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 1v5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE RcLPSGKAcA GVTQKIPccG ScVRGKcS 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 c N -1.366 117.234 118.600 -0.000 0.000 2.568 2 c HA -0.098 4.636 4.570 -0.000 -0.164 0.401 2 c C 0.785 174.875 174.090 -0.000 0.000 1.338 2 c CA -1.482 54.847 56.329 -0.000 0.000 1.721 2 c CB -0.597 41.913 42.510 -0.000 0.000 2.624 2 c HN -0.200 8.030 8.230 -0.000 0.000 0.614 3 L N 5.062 126.285 121.223 -0.000 0.000 2.290 3 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 3 L C -0.975 175.895 176.870 -0.000 0.000 1.078 3 L CA -1.995 52.845 54.840 -0.000 0.000 0.815 3 L CB 0.509 42.568 42.059 -0.000 0.000 1.162 3 L HN -0.134 8.096 8.230 -0.000 0.000 0.435 4 P HA 0.165 4.585 4.420 -0.000 0.000 0.275 4 P C -0.981 176.319 177.300 -0.000 0.000 1.227 4 P CA -0.564 62.536 63.100 -0.000 0.000 0.781 4 P CB 0.416 32.116 31.700 -0.000 0.000 0.906 5 S N 2.058 117.758 115.700 -0.000 0.000 2.537 5 S HA -0.432 4.140 4.470 -0.000 -0.103 0.280 5 S C 1.602 176.202 174.600 -0.000 0.000 1.335 5 S CA 1.451 59.651 58.200 -0.000 0.000 1.025 5 S CB 0.383 63.583 63.200 -0.000 0.000 0.836 5 S HN -0.203 8.107 8.310 -0.000 0.000 0.523 6 G N -0.159 108.641 108.800 -0.000 0.000 2.131 6 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.223 6 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.223 6 G C -1.317 173.583 174.900 -0.000 0.000 0.990 6 G CA -0.076 45.024 45.100 -0.000 0.000 0.671 6 G HN 0.124 8.414 8.290 -0.000 0.000 0.521 7 K N -0.667 119.733 120.400 -0.000 0.000 2.350 7 K HA 0.311 4.631 4.320 -0.000 0.000 0.241 7 K C -1.774 174.826 176.600 -0.000 0.000 0.994 7 K CA -1.815 54.472 56.287 -0.000 0.000 0.839 7 K CB 2.798 35.298 32.500 -0.000 0.000 1.244 7 K HN -0.506 7.706 8.250 -0.000 0.038 0.443 8 A N 2.365 125.185 122.820 -0.000 0.000 2.650 8 A HA 0.455 4.922 4.320 -0.000 -0.148 0.320 8 A C -0.455 177.129 177.584 -0.000 0.000 1.466 8 A CA -0.733 51.304 52.037 -0.000 0.000 1.099 8 A CB -0.431 18.569 19.000 -0.000 0.000 1.136 8 A HN 0.307 8.457 8.150 -0.000 0.000 0.532 9 c N 0.893 119.493 118.600 -0.000 0.000 2.311 9 c HA 0.055 4.625 4.570 -0.000 0.000 0.357 9 c C -0.541 173.549 174.090 -0.000 0.000 1.086 9 c CA -2.281 54.048 56.329 -0.000 0.000 1.486 9 c CB -2.755 39.755 42.510 -0.000 0.000 1.974 9 c HN 0.201 8.431 8.230 -0.000 0.000 0.508 10 A N 5.024 127.844 122.820 -0.000 0.000 3.064 10 A HA 0.311 4.631 4.320 -0.000 0.000 0.339 10 A C -0.605 176.979 177.584 -0.000 0.000 1.078 10 A CA -0.090 51.947 52.037 -0.000 0.000 0.869 