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 1zw3_1_B DATA FIRST_RESID 1630 DATA SEQUENCE WSVLAGHSRT VSDSIKKLIT SMR 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 1630 W HA 0.000 nan 4.660 nan 0.000 0.303 1630 W C 0.000 176.531 176.519 0.020 0.000 1.175 1630 W CA 0.000 57.356 57.345 0.018 0.000 1.226 1630 W CB 0.000 29.468 29.460 0.013 0.000 1.126 1631 S N 0.616 116.490 115.700 0.290 0.000 2.458 1631 S HA -0.052 4.418 4.470 -0.000 0.000 0.223 1631 S C 1.634 176.312 174.600 0.129 0.000 1.019 1631 S CA 0.960 59.255 58.200 0.159 0.000 0.937 1631 S CB -0.428 62.844 63.200 0.119 0.000 0.788 1631 S HN 0.168 nan 8.310 nan 0.000 0.511 1632 V N 2.843 122.848 119.914 0.151 0.000 2.317 1632 V HA -0.150 3.970 4.120 -0.000 0.000 0.251 1632 V C 2.081 178.295 176.094 0.199 0.000 1.065 1632 V CA 1.986 64.378 62.300 0.154 0.000 1.049 1632 V CB -0.560 31.363 31.823 0.167 0.000 0.651 1632 V HN 0.537 nan 8.190 nan 0.000 0.450 1633 L N 0.675 122.000 121.223 0.170 0.000 1.970 1633 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 1633 L C 2.679 179.625 176.870 0.127 0.000 1.071 1633 L CA 3.142 58.064 54.840 0.137 0.000 0.751 1633 L CB -1.762 40.345 42.059 0.079 0.000 0.889 1633 L HN 0.455 nan 8.230 nan 0.000 0.432 1634 A N -0.056 122.818 122.820 0.090 0.000 1.917 1634 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 1634 A C 2.393 180.011 177.584 0.056 0.000 1.182 1634 A CA 1.955 54.030 52.037 0.063 0.000 0.633 1634 A CB -1.508 17.521 19.000 0.049 0.000 0.819 1634 A HN 0.597 nan 8.150 nan 0.000 0.448 1635 G N -0.955 107.875 108.800 0.049 0.000 2.574 1635 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.220 1635 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.220 1635 G C 1.516 176.370 174.900 -0.077 0.000 1.173 1635 G CA 1.322 46.406 45.100 -0.028 0.000 0.772 1635 G HN 0.735 nan 8.290 nan 0.000 0.585 1636 H N 0.575 119.658 119.070 0.021 0.000 2.423 1636 H HA -0.015 4.541 4.556 -0.000 0.000 0.297 1636 H C 3.002 178.337 175.328 0.012 0.000 1.075 1636 H CA 1.429 57.486 56.048 0.016 0.000 1.342 1636 H CB -0.011 29.761 29.762 0.017 0.000 1.395 1636 H HN 0.409 nan 8.280 nan 0.000 0.530 1637 S N 0.577 116.349 115.700 0.121 0.000 2.406 1637 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 1637 S C 2.107 176.731 174.600 0.041 0.000 1.020 1637 S CA 0.699 58.940 58.200 0.070 0.000 0.965 1637 S CB 0.030 63.261 63.200 0.051 0.000 0.798 1637 S HN 0.321 nan 8.310 nan 0.000 0.488 1638 R N 1.386 121.902 120.500 0.026 0.000 2.092 1638 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 1638 R C 2.140 178.443 176.300 0.004 0.000 1.119 1638 R CA 1.655 57.761 56.100 0.009 0.000 0.970 1638 R CB -0.715 29.584 30.300 -0.003 0.000 0.864 1638 R HN 0.309 nan 8.270 nan 0.000 0.440 1639 T N 0.253 114.807 114.554 -0.000 0.000 2.622 1639 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 1639 T C 1.805 176.517 174.700 0.019 0.000 1.047 1639 T CA 1.810 63.910 62.100 0.001 0.000 1.159 1639 T CB -0.304 68.564 68.868 0.001 0.000 0.863 1639 T HN 0.058 nan 8.240 nan 0.000 0.422 1640 V N 1.966 121.902 119.914 0.036 0.000 2.317 1640 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 1640 V C 2.658 178.764 176.094 0.021 0.000 1.065 1640 V CA 2.148 64.468 62.300 0.033 0.000 1.049 1640 V CB -1.216 30.630 31.823 0.037 0.000 0.651 1640 V HN 0.460 nan 8.190 nan 0.000 0.450 1641 S N 0.754 116.464 115.700 0.017 0.000 2.353 1641 