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 2z2t_1_A DATA FIRST_RESID 1546 DATA SEQUENCE SDIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARIL 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 1546 S HA 0.000 nan 4.470 nan 0.000 0.327 1546 S C 0.000 174.601 174.600 0.001 0.000 1.055 1546 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1546 S CB 0.000 63.200 63.200 0.001 0.000 0.593 1547 D N 2.109 122.510 120.400 0.001 0.000 2.149 1547 D HA 0.141 4.781 4.640 -0.000 0.000 0.201 1547 D C 1.673 177.974 176.300 0.001 0.000 0.972 1547 D CA 0.916 54.916 54.000 0.001 0.000 0.835 1547 D CB -0.083 40.717 40.800 0.001 0.000 0.966 1547 D HN 0.418 nan 8.370 nan 0.000 0.476 1548 I N 0.007 120.578 120.570 0.001 0.000 2.286 1548 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 1548 I C 2.211 178.329 176.117 0.002 0.000 1.104 1548 I CA 0.470 61.771 61.300 0.001 0.000 1.397 1548 I CB 0.078 38.079 38.000 0.001 0.000 1.072 1548 I HN -0.113 nan 8.210 nan 0.000 0.417 1549 V N 0.420 120.334 119.914 0.002 0.000 2.427 1549 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 1549 V C 2.421 178.516 176.094 0.002 0.000 1.051 1549 V CA 1.768 64.069 62.300 0.002 0.000 1.048 1549 V CB -0.560 31.264 31.823 0.002 0.000 0.666 1549 V HN 0.425 nan 8.190 nan 0.000 0.456 1550 Q N 0.458 120.259 119.800 0.002 0.000 2.084 1550 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 1550 Q C 2.164 178.166 176.000 0.003 0.000 0.978 1550 Q CA 2.247 58.051 55.803 0.002 0.000 0.844 1550 Q CB -0.457 28.282 28.738 0.002 0.000 0.898 1550 Q HN 0.656 nan 8.270 nan 0.000 0.426 1551 Q N -0.726 119.076 119.800 0.002 0.000 2.167 1551 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 1551 Q C 1.930 177.932 176.000 0.003 0.000 0.970 1551 Q CA 1.511 57.315 55.803 0.003 0.000 0.855 1551 Q CB -0.108 28.632 28.738 0.002 0.000 0.911 1551 Q HN 0.377 nan 8.270 nan 0.000 0.438 1552 Q N 0.086 119.888 119.800 0.003 0.000 2.096 1552 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 1552 Q C 1.844 177.846 176.000 0.004 0.000 0.982 1552 Q CA 1.703 57.508 55.803 0.003 0.000 0.850 1552 Q CB -0.510 28.230 28.738 0.003 0.000 0.901 1552 Q HN 0.440 nan 8.270 nan 0.000 0.422 1553 N N 0.912 119.614 118.700 0.004 0.000 2.120 1553 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 1553 N C 1.336 176.850 175.510 0.006 0.000 1.024 1553 N CA 1.073 54.126 53.050 0.005 0.000 0.852 1553 N CB -0.105 38.385 38.487 0.005 0.000 1.003 1553 N HN 0.155 nan 8.380 nan 0.000 0.424 1554 N N 0.385 119.088 118.700 0.005 0.000 2.069 1554 N HA -0.114 4.626 4.740 -0.000 0.000 0.191 1554 N C 1.703 177.217 175.510 0.007 0.000 1.031 1554 N CA 0.936 53.989 53.050 0.006 0.000 0.852 1554 N CB -0.497 37.993 38.487 0.005 0.000 1.018 1554 N HN 0.328 nan 8.380 nan 0.000 0.423 1555 L N 0.060 121.287 121.223 0.006 0.000 2.056 1555 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 1555 L C 2.257 179.132 176.870 0.008 0.000 1.078 1555 L CA 0.552 55.395 54.840 0.006 0.000 0.749 1555 L CB -0.435 41.626 42.059 0.005 0.000 0.901 1555 L HN 0.136 nan 8.230 nan 0.000 0.433 1556 L N 0.081 121.309 121.223 0.007 0.000 2.046 1556 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 1556 L C 2.716 179.594 176.870 0.013 0.000 1.077 1556 L CA 1.681 56.526 54.840 0.008 0.000 0.747 1556 L CB -0.494 41.569 42.059 0.007 0.000 0.896 1556 L HN 0.069 nan 8.230 nan 0.000 0.432 1557 R N -0.603 119.906 120.500 0.016 0.000 2.096 1557 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 1557 R C 2.249 178.565 176.300 0.027 0.000 1.127 1557 R CA 1.186 57.300 56.100 0.023 0.000 0.968 1557 R CB -0.610 29.701 30.300 