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 1vou_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MKIKLVRSVI GRPGNQVKTV QALGLRKIGD SREVSDTPAV RGMVKTVKHL DATA SEQUENCE LEVQE 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 2.087 122.487 120.400 -0.001 0.000 6.739 2 K HA -0.058 4.262 4.320 -0.000 0.000 0.734 2 K C -1.926 174.674 176.600 -0.001 0.000 2.222 2 K CA 0.675 56.962 56.287 -0.001 0.000 1.670 2 K CB -0.276 32.223 32.500 -0.001 0.000 1.867 2 K HN 0.656 nan 8.250 nan 0.000 0.308 3 I N 3.387 123.956 120.570 -0.002 0.000 2.934 3 I HA 0.579 4.749 4.170 -0.000 0.000 0.306 3 I C 0.557 176.672 176.117 -0.004 0.000 1.110 3 I CA -0.742 60.556 61.300 -0.002 0.000 1.019 3 I CB 1.808 39.807 38.000 -0.002 0.000 1.227 3 I HN 0.658 nan 8.210 nan 0.000 0.434 4 K N 2.047 122.444 120.400 -0.005 0.000 2.047 4 K HA 0.776 5.096 4.320 -0.000 0.000 0.244 4 K C -1.678 174.917 176.600 -0.008 0.000 1.048 4 K CA -0.692 55.591 56.287 -0.007 0.000 0.871 4 K CB 2.288 34.783 32.500 -0.009 0.000 1.445 4 K HN 0.335 nan 8.250 nan 0.000 0.514 5 L N 0.153 121.369 121.223 -0.011 0.000 2.359 5 L HA 0.346 4.686 4.340 -0.000 0.000 0.256 5 L C 0.622 177.481 176.870 -0.018 0.000 1.026 5 L CA -0.746 54.087 54.840 -0.012 0.000 0.828 5 L CB 1.715 43.768 42.059 -0.010 0.000 1.406 5 L HN 0.551 nan 8.230 nan 0.000 0.413 6 V N -0.193 119.710 119.914 -0.019 0.000 4.261 6 V HA 0.324 4.444 4.120 -0.000 0.000 0.260 6 V C 0.208 176.282 176.094 -0.033 0.000 0.839 6 V CA -0.026 62.256 62.300 -0.029 0.000 0.780 6 V CB -0.121 31.688 31.823 -0.024 0.000 1.115 6 V HN 0.831 nan 8.190 nan 0.000 0.360 7 R N -0.350 120.129 120.500 -0.035 0.000 3.189 7 R HA 0.513 4.853 4.340 -0.000 0.000 0.222 7 R C -0.969 175.316 176.300 -0.025 0.000 1.735 7 R CA 0.544 56.625 56.100 -0.032 0.000 1.129 7 R CB 0.608 30.882 30.300 -0.044 0.000 1.549 7 R HN 1.086 nan 8.270 nan 0.000 0.525 8 S N 1.025 116.715 115.700 -0.016 0.000 2.597 8 S HA 0.611 5.081 4.470 -0.000 0.000 0.274 8 S C -0.987 173.610 174.600 -0.006 0.000 1.132 8 S CA -0.351 57.843 58.200 -0.010 0.000 0.835 8 S CB 1.895 65.091 63.200 -0.006 0.000 1.092 8 S HN 0.097 nan 8.310 nan 0.000 0.457 9 V N 1.683 121.595 119.914 -0.004 0.000 5.619 9 V HA 0.509 4.629 4.120 -0.000 0.000 0.099 9 V C -0.056 176.038 176.094 -0.001 0.000 0.898 9 V CA -0.356 61.943 62.300 -0.002 0.000 1.288 9 V CB -0.860 30.962 31.823 -0.003 0.000 2.171 9 V HN 0.792 nan 8.190 nan 0.000 0.497 10 I N 1.432 122.002 120.570 -0.000 0.000 3.194 10 I HA 0.470 4.640 4.170 -0.000 0.000 