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 1ibk_1_V DATA FIRST_RESID 2 DATA SEQUENCE GKGDRRTRRG KIWRGTYGKY RPRK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.794 174.900 -0.177 0.000 0.946 2 G CA 0.000 45.025 45.100 -0.124 0.000 0.502 3 K N -0.591 119.668 120.400 -0.235 0.000 2.374 3 K HA -0.143 4.177 4.320 0.000 0.000 0.202 3 K C 2.035 178.300 176.600 -0.558 0.000 1.044 3 K CA 1.609 57.664 56.287 -0.385 0.000 0.933 3 K CB -0.088 32.031 32.500 -0.635 0.000 0.745 3 K HN 0.497 nan 8.250 nan 0.000 0.474 4 G N 0.444 108.972 108.800 -0.453 0.000 3.088 4 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 4 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 4 G C -0.395 174.384 174.900 -0.201 0.000 1.159 4 G CA -0.252 44.607 45.100 -0.401 0.000 0.760 4 G HN 0.142 nan 8.290 nan 0.000 0.550 5 D N 0.616 120.923 120.400 -0.155 0.000 2.443 5 D HA 0.164 4.804 4.640 0.000 0.000 0.221 5 D C 1.736 177.970 176.300 -0.110 0.000 1.097 5 D CA -0.841 53.086 54.000 -0.122 0.000 0.865 5 D CB 0.516 41.242 40.800 -0.124 0.000 1.034 5 D HN 0.285 nan 8.370 nan 0.000 0.511 6 R N 2.538 122.985 120.500 -0.089 0.000 2.387 6 R HA 0.013 4.353 4.340 0.000 0.000 0.203 6 R C 0.343 176.524 176.300 -0.198 0.000 1.121 6 R CA 0.655 56.709 56.100 -0.075 0.000 1.129 6 R CB -0.149 30.135 30.300 -0.026 0.000 0.905 6 R HN 0.226 nan 8.270 nan 0.000 0.477 7 R N 0.635 120.933 120.500 -0.338 0.000 2.662 7 R HA 0.095 4.435 4.340 0.000 0.000 0.396 7 R C -0.388 175.490 176.300 -0.704 0.000 1.096 7 R CA 0.179 55.785 56.100 -0.824 0.000 1.081 7 R CB 1.433 31.299 30.300 -0.724 0.000 1.382 7 R HN 0.377 nan 8.270 nan 0.000 0.580 8 T N -3.712 110.685 114.554 -0.262 0.000 2.838 8 T HA 0.322 4.672 4.350 0.000 0.000 0.292 8 T C 0.731 175.455 174.700 0.041 0.000 1.113 8 T CA -0.892 61.174 62.100 -0.057 0.000 1.008 8 T CB 2.396 71.233 68.868 -0.052 0.000 1.259 8 T HN -0.068 nan 8.240 nan 0.000 0.520 9 R N 0.708 121.252 120.500 0.073 0.000 2.127 9 R HA 0.058 4.398 4.340 0.000 0.000 0.228 9 R C 2.577 178.905 176.300 0.046 0.000 1.125 9 R CA 2.083 58.226 56.100 0.072 0.000 0.904 9 R CB -0.830 29.507 30.300 0.061 0.000 0.831 9 R HN 0.771 nan 8.270 nan 0.000 0.431 10 R N -0.704 119.819 120.500 0.039 0.000 2.117 10 R HA -0.103 4.237 4.340 0.000 0.000 0.243 10 R C 2.292 178.638 176.300 0.077 0.000 1.143 10 R CA 1.368 57.500 56.100 0.054 0.000 0.968 10 R CB -0.772 29.548 30.300 0.034 0.000 0.863 10 R HN 0.537 nan 8.270 nan 0.000 0.444 11 G N 1.413 110.231 108.800 0.030 0.000 2.491 11 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 11 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 11 G C 1.288 176.238 174.900 0.083 0.000 1.180 11 G CA 1.056 46.171 45.100 0.025 0.000 0.774 11 G HN 0.158 nan 8.290 nan 0.000 0.562 12 K N 0.455 120.886 120.400 0.052 0.000 1.973 12 K HA 0.085 4.405 4.320 0.000 0.000 0.210 12 K C 2.490 179.087 176.600 -0.004 0.000 1.045 12 K CA 0.831 57.136 56.287 0.030 0.000 0.937 12 K CB -0.807 31.705 32.500 0.021 0.000 0.721 12 K HN 0.422 nan 8.250 nan 0.000 0.438 13 I N -0.776 119.776 120.570 -0.031 0.000 2.103 13 I HA -0.385 3.785 4.170 0.000 0.000 0.241 13 I C 2.115 178.224 176.117 -0.013 0.000 1.036 13 I CA 1.939 63.200 61.300 -0.065 0.000 1.300 13 I CB -0.566 37.428 38.000 -0.009 0.000 1.010 13 I HN 0.302 nan 8.210 nan 0.000 0.406 14 W N 2.060 123.317 121.300 -0.072 0.000 2.298 14 W HA -0.236 4.424 4.660 -0.000 0.000 0.328 14 W C 2.527 179.014 176.519 -0.053 0.000 1.259 14 W CA 1.678 58.991 57.345 -0.054 0.000 1.251 14 W CB -0.334 29.100 29.460 -0.043 0.000 1.161 14 W HN -0.083 nan 8.180 nan 0.000 0.466 15 R N 0.393 121.001 120.500 0.180 0.000 2.386 15 R HA 0.104 4.444 4.340 0.000 0.000 0.216 15 R C 1.246 177.493 176.300 -0.090 0.000 1.119 15 R CA 0.558 56.671 56.100 0.021 0.000 1.158 15 R CB -1.087 29.311 30.300 0.163 0.000 1.057 15 R HN 0.347 nan 8.270 nan 0.000 0.489 16 G N 1.851 110.560 108.800 -0.151 0.000 2.422 16 G HA2 -0.349 3.611 3.960 0.000 0.000 0.301 16 G HA3 -0.349 3.611 3.960 0.000 0.000 0.301 16 G C 0.241 175.051 174.900 -0.150 0.000 0.981 16 G CA 1.063 46.061 45.100 -0.170 0.000 0.994 16 G HN 0.491 nan 8.290 nan 0.000 0.514 17 T N -3.284 111.177 114.554 -0.154 0.000 2.807 17 T HA 0.794 5.144 4.350 0.000 0.000 0.277 17 T C -0.495 174.066 174.700 -0.232 0.000 1.006 17 T CA -1.080 60.966 62.100 -0.091 0.000 1.006 17 T CB 2.202 71.081 68.868 0.018 0.000 1.274 17 T HN 0.334 nan 8.240 nan 0.000 0.569 18 Y N -1.540 118.787 120.300 0.046 0.000 2.581 18 Y HA 0.720 5.270 4.550 0.000 0.000 0.345 18 Y C 0.708 176.644 175.900 0.059 0.000 1.036 18 Y CA -0.223 57.906 58.100 0.049 0.000 1.042 18 Y CB 2.685 41.163 38.460 0.030 0.000 1.289 18 Y HN 1.299 nan 8.280 nan 0.000 0.471 19 G N 0.692 109.636 108.800 0.241 0.000 2.356 19 G HA2 0.058 4.018 3.960 0.000 0.000 0.281 19 G HA3 0.058 4.018 3.960 0.000 0.000 0.281 19 G C -0.756 174.193 174.900 0.083 0.000 1.246 19 G CA -0.853 44.340 45.100 0.156 0.000 0.889 19 G HN 0.499 nan 8.290 nan 0.000 0.486 20 K N -0.725 119.676 120.400 0.003 0.000 2.574 20 K HA 0.120 4.440 4.320 0.000 0.000 0.193 20 K C 0.228 176.538 176.600 -0.484 0.000 1.035 20 K CA 0.948 57.092 56.287 -0.239 0.000 0.982 20 K CB -0.216 32.072 32.500 -0.354 0.000 0.795 20 K HN 0.449 nan 8.250 nan 0.000 0.491 21 Y N -0.510 119.820 120.300 0.050 0.000 2.675 21 Y HA 0.289 4.839 4.550 0.000 0.000 0.248 21 Y C -0.389 175.542 175.900 0.052 0.000 1.161 21 Y CA -0.638 57.487 58.100 0.042 0.000 1.203 21 Y CB 1.088 39.567 38.460 0.031 0.000 1.262 21 Y HN -0.097 nan 8.280 nan 0.000 0.544 22 R N 0.563 121.160 120.500 0.163 0.000 2.518 22 R HA 0.150 4.490 4.340 0.000 0.000 0.218 22 R C -3.651 172.816 176.300 0.278 0.000 1.120 22 R CA -0.767 55.439 56.100 0.177 0.000 0.785 22 R CB 0.568 30.943 30.300 0.125 0.000 1.442 22 R HN -0.034 nan 8.270 nan 0.000 0.325 23 P HA 0.321 nan 4.420 nan 0.000 0.297 23 P C -0.203 177.145 177.300 0.080 0.000 1.307 23 P CA -0.679 62.497 63.100 0.127 0.000 0.773 23 P CB 0.632 32.353 31.700 0.036 0.000 1.265 24 R N 0.139 120.574 120.500 -0.107 0.000 2.363 24 R HA 0.179 4.519 4.340 0.000 0.000 0.236 24 R C 0.098 176.356 176.300 -0.069 0.000 0.966 24 R CA 0.182 56.163 56.100 -0.199 0.000 1.100 24 R CB -0.983 29.152 30.300 -0.276 0.000 1.125 24 R HN 0.528 nan 8.270 nan 0.000 0.514 25 K N 0.000 120.391 120.400 -0.015 0.000 2.780 25 K HA 0.000 4.320 4.320 0.000 0.000 0.191 25 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 25 K CB 0.000 32.503 32.500 0.005 0.000 1.064 25 K HN 0.000 nan 8.250 nan 0.000 0.543