0.018 0.000 0.861 1557 R HN 0.536 nan 8.270 nan 0.000 0.440 1558 A N 1.317 124.149 122.820 0.020 0.000 1.877 1558 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 1558 A C 2.144 179.742 177.584 0.022 0.000 1.186 1558 A CA 1.223 53.272 52.037 0.020 0.000 0.620 1558 A CB -0.486 18.523 19.000 0.014 0.000 0.822 1558 A HN 0.174 nan 8.150 nan 0.000 0.443 1559 I N -0.302 120.278 120.570 0.016 0.000 2.208 1559 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 1559 I C 2.505 178.627 176.117 0.010 0.000 1.097 1559 I CA 1.823 63.129 61.300 0.010 0.000 1.363 1559 I CB -0.434 37.568 38.000 0.003 0.000 1.051 1559 I HN 0.442 nan 8.210 nan 0.000 0.413 1560 E N 0.783 120.995 120.200 0.021 0.000 2.077 1560 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 1560 E C 2.356 179.017 176.600 0.100 0.000 0.989 1560 E CA 1.302 57.720 56.400 0.030 0.000 0.800 1560 E CB -0.233 29.502 29.700 0.057 0.000 0.746 1560 E HN 0.529 nan 8.360 nan 0.000 0.452 1561 A N 1.226 124.115 122.820 0.115 0.000 1.902 1561 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 1561 A C 2.070 179.720 177.584 0.110 0.000 1.181 1561 A CA 1.417 53.539 52.037 0.141 0.000 0.623 1561 A CB -0.461 18.581 19.000 0.069 0.000 0.818 1561 A HN 0.175 nan 8.150 nan 0.000 0.443 1562 Q N -1.326 118.508 119.800 0.057 0.000 2.124 1562 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 1562 Q C 2.295 178.309 176.000 0.024 0.000 0.977 1562 Q CA 1.673 57.498 55.803 0.037 0.000 0.850 1562 Q CB -0.159 28.591 28.738 0.021 0.000 0.901 1562 Q HN 0.726 nan 8.270 nan 0.000 0.429 1563 Q N 0.202 119.996 119.800 -0.010 0.000 2.084 1563 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 1563 Q C 1.358 177.304 176.000 -0.090 0.000 0.978 1563 Q CA 1.782 57.542 55.803 -0.071 0.000 0.844 1563 Q CB -0.161 28.495 28.738 -0.136 0.000 0.898 1563 Q HN 0.544 nan 8.270 nan 0.000 0.426 1564 H N -0.789 118.282 119.070 0.002 0.000 2.352 1564 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 1564 H C 1.817 177.145 175.328 0.000 0.000 1.097 1564 H CA 1.675 57.721 56.048 -0.004 0.000 1.311 1564 H CB 0.017 29.771 29.762 -0.013 0.000 1.377 1564 H HN 0.190 nan 8.280 nan 0.000 0.504 1565 L N -0.191 121.105 121.223 0.121 0.000 2.027 1565 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 1565 L C 2.201 179.107 176.870 0.060 0.000 1.074 1565 L CA 0.858 55.742 54.840 0.074 0.000 0.745 1565 L CB -0.329 41.763 42.059 0.055 0.000 0.898 1565 L HN 0.286 nan 8.230 nan 0.000 0.433 1566 L N -0.669 120.580 121.223 0.044 0.000 2.012 1566 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 1566 L C 2.704 179.604 176.870 0.051 0.000 1.073 1566 L CA 1.258 56.120 54.840 0.037 0.000 0.748 1566 L CB -0.350 41.719 42.059 0.016 0.000 0.891 1566 L HN 0.301 nan 8.230 nan 0.000 0.431 1567 Q N 0.125 119.952 119.800 0.045 0.000 2.084 1567 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 1567 Q C 2.121 178.192 176.000 0.118 0.000 0.978 1567 Q CA 1.713 57.555 55.803 0.065 0.000 0.844 1567 Q CB -0.319 28.439 28.738 0.035 0.000 0.898 1567 Q HN 0.452 nan 8.270 nan 0.000 0.426 1568 L N -0.149 121.135 121.223 0.102 0.000 2.046 1568 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 1568 L C 2.499 179.481 176.870 0.188 0.000 1.077 1568 L CA 1.774 56.685 54.840 0.119 0.000 0.747 1568 L CB -0.985 41.106 42.059 0.054 0.000 0.896 1568 L HN 0.439 nan 8.230 nan 0.000 0.432 1569 T N -3.443 111.188 114.554 0.129 0.000 2.821 1569 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 1569 T C 1.815 176.587 174.700 0.119 0.000 1.046 1569 T CA 1.159 63.329 62.100 0.117 0.000 1.139 1569 T CB -0.723 68.189 68.868 0.073 0.000 0.871 