0.283 10 I C 1.458 177.576 176.117 0.002 0.000 1.199 10 I CA 1.742 63.043 61.300 0.001 0.000 1.328 10 I CB 0.094 38.094 38.000 0.001 0.000 1.404 10 I HN 0.766 nan 8.210 nan 0.000 0.618 11 G N 1.765 110.566 108.800 0.003 0.000 2.132 11 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 11 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 11 G C 0.203 175.106 174.900 0.005 0.000 0.989 11 G CA 0.019 45.122 45.100 0.004 0.000 0.676 11 G HN 0.681 nan 8.290 nan 0.000 0.522 12 R N 0.669 121.171 120.500 0.004 0.000 2.476 12 R HA 0.625 4.965 4.340 -0.000 0.000 0.305 12 R C -2.106 174.196 176.300 0.003 0.000 0.965 12 R CA -1.422 54.681 56.100 0.004 0.000 0.867 12 R CB 1.292 31.594 30.300 0.004 0.000 1.176 12 R HN 0.119 nan 8.270 nan 0.000 0.447 13 P HA 0.104 nan 4.420 nan 0.000 0.273 13 P C 0.468 177.770 177.300 0.003 0.000 1.258 13 P CA -0.125 62.976 63.100 0.003 0.000 0.802 13 P CB 0.612 32.314 31.700 0.003 0.000 1.040 14 G N 0.469 109.271 108.800 0.002 0.000 2.534 14 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 14 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 14 G C 1.200 176.101 174.900 0.002 0.000 1.128 14 G CA 0.357 45.459 45.100 0.002 0.000 0.784 14 G HN 0.672 nan 8.290 nan 0.000 0.542 15 N N 0.541 119.243 118.700 0.002 0.000 2.069 15 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 15 N C 1.826 177.338 175.510 0.003 0.000 1.031 15 N CA 1.276 54.327 53.050 0.003 0.000 0.852 15 N CB -0.514 37.974 38.487 0.003 0.000 1.018 15 N HN 0.183 nan 8.380 nan 0.000 0.423 16 Q N 0.640 120.442 119.800 0.003 0.000 2.245 16 Q HA 0.112 4.452 4.340 -0.000 0.000 0.201 16 Q C 2.133 178.135 176.000 0.002 0.000 0.955 16 Q CA 0.261 56.066 55.803 0.003 0.000 0.870 16 Q CB -0.252 28.489 28.738 0.004 0.000 0.945 16 Q HN 0.301 nan 8.270 nan 0.000 0.461 17 V N 0.818 120.733 119.914 0.002 0.000 2.688 17 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 17 V C 1.318 177.413 176.094 0.001 0.000 1.084 17 V CA 1.386 63.687 62.300 0.001 0.000 1.103 17 V CB -0.322 31.502 31.823 0.001 0.000 0.688 17 V HN 0.141 nan 8.190 nan 0.000 0.480 18 K N 0.202 120.602 120.400 0.001 0.000 3.025 18 K HA 0.077 4.397 4.320 -0.000 0.000 0.260 18 K C 1.042 177.642 176.600 0.001 0.000 1.023 18 K CA 0.356 56.643 56.287 0.001 0.000 1.194 18 K CB -0.294 32.207 32.500 0.001 0.000 1.094 18 K HN 0.419 nan 8.250 nan 0.000 0.460 19 T N -2.131 112.423 114.554 0.001 0.000 2.986 19 T HA 0.065 4.415 4.350 -0.000 0.000 0.264 19 T C 1.399 176.099 174.700 0.000 0.000 0.964 19 T CA -0.117 