S HA -0.260 4.210 4.470 -0.000 0.000 0.222 1641 S C 1.658 176.263 174.600 0.008 0.000 1.035 1641 S CA 1.988 60.194 58.200 0.011 0.000 1.025 1641 S CB -0.595 62.611 63.200 0.010 0.000 0.902 1641 S HN 0.737 nan 8.310 nan 0.000 0.440 1642 D N 1.657 122.061 120.400 0.007 0.000 2.144 1642 D HA -0.028 4.612 4.640 -0.000 0.000 0.200 1642 D C 2.126 178.430 176.300 0.006 0.000 0.978 1642 D CA 1.148 55.150 54.000 0.004 0.000 0.833 1642 D CB -0.581 40.220 40.800 0.001 0.000 0.961 1642 D HN 0.313 nan 8.370 nan 0.000 0.470 1643 S N 0.609 116.315 115.700 0.010 0.000 2.365 1643 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 1643 S C 1.954 176.560 174.600 0.009 0.000 1.039 1643 S CA 0.656 58.863 58.200 0.011 0.000 1.033 1643 S CB -0.182 63.027 63.200 0.016 0.000 0.887 1643 S HN 0.218 nan 8.310 nan 0.000 0.447 1644 I N 1.856 122.432 120.570 0.009 0.000 2.110 1644 I HA -0.144 4.026 4.170 -0.000 0.000 0.236 1644 I C 2.605 178.726 176.117 0.006 0.000 1.068 1644 I CA 1.433 62.738 61.300 0.007 0.000 1.333 1644 I CB -0.989 37.015 38.000 0.008 0.000 1.054 1644 I HN 0.345 nan 8.210 nan 0.000 0.402 1645 K N 1.381 121.784 120.400 0.005 0.000 2.020 1645 K HA -0.282 4.038 4.320 -0.000 0.000 0.212 1645 K C 2.227 178.829 176.600 0.003 0.000 1.050 1645 K CA 2.067 58.356 56.287 0.004 0.000 0.929 1645 K CB -0.205 32.297 32.500 0.003 0.000 0.714 1645 K HN 0.096 nan 8.250 nan 0.000 0.443 1646 K N 0.489 120.891 120.400 0.004 0.000 2.059 1646 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 1646 K C 2.237 178.839 176.600 0.004 0.000 1.050 1646 K CA 1.648 57.937 56.287 0.003 0.000 0.927 1646 K CB -0.268 32.234 32.500 0.004 0.000 0.714 1646 K HN 0.183 nan 8.250 nan 0.000 0.447 1647 L N 1.691 122.917 121.223 0.004 0.000 1.955 1647 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 1647 L C 2.184 179.056 176.870 0.003 0.000 1.072 1647 L CA 1.800 56.642 54.840 0.004 0.000 0.755 1647 L CB -1.125 40.937 42.059 0.005 0.000 0.888 1647 L HN 0.387 nan 8.230 nan 0.000 0.432 1648 I N -0.356 120.216 120.570 0.003 0.000 2.208 1648 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 1648 I C 2.030 178.148 176.117 0.002 0.000 1.097 1648 I CA 2.086 63.388 61.300 0.003 0.000 1.363 1648 I CB -1.163 36.839 38.000 0.003 0.000 1.051 1648 I HN 0.438 nan 8.210 nan 0.000 0.413 1649 T N 0.665 115.220 114.554 0.002 0.000 2.276 1649 T HA -0.367 3.983 4.350 -0.000 0.000 0.218 1649 T C 1.887 176.589 174.700 0.002 0.000 1.547 1649 T CA 3.051 65.152 62.100 0.002 0.000 1.225 1649 T CB -1.348 67.522 68.868 0.002 0.000 0.864 1649 T HN 0.637 nan 8.240 nan 0.000 0.391 1650 S N 1.116 116.818 115.700 0.002 0.000 2.490 1650 S HA -0.328 4.141 4.470 -0.000 0.000 0.276 1650 S C 1.832 176.433 174.600 0.002 0.000 1.078 1650 S CA 2.125 60.326 58.200 0.002 0.000 1.025 1650 S CB -0.884 62.318 63.200 0.003 0.000 0.778 1650 S HN 0.501 nan 8.310 nan 0.000 0.494 1651 M N 1.047 120.649 119.600 0.002 0.000 2.193 1651 M HA 0.042 4.522 4.480 -0.000 0.000 0.265 1651 M C 1.454 177.754 176.300 0.001 0.000 1.071 1651 M CA 0.934 56.235 55.300 0.002 0.000 1.140 1651 M CB -0.340 32.261 32.600 0.002 0.000 1.369 1651 M HN 0.425 nan 8.290 nan 0.000 0.423 1652 R N 0.000 120.501 120.500 0.001 0.000 2.786 1652 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1652 R CA 0.000 56.101 56.100 0.001 0.000 0.921 1652 R CB 0.000 30.301 30.300 0.001 0.000 0.687 1652 R HN 0.000 nan 8.270 nan 0.000 0.535