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 1vzm_1_B DATA FIRST_RESID 4 DATA SEQUENCE ELTLAQTXSL RXVCXTNMAC DXMADAQGIV AAYQAFYGPI PF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.592 176.600 -0.013 0.000 1.382 4 E CA 0.000 56.404 56.400 0.006 0.000 0.976 4 E CB 0.000 29.715 29.700 0.025 0.000 0.812 5 L N 3.166 124.377 121.223 -0.019 0.000 2.399 5 L HA 0.512 4.853 4.340 0.001 0.000 0.266 5 L C 0.569 177.385 176.870 -0.090 0.000 1.114 5 L CA -0.378 54.423 54.840 -0.065 0.000 0.804 5 L CB 1.090 43.124 42.059 -0.041 0.000 1.146 5 L HN 0.440 nan 8.230 nan 0.000 0.451 6 T N -1.548 112.916 114.554 -0.149 0.000 2.824 6 T HA 0.319 4.669 4.350 0.001 0.000 0.277 6 T C 1.354 175.981 174.700 -0.121 0.000 0.975 6 T CA -0.773 61.250 62.100 -0.129 0.000 0.966 6 T CB 0.945 69.723 68.868 -0.149 0.000 1.054 6 T HN 0.449 nan 8.240 nan 0.000 0.533 7 L N 0.588 121.756 121.223 -0.092 0.000 2.012 7 L HA -0.102 4.239 4.340 0.001 0.000 0.210 7 L C 3.243 180.056 176.870 -0.095 0.000 1.073 7 L CA 1.897 56.691 54.840 -0.076 0.000 0.748 7 L CB -1.121 40.904 42.059 -0.056 0.000 0.891 7 L HN 0.943 nan 8.230 nan 0.000 0.431 8 A N -0.635 122.113 122.820 -0.120 0.000 1.902 8 A HA -0.254 4.067 4.320 0.001 0.000 0.217 8 A C 2.205 179.681 177.584 -0.181 0.000 1.181 8 A CA 1.646 53.606 52.037 -0.129 0.000 0.623 8 A CB -0.491 18.431 19.000 -0.130 0.000 0.818 8 A HN 0.490 nan 8.150 nan 0.000 0.443 9 Q N -0.451 119.156 119.800 -0.322 0.000 2.050 9 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 9 Q C 0.855 176.755 176.000 -0.168 0.000 0.980 9 Q CA 1.261 56.741 55.803 -0.539 0.000 0.840 9 Q CB -0.468 27.714 28.738 -0.927 0.000 0.898 9 Q HN 0.610 nan 8.270 nan 0.000 0.424 13 L N 1.745 122.960 121.223 -0.015 0.000 2.046 13 L HA 0.102 4.442 4.340 0.001 0.000 0.208 13 L C 1.806 178.707 176.870 0.052 0.000 1.077 13 L CA 1.087 55.875 54.840 -0.086 0.000 0.747 13 L CB -0.541 41.411 42.059 -0.178 0.000 0.896 13 L HN 0.262 nan 8.230 nan 0.000 0.432 20 N N 0.789 119.486 118.700 -0.004 0.000 2.448 20 N HA 0.499 5.239 4.740 0.001 0.000 0.279 20 N C 0.819 176.248 175.510 -0.136 0.000 1.025 20 N CA -0.557 52.459 53.050 -0.057 0.000 0.898 20 N CB 1.796 40.249 38.487 -0.057 0.000 1.303 20 N HN 0.191 nan 8.380 nan 0.000 0.495 21 M N 2.045 121.581 119.600 -0.107 0.000 2.117 21 M HA -0.117 4.363 4.480 0.001 0.000 0.262 21 M C 1.860 178.073 176.300 -0.145 0.000 1.065 21 M CA 1.938 57.182 55.300 -0.094 0.000 1.114 21 M CB -0.033 32.535 32.600 -0.054 0.000 1.361 21 M HN 0.703 nan 8.290 nan 0.000 0.408 22 A N -1.135 121.553 122.820 -0.221 0.000 1.968 22 A HA -0.168 4.152 4.320 0.001 0.000 0.217 22 A C 2.275 179.545 177.584 -0.523 0.000 1.169 22 A CA 1.355 53.241 52.037 -0.251 