61.984 62.100 0.001 0.000 0.895 19 T CB 0.469 69.337 68.868 0.001 0.000 1.163 19 T HN -0.045 nan 8.240 nan 0.000 0.517 20 V N 1.494 121.408 119.914 0.000 0.000 2.374 20 V HA 0.003 4.123 4.120 -0.000 0.000 0.241 20 V C 2.424 178.518 176.094 -0.000 0.000 1.034 20 V CA 1.305 63.604 62.300 -0.000 0.000 1.037 20 V CB -0.422 31.401 31.823 -0.000 0.000 0.682 20 V HN 0.355 nan 8.190 nan 0.000 0.463 21 Q N -0.375 119.425 119.800 0.000 0.000 2.500 21 Q HA -0.057 4.283 4.340 -0.000 0.000 0.213 21 Q C 1.848 177.848 176.000 0.000 0.000 0.974 21 Q CA 1.113 56.916 55.803 0.000 0.000 0.918 21 Q CB 0.033 28.771 28.738 0.000 0.000 0.980 21 Q HN 0.686 nan 8.270 nan 0.000 0.505 22 A N 0.457 123.278 122.820 0.000 0.000 1.941 22 A HA 0.174 4.494 4.320 -0.000 0.000 0.214 22 A C 0.701 178.285 177.584 -0.000 0.000 1.368 22 A CA 0.127 52.164 52.037 0.000 0.000 0.651 22 A CB 0.016 19.016 19.000 0.001 0.000 1.064 22 A HN 0.362 nan 8.150 nan 0.000 0.492 23 L N -0.809 120.414 121.223 -0.000 0.000 2.313 23 L HA 0.725 5.065 4.340 -0.000 0.000 0.273 23 L C 0.322 177.192 176.870 -0.001 0.000 1.028 23 L CA -0.834 54.005 54.840 -0.001 0.000 0.871 23 L CB 0.589 42.647 42.059 -0.001 0.000 1.242 23 L HN 0.182 nan 8.230 nan 0.000 0.434 24 G N 4.920 113.719 108.800 -0.001 0.000 2.248 24 G HA2 0.370 4.330 3.960 -0.000 0.000 0.260 24 G HA3 0.370 4.330 3.960 -0.000 0.000 0.260 24 G C -0.511 174.388 174.900 -0.002 0.000 1.214 24 G CA -0.040 45.059 45.100 -0.001 0.000 0.979 24 G HN 0.530 nan 8.290 nan 0.000 0.454 25 L N 3.706 124.928 121.223 -0.002 0.000 2.562 25 L HA 0.471 4.811 4.340 -0.000 0.000 0.266 25 L C -1.010 175.858 176.870 -0.003 0.000 0.949 25 L CA -0.696 54.142 54.840 -0.002 0.000 0.879 25 L CB 2.091 44.148 42.059 -0.003 0.000 1.278 25 L HN 0.449 nan 8.230 nan 0.000 0.404 26 R N 4.836 125.334 120.500 -0.003 0.000 2.407 26 R HA 0.581 4.921 4.340 -0.000 0.000 0.303 26 R C -0.156 176.142 176.300 -0.004 0.000 0.981 26 R CA -0.677 55.421 56.100 -0.003 0.000 0.905 26 R CB 1.650 31.948 30.300 -0.002 0.000 1.099 26 R HN 0.586 nan 8.270 nan 0.000 0.459 27 K N 0.461 120.859 120.400 -0.004 0.000 1.158 27 K HA -0.237 4.083 4.320 -0.000 0.000 0.761 27 K C 0.881 177.478 176.600 -0.006 0.000 1.935 27 K CA 1.012 57.296 56.287 -0.005 0.000 1.254 27 K CB -0.811 31.687 32.500 -0.005 0.000 2.305 27 K HN 0.692 nan 8.250 nan 0.000 0.429 28 I N -1.122 119.444 120.570 -0.007 0.000 4.607 28 I HA 0.045 4.215 4.170 -0.000 0.000 0.324 28 I C 2.073 178.185 176.117 -0.009 0.000 1.279 28 I CA 0.631 61.926 61.300 -0.009 0.000 1.286 28 I CB 0.118 38.111 38.000 -0.012 0.000 1.265 28 I HN 0.783 nan 8.210 nan 0.000 0.446 29 G N 1.622 110.417 108.800 -0.008 0.000 2.596 29 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.223 29 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.223 29 G C -0.087 174.809 174.900 -0.007 0.000 1.120 29 G CA 1.359 46.455 45.100 -0.008 0.000 0.752 29 G HN 0.373 nan 8.290 nan 0.000 0.596 30 D N -0.978 119.418 120.400 -0.007 0.000 2.620 30 D HA 0.565 5.205 4.640 -0.000 0.000 0.252 30 D C -0.682 175.614 176.300 -0.006 0.000 1.207 30 D CA -0.276 53.720 54.000 -0.006 0.000 0.884 30 D CB 1.933 42.730 40.800 -0.005 0.000 1.262 30 D HN 0.062 nan 8.370 nan 0.000 0.552 31 S N 1.691 117.387 115.700 -0.006 0.000 2.681 31 S HA 0.737 5.207 4.470 -0.000 0.000 0.299 31 S C -0.148 174.449 174.600 -0.005 0.000 1.113 31 S CA -0.893 57.304 58.200 -0.006 0.000 1.013 31 S CB 2.192 65.388 63.200 -0.008 0.000 1.076 31 S HN 0.350 nan 8.310 nan 0.000 0.534 32 R N -0.150 120.348 120.500 -0.004 0.000 2.885 32 R HA 0.401 4.741 4.340 -0.000 0.000 0.260 32 R C -0.004 176.294 176.300 -0.003 0.000 1.107 32 R CA -0.728 55.370 56.100 -0.003 0.000 0.978 32 R CB 1.293 31.591 30.300 -0.003 0.000 1.227 32 R HN 0.787 nan 8.270 nan 0.000 0.473 33 E N -0.090 120.109 120.200 -0.002 0.000 3.876 33 E HA 0.199 4.549 4.350 -0.000 0.000 0.398 33 E C -1.092 175.507 176.600 -0.001 0.000 1.531 33 E CA -0.053 56.346 56.400 -0.002 0.000 2.239 33 E CB 0.671 30.371 29.700 -0.001 0.000 1.198 33 E HN 0.166 nan 8.360 nan 0.000 0.720 34 V N -0.216 119.697 119.914 -0.001 0.000 3.236 34 V HA 0.059 4.179 4.120 -0.000 0.000 0.287 34 V C 0.606 176.700 176.094 -0.000 0.000 1.491 34 V CA 0.250 62.550 62.300 -0.001 0.000 1.037 34 V CB 1.532 33.355 31.823 -0.000 0.000 1.160 34 V HN 0.990 nan 8.190 nan 0.000 0.453 35 S N 3.043 118.743 115.700 -0.000 0.000 2.443 35 S HA -0.135 4.335 4.470 -0.000 0.000 0.367 35 S C 0.347 174.948 174.600 0.000 0.000 1.204 35 S CA 2.007 60.207 58.200 0.000 0.000 2.228 35 S CB -0.293 62.907 63.200 0.000 0.000 1.259 35 S HN 1.019 nan 8.310 nan 0.000 0.389 36 D N -0.721 119.680 120.400 0.000 0.000 4.049 36 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 36 D C -1.576 174.724 176.300 0.001 0.000 1.472 36 D CA -0.101 53.900 54.000 0.001 0.000 0.879 36 D CB 0.316 41.117 40.800 0.000 0.000 1.386 36 D HN 0.423 nan 8.370 nan 0.000 0.813 37 T N 0.956 115.510 114.554 0.001 0.000 3.150 37 T HA 0.280 4.630 4.350 -0.000 0.000 0.383 37 T C -1.813 172.888 174.700 0.001 0.000 