1569 T HN 0.080 nan 8.240 nan 0.000 0.454 1570 V N 0.059 120.042 119.914 0.115 0.000 2.287 1570 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 1570 V C 2.224 178.392 176.094 0.122 0.000 1.053 1570 V CA 1.888 64.245 62.300 0.094 0.000 1.027 1570 V CB -1.022 30.849 31.823 0.079 0.000 0.646 1570 V HN 0.722 nan 8.190 nan 0.000 0.447 1571 W N 1.255 122.560 121.300 0.008 0.000 2.335 1571 W HA -0.124 4.536 4.660 0.000 0.000 0.311 1571 W C 2.326 178.849 176.519 0.007 0.000 1.213 1571 W CA 2.040 59.391 57.345 0.009 0.000 1.274 1571 W CB -0.654 28.813 29.460 0.013 0.000 1.148 1571 W HN 0.241 nan 8.180 nan 0.000 0.498 1572 G N 0.680 109.650 108.800 0.283 0.000 2.421 1572 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 1572 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 1572 G C 1.472 176.322 174.900 -0.083 0.000 1.171 1572 G CA 1.537 46.700 45.100 0.106 0.000 0.775 1572 G HN 0.353 nan 8.290 nan 0.000 0.543 1573 I N 0.491 121.043 120.570 -0.032 0.000 2.163 1573 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 1573 I C 2.839 178.885 176.117 -0.118 0.000 1.085 1573 I CA 1.492 62.758 61.300 -0.056 0.000 1.347 1573 I CB -0.193 37.795 38.000 -0.020 0.000 1.044 1573 I HN 0.116 nan 8.210 nan 0.000 0.408 1574 K N 0.126 120.430 120.400 -0.159 0.000 2.057 1574 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 1574 K C 2.264 178.692 176.600 -0.287 0.000 1.049 1574 K CA 1.110 57.278 56.287 -0.198 0.000 0.931 1574 K CB -0.135 32.250 32.500 -0.192 0.000 0.714 1574 K HN 0.304 nan 8.250 nan 0.000 0.440 1575 Q N 0.793 120.307 119.800 -0.477 0.000 2.061 1575 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 1575 Q C 2.289 178.127 176.000 -0.270 0.000 0.984 1575 Q CA 1.410 56.910 55.803 -0.505 0.000 0.846 1575 Q CB -0.328 27.907 28.738 -0.837 0.000 0.902 1575 Q HN 0.364 nan 8.270 nan 0.000 0.421 1576 L N 0.524 121.625 121.223 -0.203 0.000 2.046 1576 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 1576 L C 2.646 179.460 176.870 -0.094 0.000 1.077 1576 L CA 1.318 56.090 54.840 -0.114 0.000 0.747 1576 L CB -0.503 41.512 42.059 -0.074 0.000 0.896 1576 L HN 0.228 nan 8.230 nan 0.000 0.432 1577 Q N 0.485 120.225 119.800 -0.099 0.000 2.050 1577 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 1577 Q C 2.209 178.163 176.000 -0.077 0.000 0.980 1577 Q CA 2.232 57.990 55.803 -0.076 0.000 0.840 1577 Q CB -0.327 28.368 28.738 -0.072 0.000 0.898 1577 Q HN 0.418 nan 8.270 nan 0.000 0.424 1578 A N 0.227 122.987 122.820 -0.101 0.000 1.933 1578 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 1578 A C 2.129 179.669 177.584 -0.073 0.000 1.175 1578 A CA 1.783 53.767 52.037 -0.088 0.000 0.628 1578 A CB -0.639 18.294 19.000 -0.112 0.000 0.814 1578 A HN 0.367 nan 8.150 nan 0.000 0.444 1579 R N 0.918 121.368 120.500 -0.082 0.000 2.083 1579 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 1579 R C 1.880 178.155 176.300 -0.043 0.000 1.137 1579 R CA 2.344 58.408 56.100 -0.061 0.000 0.951 1579 R CB -0.803 29.459 30.300 -0.065 0.000 0.851 1579 R HN 0.707 nan 8.270 nan 0.000 0.434 1580 I N -2.995 117.550 120.570 -0.043 0.000 2.703 1580 I HA 0.206 4.376 4.170 -0.000 0.000 0.259 1580 I C 0.499 176.600 176.117 -0.028 0.000 1.151 1580 I CA 0.512 61.794 61.300 -0.031 0.000 1.470 1580 I CB 0.122 38.105 38.000 -0.028 0.000 1.112 1580 I HN -0.015 nan 8.210 nan 0.000 0.437 1581 L N 0.000 121.204 121.223 -0.032 0.000 2.949 1581 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1581 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 1581 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 1581 L HN 0.000 nan 8.230 nan 0.000 0.502