10 A CB -0.077 18.923 19.000 -0.000 0.000 1.067 10 A HN -0.011 8.139 8.150 -0.000 0.000 0.480 11 G N 1.429 110.229 108.800 -0.000 0.000 4.034 11 G HA2 0.046 4.006 3.960 -0.000 0.000 0.243 11 G HA3 0.046 4.006 3.960 -0.000 0.000 0.243 11 G C -0.699 174.201 174.900 -0.000 0.000 3.856 11 G CA 0.508 45.608 45.100 -0.000 0.000 0.558 11 G HN -0.434 7.856 8.290 -0.000 0.000 0.231 12 V N 0.156 120.070 119.914 -0.000 0.000 2.495 12 V HA -0.438 3.682 4.120 -0.000 0.000 0.260 12 V C 0.911 177.005 176.094 -0.000 0.000 1.097 12 V CA 2.342 64.642 62.300 -0.000 0.000 1.105 12 V CB -0.130 31.693 31.823 -0.000 0.000 0.678 12 V HN 0.119 8.309 8.190 -0.000 0.000 0.469 13 T N -0.135 114.419 114.554 -0.000 0.000 3.406 13 T HA 0.094 4.444 4.350 -0.000 0.000 0.244 13 T C -0.194 174.506 174.700 -0.000 0.000 0.949 13 T CA -0.368 61.732 62.100 -0.000 0.000 0.926 13 T CB -0.668 68.200 68.868 -0.000 0.000 1.089 13 T HN -0.330 7.867 8.240 -0.000 0.043 0.604 14 Q N 0.109 119.909 119.800 -0.000 0.000 2.189 14 Q HA 0.169 4.509 4.340 -0.000 0.000 0.193 14 Q C 0.196 176.196 176.000 -0.000 0.000 1.034 14 Q CA -0.723 55.080 55.803 -0.000 0.000 1.062 14 Q CB 0.607 29.345 28.738 -0.000 0.000 1.118 14 Q HN -0.395 7.764 8.270 -0.000 0.110 0.569 15 K N -2.605 117.795 120.400 -0.000 0.000 2.062 15 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 15 K C -0.556 176.044 176.600 -0.000 0.000 1.051 15 K CA 1.096 57.383 56.287 -0.000 0.000 0.941 15 K CB 0.089 32.589 32.500 -0.000 0.000 0.719 15 K HN 0.250 8.500 8.250 -0.000 0.000 0.440 16 I N -2.219 118.351 120.570 -0.000 0.000 2.656 16 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 16 I C -2.727 173.390 176.117 -0.000 0.000 1.144 16 I CA -4.499 56.801 61.300 -0.000 0.000 1.038 16 I CB 1.555 39.555 38.000 -0.000 0.000 1.244 16 I HN -0.469 7.741 8.210 -0.000 0.000 0.420 17 P HA 0.068 4.488 4.420 -0.000 0.000 0.286 17 P C -0.963 176.337 177.300 -0.000 0.000 1.293 17 P CA -1.369 61.731 63.100 -0.000 0.000 0.770 17 P CB 0.916 32.616 31.700 -0.000 0.000 1.206 18 c N -0.487 118.113 118.600 -0.000 0.000 2.651 18 c HA -0.078 4.603 4.570 -0.000 -0.110 0.410 18 c C 2.060 176.150 174.090 -0.000 0.000 1.372 18 c CA 0.620 56.949 56.329 -0.000 0.000 1.707 18 c CB -1.912 40.598 42.510 -0.000 0.000 2.501 18 c HN 0.100 8.330 8.230 -0.000 0.000 0.598 19 c N 8.213 126.813 118.600 -0.000 0.000 2.396 19 c HA -0.322 4.248 4.570 -0.000 0.000 0.279 19 c C 0.764 174.854 174.090 -0.000 0.000 1.229 19 c CA 2.261 58.590 56.329 -0.000 0.000 1.801 19 c CB -1.067 41.443 42.510 -0.000 0.000 2.050 19 c HN 0.544 8.750 8.230 -0.000 