120.200 0.072 0.000 2.725 67 E HA 0.000 4.366 4.350 0.027 0.000 0.291 67 E CA 0.000 56.455 56.400 0.092 0.000 0.976 67 E CB 0.000 29.802 29.700 0.169 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440