0.000 0.638 22 A CB -1.230 17.710 19.000 -0.100 0.000 0.812 22 A HN 0.637 nan 8.150 nan 0.000 0.446 23 C N -0.063 118.676 119.300 -0.935 0.000 2.429 23 C HA -0.039 4.421 4.460 0.001 0.000 0.277 23 C C 1.538 176.382 174.990 -0.244 0.000 1.262 23 C CA 0.677 59.205 59.018 -0.817 0.000 1.733 23 C CB -1.159 26.217 27.740 -0.607 0.000 2.010 23 C HN 0.664 nan 8.230 nan 0.000 0.483 27 A N 0.984 123.841 122.820 0.061 0.000 1.933 27 A HA -0.151 4.170 4.320 0.001 0.000 0.218 27 A C 1.308 178.922 177.584 0.050 0.000 1.175 27 A CA 2.322 54.399 52.037 0.068 0.000 0.628 27 A CB -0.704 18.334 19.000 0.063 0.000 0.814 27 A HN 0.662 nan 8.150 nan 0.000 0.444 28 D N -0.075 120.346 120.400 0.035 0.000 2.178 28 D HA 0.008 4.648 4.640 0.001 0.000 0.202 28 D C 2.111 178.430 176.300 0.031 0.000 0.974 28 D CA 1.428 55.445 54.000 0.028 0.000 0.841 28 D CB -0.286 40.525 40.800 0.019 0.000 0.953 28 D HN 0.451 nan 8.370 nan 0.000 0.478 29 A N 0.053 122.895 122.820 0.037 0.000 1.935 29 A HA -0.041 4.279 4.320 0.001 0.000 0.214 29 A C 1.817 179.426 177.584 0.042 0.000 1.178 29 A CA 0.890 52.950 52.037 0.037 0.000 0.640 29 A CB 0.046 19.070 19.000 0.040 0.000 0.825 29 A HN 0.142 nan 8.150 nan 0.000 0.447 30 Q N -1.694 118.138 119.800 0.053 0.000 2.140 30 Q HA 0.384 4.725 4.340 0.001 0.000 0.227 30 Q C 0.309 176.346 176.000 0.060 0.000 0.798 30 Q CA 0.203 56.040 55.803 0.055 0.000 0.987 30 Q CB 1.335 30.112 28.738 0.065 0.000 1.161 30 Q HN 0.760 nan 8.270 nan 0.000 0.480 31 G N 1.539 110.376 108.800 0.062 0.000 2.663 31 G HA2 -0.214 3.747 3.960 0.001 0.000 0.686 31 G HA3 -0.214 3.747 3.960 0.001 0.000 0.686 31 G C -0.003 174.950 174.900 0.088 0.000 1.246 31 G CA -0.337 44.800 45.100 0.063 0.000 0.795 31 G HN 0.120 nan 8.290 nan 0.000 0.627 32 I N 1.004 121.625 120.570 0.086 0.000 2.315 32 I HA -0.043 4.128 4.170 0.001 0.000 0.248 32 I C 2.652 178.861 176.117 0.154 0.000 1.117 32 I CA 2.241 63.610 61.300 0.115 0.000 1.404 32 I CB -0.330 37.722 38.000 0.085 0.000 1.071 32 I HN 0.582 nan 8.210 nan 0.000 0.419 33 V N 1.163 121.149 119.914 0.119 0.000 2.261 33 V HA -0.279 3.841 4.120 0.001 0.000 0.246 33 V C 2.754 178.947 176.094 0.165 0.000 1.047 33 V CA 1.930 64.309 62.300 0.132 0.000 1.015 33 V CB -1.493 30.384 31.823 0.090 0.000 0.642 33 V HN 0.557 nan 8.190 nan 0.000 0.446 34 A N -0.212 122.687 122.820 0.132 0.000 1.902 34 A HA -0.094 4.227 4.320 0.001 0.000 0.217 34 A C 2.402 180.090 177.584 0.173 0.000 1.181 34 A CA 2.082 54.194 52.037 0.126 0.000 0.623 34 A CB -0.762 18.293 19.000 0.092 0.000 0.818 34 A HN 0.571 nan 8.150 nan 0.000 0.443 35 A N -1.484 121.462 122.820 0.210 0.000 1.877 35 A HA -0.117 4.204 4.320 0.001 0.000 0.216 35 A C 2.159 179.975 177.584 0.386 0.000 