0.024 0.491 20 G N -2.913 105.887 108.800 -0.000 0.000 2.992 20 G HA2 0.264 4.224 3.960 -0.000 0.000 0.201 20 G HA3 0.264 4.224 3.960 -0.000 0.000 0.201 20 G C -2.292 172.608 174.900 -0.000 0.000 2.057 20 G CA -0.010 45.090 45.100 -0.000 0.000 0.800 20 G HN -0.210 8.046 8.290 -0.000 0.034 0.700 21 S N 0.011 115.711 115.700 -0.000 0.000 2.677 21 S HA 0.108 4.578 4.470 -0.000 0.000 0.283 21 S C -1.217 173.383 174.600 -0.000 0.000 1.159 21 S CA -1.133 57.067 58.200 -0.000 0.000 1.001 21 S CB 1.565 64.766 63.200 -0.000 0.000 1.032 21 S HN -0.136 8.174 8.310 -0.000 0.000 0.487 22 c N 7.146 125.746 118.600 -0.000 0.000 2.555 22 c HA -0.057 4.513 4.570 -0.000 0.000 0.385 22 c C -0.642 173.448 174.090 -0.000 0.000 1.296 22 c CA -0.323 56.006 56.329 -0.000 0.000 1.757 22 c CB -1.861 40.649 42.510 -0.000 0.000 2.445 22 c HN 0.604 8.834 8.230 -0.000 0.000 0.571 23 V N 8.620 128.534 119.914 -0.000 0.000 2.789 23 V HA 0.262 4.382 4.120 -0.000 0.000 0.311 23 V C -0.437 175.657 176.094 -0.000 0.000 1.073 23 V CA -1.628 60.672 62.300 -0.000 0.000 0.921 23 V CB 2.803 34.626 31.823 -0.000 0.000 1.009 23 V HN 0.282 8.472 8.190 -0.000 0.000 0.426 24 R N 6.991 127.491 120.500 -0.000 0.000 3.525 24 R HA -0.335 4.005 4.340 -0.000 0.000 0.276 24 R C 0.255 176.555 176.300 -0.000 0.000 1.116 24 R CA 0.500 56.600 56.100 -0.000 0.000 0.745 24 R CB -1.485 28.815 30.300 -0.000 0.000 1.185 24 R HN 0.921 9.191 8.270 -0.000 0.000 0.454 25 G N -5.193 103.607 108.800 -0.000 0.000 2.258 25 G HA2 -0.382 3.765 3.960 -0.000 0.000 0.274 25 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.274 25 G C -1.610 173.290 174.900 -0.000 0.000 1.021 25 G CA 0.431 45.531 45.100 -0.000 0.000 0.798 25 G HN 0.409 8.680 8.290 -0.000 0.019 0.507 26 K N -1.089 119.311 120.400 -0.000 0.000 2.601 26 K HA 0.473 4.959 4.320 -0.000 -0.166 0.249 26 K C -1.139 175.461 176.600 -0.000 0.000 0.966 26 K CA -1.838 54.449 56.287 -0.000 0.000 0.827 26 K CB 2.951 35.451 32.500 -0.000 0.000 1.178 26 K HN -0.419 7.673 8.250 -0.000 0.158 0.437 27 c N 8.224 126.824 118.600 -0.000 0.000 2.531 27 c HA -0.171 4.399 4.570 -0.000 0.000 0.401 27 c C -0.701 173.389 174.090 -0.000 0.000 1.473 27 c CA 2.041 58.370 56.329 -0.000 0.000 1.472 27 c CB -2.281 40.229 42.510 -0.000 0.000 2.429 27 c HN 0.585 8.815 8.230 -0.000 0.000 0.620 28 S N 0.000 115.700 115.700 -0.000 0.000 2.498 28 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 28 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 28 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 28 S HN 0.000 8.206 8.310 -0.000 0.104 0.517