1.313 37 T CA -1.168 60.932 62.100 0.001 0.000 1.235 37 T CB 2.060 70.928 68.868 0.001 0.000 1.088 37 T HN -0.178 nan 8.240 nan 0.000 0.556 38 P HA -0.054 nan 4.420 nan 0.000 0.222 38 P C 0.882 178.183 177.300 0.002 0.000 1.142 38 P CA 0.452 63.553 63.100 0.002 0.000 0.788 38 P CB 0.101 31.802 31.700 0.001 0.000 0.767 39 A N -0.786 122.035 122.820 0.001 0.000 2.728 39 A HA 0.215 4.535 4.320 -0.000 0.000 0.258 39 A C 0.916 178.501 177.584 0.002 0.000 1.454 39 A CA 0.387 52.425 52.037 0.002 0.000 1.146 39 A CB -0.843 18.157 19.000 0.001 0.000 0.985 39 A HN 0.082 nan 8.150 nan 0.000 0.603 40 V N -1.698 118.217 119.914 0.002 0.000 3.443 40 V HA 0.070 4.190 4.120 -0.000 0.000 0.277 40 V C 1.707 177.802 176.094 0.003 0.000 1.648 40 V CA 0.285 62.587 62.300 0.002 0.000 1.058 40 V CB -0.024 31.800 31.823 0.002 0.000 0.877 40 V HN 0.563 nan 8.190 nan 0.000 0.417 41 R N 2.616 123.118 120.500 0.003 0.000 2.293 41 R HA 0.002 4.342 4.340 -0.000 0.000 0.219 41 R C 1.296 177.599 176.300 0.004 0.000 1.091 41 R CA 1.424 57.526 56.100 0.003 0.000 1.004 41 R CB -0.351 29.951 30.300 0.003 0.000 0.865 41 R HN 0.483 nan 8.270 nan 0.000 0.469 42 G N -1.027 107.775 108.800 0.004 0.000 4.959 42 G HA2 0.274 4.234 3.960 -0.000 0.000 0.297 42 G HA3 0.274 4.234 3.960 -0.000 0.000 0.297 42 G C -0.102 174.800 174.900 0.004 0.000 1.351 42 G CA -0.379 44.724 45.100 0.004 0.000 1.016 42 G HN 0.161 nan 8.290 nan 0.000 0.592 43 M N 1.439 121.041 119.600 0.004 0.000 2.821 43 M HA 0.193 4.673 4.480 -0.000 0.000 0.432 43 M C 0.736 177.039 176.300 0.004 0.000 1.291 43 M CA 0.194 55.496 55.300 0.004 0.000 0.838 43 M CB 1.037 33.639 32.600 0.003 0.000 1.505 43 M HN 0.400 nan 8.290 nan 0.000 0.523 44 V N -3.176 116.741 119.914 0.005 0.000 3.221 44 V HA 0.339 4.459 4.120 -0.000 0.000 0.254 44 V C 0.447 176.547 176.094 0.009 0.000 1.586 44 V CA -0.256 62.048 62.300 0.006 0.000 1.074 44 V CB -0.027 31.799 31.823 0.005 0.000 0.912 44 V HN 0.115 nan 8.190 nan 0.000 0.426 45 K N 2.775 123.181 120.400 0.010 0.000 2.079 45 K HA 0.507 4.827 4.320 -0.000 0.000 0.255 45 K C 0.572 177.179 176.600 0.013 0.000 1.114 45 K CA 1.065 57.359 56.287 0.013 0.000 1.056 45 K CB -0.189 32.318 32.500 0.011 0.000 1.176 45 K HN 0.679 nan 8.250 nan 0.000 0.353 46 T N -1.581 112.983 114.554 0.016 0.000 3.525 46 T HA 0.064 4.414 4.350 -0.000 0.000 0.286 46 T C 0.098 174.812 174.700 0.023 0.000 0.944 46 T CA -0.246 61.863 62.100 0.015 0.000 1.063 46 T CB 0.577 69.452 68.868 0.012 0.000 1.179 46 T HN 0.105 nan 8.240 nan 