1.186 35 A CA 1.625 53.838 52.037 0.293 0.000 0.620 35 A CB -0.894 18.242 19.000 0.226 0.000 0.822 35 A HN 0.701 nan 8.150 nan 0.000 0.443 36 Y N 0.563 121.008 120.300 0.241 0.000 2.128 36 Y HA -0.282 4.268 4.550 0.001 0.000 0.284 36 Y C 2.592 178.649 175.900 0.262 0.000 1.154 36 Y CA 2.433 60.712 58.100 0.298 0.000 1.149 36 Y CB -0.303 38.265 38.460 0.180 0.000 0.976 36 Y HN 0.439 nan 8.280 nan 0.000 0.505 37 Q N -0.447 119.544 119.800 0.319 0.000 2.124 37 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 37 Q C 2.488 178.503 176.000 0.024 0.000 0.977 37 Q CA 1.347 57.255 55.803 0.175 0.000 0.850 37 Q CB -0.328 28.496 28.738 0.143 0.000 0.901 37 Q HN 0.612 nan 8.270 nan 0.000 0.429 38 A N -0.165 122.660 122.820 0.009 0.000 1.930 38 A HA -0.117 4.204 4.320 0.001 0.000 0.217 38 A C 1.536 178.858 177.584 -0.436 0.000 1.175 38 A CA 1.126 53.041 52.037 -0.203 0.000 0.627 38 A CB -0.362 18.498 19.000 -0.233 0.000 0.815 38 A HN 0.333 nan 8.150 nan 0.000 0.443 39 F N -3.670 116.130 119.950 -0.249 0.000 2.656 39 F HA 0.201 4.729 4.527 0.001 0.000 0.291 39 F C 1.346 176.605 175.800 -0.901 0.000 1.122 39 F CA 0.581 58.251 58.000 -0.550 0.000 1.427 39 F CB 0.330 38.963 39.000 -0.611 0.000 1.125 39 F HN 0.225 nan 8.300 nan 0.000 0.583 40 Y N -0.464 119.683 120.300 -0.255 0.000 2.563 40 Y HA 0.497 5.047 4.550 0.001 0.000 0.250 40 Y C 1.071 176.798 175.900 -0.289 0.000 1.126 40 Y CA -0.085 57.754 58.100 -0.436 0.000 1.231 40 Y CB 0.501 38.288 38.460 -1.120 0.000 1.288 40 Y HN 0.002 nan 8.280 nan 0.000 0.537 41 G N 0.676 109.432 108.800 -0.073 0.000 2.610 41 G HA2 -0.163 3.798 3.960 0.001 0.000 0.304 41 G HA3 -0.163 3.798 3.960 0.001 0.000 0.304 41 G C -2.901 172.073 174.900 0.123 0.000 1.309 41 G CA -1.424 43.685 45.100 0.016 0.000 0.906 41 G HN -0.104 nan 8.290 nan 0.000 0.521 42 P HA 0.319 nan 4.420 nan 0.000 0.265 42 P C 0.620 178.002 177.300 0.137 0.000 1.193 42 P CA -0.108 63.053 63.100 0.102 0.000 0.765 42 P CB 0.297 32.025 31.700 0.046 0.000 0.823 43 I N 5.890 126.516 120.570 0.093 0.000 2.752 43 I HA -0.025 4.146 4.170 0.001 0.000 0.289 43 I C -1.055 174.913 176.117 -0.249 0.000 1.197 43 I CA -0.904 60.336 61.300 -0.100 0.000 1.432 43 I CB 0.264 38.221 38.000 -0.072 0.000 1.359 43 I HN 0.321 nan 8.210 nan 0.000 0.571 44 P HA 0.183 nan 4.420 nan 0.000 0.236 44 P C -0.636 176.281 177.300 -0.638 0.000 1.709 44 P CA 0.320 63.107 63.100 -0.521 0.000 0.942 44 P CB -0.243 31.153 31.700 -0.506 0.000 1.615 45 F N 0.000 119.935 119.950 -0.026 0.000 2.286 45 F HA 0.000 4.527 4.527 0.001 0.000 0.279 45 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 45 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 45 F HN 0.000 nan 8.300 nan 0.000 0.574