0.000 0.493 47 V N 2.728 122.658 119.914 0.026 0.000 2.647 47 V HA 0.361 4.481 4.120 -0.000 0.000 0.305 47 V C 1.097 177.217 176.094 0.042 0.000 1.162 47 V CA -0.480 61.842 62.300 0.037 0.000 1.248 47 V CB 0.949 32.787 31.823 0.025 0.000 1.508 47 V HN 0.190 nan 8.190 nan 0.000 0.647 48 K N 0.971 121.401 120.400 0.050 0.000 2.113 48 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 48 K C 1.317 177.961 176.600 0.073 0.000 1.047 48 K CA 1.506 57.823 56.287 0.050 0.000 0.928 48 K CB -0.204 32.326 32.500 0.050 0.000 0.716 48 K HN 0.668 nan 8.250 nan 0.000 0.446 49 H N -0.030 119.040 119.070 -0.000 0.000 3.392 49 H HA 0.169 4.725 4.556 -0.000 0.000 0.253 49 H C -0.007 175.321 175.328 -0.000 0.000 1.682 49 H CA 0.393 56.441 56.048 -0.000 0.000 1.535 49 H CB -0.124 29.638 29.762 -0.000 0.000 1.823 49 H HN 0.217 nan 8.280 nan 0.000 0.576 50 L N 2.692 123.803 121.223 -0.187 0.000 3.760 50 L HA 0.189 4.529 4.340 -0.000 0.000 0.405 50 L C -0.223 176.579 176.870 -0.113 0.000 0.943 50 L CA 0.199 54.931 54.840 -0.179 0.000 1.739 50 L CB -0.296 41.712 42.059 -0.084 0.000 2.459 50 L HN 0.458 nan 8.230 nan 0.000 0.586 51 L N -0.504 120.678 121.223 -0.068 0.000 2.891 51 L HA 0.430 4.770 4.340 -0.000 0.000 0.216 51 L C 0.078 176.926 176.870 -0.035 0.000 1.209 51 L CA -0.365 54.451 54.840 -0.040 0.000 0.957 51 L CB 0.881 42.930 42.059 -0.018 0.000 1.876 51 L HN 0.029 nan 8.230 nan 0.000 0.532 52 E N -1.668 118.521 120.200 -0.018 0.000 2.458 52 E HA 0.178 4.528 4.350 -0.000 0.000 0.250 52 E C 0.206 176.805 176.600 -0.001 0.000 0.883 52 E CA -0.560 55.833 56.400 -0.011 0.000 0.868 52 E CB 0.744 30.437 29.700 -0.012 0.000 1.593 52 E HN 0.245 nan 8.360 nan 0.000 0.410 53 V N 0.026 119.941 119.914 0.001 0.000 2.229 53 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 53 V C 0.867 176.962 176.094 0.002 0.000 1.042 53 V CA 2.992 65.295 62.300 0.004 0.000 1.000 53 V CB -0.233 31.592 31.823 0.004 0.000 0.637 53 V HN 0.813 nan 8.190 nan 0.000 0.446 54 Q N -2.004 117.796 119.800 -0.000 0.000 1.480 54 Q HA 0.178 4.518 4.340 -0.000 0.000 0.150 54 Q C 0.796 176.794 176.000 -0.002 0.000 0.685 54 Q CA 0.045 55.847 55.803 -0.001 0.000 0.680 54 Q CB -0.535 28.203 28.738 0.000 0.000 1.161 54 Q HN 0.647 nan 8.270 nan 0.000 0.352 55 E N 0.000 120.198 120.200 -0.003 0.000 2.725 55 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 55 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 55 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 55 E HN 0.000 nan 8.360 nan 0.000 0.440